data_r4orssf
# 
_audit.revision_id    1_0
_audit.creation_date  2014-08-06
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4ors 
_cell.length_a      43.1267 
_cell.length_b      45.8187 
_cell.length_c      49.1505 
_cell.angle_alpha   73.1161 
_cell.angle_beta    82.8215 
_cell.angle_gamma   64.9033 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.9800 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.400 
_diffrn_reflns.pdbx_d_res_low    47.036 
_diffrn_reflns.limit_h_max       30 
_diffrn_reflns.limit_h_min       -30 
_diffrn_reflns.limit_k_max       32 
_diffrn_reflns.limit_k_min       -31 
_diffrn_reflns.limit_l_max       35 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            64247 
_diffrn_reflns.pdbx_number_obs   60070 
# 
_entry.id   4ors 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4ors 
_symmetry.space_group_name_H-M   'P 1' 
_symmetry.Int_Tables_number      1 
# 
_symmetry_equiv.id           1 
_symmetry_equiv.pos_as_xyz   'X,  Y,  Z' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1  -30  -17    1 o   10.670   3.3649   10.801   4.4992   10.538   5.0048 0.2629261 6.729867 
1 1 1  -30  -16    1 o   14.354   3.7117   16.226   5.0730   12.482   5.4196 3.744307 7.423435 
1 1 1  -30  -16    2 o   13.851   3.8049   12.529   4.4421   15.173   6.1788 -2.644054 7.609857 
1 1 1  -30  -15    1 o   12.087   3.6800   12.626   4.9880   11.548   5.4121 1.078231 7.360098 
1 1 1  -30  -15    2 o   16.093   3.4461   19.325   4.5644   12.861   5.1642 6.464182 6.892236 
1 1 1  -30  -14    1 o   13.193   3.6680   13.733   5.0500   12.652   5.3212 1.081420 7.336068 
1 1 1  -30  -14    2 o   15.106   3.8074   15.292   5.2903   14.920   5.4771 0.3716755 7.614820 
1 1 1  -30  -14    3 o   11.115   3.3537   10.383   4.2276   11.847   5.2072 -1.463792 6.707303 
1 1 1  -30  -13    1 o   14.985   4.0437   17.481   6.0215   12.489   5.3987 4.991891 8.087300 
1 1 1  -30  -13    2 o   18.167   3.9457   16.276   5.3710   20.057   5.7816 -3.780704 7.891478 
1 1 1  -30  -13    3 o   18.020   3.7631   18.592   4.8678   17.448   5.7400 1.143534 7.526169 
1 1 1  -30  -12    1 o   12.260   3.8529   11.977   5.1992   12.544   5.6875 -0.5674658 7.705836 
1 1 1  -30  -12    2 o   17.717   4.1931   19.274   5.6211   16.160   6.2234 3.114815 8.386140 
1 1 1  -30  -12    3 o   15.124   4.0282   16.821   5.8249   13.427   5.5658 3.394302 8.056462 
1 1 1  -30  -11    1 o   13.377   4.0208   13.243   5.5559   13.511   5.8136 -0.2675762 8.041535 
1 1 1  -30  -11    2 o   16.336   4.4022   14.389   5.4451   18.284   6.9187 -3.895385 8.804415 
1 1 1  -30  -11    3 o   11.891   3.6006   13.015   5.1760   10.768   5.0066 2.246833 7.201166 
1 1 1  -30  -10    1 o   13.619   4.2997   12.639   5.5528   14.599   6.5664 -1.959761 8.599489 
1 1 1  -30  -10    2 o   15.046   4.3600   15.355   5.9012   14.737   6.4198 0.6178846 8.719953 
1 1 1  -30  -10    3 o   13.307   4.0059   13.534   5.6449   13.081   5.6853 0.4528151 8.011714 
1 1 1  -30   -9    1 o   19.162   4.7875   21.862   6.4777   16.462   7.0511 5.399595 9.574915 
1 1 1  -30   -9    2 o   12.289   3.9261   11.536   5.1954   13.042   5.8876 -1.506258 7.852132 
1 1 1  -30   -8    1 o   17.612   4.9671   14.786   6.8399   20.438   7.2043 -5.652797 9.934155 
1 1 1  -29  -20    1 o   9.8274   3.0389   9.6957   4.2287   9.9591   4.3656 -0.2633429 6.077899 
1 1 1  -29  -19    1 o   15.324   3.0811   17.073   4.8209   13.575   3.8380 3.498481 6.162103 
1 1 1  -29  -19    2 o   18.947   3.1709   21.068   4.1287   16.827   4.8138 4.240652 6.341863 
1 1 1  -29  -19    3 o   7.5327   3.5370  ?   ?    7.5327   3.5370      ?      ? 
1 1 1  -29  -18    1 o   11.252   3.3899   11.734   5.0505   10.769   4.5230 0.9656906 6.779794 
1 1 1  -29  -18    2 o   15.856   2.9547   17.569   3.8292   14.144   4.5011 3.424109 5.909495 
1 1 1  -29  -18    3 o   16.011   2.6022   15.359   3.4121   16.663   3.9299 -1.303900 5.204446 
1 1 1  -29  -18    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -17    1 o   14.090   3.8936   16.611   5.8565   11.568   5.1326 5.042776 7.787273 
1 1 1  -29  -17    2 o   19.740   2.9815   22.957   4.2406   16.524   4.1923 6.433229 5.963045 
1 1 1  -29  -17    3 o   12.571   3.0607   11.562   4.1001   13.579   4.5455 -2.017287 6.121447 
1 1 1  -29  -17    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -17    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -16    1 f   16.708   3.0181   23.698   3.9364   9.7183   4.5761 13.98011 6.036267 
1 1 1  -29  -16    2 o   19.897   3.4269   24.283   3.4064   15.511   5.9472 8.772235 6.853710 
1 1 1  -29  -16    3 o   16.222   2.8669   13.831   4.3518   18.613   3.7335 -4.781461 5.733871 
1 1 1  -29  -16    4 o   9.9802   3.2965   9.9802   3.2965  ?   ?       ?      ? 
1 1 1  -29  -16    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -15    1 o   10.178   3.3245   9.0492   4.2661   11.308   5.1001 -2.258502 6.649089 
1 1 1  -29  -15    2 o   18.239   3.4129   22.667   3.6934   13.812   5.7402 8.854942 6.825785 
1 1 1  -29  -15    3 o   11.683   3.2134   11.694   4.1949   11.673   4.8689 0.2062225E-01 6.426788 
1 1 1  -29  -15    4 o   7.5040   2.9318   7.5040   2.9318  ?   ?       ?      ? 
1 1 1  -29  -15    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -14    1 o   12.078   3.6336   13.311   5.1055   10.845   5.1717 2.466276 7.267168 
1 1 1  -29  -14    2 o   20.675   3.3810   26.308   3.9850   15.042   5.4629 11.26624 6.761932 
1 1 1  -29  -14    3 o   20.725   3.3073   18.603   4.2241   22.847   5.0901 -4.243181 6.614511 
1 1 1  -29  -14    4 o   19.409   3.2220   19.409   3.2220  ?   ?       ?      ? 
1 1 1  -29  -14    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -13    1 o   16.717   3.8937   21.815   5.6285   11.618   5.3818 10.19632 7.787433 
1 1 1  -29  -13    2 o   17.135   3.7932   18.872   5.1056   15.398   5.6113 3.473899 7.586394 
1 1 1  -29  -13    3 o   26.691   3.2804   28.939   3.2210   24.444   5.7156 4.495613 6.560768 
1 1 1  -29  -13    4 o   30.997   2.6486   33.347   2.9965   28.647   4.3683 4.700125 5.297291 
1 1 1  -29  -13    5 f   10.611   2.7407   10.611   2.7407  ?   ?       ?      ? 
1 1 1  -29  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -12    1 o   17.654   4.2669   19.314   5.6500   15.994   6.3954 3.319642 8.533708 
1 1 1  -29  -12    2 o   13.585   3.8499   14.279   5.4229   12.892   5.4663 1.387081 7.699865 
1 1 1  -29  -12    3 o   19.954   3.8693   19.890   5.0850   20.017   5.8333 -0.1270218 7.738548 
1 1 1  -29  -12    4 o   31.562   2.8237   27.374   4.1220   35.751   3.8602 -8.377607 5.647346 
1 1 1  -29  -12    5 f   7.2251   3.0296   7.2251   3.0296  ?   ?       ?      ? 
1 1 1  -29  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -11    1 o   24.965   4.9238   32.274   7.2389   17.656   6.6764 14.61750 9.847636 
1 1 1  -29  -11    2 o   11.992   3.6812   11.856   4.8732   12.129   5.5187 -0.2728195 7.362345 
1 1 1  -29  -11    3 f   17.064   6.3982  ?   ?    17.064   6.3982      ?      ? 
1 1 1  -29  -11    4 o   21.101   3.4820   21.597   4.4595   20.604   5.3487 0.9937115 6.963926 
1 1 1  -29  -11    5 o   13.935   3.2011   14.372   4.1112   13.499   4.9078 0.8731680 6.402215 
1 1 1  -29  -11    6 o   11.480   1.5599   11.480   1.5599  ?   ?       ?      ? 
1 1 1  -29  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29  -10    1 o   12.452   3.9146   12.008   5.3286   12.896   5.7361 -0.8876228 7.829207 
1 1 1  -29  -10    2 o   20.497   4.7132   25.703   7.0885   15.292   6.2136 10.41084 9.426318 
1 1 1  -29  -10    3 o   15.970   4.1531   18.830   6.0747   13.111   5.6649 5.718166 8.306174 
1 1 1  -29  -10    4 o   14.355   3.8509   12.808   4.8333   15.901   5.9964 -3.093007 7.701767 
1 1 1  -29  -10    5 o   17.245   3.6328   15.518   4.8286   18.971   5.4291 -3.452855 7.265690 
1 1 1  -29  -10    6 o   8.3248   3.4124   8.3248   3.4124  ?   ?       ?      ? 
1 1 1  -29  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -29   -9    1 o   15.247   4.4214   13.997   5.8511   16.498   6.6303 -2.501085 8.842887 
1 1 1  -29   -9    2 o   13.093   3.9765   14.241   5.7540   11.944   5.4901 2.297017 7.952984 
1 1 1  -29   -9    3 o   13.805   4.0067   14.073   5.5964   13.536   5.7354 0.5371332 8.013394 
1 1 1  -29   -9    4 o   12.497   3.7977   12.243   5.0981   12.751   5.6301 -0.5084591 7.595319 
1 1 1  -29   -9    5 o   11.162   3.3674   11.995   4.8090   10.329   4.7150 1.665750 6.734849 
1 1 1  -29   -9    6 o   16.377   3.1275   14.442   4.4197   18.312   4.4263 -3.869964 6.255079 
1 1 1  -29   -9    7 o   6.6557   2.5533   6.6557   2.5533  ?   ?       ?      ? 
1 1 1  -29   -8    1 o   18.308   4.8169   18.982   6.6661   17.634   6.9552 1.347553 9.633901 
1 1 1  -29   -8    2 o   18.854   4.7793   20.264   7.0584   17.443   6.4455 2.820530 9.558577 
1 1 1  -29   -8    3 o   51.608   3.9320   55.780   5.7182   47.437   5.3987 8.342796 7.864084 
1 1 1  -29   -8    4 o   28.901   4.1621   25.042   6.7348   32.759   4.8924 -7.717319 8.324256 
1 1 1  -29   -8    5 o   16.388   3.9191   13.041   5.1082   19.736   5.9450 -6.694568 7.838115 
1 1 1  -29   -8    6 o   12.059   3.4895   14.403   5.4997   9.7140   4.2966 4.689425 6.979094 
1 1 1  -29   -8    7 o   10.941   2.5885   12.462   3.0613   9.4200   4.1750 3.041901 5.177081 
1 1 1  -29   -7    1 o   34.631   4.3548   40.268   4.8544   28.993   7.2314 11.27474 8.709612 
1 1 1  -29   -7    2 f   27.310   4.4621   23.869   6.2737   30.752   6.3468 -6.883535 8.924233 
1 1 1  -29   -7    3 o   32.989   3.6158   31.627   5.0722   34.350   5.1545 -2.723240 7.231595 
1 1 1  -29   -7    4 o   15.896   4.3571   17.120   6.2490   14.672   6.0736 2.447796 8.714293 
1 1 1  -29   -7    5 o   24.423   3.9379   27.986   5.1671   20.861   5.9438 7.124750 7.875819 
1 1 1  -29   -7    6 o   13.129   3.6833   13.900   5.6208   12.358   4.7618 1.541924 7.366686 
1 1 1  -29   -6    1 f   25.597   4.9121   23.929   6.9613   27.265   6.9322 -3.336498 9.824166 
1 1 1  -29   -6    2 o   21.558   4.9912   25.132   7.6467   17.985   6.4168 7.147081 9.982360 
1 1 1  -29   -6    3 o   15.757   4.5300   15.932   6.8194   15.582   5.9649 0.3504353 9.060004 
1 1 1  -29   -6    4 o   14.231   4.2216   12.997   5.6637   15.465   6.2619 -2.468594 8.443285 
1 1 1  -29   -6    5 o   12.428   3.9102   12.853   5.6096   12.003   5.4490 0.8500023 7.820422 
1 1 1  -29   -6    6 f   12.599   3.7622   13.883   5.7780   11.316   4.8197 2.566607 7.524305 
1 1 1  -29   -5    1 o   14.750   4.4420   15.787   6.3139   13.712   6.2497 2.074982 8.883952 
1 1 1  -29   -5    2 o   17.528   5.0875   18.982   7.9536   16.074   6.3460 2.907978 10.17509 
1 1 1  -29   -5    3 o   14.289   4.2215   14.702   6.0589   13.876   5.8800 0.8256636 8.443071 
1 1 1  -29   -5    4 o   11.604   3.6873   11.701   5.2085   11.508   5.2207 0.1935043 7.374551 
1 1 1  -29   -5    5 o   13.333   4.0721   12.000   5.2775   14.666   6.2029 -2.666215 8.144188 
1 1 1  -29   -4    1 o   26.192   4.6007   26.198   6.5021   26.186   6.5107 0.1168633E-01 9.201434 
1 1 1  -29   -4    2 o   16.695   4.6836   18.935   7.1182   14.454   6.0888 4.481315 9.367114 
1 1 1  -29   -4    3 o   15.444   4.5836   16.085   6.4489   14.802   6.5151 1.282871 9.167118 
1 1 1  -28  -22    1 o   11.710   3.2739   13.330   4.8068   10.090   4.4462 3.240040 6.547788 
1 1 1  -28  -22    2 o   13.870   4.5322  ?   ?    13.870   4.5322      ?      ? 
1 1 1  -28  -21    1 o   10.141   3.0632   11.376   4.6385   8.9061   4.0021 2.469859 6.126331 
1 1 1  -28  -21    2 o   8.8358   3.8841  ?   ?    8.8358   3.8841      ?      ? 
1 1 1  -28  -21    3 o   12.262   4.6151  ?   ?    12.262   4.6151      ?      ? 
1 1 1  -28  -20    1 o   12.018   3.1795   13.574   4.6946   10.461   4.2892 3.112565 6.359026 
1 1 1  -28  -20    2 o   20.313   2.6551   25.149   3.2162   15.477   4.2255 9.672401 5.310206 
1 1 1  -28  -20    3 o   18.763   3.4584  ?   ?    18.763   3.4584      ?      ? 
1 1 1  -28  -20    4 o   9.4731   3.3541  ?   ?    9.4731   3.3541      ?      ? 
1 1 1  -28  -19    1 o   12.771   3.0209   14.407   4.5453   11.135   3.9802 3.272186 6.041701 
1 1 1  -28  -19    2 f   14.231   2.8475   18.511   4.1823   9.9503   3.8654 8.560492 5.695000 
1 1 1  -28  -19    3 o   16.261   4.2926  ?   ?    16.261   4.2926      ?      ? 
1 1 1  -28  -19    4 o   11.746   4.1053  ?   ?    11.746   4.1053      ?      ? 
1 1 1  -28  -19    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -19    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -18    1 o   11.058   3.0359   10.222   4.1427   11.893   4.4390 -1.670673 6.071752 
1 1 1  -28  -18    2 o   15.777   2.7275   21.493   3.9227   10.062   3.7908 11.43129 5.455060 
1 1 1  -28  -18    3 o   12.851   3.0186   12.968   4.1800   12.735   4.3561 0.2329960 6.037198 
1 1 1  -28  -18    4 o   13.139   4.7513  ?   ?    13.139   4.7513      ?      ? 
1 1 1  -28  -18    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -18    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -17    1 o   15.367   4.0187   17.649   5.7445   13.085   5.6213 4.563931 8.037311 
1 1 1  -28  -17    2 o   26.144   2.5873   31.709   3.3181   20.579   3.9708 11.12978 5.174693 
1 1 1  -28  -17    3 o   25.581   2.0479   26.504   2.7043   24.657   3.0760 1.847216 4.095757 
1 1 1  -28  -17    4 o   7.9770   3.7718  ?   ?    7.9770   3.7718      ?      ? 
1 1 1  -28  -17    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -17    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -17    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -16    1 o   15.802   3.6814   18.306   4.4502   13.297   5.8658 5.008802 7.362900 
1 1 1  -28  -16    2 o   16.879   3.2701   21.430   3.8281   12.328   5.3029 9.102277 6.540246 
1 1 1  -28  -16    3 o   12.793   3.1217   13.383   4.2651   12.202   4.5596 1.181417 6.243448 
1 1 1  -28  -16    4 f   11.579   3.2557   11.579   3.2557  ?   ?       ?      ? 
1 1 1  -28  -16    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -16    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -15    1 o   17.605   3.9775   20.076   5.5183   15.134   5.7296 4.942636 7.954904 
1 1 1  -28  -15    2 o   26.638   3.0611   39.597   2.8919   13.678   5.3962 25.91949 6.122268 
1 1 1  -28  -15    3 o   14.687   3.5506   12.698   4.1472   16.676   5.7644 -3.977862 7.101208 
1 1 1  -28  -15    4 o   7.9999   2.4999   6.8411   2.8673   9.1587   4.0960 -2.317608 4.999799 
1 1 1  -28  -15    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -14    1 o   15.930   3.5855   20.146   4.7118   11.715   5.4058 8.430964 7.171030 
1 1 1  -28  -14    2 o   11.152   3.3998   9.6273   3.9666   12.677   5.5227 -3.049717 6.799610 
1 1 1  -28  -14    3 o   13.424   3.3204   15.087   4.3963   11.762   4.9771 3.325369 6.640747 
1 1 1  -28  -14    4 o   12.991   2.8335   14.825   3.1286   11.157   4.7250 3.668018 5.666918 
1 1 1  -28  -14    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -13    1 o   18.309   4.2047   21.443   5.5820   15.175   6.2897 6.267757 8.409466 
1 1 1  -28  -13    2 o   23.052   3.3848   26.656   3.5179   19.448   5.7837 7.208637 6.769567 
1 1 1  -28  -13    3 o   23.358   2.9289   20.362   4.3057   26.354   3.9717 -5.992264 5.857797 
1 1 1  -28  -13    4 o   12.380   3.3032   12.764   4.2850   11.996   5.0282 0.7685699 6.606411 
1 1 1  -28  -13    5 o   9.1929   2.5601   9.1929   2.5601  ?   ?       ?      ? 
1 1 1  -28  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -12    1 o   16.591   3.7823   21.123   5.1510   12.059   5.5398 9.064012 7.564514 
1 1 1  -28  -12    2 o   17.313   4.1285   19.599   6.0462   15.027   5.6232 4.572101 8.256953 
1 1 1  -28  -12    3 o   21.531   3.4663   23.904   3.8893   19.158   5.7387 4.746349 6.932509 
1 1 1  -28  -12    4 o   26.691   2.6953   22.839   3.4764   30.544   4.1198 -7.705359 5.390586 
1 1 1  -28  -12    5 o   11.389   3.2815   11.389   3.2815  ?   ?       ?      ? 
1 1 1  -28  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -11    1 o   16.131   4.2725   16.494   5.6865   15.768   6.3782 0.7261314 8.545041 
1 1 1  -28  -11    2 o   15.080   3.7300   15.266   5.3053   14.894   5.2444 0.3725777 7.459908 
1 1 1  -28  -11    3 o   15.968   3.9035   14.033   5.0263   17.903   5.9738 -3.870111 7.807032 
1 1 1  -28  -11    4 o   11.105   3.3484   9.6955   4.1605   12.516   5.2476 -2.820047 6.696821 
1 1 1  -28  -11    5 o   11.961   3.1200   9.9639   3.9444   13.959   4.8351 -3.995113 6.239945 
1 1 1  -28  -11    6 o   20.031   1.8048   20.031   1.8048  ?   ?       ?      ? 
1 1 1  -28  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -10    1 o   16.214   4.4552   14.464   5.8901   17.963   6.6860 -3.498897 8.910473 
1 1 1  -28  -10    2 o   16.699   4.2967   15.870   5.6648   17.529   6.4620 -1.659575 8.593483 
1 1 1  -28  -10    3 f   12.770   3.6613   12.979   4.8468   12.560   5.4890 0.4186954 7.322652 
1 1 1  -28  -10    4 o   19.904   3.4085   19.804   4.0160   20.004   5.5085 -0.2004890 6.817015 
1 1 1  -28  -10    5 o   20.669   3.3938   20.010   4.2600   21.327   5.2843 -1.316542 6.787586 
1 1 1  -28  -10    6 o   24.154   2.4840   24.154   2.4840  ?   ?       ?      ? 
1 1 1  -28  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   -9    1 o   17.795   4.4471   16.726   5.9741   18.864   6.5892 -2.138653 8.894236 
1 1 1  -28   -9    2 f   28.121   3.9480   31.634   4.4876   24.608   6.4968 7.025761 7.896035 
1 1 1  -28   -9    3 o   15.765   4.1090   16.372   5.5247   15.158   6.0838 1.213219 8.218006 
1 1 1  -28   -9    4 o   17.737   4.1708   15.933   5.9904   19.541   5.8050 -3.607610 8.341612 
1 1 1  -28   -9    5 o   29.629   2.8997   25.887   4.1378   33.371   4.0634 -7.484282 5.799340 
1 1 1  -28   -9    6 o   18.811   2.7199   14.380   4.3753   23.243   3.2323 -8.863406 5.439770 
1 1 1  -28   -9    7 o   24.149   1.4453   24.149   1.4453  ?   ?       ?      ? 
1 1 1  -28   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   -8    1 o   31.289   4.2159   30.896   5.0829   31.682   6.7276 -0.7859402 8.431825 
1 1 1  -28   -8    2 o   20.484   5.0554   22.030   7.5138   18.938   6.7654 3.092777 10.11077 
1 1 1  -28   -8    3 o   13.148   3.8916   10.942   4.9466   15.354   6.0092 -4.411757 7.783272 
1 1 1  -28   -8    4 o   23.037   3.8539   23.469   4.9982   22.606   5.8676 0.8632317 7.707801 
1 1 1  -28   -8    5 o   12.244   3.5844   10.126   4.5631   14.362   5.5290 -4.236553 7.168792 
1 1 1  -28   -8    6 o   20.996   3.1231   22.057   4.6025   19.935   4.2229 2.122887 6.246231 
1 1 1  -28   -8    7 o   24.243   1.6019   24.243   1.6019  ?   ?       ?      ? 
1 1 1  -28   -8    8 o   11.027   1.3875   11.027   1.3875  ?   ?       ?      ? 
1 1 1  -28   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   -7    1 o   15.916   4.5664   16.540   6.4075   15.291   6.5078 1.248693 9.132741 
1 1 1  -28   -7    2 o   24.414   4.8277   22.214   7.4013   26.615   6.2006 -4.401251 9.655333 
1 1 1  -28   -7    3 o   15.000   4.1199   14.961   5.9636   15.039   5.6860 -0.7778454E-01 8.239795 
1 1 1  -28   -7    4 o   18.114   4.5205   22.570   7.0003   13.659   5.7215 8.910599 9.040964 
1 1 1  -28   -7    5 o   16.731   4.2946   16.460   5.9329   17.002   6.2109 -0.5428829 8.589211 
1 1 1  -28   -7    6 o   12.682   3.6046   12.776   5.4260   12.588   4.7466 0.1878710 7.209153 
1 1 1  -28   -7    7 o   14.940   3.7706   14.809   5.4299   15.071   5.2332 -0.2626400 7.541229 
1 1 1  -28   -7    8 o   10.190   2.5822   10.190   2.5822  ?   ?       ?      ? 
1 1 1  -28   -7    9 o   11.036   1.4079   11.036   1.4079  ?   ?       ?      ? 
1 1 1  -28   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -28   -6    1 o   21.529   4.7157   22.633   6.0160   20.425   7.2634 2.207619 9.431299 
1 1 1  -28   -6    2 o   14.479   4.2809   15.085   5.9935   13.872   6.1142 1.213071 8.561813 
1 1 1  -28   -6    3 o   13.638   4.0989   12.480   5.4228   14.795   6.1478 -2.315205 8.197722 
1 1 1  -28   -6    4 o   13.187   4.0198   13.128   5.5807   13.246   5.7871 -0.1179123 8.039609 
1 1 1  -28   -6    5 o   15.220   4.3515   16.011   6.4694   14.429   5.8215 1.581542 8.703057 
1 1 1  -28   -6    6 o   15.858   4.2268   21.666   7.1854   10.049   4.4535 11.61762 8.453594 
1 1 1  -28   -6    7 o   15.032   3.7324   14.261   5.1092   15.802   5.4423 -1.540416 7.464805 
1 1 1  -28   -6    8 o   24.075   2.6406   27.273   2.2576   20.877   4.7743 6.396568 5.281136 
1 1 1  -28   -6    9 o   19.972   1.7567   19.972   1.7567  ?   ?       ?      ? 
1 1 1  -28   -5    1 o   28.343   4.4210   29.543   5.5349   27.143   6.8954 2.399902 8.842028 
1 1 1  -28   -5    2 o   19.461   4.5500   18.957   6.4793   19.965   6.3897 -1.008871 9.099978 
1 1 1  -28   -5    3 o   26.040   4.1748   24.483   6.1835   27.598   5.6108 -3.114708 8.349674 
1 1 1  -28   -5    4 o   16.672   4.4418   14.759   5.7689   18.586   6.7556 -3.826748 8.883636 
1 1 1  -28   -5    5 f   17.495   4.4311   17.216   6.1187   17.774   6.4110 -0.5577526 8.862251 
1 1 1  -28   -5    6 o   15.215   4.2134   15.072   5.8234   15.358   6.0908 -0.2863369 8.426727 
1 1 1  -28   -5    7 o   15.095   4.0575   16.349   6.1382   13.841   5.3080 2.507792 8.114978 
1 1 1  -28   -5    8 o   17.090   3.1180   18.490   2.7917   15.689   5.5763 2.801401 6.236056 
1 1 1  -28   -5    9 o   18.084   2.8447   16.477   3.0845   19.691   4.7807 -3.213684 5.689387 
1 1 1  -28   -4    1 o   15.872   4.4771   13.579   5.9145   18.166   6.7227 -4.587543 8.954109 
1 1 1  -28   -4    2 o   17.349   4.3490   19.666   6.1092   15.033   6.1914 4.632697 8.697980 
1 1 1  -28   -4    3 f   16.484   4.3343   16.795   6.0456   16.173   6.2126 0.6227188 8.668633 
1 1 1  -28   -4    4 o   20.426   4.8170   19.115   6.6212   21.737   6.9982 -2.622545 9.634048 
1 1 1  -28   -4    5 o   15.393   4.3126   15.515   6.2216   15.271   5.9737 0.2439489 8.625157 
1 1 1  -28   -4    6 o   12.963   4.0445   12.480   5.5389   13.446   5.8952 -0.9669647 8.089052 
1 1 1  -28   -4    7 o   12.895   3.9061   13.915   5.6906   11.875   5.3523 2.039516 7.812154 
1 1 1  -28   -4    8 o   11.367   3.2234   9.7809   3.6595   12.954   5.3075 -3.172869 6.446803 
1 1 1  -28   -3    1 o   16.889   4.5183   21.300   7.0100   12.479   5.7025 8.821074 9.036546 
1 1 1  -28   -3    2 o   28.283   4.4564   30.454   6.2942   26.113   6.3104 4.341038 8.912812 
1 1 1  -28   -3    3 o   28.302   4.6134   29.315   6.4561   27.289   6.5920 2.026463 9.226870 
1 1 1  -28   -3    4 o   22.121   4.6204   25.352   6.4009   18.891   6.6648 6.460587 9.240707 
1 1 1  -28   -3    5 o   15.760   4.4168   17.166   6.1823   14.354   6.3096 2.811086 8.833547 
1 1 1  -28   -3    6 o   22.170   4.8967   29.215   7.3821   15.125   6.4355 14.09005 9.793427 
1 1 1  -28   -3    7 o   14.924   4.3597   15.223   6.2070   14.624   6.1237 0.5987501 8.719337 
1 1 1  -28   -2    1 o   13.437   6.0157  ?   ?    13.437   6.0157      ?      ? 
1 1 1  -28   -2    2 o   18.411   5.0656   18.699   7.0492   18.123   7.2767 0.5752258 10.13120 
1 1 1  -28   -2    3 f   29.349   5.6300   32.445   8.3048   26.252   7.6039 6.193773 11.26007 
1 1 1  -28   -2    4 o   19.413   5.4009   22.080   8.3051   16.746   6.9068 5.334208 10.80182 
1 1 1  -28   -2    5 o   14.023   4.4635   16.431   7.1413   11.614   5.3567 4.817080 8.927050 
1 1 1  -28   -2    6 o   13.177   4.0855   13.434   5.8458   12.920   5.7090 0.5144377 8.171002 
1 1 1  -28   -1    1 o   17.352   4.8676   19.073   7.2032   15.631   6.5488 3.441841 9.735154 
1 1 1  -28   -1    2 o   17.258   4.7913   20.804   7.3231   13.713   6.1805 7.090607 9.582623 
1 1 1  -28   -1    3 o   14.358   4.5210   14.281   6.2693   14.436   6.5157 -0.1549015 9.042040 
1 1 1  -28   -1    4 o   17.707   4.9464   18.901   6.9657   16.512   7.0247 2.389008 9.892758 
1 1 1  -27  -24    1 o   8.4201   3.8828  ?   ?    8.4201   3.8828      ?      ? 
1 1 1  -27  -23    1 o   16.402   4.9260  ?   ?    16.402   4.9260      ?      ? 
1 1 1  -27  -23    2 o   15.005   5.3060  ?   ?    15.005   5.3060      ?      ? 
1 1 1  -27  -23    3 o   16.401   4.9734  ?   ?    16.401   4.9734      ?      ? 
1 1 1  -27  -22    1 f   9.1516   4.1009  ?   ?    9.1516   4.1009      ?      ? 
1 1 1  -27  -22    2 o   16.771   4.2088  ?   ?    16.771   4.2088      ?      ? 
1 1 1  -27  -22    3 o   11.399   4.5332  ?   ?    11.399   4.5332      ?      ? 
1 1 1  -27  -22    4 o   12.181   4.4478  ?   ?    12.181   4.4478      ?      ? 
1 1 1  -27  -21    1 o   13.088   3.7205   13.658   5.6303   12.517   4.8649 1.141175 7.440947 
1 1 1  -27  -21    2 o   17.313   4.3213  ?   ?    17.313   4.3213      ?      ? 
1 1 1  -27  -21    3 o   20.020   3.6178  ?   ?    20.020   3.6178      ?      ? 
1 1 1  -27  -21    4 o   14.862   4.2232  ?   ?    14.862   4.2232      ?      ? 
1 1 1  -27  -21    5 o   7.3065   3.2258  ?   ?    7.3065   3.2258      ?      ? 
1 1 1  -27  -21    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -20    1 o   14.113   3.3956   15.066   4.9164   13.160   4.6850 1.906431 6.791137 
1 1 1  -27  -20    2 o   19.310   2.8106   25.148   3.6463   13.472   4.2782 11.67586 5.621257 
1 1 1  -27  -20    3 o   14.062   4.3729  ?   ?    14.062   4.3729      ?      ? 
1 1 1  -27  -20    4 o   14.411   4.4562  ?   ?    14.411   4.4562      ?      ? 
1 1 1  -27  -20    5 o   10.465   3.6464  ?   ?    10.465   3.6464      ?      ? 
1 1 1  -27  -20    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -20    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -19    1 o   13.353   3.1337   14.785   4.4543   11.921   4.4090 2.863935 6.267406 
1 1 1  -27  -19    2 o   16.828   3.0896   16.374   4.1382   17.283   4.5888 -0.9097004 6.179177 
1 1 1  -27  -19    3 o   11.404   4.1107  ?   ?    11.404   4.1107      ?      ? 
1 1 1  -27  -19    4 o   10.752   3.2714  ?   ?    10.752   3.2714      ?      ? 
1 1 1  -27  -19    5 o   11.306   4.2219  ?   ?    11.306   4.2219      ?      ? 
1 1 1  -27  -19    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -19    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -19    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -18    1 o   14.705   3.1002   20.129   4.9123   9.2809   3.7835 10.84769 6.200486 
1 1 1  -27  -18    2 o   9.1068   2.7599   10.711   4.4313   7.5030   3.2912 3.207677 5.519773 
1 1 1  -27  -18    3 o   10.226   2.6596   7.1641   3.2595   13.288   4.2035 -6.123511 5.319217 
1 1 1  -27  -18    4 o   20.922   2.7062  ?   ?    20.922   2.7062      ?      ? 
1 1 1  -27  -18    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -18    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -18    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -18    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -18    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -17    1 o   12.562   3.3364   11.952   4.3721   13.172   5.0408 -1.220079 6.672703 
1 1 1  -27  -17    2 o   21.657   2.3745   21.727   3.2978   21.587   3.4172 0.1403046 4.748969 
1 1 1  -27  -17    3 o   10.668   2.8365   10.904   3.7814   10.432   4.2290 0.4723625 5.673077 
1 1 1  -27  -17    4 o   21.471   2.6636  ?   ?    21.471   2.6636      ?      ? 
1 1 1  -27  -17    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -17    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -17    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -17    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -16    1 o   18.214   3.6882   20.822   4.1823   15.607   6.0762 5.214289 7.376440 
1 1 1  -27  -16    2 o   21.512   2.5402   22.550   3.3863   20.474   3.7872 2.075356 5.080367 
1 1 1  -27  -16    3 o   13.479   2.7986   14.271   3.6555   12.688   4.2387 1.583703 5.597250 
1 1 1  -27  -16    4 o   22.440   2.4211   21.791   2.1996   23.089   4.3137 -1.297684 4.842135 
1 1 1  -27  -16    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -16    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -15    1 f   15.075   3.8693   14.575   4.9445   15.576   5.9530 -1.001357 7.738596 
1 1 1  -27  -15    2 o   12.412   3.4382   12.354   4.3292   12.470   5.3426 -0.1157246 6.876380 
1 1 1  -27  -15    3 o   15.993   3.1224   17.168   4.5990   14.818   4.2246 2.349867 6.244819 
1 1 1  -27  -15    4 o   9.7874   2.3430   6.6528   3.0187   12.922   3.5841 -6.269210 4.685959 
1 1 1  -27  -15    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -14    1 o   25.416   3.5346   32.111   3.8111   18.721   5.9538 13.38962 7.069150 
1 1 1  -27  -14    2 o   13.796   3.5581   13.922   4.6855   13.670   5.3560 0.2527237 7.116201 
1 1 1  -27  -14    3 o   17.815   3.5806   16.765   4.5916   18.865   5.4954 -2.099682 7.161170 
1 1 1  -27  -14    4 o   16.545   2.1675   12.209   3.4116   20.880   2.6745 -8.670473 4.334948 
1 1 1  -27  -14    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -13    1 o   11.823   3.6218   11.426   4.8386   12.221   5.3906 -0.7952318 7.243646 
1 1 1  -27  -13    2 o   19.742   3.2746   25.063   3.5452   14.420   5.5066 10.64290 6.549151 
1 1 1  -27  -13    3 o   17.635   2.9929   21.107   3.2008   14.164   5.0580 6.942624 5.985711 
1 1 1  -27  -13    4 o   33.965   2.4316   30.228   3.4890   37.703   3.3879 -7.475487 4.863180 
1 1 1  -27  -13    5 o   10.269   2.2076   10.269   2.2076  ?   ?       ?      ? 
1 1 1  -27  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -12    1 o   11.807   3.6867   10.682   4.5173   12.932   5.8275 -2.250326 7.373325 
1 1 1  -27  -12    2 o   16.057   4.1351   16.024   5.8395   16.091   5.8562 -0.6699371E-01 8.270122 
1 1 1  -27  -12    3 o   19.260   3.5430   18.149   5.0491   20.372   4.9716 -2.223753 7.085930 
1 1 1  -27  -12    4 o   14.067   3.3194   13.207   4.0529   14.926   5.2580 -1.718567 6.638720 
1 1 1  -27  -12    5 o   6.5135   2.7947   6.5135   2.7947  ?   ?       ?      ? 
1 1 1  -27  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -11    1 o   19.017   4.1301   21.847   5.7993   16.186   5.8820 5.661572 8.260179 
1 1 1  -27  -11    2 o   15.920   3.5826   17.641   4.9301   14.199   5.1996 3.442214 7.165291 
1 1 1  -27  -11    3 o   17.888   3.8185   16.251   4.9508   19.524   5.8149 -3.273203 7.637005 
1 1 1  -27  -11    4 o   33.350   2.6112   34.440   3.4149   32.260   3.9512 2.179981 5.222419 
1 1 1  -27  -11    5 o   25.968   2.4585   25.968   2.4585  ?   ?       ?      ? 
1 1 1  -27  -11    6 o   18.598   1.6834   18.598   1.6834  ?   ?       ?      ? 
1 1 1  -27  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -10    1 o   34.307   3.2854   38.292   3.6396   30.322   5.4706 7.969967 6.570740 
1 1 1  -27  -10    2 o   13.455   3.6522   15.704   5.4676   11.206   4.8434 4.497821 7.304304 
1 1 1  -27  -10    3 o   29.534   3.1250   24.011   4.6852   35.056   4.1366 -11.04423 6.249984 
1 1 1  -27  -10    4 o   36.657   2.6073   34.395   3.3893   38.919   3.9629 -4.523331 5.214562 
1 1 1  -27  -10    5 o   36.224   2.3801   37.841   2.6725   34.607   3.9391 3.234173 4.760162 
1 1 1  -27  -10    6 o   21.581   2.3075   21.581   2.3075  ?   ?       ?      ? 
1 1 1  -27  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -9    1 o   14.612   4.2483   12.079   5.2647   17.146   6.6690 -5.066746 8.496660 
1 1 1  -27   -9    2 o   29.177   3.9843   28.986   4.4550   29.368   6.6070 -0.3819294 7.968664 
1 1 1  -27   -9    3 o   39.991   3.1193   36.869   4.3080   43.113   4.5124 -6.243515 6.238650 
1 1 1  -27   -9    4 o   32.752   2.9499   31.647   3.8694   33.858   4.4536 -2.211403 5.899743 
1 1 1  -27   -9    5 o   30.402   2.6781   31.760   3.4066   29.043   4.1333 2.717752 5.356230 
1 1 1  -27   -9    6 o   26.084   1.9024   25.461   2.6856   26.708   2.6952 -1.247133 3.804806 
1 1 1  -27   -9    7 o   18.659   1.2821   18.659   1.2821  ?   ?       ?      ? 
1 1 1  -27   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -8    1 o   15.439   4.3170   15.415   5.9242   15.463   6.2808 -0.4815102E-01 8.633959 
1 1 1  -27   -8    2 o   23.357   4.8599   26.099   7.1728   20.615   6.5595 5.483238 9.719830 
1 1 1  -27   -8    3 o   13.776   3.9915   12.744   5.1729   14.809   6.0803 -2.064793 7.983039 
1 1 1  -27   -8    4 o   18.113   4.0533   19.269   5.4646   16.957   5.9878 2.312300 8.106573 
1 1 1  -27   -8    5 o   12.782   3.6135   11.224   4.5433   14.339   5.6204 -3.115041 7.227077 
1 1 1  -27   -8    6 o   23.792   2.7964   23.858   4.5347   23.725   3.2735 0.1329479 5.592788 
1 1 1  -27   -8    7 o   5.9878   2.6204   5.9878   2.6204  ?   ?       ?      ? 
1 1 1  -27   -8    8 o   12.522   0.9213   12.522   0.9213  ?   ?       ?      ? 
1 1 1  -27   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -7    1 o   38.042   4.3074   43.492   4.0538   32.593   7.6014 10.89967 8.614755 
1 1 1  -27   -7    2 o   19.755   4.6233   18.207   6.2276   21.302   6.8350 -3.095074 9.246678 
1 1 1  -27   -7    3 o   16.130   4.0174   19.342   5.9717   12.919   5.3754 6.423470 8.034706 
1 1 1  -27   -7    4 o   12.714   3.7516   12.304   5.2913   13.123   5.3197 -0.8184166 7.503123 
1 1 1  -27   -7    5 o   22.329   4.0360   23.149   5.8244   21.509   5.5887 1.639835 8.072063 
1 1 1  -27   -7    6 o   24.462   2.9504   28.628   4.2974   20.297   4.0438 8.330698 5.900828 
1 1 1  -27   -7    7 o   20.345   2.8806   15.064   4.6919   25.625   3.3433 -10.56075 5.761193 
1 1 1  -27   -7    8 o   15.150   2.2668   15.150   2.2668  ?   ?       ?      ? 
1 1 1  -27   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -6    1 o   43.930   3.9788   39.910   4.3761   47.951   6.6463 -8.040077 7.957610 
1 1 1  -27   -6    2 o   30.685   4.5826   31.984   6.7882   29.387   6.1579 2.596779 9.165168 
1 1 1  -27   -6    3 o   27.565   3.5228   32.102   4.5442   23.029   5.3843 9.073160 7.045617 
1 1 1  -27   -6    4 o   14.931   4.3346   15.175   6.3149   14.688   5.9394 0.4869595 8.669167 
1 1 1  -27   -6    5 o   23.008   3.9241   25.676   5.0592   20.340   5.9999 5.336197 7.848248 
1 1 1  -27   -6    6 o   17.395   3.6249   16.733   5.4672   18.056   4.7613 -1.323914 7.249872 
1 1 1  -27   -6    7 o   13.439   3.4615   13.992   4.9730   12.886   4.8164 1.106322 6.923053 
1 1 1  -27   -6    8 o   12.944   2.5209   15.232   2.2811   10.656   4.4963 4.576538 5.041867 
1 1 1  -27   -6    9 o   26.004   1.8459   26.004   1.8459  ?   ?       ?      ? 
1 1 1  -27   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -5    1 o   21.500   5.2036   16.093   6.3297   26.906   8.2611 -10.81290 10.40725 
1 1 1  -27   -5    2 o   40.678   3.3680   41.028   4.0107   40.329   5.4119 0.6991844 6.736071 
1 1 1  -27   -5    3 o   30.875   3.7933   31.047   4.4799   30.703   6.1227 0.3441563 7.586616 
1 1 1  -27   -5    4 o   11.617   3.7361   11.074   5.0205   12.160   5.5342 -1.086181 7.472161 
1 1 1  -27   -5    5 o   13.673   3.8999   14.013   5.6433   13.333   5.3842 0.6799870 7.799784 
1 1 1  -27   -5    6 o   15.183   3.8629   16.196   5.7106   14.169   5.2036 2.026732 7.725831 
1 1 1  -27   -5    7 o   14.344   3.7571   17.380   5.7362   11.308   4.8537 6.072389 7.514132 
1 1 1  -27   -5    8 f   15.276   2.7948   17.640   2.6480   12.912   4.9226 4.727753 5.589584 
1 1 1  -27   -5    9 o   19.038   2.6596   20.029   2.5114   18.047   4.6890 1.982178 5.319184 
1 1 1  -27   -5   10 o   13.560   2.6433   13.560   2.6433  ?   ?       ?      ? 
1 1 1  -27   -5   11 o   15.695   1.4151   15.695   1.4151  ?   ?       ?      ? 
1 1 1  -27   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -27   -4    1 o   16.676   4.7759   16.279   6.6779   17.073   6.8295 -0.7946606 9.551834 
1 1 1  -27   -4    2 o   15.283   4.2849   16.589   6.2009   13.977   5.9154 2.611041 8.569866 
1 1 1  -27   -4    3 o   24.370   4.2257   21.481   6.2521   27.260   5.6866 -5.778938 8.451419 
1 1 1  -27   -4    4 o   14.102   4.2012   13.604   5.6424   14.601   6.2260 -0.9975471 8.402319 
1 1 1  -27   -4    5 o   19.126   4.3626   21.966   6.0082   16.286   6.3269 5.680424 8.725112 
1 1 1  -27   -4    6 o   14.287   4.1368   13.711   5.5741   14.863   6.1141 -1.152034 8.273603 
1 1 1  -27   -4    7 o   14.508   3.9161   13.659   5.5820   15.356   5.4941 -1.697712 7.832199 
1 1 1  -27   -4    8 o   28.386   2.3871   27.661   2.0800   29.112   4.2973 -1.451107 4.774197 
1 1 1  -27   -4    9 o   23.879   2.6233   21.832   2.2615   25.926   4.7341 -4.094742 5.246550 
1 1 1  -27   -4   10 o   10.004   2.8344   9.8063   3.5083   10.201   4.4528 -0.3947573 5.668880 
1 1 1  -27   -4   11 o   15.880   2.2642   15.880   2.2642  ?   ?       ?      ? 
1 1 1  -27   -3    1 o   17.854   4.7085   17.181   6.6057   18.528   6.7115 -1.346245 9.416986 
1 1 1  -27   -3    2 f   15.300   4.4338   14.790   6.2153   15.810   6.3250 -1.020578 8.867698 
1 1 1  -27   -3    3 o   17.917   4.6728   18.222   6.7643   17.612   6.4487 0.6102848 9.345637 
1 1 1  -27   -3    4 o   16.772   4.5973   15.891   6.2128   17.654   6.7781 -1.762706 9.194649 
1 1 1  -27   -3    5 o   14.516   4.3043   15.025   6.0523   14.007   6.1218 1.018806 8.608503 
1 1 1  -27   -3    6 o   13.356   3.9999   14.495   5.9015   12.218   5.4007 2.277789 7.999717 
1 1 1  -27   -3    7 f   15.746   4.2359   15.041   5.6772   16.451   6.2881 -1.409906 8.471785 
1 1 1  -27   -3    8 o   31.028   2.8095   28.893   2.6280   33.163   4.9665 -4.269768 5.618939 
1 1 1  -27   -3    9 o   10.310   3.1106   9.9347   3.7855   10.685   4.9370 -0.7498884 6.221265 
1 1 1  -27   -3   10 o   11.701   3.0545   11.097   3.6143   12.306   4.9251 -1.209060 6.109022 
1 1 1  -27   -3   11 o   19.943   3.6536   19.943   3.6536  ?   ?       ?      ? 
1 1 1  -27   -2    1 o   28.544   4.8403   30.188   6.5576   26.901   7.1212 3.286701 9.680596 
1 1 1  -27   -2    2 o   28.546   5.2497   30.564   8.3530   26.528   6.3613 4.035700 10.49948 
1 1 1  -27   -2    3 o   21.341   4.7004   18.724   6.5836   23.958   6.7105 -5.234100 9.400800 
1 1 1  -27   -2    4 o   23.705   4.7789   24.000   6.3619   23.409   7.1329 0.5910397 9.557814 
1 1 1  -27   -2    5 o   15.309   4.3135   16.367   6.1742   14.251   6.0253 2.115870 8.627011 
1 1 1  -27   -2    6 o   14.125   4.2243   13.738   5.9693   14.512   5.9787 -0.7737293 8.448512 
1 1 1  -27   -2    7 o   15.570   4.4423   14.395   5.9745   16.745   6.5757 -2.349922 8.884526 
1 1 1  -27   -2    8 o   31.990   3.2232   33.121   2.9415   30.859   5.7361 2.262720 6.446356 
1 1 1  -27   -2    9 o   19.582   3.1774   17.737   3.3997   21.426   5.3690 -3.688534 6.354810 
1 1 1  -27   -2   10 o   12.441   3.4752   9.7117   4.2480   15.170   5.5013 -5.458396 6.950478 
1 1 1  -27   -1    1 o   14.589   4.5308   16.388   6.9043   12.790   5.8689 3.598382 9.061613 
1 1 1  -27   -1    2 o   16.855   4.6745   18.396   6.8035   15.315   6.4122 3.080916 9.349061 
1 1 1  -27   -1    3 o   16.683   4.8437   18.257   6.9856   15.108   6.7118 3.148928 9.687437 
1 1 1  -27   -1    4 o   21.663   5.0456   23.040   6.8929   20.285   7.3701 2.754536 10.09112 
1 1 1  -27   -1    5 o   22.433   4.6905   24.705   6.7584   20.162   6.5061 4.542883 9.381087 
1 1 1  -27   -1    6 o   17.402   4.8094   17.538   6.6577   17.266   6.9425 0.2715435 9.618898 
1 1 1  -27   -1    7 o   14.433   4.3298   14.183   5.8365   14.682   6.3971 -0.4986744 8.659553 
1 1 1  -27   -1    8 o   24.166   3.3059   24.616   2.7317   23.717   6.0212 0.8995857 6.611854 
1 1 1  -27   -1    9 o   13.901   3.4187   14.684   4.1045   13.119   5.4683 1.564834 6.837369 
1 1 1  -27    0    1 o   20.808   5.0969   22.575   7.2761   19.041   7.1393 3.534504 10.19372 
1 1 1  -27    0    2 o   32.605   4.8060   31.398   6.8912   33.812   6.7009 -2.413618 9.611983 
1 1 1  -27    0    3 o   37.928   4.7304   37.036   6.9138   38.821   6.4580 -1.784920 9.460743 
1 1 1  -27    0    4 o   20.702   5.0835   20.858   6.8245   20.546   7.5363 0.3111858 10.16708 
1 1 1  -27    0    5 o   15.623   4.5978   13.377   5.7805   17.869   7.1517 -4.492175 9.195692 
1 1 1  -27    0    6 o   25.114   4.6247   28.386   6.4045   21.842   6.6733 6.544224 9.249348 
1 1 1  -27    0    7 o   14.361   4.3737   14.936   6.1314   13.787   6.2389 1.149158 8.747430 
1 1 1  -27    0    8 o   17.061   3.9382   16.738   3.8697   17.384   6.8603 -0.6466064 7.876432 
1 1 1  -27    1    1 o   21.962   5.0922   16.870   7.0816   27.054   7.3194 -10.18480 10.18441 
1 1 1  -27    1    2 o   31.179   4.9780   31.769   6.9300   30.590   7.1481 1.178190 9.955940 
1 1 1  -27    1    3 o   26.169   4.9299   24.583   7.0040   27.755   6.9396 -3.172520 9.859715 
1 1 1  -27    1    4 o   14.370   4.4149   13.328   6.0226   15.413   6.4571 -2.085793 8.829813 
1 1 1  -27    1    5 o   15.328   4.4278   13.106   5.7941   17.550   6.6971 -4.444638 8.855617 
1 1 1  -27    1    6 o   16.709   4.6943   16.039   6.1756   17.378   7.0717 -1.339180 9.388661 
1 1 1  -27    2    1 o   18.545   5.3988   23.117   8.7349   13.972   6.3473 9.144719 10.79757 
1 1 1  -27    2    2 o   14.320   4.3973   15.025   6.2446   13.615   6.1928 1.409772 8.794624 
1 1 1  -26  -25    1 o   18.428   5.9279  ?   ?    18.428   5.9279      ?      ? 
1 1 1  -26  -25    2 o   13.874   4.9157  ?   ?    13.874   4.9157      ?      ? 
1 1 1  -26  -24    1 o   12.083   4.7641  ?   ?    12.083   4.7641      ?      ? 
1 1 1  -26  -24    2 o   7.7298   3.6350  ?   ?    7.7298   3.6350      ?      ? 
1 1 1  -26  -24    3 o   14.297   4.5994  ?   ?    14.297   4.5994      ?      ? 
1 1 1  -26  -23    1 o   17.019   4.5980  ?   ?    17.019   4.5980      ?      ? 
1 1 1  -26  -23    2 f   10.306   4.3514  ?   ?    10.306   4.3514      ?      ? 
1 1 1  -26  -23    3 o   8.0048   3.7420  ?   ?    8.0048   3.7420      ?      ? 
1 1 1  -26  -23    4 o   9.4677   4.1089  ?   ?    9.4677   4.1089      ?      ? 
1 1 1  -26  -23    5 o   8.6130   3.8090  ?   ?    8.6130   3.8090      ?      ? 
1 1 1  -26  -22    1 o   23.517   3.6170  ?   ?    23.517   3.6170      ?      ? 
1 1 1  -26  -22    2 o   17.766   4.3444  ?   ?    17.766   4.3444      ?      ? 
1 1 1  -26  -22    3 o   9.8903   4.2254  ?   ?    9.8903   4.2254      ?      ? 
1 1 1  -26  -22    4 o   18.219   5.1675  ?   ?    18.219   5.1675      ?      ? 
1 1 1  -26  -22    5 o   21.966   3.2587  ?   ?    21.966   3.2587      ?      ? 
1 1 1  -26  -22    6 o   16.532   4.7958  ?   ?    16.532   4.7958      ?      ? 
1 1 1  -26  -21    1 o   22.410   2.7487   28.618   3.2103   16.203   4.4626 12.41461 5.497318 
1 1 1  -26  -21    2 o   20.606   3.7710  ?   ?    20.606   3.7710      ?      ? 
1 1 1  -26  -21    3 o   31.204   2.6886  ?   ?    31.204   2.6886      ?      ? 
1 1 1  -26  -21    4 o   13.674   4.4081  ?   ?    13.674   4.4081      ?      ? 
1 1 1  -26  -21    5 o   11.325   4.0895  ?   ?    11.325   4.0895      ?      ? 
1 1 1  -26  -21    6 o   9.7213   3.4783  ?   ?    9.7213   3.4783      ?      ? 
1 1 1  -26  -21    7 o   8.4237   3.3042  ?   ?    8.4237   3.3042      ?      ? 
1 1 1  -26  -21    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -20    1 o   13.271   3.2387   15.285   4.7978   11.257   4.3520 4.028524 6.477499 
1 1 1  -26  -20    2 o   11.486   4.3542  ?   ?    11.486   4.3542      ?      ? 
1 1 1  -26  -20    3 o   10.641   4.4148  ?   ?    10.641   4.4148      ?      ? 
1 1 1  -26  -20    4 o   12.126   4.4933  ?   ?    12.126   4.4933      ?      ? 
1 1 1  -26  -20    5 o   10.857   3.6299  ?   ?    10.857   3.6299      ?      ? 
1 1 1  -26  -20    6 o   6.5608   2.8021  ?   ?    6.5608   2.8021      ?      ? 
1 1 1  -26  -20    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -20    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -20    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -19    1 o   19.601   2.8791   20.725   3.9376   18.477   4.2013 2.247808 5.758110 
1 1 1  -26  -19    2 o   27.192   2.0143   29.055   2.6678   25.329   3.0186 3.725931 4.028540 
1 1 1  -26  -19    3 o   28.779   3.1917  ?   ?    28.779   3.1917      ?      ? 
1 1 1  -26  -19    4 o   16.151   4.1241  ?   ?    16.151   4.1241      ?      ? 
1 1 1  -26  -19    5 o   13.154   3.3623  ?   ?    13.154   3.3623      ?      ? 
1 1 1  -26  -19    6 o   7.4626   3.2862  ?   ?    7.4626   3.2862      ?      ? 
1 1 1  -26  -19    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -19    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -19    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -19   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -18    1 o   10.069   2.8093   8.3008   3.7454   11.836   4.1881 -3.535407 5.618518 
1 1 1  -26  -18    2 o   20.403   2.4210   21.987   3.1085   18.818   3.7125 3.169075 4.842020 
1 1 1  -26  -18    3 o   15.679   2.3603   19.408   2.9613   11.950   3.6761 7.458407 4.720527 
1 1 1  -26  -18    4 o   8.5347   3.0183  ?   ?    8.5347   3.0183      ?      ? 
1 1 1  -26  -18    5 o   9.0344   3.8870  ?   ?    9.0344   3.8870      ?      ? 
1 1 1  -26  -18    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -18    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -18    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -18    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -18   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -17    1 o   8.8775   2.6635   8.2248   3.7431   9.5302   3.7903 -1.305373 5.326976 
1 1 1  -26  -17    2 o   16.325   2.3844   20.588   3.1503   12.063   3.5800 8.525291 4.768738 
1 1 1  -26  -17    3 o   11.137   2.8033   13.804   4.1804   8.4692   3.7359 5.334760 5.606504 
1 1 1  -26  -17    4 o   8.2043   3.5490  ?   ?    8.2043   3.5490      ?      ? 
1 1 1  -26  -17    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -17    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -17    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -17    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -17   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -17   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16    1 o   15.588   2.9991   18.796   4.2792   12.381   4.2032 6.414835 5.998218 
1 1 1  -26  -16    2 o   8.9222   2.7490   7.8564   3.5665   9.9879   4.1843 -2.131475 5.498025 
1 1 1  -26  -16    3 o   9.8424   2.9466   7.4217   3.3049   12.263   4.8792 -4.841252 5.893167 
1 1 1  -26  -16    4 o   10.489   2.3972   11.080   3.0480   9.8980   3.7007 1.182292 4.794315 
1 1 1  -26  -16    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15    1 o   23.881   3.5755   28.870   3.4192   18.892   6.2807 9.978086 7.151080 
1 1 1  -26  -15    2 o   33.578   3.0581   41.329   3.2939   25.827   5.1535 15.50298 6.116223 
1 1 1  -26  -15    3 f   19.987   2.3280   21.969   2.6984   18.006   3.7944 3.962606 4.656055 
1 1 1  -26  -15    4 o   16.993   2.7756   16.069   2.4341   17.917   4.9892 -1.848021 5.551282 
1 1 1  -26  -15    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14    1 o   14.091   3.9496   12.972   4.7747   15.209   6.2927 -2.236676 7.899107 
1 1 1  -26  -14    2 o   13.346   3.7735   13.204   5.0778   13.488   5.5832 -0.2841196 7.546912 
1 1 1  -26  -14    3 o   16.695   3.3121   16.872   3.6783   16.519   5.5091 0.3528214 6.624192 
1 1 1  -26  -14    4 o   17.975   2.1976   18.734   2.8062   17.215   3.3827 1.519846 4.395175 
1 1 1  -26  -14    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13    1 o   31.970   3.3603   40.143   3.1465   23.797   5.9386 16.34566 6.720692 
1 1 1  -26  -13    2 o   16.817   3.6545   17.502   4.6550   16.131   5.6349 1.370687 7.309004 
1 1 1  -26  -13    3 o   11.519   3.3327   9.8534   3.9790   13.185   5.3474 -3.331253 6.665350 
1 1 1  -26  -13    4 f   18.938   2.8706   20.229   2.9708   17.646   4.9129 2.582850 5.741226 
1 1 1  -26  -13    5 o   5.3365   2.3571   5.3365   2.3571  ?   ?       ?      ? 
1 1 1  -26  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12    1 o   38.147   3.1214   39.301   3.4177   36.993   5.2243 2.307487 6.242866 
1 1 1  -26  -12    2 o   30.317   3.3937   32.297   3.7226   28.337   5.6754 3.960423 6.787305 
1 1 1  -26  -12    3 o   12.566   3.2981   13.358   4.4553   11.774   4.8642 1.584052 6.596277 
1 1 1  -26  -12    4 o   15.144   3.1539   16.579   3.6446   13.708   5.1482 2.871618 6.307744 
1 1 1  -26  -12    5 o   15.442   3.1849   15.442   3.1849  ?   ?       ?      ? 
1 1 1  -26  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11    1 o   22.146   3.8483   20.600   4.9510   23.692   5.8929 -3.091936 7.696659 
1 1 1  -26  -11    2 o   11.834   3.3868   11.890   4.6998   11.779   4.8780 0.1103830 6.773696 
1 1 1  -26  -11    3 o   28.919   2.6861   28.293   3.6832   29.545   3.9110 -1.252241 5.372283 
1 1 1  -26  -11    4 o   26.350   2.4561   27.250   2.9021   25.450   3.9633 1.799862 4.912175 
1 1 1  -26  -11    5 o   33.323   2.0345   28.570   2.6102   38.076   3.1215 -9.505701 4.069002 
1 1 1  -26  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10    1 o   17.354   4.1859   17.356   5.7342   17.351   6.0997 0.4152298E-02 8.371789 
1 1 1  -26  -10    2 o   42.690   2.8936   45.525   3.6058   39.855   4.5266 5.670223 5.787214 
1 1 1  -26  -10    3 o   23.562   3.2534   20.297   3.9213   26.827   5.1924 -6.530411 6.506752 
1 1 1  -26  -10    4 o   32.116   2.4769   28.484   3.0827   35.749   3.8778 -7.265862 4.953808 
1 1 1  -26  -10    5 o   23.127   2.6785   23.324   2.8519   22.930   4.5346 0.3938313 5.356906 
1 1 1  -26  -10    6 o   20.130   2.1945   20.130   2.1945  ?   ?       ?      ? 
1 1 1  -26  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -9    1 o   48.986   3.4567   56.532   4.7035   41.440   5.0668 15.09238 6.913401 
1 1 1  -26   -9    2 o   55.406   3.7097   54.347   5.2145   56.464   5.2779 -2.116695 7.419347 
1 1 1  -26   -9    3 o   21.917   3.6213   24.440   4.8090   19.393   5.4157 5.046885 7.242640 
1 1 1  -26   -9    4 o   15.776   3.8328   13.472   4.8547   18.081   5.9325 -4.609331 7.665662 
1 1 1  -26   -9    5 o   33.486   2.7463   29.638   3.8689   37.334   3.8987 -7.696056 5.492522 
1 1 1  -26   -9    6 o   33.764   2.5945   33.764   2.5945  ?   ?       ?      ? 
1 1 1  -26   -9    7 o   14.619   1.1446   14.619   1.1446  ?   ?       ?      ? 
1 1 1  -26   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -8    1 o   16.263   4.2357   14.237   5.7252   18.290   6.2440 -4.053396 8.471395 
1 1 1  -26   -8    2 o   23.972   4.1845   23.828   5.5527   24.117   6.2617 -0.2884083 8.369074 
1 1 1  -26   -8    3 o   25.189   3.9427   22.680   5.4540   27.697   5.6949 -5.016565 7.885351 
1 1 1  -26   -8    4 f   29.470   2.9961   30.754   3.7888   28.185   4.6423 2.568624 5.992167 
1 1 1  -26   -8    5 o   30.387   2.7187   30.318   3.6795   30.456   4.0033 -0.1374531 5.437314 
1 1 1  -26   -8    6 o   24.652   2.4221   26.585   3.6184   22.719   3.2208 3.866259 4.844264 
1 1 1  -26   -8    7 o   14.736   1.9490   14.736   1.9490  ?   ?       ?      ? 
1 1 1  -26   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -7    1 f   22.392   4.8499   22.766   6.0903   22.018   7.5494 0.7478943 9.699718 
1 1 1  -26   -7    2 o   25.902   3.9392   29.183   4.3083   22.622   6.5960 6.560938 7.878350 
1 1 1  -26   -7    3 o   20.399   4.2690   26.644   6.0208   14.154   6.0537 12.48967 8.538015 
1 1 1  -26   -7    4 o   23.642   3.9411   23.028   5.6211   24.256   5.5256 -1.227585 7.882160 
1 1 1  -26   -7    5 o   14.371   3.8408   15.144   5.4812   13.597   5.3818 1.547616 7.681590 
1 1 1  -26   -7    6 o   12.088   3.2009   13.284   4.7395   10.893   4.3036 2.390810 6.401817 
1 1 1  -26   -7    7 o   23.367   2.5636   20.479   3.7896   26.254   3.4537 -5.775064 5.127253 
1 1 1  -26   -7    8 o   9.6752   2.2175   9.6752   2.2175  ?   ?       ?      ? 
1 1 1  -26   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -6    1 o   24.349   4.4800   23.598   5.5644   25.099   7.0227 -1.500971 8.959959 
1 1 1  -26   -6    2 o   16.128   4.3136   13.277   5.3462   18.980   6.7710 -5.703014 8.627206 
1 1 1  -26   -6    3 o   14.918   4.0333   15.638   5.8280   14.199   5.5773 1.438725 8.066649 
1 1 1  -26   -6    4 o   19.735   4.3012   22.960   5.9473   16.510   6.2152 6.450014 8.602333 
1 1 1  -26   -6    5 o   20.819   3.8621   16.955   5.7196   24.684   5.1914 -7.729252 7.724273 
1 1 1  -26   -6    6 o   17.281   3.5279   20.036   5.1334   14.526   4.8408 5.510083 7.055870 
1 1 1  -26   -6    7 f   14.943   3.8420   17.325   5.9349   12.560   4.8807 4.764499 7.684015 
1 1 1  -26   -6    8 o   25.316   2.1629   28.579   1.7251   22.054   3.9669 6.524321 4.325777 
1 1 1  -26   -6    9 o   15.348   2.1657   15.348   2.1657  ?   ?       ?      ? 
1 1 1  -26   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -5    1 o   54.961   3.5904   51.957   4.5978   57.965   5.5158 -6.007999 7.180814 
1 1 1  -26   -5    2 o   30.528   4.5016   28.902   7.3074   32.154   5.2591 -3.251888 9.003128 
1 1 1  -26   -5    3 o   13.795   3.9324   12.488   5.4004   15.102   5.7177 -2.614170 7.864854 
1 1 1  -26   -5    4 o   21.112   3.8456   23.871   5.2217   18.354   5.6471 5.517151 7.691297 
1 1 1  -26   -5    5 o   16.422   4.0345   16.233   5.8343   16.610   5.5740 -0.3770370 8.068962 
1 1 1  -26   -5    6 o   12.315   3.5188   13.775   5.2721   10.855   4.6619 2.919222 7.037634 
1 1 1  -26   -5    7 o   15.233   3.7510   13.749   5.1880   16.717   5.4188 -2.967967 7.501931 
1 1 1  -26   -5    8 o   30.550   2.2661   31.452   2.3004   29.649   3.9051 1.802385 4.532249 
1 1 1  -26   -5    9 o   12.576   3.0404   11.032   3.6545   14.120   4.8601 -3.087915 6.080795 
1 1 1  -26   -5   10 o   14.948   1.9477   14.948   1.9477  ?   ?       ?      ? 
1 1 1  -26   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -4    1 o   55.693   3.9962   51.466   5.0179   59.921   6.2210 -8.455044 7.992469 
1 1 1  -26   -4    2 o   17.011   4.3526   14.690   5.9586   19.333   6.3464 -4.642941 8.705265 
1 1 1  -26   -4    3 o   15.719   4.4030   14.724   5.9661   16.714   6.4769 -1.990243 8.805923 
1 1 1  -26   -4    4 o   27.947   4.1664   28.004   5.4726   27.891   6.2839 0.1130676 8.332865 
1 1 1  -26   -4    5 o   18.842   4.7773   22.351   7.3491   15.332   6.1058 7.019333 9.554569 
1 1 1  -26   -4    6 o   13.348   3.9072   13.064   5.2248   13.631   5.8109 -0.5664320 7.814384 
1 1 1  -26   -4    7 o   19.706   3.7014   23.777   5.1120   15.635   5.3543 8.142110 7.402743 
1 1 1  -26   -4    8 o   19.545   2.8876   22.501   2.4359   16.590   5.2363 5.910482 5.775123 
1 1 1  -26   -4    9 o   12.386   3.0386   11.199   3.1612   13.572   5.1904 -2.372211 6.077293 
1 1 1  -26   -4   10 o   10.634   2.8057   10.913   3.4130   10.354   4.4541 0.5588512 5.611381 
1 1 1  -26   -4   11 o   17.131   2.3097   17.131   2.3097  ?   ?       ?      ? 
1 1 1  -26   -4   12 o   11.140   2.5472   11.140   2.5472  ?   ?       ?      ? 
1 1 1  -26   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -3    1 o   22.791   5.1194   20.733   6.6884   24.850   7.7523 -4.116400 10.23881 
1 1 1  -26   -3    2 o   20.044   4.7318   20.825   6.1923   19.262   7.1564 1.562511 9.463514 
1 1 1  -26   -3    3 o   14.985   4.2250   13.475   5.8339   16.494   6.1131 -3.019051 8.450072 
1 1 1  -26   -3    4 o   23.878   4.4055   26.934   5.4858   20.821   6.8950 6.113558 8.811086 
1 1 1  -26   -3    5 f   33.938   3.5456   33.390   4.7347   34.486   5.2790 -1.096695 7.091188 
1 1 1  -26   -3    6 o   18.173   4.2226   19.533   5.9615   16.814   5.9817 2.718983 8.445154 
1 1 1  -26   -3    7 o   25.425   4.2336   29.157   6.4467   21.692   5.4896 7.465258 8.467284 
1 1 1  -26   -3    8 o   31.637   2.2760   31.065   2.1438   32.209   4.0155 -1.143833 4.551957 
1 1 1  -26   -3    9 o   24.505   2.7461   25.619   2.2481   23.390   5.0110 2.229328 5.492205 
1 1 1  -26   -3   10 o   15.567   3.1119   14.805   3.1758   16.329   5.3525 -1.524000 6.223756 
1 1 1  -26   -3   11 o   10.743   3.4806   10.743   3.4806  ?   ?       ?      ? 
1 1 1  -26   -3   12 o   12.501   3.1884   12.501   3.1884  ?   ?       ?      ? 
1 1 1  -26   -3   13 f   9.8926   3.2929   9.8926   3.2929  ?   ?       ?      ? 
1 1 1  -26   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -26   -2    1 o   15.134   4.4444   17.020   6.6413   13.247   5.9080 3.772746 8.888860 
1 1 1  -26   -2    2 o   14.719   4.3851   15.883   6.4627   13.554   5.9288 2.329114 8.770288 
1 1 1  -26   -2    3 o   14.810   4.3426   14.766   6.1523   14.855   6.1303 -0.8896542E-01 8.685151 
1 1 1  -26   -2    4 o   15.929   4.4795   15.538   6.0269   16.321   6.6288 -0.7828197 8.959083 
1 1 1  -26   -2    5 f   35.690   3.5930   35.067   4.4122   36.314   5.6721 -1.247295 7.186072 
1 1 1  -26   -2    6 f   32.617   3.8144   35.076   4.2954   30.159   6.3045 4.917057 7.628711 
1 1 1  -26   -2    7 o   18.169   4.3536   18.394   6.3152   17.944   5.9945 0.4505272 8.707207 
1 1 1  -26   -2    8 o   36.202   2.7541   36.955   2.1516   35.449   5.0706 1.506355 5.508222 
1 1 1  -26   -2    9 o   36.135   2.4013   38.318   2.7833   33.952   3.9139 4.366352 4.802647 
1 1 1  -26   -2   10 o   20.783   3.1688   21.572   3.4346   19.993   5.3262 1.578785 6.337637 
1 1 1  -26   -2   11 o   23.528   2.5960   22.545   2.7624   24.512   4.3962 -1.967228 5.192044 
1 1 1  -26   -2   12 o   27.361   2.2888   27.361   2.2888  ?   ?       ?      ? 
1 1 1  -26   -2   13 o   16.188   3.6337   16.188   3.6337  ?   ?       ?      ? 
1 1 1  -26   -1    1 f   36.876   3.6960   36.587   5.0544   37.165   5.3940 -0.5777817 7.392019 
1 1 1  -26   -1    2 o   19.782   5.4067   23.266   8.3237   16.299   6.9026 6.966873 10.81339 
1 1 1  -26   -1    3 o   21.032   4.6619   24.230   6.4024   17.833   6.7780 6.397055 9.323718 
1 1 1  -26   -1    4 o   20.666   4.2736   26.651   5.5830   14.680   6.4718 11.97096 8.547148 
1 1 1  -26   -1    5 o   31.855   4.0180   27.579   6.3891   36.130   4.8741 -8.550629 8.036019 
1 1 1  -26   -1    6 f   25.017   4.3960   23.213   6.2629   26.821   6.1705 -3.608335 8.792004 
1 1 1  -26   -1    7 o   15.675   4.2090   15.066   5.7925   16.285   6.1081 -1.218941 8.417945 
1 1 1  -26   -1    8 o   27.975   3.5623   29.450   2.4172   26.500   6.7020 2.950268 7.124609 
1 1 1  -26   -1    9 o   27.396   2.8552   28.172   3.1220   26.619   4.7813 1.552919 5.710341 
1 1 1  -26   -1   10 o   33.801   2.2931   33.882   2.1610   33.720   4.0451 0.1625862 4.586123 
1 1 1  -26   -1   11 o   11.678   3.4198   10.758   4.4287   12.599   5.2121 -1.840974 6.839539 
1 1 1  -26   -1   12 o   11.969   3.8634   11.969   3.8634  ?   ?       ?      ? 
1 1 1  -26    0    1 f   25.130   4.7433   20.888   6.8444   29.371   6.5689 -8.482800 9.486671 
1 1 1  -26    0    2 o   27.233   4.7693   27.457   6.5251   27.010   6.9576 0.4475918 9.538611 
1 1 1  -26    0    3 f   17.058   4.6551   14.912   6.2816   19.203   6.8717 -4.291501 9.310153 
1 1 1  -26    0    4 o   14.447   4.3524   15.534   6.3846   13.359   5.9169 2.174727 8.704724 
1 1 1  -26    0    5 o   14.224   4.2975   14.334   6.1373   14.114   6.0171 0.2199926 8.594909 
1 1 1  -26    0    6 o   15.160   4.3609   16.193   6.0844   14.126   6.2489 2.067520 8.721712 
1 1 1  -26    0    7 o   24.335   4.5594   24.314   6.3177   24.356   6.5757 -0.4180908E-01 9.118840 
1 1 1  -26    0    8 o   27.096   3.8426   21.288   5.9178   32.905   4.9032 -11.61715 7.685158 
1 1 1  -26    0    9 o   17.350   3.6216   17.495   3.5014   17.204   6.3408 0.2903271 7.243300 
1 1 1  -26    0   10 o   14.481   3.6432   14.932   4.6294   14.030   5.6268 0.9018164 7.286476 
1 1 1  -26    0   11 o   20.316   3.2289   24.134   3.2664   16.499   5.5707 7.634836 6.457704 
1 1 1  -26    0   12 o   8.4743   3.7044   8.4743   3.7044  ?   ?       ?      ? 
1 1 1  -26    1    1 o   20.009   5.0207   19.144   7.0797   20.875   7.1210 -1.730875 10.04148 
1 1 1  -26    1    2 o   33.508   5.0616   39.836   7.2848   27.180   7.0293 12.65545 10.12325 
1 1 1  -26    1    3 o   21.627   4.7777   20.924   6.3946   22.331   7.1003 -1.406389 9.555335 
1 1 1  -26    1    4 o   15.995   4.6455   16.946   6.5046   15.045   6.6343 1.900725 9.291058 
1 1 1  -26    1    5 o   19.343   4.8631   18.479   6.3070   20.206   7.4040 -1.726133 9.726138 
1 1 1  -26    1    6 o   22.588   4.5054   18.392   6.4048   26.783   6.3382 -8.391214 9.010820 
1 1 1  -26    1    7 o   19.839   4.4242   18.297   5.8119   21.381   6.6722 -3.083351 8.848478 
1 1 1  -26    1    8 o   12.324   3.8491   12.100   5.2508   12.548   5.6295 -0.4478350 7.698181 
1 1 1  -26    1    9 o   18.058   3.6989   20.271   4.3293   15.845   5.9986 4.425827 7.397712 
1 1 1  -26    1   10 o   25.925   2.9344   22.820   2.7340   29.030   5.1932 -6.210529 5.868897 
1 1 1  -26    1   11 o   17.852   3.4986   16.744   3.7379   18.960   5.9151 -2.215952 6.997150 
1 1 1  -26    2    1 o   19.667   5.0210   21.622   7.1549   17.711   7.0464 3.911158 10.04208 
1 1 1  -26    2    2 o   27.138   5.6800   28.015   8.6429   26.262   7.3723 1.752756 11.35998 
1 1 1  -26    2    3 o   30.932   4.4120   33.930   5.3543   27.935   7.0139 5.995146 8.824021 
1 1 1  -26    2    4 o   23.035   5.1559   24.350   6.8322   21.720   7.7236 2.629219 10.31179 
1 1 1  -26    2    5 f   27.784   4.9625   19.340   7.9578   36.228   5.9312 -16.88865 9.925012 
1 1 1  -26    2    6 o   18.810   4.3349   22.156   5.8441   15.465   6.4040 6.690632 8.669710 
1 1 1  -26    2    7 o   16.652   4.6030   15.862   5.8514   17.442   7.1072 -1.580372 9.206001 
1 1 1  -26    2    8 o   16.491   4.7908   17.037   7.0960   15.946   6.4386 1.090577 9.581698 
1 1 1  -26    2    9 o   15.580   3.6856   14.869   4.0417   16.290   6.1644 -1.421154 7.371218 
1 1 1  -26    3    1 o   26.615   4.8662   16.727   6.7640   36.503   6.9978 -19.77609 9.732484 
1 1 1  -26    3    2 o   14.843   4.5520   15.581   6.5069   14.106   6.3674 1.474549 9.104003 
1 1 1  -26    3    3 f   14.207   4.4254   13.348   5.9982   15.065   6.5084 -1.717346 8.850883 
1 1 1  -26    3    4 o   19.706   5.0858   17.355   6.8702   22.057   7.5007 -4.702013 10.17153 
1 1 1  -26    3    5 o   15.383   4.7782   16.156   7.1542   14.611   6.3358 1.544864 9.556421 
1 1 1  -26    3    6 o   18.867   4.7233   19.557   6.5222   18.176   6.8336 1.381542 9.446544 
1 1 1  -26    3    7 o   14.479   4.3118   13.285   5.5937   15.673   6.5634 -2.387990 8.623638 
1 1 1  -26    4    1 o   12.025   3.8068   12.953   5.9758   11.098   4.7177 1.855101 7.613588 
1 1 1  -26    4    2 f   22.858   5.2375   27.317   7.4759   18.398   7.3374 8.918440 10.47509 
1 1 1  -26    4    3 o   12.698   4.1460   12.909   5.8635   12.488   5.8631 0.4209442 8.291959 
1 1 1  -25  -26    1 o   15.435   5.2977  ?   ?    15.435   5.2977      ?      ? 
1 1 1  -25  -26    2 o   13.223   5.1895  ?   ?    13.223   5.1895      ?      ? 
1 1 1  -25  -25    1 o   11.156   4.6197  ?   ?    11.156   4.6197      ?      ? 
1 1 1  -25  -25    2 o   10.182   4.4751  ?   ?    10.182   4.4751      ?      ? 
1 1 1  -25  -25    3 o   9.0227   4.1178  ?   ?    9.0227   4.1178      ?      ? 
1 1 1  -25  -25    4 o   14.262   5.0243  ?   ?    14.262   5.0243      ?      ? 
1 1 1  -25  -24    1 o   12.260   4.7318  ?   ?    12.260   4.7318      ?      ? 
1 1 1  -25  -24    2 o   9.7146   4.3614  ?   ?    9.7146   4.3614      ?      ? 
1 1 1  -25  -24    3 o   9.9600   4.2759  ?   ?    9.9600   4.2759      ?      ? 
1 1 1  -25  -24    4 o   9.5790   4.1437  ?   ?    9.5790   4.1437      ?      ? 
1 1 1  -25  -24    5 o   16.949   5.3124  ?   ?    16.949   5.3124      ?      ? 
1 1 1  -25  -23    1 o   11.982   4.6729  ?   ?    11.982   4.6729      ?      ? 
1 1 1  -25  -23    2 o   18.759   4.6108  ?   ?    18.759   4.6108      ?      ? 
1 1 1  -25  -23    3 o   15.634   4.6457  ?   ?    15.634   4.6457      ?      ? 
1 1 1  -25  -23    4 o   18.111   4.3767  ?   ?    18.111   4.3767      ?      ? 
1 1 1  -25  -23    5 o   19.986   4.4244  ?   ?    19.986   4.4244      ?      ? 
1 1 1  -25  -23    6 o   8.4303   3.8291  ?   ?    8.4303   3.8291      ?      ? 
1 1 1  -25  -23    7 o   10.114   4.4643  ?   ?    10.114   4.4643      ?      ? 
1 1 1  -25  -22    1 o   11.272   4.4820  ?   ?    11.272   4.4820      ?      ? 
1 1 1  -25  -22    2 o   12.666   4.5549  ?   ?    12.666   4.5549      ?      ? 
1 1 1  -25  -22    3 o   17.277   4.2947  ?   ?    17.277   4.2947      ?      ? 
1 1 1  -25  -22    4 o   10.627   4.5781  ?   ?    10.627   4.5781      ?      ? 
1 1 1  -25  -22    5 o   12.570   4.2917  ?   ?    12.570   4.2917      ?      ? 
1 1 1  -25  -22    6 o   15.339   3.9326  ?   ?    15.339   3.9326      ?      ? 
1 1 1  -25  -22    7 o   8.4739   3.5018  ?   ?    8.4739   3.5018      ?      ? 
1 1 1  -25  -22    8 o   10.042   3.6945  ?   ?    10.042   3.6945      ?      ? 
1 1 1  -25  -21    1 o   16.855   3.4766   15.874   4.4043   17.836   5.3806 -1.961578 6.953279 
1 1 1  -25  -21    2 o   12.650   4.3652  ?   ?    12.650   4.3652      ?      ? 
1 1 1  -25  -21    3 o   14.312   4.4443  ?   ?    14.312   4.4443      ?      ? 
1 1 1  -25  -21    4 o   16.985   4.1122  ?   ?    16.985   4.1122      ?      ? 
1 1 1  -25  -21    5 o   21.665   3.2159  ?   ?    21.665   3.2159      ?      ? 
1 1 1  -25  -21    6 o   15.276   4.9783  ?   ?    15.276   4.9783      ?      ? 
1 1 1  -25  -21    7 o   17.324   4.1248  ?   ?    17.324   4.1248      ?      ? 
1 1 1  -25  -21    8 o   7.8814   3.0404  ?   ?    7.8814   3.0404      ?      ? 
1 1 1  -25  -21    9 o   5.2241   2.1151  ?   ?    5.2241   2.1151      ?      ? 
1 1 1  -25  -20    1 o   32.946   2.2957   38.714   2.9147   27.179   3.5478 11.53513 4.591497 
1 1 1  -25  -20    2 o   11.514   4.2645  ?   ?    11.514   4.2645      ?      ? 
1 1 1  -25  -20    3 o   16.775   4.1529  ?   ?    16.775   4.1529      ?      ? 
1 1 1  -25  -20    4 f   26.159   2.8128  ?   ?    26.159   2.8128      ?      ? 
1 1 1  -25  -20    5 o   16.271   3.7862  ?   ?    16.271   3.7862      ?      ? 
1 1 1  -25  -20    6 o   17.653   3.7997  ?   ?    17.653   3.7997      ?      ? 
1 1 1  -25  -20    7 o   6.4667   2.8300  ?   ?    6.4667   2.8300      ?      ? 
1 1 1  -25  -20    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -20    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -20   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -19    1 f   13.273   3.1379   13.474   4.3847   13.072   4.4902 0.4020710 6.275899 
1 1 1  -25  -19    2 o   10.512   2.8793   9.7444   3.9951   11.280   4.1475 -1.535916 5.758688 
1 1 1  -25  -19    3 o   14.984   4.4072  ?   ?    14.984   4.4072      ?      ? 
1 1 1  -25  -19    4 o   24.497   3.1196  ?   ?    24.497   3.1196      ?      ? 
1 1 1  -25  -19    5 o   24.081   3.1645  ?   ?    24.081   3.1645      ?      ? 
1 1 1  -25  -19    6 o   8.4395   3.1835  ?   ?    8.4395   3.1835      ?      ? 
1 1 1  -25  -19    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -19    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -19    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -19   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -19   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -18    1 o   16.272   3.0419   16.687   4.4262   15.856   4.1740 0.8314047 6.083893 
1 1 1  -25  -18    2 o   17.598   2.7386   16.882   4.0266   18.315   3.7131 -1.433577 5.477262 
1 1 1  -25  -18    3 o   37.836   2.3810  ?   ?    37.836   2.3810      ?      ? 
1 1 1  -25  -18    4 o   9.0241   3.4303  ?   ?    9.0241   3.4303      ?      ? 
1 1 1  -25  -18    5 o   19.615   2.7357  ?   ?    19.615   2.7357      ?      ? 
1 1 1  -25  -18    6 o   6.2061   2.9614  ?   ?    6.2061   2.9614      ?      ? 
1 1 1  -25  -18    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -18    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -18    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -18   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -18   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -18   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17    1 o   36.948   2.9723   33.888   2.9096   40.008   5.1839 -6.119305 5.944624 
1 1 1  -25  -17    2 o   61.776   2.4626   59.680   3.5959   63.872   3.3657 -4.191994 4.925264 
1 1 1  -25  -17    3 o   50.211   2.2972   48.718   2.9293   51.705   3.5393 -2.986729 4.594305 
1 1 1  -25  -17    4 o   17.907   2.6365  ?   ?    17.907   2.6365      ?      ? 
1 1 1  -25  -17    5 o   10.309   3.8330  ?   ?    10.309   3.8330      ?      ? 
1 1 1  -25  -17    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -17   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16    1 o   30.598   2.1361   33.923   3.0451   27.274   2.9966 6.648933 4.272220 
1 1 1  -25  -16    2 o   19.846   2.4075   19.935   3.2209   19.757   3.5793 0.1780357 4.815099 
1 1 1  -25  -16    3 o   27.486   1.8901   31.398   2.6554   23.574   2.6906 7.824139 3.780294 
1 1 1  -25  -16    4 o   29.729   2.5075  ?   ?    29.729   2.5075      ?      ? 
1 1 1  -25  -16    5 o   19.940   3.2896  ?   ?    19.940   3.2896      ?      ? 
1 1 1  -25  -16    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15    1 o   26.487   2.5458   33.174   3.2469   19.800   3.9221 13.37390 5.091629 
1 1 1  -25  -15    2 o   39.605   3.0158   47.959   3.7014   31.251   4.7623 16.70768 6.031616 
1 1 1  -25  -15    3 o   41.896   1.9201   41.882   2.6893   41.909   2.7414 -0.2691269E-01 3.840262 
1 1 1  -25  -15    4 o   13.121   2.5085   10.973   3.5772   15.269   3.5178 -4.295756 5.017098 
1 1 1  -25  -15    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14    1 o   23.660   3.5550   24.429   3.5323   22.892   6.1704 1.537687 7.109905 
1 1 1  -25  -14    2 o   15.652   3.3647   17.313   3.9208   13.991   5.4693 3.321876 6.729497 
1 1 1  -25  -14    3 o   13.703   3.1902   14.551   3.7909   12.856   5.1322 1.695476 6.380473 
1 1 1  -25  -14    4 o   22.193   1.8248   20.725   2.6239   23.660   2.5366 -2.934475 3.649555 
1 1 1  -25  -14    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13    1 o   22.110   3.7994   17.230   5.0851   26.989   5.6467 -9.758963 7.598874 
1 1 1  -25  -13    2 o   23.474   3.0794   25.168   3.4761   21.779   5.0840 3.388592 6.158750 
1 1 1  -25  -13    3 o   33.756   2.6402   33.756   2.6402  ?   ?       ?      ? 
1 1 1  -25  -13    4 f   44.961   2.2528   47.299   3.2578   42.623   3.1125 4.675610 4.505676 
1 1 1  -25  -13    5 o   13.095   2.0156   13.095   2.0156  ?   ?       ?      ? 
1 1 1  -25  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12    1 o   29.842   3.3258   34.256   3.3134   25.428   5.7676 8.827847 6.651659 
1 1 1  -25  -12    2 f   43.902   2.7292   47.954   3.0998   39.849   4.4928 8.105164 5.458389 
1 1 1  -25  -12    3 o   31.739   2.4654   28.182   2.9143   35.297   3.9772 -7.115227 4.930706 
1 1 1  -25  -12    4 o   12.845   3.1647   11.329   4.2232   14.360   4.7143 -3.030390 6.329336 
1 1 1  -25  -12    5 o   14.919   2.8898   14.919   2.8898  ?   ?       ?      ? 
1 1 1  -25  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11    1 o   36.086   3.5325   39.813   3.6882   32.358   6.0258 7.454346 7.064919 
1 1 1  -25  -11    2 o   27.694   3.3932   29.199   3.2360   26.188   5.9652 3.011026 6.786424 
1 1 1  -25  -11    3 f   23.149   3.1239   23.229   3.5877   23.069   5.1149 0.1592941 6.247708 
1 1 1  -25  -11    4 o   12.186   3.2449   9.6548   3.7977   14.717   5.2625 -5.061720 6.489726 
1 1 1  -25  -11    5 o   21.773   2.1129   15.637   2.9402   27.909   3.0352 -12.27195 4.225775 
1 1 1  -25  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10    1 o   41.874   3.1514   42.491   4.2441   41.258   4.6597 1.233185 6.302819 
1 1 1  -25  -10    2 o   35.596   2.5835   34.670   3.3448   36.523   3.9382 -1.853394 5.166938 
1 1 1  -25  -10    3 o   44.162   2.4419   44.331   3.1738   43.993   3.7119 0.3383217 4.883743 
1 1 1  -25  -10    4 o   36.192   2.1996   33.147   2.8180   39.236   3.3780 -6.089108 4.399120 
1 1 1  -25  -10    5 o   35.343   2.0460   32.967   2.4829   37.719   3.2526 -4.751827 4.091933 
1 1 1  -25  -10    6 o   20.411   1.9865   20.411   1.9865  ?   ?       ?      ? 
1 1 1  -25  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9    1 o   48.836   2.5426   51.522   3.8243   46.149   3.3519 5.373562 5.085297 
1 1 1  -25   -9    2 o   19.585   3.9362   18.844   5.1907   20.326   5.9187 -1.482626 7.872403 
1 1 1  -25   -9    3 o   22.470   3.5308   20.893   4.5082   24.047   5.4354 -3.154037 7.061673 
1 1 1  -25   -9    4 o   20.793   3.4645   20.932   3.9736   20.655   5.6765 0.2766418 6.929083 
1 1 1  -25   -9    5 f   41.486   2.1739   41.422   2.5173   41.551   3.5450 -0.1296082 4.347856 
1 1 1  -25   -9    6 o   30.562   2.3675   30.562   2.3675  ?   ?       ?      ? 
1 1 1  -25   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8    1 o   41.700   2.8469   43.338   3.8841   40.063   4.1634 3.274731 5.693837 
1 1 1  -25   -8    2 o   25.614   3.8963   24.286   5.4357   26.942   5.5837 -2.655884 7.792544 
1 1 1  -25   -8    3 o   24.198   3.6206   27.507   3.8615   20.888   6.1258 6.619516 7.241282 
1 1 1  -25   -8    4 o   17.571   3.7759   15.063   5.1088   20.079   5.5614 -5.016296 7.551764 
1 1 1  -25   -8    5 o   16.677   3.7819   17.585   5.2810   15.769   5.4148 1.815803 7.563699 
1 1 1  -25   -8    6 o   10.580   2.7686   10.532   3.7456   10.628   4.0780 -0.9523010E-01 5.537128 
1 1 1  -25   -8    7 o   20.384   1.4109   20.384   1.4109  ?   ?       ?      ? 
1 1 1  -25   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7    1 f   28.119   3.3328   28.440   4.4498   27.797   4.9627 0.6424580 6.665526 
1 1 1  -25   -7    2 o   55.304   3.3786   53.886   3.6753   56.721   5.6702 -2.835167 6.757160 
1 1 1  -25   -7    3 o   35.304   3.6391   36.026   5.6797   34.582   4.5512 1.444519 7.278179 
1 1 1  -25   -7    4 o   51.106   3.0396   55.207   4.1317   47.005   4.4593 8.202026 6.079172 
1 1 1  -25   -7    5 o   23.042   3.3904   24.015   3.8857   22.069   5.5570 1.946066 6.780771 
1 1 1  -25   -7    6 o   43.924   2.2534   48.966   3.1990   38.883   3.1745 10.08306 4.506805 
1 1 1  -25   -7    7 o   12.455   2.9768   13.309   3.9067   11.600   4.4925 1.709612 5.953587 
1 1 1  -25   -7    8 f   13.257   1.7414   13.257   1.7414  ?   ?       ?      ? 
1 1 1  -25   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -6    1 o   40.243   2.4984   40.379   3.8185   40.107   3.2229 0.2722321 4.996843 
1 1 1  -25   -6    2 o   36.611   3.5087   35.271   3.8605   37.952   5.8601 -2.680424 7.017409 
1 1 1  -25   -6    3 o   29.336   3.6540   31.732   4.1864   26.941   5.9901 4.791311 7.308069 
1 1 1  -25   -6    4 o   41.321   3.0399   45.035   3.6180   37.607   4.8860 7.427723 6.079762 
1 1 1  -25   -6    5 o   34.307   3.3850   35.795   5.0982   32.818   4.4545 2.977161 6.770073 
1 1 1  -25   -6    6 o   25.277   2.7167   26.462   4.1637   24.092   3.4908 2.369326 5.433416 
1 1 1  -25   -6    7 o   23.644   2.6357   20.037   4.0859   27.250   3.3306 -7.212835 5.271326 
1 1 1  -25   -6    8 o   23.907   1.9922   23.543   1.9088   24.271   3.4975 -0.7280407 3.984443 
1 1 1  -25   -6    9 o   26.098   1.6034   26.098   1.6034  ?   ?       ?      ? 
1 1 1  -25   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -5    1 o   41.174   2.8399   34.494   4.5349   47.854   3.4198 -13.35970 5.679802 
1 1 1  -25   -5    2 o   36.760   2.7657   37.765   3.9246   35.755   3.8978 2.010094 5.531344 
1 1 1  -25   -5    3 o   19.401   4.8066   20.850   7.2006   17.952   6.3692 2.897938 9.613287 
1 1 1  -25   -5    4 o   14.125   3.7995   14.201   5.4240   14.048   5.3223 0.1529341 7.599092 
1 1 1  -25   -5    5 o   40.558   2.7467   41.228   3.4120   39.888   4.3052 1.339668 5.493324 
1 1 1  -25   -5    6 o   28.179   2.7500   31.724   3.8937   24.634   3.8846 7.090696 5.500062 
1 1 1  -25   -5    7 o   11.590   3.2579   12.253   4.6769   10.928   4.5369 1.325333 6.515893 
1 1 1  -25   -5    8 o   24.765   2.2917   24.764   2.4420   24.765   3.8787 -0.2899170E-03 4.583415 
1 1 1  -25   -5    9 o   32.327   1.6442   30.609   1.7897   34.045   2.7588 -3.435961 3.288418 
1 1 1  -25   -5   10 o   40.641   1.7556   40.641   1.7556  ?   ?       ?      ? 
1 1 1  -25   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -4    1 o   11.656   3.7149   12.333   5.6061   10.979   4.8758 1.354815 7.429743 
1 1 1  -25   -4    2 o   12.686   3.8362   14.292   5.7919   11.080   5.0319 3.212055 7.672479 
1 1 1  -25   -4    3 o   16.941   4.0166   20.370   5.7998   13.513   5.5583 6.856801 8.033165 
1 1 1  -25   -4    4 o   15.761   3.9668   14.961   5.5035   16.561   5.7144 -1.600327 7.933618 
1 1 1  -25   -4    5 o   21.461   4.5516   25.586   6.6786   17.336   6.1858 8.249933 9.103245 
1 1 1  -25   -4    6 o   11.184   3.3789   12.921   5.3143   9.4473   4.1745 3.473974 6.757851 
1 1 1  -25   -4    7 o   19.879   3.4322   20.184   4.9277   19.574   4.7789 0.6096420 6.864380 
1 1 1  -25   -4    8 o   30.362   1.9327   27.996   1.7783   32.727   3.4321 -4.731585 3.865409 
1 1 1  -25   -4    9 o   20.066   2.7672   19.034   2.8075   21.098   4.7694 -2.064241 5.534330 
1 1 1  -25   -4   10 o   32.054   1.7524   32.054   1.7524  ?   ?       ?      ? 
1 1 1  -25   -4   11 o   29.937   1.7902   29.937   1.7902  ?   ?       ?      ? 
1 1 1  -25   -4   12 o   26.107   1.4620   26.107   1.4620  ?   ?       ?      ? 
1 1 1  -25   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -3    1 o   12.498   3.8044   13.254   5.6255   11.743   5.1233 1.510650 7.608817 
1 1 1  -25   -3    2 o   15.491   3.9993   13.985   5.7520   16.996   5.5582 -3.010664 7.998687 
1 1 1  -25   -3    3 o   24.677   4.0903   26.155   5.8377   23.199   5.7310 2.956163 8.180615 
1 1 1  -25   -3    4 o   40.088   3.3827   43.307   3.9138   36.869   5.5184 6.438248 6.765389 
1 1 1  -25   -3    5 o   21.418   4.2797   24.153   5.6618   18.684   6.4194 5.468376 8.559422 
1 1 1  -25   -3    6 o   29.702   3.6130   32.786   4.1115   26.617   5.9423 6.169489 7.226013 
1 1 1  -25   -3    7 o   19.613   3.8321   17.655   5.8545   21.571   4.9462 -3.915854 7.664203 
1 1 1  -25   -3    8 o   16.598   3.3483   16.557   4.0062   16.639   5.3661 -0.8257484E-01 6.696624 
1 1 1  -25   -3    9 o   24.350   2.7623   24.223   2.2198   24.476   5.0591 -0.2527504 5.524697 
1 1 1  -25   -3   10 o   23.175   2.6371   23.386   2.9283   22.964   4.3866 0.4221573 5.274261 
1 1 1  -25   -3   11 o   20.617   2.4766   20.617   2.4766  ?   ?       ?      ? 
1 1 1  -25   -3   12 o   9.6461   3.3769   9.6461   3.3769  ?   ?       ?      ? 
1 1 1  -25   -3   13 o   8.4815   2.6029   8.4815   2.6029  ?   ?       ?      ? 
1 1 1  -25   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -25   -2    1 o   13.700   4.0181   12.942   5.7364   14.457   5.6280 -1.514865 8.036199 
1 1 1  -25   -2    2 o   14.286   4.0106   15.861   6.0538   12.710   5.2622 3.151216 8.021203 
1 1 1  -25   -2    3 o   25.670   4.0101   28.353   5.1872   22.987   6.1169 5.365700 8.020200 
1 1 1  -25   -2    4 o   18.347   4.5883   17.441   6.0274   19.252   6.9195 -1.810823 9.176551 
1 1 1  -25   -2    5 o   15.929   4.2995   17.309   5.9848   14.550   6.1747 2.758101 8.599096 
1 1 1  -25   -2    6 o   19.877   4.9710   22.227   7.3948   17.528   6.6452 4.699001 9.941910 
1 1 1  -25   -2    7 o   19.229   4.8062   20.577   7.1887   17.881   6.3814 2.696594 9.612442 
1 1 1  -25   -2    8 o   11.754   3.4453   8.3103   3.4523   15.197   5.9633 -6.886596 6.890541 
1 1 1  -25   -2    9 o   24.166   3.0572   26.064   2.9891   22.268   5.3339 3.796417 6.114315 
1 1 1  -25   -2   10 o   10.743   3.0501   9.4545   3.5176   12.032   4.9838 -2.577110 6.100174 
1 1 1  -25   -2   11 o   10.592   3.6679   10.592   3.6679  ?   ?       ?      ? 
1 1 1  -25   -2   12 o   11.151   3.4343   11.151   3.4343  ?   ?       ?      ? 
1 1 1  -25   -2   13 o   7.8367   3.3676   7.8367   3.3676  ?   ?       ?      ? 
1 1 1  -25   -2   14 o   12.134   2.7703   12.134   2.7703  ?   ?       ?      ? 
1 1 1  -25   -2   15 o   9.0257   3.1987   9.0257   3.1987  ?   ?       ?      ? 
1 1 1  -25   -1    1 o   45.142   3.0680   45.078   4.6821   45.207   3.9661 -0.1289101 6.136086 
1 1 1  -25   -1    2 o   30.895   3.6514   25.399   6.2168   36.392   3.8318 -10.99357 7.302815 
1 1 1  -25   -1    3 o   36.945   3.5881   39.708   4.7641   34.182   5.3666 5.525360 7.176162 
1 1 1  -25   -1    4 o   20.034   4.2595   13.945   5.9742   26.123   6.0730 -12.17778 8.518981 
1 1 1  -25   -1    5 o   12.808   3.9140   11.925   5.2750   13.691   5.7838 -1.765473 7.827995 
1 1 1  -25   -1    6 f   15.650   4.2992   16.470   6.1685   14.831   5.9901 1.639269 8.598415 
1 1 1  -25   -1    7 o   23.233   4.4361   23.463   5.7322   23.003   6.7720 0.4597301 8.872281 
1 1 1  -25   -1    8 o   29.905   3.2258   30.359   4.4039   29.450   4.7148 0.9093819 6.451646 
1 1 1  -25   -1    9 o   13.923   3.2432   15.929   4.3594   11.918   4.8030 4.010315 6.486381 
1 1 1  -25   -1   10 o   8.6268   2.7840   8.1053   3.4430   9.1483   4.3759 -1.043063 5.568066 
1 1 1  -25   -1   11 o   13.732   3.3524   13.031   3.9210   14.433   5.4389 -1.402248 6.704900 
1 1 1  -25   -1   12 o   20.351   2.8300   20.351   2.8300  ?   ?       ?      ? 
1 1 1  -25   -1   13 o   11.078   3.8730   11.078   3.8730  ?   ?       ?      ? 
1 1 1  -25   -1   14 o   8.4061   3.3752   8.4061   3.3752  ?   ?       ?      ? 
1 1 1  -25   -1   15 o   11.237   3.4639   11.237   3.4639  ?   ?       ?      ? 
1 1 1  -25    0    1 o   55.024   3.0952   55.577   4.5628   54.472   4.1836 1.104828 6.190421 
1 1 1  -25    0    2 o   19.674   4.3585   18.015   6.5281   21.334   5.7768 -3.318878 8.717084 
1 1 1  -25    0    3 o   21.366   4.6968   20.287   6.4234   22.445   6.8542 -2.158154 9.393667 
1 1 1  -25    0    4 o   23.033   5.0829   22.674   7.7655   23.393   6.5605 -0.7186718 10.16581 
1 1 1  -25    0    5 o   17.382   4.2872   16.508   5.6769   18.255   6.4261 -1.747458 8.574495 
1 1 1  -25    0    6 o   12.352   3.8108   9.7692   4.5104   14.935   6.1437 -5.166015 7.621627 
1 1 1  -25    0    7 o   13.829   4.1388   12.538   5.2174   15.119   6.4262 -2.581065 8.277558 
1 1 1  -25    0    8 o   23.854   4.6146   27.578   6.8273   20.131   6.2101 7.446383 9.229184 
1 1 1  -25    0    9 o   11.403   3.3890   9.6129   3.7465   13.193   5.6485 -3.579777 6.778027 
1 1 1  -25    0   10 o   22.459   2.8333   23.989   3.2192   20.930   4.6633 3.058434 5.666526 
1 1 1  -25    0   11 o   14.713   3.2857   11.052   3.8325   18.374   5.3380 -7.321596 6.571316 
1 1 1  -25    0   12 o   40.621   2.2637   40.621   2.2637  ?   ?       ?      ? 
1 1 1  -25    0   13 o   9.3863   3.8010   9.3863   3.8010  ?   ?       ?      ? 
1 1 1  -25    0   14 o   10.390   3.8518   10.390   3.8518  ?   ?       ?      ? 
1 1 1  -25    1    1 o   53.588   3.1506   54.412   4.5787   52.765   4.3291 1.647511 6.301291 
1 1 1  -25    1    2 o   23.693   4.2189   21.021   6.7282   26.366   5.0920 -5.345301 8.437852 
1 1 1  -25    1    3 o   17.630   4.3598   23.404   6.7002   11.856   5.5802 11.54808 8.719550 
1 1 1  -25    1    4 o   33.068   3.9189   34.425   4.6521   31.711   6.3078 2.714098 7.837770 
1 1 1  -25    1    5 o   28.290   4.1084   24.083   5.8275   32.498   5.7926 -8.414997 8.216722 
1 1 1  -25    1    6 o   25.595   4.9573   26.639   7.5610   24.551   6.4132 2.088188 9.914515 
1 1 1  -25    1    7 o   12.013   3.7783   10.893   4.8752   13.133   5.7737 -2.240612 7.556637 
1 1 1  -25    1    8 o   13.208   4.0945   11.260   5.0015   15.155   6.4842 -3.895577 8.189020 
1 1 1  -25    1    9 o   34.433   3.4404   36.347   2.2903   32.520   6.4885 3.826271 6.880882 
1 1 1  -25    1   10 o   48.176   2.3838   47.176   2.9214   49.176   3.7677 -2.000641 4.767623 
1 1 1  -25    1   11 o   29.078   2.9496   31.089   2.5343   27.068   5.3271 4.020861 5.899211 
1 1 1  -25    1   12 o   17.255   3.3592   16.165   3.5838   18.345   5.6828 -2.179836 6.718432 
1 1 1  -25    1   13 o   18.069   3.8702   18.069   3.8702  ?   ?       ?      ? 
1 1 1  -25    1   14 o   12.106   4.8734   12.106   4.8734  ?   ?       ?      ? 
1 1 1  -25    2    1 o   47.604   3.3014   46.038   5.2335   49.169   4.0261 -3.130585 6.602896 
1 1 1  -25    2    2 o   32.248   3.6920   29.225   6.0382   35.271   4.2502 -6.045986 7.383988 
1 1 1  -25    2    3 o   28.724   4.5268   24.578   6.5683   32.869   6.2310 -8.291719 9.053563 
1 1 1  -25    2    4 o   17.094   4.7431   14.527   6.6097   19.661   6.8044 -5.134075 9.486185 
1 1 1  -25    2    5 o   12.897   4.0420   12.943   5.6303   12.851   5.8010 0.9116459E-01 8.084048 
1 1 1  -25    2    6 o   18.060   4.4417   19.728   6.1210   16.392   6.4379 3.336056 8.883324 
1 1 1  -25    2    7 o   18.406   4.9170   18.348   7.3066   18.464   6.5818 -0.1163559 9.833954 
1 1 1  -25    2    8 o   21.226   4.7398   21.795   5.8550   20.658   7.4552 1.137375 9.479505 
1 1 1  -25    2    9 o   11.026   3.5602   8.0016   3.5365   14.050   6.1801 -6.048038 7.120378 
1 1 1  -25    2   10 o   17.747   3.6862   18.478   3.9275   17.016   6.2393 1.462044 7.372490 
1 1 1  -25    2   11 o   14.003   3.5942   13.427   4.2151   14.578   5.8229 -1.150194 7.188382 
1 1 1  -25    2   12 o   17.228   3.0674   20.762   3.1985   13.694   5.2351 7.068397 6.134891 
1 1 1  -25    2   13 o   17.493   4.0363   17.493   4.0363  ?   ?       ?      ? 
1 1 1  -25    3    1 o   16.543   4.5576   19.064   6.9979   14.022   5.8408 5.042455 9.115161 
1 1 1  -25    3    2 o   21.978   4.4980   20.869   6.8415   23.087   5.8414 -2.218233 8.995984 
1 1 1  -25    3    3 o   23.021   4.9738   18.916   7.0190   27.126   7.0490 -8.209408 9.947643 
1 1 1  -25    3    4 o   20.796   5.2439   25.479   8.1060   16.113   6.6549 9.365173 10.48780 
1 1 1  -25    3    5 o   28.074   4.6263   30.887   4.7204   25.262   7.9580 5.624247 9.252660 
1 1 1  -25    3    6 o   16.022   4.4439   19.114   6.6991   12.929   5.8408 6.184263 8.887776 
1 1 1  -25    3    7 o   15.672   4.6555   15.966   6.4369   15.377   6.7276 0.5891361 9.310928 
1 1 1  -25    3    8 o   15.037   4.7306   15.495   7.0692   14.580   6.2883 0.9145575 9.461287 
1 1 1  -25    3    9 o   18.907   3.9232   17.390   3.8190   20.424   6.8542 -3.034023 7.846367 
1 1 1  -25    3   10 f   23.008   3.2205   24.993   2.8928   21.023   5.7549 3.969561 6.441016 
1 1 1  -25    3   11 o   14.429   3.5828   12.721   4.2772   16.137   5.7489 -3.416476 7.165512 
1 1 1  -25    4    1 o   18.719   4.8327   20.409   7.3853   17.030   6.2352 3.378767 9.665426 
1 1 1  -25    4    2 o   20.188   4.8035   20.650   7.2703   19.726   6.2798 0.9237175 9.606915 
1 1 1  -25    4    3 o   15.831   4.7003   15.581   6.5396   16.082   6.7532 -0.5006943 9.400659 
1 1 1  -25    4    4 o   32.752   4.3228   34.185   5.5753   31.320   6.6079 2.864706 8.645683 
1 1 1  -25    4    5 o   20.522   4.8181   16.077   6.5185   24.966   7.0968 -8.889048 9.636180 
1 1 1  -25    4    6 o   17.552   4.7666   16.315   6.5266   18.789   6.9488 -2.473732 9.533200 
1 1 1  -25    4    7 o   20.783   5.5915   23.824   8.7491   17.743   6.9651 6.081205 11.18299 
1 1 1  -25    4    8 o   17.280   5.1642   17.816   7.8387   16.743   6.7254 1.073620 10.32841 
1 1 1  -25    4    9 o   15.680   4.3541   14.040   5.5637   17.320   6.6991 -3.280397 8.708173 
1 1 1  -25    4   10 o   17.417   3.9173   16.573   4.1433   18.262   6.6494 -1.688473 7.834619 
1 1 1  -25    5    1 o   17.860   4.8303   19.386   7.3893   16.334   6.2229 3.051880 9.660519 
1 1 1  -25    5    2 o   13.427   4.2081   13.246   6.1191   13.608   5.7784 -0.3616905 8.416219 
1 1 1  -25    5    3 o   16.479   4.8160   15.674   6.5495   17.285   7.0625 -1.611653 9.631951 
1 1 1  -25    5    4 o   16.719   5.0295   20.846   8.7450   12.592   4.9706 8.253285 10.05893 
1 1 1  -25    5    5 o   36.980   5.6301   34.064   9.5842   39.895   5.9105 -5.830826 11.26018 
1 1 1  -25    5    6 f   36.564   5.7542   32.462   9.4820   40.667   6.5220 -8.204556 11.50843 
1 1 1  -25    5    7 o   15.664   4.6506   16.678   6.7189   14.650   6.4319 2.028053 9.301250 
1 1 1  -25    5    8 o   11.602   3.7540   8.7022   4.0274   14.501   6.3363 -5.799020 7.507916 
1 1 1  -25    6    1 o   18.658   5.1916   19.940   7.6518   17.375   7.0187 2.564753 10.38326 
1 1 1  -25    6    2 o   15.687   4.7763   16.225   6.9477   15.150   6.5560 1.074873 9.552561 
1 1 1  -25    6    3 o   27.355   5.2235   27.185   7.0987   27.524   7.6649 -0.3390427 10.44708 
1 1 1  -24  -27    1 o   13.406   5.4046  ?   ?    13.406   5.4046      ?      ? 
1 1 1  -24  -26    1 o   15.183   5.4253  ?   ?    15.183   5.4253      ?      ? 
1 1 1  -24  -26    2 o   23.869   6.3997  ?   ?    23.869   6.3997      ?      ? 
1 1 1  -24  -26    3 o   13.343   5.2129  ?   ?    13.343   5.2129      ?      ? 
1 1 1  -24  -26    4 o   9.9969   4.4825  ?   ?    9.9969   4.4825      ?      ? 
1 1 1  -24  -25    1 o   12.450   4.9542  ?   ?    12.450   4.9542      ?      ? 
1 1 1  -24  -25    2 o   13.149   5.1353  ?   ?    13.149   5.1353      ?      ? 
1 1 1  -24  -25    3 o   18.565   5.1334  ?   ?    18.565   5.1334      ?      ? 
1 1 1  -24  -25    4 o   27.191   3.7786  ?   ?    27.191   3.7786      ?      ? 
1 1 1  -24  -25    5 o   26.454   3.4550  ?   ?    26.454   3.4550      ?      ? 
1 1 1  -24  -24    1 o   22.926   4.6541  ?   ?    22.926   4.6541      ?      ? 
1 1 1  -24  -24    2 o   14.908   5.0574  ?   ?    14.908   5.0574      ?      ? 
1 1 1  -24  -24    3 o   21.893   6.1488  ?   ?    21.893   6.1488      ?      ? 
1 1 1  -24  -24    4 o   21.885   4.1708  ?   ?    21.885   4.1708      ?      ? 
1 1 1  -24  -24    5 o   12.800   4.7653  ?   ?    12.800   4.7653      ?      ? 
1 1 1  -24  -24    6 o   10.917   4.4632  ?   ?    10.917   4.4632      ?      ? 
1 1 1  -24  -24    7 o   23.849   4.2842  ?   ?    23.849   4.2842      ?      ? 
1 1 1  -24  -23    1 o   32.539   3.4981  ?   ?    32.539   3.4981      ?      ? 
1 1 1  -24  -23    2 o   21.185   4.0188  ?   ?    21.185   4.0188      ?      ? 
1 1 1  -24  -23    3 o   10.494   4.4141  ?   ?    10.494   4.4141      ?      ? 
1 1 1  -24  -23    4 o   18.101   4.3798  ?   ?    18.101   4.3798      ?      ? 
1 1 1  -24  -23    5 o   28.893   3.0696  ?   ?    28.893   3.0696      ?      ? 
1 1 1  -24  -23    6 o   28.530   3.2836  ?   ?    28.530   3.2836      ?      ? 
1 1 1  -24  -23    7 o   20.338   5.1562  ?   ?    20.338   5.1562      ?      ? 
1 1 1  -24  -23    8 o   10.662   4.4352  ?   ?    10.662   4.4352      ?      ? 
1 1 1  -24  -22    1 o   25.593   3.5148  ?   ?    25.593   3.5148      ?      ? 
1 1 1  -24  -22    2 o   15.268   5.2709  ?   ?    15.268   5.2709      ?      ? 
1 1 1  -24  -22    3 o   11.203   4.4422  ?   ?    11.203   4.4422      ?      ? 
1 1 1  -24  -22    4 o   28.336   2.8973  ?   ?    28.336   2.8973      ?      ? 
1 1 1  -24  -22    5 o   33.206   2.7660  ?   ?    33.206   2.7660      ?      ? 
1 1 1  -24  -22    6 o   23.998   3.2612  ?   ?    23.998   3.2612      ?      ? 
1 1 1  -24  -22    7 o   11.777   4.2477  ?   ?    11.777   4.2477      ?      ? 
1 1 1  -24  -22    8 o   17.996   3.9524  ?   ?    17.996   3.9524      ?      ? 
1 1 1  -24  -22    9 o   19.151   4.7399  ?   ?    19.151   4.7399      ?      ? 
1 1 1  -24  -21    1 o   15.013   3.0522   17.677   4.1859   12.350   4.4431 5.326784 6.104337 
1 1 1  -24  -21    2 o   8.3367   3.6997  ?   ?    8.3367   3.6997      ?      ? 
1 1 1  -24  -21    3 o   20.035   3.6523  ?   ?    20.035   3.6523      ?      ? 
1 1 1  -24  -21    4 o   13.638   4.1401  ?   ?    13.638   4.1401      ?      ? 
1 1 1  -24  -21    5 o   10.053   4.0180  ?   ?    10.053   4.0180      ?      ? 
1 1 1  -24  -21    6 o   14.361   4.6135  ?   ?    14.361   4.6135      ?      ? 
1 1 1  -24  -21    7 o   10.641   3.8325  ?   ?    10.641   3.8325      ?      ? 
1 1 1  -24  -21    8 o   9.0852   3.6347  ?   ?    9.0852   3.6347      ?      ? 
1 1 1  -24  -21    9 o   11.587   3.1649  ?   ?    11.587   3.1649      ?      ? 
1 1 1  -24  -21   10 o   7.6125   3.4273  ?   ?    7.6125   3.4273      ?      ? 
1 1 1  -24  -21   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -20    1 o   11.370   3.1087   10.454   4.3234   12.286   4.4683 -1.832712 6.217469 
1 1 1  -24  -20    2 o   12.516   4.7406  ?   ?    12.516   4.7406      ?      ? 
1 1 1  -24  -20    3 o   11.301   4.1121  ?   ?    11.301   4.1121      ?      ? 
1 1 1  -24  -20    4 f   10.610   4.0122  ?   ?    10.610   4.0122      ?      ? 
1 1 1  -24  -20    5 o   10.489   4.1137  ?   ?    10.489   4.1137      ?      ? 
1 1 1  -24  -20    6 o   29.060   3.2406  ?   ?    29.060   3.2406      ?      ? 
1 1 1  -24  -20    7 o   12.503   3.5524  ?   ?    12.503   3.5524      ?      ? 
1 1 1  -24  -20    8 o   9.7327   3.9166  ?   ?    9.7327   3.9166      ?      ? 
1 1 1  -24  -20    9 o   6.3859   2.6188  ?   ?    6.3859   2.6188      ?      ? 
1 1 1  -24  -20   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -20   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -20   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -19    1 o   28.211   2.2023   31.324   2.9747   25.098   3.2483 6.226065 4.404594 
1 1 1  -24  -19    2 o   17.436   2.7264   18.420   3.8742   16.452   3.8371 1.967964 5.452782 
1 1 1  -24  -19    3 o   16.289   4.3712  ?   ?    16.289   4.3712      ?      ? 
1 1 1  -24  -19    4 o   17.466   3.5435  ?   ?    17.466   3.5435      ?      ? 
1 1 1  -24  -19    5 o   11.429   3.9096  ?   ?    11.429   3.9096      ?      ? 
1 1 1  -24  -19    6 o   9.5113   3.5273  ?   ?    9.5113   3.5273      ?      ? 
1 1 1  -24  -19    7 o   7.3873   2.8025  ?   ?    7.3873   2.8025      ?      ? 
1 1 1  -24  -19    8 o   4.1882   1.9099  ?   ?    4.1882   1.9099      ?      ? 
1 1 1  -24  -19    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -19   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -19   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -19   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -18    1 o   18.748   2.7984   21.265   3.5380   16.230   4.3366 5.034704 5.596756 
1 1 1  -24  -18    2 o   64.251   2.8310   59.988   3.5069   68.513   4.4453 -8.525452 5.662088 
1 1 1  -24  -18    3 o   41.292   2.3866  ?   ?    41.292   2.3866      ?      ? 
1 1 1  -24  -18    4 o   12.244   3.6489  ?   ?    12.244   3.6489      ?      ? 
1 1 1  -24  -18    5 o   16.608   3.9291  ?   ?    16.608   3.9291      ?      ? 
1 1 1  -24  -18    6 o   7.4828   2.9288  ?   ?    7.4828   2.9288      ?      ? 
1 1 1  -24  -18    7 o   5.4580   2.3331  ?   ?    5.4580   2.3331      ?      ? 
1 1 1  -24  -18    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -18    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -18   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -18   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -18   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -18   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17    1 o   47.654   2.0211   46.790   3.0839   48.517   2.6132 -1.726322 4.042158 
1 1 1  -24  -17    2 o   77.424   3.6051   72.134   4.3270   82.714   5.7676 -10.57944 7.210299 
1 1 1  -24  -17    3 o   39.207   1.7679   35.943   2.4416   42.471   2.5574 -6.528126 3.535810 
1 1 1  -24  -17    4 o   11.455   3.9712  ?   ?    11.455   3.9712      ?      ? 
1 1 1  -24  -17    5 o   11.345   2.8443  ?   ?    11.345   2.8443      ?      ? 
1 1 1  -24  -17    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -17   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16    1 o   26.496   2.7244   40.930   2.6105   12.063   4.7827 28.86696 5.448799 
1 1 1  -24  -16    2 o   11.031   2.9117   8.0819   3.5619   13.981   4.6070 -5.898872 5.823371 
1 1 1  -24  -16    3 o   25.696   1.7876   25.842   2.4362   25.550   2.6167 0.2915134 3.575238 
1 1 1  -24  -16    4 o   15.207   3.1857  ?   ?    15.207   3.1857      ?      ? 
1 1 1  -24  -16    5 o   11.050   4.2728  ?   ?    11.050   4.2728      ?      ? 
1 1 1  -24  -16    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -16   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15    1 o   28.363   1.7649   30.638   1.9299   26.087   2.9555 4.550375 3.529826 
1 1 1  -24  -15    2 o   35.852   1.9310   38.094   2.9472   33.609   2.4957 4.485111 3.861939 
1 1 1  -24  -15    3 o   8.9682   2.5674   8.6957   3.4657   9.2406   3.7889 -0.5449858 5.134856 
1 1 1  -24  -15    4 o   10.209   2.4228   11.230   3.0186   9.1871   3.7905 2.043038 4.845623 
1 1 1  -24  -15    5 o   13.164   4.2039  ?   ?    13.164   4.2039      ?      ? 
1 1 1  -24  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -15   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14    1 o   23.868   2.0248   28.806   2.0643   18.930   3.4839 9.876745 4.049581 
1 1 1  -24  -14    2 o   40.678   2.5547   45.118   2.7100   36.238   4.3315 8.880058 5.109434 
1 1 1  -24  -14    3 o   22.517   1.8923   21.172   2.7279   23.861   2.6233 -2.688482 3.784618 
1 1 1  -24  -14    4 o   30.463   1.5187   27.953   2.1441   32.974   2.1515 -5.021315 3.037468 
1 1 1  -24  -14    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13    1 o   50.881   2.6345   52.781   3.8437   48.981   3.6039 3.799412 5.269001 
1 1 1  -24  -13    2 o   16.001   3.5431   15.775   4.2473   16.227   5.6723 -0.4527922 7.086204 
1 1 1  -24  -13    3 o   26.834   2.3063   29.247   2.5227   24.421   3.8616 4.826115 4.612590 
1 1 1  -24  -13    4 o   44.363   1.7501   40.726   2.5905   48.001   2.3538 -7.274723 3.500210 
1 1 1  -24  -13    5 o   33.926   2.0055   33.926   2.0055  ?   ?       ?      ? 
1 1 1  -24  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12    1 o   72.565   2.3346   79.525   2.6993   65.605   3.8099 13.92013 4.669201 
1 1 1  -24  -12    2 o   39.208   2.0087   42.278   2.9764   36.138   2.6982 6.140751 4.017375 
1 1 1  -24  -12    3 o   42.551   2.3678   43.826   2.9353   41.277   3.7162 2.548927 4.735670 
1 1 1  -24  -12    4 o   10.814   2.6779   11.977   3.2997   9.6506   4.2186 2.326591 5.355868 
1 1 1  -24  -12    5 o   5.1437   2.2197   5.1437   2.2197  ?   ?       ?      ? 
1 1 1  -24  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11    1 o   60.728   2.6470   57.744   4.1594   63.712   3.2749 -5.967503 5.293931 
1 1 1  -24  -11    2 o   38.435   2.0207   34.598   3.2235   42.271   2.4376 -7.673397 4.041409 
1 1 1  -24  -11    3 o   15.681   3.5351   14.221   4.2311   17.141   5.6644 -2.919653 7.070206 
1 1 1  -24  -11    4 o   18.916   2.8638   19.967   3.1874   17.866   4.7587 2.101032 5.727566 
1 1 1  -24  -11    5 o   26.962   1.7695   23.208   2.1111   30.716   2.8403 -7.507433 3.538970 
1 1 1  -24  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10    1 o   37.214   2.3568   37.701   3.7935   36.726   2.7975 0.9745560 4.713507 
1 1 1  -24  -10    2 o   25.915   2.4501   27.270   3.6049   24.560   3.3191 2.709965 4.900144 
1 1 1  -24  -10    3 o   22.162   2.9235   22.422   3.3103   21.902   4.8197 0.5197182 5.847011 
1 1 1  -24  -10    4 o   57.448   2.8967   53.413   3.4383   61.484   4.6628 -8.070923 5.793403 
1 1 1  -24  -10    5 o   47.030   2.2689   39.929   2.8432   54.130   3.5366 -14.20123 4.537752 
1 1 1  -24  -10    6 o   7.0227   2.3315   7.0227   2.3315  ?   ?       ?      ? 
1 1 1  -24  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9    1 o   54.755   2.1923   53.788   3.4173   55.723   2.7470 -1.934708 4.384516 
1 1 1  -24   -9    2 o   47.163   2.3959   48.374   3.9126   45.952   2.7662 2.421669 4.791721 
1 1 1  -24   -9    3 o   9.0968   2.7994   9.0219   4.1002   9.1717   3.8125 -0.1497154 5.598808 
1 1 1  -24   -9    4 o   40.421   2.3410   40.243   3.0507   40.600   3.5516 -0.3575325 4.682007 
1 1 1  -24   -9    5 o   37.169   1.9986   35.200   2.3771   39.138   3.2137 -3.938004 3.997281 
1 1 1  -24   -9    6 o   20.589   2.5610   20.589   2.5610  ?   ?       ?      ? 
1 1 1  -24   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8    1 o   52.113   2.6756   52.497   4.0277   51.729   3.5233 0.7679253 5.351253 
1 1 1  -24   -8    2 o   47.765   2.4069   48.237   3.6471   47.294   3.1418 0.9434662 4.813784 
1 1 1  -24   -8    3 o   15.766   3.1329   15.569   5.0359   15.963   3.7283 -0.3934622 6.265762 
1 1 1  -24   -8    4 o   22.624   3.5544   22.529   4.4854   22.719   5.5150 -0.1897373 7.108784 
1 1 1  -24   -8    5 o   14.929   3.2570   15.066   4.2320   14.791   4.9520 0.2752886 6.513970 
1 1 1  -24   -8    6 o   13.908   2.7390   12.817   3.4601   14.998   4.2468 -2.181147 5.477970 
1 1 1  -24   -8    7 o   10.877   1.6486   10.877   1.6486  ?   ?       ?      ? 
1 1 1  -24   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7    1 o   31.518   2.7756   34.062   3.8696   28.974   3.9802 5.087254 5.551159 
1 1 1  -24   -7    2 o   48.361   2.2122   48.248   3.4865   48.474   2.7238 -0.2257843 4.424373 
1 1 1  -24   -7    3 o   13.855   3.4487   14.985   5.1379   12.724   4.6018 2.260962 6.897492 
1 1 1  -24   -7    4 o   28.421   2.8970   27.396   3.5637   29.445   4.5683 -2.049089 5.793925 
1 1 1  -24   -7    5 o   31.438   2.7212   36.174   3.3339   26.703   4.3017 9.471024 5.442376 
1 1 1  -24   -7    6 o   12.091   3.0439   13.304   4.2067   10.878   4.4006 2.425826 6.087861 
1 1 1  -24   -7    7 f   24.980   1.9517   25.134   2.3988   24.825   3.0792 0.3086014 3.903308 
1 1 1  -24   -7    8 o   21.915   1.2455   21.915   1.2455  ?   ?       ?      ? 
1 1 1  -24   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6    1 o   37.301   2.6293   37.928   3.8209   36.673   3.6129 1.255005 5.258560 
1 1 1  -24   -6    2 o   41.901   2.2674   40.732   3.3698   43.070   3.0347 -2.338398 4.534881 
1 1 1  -24   -6    3 o   28.439   2.0112   29.203   2.9652   27.674   2.7181 1.528677 4.022496 
1 1 1  -24   -6    4 o   33.656   2.7339   35.414   3.8420   31.898   3.8906 3.515324 5.467867 
1 1 1  -24   -6    5 o   23.486   4.0950   25.265   6.3071   21.708   5.2245 3.557421 8.189946 
1 1 1  -24   -6    6 o   53.322   2.5220   53.587   3.6678   53.056   3.4626 0.5309296 5.044022 
1 1 1  -24   -6    7 o   38.911   2.1670   37.776   2.9318   40.046   3.1920 -2.269482 4.334100 
1 1 1  -24   -6    8 f   22.852   1.8322   23.024   1.6548   22.680   3.2694 0.3441162 3.664307 
1 1 1  -24   -6    9 o   18.375   1.1124   18.375   1.1124  ?   ?       ?      ? 
1 1 1  -24   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5    1 o   46.425   2.7931   43.477   4.1788   49.373   3.7071 -5.896366 5.586129 
1 1 1  -24   -5    2 o   11.991   3.5475   11.751   5.1336   12.231   4.8976 -0.4798412 7.095099 
1 1 1  -24   -5    3 o   39.121   2.3429   39.971   3.6588   38.271   2.9273 1.699524 4.685756 
1 1 1  -24   -5    4 o   30.331   2.4904   31.438   3.8905   29.224   3.1102 2.213205 4.980888 
1 1 1  -24   -5    5 o   39.550   2.5561   40.493   3.0918   38.608   4.0714 1.885078 5.112267 
1 1 1  -24   -5    6 o   59.824   2.4462   60.672   3.3630   58.976   3.5533 1.695980 4.892359 
1 1 1  -24   -5    7 o   48.646   2.1876   48.441   2.9660   48.851   3.2164 -0.4104500 4.375207 
1 1 1  -24   -5    8 o   30.673   1.8251   30.914   1.6221   30.431   3.2700 0.4834881 3.650215 
1 1 1  -24   -5    9 o   19.737   2.2440   21.202   1.9868   18.271   4.0242 2.931774 4.487992 
1 1 1  -24   -5   10 o   8.1333   2.3462   8.1333   2.3462  ?   ?       ?      ? 
1 1 1  -24   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -4    1 o   50.429   2.6528   50.843   3.9168   50.015   3.5787 0.8284836 5.305546 
1 1 1  -24   -4    2 o   24.300   3.6704   21.114   6.2179   27.487   3.9019 -6.373003 7.340798 
1 1 1  -24   -4    3 o   10.694   3.4120   12.878   5.5279   8.5097   4.0011 4.368400 6.823965 
1 1 1  -24   -4    4 o   13.443   3.6245   12.913   5.4623   13.974   4.7655 -1.060641 7.248955 
1 1 1  -24   -4    5 o   13.201   3.8003   12.399   5.3216   14.002   5.4266 -1.603521 7.600545 
1 1 1  -24   -4    6 o   23.585   3.2583   23.938   4.8109   23.233   4.3957 0.7049770 6.516628 
1 1 1  -24   -4    7 o   54.187   2.7610   53.667   4.0551   54.706   3.7481 -1.039246 5.521929 
1 1 1  -24   -4    8 o   41.133   1.9708   40.797   1.8859   41.469   3.4612 -0.6722260 3.941681 
1 1 1  -24   -4    9 o   36.511   1.8804   35.496   1.7176   37.526   3.3456 -2.029732 3.760767 
1 1 1  -24   -4   10 o   35.061   1.6965   35.061   1.6965  ?   ?       ?      ? 
1 1 1  -24   -4   11 o   17.694   1.5813   17.694   1.5813  ?   ?       ?      ? 
1 1 1  -24   -4   12 o   20.830   1.3900   20.830   1.3900  ?   ?       ?      ? 
1 1 1  -24   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -3    1 o   30.219   3.5589   28.369   5.9956   32.069   3.8359 -3.700287 7.117725 
1 1 1  -24   -3    2 f   41.831   2.8097   42.745   4.5712   40.916   3.2684 1.829193 5.619468 
1 1 1  -24   -3    3 o   34.684   3.0837   35.232   4.7385   34.136   3.9478 1.095402 6.167490 
1 1 1  -24   -3    4 o   34.174   2.8759   35.859   4.1712   32.489   3.9603 3.369984 5.751731 
1 1 1  -24   -3    5 o   28.244   3.3330   26.605   4.8200   29.884   4.6045 -3.279016 6.665906 
1 1 1  -24   -3    6 o   39.799   2.8094   40.666   4.2366   38.933   3.6909 1.733402 5.618849 
1 1 1  -24   -3    7 o   19.683   3.4422   15.579   5.3084   23.788   4.3835 -8.208964 6.884343 
1 1 1  -24   -3    8 o   33.147   2.1473   32.442   2.3119   33.851   3.6192 -1.408466 4.294578 
1 1 1  -24   -3    9 o   39.428   2.0814   36.577   2.3111   42.278   3.4623 -5.701492 4.162725 
1 1 1  -24   -3   10 o   13.666   2.9835   12.748   3.1898   14.584   5.0429 -1.836109 5.967029 
1 1 1  -24   -3   11 o   21.893   1.9314   21.893   1.9314  ?   ?       ?      ? 
1 1 1  -24   -3   12 o   18.978   1.9908   18.978   1.9908  ?   ?       ?      ? 
1 1 1  -24   -3   13 o   20.055   1.8947   20.055   1.8947  ?   ?       ?      ? 
1 1 1  -24   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -2    1 o   21.271   3.9931   23.619   5.5559   18.924   5.7368 4.695099 7.986169 
1 1 1  -24   -2    2 o   62.723   3.1823   59.688   4.5043   65.758   4.4965 -6.070351 6.364532 
1 1 1  -24   -2    3 o   57.559   2.6127   60.013   3.8422   55.106   3.5415 4.906826 5.225434 
1 1 1  -24   -2    4 o   24.887   3.2824   24.804   5.1245   24.970   4.1030 -0.1662998 6.564720 
1 1 1  -24   -2    5 o   43.850   3.5008   39.931   4.5098   47.768   5.3557 -7.836784 7.001509 
1 1 1  -24   -2    6 o   62.726   3.4796   61.151   4.6728   64.301   5.1570 -3.150051 6.959155 
1 1 1  -24   -2    7 o   17.015   3.8891   14.810   5.3461   19.220   5.6499 -4.410143 7.778291 
1 1 1  -24   -2    8 o   15.507   3.2124   13.514   3.3422   17.500   5.4872 -3.985887 6.424893 
1 1 1  -24   -2    9 o   15.728   3.3225   17.423   3.9198   14.034   5.3657 3.389346 6.644961 
1 1 1  -24   -2   10 o   16.328   3.0160   16.143   3.0015   16.513   5.2322 -0.3704739 6.031961 
1 1 1  -24   -2   11 o   32.661   2.2680   32.661   2.2680  ?   ?       ?      ? 
1 1 1  -24   -2   12 o   12.273   3.5126   12.273   3.5126  ?   ?       ?      ? 
1 1 1  -24   -2   13 o   8.3717   3.2127   8.3717   3.2127  ?   ?       ?      ? 
1 1 1  -24   -2   14 o   16.765   3.2453   16.765   3.2453  ?   ?       ?      ? 
1 1 1  -24   -2   15 o   10.767   2.6252   10.767   2.6252  ?   ?       ?      ? 
1 1 1  -24   -2   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -2   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -24   -1    1 o   26.569   3.7366   24.787   5.8741   28.351   4.6200 -3.564150 7.473209 
1 1 1  -24   -1    2 o   63.489   3.0435   65.095   4.1745   61.883   4.4301 3.211697 6.087051 
1 1 1  -24   -1    3 o   23.082   4.2108   21.012   6.2854   25.152   5.6050 -4.140646 8.421535 
1 1 1  -24   -1    4 o   26.999   3.2407   30.254   4.6682   23.744   4.4962 6.509295 6.481317 
1 1 1  -24   -1    5 o   24.886   4.1569   23.823   5.1771   25.950   6.5050 -2.126240 8.313704 
1 1 1  -24   -1    6 o   26.073   4.1616   28.157   4.6561   23.989   6.8991 4.167194 8.323232 
1 1 1  -24   -1    7 o   16.803   4.0815   16.380   5.6251   17.226   5.9155 -0.8462448 8.162992 
1 1 1  -24   -1    8 o   20.582   4.0998   16.238   5.4285   24.927   6.1454 -8.688486 8.199658 
1 1 1  -24   -1    9 o   21.301   2.6629   21.107   3.2087   21.495   4.2507 -0.3877888 5.325809 
1 1 1  -24   -1   10 f   33.042   2.2765   32.356   2.0078   33.728   4.0864 -1.372730 4.553029 
1 1 1  -24   -1   11 o   41.111   2.2207   39.933   2.0801   42.290   3.9242 -2.356636 4.441397 
1 1 1  -24   -1   12 o   29.426   2.0030   29.426   2.0030  ?   ?       ?      ? 
1 1 1  -24   -1   13 o   9.3870   3.5566   9.3870   3.5566  ?   ?       ?      ? 
1 1 1  -24   -1   14 o   21.241   2.2350   21.241   2.2350  ?   ?       ?      ? 
1 1 1  -24   -1   15 o   29.239   2.5074   29.239   2.5074  ?   ?       ?      ? 
1 1 1  -24   -1   16 o   21.018   2.0033   21.018   2.0033  ?   ?       ?      ? 
1 1 1  -24   -1   17 o   10.620   3.3655   10.620   3.3655  ?   ?       ?      ? 
1 1 1  -24    0    1 o   23.655   4.2627   25.311   6.3161   21.999   5.7263 3.311926 8.525440 
1 1 1  -24    0    2 o   46.811   2.9271   42.269   4.5631   51.353   3.6673 -9.083813 5.854166 
1 1 1  -24    0    3 o   16.590   4.0186   16.583   5.7822   16.596   5.5824 -0.1261520E-01 8.037183 
1 1 1  -24    0    4 o   21.164   3.8750   21.783   5.7942   20.545   5.1467 1.238245 7.749904 
1 1 1  -24    0    5 o   29.481   4.0742   23.294   5.9699   35.669   5.5457 -12.37567 8.148322 
1 1 1  -24    0    6 o   16.821   4.1569   15.974   5.3270   17.668   6.3829 -1.693183 8.313761 
1 1 1  -24    0    7 o   26.562   3.7105   29.956   4.1722   23.169   6.1371 6.787640 7.420985 
1 1 1  -24    0    8 o   29.110   4.2573   26.868   6.4090   31.352   5.6057 -4.484152 8.514646 
1 1 1  -24    0    9 o   15.842   3.5505   14.820   4.4975   16.864   5.4953 -2.043276 7.101092 
1 1 1  -24    0   10 o   37.991   2.3738   39.203   2.6182   36.780   3.9603 2.423553 4.747529 
1 1 1  -24    0   11 o   24.881   2.6510   26.065   2.1605   23.698   4.8419 2.366983 5.302047 
1 1 1  -24    0   12 o   17.916   3.6054   17.916   3.6054  ?   ?       ?      ? 
1 1 1  -24    0   13 o   14.196   3.7729   14.196   3.7729  ?   ?       ?      ? 
1 1 1  -24    0   14 o   24.007   2.3447   24.007   2.3447  ?   ?       ?      ? 
1 1 1  -24    0   15 o   36.021   2.6402   36.021   2.6402  ?   ?       ?      ? 
1 1 1  -24    0   16 o   24.232   3.4134   24.232   3.4134  ?   ?       ?      ? 
1 1 1  -24    0   17 o   10.672   3.4275   10.672   3.4275  ?   ?       ?      ? 
1 1 1  -24    1    1 o   52.020   3.0363   52.714   4.6347   51.326   3.9239 1.387131 6.072691 
1 1 1  -24    1    2 o   52.062   2.8590   54.428   3.9729   49.696   4.1125 4.732071 5.718091 
1 1 1  -24    1    3 f   20.498   4.1092   22.832   5.9090   18.163   5.7119 4.669230 8.218367 
1 1 1  -24    1    4 o   31.759   3.5507   23.450   6.2532   40.067   3.3655 -16.61717 7.101330 
1 1 1  -24    1    5 o   26.432   4.2098   27.831   5.5699   25.033   6.3139 2.797779 8.419543 
1 1 1  -24    1    6 o   16.117   4.3034   14.102   5.5802   18.131   6.5527 -4.028492 8.606760 
1 1 1  -24    1    7 o   20.244   4.3576   20.988   5.1105   19.500   7.0595 1.488262 8.715157 
1 1 1  -24    1    8 o   20.077   4.9013   20.529   6.9023   19.624   6.9605 0.9053631 9.802582 
1 1 1  -24    1    9 o   15.765   3.8757   12.708   3.9539   18.822   6.6672 -6.113889 7.751458 
1 1 1  -24    1   10 o   24.371   2.8873   26.225   3.2925   22.517   4.7441 3.708096 5.774673 
1 1 1  -24    1   11 o   42.418   2.1167   44.568   2.2608   40.269   3.5792 4.298920 4.233397 
1 1 1  -24    1   12 o   39.152   2.0700   39.471   2.4467   38.832   3.3396 0.6387634 4.140012 
1 1 1  -24    1   13 o   21.121   3.0464   21.121   3.0464  ?   ?       ?      ? 
1 1 1  -24    1   14 o   14.012   4.2589   14.012   4.2589  ?   ?       ?      ? 
1 1 1  -24    1   15 o   27.372   2.8923   27.372   2.8923  ?   ?       ?      ? 
1 1 1  -24    1   16 o   30.578   2.6061   30.578   2.6061  ?   ?       ?      ? 
1 1 1  -24    2    1 o   14.886   4.3762   15.426   6.5243   14.345   5.8341 1.081506 8.752358 
1 1 1  -24    2    2 o   41.164   3.2654   40.997   5.0968   41.331   4.0834 -0.3343582 6.530820 
1 1 1  -24    2    3 o   15.702   4.2596   17.774   6.4856   13.629   5.5239 4.144537 8.519196 
1 1 1  -24    2    4 f   39.936   3.1785   37.413   5.2637   42.460   3.5642 -5.047115 6.356909 
1 1 1  -24    2    5 o   23.916   4.4346   25.588   5.7330   22.243   6.7672 3.344641 8.869218 
1 1 1  -24    2    6 o   29.582   4.8707   30.631   7.6649   28.533   6.0121 2.098688 9.741429 
1 1 1  -24    2    7 o   15.159   4.5025   13.228   6.3137   17.091   6.4209 -3.862315 9.005072 
1 1 1  -24    2    8 o   28.126   3.9288   32.053   4.4831   24.198   6.4531 7.854918 7.857503 
1 1 1  -24    2    9 o   57.017   3.1146   56.735   3.1918   57.299   5.3495 -0.5638847 6.229289 
1 1 1  -24    2   10 o   50.729   2.5608   49.810   2.3180   51.649   4.5670 -1.839573 5.121596 
1 1 1  -24    2   11 o   27.972   3.2773   32.270   2.3194   23.675   6.1305 8.594728 6.554597 
1 1 1  -24    2   12 o   16.209   3.9073   14.716   5.2236   17.703   5.8122 -2.987095 7.814526 
1 1 1  -24    2   13 o   10.837   4.1813   10.837   4.1813  ?   ?       ?      ? 
1 1 1  -24    2   14 o   8.5650   3.7631   8.5650   3.7631  ?   ?       ?      ? 
1 1 1  -24    2   15 o   26.210   2.8287   26.210   2.8287  ?   ?       ?      ? 
1 1 1  -24    3    1 o   43.411   3.2945   41.768   5.1901   45.053   4.0592 -3.285057 6.588956 
1 1 1  -24    3    2 o   26.970   4.1124   29.568   5.9940   24.372   5.6319 5.195883 8.224758 
1 1 1  -24    3    3 o   20.510   4.4628   20.710   6.5870   20.310   6.0232 0.4004860 8.925641 
1 1 1  -24    3    4 o   22.137   4.1862   18.915   6.6040   25.359   5.1462 -6.444088 8.372386 
1 1 1  -24    3    5 o   13.919   4.1820   14.957   6.1699   12.881   5.6470 2.075846 8.364016 
1 1 1  -24    3    6 o   13.799   4.1435   11.418   5.2036   16.181   6.4496 -4.762091 8.287065 
1 1 1  -24    3    7 o   19.681   5.2544   20.503   8.0422   18.858   6.7644 1.644743 10.50873 
1 1 1  -24    3    8 o   18.782   5.2632   18.536   7.6120   19.028   7.2707 -0.4921036 10.52642 
1 1 1  -24    3    9 o   16.776   3.7650   17.650   4.0138   15.901   6.3711 1.749289 7.530007 
1 1 1  -24    3   10 o   20.078   3.2657   21.246   3.1558   18.909   5.7185 2.337381 6.531499 
1 1 1  -24    3   11 o   21.465   3.4885   21.992   3.1103   20.938   6.2453 1.054119 6.976911 
1 1 1  -24    3   12 o   20.267   3.0878   23.710   2.7929   16.824   5.5079 6.886475 6.175541 
1 1 1  -24    3   13 o   20.040   3.3384   23.396   3.7512   16.683   5.5234 6.713451 6.676786 
1 1 1  -24    3   14 o   21.973   3.4295   21.973   3.4295  ?   ?       ?      ? 
1 1 1  -24    4    1 o   19.508   4.6757   18.912   6.9431   20.103   6.2644 -1.190842 9.351429 
1 1 1  -24    4    2 f   21.096   4.6435   22.629   6.9239   19.563   6.1893 3.066158 9.286969 
1 1 1  -24    4    3 o   23.262   4.3555   23.723   6.5476   22.800   5.7455 0.9233208 8.710979 
1 1 1  -24    4    4 o   26.107   4.0920   22.550   6.9641   29.663   4.2986 -7.113142 8.183928 
1 1 1  -24    4    5 o   29.519   3.5202   28.465   5.8865   30.572   3.8622 -2.106787 7.040401 
1 1 1  -24    4    6 o   17.354   5.1500   21.499   8.4219   13.210   5.9298 8.289040 10.30000 
1 1 1  -24    4    7 o   18.315   5.2007   20.405   8.0905   16.224   6.5370 4.180582 10.40135 
1 1 1  -24    4    8 o   20.003   5.4346   23.644   8.3416   16.361   6.9684 7.282925 10.86926 
1 1 1  -24    4    9 o   19.561   3.9498   18.578   3.9430   20.543   6.8453 -1.964430 7.899687 
1 1 1  -24    4   10 o   33.628   2.7740   31.163   3.0177   36.092   4.6556 -4.929171 5.548029 
1 1 1  -24    4   11 o   21.734   3.3503   22.962   3.1895   20.505   5.8927 2.457005 6.700561 
1 1 1  -24    4   12 o   11.578   3.3829   9.2801   3.9919   13.875   5.4626 -4.595435 6.765742 
1 1 1  -24    4   13 o   13.734   3.7860   12.343   4.5970   15.125   6.0169 -2.782571 7.572031 
1 1 1  -24    5    1 o   14.663   4.4055   15.857   6.6691   13.469   5.7581 2.388266 8.810909 
1 1 1  -24    5    2 o   22.438   4.7768   26.763   7.2227   18.113   6.2534 8.649586 9.553626 
1 1 1  -24    5    3 o   26.928   4.0042   27.550   6.8890   26.306   4.0837 1.244026 8.008434 
1 1 1  -24    5    4 o   15.011   4.2070   14.799   6.2497   15.223   5.6336 -0.4233484 8.414078 
1 1 1  -24    5    5 o   23.263   4.5843   21.960   6.7515   24.566   6.2033 -2.605522 9.168578 
1 1 1  -24    5    6 o   15.132   4.4961   16.283   6.5314   13.981   6.1805 2.302663 8.992103 
1 1 1  -24    5    7 o   25.654   4.6507   26.925   5.9494   24.383   7.1498 2.541622 9.301392 
1 1 1  -24    5    8 o   21.261   4.8046   19.097   6.5851   23.425   6.9981 -4.328611 9.609188 
1 1 1  -24    5    9 o   15.980   4.0068   14.802   4.3084   17.157   6.7570 -2.354731 8.013660 
1 1 1  -24    5   10 o   25.967   3.3184   28.040   3.4601   23.894   5.6634 4.146034 6.636778 
1 1 1  -24    5   11 o   12.742   3.7515   10.576   4.1781   14.909   6.2321 -4.333004 7.503036 
1 1 1  -24    5   12 o   18.550   3.4208   18.565   3.5197   18.534   5.8668 0.3125954E-01 6.841630 
1 1 1  -24    6    1 o   16.450   4.1956   11.369   5.4221   21.531   6.4042 -10.16199 8.391241 
1 1 1  -24    6    2 o   21.019   4.8550   20.044   7.2815   21.994   6.4237 -1.950254 9.709984 
1 1 1  -24    6    3 o   27.272   3.9496   24.605   6.9552   29.939   3.7445 -5.334232 7.899153 
1 1 1  -24    6    4 o   29.290   3.8825   31.722   6.0248   26.859   4.8988 4.863632 7.765048 
1 1 1  -24    6    5 o   19.971   4.8954   22.062   6.7959   17.880   7.0482 4.181370 9.790881 
1 1 1  -24    6    6 o   22.923   5.7957   24.619   8.9872   21.227   7.3205 3.391172 11.59138 
1 1 1  -24    6    7 o   17.796   5.2435   20.308   8.1345   15.285   6.6187 5.022777 10.48697 
1 1 1  -24    6    8 o   15.658   4.7818   14.660   6.6897   16.655   6.8344 -1.994534 9.563521 
1 1 1  -24    6    9 o   12.378   3.8523   9.4231   4.0966   15.332   6.5253 -5.908888 7.704643 
1 1 1  -24    6   10 o   17.672   3.6727   19.594   4.0935   15.751   6.0990 3.843017 7.345406 
1 1 1  -24    7    1 o   21.603   5.2020   22.213   7.2983   20.993   7.4147 1.219973 10.40400 
1 1 1  -24    7    2 o   20.216   3.7853   14.365   6.3354   26.066   4.1443 -11.70089 7.570517 
1 1 1  -24    7    3 o   43.859   3.4962   38.557   6.0106   49.161   3.5730 -10.60432 6.992391 
1 1 1  -24    7    4 o   33.589   4.0646   24.112   7.2142   43.067   3.7470 -18.95553 8.129249 
1 1 1  -24    7    5 o   19.574   5.0502   20.814   7.0287   18.334   7.2538 2.480394 10.10047 
1 1 1  -24    7    6 o   17.924   5.3141   19.186   8.0849   16.662   6.8988 2.523668 10.62821 
1 1 1  -24    7    7 o   18.152   5.2653   17.346   7.5013   18.958   7.3908 -1.611624 10.53055 
1 1 1  -24    7    8 o   27.442   4.2144   30.625   3.0662   24.259   7.8514 6.366674 8.428878 
1 1 1  -23  -28    1 o   16.708   5.5913  ?   ?    16.708   5.5913      ?      ? 
1 1 1  -23  -27    1 o   13.289   5.2572  ?   ?    13.289   5.2572      ?      ? 
1 1 1  -23  -27    2 o   28.937   4.1350  ?   ?    28.937   4.1350      ?      ? 
1 1 1  -23  -27    3 o   27.768   3.7449  ?   ?    27.768   3.7449      ?      ? 
1 1 1  -23  -26    1 o   12.297   5.0354  ?   ?    12.297   5.0354      ?      ? 
1 1 1  -23  -26    2 o   15.027   5.2967  ?   ?    15.027   5.2967      ?      ? 
1 1 1  -23  -26    3 o   11.461   4.7893  ?   ?    11.461   4.7893      ?      ? 
1 1 1  -23  -26    4 o   14.027   5.1327  ?   ?    14.027   5.1327      ?      ? 
1 1 1  -23  -26    5 o   21.650   4.4481  ?   ?    21.650   4.4481      ?      ? 
1 1 1  -23  -25    1 o   16.920   6.2284  ?   ?    16.920   6.2284      ?      ? 
1 1 1  -23  -25    2 o   16.708   5.7694  ?   ?    16.708   5.7694      ?      ? 
1 1 1  -23  -25    3 o   14.922   5.7416  ?   ?    14.922   5.7416      ?      ? 
1 1 1  -23  -25    4 o   15.802   5.1856  ?   ?    15.802   5.1856      ?      ? 
1 1 1  -23  -25    5 f   18.645   4.6146  ?   ?    18.645   4.6146      ?      ? 
1 1 1  -23  -25    6 o   18.742   4.7386  ?   ?    18.742   4.7386      ?      ? 
1 1 1  -23  -25    7 o   16.956   4.7171  ?   ?    16.956   4.7171      ?      ? 
1 1 1  -23  -24    1 o   22.150   4.9602  ?   ?    22.150   4.9602      ?      ? 
1 1 1  -23  -24    2 o   18.585   5.3308  ?   ?    18.585   5.3308      ?      ? 
1 1 1  -23  -24    3 o   15.875   5.2851  ?   ?    15.875   5.2851      ?      ? 
1 1 1  -23  -24    4 o   17.376   4.5415  ?   ?    17.376   4.5415      ?      ? 
1 1 1  -23  -24    5 o   14.242   5.2685  ?   ?    14.242   5.2685      ?      ? 
1 1 1  -23  -24    6 o   11.156   4.3674  ?   ?    11.156   4.3674      ?      ? 
1 1 1  -23  -24    7 o   20.315   4.2733  ?   ?    20.315   4.2733      ?      ? 
1 1 1  -23  -24    8 o   18.415   4.4241  ?   ?    18.415   4.4241      ?      ? 
1 1 1  -23  -23    1 o   24.986   3.7581  ?   ?    24.986   3.7581      ?      ? 
1 1 1  -23  -23    2 o   12.642   4.9198  ?   ?    12.642   4.9198      ?      ? 
1 1 1  -23  -23    3 o   15.899   5.5540  ?   ?    15.899   5.5540      ?      ? 
1 1 1  -23  -23    4 o   13.213   4.8550  ?   ?    13.213   4.8550      ?      ? 
1 1 1  -23  -23    5 o   15.954   4.4372  ?   ?    15.954   4.4372      ?      ? 
1 1 1  -23  -23    6 o   12.650   4.6132  ?   ?    12.650   4.6132      ?      ? 
1 1 1  -23  -23    7 o   11.167   4.6476  ?   ?    11.167   4.6476      ?      ? 
1 1 1  -23  -23    8 o   22.946   4.5187  ?   ?    22.946   4.5187      ?      ? 
1 1 1  -23  -23    9 o   10.893   4.4287  ?   ?    10.893   4.4287      ?      ? 
1 1 1  -23  -22    1 o   33.616   3.2187  ?   ?    33.616   3.2187      ?      ? 
1 1 1  -23  -22    2 o   13.697   4.6489  ?   ?    13.697   4.6489      ?      ? 
1 1 1  -23  -22    3 o   12.450   4.6439  ?   ?    12.450   4.6439      ?      ? 
1 1 1  -23  -22    4 o   35.795   3.8820  ?   ?    35.795   3.8820      ?      ? 
1 1 1  -23  -22    5 o   27.429   3.1470  ?   ?    27.429   3.1470      ?      ? 
1 1 1  -23  -22    6 o   11.098   4.5629  ?   ?    11.098   4.5629      ?      ? 
1 1 1  -23  -22    7 o   18.114   4.3493  ?   ?    18.114   4.3493      ?      ? 
1 1 1  -23  -22    8 o   8.9764   3.9793  ?   ?    8.9764   3.9793      ?      ? 
1 1 1  -23  -22    9 o   14.743   4.6331  ?   ?    14.743   4.6331      ?      ? 
1 1 1  -23  -22   10 o   11.625   4.2704  ?   ?    11.625   4.2704      ?      ? 
1 1 1  -23  -22   11 o   8.2051   3.5423  ?   ?    8.2051   3.5423      ?      ? 
1 1 1  -23  -21    1 o   16.932   4.6891  ?   ?    16.932   4.6891      ?      ? 
1 1 1  -23  -21    2 o   12.447   4.4853  ?   ?    12.447   4.4853      ?      ? 
1 1 1  -23  -21    3 o   13.325   4.2795  ?   ?    13.325   4.2795      ?      ? 
1 1 1  -23  -21    4 o   9.7241   4.1011  ?   ?    9.7241   4.1011      ?      ? 
1 1 1  -23  -21    5 o   19.067   4.0137  ?   ?    19.067   4.0137      ?      ? 
1 1 1  -23  -21    6 o   11.592   4.2963  ?   ?    11.592   4.2963      ?      ? 
1 1 1  -23  -21    7 o   16.979   3.8478  ?   ?    16.979   3.8478      ?      ? 
1 1 1  -23  -21    8 o   19.106   3.4101  ?   ?    19.106   3.4101      ?      ? 
1 1 1  -23  -21    9 o   19.044   2.9828  ?   ?    19.044   2.9828      ?      ? 
1 1 1  -23  -21   10 o   5.8029   2.7732  ?   ?    5.8029   2.7732      ?      ? 
1 1 1  -23  -21   11 o   6.7723   3.0773  ?   ?    6.7723   3.0773      ?      ? 
1 1 1  -23  -21   12 o   6.1724   2.7837  ?   ?    6.1724   2.7837      ?      ? 
1 1 1  -23  -20    1 o   12.476   3.1175   12.369   4.4733   12.583   4.3435 -0.2144213 6.235065 
1 1 1  -23  -20    2 o   14.729   4.1581  ?   ?    14.729   4.1581      ?      ? 
1 1 1  -23  -20    3 o   18.026   3.6128  ?   ?    18.026   3.6128      ?      ? 
1 1 1  -23  -20    4 o   18.603   3.4385  ?   ?    18.603   3.4385      ?      ? 
1 1 1  -23  -20    5 o   15.779   3.7235  ?   ?    15.779   3.7235      ?      ? 
1 1 1  -23  -20    6 o   12.301   3.8499  ?   ?    12.301   3.8499      ?      ? 
1 1 1  -23  -20    7 o   13.296   3.6780  ?   ?    13.296   3.6780      ?      ? 
1 1 1  -23  -20    8 o   9.4043   3.9412  ?   ?    9.4043   3.9412      ?      ? 
1 1 1  -23  -20    9 o   14.268   2.6794  ?   ?    14.268   2.6794      ?      ? 
1 1 1  -23  -20   10 o   5.7997   2.5297  ?   ?    5.7997   2.5297      ?      ? 
1 1 1  -23  -20   11 o   7.7444   2.4249  ?   ?    7.7444   2.4249      ?      ? 
1 1 1  -23  -20   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -20   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -19    1 o   13.447   3.0945   13.394   4.4286   13.500   4.3232 -0.1063223 6.188964 
1 1 1  -23  -19    2 o   18.715   2.4835   20.792   3.3304   16.638   3.6850 4.153873 4.967004 
1 1 1  -23  -19    3 o   35.753   2.4374  ?   ?    35.753   2.4374      ?      ? 
1 1 1  -23  -19    4 o   14.783   3.8260  ?   ?    14.783   3.8260      ?      ? 
1 1 1  -23  -19    5 o   18.507   3.8622  ?   ?    18.507   3.8622      ?      ? 
1 1 1  -23  -19    6 o   20.395   3.7728  ?   ?    20.395   3.7728      ?      ? 
1 1 1  -23  -19    7 o   27.471   2.3287  ?   ?    27.471   2.3287      ?      ? 
1 1 1  -23  -19    8 o   19.843   3.0470  ?   ?    19.843   3.0470      ?      ? 
1 1 1  -23  -19    9 o   9.9883   2.3071  ?   ?    9.9883   2.3071      ?      ? 
1 1 1  -23  -19   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -19   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -19   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -19   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -19   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -18    1 o   33.211   1.7541   37.097   2.8116   29.325   2.0981 7.772453 3.508160 
1 1 1  -23  -18    2 o   51.781   2.0872   54.125   3.4031   49.438   2.4176 4.687855 4.174441 
1 1 1  -23  -18    3 o   21.011   4.1664  ?   ?    21.011   4.1664      ?      ? 
1 1 1  -23  -18    4 o   41.819   2.4796  ?   ?    41.819   2.4796      ?      ? 
1 1 1  -23  -18    5 o   15.212   3.3827  ?   ?    15.212   3.3827      ?      ? 
1 1 1  -23  -18    6 o   11.606   4.0821  ?   ?    11.606   4.0821      ?      ? 
1 1 1  -23  -18    7 o   16.206   2.2281  ?   ?    16.206   2.2281      ?      ? 
1 1 1  -23  -18    8 o   6.8430   2.3601  ?   ?    6.8430   2.3601      ?      ? 
1 1 1  -23  -18    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -18   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -18   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -18   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -18   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -18   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17    1 o   32.030   1.8887   26.450   3.3474   37.611   1.7502 -11.16128 3.777347 
1 1 1  -23  -17    2 o   37.170   1.5181   38.028   2.0601   36.312   2.2304 1.715363 3.036290 
1 1 1  -23  -17    3 o   41.370   1.8505   47.316   2.8047   35.424   2.4147 11.89247 3.701011 
1 1 1  -23  -17    4 o   38.318   2.3039  ?   ?    38.318   2.3039      ?      ? 
1 1 1  -23  -17    5 o   12.496   3.2592  ?   ?    12.496   3.2592      ?      ? 
1 1 1  -23  -17    6 o   15.829   4.0780  ?   ?    15.829   4.0780      ?      ? 
1 1 1  -23  -17    7 o   7.6063   2.2084  ?   ?    7.6063   2.2084      ?      ? 
1 1 1  -23  -17    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -17   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16    1 o   23.446   2.0249   21.651   3.5243   25.241   1.9949 -3.590242 4.049746 
1 1 1  -23  -16    2 o   38.225   1.6249   40.120   2.7152   36.330   1.7856 3.789497 3.249713 
1 1 1  -23  -16    3 o   63.676   2.6515   59.189   3.2547   68.163   4.1866 -8.973900 5.302948 
1 1 1  -23  -16    4 o   39.263   2.9503  ?   ?    39.263   2.9503      ?      ? 
1 1 1  -23  -16    5 o   11.915   2.6236  ?   ?    11.915   2.6236      ?      ? 
1 1 1  -23  -16    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -16   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15    1 o   18.611   2.7817   25.203   3.2010   12.020   4.5502 13.18289 5.563369 
1 1 1  -23  -15    2 o   53.600   1.9184   50.447   3.4032   56.754   1.7718 -6.306915 3.836790 
1 1 1  -23  -15    3 o   27.340   1.6695   25.770   2.4889   28.910   2.2259 -3.140219 3.339054 
1 1 1  -23  -15    4 o   41.409   1.5580   45.158   2.3697   37.659   2.0234 7.498528 3.115997 
1 1 1  -23  -15    5 o   20.969   3.3469  ?   ?    20.969   3.3469      ?      ? 
1 1 1  -23  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -15   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14    1 o   34.373   2.4807   49.187   1.7822   19.560   4.6302 29.62714 4.961341 
1 1 1  -23  -14    2 o   23.514   2.1866   28.714   2.7136   18.314   3.4295 10.39992 4.373261 
1 1 1  -23  -14    3 o   7.4712   2.1713   7.8122   3.2921   7.1302   2.8320 0.6819987 4.342595 
1 1 1  -23  -14    4 o   16.681   1.9591   16.318   2.3792   17.044   3.1130 -0.7267284 3.918109 
1 1 1  -23  -14    5 o   27.556   2.9666  ?   ?    27.556   2.9666      ?      ? 
1 1 1  -23  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -14   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13    1 o   17.883   2.7671   17.457   4.2618   18.310   3.5305 -0.8526325 5.534151 
1 1 1  -23  -13    2 o   10.336   2.6687   9.8480   3.5380   10.823   3.9963 -0.9753466 5.337407 
1 1 1  -23  -13    3 o   22.074   1.9482   26.302   1.7923   17.847   3.4597 8.455698 3.896364 
1 1 1  -23  -13    4 o   24.788   1.5545   21.346   2.1700   28.230   2.2263 -6.884768 3.108907 
1 1 1  -23  -13    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -13   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12    1 o   28.285   2.1901   26.075   3.5730   30.496   2.5337 -4.420918 4.380169 
1 1 1  -23  -12    2 o   31.343   1.9406   31.056   3.1277   31.631   2.2982 -0.5752602 3.881288 
1 1 1  -23  -12    3 o   32.273   1.3923   32.708   1.7319   31.838   2.1804 0.8702965 2.784532 
1 1 1  -23  -12    4 o   43.997   2.2621   41.680   2.7541   46.314   3.5895 -4.634510 4.524288 
1 1 1  -23  -12    5 o   17.761   1.8592   17.761   1.8592  ?   ?       ?      ? 
1 1 1  -23  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11    1 o   47.223   2.2577   48.423   3.4758   46.024   2.8824 2.398701 4.515442 
1 1 1  -23  -11    2 o   41.744   1.5827   43.107   2.0175   40.381   2.4390 2.725555 3.165301 
1 1 1  -23  -11    3 f   16.081   2.7158   17.408   3.7186   14.754   3.9591 2.654812 5.431584 
1 1 1  -23  -11    4 o   25.235   1.4824   25.577   1.6399   24.893   2.4699 0.6840668 2.964797 
1 1 1  -23  -11    5 o   12.913   2.4727   12.913   2.4727  ?   ?       ?      ? 
1 1 1  -23  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10    1 o   41.922   2.1357   42.361   3.4719   41.482   2.4880 0.8794327 4.271313 
1 1 1  -23  -10    2 o   97.132   3.7887   92.306   6.1476  101.958   4.4301 -9.652031 7.577466 
1 1 1  -23  -10    3 o   35.475   1.9441   36.654   2.9423   34.296   2.5417 2.357548 3.888131 
1 1 1  -23  -10    4 o   23.461   1.8382   23.850   2.7857   23.072   2.3991 0.7779694 3.676411 
1 1 1  -23  -10    5 o   14.858   2.6125   14.136   2.6705   15.580   4.4910 -1.443955 5.225029 
1 1 1  -23  -10    6 o   12.977   1.0885   12.977   1.0885  ?   ?       ?      ? 
1 1 1  -23  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9    1 o   35.798   2.3244   31.827   3.9182   39.769   2.5019 -7.942211 4.648899 
1 1 1  -23   -9    2 f   41.780   2.1042   41.413   3.3767   42.147   2.5118 -0.7331276 4.208451 
1 1 1  -23   -9    3 f   27.750   2.2290   26.446   3.4759   29.054   2.7916 -2.608263 4.458089 
1 1 1  -23   -9    4 o   55.798   2.1282   54.586   3.4708   57.010   2.4640 -2.423737 4.256454 
1 1 1  -23   -9    5 o   31.043   1.9256   27.551   2.4946   34.534   2.9340 -6.983053 3.851207 
1 1 1  -23   -9    6 o   29.976   1.7954   29.976   1.7954  ?   ?       ?      ? 
1 1 1  -23   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8    1 o   61.418   2.3379   62.023   3.5621   60.813   3.0289 1.209808 4.675823 
1 1 1  -23   -8    2 o   55.702   2.1827   58.818   3.2483   52.587   2.9163 6.230110 4.365362 
1 1 1  -23   -8    3 o   43.041   2.2581   40.634   3.7401   45.448   2.5316 -4.814651 4.516283 
1 1 1  -23   -8    4 o   69.057   2.6718   65.154   4.4593   72.960   2.9442 -7.805382 5.343581 
1 1 1  -23   -8    5 o   71.788   2.0459   71.744   2.6051   71.833   3.1555 -0.8892822E-01 4.091896 
1 1 1  -23   -8    6 o   36.910   1.8126   35.181   2.3711   38.640   2.7424 -3.459297 3.625281 
1 1 1  -23   -8    7 o   8.3642   1.7786   8.3642   1.7786  ?   ?       ?      ? 
1 1 1  -23   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7    1 o   35.254   2.3376   37.678   3.4919   32.831   3.1089 4.847279 4.675293 
1 1 1  -23   -7    2 o   52.114   1.8619   55.603   2.3691   48.625   2.8730 6.977577 3.723824 
1 1 1  -23   -7    3 o   34.790   2.1392   36.553   3.3471   33.027   2.6648 3.525421 4.278313 
1 1 1  -23   -7    4 o   16.574   2.7110   18.239   3.5412   14.910   4.1057 3.329132 5.421916 
1 1 1  -23   -7    5 o   52.888   1.6968   54.289   2.1532   51.486   2.6230 2.802925 3.393599 
1 1 1  -23   -7    6 o   17.408   2.6983   16.199   3.4210   18.616   4.1737 -2.417379 5.396588 
1 1 1  -23   -7    7 o   33.791   1.6444   32.245   2.2437   35.337   2.4047 -3.092514 3.288879 
1 1 1  -23   -7    8 o   18.202   1.0759   18.202   1.0759  ?   ?       ?      ? 
1 1 1  -23   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6    1 o   35.678   2.4870   36.899   3.4724   34.456   3.5615 2.443020 4.974099 
1 1 1  -23   -6    2 o   37.247   1.8644   38.635   2.6420   35.858   2.6312 2.777283 3.728709 
1 1 1  -23   -6    3 o   17.372   2.9498   21.474   3.5521   13.270   4.7104 8.204216 5.899615 
1 1 1  -23   -6    4 o   20.202   2.9193   19.517   4.7111   20.887   3.4490 -1.369446 5.838686 
1 1 1  -23   -6    5 o   36.963   2.0316   35.249   3.3535   38.677   2.2943 -3.427982 4.063215 
1 1 1  -23   -6    6 o   44.704   2.0656   44.777   2.9260   44.631   2.9165 0.1458893 4.131277 
1 1 1  -23   -6    7 o   47.799   2.1521   47.117   2.6736   48.481   3.3730 -1.364449 4.304106 
1 1 1  -23   -6    8 o   45.263   1.8557   45.263   1.8557  ?   ?       ?      ? 
1 1 1  -23   -6    9 o   16.127   1.0450   16.127   1.0450  ?   ?       ?      ? 
1 1 1  -23   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5    1 o   25.336   3.1304   26.049   4.2848   24.623   4.5649 1.425802 6.260800 
1 1 1  -23   -5    2 o   51.014   2.4824   52.852   3.2903   49.175   3.7180 3.677322 4.964842 
1 1 1  -23   -5    3 o   45.894   2.4663   43.004   4.0138   48.784   2.8670 -5.779598 4.932568 
1 1 1  -23   -5    4 o   29.342   2.3396   27.600   3.8395   31.085   2.6747 -3.484810 4.679285 
1 1 1  -23   -5    5 o   29.612   2.0633   28.869   3.4668   30.356   2.2382 -1.487459 4.126506 
1 1 1  -23   -5    6 o   73.179   3.1274   73.738   4.2008   72.620   4.6343 1.117188 6.254875 
1 1 1  -23   -5    7 o   50.759   2.2020   53.865   3.1242   47.653   3.1039 6.212040 4.403969 
1 1 1  -23   -5    8 o   30.918   1.8068   29.086   1.8890   32.750   3.0807 -3.664442 3.613684 
1 1 1  -23   -5    9 o   13.833   2.5504   13.967   3.0355   13.700   4.0992 0.2670546 5.100760 
1 1 1  -23   -5   10 f   24.550   1.2613   24.550   1.2613  ?   ?       ?      ? 
1 1 1  -23   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4    1 o   13.658   3.8367   13.763   5.5796   13.553   5.2678 0.2103376 7.673465 
1 1 1  -23   -4    2 o   79.317   3.5116   76.708   5.1139   81.925   4.8139 -5.216957 7.023224 
1 1 1  -23   -4    3 o   69.751   3.4343   65.038   4.7846   74.464   4.9279 -9.426552 6.868538 
1 1 1  -23   -4    4 o   64.098   2.5499   65.265   4.1786   62.931   2.9236 2.333271 5.099778 
1 1 1  -23   -4    5 o   51.076   2.1826   52.192   3.5924   49.960   2.4800 2.232288 4.365252 
1 1 1  -23   -4    6 o   42.227   2.2969   42.874   3.7206   41.581   2.6946 1.293812 4.593882 
1 1 1  -23   -4    7 o   61.268   2.9154   63.813   4.5343   58.724   3.6660 5.088703 5.830857 
1 1 1  -23   -4    8 o   18.809   2.5796   18.532   1.9861   19.087   4.7616 -0.5556011 5.159172 
1 1 1  -23   -4    9 o   30.050   1.7683   29.342   1.6264   30.758   3.1404 -1.415903 3.536554 
1 1 1  -23   -4   10 o   35.744   1.5689   35.744   1.5689  ?   ?       ?      ? 
1 1 1  -23   -4   11 o   27.605   1.6621   27.605   1.6621  ?   ?       ?      ? 
1 1 1  -23   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -3    1 o   46.715   2.7396   44.776   4.1045   48.654   3.6296 -3.877934 5.479110 
1 1 1  -23   -3    2 o   23.749   3.6422   25.418   5.3911   22.081   4.8989 3.336622 7.284463 
1 1 1  -23   -3    3 o   59.105   2.5600   62.077   3.4398   56.133   3.7925 5.943504 5.120059 
1 1 1  -23   -3    4 o   59.269   2.6775   60.083   3.6994   58.454   3.8716 1.629692 5.354918 
1 1 1  -23   -3    5 o   42.341   2.2113   41.769   3.5939   42.912   2.5773 -1.143097 4.422558 
1 1 1  -23   -3    6 o   13.684   3.6040   15.039   5.4801   12.330   4.6824 2.708293 7.208062 
1 1 1  -23   -3    7 o   24.120   2.9671   24.682   4.4596   23.558   3.9148 1.123615 5.934103 
1 1 1  -23   -3    8 o   14.668   3.0535   16.036   3.5403   13.301   4.9762 2.735652 6.107066 
1 1 1  -23   -3    9 o   11.415   2.8330   10.632   3.0725   12.199   4.7606 -1.567761 5.665998 
1 1 1  -23   -3   10 o   14.939   2.7993   14.705   2.7354   15.173   4.8850 -0.4684000 5.598695 
1 1 1  -23   -3   11 o   24.986   2.0890   24.986   2.0890  ?   ?       ?      ? 
1 1 1  -23   -3   12 o   39.346   1.9335   39.346   1.9335  ?   ?       ?      ? 
1 1 1  -23   -3   13 o   22.694   1.4136   22.694   1.4136  ?   ?       ?      ? 
1 1 1  -23   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -2    1 o   88.071   3.6403   87.877   4.8531   88.265   5.4271 -0.3873901 7.280544 
1 1 1  -23   -2    2 o   62.012   3.1516   59.010   4.4515   65.015   4.4627 -6.005306 6.303260 
1 1 1  -23   -2    3 o   19.297   3.6962   22.281   5.1913   16.312   5.2628 5.969210 7.392385 
1 1 1  -23   -2    4 o   42.466   2.8397   34.330   4.5703   50.602   3.3718 -16.27216 5.679482 
1 1 1  -23   -2    5 o   28.279   2.8203   26.452   4.7232   30.107   3.0834 -3.655251 5.640548 
1 1 1  -23   -2    6 o   13.563   3.5743   14.517   5.2625   12.609   4.8381 1.907350 7.148507 
1 1 1  -23   -2    7 o   22.922   3.5540   20.668   5.8087   25.177   4.0966 -4.508390 7.107979 
1 1 1  -23   -2    8 o   18.452   2.9713   17.264   2.8739   19.639   5.2013 -2.374523 5.942501 
1 1 1  -23   -2    9 o   10.757   3.0377   8.9073   3.3301   12.606   5.0814 -3.699037 6.075379 
1 1 1  -23   -2   10 o   13.388   2.9480   11.317   3.2220   15.459   4.9377 -4.142089 5.895949 
1 1 1  -23   -2   11 o   11.807   3.2385   11.807   3.2385  ?   ?       ?      ? 
1 1 1  -23   -2   12 o   12.614   3.8233   12.614   3.8233  ?   ?       ?      ? 
1 1 1  -23   -2   13 o   10.424   3.5012   10.424   3.5012  ?   ?       ?      ? 
1 1 1  -23   -2   14 o   25.184   2.0022   25.184   2.0022  ?   ?       ?      ? 
1 1 1  -23   -2   15 o   7.0654   2.4751   7.0654   2.4751  ?   ?       ?      ? 
1 1 1  -23   -2   16 o   9.8600   2.6326   9.8600   2.6326  ?   ?       ?      ? 
1 1 1  -23   -2   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -2   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -2   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -23   -1    1 o   40.759   2.8098   42.611   3.9222   38.906   4.0245 3.705250 5.619639 
1 1 1  -23   -1    2 f   29.669   2.9544   30.501   4.2060   28.836   4.1501 1.664995 5.908808 
1 1 1  -23   -1    3 o   41.261   2.8776   36.125   4.3154   46.397   3.8078 -10.27259 5.755205 
1 1 1  -23   -1    4 o   63.173   2.7652   63.669   4.2311   62.677   3.5613 0.9921379 5.530392 
1 1 1  -23   -1    5 o   11.151   3.3629   12.250   5.0518   10.052   4.4403 2.197980 6.725850 
1 1 1  -23   -1    6 o   35.044   2.3609   33.095   3.8429   36.994   2.7438 -3.899204 4.721879 
1 1 1  -23   -1    7 o   37.132   3.0237   37.054   3.2584   37.210   5.0945 -0.1565971 6.047388 
1 1 1  -23   -1    8 o   16.693   4.3493   18.633   6.3663   14.753   5.9275 3.880648 8.698547 
1 1 1  -23   -1    9 o   21.482   3.0763   18.806   3.6014   24.159   4.9885 -5.352953 6.152616 
1 1 1  -23   -1   10 o   21.271   2.8564   20.756   2.5743   21.787   5.1000 -1.031103 5.712868 
1 1 1  -23   -1   11 o   28.707   2.1865   27.906   2.1537   29.507   3.8059 -1.601034 4.372962 
1 1 1  -23   -1   12 o   6.8642   3.0098   6.8642   3.0098  ?   ?       ?      ? 
1 1 1  -23   -1   13 o   19.784   2.1844   19.784   2.1844  ?   ?       ?      ? 
1 1 1  -23   -1   14 o   41.352   1.9658   41.352   1.9658  ?   ?       ?      ? 
1 1 1  -23   -1   15 o   31.701   1.9404   31.701   1.9404  ?   ?       ?      ? 
1 1 1  -23   -1   16 o   38.859   2.2594   38.859   2.2594  ?   ?       ?      ? 
1 1 1  -23   -1   17 o   15.165   2.9930   15.165   2.9930  ?   ?       ?      ? 
1 1 1  -23   -1   18 o   7.9714   2.5714   7.9714   2.5714  ?   ?       ?      ? 
1 1 1  -23   -1   19 o   3.8660   1.5298   3.8660   1.5298  ?   ?       ?      ? 
1 1 1  -23    0    1 o   32.745   2.9494   34.686   4.0365   30.804   4.3014 3.882261 5.898754 
1 1 1  -23    0    2 o   43.807   2.6573   42.653   3.8542   44.961   3.6593 -2.308491 5.314687 
1 1 1  -23    0    3 o   34.610   3.0281   31.129   4.9680   38.091   3.4636 -6.961992 6.056235 
1 1 1  -23    0    4 o   16.558   4.0428   18.580   6.1172   14.537   5.2874 4.042328 8.085640 
1 1 1  -23    0    5 o   39.980   2.5723   41.868   3.7343   38.093   3.5385 3.775097 5.144502 
1 1 1  -23    0    6 o   38.926   2.5965   38.808   3.9408   39.045   3.3818 -0.2361832 5.192989 
1 1 1  -23    0    7 o   15.524   4.0355   12.809   5.2007   18.240   6.1720 -5.430762 8.071033 
1 1 1  -23    0    8 o   14.976   4.3259   14.879   6.1099   15.074   6.1255 -0.1950922 8.651705 
1 1 1  -23    0    9 o   9.6057   3.0840   9.0297   3.9177   10.182   4.7639 -1.152015 6.167904 
1 1 1  -23    0   10 o   38.159   2.1111   36.055   1.9960   40.263   3.7206 -4.208214 4.222187 
1 1 1  -23    0   11 o   28.770   2.0986   30.069   2.1684   27.471   3.5938 2.598661 4.197263 
1 1 1  -23    0   12 o   15.226   3.5205   15.226   3.5205  ?   ?       ?      ? 
1 1 1  -23    0   13 f   19.139   3.1360   19.139   3.1360  ?   ?       ?      ? 
1 1 1  -23    0   14 o   29.511   2.2586   29.511   2.2586  ?   ?       ?      ? 
1 1 1  -23    0   15 o   12.159   3.6900   12.159   3.6900  ?   ?       ?      ? 
1 1 1  -23    0   16 o   9.0865   3.6321   9.0865   3.6321  ?   ?       ?      ? 
1 1 1  -23    0   17 o   11.642   3.5822   11.642   3.5822  ?   ?       ?      ? 
1 1 1  -23    0   18 o   10.374   3.5988   10.374   3.5988  ?   ?       ?      ? 
1 1 1  -23    1    1 o   30.532   3.5704   23.869   6.0104   37.194   3.8558 -13.32460 7.140834 
1 1 1  -23    1    2 o   13.065   3.9714   13.843   5.9335   12.287   5.2802 1.556200 7.942759 
1 1 1  -23    1    3 o   16.595   4.0170   14.704   5.6490   18.486   5.7126 -3.782679 8.033984 
1 1 1  -23    1    4 o   15.227   3.8383   13.155   5.4377   17.298   5.4187 -4.142827 7.676658 
1 1 1  -23    1    5 o   14.630   3.8430   15.250   5.6489   14.010   5.2120 1.240766 7.686021 
1 1 1  -23    1    6 o   15.817   3.8065   16.572   5.6897   15.062   5.0582 1.509658 7.613045 
1 1 1  -23    1    7 o   16.922   4.2246   17.684   5.7720   16.160   6.1703 1.523670 8.449198 
1 1 1  -23    1    8 o   23.022   4.8304   22.535   7.6114   23.508   5.9496 -0.9736061 9.660804 
1 1 1  -23    1    9 o   33.300   2.7274   31.379   2.2870   35.220   4.9523 -3.840923 5.454883 
1 1 1  -23    1   10 o   15.834   3.4163   19.432   4.7034   12.236   4.9560 7.195332 6.832585 
1 1 1  -23    1   11 o   32.282   2.2173   33.346   2.9494   31.218   3.3115 2.128477 4.434578 
1 1 1  -23    1   12 o   16.733   3.0412   20.113   3.0080   13.352   5.2864 6.761188 6.082305 
1 1 1  -23    1   13 o   12.877   4.0182   12.877   4.0182  ?   ?       ?      ? 
1 1 1  -23    1   14 o   22.133   2.8426   22.133   2.8426  ?   ?       ?      ? 
1 1 1  -23    1   15 o   8.7671   3.7313   8.7671   3.7313  ?   ?       ?      ? 
1 1 1  -23    1   16 o   21.253   2.9885   21.253   2.9885  ?   ?       ?      ? 
1 1 1  -23    1   17 o   22.674   2.6585   22.674   2.6585  ?   ?       ?      ? 
1 1 1  -23    1   18 o   9.3000   3.7628   9.3000   3.7628  ?   ?       ?      ? 
1 1 1  -23    2    1 o   47.094   3.0123   43.990   4.5770   50.199   3.9175 -6.209843 6.024612 
1 1 1  -23    2    2 o   31.912   3.3656   28.112   5.4350   35.712   3.9711 -7.599669 6.731184 
1 1 1  -23    2    3 o   15.192   3.7392   11.049   4.8674   19.335   5.6777 -8.286539 7.478459 
1 1 1  -23    2    4 f   22.459   4.1371   22.667   6.3020   22.250   5.3616 0.4167023 8.274178 
1 1 1  -23    2    5 o   22.325   4.0026   26.312   5.4520   18.337   5.8617 7.975594 8.005246 
1 1 1  -23    2    6 o   13.568   3.7527   17.269   6.0695   9.8674   4.4151 7.401287 7.505473 
1 1 1  -23    2    7 o   15.317   4.2724   14.985   5.7932   15.649   6.2811 -0.6636696 8.544842 
1 1 1  -23    2    8 o   18.763   4.8938   21.570   7.5543   15.956   6.2234 5.613671 9.787641 
1 1 1  -23    2    9 o   34.689   2.8382   35.551   3.1964   33.827   4.6910 1.723557 5.676501 
1 1 1  -23    2   10 o   11.283   3.2366   11.672   4.0795   10.895   5.0258 0.7771120 6.473110 
1 1 1  -23    2   11 o   32.556   2.2465   33.273   2.5071   31.838   3.7285 1.435173 4.492997 
1 1 1  -23    2   12 o   17.577   3.4740   13.479   4.2787   21.676   5.4743 -8.196737 6.948031 
1 1 1  -23    2   13 o   33.704   2.4402   33.704   2.4402  ?   ?       ?      ? 
1 1 1  -23    2   14 o   24.716   2.7888   24.716   2.7888  ?   ?       ?      ? 
1 1 1  -23    2   15 o   21.731   3.1601   21.731   3.1601  ?   ?       ?      ? 
1 1 1  -23    2   16 o   11.168   4.2286   11.168   4.2286  ?   ?       ?      ? 
1 1 1  -23    2   17 o   16.159   5.2608   16.159   5.2608  ?   ?       ?      ? 
1 1 1  -23    3    1 o   57.107   3.2436   49.558   4.6796   64.656   4.4927 -15.09836 6.487104 
1 1 1  -23    3    2 o   23.744   4.0813   19.888   6.4402   27.601   5.0152 -7.713221 8.162606 
1 1 1  -23    3    3 o   24.864   4.0827   24.691   6.2352   25.037   5.2723 -0.3455753 8.165434 
1 1 1  -23    3    4 o   30.040   3.5075   27.529   5.6761   32.551   4.1221 -5.022141 7.015006 
1 1 1  -23    3    5 o   12.492   3.7711   14.925   6.0035   10.059   4.5656 4.866090 7.542296 
1 1 1  -23    3    6 o   17.788   4.0420   20.016   6.2032   15.561   5.1838 4.454876 8.084059 
1 1 1  -23    3    7 o   12.866   3.7034   12.843   5.5200   12.890   4.9386 -0.4653263E-01 7.406758 
1 1 1  -23    3    8 o   25.244   5.0110   23.968   7.9846   26.520   6.0569 -2.551199 10.02197 
1 1 1  -23    3    9 o   25.627   3.5103   27.790   2.5557   23.465   6.5389 4.324862 7.020636 
1 1 1  -23    3   10 f   14.460   3.3013   16.094   3.8896   12.827   5.3352 3.266459 6.602537 
1 1 1  -23    3   11 o   19.459   3.0978   23.634   2.8235   15.285   5.5149 8.349817 6.195676 
1 1 1  -23    3   12 o   24.698   2.7661   24.434   3.1080   24.962   4.5765 -0.5278206 5.532120 
1 1 1  -23    3   13 o   26.679   2.8061   30.138   2.5739   23.221   4.9872 6.916899 5.612286 
1 1 1  -23    3   14 o   25.212   2.9822   25.212   2.9822  ?   ?       ?      ? 
1 1 1  -23    3   15 o   36.231   2.3760   36.231   2.3760  ?   ?       ?      ? 
1 1 1  -23    3   16 o   34.343   2.5232   34.343   2.5232  ?   ?       ?      ? 
1 1 1  -23    3   17 o   27.196   3.1865   27.196   3.1865  ?   ?       ?      ? 
1 1 1  -23    4    1 o   29.306   3.9690   28.890   6.2277   29.722   4.9220 -0.8323326 7.937903 
1 1 1  -23    4    2 o   21.099   4.3802   20.575   6.4783   21.623   5.8973 -1.048428 8.760499 
1 1 1  -23    4    3 o   30.047   3.8965   28.208   6.4921   31.887   4.3109 -3.678713 7.792982 
1 1 1  -23    4    4 o   14.884   4.1810   17.130   6.4115   12.638   5.3680 4.492743 8.361975 
1 1 1  -23    4    5 o   34.294   3.2123   29.579   5.5713   39.009   3.1992 -9.430006 6.424514 
1 1 1  -23    4    6 o   21.649   3.9057   24.272   5.8745   19.027   5.1485 5.245510 7.811343 
1 1 1  -23    4    7 o   14.508   3.9544   16.768   6.1671   12.249   4.9514 4.518741 7.908803 
1 1 1  -23    4    8 o   20.522   5.1609   19.185   7.5786   21.860   7.0074 -2.674095 10.32176 
1 1 1  -23    4    9 o   14.341   3.8330   12.927   4.2500   15.754   6.3801 -2.826402 7.666065 
1 1 1  -23    4   10 o   22.723   3.1630   21.234   3.2482   24.213   5.4283 -2.979540 6.325907 
1 1 1  -23    4   11 o   27.124   2.6411   26.273   2.7755   27.975   4.4942 -1.702349 5.282167 
1 1 1  -23    4   12 o   39.512   2.4068   42.772   2.3385   36.251   4.2074 6.520638 4.813551 
1 1 1  -23    4   13 o   15.469   3.4992   14.817   4.2292   16.122   5.5759 -1.304484 6.998332 
1 1 1  -23    4   14 o   30.471   3.6804   30.471   3.6804  ?   ?       ?      ? 
1 1 1  -23    4   15 o   16.131   4.3263   16.131   4.3263  ?   ?       ?      ? 
1 1 1  -23    4   16 f   13.320   4.5005   13.320   4.5005  ?   ?       ?      ? 
1 1 1  -23    5    1 o   34.289   3.5955   32.759   6.2392   35.819   3.5755 -3.059681 7.191054 
1 1 1  -23    5    2 o   25.213   4.3446   26.369   6.4576   24.056   5.8140 2.312639 8.689239 
1 1 1  -23    5    3 o   15.737   4.2561   16.379   6.1464   15.096   5.8890 1.283274 8.512242 
1 1 1  -23    5    4 o   19.063   4.4658   21.289   6.7877   16.837   5.8051 4.451963 8.931507 
1 1 1  -23    5    5 o   14.179   4.0748   16.369   6.3843   11.989   5.0654 4.379343 8.149692 
1 1 1  -23    5    6 o   40.532   2.7425   41.045   4.2177   40.019   3.5066 1.026512 5.485028 
1 1 1  -23    5    7 o   17.422   4.2446   16.802   6.0850   18.042   5.9194 -1.240427 8.489189 
1 1 1  -23    5    8 o   29.267   4.6417   34.335   4.6807   24.198   8.0170 10.13643 9.283391 
1 1 1  -23    5    9 o   36.276   3.2410   36.909   2.6259   35.643   5.9264 1.266308 6.482087 
1 1 1  -23    5   10 o   18.666   3.5596   21.244   3.8780   16.088   5.9704 5.156277 7.119274 
1 1 1  -23    5   11 o   39.562   3.0081   41.873   2.3892   37.251   5.5215 4.621902 6.016240 
1 1 1  -23    5   12 o   17.906   3.5152   18.903   3.9685   16.908   5.8033 1.994631 7.030426 
1 1 1  -23    5   13 o   15.487   3.6461   13.481   4.3455   17.493   5.8560 -4.011372 7.292198 
1 1 1  -23    5   14 o   16.857   4.5024   16.857   4.5024  ?   ?       ?      ? 
1 1 1  -23    5   15 o   17.609   4.4087   17.609   4.4087  ?   ?       ?      ? 
1 1 1  -23    6    1 o   18.474   4.4745   15.821   6.4644   21.126   6.1883 -5.304626 8.948920 
1 1 1  -23    6    2 o   13.048   4.0346   13.307   5.8394   12.789   5.5688 0.5175591 8.069105 
1 1 1  -23    6    3 o   24.109   4.3738   23.168   6.6783   25.050   5.6499 -1.882414 8.747685 
1 1 1  -23    6    4 o   14.644   4.1217   13.715   5.9831   15.574   5.6705 -1.858849 8.243324 
1 1 1  -23    6    5 o   12.814   3.8250   11.417   5.3513   14.211   5.4669 -2.794575 7.650084 
1 1 1  -23    6    6 o   18.467   4.2620   21.712   6.4986   15.222   5.5162 6.490030 8.524042 
1 1 1  -23    6    7 o   19.236   4.2296   20.880   6.4808   17.592   5.4367 3.287497 8.459247 
1 1 1  -23    6    8 o   19.538   5.1782   22.786   7.8509   16.290   6.7540 6.496096 10.35632 
1 1 1  -23    6    9 o   33.033   3.7631   36.191   2.6570   29.875   7.0415 6.315905 7.526127 
1 1 1  -23    6   10 o   13.007   3.5536   14.041   4.7001   11.972   5.3311 2.069528 7.107170 
1 1 1  -23    6   11 o   24.367   3.6998   28.345   4.1054   20.389   6.1562 7.956123 7.399554 
1 1 1  -23    6   12 o   37.803   2.9821   41.235   2.6927   34.372   5.3218 6.863186 5.964198 
1 1 1  -23    6   13 o   17.040   3.7116   16.505   4.4822   17.575   5.9172 -1.069691 7.423172 
1 1 1  -23    6   14 o   11.998   3.4169   12.862   4.5939   11.133   5.0593 1.729506 6.833764 
1 1 1  -23    7    1 f   14.913   4.4839   15.594   6.3688   14.231   6.3134 1.362432 8.967779 
1 1 1  -23    7    2 o   13.778   4.1264   11.942   5.5055   15.613   6.1480 -3.670951 8.252793 
1 1 1  -23    7    3 o   28.110   4.1469   25.559   6.8553   30.660   4.6681 -5.100988 8.293708 
1 1 1  -23    7    4 o   14.574   4.2613   16.016   6.5446   13.133   5.4592 2.883370 8.522643 
1 1 1  -23    7    5 o   21.655   4.3475   26.509   6.4874   16.800   5.7895 9.709362 8.695091 
1 1 1  -23    7    6 o   13.633   3.9875   12.455   5.6791   14.811   5.5989 -2.355898 7.974938 
1 1 1  -23    7    7 o   15.601   4.5937   16.391   6.4677   14.811   6.5250 1.580188 9.187374 
1 1 1  -23    7    8 o   30.253   5.2385   30.253   7.9486   30.253   6.8256 -0.7781982E-03 10.47708 
1 1 1  -23    7    9 o   33.463   3.7716   35.118   3.1381   31.807   6.8596 3.310621 7.543295 
1 1 1  -23    7   10 o   16.943   3.8509   17.631   4.5697   16.254   6.1995 1.377121 7.701709 
1 1 1  -23    7   11 o   16.583   3.8028   17.234   4.4907   15.933   6.1383 1.301698 7.605605 
1 1 1  -23    7   12 o   12.289   3.5872   10.876   4.3553   13.702   5.7011 -2.826100 7.174333 
1 1 1  -23    8    1 o   12.562   4.0567   11.946   5.3966   13.179   6.0585 -1.233037 8.113461 
1 1 1  -23    8    2 o   18.359   4.8017   21.179   6.9380   15.538   6.6401 5.640286 9.603496 
1 1 1  -23    8    3 o   13.938   4.3950   13.744   6.0634   14.131   6.3639 -0.3869410 8.790006 
1 1 1  -23    8    4 o   19.859   4.5757   23.106   7.0163   16.612   5.8752 6.493328 9.151312 
1 1 1  -23    8    5 o   19.249   4.3933   16.726   6.6908   21.771   5.6956 -5.045193 8.786695 
1 1 1  -23    8    6 o   12.282   3.7994   10.984   5.2617   13.580   5.4822 -2.595820 7.598724 
1 1 1  -23    8    7 o   23.080   4.7922   27.861   6.1727   18.299   7.3319 9.562492 9.584346 
1 1 1  -23    8    8 o   31.386   4.1304   34.934   2.8044   27.837   7.7703 7.096828 8.260871 
1 1 1  -23    8    9 o   12.958   4.1285   11.324   5.1128   14.592   6.4837 -3.268377 8.257067 
1 1 1  -23    8   10 o   13.985   3.8333   13.668   4.7937   14.302   5.9831 -0.6342325 7.666623 
1 1 1  -23    9    1 o   16.486   4.7709   16.356   6.5575   16.616   6.9316 -0.2607193 9.541868 
1 1 1  -23    9    2 o   14.528   4.5213   14.449   6.2683   14.606   6.5174 -0.1565504 9.042557 
1 1 1  -23    9    3 o   16.141   4.8074   15.529   6.5720   16.754   7.0182 -1.224687 9.614886 
1 1 1  -23    9    4 o   17.673   4.8029   20.671   7.0601   14.675   6.5136 5.996540 9.605800 
1 1 1  -23    9    5 o   15.575   4.6591   17.106   6.8460   14.043   6.3215 3.063041 9.318186 
1 1 1  -23    9    6 o   17.194   4.9993   16.583   7.3317   17.805   6.7984 -1.221729 9.998569 
1 1 1  -22  -28    1 o   25.867   5.7592  ?   ?    25.867   5.7592      ?      ? 
1 1 1  -22  -28    2 o   20.522   5.1451  ?   ?    20.522   5.1451      ?      ? 
1 1 1  -22  -27    1 o   16.088   5.2750  ?   ?    16.088   5.2750      ?      ? 
1 1 1  -22  -27    2 f   13.683   5.1057  ?   ?    13.683   5.1057      ?      ? 
1 1 1  -22  -27    3 o   16.522   5.1862  ?   ?    16.522   5.1862      ?      ? 
1 1 1  -22  -27    4 o   14.077   4.9131  ?   ?    14.077   4.9131      ?      ? 
1 1 1  -22  -26    1 o   19.177   5.1098  ?   ?    19.177   5.1098      ?      ? 
1 1 1  -22  -26    2 o   22.784   4.7249  ?   ?    22.784   4.7249      ?      ? 
1 1 1  -22  -26    3 o   11.669   4.8042  ?   ?    11.669   4.8042      ?      ? 
1 1 1  -22  -26    4 o   12.643   4.8688  ?   ?    12.643   4.8688      ?      ? 
1 1 1  -22  -26    5 o   16.021   5.5914  ?   ?    16.021   5.5914      ?      ? 
1 1 1  -22  -26    6 o   11.489   4.6117  ?   ?    11.489   4.6117      ?      ? 
1 1 1  -22  -25    1 o   9.1009   4.1886  ?   ?    9.1009   4.1886      ?      ? 
1 1 1  -22  -25    2 o   20.329   4.6226  ?   ?    20.329   4.6226      ?      ? 
1 1 1  -22  -25    3 o   32.101   3.5354  ?   ?    32.101   3.5354      ?      ? 
1 1 1  -22  -25    4 o   21.455   4.2654  ?   ?    21.455   4.2654      ?      ? 
1 1 1  -22  -25    5 o   19.044   4.3945  ?   ?    19.044   4.3945      ?      ? 
1 1 1  -22  -25    6 f   16.932   5.3486  ?   ?    16.932   5.3486      ?      ? 
1 1 1  -22  -25    7 o   15.618   5.0329  ?   ?    15.618   5.0329      ?      ? 
1 1 1  -22  -25    8 o   13.197   4.8842  ?   ?    13.197   4.8842      ?      ? 
1 1 1  -22  -24    1 o   15.828   4.9549  ?   ?    15.828   4.9549      ?      ? 
1 1 1  -22  -24    2 o   22.743   5.1768  ?   ?    22.743   5.1768      ?      ? 
1 1 1  -22  -24    3 o   24.465   3.9326  ?   ?    24.465   3.9326      ?      ? 
1 1 1  -22  -24    4 o   27.056   3.6145  ?   ?    27.056   3.6145      ?      ? 
1 1 1  -22  -24    5 o   19.592   4.0414  ?   ?    19.592   4.0414      ?      ? 
1 1 1  -22  -24    6 o   23.378   3.6787  ?   ?    23.378   3.6787      ?      ? 
1 1 1  -22  -24    7 o   12.640   4.5081  ?   ?    12.640   4.5081      ?      ? 
1 1 1  -22  -24    8 o   12.855   4.6446  ?   ?    12.855   4.6446      ?      ? 
1 1 1  -22  -24    9 o   15.582   5.7546  ?   ?    15.582   5.7546      ?      ? 
1 1 1  -22  -23    1 o   18.651   4.7569  ?   ?    18.651   4.7569      ?      ? 
1 1 1  -22  -23    2 o   13.754   4.7506  ?   ?    13.754   4.7506      ?      ? 
1 1 1  -22  -23    3 o   19.198   4.4757  ?   ?    19.198   4.4757      ?      ? 
1 1 1  -22  -23    4 o   41.923   2.7791  ?   ?    41.923   2.7791      ?      ? 
1 1 1  -22  -23    5 o   40.832   2.8038  ?   ?    40.832   2.8038      ?      ? 
1 1 1  -22  -23    6 o   30.823   2.6076  ?   ?    30.823   2.6076      ?      ? 
1 1 1  -22  -23    7 o   9.4159   4.0454  ?   ?    9.4159   4.0454      ?      ? 
1 1 1  -22  -23    8 o   18.510   4.3263  ?   ?    18.510   4.3263      ?      ? 
1 1 1  -22  -23    9 o   13.460   4.6915  ?   ?    13.460   4.6915      ?      ? 
1 1 1  -22  -23   10 o   10.693   4.8576  ?   ?    10.693   4.8576      ?      ? 
1 1 1  -22  -23   11 o   8.4311   3.8290  ?   ?    8.4311   3.8290      ?      ? 
1 1 1  -22  -22    1 f   29.477   4.7073  ?   ?    29.477   4.7073      ?      ? 
1 1 1  -22  -22    2 o   25.355   4.2009  ?   ?    25.355   4.2009      ?      ? 
1 1 1  -22  -22    3 o   17.448   5.8901  ?   ?    17.448   5.8901      ?      ? 
1 1 1  -22  -22    4 f   45.232   3.6882  ?   ?    45.232   3.6882      ?      ? 
1 1 1  -22  -22    5 o   17.368   4.9978  ?   ?    17.368   4.9978      ?      ? 
1 1 1  -22  -22    6 o   20.724   5.2026  ?   ?    20.724   5.2026      ?      ? 
1 1 1  -22  -22    7 o   11.648   4.8295  ?   ?    11.648   4.8295      ?      ? 
1 1 1  -22  -22    8 o   12.948   5.0467  ?   ?    12.948   5.0467      ?      ? 
1 1 1  -22  -22    9 o   12.942   4.5430  ?   ?    12.942   4.5430      ?      ? 
1 1 1  -22  -22   10 o   13.507   4.4616  ?   ?    13.507   4.4616      ?      ? 
1 1 1  -22  -22   11 o   9.6159   4.0566  ?   ?    9.6159   4.0566      ?      ? 
1 1 1  -22  -22   12 o   10.901   3.8748  ?   ?    10.901   3.8748      ?      ? 
1 1 1  -22  -21    1 o   11.289   4.1940  ?   ?    11.289   4.1940      ?      ? 
1 1 1  -22  -21    2 o   15.330   4.8224  ?   ?    15.330   4.8224      ?      ? 
1 1 1  -22  -21    3 o   15.745   4.6583  ?   ?    15.745   4.6583      ?      ? 
1 1 1  -22  -21    4 o   19.831   4.7033  ?   ?    19.831   4.7033      ?      ? 
1 1 1  -22  -21    5 o   55.712   2.9135  ?   ?    55.712   2.9135      ?      ? 
1 1 1  -22  -21    6 o   36.231   2.7586  ?   ?    36.231   2.7586      ?      ? 
1 1 1  -22  -21    7 f   15.529   4.3631  ?   ?    15.529   4.3631      ?      ? 
1 1 1  -22  -21    8 o   14.071   4.3455  ?   ?    14.071   4.3455      ?      ? 
1 1 1  -22  -21    9 o   11.890   4.3655  ?   ?    11.890   4.3655      ?      ? 
1 1 1  -22  -21   10 o   10.256   4.2668  ?   ?    10.256   4.2668      ?      ? 
1 1 1  -22  -21   11 o   14.602   3.8084  ?   ?    14.602   3.8084      ?      ? 
1 1 1  -22  -21   12 o   19.862   3.3024  ?   ?    19.862   3.3024      ?      ? 
1 1 1  -22  -21   13 o   9.8190   3.3330  ?   ?    9.8190   3.3330      ?      ? 
1 1 1  -22  -20    1 o   22.539   2.2618   22.772   3.5535   22.305   2.7992 0.4670296 4.523581 
1 1 1  -22  -20    2 o   18.925   3.8713  ?   ?    18.925   3.8713      ?      ? 
1 1 1  -22  -20    3 o   28.045   2.6646  ?   ?    28.045   2.6646      ?      ? 
1 1 1  -22  -20    4 o   34.001   2.6808  ?   ?    34.001   2.6808      ?      ? 
1 1 1  -22  -20    5 o   33.611   3.4209  ?   ?    33.611   3.4209      ?      ? 
1 1 1  -22  -20    6 o   24.129   2.8643  ?   ?    24.129   2.8643      ?      ? 
1 1 1  -22  -20    7 o   27.341   3.3367  ?   ?    27.341   3.3367      ?      ? 
1 1 1  -22  -20    8 o   10.748   4.0730  ?   ?    10.748   4.0730      ?      ? 
1 1 1  -22  -20    9 o   26.451   2.4035  ?   ?    26.451   2.4035      ?      ? 
1 1 1  -22  -20   10 o   13.981   3.9584  ?   ?    13.981   3.9584      ?      ? 
1 1 1  -22  -20   11 f   8.4738   3.3085  ?   ?    8.4738   3.3085      ?      ? 
1 1 1  -22  -20   12 o   7.9841   3.4396  ?   ?    7.9841   3.4396      ?      ? 
1 1 1  -22  -20   13 o   6.0032   2.6458  ?   ?    6.0032   2.6458      ?      ? 
1 1 1  -22  -20   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -19    1 o   42.224   1.6888   41.105   2.7267   43.343   1.9931 -2.238747 3.377522 
1 1 1  -22  -19    2 o   19.065   2.5859  ?   ?    19.065   2.5859      ?      ? 
1 1 1  -22  -19    3 o   21.106   2.8648  ?   ?    21.106   2.8648      ?      ? 
1 1 1  -22  -19    4 o   15.800   5.0223  ?   ?    15.800   5.0223      ?      ? 
1 1 1  -22  -19    5 o   14.867   3.8769  ?   ?    14.867   3.8769      ?      ? 
1 1 1  -22  -19    6 o   9.1297   3.7385  ?   ?    9.1297   3.7385      ?      ? 
1 1 1  -22  -19    7 o   20.429   2.8613  ?   ?    20.429   2.8613      ?      ? 
1 1 1  -22  -19    8 o   39.331   2.7457  ?   ?    39.331   2.7457      ?      ? 
1 1 1  -22  -19    9 o   44.063   2.3840  ?   ?    44.063   2.3840      ?      ? 
1 1 1  -22  -19   10 o   16.360   2.2487  ?   ?    16.360   2.2487      ?      ? 
1 1 1  -22  -19   11 o   6.3402   2.3511  ?   ?    6.3402   2.3511      ?      ? 
1 1 1  -22  -19   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -19   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -19   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -19   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -18    1 o   35.517   1.5326   33.220   2.2038   37.813   2.1303 -4.592941 3.065128 
1 1 1  -22  -18    2 o   8.9792   2.5808   9.5912   3.8687   8.3672   3.4170 1.223998 5.161681 
1 1 1  -22  -18    3 o   18.731   2.9238  ?   ?    18.731   2.9238      ?      ? 
1 1 1  -22  -18    4 o   18.077   2.8798  ?   ?    18.077   2.8798      ?      ? 
1 1 1  -22  -18    5 o   30.062   2.4799  ?   ?    30.062   2.4799      ?      ? 
1 1 1  -22  -18    6 o   29.564   2.0519  ?   ?    29.564   2.0519      ?      ? 
1 1 1  -22  -18    7 o   13.241   2.9194  ?   ?    13.241   2.9194      ?      ? 
1 1 1  -22  -18    8 o   11.479   3.9665  ?   ?    11.479   3.9665      ?      ? 
1 1 1  -22  -18    9 o   7.7501   2.9957  ?   ?    7.7501   2.9957      ?      ? 
1 1 1  -22  -18   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -18   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -18   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -18   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -18   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -18   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -18   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17    1 f   32.156   1.5832   30.535   2.7226   33.777   1.6165 -3.241741 3.166380 
1 1 1  -22  -17    2 o   38.848   1.6063   34.342   2.6193   43.354   1.8602 -9.011681 3.212651 
1 1 1  -22  -17    3 o   47.486   1.8105  ?   ?    47.486   1.8105      ?      ? 
1 1 1  -22  -17    4 o   23.450   2.1852  ?   ?    23.450   2.1852      ?      ? 
1 1 1  -22  -17    5 o   9.9705   3.4541  ?   ?    9.9705   3.4541      ?      ? 
1 1 1  -22  -17    6 o   14.110   2.9550  ?   ?    14.110   2.9550      ?      ? 
1 1 1  -22  -17    7 o   12.421   2.6775  ?   ?    12.421   2.6775      ?      ? 
1 1 1  -22  -17    8 o   5.6617   2.3148  ?   ?    5.6617   2.3148      ?      ? 
1 1 1  -22  -17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -17   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16    1 o   58.119   2.1736   52.057   3.8739   64.181   1.9726 -12.12439 4.347205 
1 1 1  -22  -16    2 o   50.616   1.8205   46.507   3.1414   54.724   1.8410 -8.217049 3.641098 
1 1 1  -22  -16    3 o   40.525   1.5298   38.085   2.5788   42.965   1.6466 -4.879242 3.059688 
1 1 1  -22  -16    4 o   8.9396   3.4839  ?   ?    8.9396   3.4839      ?      ? 
1 1 1  -22  -16    5 o   42.855   2.4640  ?   ?    42.855   2.4640      ?      ? 
1 1 1  -22  -16    6 o   11.421   2.8244  ?   ?    11.421   2.8244      ?      ? 
1 1 1  -22  -16    7 o   13.692   1.8268  ?   ?    13.692   1.8268      ?      ? 
1 1 1  -22  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -16   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15    1 o   53.973   1.8561   56.876   2.4538   51.069   2.7854 5.807598 3.712113 
1 1 1  -22  -15    2 o   20.684   1.6062   22.676   2.3308   18.692   2.2107 3.983702 3.212418 
1 1 1  -22  -15    3 o   40.742   1.4999   43.276   2.4525   38.208   1.7276 5.068607 2.999874 
1 1 1  -22  -15    4 o   48.257   2.2228  ?   ?    48.257   2.2228      ?      ? 
1 1 1  -22  -15    5 o   26.421   2.2520  ?   ?    26.421   2.2520      ?      ? 
1 1 1  -22  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -15   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14    1 o   33.109   2.1324   28.057   3.3838   38.160   2.5958 -10.10338 4.264772 
1 1 1  -22  -14    2 o   44.026   2.1208   39.760   3.1485   48.292   2.8421 -8.531876 4.241546 
1 1 1  -22  -14    3 o   17.302   1.6749   17.060   2.7521   17.544   1.9097 -0.4845428 3.349767 
1 1 1  -22  -14    4 o   28.546   1.0034   29.903   1.5150   27.190   1.3162 2.712837 2.006894 
1 1 1  -22  -14    5 o   43.324   3.1814  ?   ?    43.324   3.1814      ?      ? 
1 1 1  -22  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -14   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13    1 o   47.438   2.0227   49.907   2.9765   44.969   2.7397 4.938354 4.045423 
1 1 1  -22  -13    2 o   11.825   2.7223   11.118   3.9678   12.533   3.7282 -1.415488 5.444549 
1 1 1  -22  -13    3 o   58.406   2.2280   58.101   3.4327   58.712   2.8412 -0.6101799 4.456015 
1 1 1  -22  -13    4 o   35.290   1.3142   31.496   2.3175   39.083   1.2400 -7.587641 2.628443 
1 1 1  -22  -13    5 o   13.025   2.7345  ?   ?    13.025   2.7345      ?      ? 
1 1 1  -22  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -13   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12    1 o   26.964   2.3757   25.946   3.6462   27.981   3.0466 -2.035112 4.751497 
1 1 1  -22  -12    2 o   75.885   2.2111   77.887   2.8913   73.884   3.3460 4.003006 4.422157 
1 1 1  -22  -12    3 o   24.465   1.9084   23.614   2.8729   25.316   2.5127 -1.702312 3.816727 
1 1 1  -22  -12    4 o   58.282   1.8417   62.426   2.4145   54.138   2.7817 8.287449 3.683421 
1 1 1  -22  -12    5 o   48.047   1.9093   48.047   1.9093  ?   ?       ?      ? 
1 1 1  -22  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -12   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11    1 o   55.069   2.2340   55.057   3.4947   55.080   2.7837 -0.2235794E-01 4.467908 
1 1 1  -22  -11    2 o   42.665   1.9681   36.000   3.2060   49.329   2.2837 -13.32870 3.936193 
1 1 1  -22  -11    3 o   40.913   1.9391   32.232   3.2409   49.594   2.1300 -17.36267 3.878187 
1 1 1  -22  -11    4 o   48.397   2.0012   40.489   3.2245   56.305   2.3712 -15.81594 4.002436 
1 1 1  -22  -11    5 o   62.976   2.5793   62.976   2.5793  ?   ?       ?      ? 
1 1 1  -22  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10    1 o   50.098   2.2024   51.990   3.2881   48.206   2.9310 3.784100 4.404793 
1 1 1  -22  -10    2 o   31.268   2.0419   26.646   3.3788   35.890   2.2940 -9.244349 4.083898 
1 1 1  -22  -10    3 o   46.465   1.7901   38.441   2.3621   54.489   2.6904 -16.04823 3.580158 
1 1 1  -22  -10    4 o   49.864   1.8991   52.005   2.7973   47.724   2.5692 4.280815 3.798132 
1 1 1  -22  -10    5 o  108.228   2.9790  112.659   3.8279  103.797   4.5656 8.862160 5.958014 
1 1 1  -22  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22  -10   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9    1 o   23.915   2.7639   23.013   4.5442   24.816   3.1477 -1.802990 5.527897 
1 1 1  -22   -9    2 o   67.210   2.5812   62.771   4.0778   71.650   3.1659 -8.879177 5.162453 
1 1 1  -22   -9    3 o   94.173   2.9225   97.899   3.2958   90.447   4.8271 7.451683 5.844996 
1 1 1  -22   -9    4 o   9.6362   2.5917   8.6109   3.5640   10.661   3.7637 -2.050513 5.183373 
1 1 1  -22   -9    5 o   58.662   2.0798   56.825   3.3015   60.499   2.5302 -3.674606 4.159526 
1 1 1  -22   -9    6 o   27.096   1.1400   27.096   1.1400  ?   ?       ?      ? 
1 1 1  -22   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8    1 o   15.140   3.4229   14.946   5.0216   15.334   4.6527 -0.3878450 6.845751 
1 1 1  -22   -8    2 o   54.759   2.2928   58.517   3.4071   51.001   3.0692 7.516235 4.585668 
1 1 1  -22   -8    3 o   33.110   2.0090   36.455   2.7117   29.764   2.9649 6.691507 4.017975 
1 1 1  -22   -8    4 o   14.908   2.3472   18.156   2.5710   11.660   3.9278 6.496512 4.694427 
1 1 1  -22   -8    5 o   27.962   1.6424   25.530   2.5830   30.393   2.0294 -4.863066 3.284861 
1 1 1  -22   -8    6 o   42.200   1.5683   37.729   2.3890   46.671   2.0324 -8.941273 3.136572 
1 1 1  -22   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -8   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7    1 o   48.074   2.3254   43.641   3.6012   52.506   2.9430 -8.865311 4.650835 
1 1 1  -22   -7    2 o   9.8980   3.0295   11.411   4.6763   8.3852   3.8528 3.025698 6.058999 
1 1 1  -22   -7    3 o   59.623   2.2017   60.883   3.2375   58.364   2.9845 2.518700 4.403302 
1 1 1  -22   -7    4 o   37.688   1.8382   35.977   2.8833   39.400   2.2809 -3.423771 3.676389 
1 1 1  -22   -7    5 o   40.223   1.7119   37.427   2.6779   43.019   2.1334 -5.591877 3.423775 
1 1 1  -22   -7    6 o   45.888   1.4159   48.244   1.7729   43.531   2.2082 4.713406 2.831837 
1 1 1  -22   -7    7 o   22.003   0.9269   22.003   0.9269  ?   ?       ?      ? 
1 1 1  -22   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -7   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6    1 o   32.795   2.3801   34.178   3.4219   31.411   3.3091 2.767073 4.760208 
1 1 1  -22   -6    2 o   25.385   2.4761   25.017   3.7935   25.752   3.1832 -0.7354393 4.952157 
1 1 1  -22   -6    3 f   60.816   2.2836   60.392   3.4449   61.240   2.9986 -0.8483238 4.567166 
1 1 1  -22   -6    4 o   8.5213   2.6877   9.6133   4.1995   7.4294   3.3554 2.183887 5.375391 
1 1 1  -22   -6    5 o   29.840   1.8509   29.595   2.9438   30.085   2.2445 -0.4902020 3.701810 
1 1 1  -22   -6    6 o   27.467   1.8958   29.792   2.8586   25.142   2.4909 4.649452 3.791627 
1 1 1  -22   -6    7 o   29.903   1.4412   30.457   2.3732   29.349   1.6359 1.107370 2.882378 
1 1 1  -22   -6    8 o   25.369   1.3435   25.369   1.3435  ?   ?       ?      ? 
1 1 1  -22   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -6   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5    1 f   40.971   2.4407   44.041   3.3081   37.901   3.5896 6.140049 4.881467 
1 1 1  -22   -5    2 o   56.920   2.1551   58.258   3.2136   55.583   2.8724 2.674683 4.310194 
1 1 1  -22   -5    3 o   99.318   3.9497   89.783   6.5935  108.853   4.3506 -19.07030 7.899485 
1 1 1  -22   -5    4 o   68.970   2.3288   68.126   3.5238   69.814   3.0457 -1.688545 4.657623 
1 1 1  -22   -5    5 o   51.919   2.1650   51.185   3.5760   52.654   2.4415 -1.468853 4.329990 
1 1 1  -22   -5    6 o   28.345   2.0487   26.956   3.2374   29.734   2.5115 -2.778185 4.097402 
1 1 1  -22   -5    7 f   62.981   2.2560   61.452   3.6198   64.510   2.6935 -3.058304 4.511967 
1 1 1  -22   -5    8 o   16.928   2.2320   14.180   1.8347   19.676   4.0695 -5.495476 4.463939 
1 1 1  -22   -5    9 o   12.817   1.7702   12.817   1.7702  ?   ?       ?      ? 
1 1 1  -22   -5   10 o   17.403   1.0434   17.403   1.0434  ?   ?       ?      ? 
1 1 1  -22   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4    1 o   74.818   2.9086   74.825   3.8723   74.812   4.3411 0.1222229E-01 5.817183 
1 1 1  -22   -4    2 o   80.972   3.2148   80.337   4.4000   81.608   4.6884 -1.271370 6.429691 
1 1 1  -22   -4    3 o   75.016   2.8035   78.371   4.1860   71.662   3.7303 6.709091 5.606981 
1 1 1  -22   -4    4 o   41.217   1.9939   42.656   3.1660   39.777   2.4246 2.879333 3.987749 
1 1 1  -22   -4    5 o   26.843   2.7062   22.442   4.7859   31.244   2.5275 -8.801632 5.412300 
1 1 1  -22   -4    6 o   30.634   2.1060   29.482   3.3791   31.785   2.5145 -2.302727 4.211998 
1 1 1  -22   -4    7 o   19.382   2.6715   20.413   4.1941   18.351   3.3101 2.062038 5.342982 
1 1 1  -22   -4    8 o   23.404   1.2559   23.384   1.5718   23.425   1.9592 -0.4084206E-01 2.511814 
1 1 1  -22   -4    9 o   54.894   2.0890   55.783   2.2015   54.004   3.5509 1.778500 4.177973 
1 1 1  -22   -4   10 o   40.038   1.7548   40.038   1.7548  ?   ?       ?      ? 
1 1 1  -22   -4   11 o   23.400   1.6572   23.400   1.6572  ?   ?       ?      ? 
1 1 1  -22   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3    1 o   67.467   2.6358   70.717   3.8523   64.217   3.5986 6.500023 5.271689 
1 1 1  -22   -3    2 o   51.295   2.5554   51.592   3.7551   50.998   3.4671 0.5939636 5.110879 
1 1 1  -22   -3    3 o   36.919   2.3181   38.390   3.2252   35.449   3.3306 2.940704 4.636269 
1 1 1  -22   -3    4 o   49.215   2.4881   50.228   3.5706   48.201   3.4660 2.026039 4.976167 
1 1 1  -22   -3    5 f   27.848   2.4086   27.920   3.7776   27.777   2.9891 0.1432076 4.817138 
1 1 1  -22   -3    6 o   46.344   2.1163   48.270   3.1203   44.419   2.8597 3.850719 4.232533 
1 1 1  -22   -3    7 o   55.418   2.2642   55.912   3.3277   54.924   3.0712 0.9877625 4.528305 
1 1 1  -22   -3    8 o   41.776   1.4613   41.757   2.0125   41.796   2.1192 -0.3895569E-01 2.922512 
1 1 1  -22   -3    9 o   28.218   1.9172   26.490   1.9565   29.947   3.2976 -3.456823 3.834345 
1 1 1  -22   -3   10 f   12.207   2.6925   7.3317   2.9210   17.083   4.5239 -9.751209 5.384958 
1 1 1  -22   -3   11 o   45.960   1.8911   45.960   1.8911  ?   ?       ?      ? 
1 1 1  -22   -3   12 o   9.6778   2.5136   9.6778   2.5136  ?   ?       ?      ? 
1 1 1  -22   -3   13 f   20.195   1.3211   20.195   1.3211  ?   ?       ?      ? 
1 1 1  -22   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -3   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -2    1 o   21.926   3.8367   24.482   5.3430   19.370   5.5076 5.112686 7.673427 
1 1 1  -22   -2    2 o   43.431   2.6349   41.269   3.8826   45.592   3.5632 -4.323235 5.269845 
1 1 1  -22   -2    3 o   35.169   2.4773   33.814   3.8337   36.524   3.1385 -2.709545 4.954507 
1 1 1  -22   -2    4 o   61.049   2.6223   58.199   3.7924   63.899   3.6226 -5.699951 5.244534 
1 1 1  -22   -2    5 o   46.688   2.2876   46.662   3.1616   46.713   3.3072 -0.5087280E-01 4.575280 
1 1 1  -22   -2    6 o   35.333   2.1953   30.636   3.6314   40.030   2.4680 -9.394958 4.390669 
1 1 1  -22   -2    7 o   38.933   2.2061   37.879   3.3563   39.987   2.8641 -2.107689 4.412207 
1 1 1  -22   -2    8 o   67.616   1.9664   66.117   2.5506   69.114   2.9936 -2.996452 3.932845 
1 1 1  -22   -2    9 o   46.936   2.0691   48.946   2.2676   44.926   3.4615 4.019657 4.138100 
1 1 1  -22   -2   10 o   16.318   2.6538   13.731   2.8681   18.904   4.4660 -5.172385 5.307598 
1 1 1  -22   -2   11 o   9.7490   3.3866   9.7490   3.3866  ?   ?       ?      ? 
1 1 1  -22   -2   12 o   45.925   2.2442   45.925   2.2442  ?   ?       ?      ? 
1 1 1  -22   -2   13 o   37.039   1.7129   37.039   1.7129  ?   ?       ?      ? 
1 1 1  -22   -2   14 f   22.639   1.6475   22.639   1.6475  ?   ?       ?      ? 
1 1 1  -22   -2   15 o   23.771   1.6626   23.771   1.6626  ?   ?       ?      ? 
1 1 1  -22   -2   16 o   6.5111   2.3275   6.5111   2.3275  ?   ?       ?      ? 
1 1 1  -22   -2   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -2   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -2   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -2   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -2   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22   -1    1 f   51.572   2.5859   55.046   3.5977   48.099   3.7154 6.947624 5.171770 
1 1 1  -22   -1    2 o   14.734   3.7639   17.263   5.5217   12.204   5.1166 5.059428 7.527884 
1 1 1  -22   -1    3 f   51.298   2.5848   52.091   3.3965   50.505   3.8973 1.585743 5.169634 
1 1 1  -22   -1    4 o   59.871   2.9318   51.727   4.4358   68.015   3.8348 -16.28776 5.863555 
1 1 1  -22   -1    5 o   28.147   2.5361   30.345   3.5781   25.949   3.5949 4.396570 5.072106 
1 1 1  -22   -1    6 o   27.231   2.5817   28.014   3.6807   26.447   3.6210 1.566820 5.163309 
1 1 1  -22   -1    7 f   46.490   2.3924   40.987   3.6595   51.994   3.0826 -11.00765 4.784831 
1 1 1  -22   -1    8 o   54.192   2.2421   54.362   3.6287   54.022   2.6344 0.3400993 4.484186 
1 1 1  -22   -1    9 o   58.684   2.7449   57.215   2.3600   60.153   4.9566 -2.938141 5.489774 
1 1 1  -22   -1   10 o   56.951   2.5025   58.050   2.2814   55.851   4.4548 2.198193 5.004969 
1 1 1  -22   -1   11 o   22.055   2.6193   22.479   2.2028   21.631   4.7529 0.8473091 5.238529 
1 1 1  -22   -1   12 o   37.738   2.0797   37.738   2.0797  ?   ?       ?      ? 
1 1 1  -22   -1   13 o   28.720   1.9359   28.720   1.9359  ?   ?       ?      ? 
1 1 1  -22   -1   14 o   18.258   2.6672   18.258   2.6672  ?   ?       ?      ? 
1 1 1  -22   -1   15 o   15.876   2.9074   15.876   2.9074  ?   ?       ?      ? 
1 1 1  -22   -1   16 o   11.806   2.9805   11.806   2.9805  ?   ?       ?      ? 
1 1 1  -22   -1   17 o   10.958   2.8129   10.958   2.8129  ?   ?       ?      ? 
1 1 1  -22   -1   18 o   7.7475   2.7989   7.7475   2.7989  ?   ?       ?      ? 
1 1 1  -22   -1   19 o   7.9358   2.3393   7.9358   2.3393  ?   ?       ?      ? 
1 1 1  -22   -1   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -22    0    1 o   70.962   2.9407   72.011   3.9993   69.914   4.3124 2.096207 5.881381 
1 1 1  -22    0    2 o   17.087   3.9105   15.922   5.4861   18.252   5.5742 -2.330179 7.821007 
1 1 1  -22    0    3 o   41.603   2.4608   42.297   3.6732   40.909   3.2757 1.387566 4.921635 
1 1 1  -22    0    4 o   40.582   2.5529   42.154   3.3921   39.010   3.8162 3.143406 5.105847 
1 1 1  -22    0    5 f   57.156   2.6635   55.914   3.9990   58.398   3.5193 -2.483784 5.327053 
1 1 1  -22    0    6 o   10.494   3.1881   10.921   4.6630   10.066   4.3489 0.8549023 6.376209 
1 1 1  -22    0    7 o   51.015   2.4291   50.075   3.5557   51.956   3.3103 -1.880909 4.858106 
1 1 1  -22    0    8 o   24.186   2.9994   24.230   4.7862   24.142   3.6162 0.8749962E-01 5.998725 
1 1 1  -22    0    9 o   14.985   3.3077   10.779   3.4821   19.190   5.6247 -8.411784 6.615367 
1 1 1  -22    0   10 o   40.625   2.1604   37.155   2.1796   44.095   3.7308 -6.939304 4.320793 
1 1 1  -22    0   11 o   60.725   2.7756   60.978   2.4248   60.471   4.9937 0.5074692 5.551244 
1 1 1  -22    0   12 o   41.177   1.9820   41.177   1.9820  ?   ?       ?      ? 
1 1 1  -22    0   13 o   18.256   3.7767   18.256   3.7767  ?   ?       ?      ? 
1 1 1  -22    0   14 o   28.379   2.2688   28.379   2.2688  ?   ?       ?      ? 
1 1 1  -22    0   15 o   54.830   2.2852   54.830   2.2852  ?   ?       ?      ? 
1 1 1  -22    0   16 o   30.328   2.2410   30.328   2.2410  ?   ?       ?      ? 
1 1 1  -22    0   17 o   10.713   3.3157   10.713   3.3157  ?   ?       ?      ? 
1 1 1  -22    0   18 o   9.1617   3.4289   9.1617   3.4289  ?   ?       ?      ? 
1 1 1  -22    0   19 o   15.239   3.3472   15.239   3.3472  ?   ?       ?      ? 
1 1 1  -22    0   20 o   9.9452   3.3970   9.9452   3.3970  ?   ?       ?      ? 
1 1 1  -22    1    1 o   48.627   2.7217   49.161   3.8637   48.094   3.8343 1.066711 5.443315 
1 1 1  -22    1    2 o   69.843   3.2965   68.548   4.3179   71.138   4.9823 -2.590782 6.593029 
1 1 1  -22    1    3 o   27.836   3.1966   24.414   5.0643   31.257   3.9022 -6.842804 6.393274 
1 1 1  -22    1    4 o   23.969   3.3732   23.080   4.9371   24.859   4.5977 -1.778912 6.746452 
1 1 1  -22    1    5 o   22.952   3.5132   21.751   5.3808   24.153   4.5185 -2.401623 7.026346 
1 1 1  -22    1    6 o   46.079   2.8927   40.173   4.7015   51.985   3.3715 -11.81126 5.785430 
1 1 1  -22    1    7 o   15.475   3.3186   13.025   4.7251   17.924   4.6613 -4.899555 6.637284 
1 1 1  -22    1    8 o   16.025   3.4700   15.149   5.3711   16.902   4.3950 -1.753116 6.940062 
1 1 1  -22    1    9 o   19.106   3.3349   20.074   2.2830   18.137   6.2670 1.937059 6.669900 
1 1 1  -22    1   10 o   21.543   3.0053   21.949   2.5995   21.137   5.4193 0.8121967 6.010540 
1 1 1  -22    1   11 o   59.631   2.5421   60.762   2.3354   58.501   4.5160 2.260880 5.084152 
1 1 1  -22    1   12 o   17.972   3.0190   16.691   3.4661   19.252   4.9441 -2.561073 6.038071 
1 1 1  -22    1   13 o   34.497   2.1078   34.497   2.1078  ?   ?       ?      ? 
1 1 1  -22    1   14 o   13.141   3.9900   13.141   3.9900  ?   ?       ?      ? 
1 1 1  -22    1   15 o   32.480   2.2997   32.480   2.2997  ?   ?       ?      ? 
1 1 1  -22    1   16 o   15.333   3.7690   15.333   3.7690  ?   ?       ?      ? 
1 1 1  -22    1   17 o   11.221   3.8113   11.221   3.8113  ?   ?       ?      ? 
1 1 1  -22    1   18 o   18.995   3.0109   18.995   3.0109  ?   ?       ?      ? 
1 1 1  -22    1   19 o   11.221   3.9981   11.221   3.9981  ?   ?       ?      ? 
1 1 1  -22    1   20 o   9.3860   3.6853   9.3860   3.6853  ?   ?       ?      ? 
1 1 1  -22    2    1 o   77.746   3.5852   77.900   5.0608   77.592   5.0796 0.3079605 7.170336 
1 1 1  -22    2    2 o   75.774   2.9938   76.817   4.3858   74.730   4.0763 2.087090 5.987558 
1 1 1  -22    2    3 o   28.707   3.1266   28.329   4.6377   29.085   4.1945 -0.7567806 6.253125 
1 1 1  -22    2    4 f   13.374   3.7566   11.775   5.1303   14.973   5.4890 -3.198312 7.513248 
1 1 1  -22    2    5 o   33.611   2.7972   33.296   4.4146   33.927   3.4362 -0.6306000 5.594358 
1 1 1  -22    2    6 o   64.434   2.9688   63.819   4.4440   65.049   3.9378 -1.230053 5.937658 
1 1 1  -22    2    7 o   42.708   2.3118   44.375   3.5603   41.041   2.9500 3.334171 4.623663 
1 1 1  -22    2    8 o   46.936   2.2433   48.711   3.3542   45.161   2.9797 3.549946 4.486588 
1 1 1  -22    2    9 o   28.497   3.0808   32.530   2.0174   24.464   5.8220 8.065825 6.161604 
1 1 1  -22    2   10 o   27.512   2.8704   29.046   2.3650   25.979   5.2309 3.066629 5.740725 
1 1 1  -22    2   11 o   31.865   2.2709   33.238   2.8832   30.491   3.5092 2.746979 4.541798 
1 1 1  -22    2   12 o   19.377   2.7450   18.848   2.8357   19.907   4.7010 -1.059114 5.489998 
1 1 1  -22    2   13 o   16.625   3.9882   16.625   3.9882  ?   ?       ?      ? 
1 1 1  -22    2   14 o   20.752   3.0635   20.752   3.0635  ?   ?       ?      ? 
1 1 1  -22    2   15 o   29.890   2.2987   29.890   2.2987  ?   ?       ?      ? 
1 1 1  -22    2   16 o   27.135   2.8869   27.135   2.8869  ?   ?       ?      ? 
1 1 1  -22    2   17 o   10.230   4.3465   10.230   4.3465  ?   ?       ?      ? 
1 1 1  -22    2   18 o   13.653   4.3630   13.653   4.3630  ?   ?       ?      ? 
1 1 1  -22    2   19 o   12.774   3.8863   12.774   3.8863  ?   ?       ?      ? 
1 1 1  -22    3    1 o   40.802   3.0147   39.675   4.6101   41.929   3.8859 -2.254189 6.029393 
1 1 1  -22    3    2 o   42.678   2.9211   47.051   3.8511   38.305   4.3933 8.745739 5.842227 
1 1 1  -22    3    3 o   25.599   3.7360   24.418   5.5840   26.780   4.9648 -2.362131 7.471962 
1 1 1  -22    3    4 o   11.709   3.5863   11.046   4.9072   12.372   5.2313 -1.326005 7.172618 
1 1 1  -22    3    5 o   13.872   3.7064   11.773   5.2929   15.972   5.1900 -4.199163 7.412873 
1 1 1  -22    3    6 o   42.590   2.3344   46.931   3.4742   38.250   3.1190 8.681301 4.668881 
1 1 1  -22    3    7 o   22.113   3.5732   21.603   5.7302   22.623   4.2705 -1.019861 7.146465 
1 1 1  -22    3    8 o   40.864   2.2275   42.618   3.4147   39.111   2.8614 3.506222 4.455030 
1 1 1  -22    3    9 o   20.664   3.4267   22.288   2.4888   19.040   6.3855 3.248041 6.853382 
1 1 1  -22    3   10 o   43.824   2.2511   43.273   2.1090   44.376   3.9778 -1.102894 4.502260 
1 1 1  -22    3   11 o   37.644   2.1293   37.832   2.2113   37.457   3.6396 0.3757248 4.258684 
1 1 1  -22    3   12 o   12.970   3.4826   12.127   4.1894   13.813   5.5644 -1.685748 6.965211 
1 1 1  -22    3   13 o   52.039   2.4511   52.039   2.4511  ?   ?       ?      ? 
1 1 1  -22    3   14 o   48.035   2.4269   48.035   2.4269  ?   ?       ?      ? 
1 1 1  -22    3   15 o   31.904   2.6483   31.904   2.6483  ?   ?       ?      ? 
1 1 1  -22    3   16 o   16.226   4.1940   16.226   4.1940  ?   ?       ?      ? 
1 1 1  -22    3   17 f   28.387   2.8351   28.387   2.8351  ?   ?       ?      ? 
1 1 1  -22    3   18 o   22.373   3.1501   22.373   3.1501  ?   ?       ?      ? 
1 1 1  -22    3   19 o   33.157   2.6432   33.157   2.6432  ?   ?       ?      ? 
1 1 1  -22    4    1 o   26.989   3.9681   22.686   6.3952   31.293   4.6996 -8.606821 7.936265 
1 1 1  -22    4    2 o   32.681   3.1696   31.125   4.6962   34.236   4.2580 -3.110783 6.339142 
1 1 1  -22    4    3 o   23.284   3.9489   25.172   5.5620   21.397   5.6070 3.775038 7.897754 
1 1 1  -22    4    4 o   27.075   3.5817   32.136   4.5493   22.014   5.5333 10.12189 7.163330 
1 1 1  -22    4    5 o   21.464   3.8896   23.326   5.7019   19.603   5.2919 3.722956 7.779209 
1 1 1  -22    4    6 o   23.875   3.6474   25.176   5.6145   22.575   4.6574 2.601099 7.294770 
1 1 1  -22    4    7 o   19.401   3.8537   19.031   6.0373   19.770   4.7912 -0.7392254 7.707443 
1 1 1  -22    4    8 o   14.457   3.6929   19.143   5.9264   9.7707   4.4078 9.372737 7.385829 
1 1 1  -22    4    9 o   19.917   3.7334   20.607   3.0296   19.226   6.8245 1.381224 7.466741 
1 1 1  -22    4   10 o   28.353   2.5276   28.212   2.3519   28.494   4.4748 -0.2822113 5.055252 
1 1 1  -22    4   11 o   16.814   3.7770   18.474   5.0492   15.154   5.6185 3.319797 7.553962 
1 1 1  -22    4   12 f   14.953   3.7384   15.512   5.1788   14.395   5.3929 1.117711 7.476884 
1 1 1  -22    4   13 o   16.378   3.2544   17.275   3.4978   15.481   5.4892 1.794059 6.508885 
1 1 1  -22    4   14 o   10.160   4.0959   10.160   4.0959  ?   ?       ?      ? 
1 1 1  -22    4   15 o   19.325   3.8369   19.325   3.8369  ?   ?       ?      ? 
1 1 1  -22    4   16 o   30.716   2.7639   30.716   2.7639  ?   ?       ?      ? 
1 1 1  -22    4   17 o   12.036   4.4446   12.036   4.4446  ?   ?       ?      ? 
1 1 1  -22    4   18 o   14.289   5.2428   14.289   5.2428  ?   ?       ?      ? 
1 1 1  -22    5    1 o   15.860   4.1548   12.292   5.5278   19.428   6.2041 -7.136760 8.309510 
1 1 1  -22    5    2 o   51.501   2.9967   48.095   4.6639   54.906   3.7640 -6.810894 5.993332 
1 1 1  -22    5    3 o   47.652   2.9389   48.707   4.2304   46.597   4.0806 2.109768 5.877736 
1 1 1  -22    5    4 o   15.998   4.2008   15.918   6.2244   16.077   5.6429 -0.1587906 8.401541 
1 1 1  -22    5    5 o   30.149   3.0893   31.570   4.7114   28.728   3.9972 2.841345 6.178566 
1 1 1  -22    5    6 o   46.244   2.5546   47.874   3.8505   44.614   3.3581 3.260422 5.109147 
1 1 1  -22    5    7 o   34.109   2.7357   34.433   4.3456   33.785   3.3245 0.6483612 5.471444 
1 1 1  -22    5    8 o   54.501   2.5343   54.440   3.8134   54.562   3.3390 -0.1225739 5.068635 
1 1 1  -22    5    9 o   25.665   3.2109   23.728   2.7414   27.603   5.8073 -3.875347 6.421870 
1 1 1  -22    5   10 o   17.726   3.4402   19.717   3.5385   15.735   5.9007 3.981842 6.880354 
1 1 1  -22    5   11 o   19.111   3.7894   16.208   4.0807   22.014   6.3864 -5.806604 7.578773 
1 1 1  -22    5   12 o   16.102   3.4314   15.695   3.7892   16.509   5.7218 -0.8137188 6.862785 
1 1 1  -22    5   13 o   26.653   2.7270   26.873   2.6664   26.433   4.7577 0.4403629 5.453924 
1 1 1  -22    5   14 o   13.379   4.4321   13.379   4.4321  ?   ?       ?      ? 
1 1 1  -22    5   15 o   22.250   3.4019   22.250   3.4019  ?   ?       ?      ? 
1 1 1  -22    5   16 o   28.636   2.9740   28.636   2.9740  ?   ?       ?      ? 
1 1 1  -22    5   17 o   12.971   4.5472   12.971   4.5472  ?   ?       ?      ? 
1 1 1  -22    6    1 o   25.621   4.3696   24.182   6.7133   27.060   5.5953 -2.878016 8.739289 
1 1 1  -22    6    2 o   13.778   3.9520   11.518   5.0715   16.037   6.0624 -4.518925 7.903947 
1 1 1  -22    6    3 o   53.017   3.2285   49.448   4.8419   56.585   4.2718 -7.137051 6.456931 
1 1 1  -22    6    4 o   23.880   3.9680   27.450   5.6136   20.311   5.6096 7.138771 7.936016 
1 1 1  -22    6    5 f   17.021   4.1647   16.197   6.2339   17.844   5.5244 -1.646811 8.329496 
1 1 1  -22    6    6 f   12.480   3.7687   14.733   5.9346   10.227   4.6467 4.505066 7.537353 
1 1 1  -22    6    7 o   13.811   3.6492   10.514   4.9598   17.108   5.3541 -6.593676 7.298360 
1 1 1  -22    6    8 o   31.568   2.9200   32.688   4.5406   30.447   3.6728 2.241270 5.840101 
1 1 1  -22    6    9 o   10.743   3.1714   9.8603   4.0288   11.626   4.8989 -1.765367 6.342752 
1 1 1  -22    6   10 o   28.858   2.7754   28.520   2.7211   29.197   4.8381 -0.6768074 5.550817 
1 1 1  -22    6   11 o   34.144   2.7438   33.329   3.2857   34.959   4.3953 -1.630573 5.487668 
1 1 1  -22    6   12 o   30.087   3.3291   33.618   2.6645   26.556   6.1019 7.061707 6.658254 
1 1 1  -22    6   13 o   31.102   2.7188   31.323   2.7932   30.880   4.6652 0.4423294 5.437512 
1 1 1  -22    6   14 o   21.557   3.8805   21.557   3.8805  ?   ?       ?      ? 
1 1 1  -22    6   15 o   10.131   4.2616   10.131   4.2616  ?   ?       ?      ? 
1 1 1  -22    6   16 o   12.948   4.4925   12.948   4.4925  ?   ?       ?      ? 
1 1 1  -22    7    1 o   17.543   4.3058   13.768   5.8683   21.319   6.3026 -7.551563 8.611623 
1 1 1  -22    7    2 o   19.968   4.4745   23.231   6.4445   16.705   6.2091 6.526611 8.949004 
1 1 1  -22    7    3 o   19.005   4.6194   19.091   6.8161   18.920   6.2366 0.1714401 9.238754 
1 1 1  -22    7    4 o   33.279   3.4203   29.371   5.7225   37.187   3.7478 -7.816355 6.840508 
1 1 1  -22    7    5 o   23.398   4.0967   25.924   6.0451   20.872   5.5307 5.051720 8.193367 
1 1 1  -22    7    6 o   21.289   3.8985   24.744   6.0729   17.835   4.8903 6.908962 7.797072 
1 1 1  -22    7    7 o   15.169   4.0568   14.217   5.9819   16.121   5.4814 -1.904076 8.113510 
1 1 1  -22    7    8 o   20.344   4.0898   23.851   6.0392   16.837   5.5166 7.014517 8.179580 
1 1 1  -22    7    9 o   13.609   3.7915   11.239   4.3034   15.980   6.2436 -4.741180 7.582961 
1 1 1  -22    7   10 o   16.016   3.6138   17.231   4.1168   14.801   5.9406 2.430217 7.227584 
1 1 1  -22    7   11 o   33.483   2.5636   33.028   2.5870   33.938   4.4268 -0.9095345 5.127280 
1 1 1  -22    7   12 o   33.526   2.7627   35.447   2.6429   31.606   4.8525 3.841135 5.525499 
1 1 1  -22    7   13 o   23.114   3.3981   25.684   3.2983   20.545   5.9421 5.138823 6.796145 
1 1 1  -22    7   14 o   30.641   3.3764   32.284   2.8359   28.998   6.1285 3.285862 6.752869 
1 1 1  -22    7   15 o   25.052   3.5061   25.052   3.5061  ?   ?       ?      ? 
1 1 1  -22    8    1 o   16.421   4.5155   17.350   7.3328   15.492   5.2714 1.858144 9.030961 
1 1 1  -22    8    2 o   17.190   4.2853   17.031   6.4918   17.348   5.5957 -0.3173466 8.570633 
1 1 1  -22    8    3 o   27.781   3.7299   27.932   6.3261   27.630   3.9533 0.3021679 7.459778 
1 1 1  -22    8    4 o   56.119   3.1396   55.616   4.8720   56.622   3.9613 -1.005974 6.279210 
1 1 1  -22    8    5 o   24.391   4.1015   23.378   6.4120   25.404   5.1162 -2.025448 8.202989 
1 1 1  -22    8    6 o   19.028   4.4450   20.015   6.7335   18.042   5.8044 1.973894 8.889935 
1 1 1  -22    8    7 o   21.095   4.0090   16.316   6.4185   25.873   4.8054 -9.557632 8.018044 
1 1 1  -22    8    8 o   16.773   3.4925   18.285   4.1485   15.261   5.6195 3.023865 6.984949 
1 1 1  -22    8    9 o   27.813   3.9960   29.063   2.8921   26.564   7.4504 2.499153 7.992075 
1 1 1  -22    8   10 o   12.578   3.5174   13.009   4.4295   12.148   5.4652 0.8602085 7.034846 
1 1 1  -22    8   11 o   16.826   3.8625   14.995   4.3491   18.658   6.3845 -3.663211 7.725011 
1 1 1  -22    8   12 o   15.834   4.1053   14.038   4.6811   17.630   6.7455 -3.592005 8.210581 
1 1 1  -22    8   13 o   21.447   3.5143   24.768   3.3875   18.125   6.1583 6.642782 7.028537 
1 1 1  -22    8   14 o   24.568   3.5046   25.970   3.5385   23.165   6.0504 2.805445 7.009176 
1 1 1  -22    9    1 o   21.758   5.4216   19.939   8.0342   23.577   7.2819 -3.638023 10.84317 
1 1 1  -22    9    2 o   14.673   4.5736   19.167   7.9700   10.179   4.4889 8.987967 9.147233 
1 1 1  -22    9    3 o   23.047   4.7807   21.842   8.3300   24.252   4.6938 -2.410154 9.561365 
1 1 1  -22    9    4 o   18.709   4.1463   16.553   6.6491   20.865   4.9555 -4.312685 8.292612 
1 1 1  -22    9    5 o   17.781   4.4616   16.638   6.7194   18.924   5.8714 -2.286457 8.923253 
1 1 1  -22    9    6 o   19.417   4.4512   21.504   6.6948   17.330   5.8680 4.174034 8.902435 
1 1 1  -22    9    7 o   18.457   4.3323   17.186   6.5447   19.729   5.6781 -2.542593 8.664547 
1 1 1  -22    9    8 o   19.595   3.4928   19.528   4.1592   19.663   5.6125 -0.1351204 6.985653 
1 1 1  -22    9    9 o   13.374   4.0443   10.833   4.3985   15.914   6.7882 -5.081104 8.088609 
1 1 1  -22    9   10 o   22.207   3.7875   25.793   3.6579   18.621   6.6332 7.172178 7.574947 
1 1 1  -22    9   11 o   16.274   3.7984   17.459   4.4553   15.089   6.1531 2.370814 7.596740 
1 1 1  -22    9   12 o   12.217   3.6819   9.0756   4.0250   15.358   6.1664 -6.282166 7.363793 
1 1 1  -22   10    1 o   13.968   4.3931   14.846   6.3464   13.091   6.0763 1.754997 8.786283 
1 1 1  -22   10    2 o   21.363   4.4262   16.917   7.5619   25.808   4.6026 -8.891254 8.852445 
1 1 1  -22   10    3 o   18.818   4.9756   24.898   8.5544   12.737   5.0841 12.16098 9.951147 
1 1 1  -22   10    4 o   14.170   4.6160   13.941   6.5900   14.400   6.4653 -0.4591846 9.231914 
1 1 1  -22   10    5 o   15.783   4.9339   16.821   7.4022   14.745   6.5254 2.076895 9.867826 
1 1 1  -22   10    6 o   16.794   4.7201   19.654   7.8946   13.935   5.1761 5.719365 9.440147 
1 1 1  -22   10    7 f   14.731   4.2641   11.924   5.5052   17.538   6.5134 -5.613736 8.528273 
1 1 1  -22   10    8 o   15.651   3.7839   15.063   4.9043   16.239   5.7637 -1.176399 7.567874 
1 1 1  -22   10    9 o   18.567   4.2602   18.924   4.2944   18.210   7.3591 0.7145157 8.520443 
1 1 1  -21  -29    1 o   16.406   5.6124  ?   ?    16.406   5.6124      ?      ? 
1 1 1  -21  -28    1 o   41.764   3.3175  ?   ?    41.764   3.3175      ?      ? 
1 1 1  -21  -28    2 o   33.376   3.6382  ?   ?    33.376   3.6382      ?      ? 
1 1 1  -21  -28    3 o   21.813   5.0517  ?   ?    21.813   5.0517      ?      ? 
1 1 1  -21  -28    4 o   18.325   6.1347  ?   ?    18.325   6.1347      ?      ? 
1 1 1  -21  -27    1 o   19.932   5.5782  ?   ?    19.932   5.5782      ?      ? 
1 1 1  -21  -27    2 o   10.893   4.7462  ?   ?    10.893   4.7462      ?      ? 
1 1 1  -21  -27    3 o   15.580   5.3392  ?   ?    15.580   5.3392      ?      ? 
1 1 1  -21  -27    4 o   11.883   4.8705  ?   ?    11.883   4.8705      ?      ? 
1 1 1  -21  -27    5 o   13.492   5.0121  ?   ?    13.492   5.0121      ?      ? 
1 1 1  -21  -27    6 o   14.981   5.7334  ?   ?    14.981   5.7334      ?      ? 
1 1 1  -21  -26    1 o   29.204   3.7729  ?   ?    29.204   3.7729      ?      ? 
1 1 1  -21  -26    2 o   24.881   3.9897  ?   ?    24.881   3.9897      ?      ? 
1 1 1  -21  -26    3 o   13.381   5.1255  ?   ?    13.381   5.1255      ?      ? 
1 1 1  -21  -26    4 o   10.026   4.3790  ?   ?    10.026   4.3790      ?      ? 
1 1 1  -21  -26    5 o   15.900   5.0819  ?   ?    15.900   5.0819      ?      ? 
1 1 1  -21  -26    6 o   14.686   4.9801  ?   ?    14.686   4.9801      ?      ? 
1 1 1  -21  -26    7 o   19.069   4.4991  ?   ?    19.069   4.4991      ?      ? 
1 1 1  -21  -25    1 o   23.540   4.2468  ?   ?    23.540   4.2468      ?      ? 
1 1 1  -21  -25    2 o   16.229   5.0065  ?   ?    16.229   5.0065      ?      ? 
1 1 1  -21  -25    3 o   16.102   5.7383  ?   ?    16.102   5.7383      ?      ? 
1 1 1  -21  -25    4 o   19.367   4.5378  ?   ?    19.367   4.5378      ?      ? 
1 1 1  -21  -25    5 o   28.504   3.0664  ?   ?    28.504   3.0664      ?      ? 
1 1 1  -21  -25    6 o   34.915   2.8580  ?   ?    34.915   2.8580      ?      ? 
1 1 1  -21  -25    7 o   16.528   4.6606  ?   ?    16.528   4.6606      ?      ? 
1 1 1  -21  -25    8 o   12.841   4.8646  ?   ?    12.841   4.8646      ?      ? 
1 1 1  -21  -25    9 o   13.782   4.7558  ?   ?    13.782   4.7558      ?      ? 
1 1 1  -21  -24    1 o   20.284   4.1943  ?   ?    20.284   4.1943      ?      ? 
1 1 1  -21  -24    2 o   41.483   2.8127  ?   ?    41.483   2.8127      ?      ? 
1 1 1  -21  -24    3 o   19.035   4.5534  ?   ?    19.035   4.5534      ?      ? 
1 1 1  -21  -24    4 o   13.093   4.6703  ?   ?    13.093   4.6703      ?      ? 
1 1 1  -21  -24    5 o   11.980   4.5707  ?   ?    11.980   4.5707      ?      ? 
1 1 1  -21  -24    6 o   16.995   4.1441  ?   ?    16.995   4.1441      ?      ? 
1 1 1  -21  -24    7 o   17.631   5.2417  ?   ?    17.631   5.2417      ?      ? 
1 1 1  -21  -24    8 o   19.895   4.5728  ?   ?    19.895   4.5728      ?      ? 
1 1 1  -21  -24    9 o   19.193   4.3639  ?   ?    19.193   4.3639      ?      ? 
1 1 1  -21  -24   10 o   11.871   5.0376  ?   ?    11.871   5.0376      ?      ? 
1 1 1  -21  -23    1 o   22.070   3.5014  ?   ?    22.070   3.5014      ?      ? 
1 1 1  -21  -23    2 o   36.588   3.8221  ?   ?    36.588   3.8221      ?      ? 
1 1 1  -21  -23    3 o   25.832   3.2919  ?   ?    25.832   3.2919      ?      ? 
1 1 1  -21  -23    4 o   35.668   2.8507  ?   ?    35.668   2.8507      ?      ? 
1 1 1  -21  -23    5 o   34.351   2.5913  ?   ?    34.351   2.5913      ?      ? 
1 1 1  -21  -23    6 o   10.299   4.2964  ?   ?    10.299   4.2964      ?      ? 
1 1 1  -21  -23    7 o   19.578   3.9386  ?   ?    19.578   3.9386      ?      ? 
1 1 1  -21  -23    8 o   25.508   3.4502  ?   ?    25.508   3.4502      ?      ? 
1 1 1  -21  -23    9 o   10.401   4.2298  ?   ?    10.401   4.2298      ?      ? 
1 1 1  -21  -23   10 o   10.210   4.1326  ?   ?    10.210   4.1326      ?      ? 
1 1 1  -21  -23   11 o   15.516   5.5657  ?   ?    15.516   5.5657      ?      ? 
1 1 1  -21  -23   12 o   15.736   4.4663  ?   ?    15.736   4.4663      ?      ? 
1 1 1  -21  -22    1 o   32.353   2.8316  ?   ?    32.353   2.8316      ?      ? 
1 1 1  -21  -22    2 o   23.379   3.2587  ?   ?    23.379   3.2587      ?      ? 
1 1 1  -21  -22    3 o   10.907   4.5080  ?   ?    10.907   4.5080      ?      ? 
1 1 1  -21  -22    4 o   29.308   3.0013  ?   ?    29.308   3.0013      ?      ? 
1 1 1  -21  -22    5 o   45.572   2.6139  ?   ?    45.572   2.6139      ?      ? 
1 1 1  -21  -22    6 o   24.052   3.0514  ?   ?    24.052   3.0514      ?      ? 
1 1 1  -21  -22    7 o   15.293   4.3164  ?   ?    15.293   4.3164      ?      ? 
1 1 1  -21  -22    8 o   12.894   4.2307  ?   ?    12.894   4.2307      ?      ? 
1 1 1  -21  -22    9 o   23.629   3.5226  ?   ?    23.629   3.5226      ?      ? 
1 1 1  -21  -22   10 o   13.913   4.5316  ?   ?    13.913   4.5316      ?      ? 
1 1 1  -21  -22   11 o   7.3528   3.4715  ?   ?    7.3528   3.4715      ?      ? 
1 1 1  -21  -22   12 o   27.087   2.9152  ?   ?    27.087   2.9152      ?      ? 
1 1 1  -21  -22   13 o   11.041   4.2168  ?   ?    11.041   4.2168      ?      ? 
1 1 1  -21  -21    1 o   21.436   3.1472  ?   ?    21.436   3.1472      ?      ? 
1 1 1  -21  -21    2 o   24.232   3.3622  ?   ?    24.232   3.3622      ?      ? 
1 1 1  -21  -21    3 o   13.817   5.3898  ?   ?    13.817   5.3898      ?      ? 
1 1 1  -21  -21    4 o   23.991   3.5189  ?   ?    23.991   3.5189      ?      ? 
1 1 1  -21  -21    5 o   31.646   2.6629  ?   ?    31.646   2.6629      ?      ? 
1 1 1  -21  -21    6 o   25.544   3.2768  ?   ?    25.544   3.2768      ?      ? 
1 1 1  -21  -21    7 o   26.686   2.9852  ?   ?    26.686   2.9852      ?      ? 
1 1 1  -21  -21    8 o   23.526   3.2344  ?   ?    23.526   3.2344      ?      ? 
1 1 1  -21  -21    9 o   18.144   3.7264  ?   ?    18.144   3.7264      ?      ? 
1 1 1  -21  -21   10 f   12.122   4.4610  ?   ?    12.122   4.4610      ?      ? 
1 1 1  -21  -21   11 o   20.835   3.1878  ?   ?    20.835   3.1878      ?      ? 
1 1 1  -21  -21   12 o   27.692   3.2033  ?   ?    27.692   3.2033      ?      ? 
1 1 1  -21  -21   13 o   16.197   4.3233  ?   ?    16.197   4.3233      ?      ? 
1 1 1  -21  -21   14 o   14.020   4.4602  ?   ?    14.020   4.4602      ?      ? 
1 1 1  -21  -20    1 o   48.872   2.5570  ?   ?    48.872   2.5570      ?      ? 
1 1 1  -21  -20    2 o   67.869   3.1341  ?   ?    67.869   3.1341      ?      ? 
1 1 1  -21  -20    3 o   36.128   2.0634  ?   ?    36.128   2.0634      ?      ? 
1 1 1  -21  -20    4 o   25.390   3.1378  ?   ?    25.390   3.1378      ?      ? 
1 1 1  -21  -20    5 o   29.177   3.0448  ?   ?    29.177   3.0448      ?      ? 
1 1 1  -21  -20    6 o   40.493   2.9741  ?   ?    40.493   2.9741      ?      ? 
1 1 1  -21  -20    7 o   31.041   2.7294  ?   ?    31.041   2.7294      ?      ? 
1 1 1  -21  -20    8 o   10.892   3.9598  ?   ?    10.892   3.9598      ?      ? 
1 1 1  -21  -20    9 o   28.416   2.7272  ?   ?    28.416   2.7272      ?      ? 
1 1 1  -21  -20   10 o   33.430   2.9595  ?   ?    33.430   2.9595      ?      ? 
1 1 1  -21  -20   11 o   36.034   2.5713  ?   ?    36.034   2.5713      ?      ? 
1 1 1  -21  -20   12 o   8.4265   3.4470  ?   ?    8.4265   3.4470      ?      ? 
1 1 1  -21  -20   13 o   12.117   3.9351  ?   ?    12.117   3.9351      ?      ? 
1 1 1  -21  -20   14 o   22.071   2.9868  ?   ?    22.071   2.9868      ?      ? 
1 1 1  -21  -20   15 o   9.4178   3.3201  ?   ?    9.4178   3.3201      ?      ? 
1 1 1  -21  -19    1 o   54.039   2.0666   56.321   3.3992   51.756   2.3513 4.565731 4.133161 
1 1 1  -21  -19    2 o   28.041   1.9914  ?   ?    28.041   1.9914      ?      ? 
1 1 1  -21  -19    3 o   47.467   2.1675  ?   ?    47.467   2.1675      ?      ? 
1 1 1  -21  -19    4 o   35.045   2.0758  ?   ?    35.045   2.0758      ?      ? 
1 1 1  -21  -19    5 o   17.955   3.7971  ?   ?    17.955   3.7971      ?      ? 
1 1 1  -21  -19    6 o   22.775   3.0123  ?   ?    22.775   3.0123      ?      ? 
1 1 1  -21  -19    7 o   36.004   2.2932  ?   ?    36.004   2.2932      ?      ? 
1 1 1  -21  -19    8 o   38.548   2.1625  ?   ?    38.548   2.1625      ?      ? 
1 1 1  -21  -19    9 o   34.720   2.6499  ?   ?    34.720   2.6499      ?      ? 
1 1 1  -21  -19   10 o   11.040   3.7209  ?   ?    11.040   3.7209      ?      ? 
1 1 1  -21  -19   11 o   25.501   2.7990  ?   ?    25.501   2.7990      ?      ? 
1 1 1  -21  -19   12 o   8.8857   2.9346  ?   ?    8.8857   2.9346      ?      ? 
1 1 1  -21  -19   13 o   9.3855   2.8425  ?   ?    9.3855   2.8425      ?      ? 
1 1 1  -21  -19   14 o   7.6699   3.2578  ?   ?    7.6699   3.2578      ?      ? 
1 1 1  -21  -19   15 o   10.699   2.1941  ?   ?    10.699   2.1941      ?      ? 
1 1 1  -21  -19   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -18    1 o   61.702   2.1999   60.575   3.5407   62.828   2.6119 -2.253464 4.399849 
1 1 1  -21  -18    2 f   56.133   1.5574   59.069   2.3917   53.196   1.9956 5.873100 3.114899 
1 1 1  -21  -18    3 o   12.053   3.8053  ?   ?    12.053   3.8053      ?      ? 
1 1 1  -21  -18    4 o   26.850   2.0154  ?   ?    26.850   2.0154      ?      ? 
1 1 1  -21  -18    5 o   74.213   3.7493  ?   ?    74.213   3.7493      ?      ? 
1 1 1  -21  -18    6 o   52.793   3.1959  ?   ?    52.793   3.1959      ?      ? 
1 1 1  -21  -18    7 o   36.330   2.2769  ?   ?    36.330   2.2769      ?      ? 
1 1 1  -21  -18    8 o   15.504   3.2389  ?   ?    15.504   3.2389      ?      ? 
1 1 1  -21  -18    9 f   9.2583   3.3757  ?   ?    9.2583   3.3757      ?      ? 
1 1 1  -21  -18   10 o   23.010   3.2604  ?   ?    23.010   3.2604      ?      ? 
1 1 1  -21  -18   11 o   15.632   1.4385  ?   ?    15.632   1.4385      ?      ? 
1 1 1  -21  -18   12 o   9.9134   1.8197  ?   ?    9.9134   1.8197      ?      ? 
1 1 1  -21  -18   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -18   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -18   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -18   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17    1 o   87.194   2.7460   83.136   4.7719   91.253   2.7185 -8.116493 5.491922 
1 1 1  -21  -17    2 o   32.560   1.5716   31.680   2.3271   33.440   2.1128 -1.760284 3.143116 
1 1 1  -21  -17    3 o   24.252   1.9177  ?   ?    24.252   1.9177      ?      ? 
1 1 1  -21  -17    4 o   35.864   1.7170  ?   ?    35.864   1.7170      ?      ? 
1 1 1  -21  -17    5 o   42.019   1.7228  ?   ?    42.019   1.7228      ?      ? 
1 1 1  -21  -17    6 o   20.904   2.4548  ?   ?    20.904   2.4548      ?      ? 
1 1 1  -21  -17    7 o   21.970   2.1146  ?   ?    21.970   2.1146      ?      ? 
1 1 1  -21  -17    8 o   11.208   2.6053  ?   ?    11.208   2.6053      ?      ? 
1 1 1  -21  -17    9 o   20.201   1.8773  ?   ?    20.201   1.8773      ?      ? 
1 1 1  -21  -17   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -17   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16    1 o   72.593   2.3068   66.403   3.4815   78.782   3.0272 -12.37891 4.613566 
1 1 1  -21  -16    2 o   32.940   1.5777   29.355   2.6982   36.525   1.6359 -7.169847 3.155413 
1 1 1  -21  -16    3 o   18.681   1.5516   19.670   2.1948   17.693   2.1938 1.977015 3.103222 
1 1 1  -21  -16    4 o   20.232   2.0365  ?   ?    20.232   2.0365      ?      ? 
1 1 1  -21  -16    5 o   16.706   2.1485  ?   ?    16.706   2.1485      ?      ? 
1 1 1  -21  -16    6 o   13.073   4.0428  ?   ?    13.073   4.0428      ?      ? 
1 1 1  -21  -16    7 o   5.8752   2.5722  ?   ?    5.8752   2.5722      ?      ? 
1 1 1  -21  -16    8 o   6.5764   2.3842  ?   ?    6.5764   2.3842      ?      ? 
1 1 1  -21  -16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -16   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15    1 o   12.842   2.8740   16.013   4.0129   9.6716   4.1153 6.340947 5.747983 
1 1 1  -21  -15    2 o   95.293   3.0868   87.876   4.8408  102.709   3.8315 -14.83315 6.173625 
1 1 1  -21  -15    3 o   47.260   1.7572   44.542   3.0683   49.977   1.7136 -5.435139 3.514392 
1 1 1  -21  -15    4 o   42.478   1.5037  ?   ?    42.478   1.5037      ?      ? 
1 1 1  -21  -15    5 o   6.2152   2.8509  ?   ?    6.2152   2.8509      ?      ? 
1 1 1  -21  -15    6 o   38.145   1.9379  ?   ?    38.145   1.9379      ?      ? 
1 1 1  -21  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -15   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14    1 o   28.465   2.1370   27.627   2.9904   29.303   3.0536 -1.675919 4.273972 
1 1 1  -21  -14    2 o   50.368   1.6904   47.325   2.6939   53.411   2.0427 -6.086391 3.380792 
1 1 1  -21  -14    3 o   62.853   2.2830   53.772   3.9787   71.934   2.2400 -18.16240 4.565918 
1 1 1  -21  -14    4 o   46.267   1.4592   46.744   2.3938   45.791   1.6695 0.9520721 2.918470 
1 1 1  -21  -14    5 o   35.773   1.6879  ?   ?    35.773   1.6879      ?      ? 
1 1 1  -21  -14    6 o   29.314   1.4011  ?   ?    29.314   1.4011      ?      ? 
1 1 1  -21  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -14   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13    1 o   11.818   2.9503   11.354   4.1417   12.281   4.2029 -0.9266329 5.900684 
1 1 1  -21  -13    2 o   19.949   2.0517   17.024   3.3775   22.874   2.3303 -5.849457 4.103364 
1 1 1  -21  -13    3 o   41.999   1.5107   41.025   2.5953   42.972   1.5469 -1.946617 3.021318 
1 1 1  -21  -13    4 o   39.145   1.2491   36.301   2.1061   41.989   1.3437 -5.687881 2.498236 
1 1 1  -21  -13    5 o   29.318   1.6117  ?   ?    29.318   1.6117      ?      ? 
1 1 1  -21  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -13   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12    1 o   68.149   2.8362   59.081   3.8890   77.217   4.1294 -18.13550 5.672445 
1 1 1  -21  -12    2 o   81.932   3.2541   79.620   4.7204   84.245   4.4805 -4.624901 6.508241 
1 1 1  -21  -12    3 o   98.507   4.0596   91.886   6.3530  105.128   5.0557 -13.24239 8.119151 
1 1 1  -21  -12    4 o   51.451   1.6644   46.910   2.9029   55.992   1.6290 -9.082520 3.328719 
1 1 1  -21  -12    5 o   16.799   1.2387   16.780   1.1928   16.818   2.1713 -0.3818130E-01 2.477350 
1 1 1  -21  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -12   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11    1 o   33.085   1.9063   32.044   2.9800   34.127   2.3781 -2.082916 3.812590 
1 1 1  -21  -11    2 o   67.514   2.3193   67.982   3.4304   67.046   3.1223 0.9359894 4.638576 
1 1 1  -21  -11    3 o   46.352   1.8640   39.128   3.0013   53.577   2.2112 -14.44922 3.727925 
1 1 1  -21  -11    4 o   20.274   1.4497   20.980   1.5837   19.568   2.4288 1.411646 2.899477 
1 1 1  -21  -11    5 o   22.730   1.2471   22.730   1.2471  ?   ?       ?      ? 
1 1 1  -21  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -11   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10    1 o  116.387   4.3537  109.857   6.5215  122.917   5.7698 -13.06039 8.707487 
1 1 1  -21  -10    2 o   72.499   2.5887   72.901   3.7232   72.097   3.5977 0.8033905 5.177408 
1 1 1  -21  -10    3 o   91.207   3.3598   87.170   5.0486   95.244   4.4346 -8.074471 6.719694 
1 1 1  -21  -10    4 o   53.485   1.9765   47.574   2.9955   59.396   2.5794 -11.82227 3.953066 
1 1 1  -21  -10    5 o   87.707   3.1143   87.707   3.1143  ?   ?       ?      ? 
1 1 1  -21  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21  -10   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9    1 o   37.392   2.0896   37.891   3.1721   36.893   2.7209 0.9976921 4.179135 
1 1 1  -21   -9    2 f   50.725   1.7688   51.195   2.1042   50.255   2.8439 0.9407806 3.537664 
1 1 1  -21   -9    3 o   70.265   2.5239   64.626   4.0150   75.903   3.0593 -11.27689 5.047748 
1 1 1  -21   -9    4 o   44.957   1.9001   39.788   2.9593   50.126   2.3842 -10.33714 3.800289 
1 1 1  -21   -9    5 o   42.698   1.7751   39.497   2.9114   45.899   2.0317 -6.402122 3.550228 
1 1 1  -21   -9    6 o   23.689   1.1134   23.689   1.1134  ?   ?       ?      ? 
1 1 1  -21   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -9   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8    1 o   20.740   2.8584   18.970   4.4712   22.510   3.5621 -3.539860 5.716703 
1 1 1  -21   -8    2 o   45.914   1.9048   44.615   2.7434   47.212   2.6433 -2.596603 3.809652 
1 1 1  -21   -8    3 o   73.195   2.3207   76.279   2.5979   70.111   3.8461 6.167656 4.641335 
1 1 1  -21   -8    4 o   27.010   1.8984   26.107   2.9922   27.914   2.3370 -1.807013 3.796740 
1 1 1  -21   -8    5 o   43.722   1.8829   38.963   2.9784   48.481   2.3045 -9.518368 3.765850 
1 1 1  -21   -8    6 o   28.529   2.1664   28.529   2.1664  ?   ?       ?      ? 
1 1 1  -21   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -8   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7    1 o   57.068   2.3776   59.169   3.6044   54.967   3.1016 4.202530 4.755200 
1 1 1  -21   -7    2 o   43.705   2.0780   45.689   2.9323   41.721   2.9452 3.967964 4.156045 
1 1 1  -21   -7    3 o   72.588   2.4812   76.913   3.2478   68.262   3.7519 8.650848 4.962370 
1 1 1  -21   -7    4 o   40.372   1.8834   38.730   2.9925   42.014   2.2876 -3.284599 3.766736 
1 1 1  -21   -7    5 o   29.055   1.4568   30.729   1.8294   27.381   2.2675 3.348680 2.913510 
1 1 1  -21   -7    6 o   58.773   2.4428   52.412   3.9121   65.134   2.9266 -12.72146 4.885675 
1 1 1  -21   -7    7 f   40.411   1.3829   40.411   1.3829  ?   ?       ?      ? 
1 1 1  -21   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -7   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6    1 o   55.768   2.2088   57.101   3.1172   54.435   3.1302 2.665897 4.417551 
1 1 1  -21   -6    2 o   40.255   1.9982   41.393   3.0016   39.117   2.6384 2.276299 3.996360 
1 1 1  -21   -6    3 o   56.400   2.2372   55.731   3.4182   57.069   2.8872 -1.338226 4.474416 
1 1 1  -21   -6    4 o   76.345   2.8768   75.844   4.3451   76.846   3.7715 -1.001785 5.753615 
1 1 1  -21   -6    5 o   91.888   3.2428   90.588   4.8880   93.188   4.2626 -2.600410 6.485576 
1 1 1  -21   -6    6 o   20.271   2.1454   18.985   3.4437   21.558   2.5597 -2.572065 4.290858 
1 1 1  -21   -6    7 o   13.508   2.9088   13.508   2.9088  ?   ?       ?      ? 
1 1 1  -21   -6    8 o   26.992   0.8525   26.992   0.8525  ?   ?       ?      ? 
1 1 1  -21   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -6   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5    1 o   67.669   2.5307   67.763   3.4309   67.574   3.7211 0.1890259 5.061371 
1 1 1  -21   -5    2 o  136.669   4.5926  133.996   6.9329  139.341   6.0253 -5.345154 9.185265 
1 1 1  -21   -5    3 o  106.079   4.0624   95.844   6.1612  116.315   5.2964 -20.47134 8.124798 
1 1 1  -21   -5    4 o   46.344   1.9330   46.817   2.8764   45.870   2.5831 0.9477386 3.866083 
1 1 1  -21   -5    5 o   32.333   1.9668   30.010   3.2228   34.657   2.2556 -4.646776 3.933682 
1 1 1  -21   -5    6 o   38.021   1.7938   36.747   2.8103   39.295   2.2300 -2.548214 3.587537 
1 1 1  -21   -5    7 o   48.553   1.6778   47.055   2.5687   50.050   2.1590 -2.995159 3.355573 
1 1 1  -21   -5    8 o   46.198   1.2000   46.645   1.3621   45.751   1.9761 0.8942032 2.400073 
1 1 1  -21   -5    9 o   26.717   1.4216   26.717   1.4216  ?   ?       ?      ? 
1 1 1  -21   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -5   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4    1 o   43.418   2.5061   43.731   3.6042   43.105   3.4831 0.6262779 5.012208 
1 1 1  -21   -4    2 o   68.229   2.5854   68.101   3.7756   68.358   3.5331 -0.2567673 5.170882 
1 1 1  -21   -4    3 o   63.671   2.4460   57.250   3.9125   70.091   2.9365 -12.84134 4.891943 
1 1 1  -21   -4    4 o   44.448   1.6667   47.355   2.2759   41.541   2.4356 5.814140 3.333419 
1 1 1  -21   -4    5 o   69.753   2.5737   71.699   3.7883   67.807   3.4850 3.892281 5.147473 
1 1 1  -21   -4    6 o   11.770   3.1135   10.873   4.3297   12.668   4.4753 -1.795081 6.226924 
1 1 1  -21   -4    7 o   34.004   1.8904   32.410   3.0048   35.597   2.2946 -3.187031 3.780728 
1 1 1  -21   -4    8 o   23.734   1.2366   25.098   1.2855   22.371   2.1129 2.726820 2.473228 
1 1 1  -21   -4    9 o   6.5422   1.8761   7.1025   2.5514   5.9819   2.7513 1.120645 3.752231 
1 1 1  -21   -4   10 f   36.376   1.2279   36.376   1.2279  ?   ?       ?      ? 
1 1 1  -21   -4   11 o   11.106   2.0464   11.106   2.0464  ?   ?       ?      ? 
1 1 1  -21   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -4   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3    1 o   25.893   3.1704   24.723   4.7581   27.064   4.1911 -2.341742 6.340771 
1 1 1  -21   -3    2 o   69.143   2.6954   72.023   3.7565   66.264   3.8665 5.758926 5.390878 
1 1 1  -21   -3    3 o   42.060   2.3737   43.706   3.4890   40.414   3.2195 3.291996 4.747437 
1 1 1  -21   -3    4 o   77.105   2.7869   80.155   3.9334   74.056   3.9490 6.099480 5.573737 
1 1 1  -21   -3    5 o   85.169   3.1511   85.433   4.5753   84.906   4.3342 0.5274582 6.302297 
1 1 1  -21   -3    6 o   65.003   2.1682   67.466   2.5871   62.541   3.4801 4.925373 4.336416 
1 1 1  -21   -3    7 o   38.099   1.6433   39.356   2.1088   36.842   2.5208 2.514343 3.286567 
1 1 1  -21   -3    8 o   55.803   1.5362   56.117   1.8649   55.488   2.4417 0.6285934 3.072384 
1 1 1  -21   -3    9 o   12.497   2.1091   12.631   2.3696   12.364   3.4897 0.2668810 4.218161 
1 1 1  -21   -3   10 o   36.435   1.4798   36.435   1.4798  ?   ?       ?      ? 
1 1 1  -21   -3   11 o   33.864   1.7167   33.864   1.7167  ?   ?       ?      ? 
1 1 1  -21   -3   12 o   29.566   1.3499   29.566   1.3499  ?   ?       ?      ? 
1 1 1  -21   -3   13 o   23.675   1.3957   23.675   1.3957  ?   ?       ?      ? 
1 1 1  -21   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -3   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -2    1 o   42.678   2.4266   41.691   3.5835   43.665   3.2731 -1.974644 4.853279 
1 1 1  -21   -2    2 o   28.787   2.9035   26.480   4.3665   31.094   3.8283 -4.613836 5.807057 
1 1 1  -21   -2    3 o   26.726   2.8393   28.427   4.0532   25.025   3.9772 3.402164 5.678621 
1 1 1  -21   -2    4 o   66.588   2.5008   67.251   3.4246   65.925   3.6454 1.325516 5.001680 
1 1 1  -21   -2    5 o   45.642   1.8213   45.782   2.3856   45.502   2.7527 0.2798119 3.642583 
1 1 1  -21   -2    6 f   47.725   2.1291   48.419   3.1823   47.032   2.8295 1.386776 4.258278 
1 1 1  -21   -2    7 f   47.287   1.8643   47.971   2.2580   46.603   2.9671 1.367985 3.728582 
1 1 1  -21   -2    8 o   29.660   1.4193   29.547   1.7997   29.772   2.1952 -0.2254620 2.838621 
1 1 1  -21   -2    9 o   25.610   1.3744   24.817   1.5811   26.403   2.2486 -1.586685 2.748773 
1 1 1  -21   -2   10 o   15.699   1.8970   17.335   2.0575   14.064   3.1877 3.271117 3.794026 
1 1 1  -21   -2   11 o   16.762   2.2785   16.762   2.2785  ?   ?       ?      ? 
1 1 1  -21   -2   12 f   25.614   1.8563   25.614   1.8563  ?   ?       ?      ? 
1 1 1  -21   -2   13 o   16.390   1.9030   16.390   1.9030  ?   ?       ?      ? 
1 1 1  -21   -2   14 o   35.885   1.7838   35.885   1.7838  ?   ?       ?      ? 
1 1 1  -21   -2   15 o   12.651   2.0066   12.651   2.0066  ?   ?       ?      ? 
1 1 1  -21   -2   16 o   13.042   1.6311   13.042   1.6311  ?   ?       ?      ? 
1 1 1  -21   -2   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -2   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -2   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -2   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -2   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -2   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21   -1    1 o   97.211   3.7817   96.927   5.1393   97.495   5.5492 -0.5678864 7.563450 
1 1 1  -21   -1    2 o   31.510   2.7349   32.538   3.7754   30.481   3.9580 2.056702 5.469809 
1 1 1  -21   -1    3 o   82.589   3.2734   82.522   4.0682   82.656   5.1293 -0.1340942 6.546735 
1 1 1  -21   -1    4 o   49.125   2.5492   48.976   3.4570   49.274   3.7475 -0.2983475 5.098477 
1 1 1  -21   -1    5 o   52.394   2.3465   51.145   3.2534   53.642   3.3822 -2.496590 4.692979 
1 1 1  -21   -1    6 o   18.545   3.3912   15.749   5.1481   21.341   4.4157 -5.591626 6.782393 
1 1 1  -21   -1    7 o   11.695   2.9128   14.782   4.2556   8.6079   3.9784 6.173695 5.825622 
1 1 1  -21   -1    8 o   32.884   1.8536   33.895   3.1247   31.873   1.9948 2.021618 3.707141 
1 1 1  -21   -1    9 o   36.772   1.3263   36.848   1.8501   36.695   1.9008 0.1528587 2.652545 
1 1 1  -21   -1   10 o   24.572   1.4754   25.250   1.6893   23.893   2.4193 1.357412 2.950768 
1 1 1  -21   -1   11 o   47.482   2.0090   47.482   2.0090  ?   ?       ?      ? 
1 1 1  -21   -1   12 o   24.710   2.1915   24.710   2.1915  ?   ?       ?      ? 
1 1 1  -21   -1   13 o   41.054   2.1105   41.054   2.1105  ?   ?       ?      ? 
1 1 1  -21   -1   14 o   35.596   2.2272   35.596   2.2272  ?   ?       ?      ? 
1 1 1  -21   -1   15 o   23.838   1.9199   23.838   1.9199  ?   ?       ?      ? 
1 1 1  -21   -1   16 o   14.826   2.7916   14.826   2.7916  ?   ?       ?      ? 
1 1 1  -21   -1   17 o   43.632   2.2593   43.632   2.2593  ?   ?       ?      ? 
1 1 1  -21   -1   18 o   41.594   2.5624   41.594   2.5624  ?   ?       ?      ? 
1 1 1  -21   -1   19 o   8.9078   2.8601   8.9078   2.8601  ?   ?       ?      ? 
1 1 1  -21   -1   20 o   14.688   2.4089   14.688   2.4089  ?   ?       ?      ? 
1 1 1  -21   -1   21 o   8.1786   2.7382   8.1786   2.7382  ?   ?       ?      ? 
1 1 1  -21   -1   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -21    0    1 o   15.488   4.1871   15.379   6.1048   15.597   5.7322 -0.2182598 8.374157 
1 1 1  -21    0    2 o   58.141   2.6050   58.982   3.9705   57.301   3.3734 1.680637 5.210004 
1 1 1  -21    0    3 o   57.226   2.6882   55.527   3.6588   58.926   3.9394 -3.399464 5.376369 
1 1 1  -21    0    4 o   32.972   2.7296   37.421   3.7268   28.524   3.9892 8.897003 5.459188 
1 1 1  -21    0    5 o   50.287   2.4274   51.287   3.4905   49.286   3.3743 2.001236 4.854818 
1 1 1  -21    0    6 f   24.501   2.8719   24.779   4.6275   24.223   3.4025 0.5556698 5.743778 
1 1 1  -21    0    7 o   51.358   2.2858   52.953   3.1557   49.764   3.3077 3.189285 4.571586 
1 1 1  -21    0    8 o   41.088   2.1274   44.042   3.0793   38.133   2.9362 5.908630 4.254746 
1 1 1  -21    0    9 o   41.647   1.4309   41.937   1.6144   41.357   2.3630 0.5796623 2.861815 
1 1 1  -21    0   10 o   23.005   1.6362   22.187   1.9250   23.823   2.6464 -1.636696 3.272473 
1 1 1  -21    0   11 o   20.452   2.8607   21.196   2.4096   19.708   5.1893 1.487906 5.721395 
1 1 1  -21    0   12 o   35.113   1.9067   35.113   1.9067  ?   ?       ?      ? 
1 1 1  -21    0   13 o   57.764   2.3228   57.764   2.3228  ?   ?       ?      ? 
1 1 1  -21    0   14 o   27.772   2.1923   27.772   2.1923  ?   ?       ?      ? 
1 1 1  -21    0   15 o   16.232   4.1666   16.232   4.1666  ?   ?       ?      ? 
1 1 1  -21    0   16 o   46.666   2.5317   46.666   2.5317  ?   ?       ?      ? 
1 1 1  -21    0   17 o   33.923   2.4231   33.923   2.4231  ?   ?       ?      ? 
1 1 1  -21    0   18 o   11.733   3.5446   11.733   3.5446  ?   ?       ?      ? 
1 1 1  -21    0   19 o   8.1040   3.3282   8.1040   3.3282  ?   ?       ?      ? 
1 1 1  -21    0   20 o   15.186   3.2034   15.186   3.2034  ?   ?       ?      ? 
1 1 1  -21    0   21 o   19.290   2.5373   19.290   2.5373  ?   ?       ?      ? 
1 1 1  -21    0   22 o   24.058   2.5899   24.058   2.5899  ?   ?       ?      ? 
1 1 1  -21    1    1 o   93.478   3.5039   93.651   4.4538   93.305   5.4106 0.3460388 7.007868 
1 1 1  -21    1    2 o   55.099   2.8037   55.139   4.1058   55.059   3.8189 0.8023071E-01 5.607319 
1 1 1  -21    1    3 o   20.597   3.7386   19.808   5.3814   21.387   5.1913 -1.578283 7.477233 
1 1 1  -21    1    4 o   12.165   3.5050   11.612   4.7965   12.718   5.1121 -1.106089 7.009970 
1 1 1  -21    1    5 o   46.603   2.5765   47.219   3.6235   45.988   3.6639 1.231152 5.153082 
1 1 1  -21    1    6 o   30.118   2.7826   30.810   3.9561   29.426   3.9142 1.384295 5.565180 
1 1 1  -21    1    7 o   49.555   2.3557   44.190   3.2592   54.919   3.4021 -10.72975 4.711375 
1 1 1  -21    1    8 o   60.967   2.3705   59.340   3.7280   62.594   2.9288 -3.253113 4.740912 
1 1 1  -21    1    9 f   45.936   1.6351   45.575   1.8852   46.297   2.6721 -0.7220764 3.270158 
1 1 1  -21    1   10 o   50.298   1.6539   50.310   1.9701   50.286   2.6571 0.2320480E-01 3.307783 
1 1 1  -21    1   11 o   12.450   3.3202   9.5958   3.6577   15.304   5.5422 -5.708200 6.640436 
1 1 1  -21    1   12 o   35.637   2.2189   35.637   2.2189  ?   ?       ?      ? 
1 1 1  -21    1   13 o   10.789   3.7049   10.789   3.7049  ?   ?       ?      ? 
1 1 1  -21    1   14 o   20.057   2.8953   20.057   2.8953  ?   ?       ?      ? 
1 1 1  -21    1   15 o   17.167   3.5642   17.167   3.5642  ?   ?       ?      ? 
1 1 1  -21    1   16 o   20.484   2.7323   20.484   2.7323  ?   ?       ?      ? 
1 1 1  -21    1   17 o   25.654   2.2727   25.654   2.2727  ?   ?       ?      ? 
1 1 1  -21    1   18 o   30.194   2.2915   30.194   2.2915  ?   ?       ?      ? 
1 1 1  -21    1   19 o   10.891   3.8541   10.891   3.8541  ?   ?       ?      ? 
1 1 1  -21    1   20 o   12.794   4.4440   12.794   4.4440  ?   ?       ?      ? 
1 1 1  -21    1   21 o   16.649   3.8449   16.649   3.8449  ?   ?       ?      ? 
1 1 1  -21    2    1 o   15.193   3.9854   11.525   5.3287   18.861   5.9277 -7.336040 7.970712 
1 1 1  -21    2    2 o   25.532   3.7976   27.429   5.3608   23.634   5.3803 3.795097 7.595112 
1 1 1  -21    2    3 o   55.427   3.2829   44.724   5.3822   66.130   3.7604 -21.40553 6.565730 
1 1 1  -21    2    4 o   15.584   3.6215   19.437   5.2286   11.732   5.0124 7.705051 7.243052 
1 1 1  -21    2    5 o   40.561   2.6198   41.723   3.4687   39.400   3.9271 2.323349 5.239691 
1 1 1  -21    2    6 o   15.786   3.6645   15.979   5.3204   15.593   5.0407 0.3863420 7.329068 
1 1 1  -21    2    7 o   84.953   3.4133   86.574   4.8696   83.333   4.7844 3.241066 6.826669 
1 1 1  -21    2    8 o   89.659   3.2477   88.738   4.4518   90.580   4.7298 -1.841599 6.495392 
1 1 1  -21    2    9 o   34.242   1.6826   31.213   2.1312   37.272   2.6043 -6.059553 3.365182 
1 1 1  -21    2   10 o   27.373   1.7065   25.971   2.1521   28.776   2.6488 -2.804529 3.412901 
1 1 1  -21    2   11 o   16.255   3.1915   17.481   3.2116   15.029   5.5163 2.452462 6.383098 
1 1 1  -21    2   12 o   42.124   2.1740   40.908   2.3638   43.341   3.6494 -2.432781 4.348089 
1 1 1  -21    2   13 o   11.105   3.9928   11.105   3.9928  ?   ?       ?      ? 
1 1 1  -21    2   14 o   28.644   2.4541   28.644   2.4541  ?   ?       ?      ? 
1 1 1  -21    2   15 o   44.193   2.1343   44.193   2.1343  ?   ?       ?      ? 
1 1 1  -21    2   16 o   44.718   2.3176   44.718   2.3176  ?   ?       ?      ? 
1 1 1  -21    2   17 o   27.388   3.5384   27.388   3.5384  ?   ?       ?      ? 
1 1 1  -21    2   18 o   13.314   3.8067   13.314   3.8067  ?   ?       ?      ? 
1 1 1  -21    2   19 o   16.874   3.6058   16.874   3.6058  ?   ?       ?      ? 
1 1 1  -21    2   20 o   12.832   4.2941   12.832   4.2941  ?   ?       ?      ? 
1 1 1  -21    2   21 o   11.419   4.2782   11.419   4.2782  ?   ?       ?      ? 
1 1 1  -21    3    1 o   40.954   2.8244   43.614   4.0055   38.293   3.9832 5.321293 5.648892 
1 1 1  -21    3    2 o   23.384   4.1193   20.650   6.3606   26.117   5.2360 -5.466726 8.238507 
1 1 1  -21    3    3 o   19.004   3.9137   22.384   5.2821   15.624   5.7763 6.759860 7.827300 
1 1 1  -21    3    4 o   32.910   2.6929   32.958   3.8192   32.863   3.7973 0.9520721E-01 5.385700 
1 1 1  -21    3    5 o   16.614   3.6382   13.715   5.1526   19.514   5.1378 -5.799520 7.276475 
1 1 1  -21    3    6 o   25.818   3.1704   29.400   4.3202   22.237   4.6412 7.163126 6.340781 
1 1 1  -21    3    7 o   25.071   3.1627   23.892   5.1472   26.249   3.6765 -2.357153 6.325354 
1 1 1  -21    3    8 o   30.394   2.6270   26.772   4.3383   34.017   2.9636 -7.244537 5.253920 
1 1 1  -21    3    9 o   15.390   2.9155   13.320   3.6339   17.459   4.5602 -4.139301 5.831013 
1 1 1  -21    3   10 o   33.701   1.6357   34.000   1.9159   33.403   2.6516 0.5975647 3.271331 
1 1 1  -21    3   11 o   29.379   2.4691   28.984   2.1052   29.774   4.4670 -0.7901154 4.938183 
1 1 1  -21    3   12 o   34.798   2.0800   34.525   2.2845   35.071   3.4767 -0.5453873 4.160062 
1 1 1  -21    3   13 o   20.703   3.1290   20.703   3.1290  ?   ?       ?      ? 
1 1 1  -21    3   14 o   9.5474   3.8197   9.5474   3.8197  ?   ?       ?      ? 
1 1 1  -21    3   15 o   18.108   3.8602   18.108   3.8602  ?   ?       ?      ? 
1 1 1  -21    3   16 f   20.842   3.3314   20.842   3.3314  ?   ?       ?      ? 
1 1 1  -21    3   17 o   27.490   2.6434   27.490   2.6434  ?   ?       ?      ? 
1 1 1  -21    3   18 o   15.502   4.1008   15.502   4.1008  ?   ?       ?      ? 
1 1 1  -21    3   19 o   14.541   4.0521   14.541   4.0521  ?   ?       ?      ? 
1 1 1  -21    3   20 o   23.290   2.8034   23.290   2.8034  ?   ?       ?      ? 
1 1 1  -21    4    1 o   14.588   4.0414   13.940   5.5738   15.236   5.8537 -1.295313 8.082887 
1 1 1  -21    4    2 o   52.814   2.6502   54.291   3.8221   51.336   3.6723 2.955814 5.300364 
1 1 1  -21    4    3 o   55.532   2.8795   56.563   3.9254   54.500   4.2139 2.063110 5.758979 
1 1 1  -21    4    4 o   45.750   2.7946   40.367   4.1552   51.133   3.7382 -10.76559 5.589245 
1 1 1  -21    4    5 o   33.772   2.7563   30.799   4.4478   36.745   3.2567 -5.946220 5.512620 
1 1 1  -21    4    6 f   23.525   3.5278   26.550   5.0659   20.499   4.9110 6.051779 7.055605 
1 1 1  -21    4    7 o   20.013   3.8920   17.414   5.8776   22.611   5.1035 -5.197039 7.784068 
1 1 1  -21    4    8 o   17.444   3.8013   18.539   5.7197   16.349   5.0085 2.189730 7.602619 
1 1 1  -21    4    9 o   46.146   1.8942   45.519   2.0848   46.773   3.1631 -1.253983 3.788377 
1 1 1  -21    4   10 o   40.024   1.8473   39.920   1.9965   40.128   3.1087 -0.2083588 3.694617 
1 1 1  -21    4   11 o   34.454   2.4936   33.513   2.2305   35.395   4.4605 -1.882053 4.987153 
1 1 1  -21    4   12 o   38.354   2.3497   37.355   2.4797   39.352   3.9920 -1.997002 4.699480 
1 1 1  -21    4   13 o   31.562   2.4396   33.916   2.3757   29.209   4.2617 4.706726 4.879192 
1 1 1  -21    4   14 o   27.958   2.8313   27.958   2.8313  ?   ?       ?      ? 
1 1 1  -21    4   15 o   30.527   2.5143   30.527   2.5143  ?   ?       ?      ? 
1 1 1  -21    4   16 o   23.913   3.0781   23.913   3.0781  ?   ?       ?      ? 
1 1 1  -21    4   17 o   34.421   2.6535   34.421   2.6535  ?   ?       ?      ? 
1 1 1  -21    4   18 o   16.726   3.8780   16.726   3.8780  ?   ?       ?      ? 
1 1 1  -21    4   19 o   19.890   3.7071   19.890   3.7071  ?   ?       ?      ? 
1 1 1  -21    4   20 o   15.926   3.9354   15.926   3.9354  ?   ?       ?      ? 
1 1 1  -21    5    1 o   18.753   4.2713   21.521   5.9883   15.986   6.0924 5.535404 8.542678 
1 1 1  -21    5    2 o   25.189   3.9465   28.182   5.1653   22.196   5.9681 5.986488 7.892936 
1 1 1  -21    5    3 o   59.836   2.8702   60.093   4.1292   59.579   3.9878 0.5134697 5.740447 
1 1 1  -21    5    4 o   24.193   3.9690   23.180   6.1097   25.206   5.0679 -2.025661 7.938003 
1 1 1  -21    5    5 o   53.608   2.5196   54.465   3.9747   52.751   3.0975 1.713726 5.039124 
1 1 1  -21    5    6 f   17.840   3.8068   15.979   5.6541   19.701   5.0987 -3.721155 7.613514 
1 1 1  -21    5    7 o   13.073   3.7605   14.782   5.7875   11.364   4.8033 3.418166 7.521049 
1 1 1  -21    5    8 o   14.703   3.8832   15.681   5.8257   13.724   5.1359 1.957278 7.766336 
1 1 1  -21    5    9 o   11.584   3.3284   10.538   4.0471   12.631   5.2853 -2.092882 6.656797 
1 1 1  -21    5   10 o   23.328   2.2529   22.261   2.8255   24.395   3.5097 -2.134296 4.505734 
1 1 1  -21    5   11 o   33.469   2.3333   31.710   2.2843   35.229   4.0694 -3.519098 4.666654 
1 1 1  -21    5   12 o   28.014   3.0280   28.390   2.5497   27.638   5.4930 0.7521095 6.055934 
1 1 1  -21    5   13 o   23.261   3.4482   25.553   2.7952   20.969   6.3045 4.584419 6.896346 
1 1 1  -21    5   14 o   25.483   2.8557   25.483   2.8557  ?   ?       ?      ? 
1 1 1  -21    5   15 o   24.350   2.9903   24.350   2.9903  ?   ?       ?      ? 
1 1 1  -21    5   16 o   13.597   4.2747   13.597   4.2747  ?   ?       ?      ? 
1 1 1  -21    5   17 o   15.804   4.5288   15.804   4.5288  ?   ?       ?      ? 
1 1 1  -21    5   18 o   10.767   4.3043   10.767   4.3043  ?   ?       ?      ? 
1 1 1  -21    5   19 o   8.4780   3.7842   8.4780   3.7842  ?   ?       ?      ? 
1 1 1  -21    6    1 o   30.805   3.0831   30.118   4.9797   31.492   3.6365 -1.374239 6.166132 
1 1 1  -21    6    2 o   17.269   4.1984   15.564   5.7546   18.973   6.1149 -3.408940 8.396840 
1 1 1  -21    6    3 o   16.406   4.1883   13.526   5.8855   19.286   5.9607 -5.759515 8.376689 
1 1 1  -21    6    4 o   41.038   2.7684   40.664   4.1671   41.411   3.6457 -0.7469482 5.536803 
1 1 1  -21    6    5 o   35.047   2.9462   30.080   4.9071   40.015   3.2620 -9.935728 5.892399 
1 1 1  -21    6    6 o   21.455   3.8045   23.326   5.4910   19.584   5.2674 3.741901 7.608951 
1 1 1  -21    6    7 o   41.623   2.5586   42.369   3.8699   40.878   3.3480 1.490185 5.117152 
1 1 1  -21    6    8 o   12.958   3.7770   14.281   5.7396   11.636   4.9112 2.645350 7.554003 
1 1 1  -21    6    9 o   14.987   3.5056   11.177   3.9867   18.796   5.7674 -7.619524 7.011184 
1 1 1  -21    6   10 o   17.779   3.1326   18.652   3.8157   16.906   4.9692 1.746023 6.265209 
1 1 1  -21    6   11 o   24.132   3.0872   22.270   3.0117   25.994   5.3901 -3.724489 6.174420 
1 1 1  -21    6   12 o   16.526   3.5399   13.491   4.1946   19.561   5.7034 -6.069903 7.079746 
1 1 1  -21    6   13 o   15.608   3.6029   13.814   4.3725   17.401   5.7275 -3.587798 7.205750 
1 1 1  -21    6   14 o   16.248   4.3773   16.248   4.3773  ?   ?       ?      ? 
1 1 1  -21    6   15 o   21.640   3.3662   21.640   3.3662  ?   ?       ?      ? 
1 1 1  -21    6   16 o   12.804   4.2728   12.804   4.2728  ?   ?       ?      ? 
1 1 1  -21    6   17 o   28.733   2.9176   28.733   2.9176  ?   ?       ?      ? 
1 1 1  -21    6   18 o   14.986   4.5003   14.986   4.5003  ?   ?       ?      ? 
1 1 1  -21    6   19 o   32.362   3.6892   32.362   3.6892  ?   ?       ?      ? 
1 1 1  -21    7    1 f   14.931   4.2363   14.484   5.8912   15.378   6.0892 -0.8940945 8.472639 
1 1 1  -21    7    2 o   34.077   3.7676   27.759   6.3308   40.395   4.0867 -12.63577 7.535245 
1 1 1  -21    7    3 o   48.831   2.8245   51.335   4.1356   46.327   3.8482 5.007664 5.649069 
1 1 1  -21    7    4 o   18.407   4.1649   17.171   6.1636   19.644   5.6031 -2.473885 8.329762 
1 1 1  -21    7    5 o   38.922   2.8613   38.807   4.4964   39.037   3.5400 -0.2303009 5.722655 
1 1 1  -21    7    6 o   12.061   3.6460   11.304   5.0641   12.818   5.2467 -1.514234 7.291980 
1 1 1  -21    7    7 o   29.485   3.3118   26.683   5.5843   32.287   3.5620 -5.604124 6.623559 
1 1 1  -21    7    8 o   14.528   3.9706   14.363   5.8906   14.693   5.3257 -0.3301392 7.941189 
1 1 1  -21    7    9 o   11.683   3.2359   10.194   3.9088   13.172   5.1579 -2.978578 6.471711 
1 1 1  -21    7   10 o   40.484   1.9442   39.954   2.3557   41.015   3.0936 -1.061142 3.888384 
1 1 1  -21    7   11 o   36.177   2.5146   36.913   2.3555   35.441   4.4436 1.471943 5.029291 
1 1 1  -21    7   12 o   31.035   2.9210   33.167   3.5489   28.902   4.6405 4.265305 5.841941 
1 1 1  -21    7   13 o   24.737   3.3023   27.307   3.0927   22.167   5.8357 5.139570 6.604606 
1 1 1  -21    7   14 o   23.634   3.4311   23.616   3.4598   23.652   5.9262 -0.3549576E-01 6.862229 
1 1 1  -21    7   15 o   37.206   2.7093   37.206   2.7093  ?   ?       ?      ? 
1 1 1  -21    7   16 o   40.315   2.7181   40.315   2.7181  ?   ?       ?      ? 
1 1 1  -21    7   17 o   33.823   3.1815   33.823   3.1815  ?   ?       ?      ? 
1 1 1  -21    7   18 o   31.521   3.5954   31.521   3.5954  ?   ?       ?      ? 
1 1 1  -21    8    1 o   13.572   4.1337   12.911   5.7272   14.233   5.9622 -1.321850 8.267339 
1 1 1  -21    8    2 o   42.416   3.1847   40.504   4.9816   44.328   3.9690 -3.823952 6.369388 
1 1 1  -21    8    3 o   30.065   3.8391   26.071   6.4468   34.060   4.1704 -7.989040 7.678142 
1 1 1  -21    8    4 o   21.946   4.3140   21.858   6.6181   22.035   5.5358 -0.1772690 8.628081 
1 1 1  -21    8    5 o   18.349   3.9088   18.491   6.0649   18.207   4.9326 0.2836113 7.817523 
1 1 1  -21    8    6 o   32.523   3.0207   30.183   4.8549   34.864   3.5955 -4.681219 6.041358 
1 1 1  -21    8    7 o   20.312   4.1414   18.459   6.4605   22.165   5.1832 -3.705923 8.282732 
1 1 1  -21    8    8 o   43.599   2.7491   42.913   4.3501   44.285   3.3624 -1.372143 5.498113 
1 1 1  -21    8    9 o   16.546   3.0547   20.657   3.3098   12.435   5.1353 8.221897 6.109470 
1 1 1  -21    8   10 o   35.993   2.0199   35.045   2.4493   36.942   3.2126 -1.897861 4.039808 
1 1 1  -21    8   11 o   36.808   2.7422   38.884   2.4574   34.731   4.9031 4.152409 5.484461 
1 1 1  -21    8   12 o   35.544   2.6788   35.819   2.7488   35.268   4.5986 0.5507240 5.357536 
1 1 1  -21    8   13 o   35.003   2.5599   36.577   2.4873   33.430   4.4750 3.147282 5.119825 
1 1 1  -21    8   14 o   44.794   2.5663   42.314   2.7534   47.274   4.3314 -4.960030 5.132533 
1 1 1  -21    8   15 o   30.929   2.7745   30.929   2.7745  ?   ?       ?      ? 
1 1 1  -21    8   16 o   12.040   4.5029   12.040   4.5029  ?   ?       ?      ? 
1 1 1  -21    8   17 o   11.493   4.5174   11.493   4.5174  ?   ?       ?      ? 
1 1 1  -21    9    1 o   18.893   4.9476   18.631   6.7119   19.155   7.2709 -0.5234776 9.895206 
1 1 1  -21    9    2 o   24.019   4.7943   21.476   6.5589   26.562   6.9945 -5.085676 9.588674 
1 1 1  -21    9    3 o   22.826   4.3996   24.019   6.6480   21.634   5.7646 2.384768 8.799179 
1 1 1  -21    9    4 o   30.528   3.7237   29.022   6.1393   32.034   4.2159 -3.011732 7.447494 
1 1 1  -21    9    5 o   16.330   4.3438   19.106   6.6880   13.555   5.5450 5.550137 8.687688 
1 1 1  -21    9    6 o   42.859   2.8561   42.526   4.3587   43.191   3.6920 -0.6645164 5.712169 
1 1 1  -21    9    7 o   35.859   2.9299   38.062   4.2388   33.656   4.0461 4.405838 5.859855 
1 1 1  -21    9    8 o   35.350   2.2967   37.285   2.5321   33.414   3.8325 3.871120 4.593472 
1 1 1  -21    9    9 f   12.596   3.5277   12.136   4.6367   13.056   5.3178 -0.9196730 7.055304 
1 1 1  -21    9   10 o   31.131   2.2849   27.749   3.0365   34.512   3.4152 -6.763063 4.569858 
1 1 1  -21    9   11 o   47.659   2.7952   47.758   2.4499   47.560   5.0250 0.1980629 5.590436 
1 1 1  -21    9   12 o   22.626   3.6659   24.414   3.6529   20.838   6.3571 3.575432 7.331865 
1 1 1  -21    9   13 o   15.834   3.9222   14.027   4.8104   17.641   6.1964 -3.613325 7.844439 
1 1 1  -21    9   14 o   43.203   2.6146   43.237   2.7540   43.169   4.4453 0.6827545E-01 5.229288 
1 1 1  -21    9   15 o   20.605   4.4250   20.605   4.4250  ?   ?       ?      ? 
1 1 1  -21   10    1 o   19.195   5.4441   19.979   8.1155   18.412   7.2589 1.567247 10.88821 
1 1 1  -21   10    2 o   13.178   4.2278   12.848   5.7706   13.507   6.1804 -0.6589317 8.455594 
1 1 1  -21   10    3 o   16.692   4.7689   15.946   6.3920   17.438   7.0789 -1.491960 9.537765 
1 1 1  -21   10    4 o   17.338   4.8061   15.226   6.1980   19.450   7.3471 -4.223583 9.612273 
1 1 1  -21   10    5 o   14.610   4.5017   13.523   6.3576   15.697   6.3752 -2.174405 9.003457 
1 1 1  -21   10    6 o   16.926   4.3556   20.742   6.7877   13.109   5.4598 7.633004 8.711107 
1 1 1  -21   10    7 o   35.927   3.0106   37.777   4.9810   34.077   3.3831 3.699451 6.021274 
1 1 1  -21   10    8 o   33.687   2.5093   35.713   2.5664   31.662   4.3129 4.051298 5.018662 
1 1 1  -21   10    9 f   12.970   3.4803   13.098   4.4695   12.842   5.3361 0.2560043 6.960670 
1 1 1  -21   10   10 o   25.108   3.0207   29.252   2.9750   20.965   5.2580 8.286989 6.041342 
1 1 1  -21   10   11 o   27.698   3.3189   25.132   3.4764   30.264   5.6547 -5.131506 6.637831 
1 1 1  -21   10   12 o   20.625   4.1568   23.962   5.2905   17.288   6.4129 6.673014 8.313553 
1 1 1  -21   10   13 o   38.411   2.6878   37.034   2.9374   39.787   4.5022 -2.753105 5.375682 
1 1 1  -21   11    1 o   15.708   4.7326   18.336   7.9228   13.080   5.1786 5.255810 9.465131 
1 1 1  -21   11    2 o   19.966   5.5890   19.716   8.1738   20.215   7.6247 -0.4996815 11.17799 
1 1 1  -21   11    3 o   16.049   5.0117   17.513   7.6069   14.586   6.5272 2.926810 10.02339 
1 1 1  -21   11    4 o   28.236   5.3743   34.154   7.6924   22.318   7.5074 11.83581 10.74862 
1 1 1  -21   11    5 o   17.145   4.7899   15.299   6.1744   18.990   7.3246 -3.690540 9.579792 
1 1 1  -21   11    6 o   17.824   4.6264   18.540   6.5279   17.108   6.5576 1.432434 9.252895 
1 1 1  -21   11    7 o   13.373   4.2699   14.842   6.5466   11.904   5.4836 2.937412 8.539816 
1 1 1  -21   11    8 o   15.057   4.0197   12.989   4.7644   17.125   6.4754 -4.135084 8.039310 
1 1 1  -21   11    9 o   21.780   3.3612   24.406   3.5058   19.154   5.7360 5.252064 6.722479 
1 1 1  -21   11   10 o   13.446   3.5341   9.8331   4.3691   17.059   5.5560 -7.226099 7.068136 
1 1 1  -21   11   11 o   13.562   3.8643   12.667   4.6545   14.457   6.1697 -1.789732 7.728508 
1 1 1  -21   12    1 o   19.924   4.1023   16.343   6.3854   23.505   5.1517 -7.162537 8.204527 
1 1 1  -21   12    2 o   14.643   4.4939   12.488   5.5222   16.798   7.0911 -4.309662 8.987720 
1 1 1  -21   12    3 o   14.206   4.4328   13.807   5.9415   14.606   6.5800 -0.7983332 8.865537 
1 1 1  -21   12    4 o   15.851   4.6098   16.728   6.3584   14.975   6.6763 1.753457 9.219653 
1 1 1  -21   12    5 o   23.829   5.4133   28.078   8.0382   19.580   7.2527 8.498322 10.82657 
1 1 1  -21   12    6 o   22.165   4.0976   17.681   7.2611   26.648   3.7995 -8.966873 8.195117 
1 1 1  -21   12    7 o   17.041   4.8230   17.051   7.0605   17.031   6.5723 0.2036667E-01 9.646012 
1 1 1  -20  -29    1 f   18.616   5.6156  ?   ?    18.616   5.6156      ?      ? 
1 1 1  -20  -29    2 o   25.066   5.9192  ?   ?    25.066   5.9192      ?      ? 
1 1 1  -20  -28    1 o   16.284   5.4144  ?   ?    16.284   5.4144      ?      ? 
1 1 1  -20  -28    2 o   11.267   5.1929  ?   ?    11.267   5.1929      ?      ? 
1 1 1  -20  -28    3 o   9.4277   4.2704  ?   ?    9.4277   4.2704      ?      ? 
1 1 1  -20  -28    4 o   14.796   5.2259  ?   ?    14.796   5.2259      ?      ? 
1 1 1  -20  -28    5 o   10.775   4.6460  ?   ?    10.775   4.6460      ?      ? 
1 1 1  -20  -27    1 o   41.137   3.4609  ?   ?    41.137   3.4609      ?      ? 
1 1 1  -20  -27    2 o   25.327   4.5524  ?   ?    25.327   4.5524      ?      ? 
1 1 1  -20  -27    3 o   15.878   5.1687  ?   ?    15.878   5.1687      ?      ? 
1 1 1  -20  -27    4 o   16.455   5.0031  ?   ?    16.455   5.0031      ?      ? 
1 1 1  -20  -27    5 o   19.115   4.6323  ?   ?    19.115   4.6323      ?      ? 
1 1 1  -20  -27    6 o   8.8137   4.0654  ?   ?    8.8137   4.0654      ?      ? 
1 1 1  -20  -26    1 o   12.046   4.6808  ?   ?    12.046   4.6808      ?      ? 
1 1 1  -20  -26    2 o   16.706   5.2206  ?   ?    16.706   5.2206      ?      ? 
1 1 1  -20  -26    3 o   14.680   4.9166  ?   ?    14.680   4.9166      ?      ? 
1 1 1  -20  -26    4 o   22.213   5.5784  ?   ?    22.213   5.5784      ?      ? 
1 1 1  -20  -26    5 o   14.436   4.8395  ?   ?    14.436   4.8395      ?      ? 
1 1 1  -20  -26    6 o   25.395   3.6615  ?   ?    25.395   3.6615      ?      ? 
1 1 1  -20  -26    7 o   21.775   5.4683  ?   ?    21.775   5.4683      ?      ? 
1 1 1  -20  -26    8 o   14.062   5.0563  ?   ?    14.062   5.0563      ?      ? 
1 1 1  -20  -25    1 o   29.209   3.0024  ?   ?    29.209   3.0024      ?      ? 
1 1 1  -20  -25    2 o   40.781   2.9270  ?   ?    40.781   2.9270      ?      ? 
1 1 1  -20  -25    3 o   12.186   4.6667  ?   ?    12.186   4.6667      ?      ? 
1 1 1  -20  -25    4 o   18.223   4.4850  ?   ?    18.223   4.4850      ?      ? 
1 1 1  -20  -25    5 o   9.3500   4.1469  ?   ?    9.3500   4.1469      ?      ? 
1 1 1  -20  -25    6 o   13.263   4.5567  ?   ?    13.263   4.5567      ?      ? 
1 1 1  -20  -25    7 o   18.253   4.2544  ?   ?    18.253   4.2544      ?      ? 
1 1 1  -20  -25    8 o   15.940   6.1432  ?   ?    15.940   6.1432      ?      ? 
1 1 1  -20  -25    9 o   19.172   4.7621  ?   ?    19.172   4.7621      ?      ? 
1 1 1  -20  -25   10 o   16.462   4.9603  ?   ?    16.462   4.9603      ?      ? 
1 1 1  -20  -24    1 o   32.262   2.9244  ?   ?    32.262   2.9244      ?      ? 
1 1 1  -20  -24    2 o   25.091   3.4540  ?   ?    25.091   3.4540      ?      ? 
1 1 1  -20  -24    3 f   20.888   4.2802  ?   ?    20.888   4.2802      ?      ? 
1 1 1  -20  -24    4 o   13.532   4.6720  ?   ?    13.532   4.6720      ?      ? 
1 1 1  -20  -24    5 f   25.127   3.4724  ?   ?    25.127   3.4724      ?      ? 
1 1 1  -20  -24    6 o   18.932   4.0693  ?   ?    18.932   4.0693      ?      ? 
1 1 1  -20  -24    7 o   18.501   5.1216  ?   ?    18.501   5.1216      ?      ? 
1 1 1  -20  -24    8 o   26.300   3.3042  ?   ?    26.300   3.3042      ?      ? 
1 1 1  -20  -24    9 o   19.072   4.1045  ?   ?    19.072   4.1045      ?      ? 
1 1 1  -20  -24   10 o   24.082   3.5700  ?   ?    24.082   3.5700      ?      ? 
1 1 1  -20  -24   11 o   11.897   4.6014  ?   ?    11.897   4.6014      ?      ? 
1 1 1  -20  -23    1 o   14.084   4.5560  ?   ?    14.084   4.5560      ?      ? 
1 1 1  -20  -23    2 o   24.222   3.1832  ?   ?    24.222   3.1832      ?      ? 
1 1 1  -20  -23    3 o   13.083   4.3687  ?   ?    13.083   4.3687      ?      ? 
1 1 1  -20  -23    4 o   11.237   4.4237  ?   ?    11.237   4.4237      ?      ? 
1 1 1  -20  -23    5 o   23.262   4.6115  ?   ?    23.262   4.6115      ?      ? 
1 1 1  -20  -23    6 o   35.102   2.6649  ?   ?    35.102   2.6649      ?      ? 
1 1 1  -20  -23    7 o   31.072   3.3479  ?   ?    31.072   3.3479      ?      ? 
1 1 1  -20  -23    8 o   8.9115   3.9298  ?   ?    8.9115   3.9298      ?      ? 
1 1 1  -20  -23    9 o   15.634   5.7921  ?   ?    15.634   5.7921      ?      ? 
1 1 1  -20  -23   10 o   15.138   4.1975  ?   ?    15.138   4.1975      ?      ? 
1 1 1  -20  -23   11 o   21.145   5.3579  ?   ?    21.145   5.3579      ?      ? 
1 1 1  -20  -23   12 o   18.174   4.4344  ?   ?    18.174   4.4344      ?      ? 
1 1 1  -20  -22    1 o   42.907   2.5283  ?   ?    42.907   2.5283      ?      ? 
1 1 1  -20  -22    2 o   11.596   4.3652  ?   ?    11.596   4.3652      ?      ? 
1 1 1  -20  -22    3 f   14.136   4.1747  ?   ?    14.136   4.1747      ?      ? 
1 1 1  -20  -22    4 o   24.195   4.9354  ?   ?    24.195   4.9354      ?      ? 
1 1 1  -20  -22    5 o   34.110   2.5474  ?   ?    34.110   2.5474      ?      ? 
1 1 1  -20  -22    6 o   41.776   2.8434  ?   ?    41.776   2.8434      ?      ? 
1 1 1  -20  -22    7 o   22.645   3.0232  ?   ?    22.645   3.0232      ?      ? 
1 1 1  -20  -22    8 o   12.738   4.3934  ?   ?    12.738   4.3934      ?      ? 
1 1 1  -20  -22    9 o   10.163   4.1428  ?   ?    10.163   4.1428      ?      ? 
1 1 1  -20  -22   10 o   17.366   3.8578  ?   ?    17.366   3.8578      ?      ? 
1 1 1  -20  -22   11 o   11.635   4.2703  ?   ?    11.635   4.2703      ?      ? 
1 1 1  -20  -22   12 o   11.713   4.2869  ?   ?    11.713   4.2869      ?      ? 
1 1 1  -20  -22   13 o   14.980   5.3828  ?   ?    14.980   5.3828      ?      ? 
1 1 1  -20  -22   14 o   11.550   4.1130  ?   ?    11.550   4.1130      ?      ? 
1 1 1  -20  -21    1 o   44.316   2.4681  ?   ?    44.316   2.4681      ?      ? 
1 1 1  -20  -21    2 o   16.681   4.0935  ?   ?    16.681   4.0935      ?      ? 
1 1 1  -20  -21    3 o   9.2796   4.0080  ?   ?    9.2796   4.0080      ?      ? 
1 1 1  -20  -21    4 o   37.937   2.4930  ?   ?    37.937   2.4930      ?      ? 
1 1 1  -20  -21    5 o   68.942   3.1011  ?   ?    68.942   3.1011      ?      ? 
1 1 1  -20  -21    6 o   43.796   2.8538  ?   ?    43.796   2.8538      ?      ? 
1 1 1  -20  -21    7 o   32.029   2.7459  ?   ?    32.029   2.7459      ?      ? 
1 1 1  -20  -21    8 o   8.3884   3.7659  ?   ?    8.3884   3.7659      ?      ? 
1 1 1  -20  -21    9 o   26.839   2.9083  ?   ?    26.839   2.9083      ?      ? 
1 1 1  -20  -21   10 o   35.419   2.6029  ?   ?    35.419   2.6029      ?      ? 
1 1 1  -20  -21   11 o   25.211   3.1067  ?   ?    25.211   3.1067      ?      ? 
1 1 1  -20  -21   12 o   17.720   3.7599  ?   ?    17.720   3.7599      ?      ? 
1 1 1  -20  -21   13 o   26.847   2.4960  ?   ?    26.847   2.4960      ?      ? 
1 1 1  -20  -21   14 o   11.742   3.8112  ?   ?    11.742   3.8112      ?      ? 
1 1 1  -20  -21   15 o   8.0750   3.5749  ?   ?    8.0750   3.5749      ?      ? 
1 1 1  -20  -20    1 f   58.267   2.8186  ?   ?    58.267   2.8186      ?      ? 
1 1 1  -20  -20    2 o   40.690   2.3842  ?   ?    40.690   2.3842      ?      ? 
1 1 1  -20  -20    3 o   35.988   2.7456  ?   ?    35.988   2.7456      ?      ? 
1 1 1  -20  -20    4 o   43.465   2.1616  ?   ?    43.465   2.1616      ?      ? 
1 1 1  -20  -20    5 o   64.139   2.4729  ?   ?    64.139   2.4729      ?      ? 
1 1 1  -20  -20    6 o   40.346   2.7862  ?   ?    40.346   2.7862      ?      ? 
1 1 1  -20  -20    7 o   51.731   2.5771  ?   ?    51.731   2.5771      ?      ? 
1 1 1  -20  -20    8 o   33.616   2.3852  ?   ?    33.616   2.3852      ?      ? 
1 1 1  -20  -20    9 o   12.063   4.1926  ?   ?    12.063   4.1926      ?      ? 
1 1 1  -20  -20   10 o   47.562   2.4725  ?   ?    47.562   2.4725      ?      ? 
1 1 1  -20  -20   11 o   37.367   2.2018  ?   ?    37.367   2.2018      ?      ? 
1 1 1  -20  -20   12 o   8.8334   3.5485  ?   ?    8.8334   3.5485      ?      ? 
1 1 1  -20  -20   13 o   11.961   3.5431  ?   ?    11.961   3.5431      ?      ? 
1 1 1  -20  -20   14 o   12.693   4.7935  ?   ?    12.693   4.7935      ?      ? 
1 1 1  -20  -20   15 o   8.2194   3.4422  ?   ?    8.2194   3.4422      ?      ? 
1 1 1  -20  -20   16 o   8.8623   3.3606  ?   ?    8.8623   3.3606      ?      ? 
1 1 1  -20  -19    1 o   37.411   1.7251   38.936   2.6466   35.885   2.2135 3.051037 3.450262 
1 1 1  -20  -19    2 o   53.315   2.0702  ?   ?    53.315   2.0702      ?      ? 
1 1 1  -20  -19    3 o   47.528   2.2682  ?   ?    47.528   2.2682      ?      ? 
1 1 1  -20  -19    4 o   20.436   2.4726  ?   ?    20.436   2.4726      ?      ? 
1 1 1  -20  -19    5 o   30.868   1.8148  ?   ?    30.868   1.8148      ?      ? 
1 1 1  -20  -19    6 f   51.113   2.5776  ?   ?    51.113   2.5776      ?      ? 
1 1 1  -20  -19    7 o   17.634   3.7769  ?   ?    17.634   3.7769      ?      ? 
1 1 1  -20  -19    8 o   8.8085   3.7088  ?   ?    8.8085   3.7088      ?      ? 
1 1 1  -20  -19    9 o   42.175   2.6946  ?   ?    42.175   2.6946      ?      ? 
1 1 1  -20  -19   10 o   39.709   2.8349  ?   ?    39.709   2.8349      ?      ? 
1 1 1  -20  -19   11 o   20.986   2.7943  ?   ?    20.986   2.7943      ?      ? 
1 1 1  -20  -19   12 o   17.509   2.6078  ?   ?    17.509   2.6078      ?      ? 
1 1 1  -20  -19   13 o   11.526   3.3653  ?   ?    11.526   3.3653      ?      ? 
1 1 1  -20  -19   14 f   9.7039   3.4985  ?   ?    9.7039   3.4985      ?      ? 
1 1 1  -20  -19   15 o   14.363   2.7276  ?   ?    14.363   2.7276      ?      ? 
1 1 1  -20  -19   16 o   8.4600   3.2317  ?   ?    8.4600   3.2317      ?      ? 
1 1 1  -20  -18    1 o   86.764   2.7152   86.193   4.0258   87.335   3.6444 -1.142601 5.430346 
1 1 1  -20  -18    2 o   32.228   1.8753  ?   ?    32.228   1.8753      ?      ? 
1 1 1  -20  -18    3 o   22.476   2.4403  ?   ?    22.476   2.4403      ?      ? 
1 1 1  -20  -18    4 o   30.833   1.9452  ?   ?    30.833   1.9452      ?      ? 
1 1 1  -20  -18    5 o   27.093   2.0798  ?   ?    27.093   2.0798      ?      ? 
1 1 1  -20  -18    6 o   39.048   1.8740  ?   ?    39.048   1.8740      ?      ? 
1 1 1  -20  -18    7 o   25.045   2.3865  ?   ?    25.045   2.3865      ?      ? 
1 1 1  -20  -18    8 f   16.761   3.0106  ?   ?    16.761   3.0106      ?      ? 
1 1 1  -20  -18    9 o   37.319   2.3952  ?   ?    37.319   2.3952      ?      ? 
1 1 1  -20  -18   10 o   26.150   2.2041  ?   ?    26.150   2.2041      ?      ? 
1 1 1  -20  -18   11 o   16.099   2.5556  ?   ?    16.099   2.5556      ?      ? 
1 1 1  -20  -18   12 o   18.299   2.6884  ?   ?    18.299   2.6884      ?      ? 
1 1 1  -20  -18   13 f   11.577   4.1365  ?   ?    11.577   4.1365      ?      ? 
1 1 1  -20  -18   14 o   18.294   2.3738  ?   ?    18.294   2.3738      ?      ? 
1 1 1  -20  -18   15 o   10.083   2.9682  ?   ?    10.083   2.9682      ?      ? 
1 1 1  -20  -18   16 o   10.344   3.6628  ?   ?    10.344   3.6628      ?      ? 
1 1 1  -20  -18   17 f   5.5942   2.3526  ?   ?    5.5942   2.3526      ?      ? 
1 1 1  -20  -17    1 o   22.115   1.9203   20.529   3.2298   23.701   2.0781 -3.172045 3.840608 
1 1 1  -20  -17    2 o   58.607   1.8578   54.548   3.1312   62.666   2.0002 -8.117699 3.715500 
1 1 1  -20  -17    3 f   48.074   2.0024  ?   ?    48.074   2.0024      ?      ? 
1 1 1  -20  -17    4 o   23.449   2.2171  ?   ?    23.449   2.2171      ?      ? 
1 1 1  -20  -17    5 o   92.161   3.0152  ?   ?    92.161   3.0152      ?      ? 
1 1 1  -20  -17    6 o   68.571   2.6153  ?   ?    68.571   2.6153      ?      ? 
1 1 1  -20  -17    7 o   64.322   3.2371  ?   ?    64.322   3.2371      ?      ? 
1 1 1  -20  -17    8 o   29.775   2.1316  ?   ?    29.775   2.1316      ?      ? 
1 1 1  -20  -17    9 f   47.749   2.5127  ?   ?    47.749   2.5127      ?      ? 
1 1 1  -20  -17   10 o   14.143   3.3865  ?   ?    14.143   3.3865      ?      ? 
1 1 1  -20  -17   11 f   25.284   2.1515  ?   ?    25.284   2.1515      ?      ? 
1 1 1  -20  -17   12 o   15.541   1.1411  ?   ?    15.541   1.1411      ?      ? 
1 1 1  -20  -17   13 o   9.9182   2.0295  ?   ?    9.9182   2.0295      ?      ? 
1 1 1  -20  -17   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -17   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -17   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -17   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -17   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16    1 o   29.368   1.7424   28.537   2.9791   30.200   1.8081 -1.663214 3.484819 
1 1 1  -20  -16    2 o   36.602   1.5511   35.140   2.6077   38.064   1.6805 -2.924549 3.102233 
1 1 1  -20  -16    3 o   40.132   1.6337  ?   ?    40.132   1.6337      ?      ? 
1 1 1  -20  -16    4 o   12.108   3.3262  ?   ?    12.108   3.3262      ?      ? 
1 1 1  -20  -16    5 f   72.351   2.2531  ?   ?    72.351   2.2531      ?      ? 
1 1 1  -20  -16    6 o   47.816   1.7393  ?   ?    47.816   1.7393      ?      ? 
1 1 1  -20  -16    7 o   13.741   2.1535  ?   ?    13.741   2.1535      ?      ? 
1 1 1  -20  -16    8 o   20.033   1.7638  ?   ?    20.033   1.7638      ?      ? 
1 1 1  -20  -16    9 o   19.842   1.6324  ?   ?    19.842   1.6324      ?      ? 
1 1 1  -20  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -16   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15    1 o   35.095   1.5991   33.515   2.7054   36.675   1.7058 -3.160263 3.198255 
1 1 1  -20  -15    2 f   33.357   1.5394   34.464   2.5123   32.250   1.7797 2.213486 3.078788 
1 1 1  -20  -15    3 o   48.073   1.5434   45.006   2.6028   51.139   1.6595 -6.133957 3.086849 
1 1 1  -20  -15    4 o  102.842   3.2123  ?   ?   102.842   3.2123      ?      ? 
1 1 1  -20  -15    5 o   56.287   2.0031  ?   ?    56.287   2.0031      ?      ? 
1 1 1  -20  -15    6 o   26.266   1.4794  ?   ?    26.266   1.4794      ?      ? 
1 1 1  -20  -15    7 o   56.231   1.8798  ?   ?    56.231   1.8798      ?      ? 
1 1 1  -20  -15    8 o   26.649   1.8433  ?   ?    26.649   1.8433      ?      ? 
1 1 1  -20  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -15   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14    1 o   36.339   1.7566   37.737   2.2439   34.941   2.7033 2.795895 3.513265 
1 1 1  -20  -14    2 o   45.841   1.6564   40.035   2.6209   51.647   2.0264 -11.61240 3.312888 
1 1 1  -20  -14    3 o   76.888   2.2910   72.268   3.8528   81.508   2.4799 -9.239906 4.581933 
1 1 1  -20  -14    4 o  123.058   4.3941  ?   ?   123.058   4.3941      ?      ? 
1 1 1  -20  -14    5 o   44.882   1.7643  ?   ?    44.882   1.7643      ?      ? 
1 1 1  -20  -14    6 o   5.4557   2.2142  ?   ?    5.4557   2.2142      ?      ? 
1 1 1  -20  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -14   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13    1 o   75.322   3.3810   95.412   4.8328   55.233   4.7296 40.17925 6.762029 
1 1 1  -20  -13    2 o   15.710   2.5259   18.388   3.0167   13.032   4.0521 5.355549 5.051761 
1 1 1  -20  -13    3 o   24.459   1.4439   24.967   2.3640   23.951   1.6587 1.015972 2.887848 
1 1 1  -20  -13    4 o   22.858   1.2155   22.373   1.9521   23.343   1.4488 -0.9694061 2.430973 
1 1 1  -20  -13    5 o   65.683   2.0554  ?   ?    65.683   2.0554      ?      ? 
1 1 1  -20  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -13   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12    1 o   57.173   2.4628   60.859   3.9034   53.487   3.0041 7.372025 4.925574 
1 1 1  -20  -12    2 o   78.271   2.8086   73.971   4.4564   82.571   3.4195 -8.600159 5.617167 
1 1 1  -20  -12    3 o   59.426   2.3274   63.421   2.8455   55.431   3.6837 7.990246 4.654762 
1 1 1  -20  -12    4 o   31.664   1.2636   25.682   2.2017   37.646   1.2407 -11.96414 2.527221 
1 1 1  -20  -12    5 o   42.115   1.8589  ?   ?    42.115   1.8589      ?      ? 
1 1 1  -20  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -12   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11    1 o   70.740   2.5175   67.160   3.7683   74.321   3.3394 -7.160904 5.035042 
1 1 1  -20  -11    2 o   92.535   3.3607   93.513   4.8235   91.557   4.6810 1.955887 6.721482 
1 1 1  -20  -11    3 o   66.691   2.4171   65.055   3.7843   68.326   3.0081 -3.271057 4.834253 
1 1 1  -20  -11    4 o  128.547   4.5143  110.086   6.5051  147.009   6.2610 -36.92287 9.028599 
1 1 1  -20  -11    5 o   52.672   1.5385   53.560   2.1005   51.784   2.2485 1.775829 3.076974 
1 1 1  -20  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -11   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10    1 f   47.096   1.9910   50.521   2.8911   43.671   2.7381 6.849686 3.981943 
1 1 1  -20  -10    2 o   31.105   1.5655   25.071   2.1263   37.138   2.2983 -12.06713 3.131031 
1 1 1  -20  -10    3 o   54.919   1.9204   43.743   2.6447   66.094   2.7852 -22.35079 3.840807 
1 1 1  -20  -10    4 o  101.017   3.3490   89.268   5.0179  112.767   4.4365 -23.49946 6.697913 
1 1 1  -20  -10    5 o   43.096   2.7834   43.096   2.7834  ?   ?       ?      ? 
1 1 1  -20  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20  -10   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9    1 o   65.031   3.4621  ?   ?    65.031   3.4621      ?      ? 
1 1 1  -20   -9    2 o  100.609   3.5806   91.389   5.3917  109.830   4.7129 -18.44073 7.161163 
1 1 1  -20   -9    3 o   42.990   1.4283   44.941   1.8077   41.040   2.2120 3.901356 2.856659 
1 1 1  -20   -9    4 o   45.964   1.8041   48.616   2.6124   43.312   2.4890 5.303654 3.608227 
1 1 1  -20   -9    5 o   41.579   1.2565   43.149   1.6099   40.009   1.9297 3.140713 2.513047 
1 1 1  -20   -9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -9   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8    1 o  103.431   3.6967   97.460   5.8462  109.402   4.5259 -11.94173 7.393416 
1 1 1  -20   -8    2 o  100.842   3.2740  102.516   4.5606   99.168   4.6985 3.347359 6.547926 
1 1 1  -20   -8    3 o   39.612   1.5868   40.730   1.8980   38.494   2.5434 2.236065 3.173529 
1 1 1  -20   -8    4 o   44.887   1.4966   47.726   1.7854   42.049   2.4025 5.677113 2.993274 
1 1 1  -20   -8    5 o   8.2378   2.1979   8.8852   3.0369   7.5905   3.1782 1.294718 4.395885 
1 1 1  -20   -8    6 o   16.317   1.2218   16.317   1.2218  ?   ?       ?      ? 
1 1 1  -20   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -8   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7    1 o   84.955   2.8844   87.534   3.7210   82.377   4.4082 5.157616 5.768760 
1 1 1  -20   -7    2 o   63.532   2.2063   64.157   3.0720   62.908   3.1675 1.249493 4.412544 
1 1 1  -20   -7    3 o   39.447   1.7584   39.425   2.6713   39.469   2.2875 -0.4448318E-01 3.516887 
1 1 1  -20   -7    4 o   72.154   2.8588   64.295   4.6163   80.014   3.3734 -15.71937 5.717565 
1 1 1  -20   -7    5 o   89.904   3.3099   87.924   5.0605   91.883   4.2677 -3.958542 6.619812 
1 1 1  -20   -7    6 o   24.612   1.9666   24.612   1.9666  ?   ?       ?      ? 
1 1 1  -20   -7    7 o   87.337   2.3674   87.337   2.3674  ?   ?       ?      ? 
1 1 1  -20   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -7   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6    1 o   14.601   3.5578   13.304   4.7738   15.899   5.2767 -2.594635 7.115686 
1 1 1  -20   -6    2 o   59.444   2.5347   57.632   3.7708   61.257   3.3881 -3.624271 5.069364 
1 1 1  -20   -6    3 o   48.048   2.0345   48.923   3.0750   47.173   2.6647 1.750134 4.068900 
1 1 1  -20   -6    4 o   75.200   2.8084   70.821   4.6183   79.580   3.1968 -8.759300 5.616769 
1 1 1  -20   -6    5 o   24.110   1.8878   22.614   3.0161   25.607   2.2712 -2.992525 3.775608 
1 1 1  -20   -6    6 o   40.656   1.5517   39.059   2.2933   42.252   2.0910 -3.193657 3.103416 
1 1 1  -20   -6    7 o   34.094   1.2406   34.094   1.2406  ?   ?       ?      ? 
1 1 1  -20   -6    8 o   36.692   0.9625   36.692   0.9625  ?   ?       ?      ? 
1 1 1  -20   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -6   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5    1 o   88.435   3.1203   88.462   4.1728   88.409   4.6404 0.5229187E-01 6.240616 
1 1 1  -20   -5    2 o   72.740   2.4975   73.490   3.3180   71.990   3.7336 1.499702 4.994922 
1 1 1  -20   -5    3 o   45.958   2.0076   46.652   3.2478   45.263   2.3608 1.388821 4.015162 
1 1 1  -20   -5    4 o   62.485   2.2370   62.689   3.1313   62.281   3.1955 0.4080238 4.473963 
1 1 1  -20   -5    5 f  106.885   3.1857  112.833   3.8922  100.937   5.0443 11.89590 6.371314 
1 1 1  -20   -5    6 o   27.811   1.7013   29.248   2.5403   26.373   2.2637 2.874697 3.402564 
1 1 1  -20   -5    7 o   18.371   1.7751   18.059   2.8418   18.684   2.1281 -0.6248493 3.550272 
1 1 1  -20   -5    8 o   32.392   1.0767   31.330   1.5128   33.454   1.5325 -2.123745 2.153426 
1 1 1  -20   -5    9 o   37.736   1.1782   37.736   1.1782  ?   ?       ?      ? 
1 1 1  -20   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -5   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4    1 o   76.540   2.7954   79.495   3.7940   73.585   4.1063 5.909698 5.590703 
1 1 1  -20   -4    2 o   78.352   2.6749   80.131   3.8263   76.574   3.7390 3.557625 5.349812 
1 1 1  -20   -4    3 o   62.513   2.2705   64.199   3.2697   60.826   3.1512 3.373703 4.541071 
1 1 1  -20   -4    4 o  107.238   3.6307  110.297   5.2596  104.178   5.0066 6.118965 7.261492 
1 1 1  -20   -4    5 o  110.334   4.1185   99.866   6.1773  120.803   5.4487 -20.93644 8.236972 
1 1 1  -20   -4    6 o   60.235   2.0276   61.932   2.9066   58.537   2.8277 3.395435 4.055115 
1 1 1  -20   -4    7 o   18.343   2.4452   16.069   4.0249   20.617   2.7777 -4.547937 4.890305 
1 1 1  -20   -4    8 o   71.761   1.8468   66.792   2.4512   76.729   2.7631 -9.936867 3.693679 
1 1 1  -20   -4    9 o   25.231   1.0607   25.893   1.3433   24.570   1.6419 1.322886 2.121338 
1 1 1  -20   -4   10 o   22.318   1.4272   22.318   1.4272  ?   ?       ?      ? 
1 1 1  -20   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -4   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3    1 o   37.397   2.3616   37.567   3.1312   37.227   3.5360 0.3397636 4.723114 
1 1 1  -20   -3    2 o   56.842   2.3195   56.700   3.0698   56.984   3.4781 -0.2844429 4.639059 
1 1 1  -20   -3    3 o  100.760   3.4731   94.057   5.3326  107.464   4.4511 -13.40703 6.946133 
1 1 1  -20   -3    4 o  138.514   4.9263  137.262   6.8786  139.766   7.0540 -2.503357 9.852614 
1 1 1  -20   -3    5 o   37.325   1.9950   35.159   3.3268   39.491   2.2026 -4.332188 3.989901 
1 1 1  -20   -3    6 o   90.713   2.7208   93.357   3.3798   88.068   4.2647 5.289703 5.441564 
1 1 1  -20   -3    7 o   69.394   3.0751   59.701   4.9619   79.087   3.6336 -19.38634 6.150128 
1 1 1  -20   -3    8 o   75.333   1.8801   77.205   2.1289   73.461   3.0995 3.744675 3.760227 
1 1 1  -20   -3    9 o   79.392   2.3064   74.184   2.9021   84.601   3.5854 -10.41640 4.612704 
1 1 1  -20   -3   10 o   44.253   2.1002   44.253   2.1002  ?   ?       ?      ? 
1 1 1  -20   -3   11 o   24.439   1.1709   24.439   1.1709  ?   ?       ?      ? 
1 1 1  -20   -3   12 o   35.182   1.6480   35.182   1.6480  ?   ?       ?      ? 
1 1 1  -20   -3   13 o   18.172   1.1225   18.172   1.1225  ?   ?       ?      ? 
1 1 1  -20   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -3   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -2    1 o   35.012   2.4551   35.499   3.3019   34.524   3.6342 0.9744263 4.910171 
1 1 1  -20   -2    2 o   62.410   2.6033   59.460   3.5273   65.360   3.8297 -5.900143 5.206562 
1 1 1  -20   -2    3 o   63.425   2.3194   63.352   3.2005   63.497   3.3579 -0.1457748 4.638866 
1 1 1  -20   -2    4 o  106.989   3.7224  106.202   5.2097  107.777   5.3183 -1.574913 7.444791 
1 1 1  -20   -2    5 o   47.481   2.0399   48.210   3.0690   46.752   2.6880 1.457851 4.079717 
1 1 1  -20   -2    6 o   69.601   2.3594   71.113   2.7936   68.089   3.8031 3.024612 4.718863 
1 1 1  -20   -2    7 o   53.067   2.1248   53.637   2.9895   52.497   3.0202 1.140167 4.249526 
1 1 1  -20   -2    8 o   21.071   1.5624   20.876   1.8263   21.266   2.5354 -0.3897915 3.124720 
1 1 1  -20   -2    9 o   41.496   1.2553   41.129   1.5094   41.863   2.0061 -0.7334213 2.510517 
1 1 1  -20   -2   10 f   33.007   1.2378   29.773   1.6238   36.241   1.8687 -6.468479 2.475636 
1 1 1  -20   -2   11 o   37.839   1.2056   37.839   1.2056  ?   ?       ?      ? 
1 1 1  -20   -2   12 o   23.383   1.6342   23.383   1.6342  ?   ?       ?      ? 
1 1 1  -20   -2   13 o   36.572   1.9030   36.572   1.9030  ?   ?       ?      ? 
1 1 1  -20   -2   14 o   9.1652   2.4993   9.1652   2.4993  ?   ?       ?      ? 
1 1 1  -20   -2   15 o   8.3852   2.4131   8.3852   2.4131  ?   ?       ?      ? 
1 1 1  -20   -2   16 o   9.9774   2.4964   9.9774   2.4964  ?   ?       ?      ? 
1 1 1  -20   -2   17 o   21.140   1.4436   21.140   1.4436  ?   ?       ?      ? 
1 1 1  -20   -2   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -2   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -2   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -2   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -2   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -2   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -20   -1    1 o   22.168   4.0007   23.696   5.7884   20.640   5.5241 3.055357 8.001339 
1 1 1  -20   -1    2 o   71.552   3.0529   71.183   4.1164   71.922   4.5097 -0.7388458 6.105878 
1 1 1  -20   -1    3 o   83.394   3.0600   82.413   3.8286   84.376   4.7744 -1.963234 6.119923 
1 1 1  -20   -1    4 o   59.913   2.4132   60.948   3.2806   58.877   3.5400 2.071499 4.826379 
1 1 1  -20   -1    5 o   80.821   2.8078   81.050   4.0446   80.592   3.8956 0.4576950 5.615570 
1 1 1  -20   -1    6 o   30.195   2.1280   30.045   3.1102   30.345   2.9053 -0.3000488 4.256009 
1 1 1  -20   -1    7 o   37.932   1.8645   38.348   2.3020   37.516   2.9336 0.8310852 3.728978 
1 1 1  -20   -1    8 o   31.343   1.3529   31.432   1.5422   31.254   2.2233 0.1775169 2.705837 
1 1 1  -20   -1    9 o   10.851   2.3687   11.347   2.7921   10.355   3.8271 0.9921875 4.737343 
1 1 1  -20   -1   10 o   50.778   1.4718   52.214   1.6814   49.341   2.4160 2.873169 2.943505 
1 1 1  -20   -1   11 o   31.930   1.4062   31.930   1.4062  ?   ?       ?      ? 
1 1 1  -20   -1   12 o   34.589   1.9204   34.589   1.9204  ?   ?       ?      ? 
1 1 1  -20   -1   13 o   8.3023   3.1733   8.3023   3.1733  ?   ?       ?      ? 
1 1 1  -20   -1   14 o   23.829   1.9205   23.829   1.9205  ?   ?       ?      ? 
1 1 1  -20   -1   15 o   27.053   1.8569   27.053   1.8569  ?   ?       ?      ? 
1 1 1  -20   -1   16 o   11.419   3.1196   11.419   3.1196  ?   ?       ?      ? 
1 1 1  -20   -1   17 o   24.818   2.2997   24.818   2.2997  ?   ?       ?      ? 
1 1 1  -20   -1   18 o   32.872   2.2764   32.872   2.2764  ?   ?       ?      ? 
1 1 1  -20   -1   19 o   16.486   2.6198   16.486   2.6198  ?   ?       ?      ? 
1 1 1  -20   -1   20 o   17.413   2.6230   17.413   2.6230  ?   ?       ?      ? 
1 1 1  -20   -1   21 o   31.214   1.8556   31.214   1.8556  ?   ?       ?      ? 
1 1 1  -20   -1   22 o   7.9251   3.3329   7.9251   3.3329  ?   ?       ?      ? 
1 1 1  -20   -1   23 o   8.5677   3.5867   8.5677   3.5867  ?   ?       ?      ? 
1 1 1  -20    0    1 o   70.457   2.7871   65.115   3.6992   75.798   4.1699 -10.68264 5.574255 
1 1 1  -20    0    2 o   75.578   3.1325   72.608   4.1293   78.549   4.7117 -5.940857 6.265090 
1 1 1  -20    0    3 o   51.925   2.6534   48.062   3.6304   55.787   3.8707 -7.724701 5.306748 
1 1 1  -20    0    4 o   35.968   2.4841   33.713   3.7121   38.222   3.3021 -4.508293 4.968279 
1 1 1  -20    0    5 f   48.346   2.2457   48.669   3.0837   48.024   3.2655 0.6455994 4.491382 
1 1 1  -20    0    6 o   28.175   2.6290   29.164   3.5960   27.186   3.8360 1.978462 5.257977 
1 1 1  -20    0    7 o   19.369   2.8830   12.832   4.5111   25.906   3.5914 -13.07400 5.766090 
1 1 1  -20    0    8 o   13.287   2.9251   10.444   4.1635   16.131   4.1098 -5.686365 5.850253 
1 1 1  -20    0    9 o   40.975   1.4853   38.270   2.0377   43.679   2.1615 -5.408951 2.970593 
1 1 1  -20    0   10 o   53.576   1.4797   53.273   1.7199   53.880   2.4083 -0.6069794 2.959359 
1 1 1  -20    0   11 o   48.137   1.4994   47.507   1.7687   48.768   2.4217 -1.261108 2.998801 
1 1 1  -20    0   12 o   33.650   1.5925   33.650   1.5925  ?   ?       ?      ? 
1 1 1  -20    0   13 o   41.305   2.2956   41.305   2.2956  ?   ?       ?      ? 
1 1 1  -20    0   14 o   7.3008   3.1342   7.3008   3.1342  ?   ?       ?      ? 
1 1 1  -20    0   15 o   16.534   2.9475   16.534   2.9475  ?   ?       ?      ? 
1 1 1  -20    0   16 o   20.256   2.5618   20.256   2.5618  ?   ?       ?      ? 
1 1 1  -20    0   17 o   25.875   2.1734   25.875   2.1734  ?   ?       ?      ? 
1 1 1  -20    0   18 o   34.679   2.1934   34.679   2.1934  ?   ?       ?      ? 
1 1 1  -20    0   19 o   19.176   2.3708   19.176   2.3708  ?   ?       ?      ? 
1 1 1  -20    0   20 o   26.321   2.9505   26.321   2.9505  ?   ?       ?      ? 
1 1 1  -20    0   21 o   9.8814   3.6423   9.8814   3.6423  ?   ?       ?      ? 
1 1 1  -20    0   22 o   7.7118   3.3071   7.7118   3.3071  ?   ?       ?      ? 
1 1 1  -20    0   23 o   13.060   4.4410   13.060   4.4410  ?   ?       ?      ? 
1 1 1  -20    1    1 o   30.425   3.4582   28.996   5.5345   31.855   4.1481 -2.858892 6.916457 
1 1 1  -20    1    2 o   53.443   2.5725   52.094   3.6984   54.793   3.5768 -2.698715 5.144999 
1 1 1  -20    1    3 o   56.528   2.5640   53.812   3.8129   59.244   3.4290 -5.432308 5.127970 
1 1 1  -20    1    4 o   33.444   2.7629   34.356   3.4946   32.533   4.2804 1.822903 5.525733 
1 1 1  -20    1    5 f   40.800   2.2432   40.693   3.0707   40.908   3.2710 -0.2149887 4.486477 
1 1 1  -20    1    6 o   32.477   2.2987   36.023   3.3339   28.931   3.1656 7.092533 4.597394 
1 1 1  -20    1    7 f   72.164   2.8937   71.926   4.0540   72.402   4.1304 -0.4754562 5.787488 
1 1 1  -20    1    8 f  110.888   4.2633  110.791   6.1874  110.986   5.8668 -0.1952515 8.526643 
1 1 1  -20    1    9 o   57.525   1.8285   52.934   2.1919   62.117   2.9273 -9.183441 3.656978 
1 1 1  -20    1   10 o   42.237   1.5318   41.083   1.9299   43.391   2.3792 -2.308720 3.063509 
1 1 1  -20    1   11 f   15.453   2.2594   14.432   3.2134   16.474   3.1769 -2.042390 4.518723 
1 1 1  -20    1   12 o   33.122   1.6874   33.122   1.6874  ?   ?       ?      ? 
1 1 1  -20    1   13 f   28.795   2.1476   28.795   2.1476  ?   ?       ?      ? 
1 1 1  -20    1   14 o   39.587   2.0818   39.587   2.0818  ?   ?       ?      ? 
1 1 1  -20    1   15 o   11.418   3.8968   11.418   3.8968  ?   ?       ?      ? 
1 1 1  -20    1   16 o   12.399   4.5649   12.399   4.5649  ?   ?       ?      ? 
1 1 1  -20    1   17 o   37.507   2.4857   37.507   2.4857  ?   ?       ?      ? 
1 1 1  -20    1   18 o   20.076   3.3012   20.076   3.3012  ?   ?       ?      ? 
1 1 1  -20    1   19 o   22.882   2.6642   22.882   2.6642  ?   ?       ?      ? 
1 1 1  -20    1   20 o   15.700   3.6826   15.700   3.6826  ?   ?       ?      ? 
1 1 1  -20    1   21 o   18.940   4.4332   18.940   4.4332  ?   ?       ?      ? 
1 1 1  -20    1   22 f   12.180   3.9533   12.180   3.9533  ?   ?       ?      ? 
1 1 1  -20    1   23 o   13.382   3.9834   13.382   3.9834  ?   ?       ?      ? 
1 1 1  -20    2    1 o   28.741   3.1447   27.690   4.3716   29.792   4.5217 -2.102896 6.289404 
1 1 1  -20    2    2 o   54.180   2.3718   51.011   3.8505   57.350   2.7705 -6.338413 4.743642 
1 1 1  -20    2    3 o   82.823   3.3297   84.053   3.7893   81.593   5.4763 2.459801 6.659474 
1 1 1  -20    2    4 o   56.723   2.6077   57.481   3.5975   55.965   3.7759 1.515682 5.215318 
1 1 1  -20    2    5 o   23.524   3.1865   27.587   3.5367   19.461   5.3016 8.126024 6.373015 
1 1 1  -20    2    6 o   10.933   3.2076   12.804   4.8765   9.0630   4.1683 3.740541 6.415231 
1 1 1  -20    2    7 o   13.874   3.5945   14.964   5.4031   12.784   4.7421 2.180003 7.188959 
1 1 1  -20    2    8 o   47.548   2.4040   46.435   4.0285   48.662   2.6244 -2.227291 4.807939 
1 1 1  -20    2    9 o   34.557   1.8135   33.804   1.9193   35.311   3.0777 -1.506920 3.627081 
1 1 1  -20    2   10 o   35.099   1.6066   33.208   2.0358   36.991   2.4861 -3.782669 3.213285 
1 1 1  -20    2   11 o   67.947   2.1556   63.940   2.4275   71.955   3.5628 -8.014763 4.311197 
1 1 1  -20    2   12 o   66.836   2.2659   67.802   2.4295   65.870   3.8257 1.932060 4.531882 
1 1 1  -20    2   13 o   52.958   2.1782   52.958   2.1782  ?   ?       ?      ? 
1 1 1  -20    2   14 o   15.931   3.6856   15.931   3.6856  ?   ?       ?      ? 
1 1 1  -20    2   15 o   22.002   2.9130   22.002   2.9130  ?   ?       ?      ? 
1 1 1  -20    2   16 o   23.191   2.8584   23.191   2.8584  ?   ?       ?      ? 
1 1 1  -20    2   17 o   43.421   2.1391   43.421   2.1391  ?   ?       ?      ? 
1 1 1  -20    2   18 o   32.590   2.1601   32.590   2.1601  ?   ?       ?      ? 
1 1 1  -20    2   19 o   14.945   3.9792   14.945   3.9792  ?   ?       ?      ? 
1 1 1  -20    2   20 o   14.546   4.2808   14.546   4.2808  ?   ?       ?      ? 
1 1 1  -20    2   21 o   15.187   4.0640   15.187   4.0640  ?   ?       ?      ? 
1 1 1  -20    2   22 o   18.223   3.8387   18.223   3.8387  ?   ?       ?      ? 
1 1 1  -20    3    1 o   26.207   3.5810   24.933   5.1044   27.482   5.0240 -2.549774 7.162065 
1 1 1  -20    3    2 o   16.982   3.9451   19.080   5.4706   14.883   5.6857 4.197449 7.890163 
1 1 1  -20    3    3 o   56.900   2.7177   59.109   3.7671   54.692   3.9182 4.417030 5.435347 
1 1 1  -20    3    4 o   57.999   2.6239   57.363   3.4412   58.634   3.9620 -1.271877 5.247777 
1 1 1  -20    3    5 o   63.672   2.4484   64.188   3.5510   63.157   3.3717 1.030945 4.896710 
1 1 1  -20    3    6 o   39.812   2.5925   38.893   3.7318   40.731   3.5997 -1.837559 5.184969 
1 1 1  -20    3    7 o   56.615   2.2684   59.643   3.3203   53.587   3.0916 6.056026 4.536741 
1 1 1  -20    3    8 o   45.303   2.1716   44.919   3.2759   45.687   2.8518 -0.7684097 4.343297 
1 1 1  -20    3    9 o   19.754   2.6217   22.850   2.5119   16.658   4.6026 6.191559 5.243470 
1 1 1  -20    3   10 o   26.080   2.0945   26.719   2.1376   25.440   3.6026 1.279194 4.189043 
1 1 1  -20    3   11 o   28.314   1.7717   28.729   2.0327   27.900   2.9024 0.8283367 3.543422 
1 1 1  -20    3   12 o   31.527   1.8718   29.708   2.1682   33.345   3.0517 -3.637817 3.743567 
1 1 1  -20    3   13 o   45.299   2.3336   45.299   2.3336  ?   ?       ?      ? 
1 1 1  -20    3   14 o   22.207   3.5966   22.207   3.5966  ?   ?       ?      ? 
1 1 1  -20    3   15 o   26.166   2.6242   26.166   2.6242  ?   ?       ?      ? 
1 1 1  -20    3   16 o   16.122   4.0270   16.122   4.0270  ?   ?       ?      ? 
1 1 1  -20    3   17 o   10.935   3.9176   10.935   3.9176  ?   ?       ?      ? 
1 1 1  -20    3   18 o   25.342   3.1864   25.342   3.1864  ?   ?       ?      ? 
1 1 1  -20    3   19 o   17.849   3.6897   17.849   3.6897  ?   ?       ?      ? 
1 1 1  -20    3   20 f   30.680   2.9073   30.680   2.9073  ?   ?       ?      ? 
1 1 1  -20    3   21 o   11.802   4.3127   11.802   4.3127  ?   ?       ?      ? 
1 1 1  -20    3   22 o   11.133   4.7953   11.133   4.7953  ?   ?       ?      ? 
1 1 1  -20    4    1 o   17.124   4.3277   18.642   6.3250   15.606   5.9086 3.035417 8.655457 
1 1 1  -20    4    2 o   16.969   3.8017   12.472   5.1026   21.466   5.6368 -8.993750 7.603346 
1 1 1  -20    4    3 o   57.903   2.5116   58.754   3.4072   57.051   3.6912 1.702961 5.023293 
1 1 1  -20    4    4 o   75.293   3.1369   75.879   4.2258   74.707   4.6370 1.171844 6.273736 
1 1 1  -20    4    5 o   36.447   2.5841   36.233   4.0710   36.661   3.1840 -0.4276962 5.168288 
1 1 1  -20    4    6 o   25.107   3.1798   28.292   4.4595   21.922   4.5341 6.370319 6.359657 
1 1 1  -20    4    7 o   18.875   3.6958   24.107   4.9917   13.644   5.4514 10.46271 7.391533 
1 1 1  -20    4    8 o   54.897   2.1921   55.645   3.2238   54.149   2.9711 1.496029 4.384103 
1 1 1  -20    4    9 o   38.867   1.7953   36.484   2.0328   41.249   2.9598 -4.765644 3.590651 
1 1 1  -20    4   10 o   12.742   2.9043   12.633   3.5017   12.850   4.6345 -0.2166252 5.808631 
1 1 1  -20    4   11 o   9.4443   2.7550   9.1182   3.6115   9.7704   4.1614 -0.6521444 5.510017 
1 1 1  -20    4   12 o   10.810   2.9559   9.0079   3.6725   12.613   4.6326 -3.604975 5.911747 
1 1 1  -20    4   13 o   37.391   2.2587   38.812   2.2389   35.970   3.9235 2.842365 4.517319 
1 1 1  -20    4   14 o   53.856   2.3291   53.856   2.3291  ?   ?       ?      ? 
1 1 1  -20    4   15 o   19.345   3.5565   19.345   3.5565  ?   ?       ?      ? 
1 1 1  -20    4   16 o   22.671   2.7814   22.671   2.7814  ?   ?       ?      ? 
1 1 1  -20    4   17 o   18.453   3.8939   18.453   3.8939  ?   ?       ?      ? 
1 1 1  -20    4   18 o   13.434   3.9992   13.434   3.9992  ?   ?       ?      ? 
1 1 1  -20    4   19 o   42.508   2.3510   42.508   2.3510  ?   ?       ?      ? 
1 1 1  -20    4   20 o   35.114   2.4891   35.114   2.4891  ?   ?       ?      ? 
1 1 1  -20    4   21 o   12.488   4.0213   12.488   4.0213  ?   ?       ?      ? 
1 1 1  -20    4   22 o   18.716   5.3914   18.716   5.3914  ?   ?       ?      ? 
1 1 1  -20    5    1 o   43.369   2.3925   42.716   3.6852   44.022   3.0522 -1.306335 4.784981 
1 1 1  -20    5    2 o   19.146   4.2899   17.767   6.2556   20.525   5.8719 -2.758163 8.579737 
1 1 1  -20    5    3 o   20.185   3.9585   19.221   5.6280   21.150   5.5682 -1.929502 7.917032 
1 1 1  -20    5    4 o   44.758   2.5790   44.805   3.6570   44.710   3.6374 0.9546280E-01 5.157987 
1 1 1  -20    5    5 o   21.676   3.8375   24.389   5.5111   18.963   5.3415 5.426685 7.674943 
1 1 1  -20    5    6 o   34.061   2.6138   35.573   3.9089   32.548   3.4712 3.025059 5.227697 
1 1 1  -20    5    7 o   16.245   3.8883   18.266   5.8709   14.224   5.0997 4.042624 7.776523 
1 1 1  -20    5    8 o   9.4540   3.1396   10.090   4.7245   8.8178   4.1362 1.272580 6.279204 
1 1 1  -20    5    9 f   41.597   1.8692   39.844   2.0554   43.350   3.1226 -3.505878 3.738374 
1 1 1  -20    5   10 o   16.296   2.8763   16.703   3.1841   15.889   4.7910 0.8131905 5.752599 
1 1 1  -20    5   11 o   26.549   2.1040   28.710   2.2609   24.388   3.5490 4.322132 4.207982 
1 1 1  -20    5   12 o   31.035   1.9127   30.737   2.1988   31.332   3.1305 -0.5951176 3.825481 
1 1 1  -20    5   13 o   46.500   2.4567   45.572   2.4596   47.428   4.2533 -1.856060 4.913321 
1 1 1  -20    5   14 o   37.344   2.4471   37.344   2.4471  ?   ?       ?      ? 
1 1 1  -20    5   15 o   30.001   2.8512   30.001   2.8512  ?   ?       ?      ? 
1 1 1  -20    5   16 o   32.237   2.4649   32.237   2.4649  ?   ?       ?      ? 
1 1 1  -20    5   17 o   34.638   2.7333   34.638   2.7333  ?   ?       ?      ? 
1 1 1  -20    5   18 o   13.499   4.4804   13.499   4.4804  ?   ?       ?      ? 
1 1 1  -20    5   19 o   13.330   4.4267   13.330   4.4267  ?   ?       ?      ? 
1 1 1  -20    5   20 o   13.340   4.2973   13.340   4.2973  ?   ?       ?      ? 
1 1 1  -20    5   21 o   13.496   4.2737   13.496   4.2737  ?   ?       ?      ? 
1 1 1  -20    6    1 o   52.025   2.9839   47.882   4.3578   56.169   4.0774 -8.287189 5.967878 
1 1 1  -20    6    2 o   32.190   3.1110   33.597   4.1423   30.784   4.6425 2.813095 6.221907 
1 1 1  -20    6    3 o   32.071   3.3805   29.781   5.3413   34.361   4.1452 -4.579435 6.761092 
1 1 1  -20    6    4 o   16.778   4.0874   14.799   5.9443   18.756   5.6119 -3.956453 8.174861 
1 1 1  -20    6    5 o   14.129   3.8870   13.268   5.6299   14.990   5.3609 -1.721553 7.773952 
1 1 1  -20    6    6 o   32.036   2.7179   32.387   4.0842   31.685   3.5871 0.7021198 5.435802 
1 1 1  -20    6    7 o   54.292   2.5706   51.867   3.8673   56.717   3.3874 -4.849678 5.141101 
1 1 1  -20    6    8 o   68.230   2.9599   67.939   4.3561   68.521   4.0086 -0.5813217 5.919818 
1 1 1  -20    6    9 o   39.736   1.9290   40.636   2.1012   38.835   3.2356 1.801773 3.858058 
1 1 1  -20    6   10 o   32.972   1.9675   33.100   2.3093   32.845   3.1862 0.2552795 3.935002 
1 1 1  -20    6   11 o   35.278   1.8679   33.335   2.3354   37.221   2.9158 -3.885376 3.735793 
1 1 1  -20    6   12 o   9.9117   2.9575   9.1387   3.7437   10.685   4.5795 -1.545980 5.914981 
1 1 1  -20    6   13 f   26.174   2.7793   26.814   2.4912   25.535   4.9691 1.278822 5.558627 
1 1 1  -20    6   14 o   12.308   4.1333   12.308   4.1333  ?   ?       ?      ? 
1 1 1  -20    6   15 o   25.816   2.8549   25.816   2.8549  ?   ?       ?      ? 
1 1 1  -20    6   16 o   20.336   4.9392   20.336   4.9392  ?   ?       ?      ? 
1 1 1  -20    6   17 o   13.020   4.3838   13.020   4.3838  ?   ?       ?      ? 
1 1 1  -20    6   18 o   13.206   4.5343   13.206   4.5343  ?   ?       ?      ? 
1 1 1  -20    6   19 o   18.718   4.2543   18.718   4.2543  ?   ?       ?      ? 
1 1 1  -20    6   20 o   27.044   2.8056   27.044   2.8056  ?   ?       ?      ? 
1 1 1  -20    7    1 o   31.288   3.7488   30.399   5.6633   32.177   4.9135 -1.778004 7.497655 
1 1 1  -20    7    2 o   42.792   2.9370   40.634   4.3802   44.951   3.9137 -4.316551 5.873926 
1 1 1  -20    7    3 o   22.201   3.6287   22.132   5.7300   22.269   4.4539 -0.1371746 7.257377 
1 1 1  -20    7    4 o   47.916   2.5799   46.824   3.9350   49.008   3.3376 -2.184727 5.159759 
1 1 1  -20    7    5 o   26.836   3.1855   25.387   4.8795   28.284   4.0962 -2.896442 6.370903 
1 1 1  -20    7    6 o   24.875   3.4140   22.041   5.5494   27.710   3.9782 -5.668554 6.828041 
1 1 1  -20    7    7 f   50.611   2.6219   50.501   3.9205   50.721   3.4825 -0.2197075 5.243873 
1 1 1  -20    7    8 o   48.587   2.4294   47.733   3.5544   49.440   3.3126 -1.706905 4.858765 
1 1 1  -20    7    9 o   36.903   2.0445   37.014   2.3422   36.793   3.3516 0.2212296 4.088919 
1 1 1  -20    7   10 o   25.433   2.5097   27.444   2.5957   23.422   4.2961 4.022064 5.019421 
1 1 1  -20    7   11 o   36.627   1.9670   35.190   2.4521   38.064   3.0764 -2.873528 3.934095 
1 1 1  -20    7   12 o   12.365   3.0295   14.949   4.1673   9.7808   4.3982 5.168468 6.058924 
1 1 1  -20    7   13 o   16.859   3.6175   16.101   4.1655   17.616   5.9155 -1.514900 7.234944 
1 1 1  -20    7   14 o   18.013   3.6113   20.045   4.2215   15.982   5.8604 4.063892 7.222571 
1 1 1  -20    7   15 o   36.837   2.6670   36.837   2.6670  ?   ?       ?      ? 
1 1 1  -20    7   16 o   14.278   4.6382   14.278   4.6382  ?   ?       ?      ? 
1 1 1  -20    7   17 o   29.672   2.9798   29.672   2.9798  ?   ?       ?      ? 
1 1 1  -20    7   18 o   14.055   4.7144   14.055   4.7144  ?   ?       ?      ? 
1 1 1  -20    7   19 o   18.204   4.3562   18.204   4.3562  ?   ?       ?      ? 
1 1 1  -20    7   20 o   13.431   4.6125   13.431   4.6125  ?   ?       ?      ? 
1 1 1  -20    8    1 o   28.403   3.4359   35.433   4.8980   21.373   4.8197 14.06031 6.871715 
1 1 1  -20    8    2 o   45.981   2.6393   42.305   4.3441   49.657   2.9989 -7.351822 5.278664 
1 1 1  -20    8    3 o   52.012   2.5083   52.013   3.9262   52.010   3.1228 0.2887726E-02 5.016672 
1 1 1  -20    8    4 o   44.819   2.7812   43.655   4.3233   45.984   3.4999 -2.329357 5.562351 
1 1 1  -20    8    5 o   16.336   4.1721   16.130   6.1468   16.542   5.6429 -0.4124603 8.344186 
1 1 1  -20    8    6 o   13.046   3.6715   10.324   4.7770   15.767   5.5767 -5.443142 7.342973 
1 1 1  -20    8    7 o   37.839   2.7810   39.198   4.2449   36.479   3.5939 2.718643 5.561975 
1 1 1  -20    8    8 o   25.530   3.6537   28.863   5.3127   22.197   5.0173 6.665754 7.307432 
1 1 1  -20    8    9 o   19.404   3.1544   20.731   3.2008   18.078   5.4365 2.652079 6.308780 
1 1 1  -20    8   10 o   16.770   3.2613   16.722   4.0485   16.817   5.1140 -0.9463882E-01 6.522523 
1 1 1  -20    8   11 o   36.849   1.9919   36.618   2.3356   37.081   3.2273 -0.4627571 3.983817 
1 1 1  -20    8   12 o   37.830   2.0742   38.351   2.4734   37.309   3.3304 1.041370 4.148393 
1 1 1  -20    8   13 o   31.226   2.7557   32.632   2.7494   29.820   4.7768 2.811754 5.511492 
1 1 1  -20    8   14 o   25.941   3.3676   30.854   2.8935   21.028   6.0819 9.826124 6.735106 
1 1 1  -20    8   15 o   34.037   2.8550   34.037   2.8550  ?   ?       ?      ? 
1 1 1  -20    8   16 o   36.965   2.5914   36.965   2.5914  ?   ?       ?      ? 
1 1 1  -20    8   17 o   12.490   4.6787   12.490   4.6787  ?   ?       ?      ? 
1 1 1  -20    8   18 o   30.066   3.1442   30.066   3.1442  ?   ?       ?      ? 
1 1 1  -20    8   19 o   34.424   3.0778   34.424   3.0778  ?   ?       ?      ? 
1 1 1  -20    9    1 o   20.904   4.6522   19.340   6.8603   22.468   6.2855 -3.128035 9.304425 
1 1 1  -20    9    2 o   24.408   4.0484   25.136   6.5183   23.679   4.8031 1.456446 8.096784 
1 1 1  -20    9    3 o   15.391   4.2531   17.232   6.4278   13.549   5.5713 3.682521 8.506278 
1 1 1  -20    9    4 o   13.722   3.9706   13.975   5.7408   13.469   5.4867 0.5059071 7.941105 
1 1 1  -20    9    5 o   14.433   4.1561   15.030   6.2125   13.836   5.5226 1.193794 8.312289 
1 1 1  -20    9    6 o   19.018   4.3508   18.523   6.6605   19.512   5.5996 -0.9888000 8.701601 
1 1 1  -20    9    7 o   13.753   3.9494   14.672   5.8406   12.834   5.3177 1.837726 7.898776 
1 1 1  -20    9    8 o   60.811   2.3113   58.232   2.5432   63.391   3.8601 -5.158924 4.622548 
1 1 1  -20    9    9 o   32.981   2.2336   30.993   2.7879   34.968   3.4905 -3.974976 4.467253 
1 1 1  -20    9   10 o   11.768   3.2458   11.809   4.2367   11.727   4.9185 0.8205700E-01 6.491626 
1 1 1  -20    9   11 o   17.108   3.4640   18.506   3.8344   15.710   5.7702 2.795815 6.928073 
1 1 1  -20    9   12 o   10.681   3.1659   8.7014   3.8561   12.661   5.0221 -3.960109 6.331749 
1 1 1  -20    9   13 o   20.277   3.3771   25.360   3.1582   15.194   5.9703 10.16586 6.754121 
1 1 1  -20    9   14 o   33.697   2.9360   32.685   2.7813   34.710   5.1716 -2.024857 5.872096 
1 1 1  -20    9   15 o   19.562   4.2308   19.562   4.2308  ?   ?       ?      ? 
1 1 1  -20    9   16 f   14.914   4.9067   14.914   4.9067  ?   ?       ?      ? 
1 1 1  -20    9   17 o   23.699   3.8597   23.699   3.8597  ?   ?       ?      ? 
1 1 1  -20    9   18 f   25.594   3.6182   25.594   3.6182  ?   ?       ?      ? 
1 1 1  -20   10    1 o   45.918   3.5829   44.379   4.4788   47.458   5.5936 -3.078354 7.165799 
1 1 1  -20   10    2 o   28.829   5.3140   24.143   8.5417   33.514   6.3240 -9.370926 10.62794 
1 1 1  -20   10    3 o   25.079   4.2643   24.036   6.7967   26.123   5.1518 -2.086464 8.528559 
1 1 1  -20   10    4 o   18.193   4.3514   17.223   6.4034   19.163   5.8935 -1.939991 8.702708 
1 1 1  -20   10    5 o   12.751   3.8996   13.294   5.7191   12.209   5.3028 1.085691 7.799218 
1 1 1  -20   10    6 o   17.369   4.2580   22.547   6.6951   12.192   5.2629 10.35501 8.515961 
1 1 1  -20   10    7 o   28.706   3.7035   28.473   5.9393   28.940   4.4260 -0.4666920 7.407080 
1 1 1  -20   10    8 o   44.894   2.0925   44.599   2.2945   45.188   3.5000 -0.5894890 4.185096 
1 1 1  -20   10    9 o   14.008   3.2606   17.213   4.3297   10.804   4.8765 6.408200 6.521239 
1 1 1  -20   10   10 o   13.969   3.5080   13.005   4.4809   14.934   5.3986 -1.928504 7.015911 
1 1 1  -20   10   11 f   21.712   3.1010   22.875   3.4820   20.548   5.1323 2.327606 6.201978 
1 1 1  -20   10   12 o   14.119   3.4281   11.739   4.2862   16.499   5.3511 -4.760390 6.856100 
1 1 1  -20   10   13 o   12.795   3.6568   12.228   4.5848   13.362   5.6981 -1.133751 7.313623 
1 1 1  -20   10   14 o   18.273   3.6858   20.872   4.1381   15.675   6.1004 5.196972 7.371511 
1 1 1  -20   10   15 o   13.084   4.8052   13.084   4.8052  ?   ?       ?      ? 
1 1 1  -20   10   16 f   20.560   3.9971   20.560   3.9971  ?   ?       ?      ? 
1 1 1  -20   11    1 o   25.459   4.8261   28.726   6.0290   22.191   7.5377 6.535295 9.652237 
1 1 1  -20   11    2 o   19.175   4.8958   20.459   6.5800   17.891   7.2512 2.568327 9.791646 
1 1 1  -20   11    3 o   19.986   4.8820   19.996   6.3640   19.976   7.4052 0.1967049E-01 9.764081 
1 1 1  -20   11    4 o   32.405   4.2755   28.514   7.8197   36.296   3.4598 -7.782381 8.550941 
1 1 1  -20   11    5 o   14.060   4.2131   18.109   7.1453   10.012   4.4662 8.097630 8.426283 
1 1 1  -20   11    6 o   28.389   3.6535   27.022   5.7759   29.757   4.4758 -2.735739 7.307076 
1 1 1  -20   11    7 o   18.142   4.3074   17.612   6.3402   18.672   5.8325 -1.059435 8.614871 
1 1 1  -20   11    8 o   33.271   2.4539   32.230   2.8568   34.311   3.9906 -2.081795 4.907798 
1 1 1  -20   11    9 o   34.838   2.2185   34.581   2.7763   35.095   3.4611 -0.5145531 4.437025 
1 1 1  -20   11   10 o   31.136   2.4541   32.292   2.9020   29.980   3.9585 2.312225 4.908259 
1 1 1  -20   11   11 o   34.479   2.3007   33.265   2.8130   35.694   3.6414 -2.429409 4.601420 
1 1 1  -20   11   12 o   14.434   3.3587   19.000   4.9404   9.8683   4.5515 9.131797 6.717430 
1 1 1  -20   11   13 o   21.156   3.6002   26.047   3.6274   16.266   6.2199 9.780458 7.200322 
1 1 1  -20   11   14 f   22.111   3.9289   23.295   4.2372   20.928   6.6176 2.366795 7.857862 
1 1 1  -20   11   15 o   28.230   3.5168   30.343   3.3472   26.117   6.1862 4.225895 7.033656 
1 1 1  -20   12    1 o   21.653   4.9565   22.707   6.3152   20.599   7.6411 2.108171 9.913041 
1 1 1  -20   12    2 o   17.293   5.2276   16.926   7.5110   17.661   7.2729 -0.7351151 10.45513 
1 1 1  -20   12    3 o   14.063   4.3761   15.874   7.1869   12.252   4.9950 3.621748 8.752236 
1 1 1  -20   12    4 o   18.529   4.2195   18.104   6.3222   18.954   5.5897 -0.8502293 8.438903 
1 1 1  -20   12    5 o   13.440   4.1073   14.952   5.9013   11.929   5.7143 3.023549 8.214511 
1 1 1  -20   12    6 o   18.493   4.8482   16.115   6.9223   20.872   6.7900 -4.757141 9.696493 
1 1 1  -20   12    7 o   12.474   4.0815   13.585   6.1837   11.363   5.3290 2.222454 8.163098 
1 1 1  -20   12    8 o   13.811   3.9299   10.646   4.4650   16.975   6.4684 -6.329247 7.859785 
1 1 1  -20   12    9 f   18.925   3.9952   18.398   4.2237   19.453   6.7828 -1.055395 7.990381 
1 1 1  -20   12   10 o   22.285   3.8403   26.526   3.3762   18.043   6.8988 8.482645 7.680605 
1 1 1  -20   12   11 o   35.793   2.2385   34.823   2.8656   36.763   3.4397 -1.939098 4.476921 
1 1 1  -20   12   12 o   11.702   3.4240   9.5703   4.2040   13.833   5.4056 -4.262621 6.847943 
1 1 1  -20   13    1 o   20.052   5.6826   21.718   8.4944   18.385   7.5506 3.333725 11.36511 
1 1 1  -20   13    2 o   17.146   4.9394   18.983   7.1508   15.308   6.8160 3.675139 9.878843 
1 1 1  -20   13    3 o   23.014   4.0803   26.059   6.2317   19.970   5.2688 6.089859 8.160542 
1 1 1  -20   13    4 o   16.340   4.6624   17.571   6.4900   15.109   6.6958 2.461736 9.324869 
1 1 1  -20   13    5 o   19.369   5.2105   20.865   7.6316   17.873   7.0963 2.991699 10.42107 
1 1 1  -20   13    6 o   13.236   4.2779   14.104   6.4035   12.367   5.6744 1.736642 8.555897 
1 1 1  -20   13    7 o   17.023   4.8520   18.351   7.2637   15.696   6.4349 2.655184 9.704059 
1 1 1  -20   13    8 o   17.108   4.1391   19.093   5.3422   15.124   6.3237 3.969075 8.278166 
1 1 1  -20   13    9 o   12.721   3.8365   11.310   4.5321   14.132   6.1915 -2.821537 7.672932 
1 1 1  -19  -30    1 o   39.498   3.5554  ?   ?    39.498   3.5554      ?      ? 
1 1 1  -19  -29    1 o   19.471   5.6786  ?   ?    19.471   5.6786      ?      ? 
1 1 1  -19  -29    2 o   17.147   6.2771  ?   ?    17.147   6.2771      ?      ? 
1 1 1  -19  -29    3 o   15.520   5.4181  ?   ?    15.520   5.4181      ?      ? 
1 1 1  -19  -28    1 f   9.3414   4.2604  ?   ?    9.3414   4.2604      ?      ? 
1 1 1  -19  -28    2 o   17.217   5.3147  ?   ?    17.217   5.3147      ?      ? 
1 1 1  -19  -28    3 o   22.503   4.8840  ?   ?    22.503   4.8840      ?      ? 
1 1 1  -19  -28    4 o   11.772   4.8757  ?   ?    11.772   4.8757      ?      ? 
1 1 1  -19  -28    5 o   15.436   5.3501  ?   ?    15.436   5.3501      ?      ? 
1 1 1  -19  -27    1 o   11.714   4.7722  ?   ?    11.714   4.7722      ?      ? 
1 1 1  -19  -27    2 o   15.318   4.8314  ?   ?    15.318   4.8314      ?      ? 
1 1 1  -19  -27    3 o   13.233   5.0825  ?   ?    13.233   5.0825      ?      ? 
1 1 1  -19  -27    4 o   12.638   4.9245  ?   ?    12.638   4.9245      ?      ? 
1 1 1  -19  -27    5 o   18.313   4.8866  ?   ?    18.313   4.8866      ?      ? 
1 1 1  -19  -27    6 o   12.150   5.0761  ?   ?    12.150   5.0761      ?      ? 
1 1 1  -19  -27    7 o   11.842   4.9993  ?   ?    11.842   4.9993      ?      ? 
1 1 1  -19  -26    1 o   12.018   4.6246  ?   ?    12.018   4.6246      ?      ? 
1 1 1  -19  -26    2 o   11.831   4.7337  ?   ?    11.831   4.7337      ?      ? 
1 1 1  -19  -26    3 o   26.552   3.9439  ?   ?    26.552   3.9439      ?      ? 
1 1 1  -19  -26    4 o   25.056   3.7036  ?   ?    25.056   3.7036      ?      ? 
1 1 1  -19  -26    5 o   9.9740   4.3986  ?   ?    9.9740   4.3986      ?      ? 
1 1 1  -19  -26    6 o   30.175   3.5590  ?   ?    30.175   3.5590      ?      ? 
1 1 1  -19  -26    7 o   13.293   4.8740  ?   ?    13.293   4.8740      ?      ? 
1 1 1  -19  -26    8 o   12.791   5.1079  ?   ?    12.791   5.1079      ?      ? 
1 1 1  -19  -26    9 o   13.907   5.0204  ?   ?    13.907   5.0204      ?      ? 
1 1 1  -19  -25    1 o   21.200   3.9981  ?   ?    21.200   3.9981      ?      ? 
1 1 1  -19  -25    2 o   35.600   2.6129  ?   ?    35.600   2.6129      ?      ? 
1 1 1  -19  -25    3 o   20.130   4.8531  ?   ?    20.130   4.8531      ?      ? 
1 1 1  -19  -25    4 o   17.372   4.6475  ?   ?    17.372   4.6475      ?      ? 
1 1 1  -19  -25    5 o   24.484   3.4702  ?   ?    24.484   3.4702      ?      ? 
1 1 1  -19  -25    6 o   18.686   4.3968  ?   ?    18.686   4.3968      ?      ? 
1 1 1  -19  -25    7 o   21.065   4.4139  ?   ?    21.065   4.4139      ?      ? 
1 1 1  -19  -25    8 o   22.435   4.5433  ?   ?    22.435   4.5433      ?      ? 
1 1 1  -19  -25    9 o   13.659   5.1534  ?   ?    13.659   5.1534      ?      ? 
1 1 1  -19  -25   10 f   19.278   4.5796  ?   ?    19.278   4.5796      ?      ? 
1 1 1  -19  -24    1 o   8.6672   3.9421  ?   ?    8.6672   3.9421      ?      ? 
1 1 1  -19  -24    2 o   10.088   4.2313  ?   ?    10.088   4.2313      ?      ? 
1 1 1  -19  -24    3 o   10.443   4.2233  ?   ?    10.443   4.2233      ?      ? 
1 1 1  -19  -24    4 o   10.108   4.1503  ?   ?    10.108   4.1503      ?      ? 
1 1 1  -19  -24    5 o   15.385   4.7201  ?   ?    15.385   4.7201      ?      ? 
1 1 1  -19  -24    6 o   15.493   4.5148  ?   ?    15.493   4.5148      ?      ? 
1 1 1  -19  -24    7 o   26.922   3.0297  ?   ?    26.922   3.0297      ?      ? 
1 1 1  -19  -24    8 o   18.050   6.2981  ?   ?    18.050   6.2981      ?      ? 
1 1 1  -19  -24    9 o   22.542   4.1111  ?   ?    22.542   4.1111      ?      ? 
1 1 1  -19  -24   10 o   34.681   3.0089  ?   ?    34.681   3.0089      ?      ? 
1 1 1  -19  -24   11 o   16.774   4.5925  ?   ?    16.774   4.5925      ?      ? 
1 1 1  -19  -24   12 o   25.292   3.4702  ?   ?    25.292   3.4702      ?      ? 
1 1 1  -19  -23    1 o   53.879   2.5701  ?   ?    53.879   2.5701      ?      ? 
1 1 1  -19  -23    2 o   18.981   5.0416  ?   ?    18.981   5.0416      ?      ? 
1 1 1  -19  -23    3 o   24.273   3.4329  ?   ?    24.273   3.4329      ?      ? 
1 1 1  -19  -23    4 o   14.409   4.4432  ?   ?    14.409   4.4432      ?      ? 
1 1 1  -19  -23    5 o   28.874   2.9070  ?   ?    28.874   2.9070      ?      ? 
1 1 1  -19  -23    6 o   31.462   2.6935  ?   ?    31.462   2.6935      ?      ? 
1 1 1  -19  -23    7 o   10.157   4.0758  ?   ?    10.157   4.0758      ?      ? 
1 1 1  -19  -23    8 o   22.875   3.6906  ?   ?    22.875   3.6906      ?      ? 
1 1 1  -19  -23    9 o   12.500   4.6530  ?   ?    12.500   4.6530      ?      ? 
1 1 1  -19  -23   10 o   15.493   4.6839  ?   ?    15.493   4.6839      ?      ? 
1 1 1  -19  -23   11 o   9.1113   4.0175  ?   ?    9.1113   4.0175      ?      ? 
1 1 1  -19  -23   12 o   7.3395   3.5062  ?   ?    7.3395   3.5062      ?      ? 
1 1 1  -19  -23   13 o   18.713   4.4163  ?   ?    18.713   4.4163      ?      ? 
1 1 1  -19  -22    1 o   42.004   2.6540  ?   ?    42.004   2.6540      ?      ? 
1 1 1  -19  -22    2 o   24.788   2.8727  ?   ?    24.788   2.8727      ?      ? 
1 1 1  -19  -22    3 o   21.497   3.1508  ?   ?    21.497   3.1508      ?      ? 
1 1 1  -19  -22    4 o   13.441   4.6699  ?   ?    13.441   4.6699      ?      ? 
1 1 1  -19  -22    5 o   21.172   3.4136  ?   ?    21.172   3.4136      ?      ? 
1 1 1  -19  -22    6 o   27.543   2.7768  ?   ?    27.543   2.7768      ?      ? 
1 1 1  -19  -22    7 o   23.997   3.0321  ?   ?    23.997   3.0321      ?      ? 
1 1 1  -19  -22    8 o   18.444   3.9253  ?   ?    18.444   3.9253      ?      ? 
1 1 1  -19  -22    9 o   23.318   3.3084  ?   ?    23.318   3.3084      ?      ? 
1 1 1  -19  -22   10 o   21.704   4.8333  ?   ?    21.704   4.8333      ?      ? 
1 1 1  -19  -22   11 o   21.400   3.4917  ?   ?    21.400   3.4917      ?      ? 
1 1 1  -19  -22   12 o   9.1212   3.9333  ?   ?    9.1212   3.9333      ?      ? 
1 1 1  -19  -22   13 f   18.300   5.6774  ?   ?    18.300   5.6774      ?      ? 
1 1 1  -19  -22   14 o   29.062   2.4645  ?   ?    29.062   2.4645      ?      ? 
1 1 1  -19  -21    1 o   10.250   4.3280  ?   ?    10.250   4.3280      ?      ? 
1 1 1  -19  -21    2 o   12.400   4.2535  ?   ?    12.400   4.2535      ?      ? 
1 1 1  -19  -21    3 o   50.320   2.2971  ?   ?    50.320   2.2971      ?      ? 
1 1 1  -19  -21    4 o   15.176   4.0551  ?   ?    15.176   4.0551      ?      ? 
1 1 1  -19  -21    5 o   16.413   4.1637  ?   ?    16.413   4.1637      ?      ? 
1 1 1  -19  -21    6 o   42.989   2.4723  ?   ?    42.989   2.4723      ?      ? 
1 1 1  -19  -21    7 o   29.439   2.5644  ?   ?    29.439   2.5644      ?      ? 
1 1 1  -19  -21    8 o   13.129   4.4284  ?   ?    13.129   4.4284      ?      ? 
1 1 1  -19  -21    9 o   9.5074   4.0434  ?   ?    9.5074   4.0434      ?      ? 
1 1 1  -19  -21   10 o   34.968   2.8999  ?   ?    34.968   2.8999      ?      ? 
1 1 1  -19  -21   11 o   38.812   2.5792  ?   ?    38.812   2.5792      ?      ? 
1 1 1  -19  -21   12 o   25.018   3.0179  ?   ?    25.018   3.0179      ?      ? 
1 1 1  -19  -21   13 o   17.885   3.6530  ?   ?    17.885   3.6530      ?      ? 
1 1 1  -19  -21   14 o   16.279   3.9281  ?   ?    16.279   3.9281      ?      ? 
1 1 1  -19  -21   15 o   13.446   3.8606  ?   ?    13.446   3.8606      ?      ? 
1 1 1  -19  -20    1 o   15.984   3.9576  ?   ?    15.984   3.9576      ?      ? 
1 1 1  -19  -20    2 o   44.536   3.0447  ?   ?    44.536   3.0447      ?      ? 
1 1 1  -19  -20    3 o   57.048   2.4305  ?   ?    57.048   2.4305      ?      ? 
1 1 1  -19  -20    4 o   32.205   2.3699  ?   ?    32.205   2.3699      ?      ? 
1 1 1  -19  -20    5 o   51.616   2.0070  ?   ?    51.616   2.0070      ?      ? 
1 1 1  -19  -20    6 o   69.251   2.4492  ?   ?    69.251   2.4492      ?      ? 
1 1 1  -19  -20    7 o   41.128   2.4827  ?   ?    41.128   2.4827      ?      ? 
1 1 1  -19  -20    8 o   34.078   2.2399  ?   ?    34.078   2.2399      ?      ? 
1 1 1  -19  -20    9 o   19.132   3.6363  ?   ?    19.132   3.6363      ?      ? 
1 1 1  -19  -20   10 o   44.107   2.7982  ?   ?    44.107   2.7982      ?      ? 
1 1 1  -19  -20   11 o   13.382   4.0602  ?   ?    13.382   4.0602      ?      ? 
1 1 1  -19  -20   12 o   14.934   4.1783  ?   ?    14.934   4.1783      ?      ? 
1 1 1  -19  -20   13 o   18.513   3.7869  ?   ?    18.513   3.7869      ?      ? 
1 1 1  -19  -20   14 o   15.544   3.5729  ?   ?    15.544   3.5729      ?      ? 
1 1 1  -19  -20   15 o   8.5341   3.8118  ?   ?    8.5341   3.8118      ?      ? 
1 1 1  -19  -20   16 o   14.666   4.6858  ?   ?    14.666   4.6858      ?      ? 
1 1 1  -19  -19    1 o   17.839   4.5273  ?   ?    17.839   4.5273      ?      ? 
1 1 1  -19  -19    2 o   8.0212   3.5695  ?   ?    8.0212   3.5695      ?      ? 
1 1 1  -19  -19    3 o   26.659   2.2515  ?   ?    26.659   2.2515      ?      ? 
1 1 1  -19  -19    4 o   14.344   3.4799  ?   ?    14.344   3.4799      ?      ? 
1 1 1  -19  -19    5 o   52.563   2.2589  ?   ?    52.563   2.2589      ?      ? 
1 1 1  -19  -19    6 f   41.836   2.3069  ?   ?    41.836   2.3069      ?      ? 
1 1 1  -19  -19    7 o   20.363   1.9449  ?   ?    20.363   1.9449      ?      ? 
1 1 1  -19  -19    8 o   48.882   2.2485  ?   ?    48.882   2.2485      ?      ? 
1 1 1  -19  -19    9 o   36.393   2.3013  ?   ?    36.393   2.3013      ?      ? 
1 1 1  -19  -19   10 o   15.269   3.6903  ?   ?    15.269   3.6903      ?      ? 
1 1 1  -19  -19   11 o   25.463   2.2931  ?   ?    25.463   2.2931      ?      ? 
1 1 1  -19  -19   12 o   11.883   4.0147  ?   ?    11.883   4.0147      ?      ? 
1 1 1  -19  -19   13 o   12.616   3.5655  ?   ?    12.616   3.5655      ?      ? 
1 1 1  -19  -19   14 o   10.379   3.8169  ?   ?    10.379   3.8169      ?      ? 
1 1 1  -19  -19   15 o   18.992   2.8045  ?   ?    18.992   2.8045      ?      ? 
1 1 1  -19  -19   16 o   8.5175   3.3814  ?   ?    8.5175   3.3814      ?      ? 
1 1 1  -19  -19   17 o   14.360   3.3465  ?   ?    14.360   3.3465      ?      ? 
1 1 1  -19  -18    1 o   34.773   1.5454   31.265   2.4651   38.282   1.8644 -7.016762 3.090721 
1 1 1  -19  -18    2 o   51.305   2.2452  ?   ?    51.305   2.2452      ?      ? 
1 1 1  -19  -18    3 o   74.382   2.6350  ?   ?    74.382   2.6350      ?      ? 
1 1 1  -19  -18    4 o   36.173   1.9663  ?   ?    36.173   1.9663      ?      ? 
1 1 1  -19  -18    5 o   63.861   2.4360  ?   ?    63.861   2.4360      ?      ? 
1 1 1  -19  -18    6 o   70.712   2.3998  ?   ?    70.712   2.3998      ?      ? 
1 1 1  -19  -18    7 o   46.674   1.9766  ?   ?    46.674   1.9766      ?      ? 
1 1 1  -19  -18    8 o   9.6999   3.6221  ?   ?    9.6999   3.6221      ?      ? 
1 1 1  -19  -18    9 o   16.941   3.6045  ?   ?    16.941   3.6045      ?      ? 
1 1 1  -19  -18   10 o   36.551   2.4448  ?   ?    36.551   2.4448      ?      ? 
1 1 1  -19  -18   11 o   24.126   2.1688  ?   ?    24.126   2.1688      ?      ? 
1 1 1  -19  -18   12 o   16.964   2.3966  ?   ?    16.964   2.3966      ?      ? 
1 1 1  -19  -18   13 o   16.735   3.0855  ?   ?    16.735   3.0855      ?      ? 
1 1 1  -19  -18   14 o   7.2752   2.9903  ?   ?    7.2752   2.9903      ?      ? 
1 1 1  -19  -18   15 o   8.0739   3.3176  ?   ?    8.0739   3.3176      ?      ? 
1 1 1  -19  -18   16 o   9.0441   3.1883  ?   ?    9.0441   3.1883      ?      ? 
1 1 1  -19  -18   17 o   10.606   3.4592  ?   ?    10.606   3.4592      ?      ? 
1 1 1  -19  -18   18 o   7.4414   3.0874  ?   ?    7.4414   3.0874      ?      ? 
1 1 1  -19  -17    1 o   26.759   1.8064   29.947   2.6352   23.572   2.4715 6.374554 3.612832 
1 1 1  -19  -17    2 o   35.843   1.3950   39.113   1.9832   32.573   1.9625 6.540653 2.790017 
1 1 1  -19  -17    3 o   41.716   1.9653  ?   ?    41.716   1.9653      ?      ? 
1 1 1  -19  -17    4 o   49.998   1.6918  ?   ?    49.998   1.6918      ?      ? 
1 1 1  -19  -17    5 o   32.873   1.8496  ?   ?    32.873   1.8496      ?      ? 
1 1 1  -19  -17    6 o   93.838   3.3941  ?   ?    93.838   3.3941      ?      ? 
1 1 1  -19  -17    7 o   44.050   1.9705  ?   ?    44.050   1.9705      ?      ? 
1 1 1  -19  -17    8 o   15.223   2.3553  ?   ?    15.223   2.3553      ?      ? 
1 1 1  -19  -17    9 o   29.646   1.9267  ?   ?    29.646   1.9267      ?      ? 
1 1 1  -19  -17   10 o   19.249   2.2214  ?   ?    19.249   2.2214      ?      ? 
1 1 1  -19  -17   11 o   39.624   2.0169  ?   ?    39.624   2.0169      ?      ? 
1 1 1  -19  -17   12 o   19.745   2.1622  ?   ?    19.745   2.1622      ?      ? 
1 1 1  -19  -17   13 o   10.356   2.7996  ?   ?    10.356   2.7996      ?      ? 
1 1 1  -19  -17   14 f   11.394   2.6009  ?   ?    11.394   2.6009      ?      ? 
1 1 1  -19  -17   15 o   13.874   2.5965  ?   ?    13.874   2.5965      ?      ? 
1 1 1  -19  -17   16 o   20.066   2.0760  ?   ?    20.066   2.0760      ?      ? 
1 1 1  -19  -17   17 o   11.654   3.1944  ?   ?    11.654   3.1944      ?      ? 
1 1 1  -19  -17   18 o   11.400   3.1033  ?   ?    11.400   3.1033      ?      ? 
1 1 1  -19  -17   19 o   17.430   2.5034  ?   ?    17.430   2.5034      ?      ? 
1 1 1  -19  -16    1 o   94.110   2.7749   89.664   4.7870   98.557   2.8079 -8.893509 5.549728 
1 1 1  -19  -16    2 o   62.283   1.8531   60.879   2.9411   63.687   2.2552 -2.808842 3.706182 
1 1 1  -19  -16    3 f   73.004   2.2602  ?   ?    73.004   2.2602      ?      ? 
1 1 1  -19  -16    4 o   98.854   3.2708  ?   ?    98.854   3.2708      ?      ? 
1 1 1  -19  -16    5 o   58.512   2.0532  ?   ?    58.512   2.0532      ?      ? 
1 1 1  -19  -16    6 o   51.789   2.0013  ?   ?    51.789   2.0013      ?      ? 
1 1 1  -19  -16    7 o   35.216   1.7225  ?   ?    35.216   1.7225      ?      ? 
1 1 1  -19  -16    8 o   55.433   2.1788  ?   ?    55.433   2.1788      ?      ? 
1 1 1  -19  -16    9 f   32.098   2.0161  ?   ?    32.098   2.0161      ?      ? 
1 1 1  -19  -16   10 o   13.790   2.5552  ?   ?    13.790   2.5552      ?      ? 
1 1 1  -19  -16   11 o   21.679   1.3901  ?   ?    21.679   1.3901      ?      ? 
1 1 1  -19  -16   12 o   15.935   1.5303  ?   ?    15.935   1.5303      ?      ? 
1 1 1  -19  -16   13 o   13.348   1.7420  ?   ?    13.348   1.7420      ?      ? 
1 1 1  -19  -16   14 o   12.987   1.3926  ?   ?    12.987   1.3926      ?      ? 
1 1 1  -19  -16   15 o   8.4049   2.4725  ?   ?    8.4049   2.4725      ?      ? 
1 1 1  -19  -16   16 o   13.058   1.4605  ?   ?    13.058   1.4605      ?      ? 
1 1 1  -19  -16   17 o   15.009   1.2319  ?   ?    15.009   1.2319      ?      ? 
1 1 1  -19  -16   18 o   4.9974   2.0597  ?   ?    4.9974   2.0597      ?      ? 
1 1 1  -19  -16   19 o   6.9355   1.8805  ?   ?    6.9355   1.8805      ?      ? 
1 1 1  -19  -16   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15    1 o   62.922   2.0661   56.083   3.3407   69.760   2.4321 -13.67669 4.132214 
1 1 1  -19  -15    2 o   58.094   1.6256   63.168   2.4951   53.020   2.0844 10.14788 3.251218 
1 1 1  -19  -15    3 o   27.719   1.2570   28.117   1.8996   27.320   1.6468 0.7973824 2.514016 
1 1 1  -19  -15    4 o   31.909   1.7583  ?   ?    31.909   1.7583      ?      ? 
1 1 1  -19  -15    5 o   66.837   3.5257  ?   ?    66.837   3.5257      ?      ? 
1 1 1  -19  -15    6 o   64.679   2.0038  ?   ?    64.679   2.0038      ?      ? 
1 1 1  -19  -15    7 o   35.048   1.5261  ?   ?    35.048   1.5261      ?      ? 
1 1 1  -19  -15    8 o   25.600   1.2464  ?   ?    25.600   1.2464      ?      ? 
1 1 1  -19  -15    9 o   22.300   0.8966  ?   ?    22.300   0.8966      ?      ? 
1 1 1  -19  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -15   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14    1 o   76.962   2.7114   74.460   4.1303   79.464   3.5138 -5.003647 5.422710 
1 1 1  -19  -14    2 o   93.056   2.4786   94.325   3.5082   91.786   3.5024 2.538757 4.957261 
1 1 1  -19  -14    3 o   52.754   1.5789   50.581   2.6828   54.927   1.6656 -4.346371 3.157785 
1 1 1  -19  -14    4 o   24.357   1.7173  ?   ?    24.357   1.7173      ?      ? 
1 1 1  -19  -14    5 o   27.009   1.4638  ?   ?    27.009   1.4638      ?      ? 
1 1 1  -19  -14    6 o   42.272   1.5689  ?   ?    42.272   1.5689      ?      ? 
1 1 1  -19  -14    7 o   29.443   1.6787  ?   ?    29.443   1.6787      ?      ? 
1 1 1  -19  -14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -14   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13    1 o   61.514   2.1345   61.573   3.0848   61.456   2.9510 0.1166306 4.268948 
1 1 1  -19  -13    2 o   37.133   1.7136   42.050   2.0031   32.217   2.7807 9.833321 3.427102 
1 1 1  -19  -13    3 o   8.9912   2.2204   8.0358   3.1862   9.9467   3.0934 -1.910888 4.440871 
1 1 1  -19  -13    4 o   47.633   1.4622   46.225   2.4580   49.042   1.5843 -2.816212 2.924390 
1 1 1  -19  -13    5 o   82.291   3.0696  ?   ?    82.291   3.0696      ?      ? 
1 1 1  -19  -13    6 o   30.679   1.8736  ?   ?    30.679   1.8736      ?      ? 
1 1 1  -19  -13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -13   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12    1 o   76.016   2.7892   78.369   4.2706   73.663   3.5890 4.705788 5.578471 
1 1 1  -19  -12    2 o   84.139   2.7161   90.831   3.0177   77.446   4.5168 13.38559 5.432101 
1 1 1  -19  -12    3 o   56.891   1.9462   51.647   3.4545   62.135   1.7938 -10.48798 3.892448 
1 1 1  -19  -12    4 o   55.826   1.4493   56.242   2.3299   55.411   1.7242 0.8314972 2.898530 
1 1 1  -19  -12    5 o   60.409   2.5438  ?   ?    60.409   2.5438      ?      ? 
1 1 1  -19  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -12   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11    1 o   65.914   2.4395   75.278   3.6086   56.551   3.2837 18.72699 4.879044 
1 1 1  -19  -11    2 f   73.513   2.2290   79.210   2.7981   67.817   3.4706 11.39320 4.458027 
1 1 1  -19  -11    3 o   96.555   3.2430   94.576   4.5258   98.535   4.6460 -3.959488 6.485999 
1 1 1  -19  -11    4 o   60.032   1.8695   54.576   3.2836   65.488   1.7884 -10.91140 3.739069 
1 1 1  -19  -11    5 o  149.888   4.5179  155.611   6.1775  144.165   6.5943 11.44643 9.035864 
1 1 1  -19  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -11   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10    1 o  102.203   3.3246  102.427   5.2696  101.979   4.0549 0.4474106 6.649131 
1 1 1  -19  -10    2 o   52.302   2.1807   42.434   3.4698   62.169   2.6424 -19.73556 4.361332 
1 1 1  -19  -10    3 o   11.110   2.4553   9.9533   3.4787   12.268   3.4658 -2.314301 4.910549 
1 1 1  -19  -10    4 o   62.684   2.1670   51.804   3.3274   73.564   2.7770 -21.75946 4.333967 
1 1 1  -19  -10    5 o   23.711   1.2343   23.711   1.2343  ?   ?       ?      ? 
1 1 1  -19  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19  -10   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9    1 o  119.336   4.0638  117.299   5.6747  121.373   5.8186 -4.074554 8.127625 
1 1 1  -19   -9    2 o   42.173   1.8032   39.045   2.7100   45.301   2.3796 -6.256523 3.606440 
1 1 1  -19   -9    3 o   92.852   3.0719   87.741   4.4301   97.964   4.2569 -10.22250 6.143877 
1 1 1  -19   -9    4 o   55.023   1.6656   56.004   2.1074   54.042   2.5798 1.962601 3.331172 
1 1 1  -19   -9    5 o  116.969   4.0353   94.434   6.1740  139.503   5.1977 -45.06855 8.070574 
1 1 1  -19   -9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -9   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8    1 o  116.651   4.1391  116.357   6.0451  116.944   5.6557 -0.5874481 8.278252 
1 1 1  -19   -8    2 o  172.790   6.2138  167.482   9.1501  178.099   8.4097 -10.61702 12.42766 
1 1 1  -19   -8    3 o   85.937   2.8970   83.623   4.3754   88.252   3.7983 -4.629822 5.794043 
1 1 1  -19   -8    4 f   51.705   1.8909   48.124   2.6567   55.286   2.6915 -7.162098 3.781846 
1 1 1  -19   -8    5 o   30.245   1.4495   24.405   2.3354   36.085   1.7177 -11.68042 2.899059 
1 1 1  -19   -8    6 o   11.554   0.9768   11.554   0.9768  ?   ?       ?      ? 
1 1 1  -19   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -8   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7    1 o   94.120   3.1866   95.785   4.4731   92.456   4.5397 3.329018 6.373179 
1 1 1  -19   -7    2 o   88.484   2.9589   85.241   4.3780   91.727   3.9817 -6.486435 5.917787 
1 1 1  -19   -7    3 o   49.236   1.8979   50.900   2.4982   47.572   2.8578 3.328133 3.795745 
1 1 1  -19   -7    4 o   96.306   3.2478   89.755   4.4521  102.857   4.7297 -13.10231 6.495512 
1 1 1  -19   -7    5 o  147.154   6.3752  ?   ?   147.154   6.3752      ?      ? 
1 1 1  -19   -7    6 o   74.219   2.5965   74.219   2.5965  ?   ?       ?      ? 
1 1 1  -19   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -7   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6    1 o   39.692   1.8641   41.040   2.6265   38.344   2.6460 2.695984 3.728265 
1 1 1  -19   -6    2 o   58.788   2.1646   60.021   2.9212   57.556   3.1952 2.465725 4.329282 
1 1 1  -19   -6    3 o   54.161   2.2749   49.993   3.3712   58.329   3.0553 -8.335281 4.549708 
1 1 1  -19   -6    4 o  116.967   3.7801  116.086   5.4008  117.849   5.2903 -1.762726 7.560135 
1 1 1  -19   -6    5 o   96.675   3.3685   91.541   4.9999  101.809   4.5152 -10.26712 6.736939 
1 1 1  -19   -6    6 o   52.437   1.8501   47.733   2.7825   57.141   2.4391 -9.408325 3.700174 
1 1 1  -19   -6    7 o   38.549   1.3297   38.549   1.3297  ?   ?       ?      ? 
1 1 1  -19   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -6   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5    1 o   55.879   1.9425   56.757   2.5740   55.001   2.9100 1.756195 3.885028 
1 1 1  -19   -5    2 o   10.911   2.9898   12.749   4.4154   9.0726   4.0323 3.675863 5.979575 
1 1 1  -19   -5    3 o   55.039   2.1963   52.782   3.3591   57.296   2.8305 -4.514572 4.392662 
1 1 1  -19   -5    4 o  145.515   4.3553  148.056   5.5235  142.974   6.7353 5.081680 8.710545 
1 1 1  -19   -5    5 o  161.530   5.3632  158.040   7.2058  165.020   7.9457 -6.980194 10.72650 
1 1 1  -19   -5    6 o   56.401   1.9783   52.862   2.8821   59.940   2.7106 -7.078156 3.956504 
1 1 1  -19   -5    7 o   43.822   1.5382   44.044   2.3445   43.600   1.9920 0.4439316 3.076478 
1 1 1  -19   -5    8 o   16.545   1.1087   16.545   1.1087  ?   ?       ?      ? 
1 1 1  -19   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -5   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4    1 o  100.306   3.5177  100.626   4.7004   99.986   5.2347 0.6393509 7.035376 
1 1 1  -19   -4    2 o   19.633   3.1943   16.714   4.6141   22.551   4.4186 -5.836885 6.388592 
1 1 1  -19   -4    3 o   44.240   2.0282   42.343   3.1422   46.137   2.5653 -3.793907 4.056402 
1 1 1  -19   -4    4 o  107.187   3.6720  105.220   5.2518  109.154   5.1336 -3.933456 7.344083 
1 1 1  -19   -4    5 o   82.064   2.7644   83.810   4.0719   80.318   3.7400 3.491646 5.528831 
1 1 1  -19   -4    6 o  106.966   3.2896  103.301   4.5231  110.631   4.7778 -7.329590 6.579230 
1 1 1  -19   -4    7 o   56.302   1.5934   58.664   2.1852   53.941   2.3195 4.722771 3.186704 
1 1 1  -19   -4    8 f   18.154   1.2762   17.292   1.5267   19.015   2.0454 -1.723145 2.552348 
1 1 1  -19   -4    9 f   45.153   1.9011   45.153   1.9011  ?   ?       ?      ? 
1 1 1  -19   -4   10 o   41.841   1.4004   41.841   1.4004  ?   ?       ?      ? 
1 1 1  -19   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -4   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3    1 o   11.491   3.2926   12.055   4.6277   10.926   4.6849 1.128774 6.585150 
1 1 1  -19   -3    2 o   74.142   2.5166   72.852   3.3005   75.432   3.8000 -2.580002 5.033233 
1 1 1  -19   -3    3 o  104.219   3.4462  100.820   4.8788  107.619   4.8685 -6.799194 6.892338 
1 1 1  -19   -3    4 o   76.244   2.7890   73.302   4.2252   79.186   3.6415 -5.884499 5.577930 
1 1 1  -19   -3    5 o   84.428   3.0975   84.968   4.5613   83.888   4.1920 1.079933 6.194991 
1 1 1  -19   -3    6 o   57.005   1.8484   56.501   2.3370   57.508   2.8644 -1.007580 3.696807 
1 1 1  -19   -3    7 o   11.590   2.8067   12.652   3.9805   10.528   3.9579 2.123776 5.613336 
1 1 1  -19   -3    8 o   21.929   1.3185   20.850   1.7176   23.008   2.0010 -2.158401 2.637071 
1 1 1  -19   -3    9 o   45.718   1.4211   42.933   1.9316   48.504   2.0850 -5.571598 2.842227 
1 1 1  -19   -3   10 o   64.323   1.6949   64.323   1.6949  ?   ?       ?      ? 
1 1 1  -19   -3   11 f   69.575   2.2705   69.575   2.2705  ?   ?       ?      ? 
1 1 1  -19   -3   12 o   29.163   1.2775   29.163   1.2775  ?   ?       ?      ? 
1 1 1  -19   -3   13 o   33.737   1.3250   33.737   1.3250  ?   ?       ?      ? 
1 1 1  -19   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -3   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -2    1 o   65.169   2.6138   63.546   3.1889   66.792   4.1424 -3.245434 5.227621 
1 1 1  -19   -2    2 o  102.289   3.7566   87.995   5.2198  116.584   5.4039 -28.58894 7.513249 
1 1 1  -19   -2    3 f  108.058   3.5760  105.163   5.3387  110.952   4.7590 -5.789780 7.151971 
1 1 1  -19   -2    4 o   40.959   2.0207   39.287   2.8638   42.630   2.8517 -3.343525 4.041426 
1 1 1  -19   -2    5 o   41.191   1.8376   39.397   2.7915   42.986   2.3904 -3.589397 3.675136 
1 1 1  -19   -2    6 f   46.428   2.1309   47.501   3.1044   45.354   2.9198 2.146252 4.261703 
1 1 1  -19   -2    7 o   40.400   1.8113   38.324   2.7010   42.475   2.4143 -4.150631 3.622691 
1 1 1  -19   -2    8 f   60.640   1.7524   56.059   2.1484   65.221   2.7690 -9.161873 3.504732 
1 1 1  -19   -2    9 o   31.784   1.2105   31.895   1.3729   31.674   1.9940 0.2209339 2.420907 
1 1 1  -19   -2   10 o   21.522   1.4390   21.522   1.4390  ?   ?       ?      ? 
1 1 1  -19   -2   11 o   70.280   2.1704   70.280   2.1704  ?   ?       ?      ? 
1 1 1  -19   -2   12 f   12.525   1.8247   12.525   1.8247  ?   ?       ?      ? 
1 1 1  -19   -2   13 o   36.573   1.2638   36.573   1.2638  ?   ?       ?      ? 
1 1 1  -19   -2   14 o   9.8582   3.6598   9.8582   3.6598  ?   ?       ?      ? 
1 1 1  -19   -2   15 o   7.8851   2.4877   7.8851   2.4877  ?   ?       ?      ? 
1 1 1  -19   -2   16 f   22.955   1.5091   22.955   1.5091  ?   ?       ?      ? 
1 1 1  -19   -2   17 o   15.285   1.7713   15.285   1.7713  ?   ?       ?      ? 
1 1 1  -19   -2   18 o   11.589   1.8506   11.589   1.8506  ?   ?       ?      ? 
1 1 1  -19   -2   19 o   26.289   1.7686   26.289   1.7686  ?   ?       ?      ? 
1 1 1  -19   -2   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -2   21 o   6.7177   2.9216   6.7177   2.9216  ?   ?       ?      ? 
1 1 1  -19   -2   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -2   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -19   -2   24 o   12.112   4.1737   12.112   4.1737  ?   ?       ?      ? 
1 1 1  -19   -1    1 o   35.259   2.5641   28.382   3.7416   42.137   3.5070 -13.75512 5.128214 
1 1 1  -19   -1    2 o   48.288   2.5551   39.002   3.5568   57.574   3.6691 -18.57269 5.110116 
1 1 1  -19   -1    3 o   51.591   2.2233   46.439   3.1630   56.742   3.1254 -10.30256 4.446628 
1 1 1  -19   -1    4 o   82.720   3.0551   77.779   4.4440   87.661   4.1936 -9.881607 6.110271 
1 1 1  -19   -1    5 o   44.140   2.0251   40.806   3.1574   47.473   2.5367 -6.666939 4.050199 
1 1 1  -19   -1    6 o  105.738   3.5234  105.023   5.0451  106.453   4.9198 -1.429871 7.046772 
1 1 1  -19   -1    7 o   59.524   2.2416   59.000   3.0608   60.048   3.2757 -1.048470 4.483171 
1 1 1  -19   -1    8 o   39.589   1.2127   38.717   1.4933   40.462   1.9112 -1.744637 2.425395 
1 1 1  -19   -1    9 o   39.820   1.3211   38.981   1.6329   40.660   2.0773 -1.678219 2.642288 
1 1 1  -19   -1   10 o   66.177   1.7536   62.626   2.0912   69.728   2.8157 -7.101173 3.507266 
1 1 1  -19   -1   11 o   35.923   1.5050   35.923   1.5050  ?   ?       ?      ? 
1 1 1  -19   -1   12 o   54.093   1.5271   54.093   1.5271  ?   ?       ?      ? 
1 1 1  -19   -1   13 o   61.796   2.3005   61.796   2.3005  ?   ?       ?      ? 
1 1 1  -19   -1   14 o   56.560   3.3918   56.560   3.3918  ?   ?       ?      ? 
1 1 1  -19   -1   15 o   23.096   2.3182   23.096   2.3182  ?   ?       ?      ? 
1 1 1  -19   -1   16 o   11.260   3.7479   11.260   3.7479  ?   ?       ?      ? 
1 1 1  -19   -1   17 o   37.573   1.9492   37.573   1.9492  ?   ?       ?      ? 
1 1 1  -19   -1   18 o   24.239   2.3294   24.239   2.3294  ?   ?       ?      ? 
1 1 1  -19   -1   19 o   14.670   2.8238   14.670   2.8238  ?   ?       ?      ? 
1 1 1  -19   -1   20 o   12.440   3.1165   12.440   3.1165  ?   ?       ?      ? 
1 1 1  -19   -1   21 o   17.458   2.4583   17.458   2.4583  ?   ?       ?      ? 
1 1 1  -19   -1   22 o   26.865   2.1250   26.865   2.1250  ?   ?       ?      ? 
1 1 1  -19   -1   23 o   36.052   2.2742   36.052   2.2742  ?   ?       ?      ? 
1 1 1  -19   -1   24 f   28.176   2.4443   28.176   2.4443  ?   ?       ?      ? 
1 1 1  -19    0    1 o   58.055   2.4368   57.536   3.0633   58.574   3.7906 -1.037083 4.873611 
1 1 1  -19    0    2 o   60.117   2.5347   59.657   3.1304   60.576   3.9874 -0.9183540 5.069430 
1 1 1  -19    0    3 o   31.502   2.5629   33.133   3.3161   29.870   3.9087 3.263226 5.125817 
1 1 1  -19    0    4 o   27.575   2.8992   28.303   4.2920   26.847   3.8987 1.455759 5.798329 
1 1 1  -19    0    5 o   70.007   2.8489   68.107   4.2806   71.906   3.7604 -3.799507 5.697712 
1 1 1  -19    0    6 o   30.665   2.3866   28.986   3.4128   32.344   3.3370 -3.357990 4.773151 
1 1 1  -19    0    7 o   11.442   3.2047   11.027   4.2672   11.857   4.7825 -0.8295851 6.409482 
1 1 1  -19    0    8 o   46.255   1.8151   44.954   2.8038   47.556   2.3059 -2.602688 3.630201 
1 1 1  -19    0    9 o   39.776   1.2434   40.196   1.5167   39.356   1.9709 0.8402214 2.486878 
1 1 1  -19    0   10 o   17.326   1.9009   15.672   2.3528   18.981   2.9863 -3.308834 3.801782 
1 1 1  -19    0   11 o   48.848   1.4242   49.830   1.8865   47.866   2.1342 1.964424 2.848437 
1 1 1  -19    0   12 o   9.1896   3.1087   9.1896   3.1087  ?   ?       ?      ? 
1 1 1  -19    0   13 o   25.051   1.6170   25.051   1.6170  ?   ?       ?      ? 
1 1 1  -19    0   14 o   65.915   2.8796   65.915   2.8796  ?   ?       ?      ? 
1 1 1  -19    0   15 f   25.312   2.6526   25.312   2.6526  ?   ?       ?      ? 
1 1 1  -19    0   16 o   20.938   2.4140   20.938   2.4140  ?   ?       ?      ? 
1 1 1  -19    0   17 o   47.076   2.2553   47.076   2.2553  ?   ?       ?      ? 
1 1 1  -19    0   18 o   9.1991   3.3882   9.1991   3.3882  ?   ?       ?      ? 
1 1 1  -19    0   19 o   7.9386   3.4650   7.9386   3.4650  ?   ?       ?      ? 
1 1 1  -19    0   20 o   11.592   3.7407   11.592   3.7407  ?   ?       ?      ? 
1 1 1  -19    0   21 o   30.826   2.7710   30.826   2.7710  ?   ?       ?      ? 
1 1 1  -19    0   22 o   18.668   3.5474   18.668   3.5474  ?   ?       ?      ? 
1 1 1  -19    0   23 o   22.612   3.1578   22.612   3.1578  ?   ?       ?      ? 
1 1 1  -19    0   24 o   20.423   2.8549   20.423   2.8549  ?   ?       ?      ? 
1 1 1  -19    1    1 o   39.797   2.4547   36.142   3.3162   43.451   3.6201 -7.309383 4.909382 
1 1 1  -19    1    2 o   41.133   2.3970   43.879   3.1297   38.387   3.6314 5.491966 4.793986 
1 1 1  -19    1    3 o   33.292   2.5723   34.438   3.4590   32.146   3.8081 2.292316 5.144504 
1 1 1  -19    1    4 o   35.394   2.5021   34.375   3.7350   36.412   3.3303 -2.037552 5.004142 
1 1 1  -19    1    5 o   56.395   2.1448   58.485   2.7813   54.305   3.2658 4.179901 4.289678 
1 1 1  -19    1    6 o   62.158   2.4026   61.698   3.5050   62.618   3.2870 -0.9198875 4.805115 
1 1 1  -19    1    7 o   26.208   2.3043   25.280   3.3735   27.135   3.1399 -1.855003 4.608588 
1 1 1  -19    1    8 o   45.962   1.8417   45.220   2.6666   46.703   2.5412 -1.483192 3.683491 
1 1 1  -19    1    9 o   34.106   1.4385   35.759   1.7493   32.453   2.2842 3.305126 2.877033 
1 1 1  -19    1   10 o   59.321   1.7206   59.575   2.0961   59.067   2.7290 0.5085335 3.441108 
1 1 1  -19    1   11 o   57.530   1.6087   59.352   1.8271   55.709   2.6483 3.642605 3.217471 
1 1 1  -19    1   12 o   64.264   1.9780   64.264   1.9780  ?   ?       ?      ? 
1 1 1  -19    1   13 o   28.948   1.7082   28.948   1.7082  ?   ?       ?      ? 
1 1 1  -19    1   14 o   44.412   1.6960   44.412   1.6960  ?   ?       ?      ? 
1 1 1  -19    1   15 o   14.642   3.1816   14.642   3.1816  ?   ?       ?      ? 
1 1 1  -19    1   16 o   10.600   3.7465   10.600   3.7465  ?   ?       ?      ? 
1 1 1  -19    1   17 o   25.021   2.4548   25.021   2.4548  ?   ?       ?      ? 
1 1 1  -19    1   18 o   32.368   2.1945   32.368   2.1945  ?   ?       ?      ? 
1 1 1  -19    1   19 o   11.086   3.9861   11.086   3.9861  ?   ?       ?      ? 
1 1 1  -19    1   20 f   18.197   4.1440   18.197   4.1440  ?   ?       ?      ? 
1 1 1  -19    1   21 o   34.319   3.4055   34.319   3.4055  ?   ?       ?      ? 
1 1 1  -19    1   22 f   41.912   2.6459   41.912   2.6459  ?   ?       ?      ? 
1 1 1  -19    1   23 o   24.080   2.5781   24.080   2.5781  ?   ?       ?      ? 
1 1 1  -19    1   24 o   12.351   4.0654   12.351   4.0654  ?   ?       ?      ? 
1 1 1  -19    2    1 o   17.091   3.9420   14.730   5.1704   19.453   5.9519 -4.723330 7.884003 
1 1 1  -19    2    2 o   75.893   3.1366   78.170   4.2081   73.617   4.6525 4.553032 6.273283 
1 1 1  -19    2    3 o   12.478   3.5751   10.504   4.4823   14.452   5.5708 -3.947833 7.150159 
1 1 1  -19    2    4 o   55.997   2.5565   57.749   3.5866   54.245   3.6442 3.504578 5.113089 
1 1 1  -19    2    5 o   14.318   3.6825   11.378   5.0430   17.257   5.3677 -5.879584 7.365043 
1 1 1  -19    2    6 o   60.853   2.6147   61.700   3.7216   60.006   3.6737 1.693336 5.229406 
1 1 1  -19    2    7 o   63.146   2.3938   63.370   3.4491   62.922   3.3204 0.4473190 4.787597 
1 1 1  -19    2    8 o   81.857   3.0426   82.063   4.3913   81.650   4.2126 0.4123611 6.085193 
1 1 1  -19    2    9 o   70.121   2.0036   69.566   2.2760   70.675   3.2980 -1.108658 4.007103 
1 1 1  -19    2   10 o   27.055   1.6250   24.610   2.0603   29.500   2.5136 -4.890318 3.250085 
1 1 1  -19    2   11 o   73.715   1.9402   70.933   2.5101   76.498   2.9592 -5.565308 3.880425 
1 1 1  -19    2   12 o   55.693   1.6713   56.717   1.9918   54.670   2.6842 2.047142 3.342503 
1 1 1  -19    2   13 o   7.8601   3.1956   7.8601   3.1956  ?   ?       ?      ? 
1 1 1  -19    2   14 o   39.435   1.7501   39.435   1.7501  ?   ?       ?      ? 
1 1 1  -19    2   15 o   33.265   2.4002   33.265   2.4002  ?   ?       ?      ? 
1 1 1  -19    2   16 o   17.745   3.3631   17.745   3.3631  ?   ?       ?      ? 
1 1 1  -19    2   17 o   35.384   2.4058   35.384   2.4058  ?   ?       ?      ? 
1 1 1  -19    2   18 o   9.0934   3.6202   9.0934   3.6202  ?   ?       ?      ? 
1 1 1  -19    2   19 o   33.158   2.6954   33.158   2.6954  ?   ?       ?      ? 
1 1 1  -19    2   20 o   27.655   3.2723   27.655   3.2723  ?   ?       ?      ? 
1 1 1  -19    2   21 o   12.222   4.0450   12.222   4.0450  ?   ?       ?      ? 
1 1 1  -19    2   22 o   8.3111   3.6839   8.3111   3.6839  ?   ?       ?      ? 
1 1 1  -19    2   23 o   26.431   3.4436   26.431   3.4436  ?   ?       ?      ? 
1 1 1  -19    2   24 o   20.897   4.3857   20.897   4.3857  ?   ?       ?      ? 
1 1 1  -19    3    1 o   41.278   2.5153   41.479   3.1708   41.078   3.9054 0.4016953 5.030552 
1 1 1  -19    3    2 o   46.425   2.7217   47.605   3.6451   45.245   4.0427 2.359722 5.443361 
1 1 1  -19    3    3 o   35.066   2.5708   34.195   3.3139   35.938   3.9311 -1.743118 5.141525 
1 1 1  -19    3    4 o   51.766   2.5893   50.601   3.6798   52.931   3.6436 -2.330151 5.178503 
1 1 1  -19    3    5 o   34.396   2.4722   32.507   3.4988   36.285   3.4936 -3.778217 4.944367 
1 1 1  -19    3    6 o   25.947   3.0610   24.545   4.8972   27.349   3.6738 -2.804810 6.122007 
1 1 1  -19    3    7 o   65.501   2.3614   66.382   3.2914   64.619   3.3871 1.763611 4.722888 
1 1 1  -19    3    8 o   89.275   3.0370   87.290   4.2154   91.259   4.3730 -3.968719 6.073957 
1 1 1  -19    3    9 o   82.794   2.5950   80.669   2.7884   84.918   4.3773 -4.248978 5.190038 
1 1 1  -19    3   10 o   42.098   1.6421   44.133   1.8824   40.064   2.6913 4.069016 3.284294 
1 1 1  -19    3   11 o   16.922   2.7223   20.352   2.3671   13.493   4.9031 6.859350 5.444560 
1 1 1  -19    3   12 o   34.989   1.9211   34.989   1.9211  ?   ?       ?      ? 
1 1 1  -19    3   13 o   7.2980   3.1773   7.2980   3.1773  ?   ?       ?      ? 
1 1 1  -19    3   14 o   34.042   2.0040   34.042   2.0040  ?   ?       ?      ? 
1 1 1  -19    3   15 o   58.265   2.7181   58.265   2.7181  ?   ?       ?      ? 
1 1 1  -19    3   16 o   37.202   2.5974   37.202   2.5974  ?   ?       ?      ? 
1 1 1  -19    3   17 o   47.895   3.0789   47.895   3.0789  ?   ?       ?      ? 
1 1 1  -19    3   18 o   19.368   3.8040   19.368   3.8040  ?   ?       ?      ? 
1 1 1  -19    3   19 o   19.483   3.2323   19.483   3.2323  ?   ?       ?      ? 
1 1 1  -19    3   20 o   23.292   3.1996   23.292   3.1996  ?   ?       ?      ? 
1 1 1  -19    3   21 o   16.430   4.0571   16.430   4.0571  ?   ?       ?      ? 
1 1 1  -19    3   22 o   8.0269   3.6149   8.0269   3.6149  ?   ?       ?      ? 
1 1 1  -19    3   23 o   9.9020   4.2970   9.9020   4.2970  ?   ?       ?      ? 
1 1 1  -19    4    1 o   61.046   2.6320   62.201   3.1240   59.890   4.2368 2.310345 5.263969 
1 1 1  -19    4    2 o   39.309   2.8377   38.459   4.1741   40.159   3.8453 -1.700058 5.675362 
1 1 1  -19    4    3 o   36.939   2.5172   35.228   3.4187   38.650   3.6956 -3.421337 5.034410 
1 1 1  -19    4    4 o   51.249   2.3887   52.014   3.9540   50.484   2.6813 1.529762 4.777367 
1 1 1  -19    4    5 o   63.474   2.7420   62.492   3.7249   64.455   4.0248 -1.963020 5.483914 
1 1 1  -19    4    6 o   51.887   2.4498   52.192   3.6108   51.582   3.3119 0.6098061 4.899649 
1 1 1  -19    4    7 o   32.184   2.4746   32.805   3.6264   31.562   3.3681 1.242294 4.949237 
1 1 1  -19    4    8 o   39.905   2.2022   40.322   3.4102   39.488   2.7872 0.8346481 4.404366 
1 1 1  -19    4    9 o   19.617   2.6274   21.553   2.4769   17.682   4.6345 3.870266 5.254878 
1 1 1  -19    4   10 o   15.580   2.9492   14.356   3.8834   16.805   4.4398 -2.448478 5.898489 
1 1 1  -19    4   11 o   9.3023   2.6702   9.5748   3.5598   9.0297   3.9810 0.5450916 5.340445 
1 1 1  -19    4   12 o   32.617   1.9443   31.727   2.0485   33.508   3.3054 -1.780254 3.888695 
1 1 1  -19    4   13 o   24.837   2.5240   24.837   2.5240  ?   ?       ?      ? 
1 1 1  -19    4   14 o   65.546   2.1978   65.546   2.1978  ?   ?       ?      ? 
1 1 1  -19    4   15 o   74.924   3.6213   74.924   3.6213  ?   ?       ?      ? 
1 1 1  -19    4   16 o   25.892   2.5773   25.892   2.5773  ?   ?       ?      ? 
1 1 1  -19    4   17 o   11.235   4.1229   11.235   4.1229  ?   ?       ?      ? 
1 1 1  -19    4   18 o   10.178   4.0271   10.178   4.0271  ?   ?       ?      ? 
1 1 1  -19    4   19 o   20.968   3.0443   20.968   3.0443  ?   ?       ?      ? 
1 1 1  -19    4   20 o   6.8178   3.1761   6.8178   3.1761  ?   ?       ?      ? 
1 1 1  -19    4   21 o   27.747   2.9782   27.747   2.9782  ?   ?       ?      ? 
1 1 1  -19    4   22 o   14.383   4.6181   14.383   4.6181  ?   ?       ?      ? 
1 1 1  -19    4   23 o   11.359   4.3977   11.359   4.3977  ?   ?       ?      ? 
1 1 1  -19    5    1 o   77.176   3.1304   76.287   4.1635   78.066   4.6758 -1.779404 6.260841 
1 1 1  -19    5    2 o   30.464   2.9623   30.299   3.9414   30.630   4.4234 -0.3302193 5.924667 
1 1 1  -19    5    3 o   17.337   4.0771   21.349   6.0052   13.324   5.5162 8.025332 8.154162 
1 1 1  -19    5    4 o   43.892   2.4815   43.787   3.2068   43.998   3.7878 -0.2106743 4.962914 
1 1 1  -19    5    5 o   26.499   3.2354   28.382   4.5534   24.616   4.5975 3.766382 6.470719 
1 1 1  -19    5    6 o   44.882   2.2414   44.174   3.1489   45.590   3.1906 -1.416416 4.482820 
1 1 1  -19    5    7 o   24.897   3.2841   26.968   4.8345   22.826   4.4463 4.141283 6.568252 
1 1 1  -19    5    8 o   14.100   3.4648   14.271   4.7908   13.928   5.0068 0.3437576 6.929605 
1 1 1  -19    5    9 o   39.582   1.7956   39.579   1.9072   39.585   3.0428 -0.6713867E-02 3.591110 
1 1 1  -19    5   10 o   20.617   2.7151   19.538   2.7925   21.695   4.6572 -2.156895 5.430198 
1 1 1  -19    5   11 o   26.416   1.9843   26.833   2.3295   25.998   3.2130 0.8347759 3.968645 
1 1 1  -19    5   12 o   22.995   2.4067   24.601   2.4411   21.390   4.1484 3.211094 4.813352 
1 1 1  -19    5   13 o   17.633   3.0852   19.377   2.9404   15.890   5.4246 3.487894 6.170301 
1 1 1  -19    5   14 o   44.993   2.0360   44.993   2.0360  ?   ?       ?      ? 
1 1 1  -19    5   15 o   77.239   2.9549   77.239   2.9549  ?   ?       ?      ? 
1 1 1  -19    5   16 o   31.164   2.6681   31.164   2.6681  ?   ?       ?      ? 
1 1 1  -19    5   17 o   10.442   4.1020   10.442   4.1020  ?   ?       ?      ? 
1 1 1  -19    5   18 f   15.006   4.2645   15.006   4.2645  ?   ?       ?      ? 
1 1 1  -19    5   19 o   26.729   2.8315   26.729   2.8315  ?   ?       ?      ? 
1 1 1  -19    5   20 f   22.422   3.1390   22.422   3.1390  ?   ?       ?      ? 
1 1 1  -19    5   21 f   33.378   2.4848   33.378   2.4848  ?   ?       ?      ? 
1 1 1  -19    5   22 o   27.156   3.1159   27.156   3.1159  ?   ?       ?      ? 
1 1 1  -19    5   23 o   21.217   4.3057   21.217   4.3057  ?   ?       ?      ? 
1 1 1  -19    6    1 o   16.076   4.1766   15.390   5.6520   16.761   6.1507 -1.370744 8.353214 
1 1 1  -19    6    2 o   32.553   2.8649   33.056   4.8387   32.050   3.0686 1.006645 5.729715 
1 1 1  -19    6    3 o   39.444   2.5775   39.326   3.6345   39.562   3.6557 -0.2365265 5.154985 
1 1 1  -19    6    4 o   17.555   3.8175   15.750   5.2824   19.359   5.5128 -3.609426 7.635096 
1 1 1  -19    6    5 o   48.142   2.3973   50.447   3.3769   45.837   3.4037 4.610043 4.794650 
1 1 1  -19    6    6 o   43.920   2.2993   42.975   3.2919   44.864   3.2110 -1.888851 4.598585 
1 1 1  -19    6    7 o   45.094   2.3668   46.226   3.5644   43.963   3.1149 2.262733 4.733627 
1 1 1  -19    6    8 o   15.301   3.5270   14.260   4.7717   16.343   5.1952 -2.082654 7.054026 
1 1 1  -19    6    9 o   26.784   2.1955   26.562   2.4149   27.006   3.6674 -0.4438477 4.391083 
1 1 1  -19    6   10 o   18.528   2.9442   18.631   3.6385   18.424   4.6297 0.2068253 5.888327 
1 1 1  -19    6   11 o   39.493   1.7870   38.184   2.1579   40.801   2.8489 -2.616520 3.573915 
1 1 1  -19    6   12 o   18.460   2.9532   18.715   3.4655   18.206   4.7829 0.5090485 5.906445 
1 1 1  -19    6   13 o   68.755   2.3587   64.359   2.7066   73.151   3.8638 -8.791885 4.717462 
1 1 1  -19    6   14 o   55.624   2.1625   55.624   2.1625  ?   ?       ?      ? 
1 1 1  -19    6   15 o   36.716   2.3253   36.716   2.3253  ?   ?       ?      ? 
1 1 1  -19    6   16 o   13.173   4.2587   13.173   4.2587  ?   ?       ?      ? 
1 1 1  -19    6   17 o   22.554   3.1082   22.554   3.1082  ?   ?       ?      ? 
1 1 1  -19    6   18 o   42.669   2.4726   42.669   2.4726  ?   ?       ?      ? 
1 1 1  -19    6   19 o   9.0882   3.8635   9.0882   3.8635  ?   ?       ?      ? 
1 1 1  -19    6   20 o   24.344   3.2643   24.344   3.2643  ?   ?       ?      ? 
1 1 1  -19    6   21 o   34.157   2.6287   34.157   2.6287  ?   ?       ?      ? 
1 1 1  -19    6   22 o   9.0936   3.9631   9.0936   3.9631  ?   ?       ?      ? 
1 1 1  -19    7    1 o   40.151   2.9331   38.384   4.0572   41.918   4.2367 -3.534641 5.866106 
1 1 1  -19    7    2 o   37.831   3.0064   38.222   4.3364   37.440   4.1652 0.7826042 6.012814 
1 1 1  -19    7    3 o   19.345   4.1665   21.349   5.7490   17.341   6.0321 4.007721 8.332915 
1 1 1  -19    7    4 o   19.728   3.7199   19.999   6.2176   19.457   4.0855 0.5421124 7.439784 
1 1 1  -19    7    5 o   26.197   3.4332   25.012   5.6103   27.382   3.9588 -2.370876 6.866364 
1 1 1  -19    7    6 o   18.431   3.7229   20.401   5.1206   16.461   5.4055 3.939693 7.445839 
1 1 1  -19    7    7 o   12.666   3.7590   14.718   5.8598   10.615   4.7100 4.103470 7.518096 
1 1 1  -19    7    8 o   17.291   3.5993   14.993   5.1098   19.590   5.0705 -4.597659 7.198611 
1 1 1  -19    7    9 o   24.507   2.4694   23.314   2.6518   25.701   4.1664 -2.386795 4.938720 
1 1 1  -19    7   10 o   29.788   2.0003   28.473   2.3216   31.103   3.2580 -2.630276 4.000571 
1 1 1  -19    7   11 o   22.441   2.3836   20.867   2.9156   24.016   3.7716 -3.148691 4.767137 
1 1 1  -19    7   12 o   44.464   1.9939   47.313   2.1642   41.616   3.3495 5.696812 3.987821 
1 1 1  -19    7   13 o   52.852   2.0200   48.189   2.3415   57.516   3.2921 -9.326290 4.039922 
1 1 1  -19    7   14 o   26.975   2.6374   26.975   2.6374  ?   ?       ?      ? 
1 1 1  -19    7   15 o   13.249   4.3833   13.249   4.3833  ?   ?       ?      ? 
1 1 1  -19    7   16 o   11.320   4.2618   11.320   4.2618  ?   ?       ?      ? 
1 1 1  -19    7   17 o   7.8218   3.6267   7.8218   3.6267  ?   ?       ?      ? 
1 1 1  -19    7   18 o   20.717   3.7108   20.717   3.7108  ?   ?       ?      ? 
1 1 1  -19    7   19 o   20.394   3.8677   20.394   3.8677  ?   ?       ?      ? 
1 1 1  -19    7   20 o   12.067   4.4272   12.067   4.4272  ?   ?       ?      ? 
1 1 1  -19    7   21 f   19.653   4.2615   19.653   4.2615  ?   ?       ?      ? 
1 1 1  -19    8    1 o   58.852   2.6929   59.142   3.7117   58.561   3.9025 0.5815735 5.385765 
1 1 1  -19    8    2 o   65.844   2.9890   64.881   4.3664   66.807   4.0831 -1.926643 5.978088 
1 1 1  -19    8    3 o   42.873   2.6417   44.854   3.3986   40.892   4.0452 3.961994 5.283377 
1 1 1  -19    8    4 o   26.039   3.2975   22.302   5.7187   29.776   3.2851 -7.473476 6.595078 
1 1 1  -19    8    5 o   14.961   4.1023   14.491   6.0661   15.431   5.5242 -0.9408379 8.204520 
1 1 1  -19    8    6 o   11.995   3.4171   13.776   5.3089   10.213   4.3038 3.562490 6.834271 
1 1 1  -19    8    7 o   52.822   2.5469   54.346   3.7980   51.298   3.3944 3.047176 5.093768 
1 1 1  -19    8    8 o   20.286   3.5806   22.069   4.7993   18.502   5.3150 3.566751 7.161178 
1 1 1  -19    8    9 o   29.410   2.1542   27.546   2.4723   31.273   3.5285 -3.726582 4.308455 
1 1 1  -19    8   10 o   9.0210   2.8435   8.2001   3.5905   9.8419   4.4102 -1.641826 5.686940 
1 1 1  -19    8   11 o   12.706   3.2554   11.466   4.1005   13.945   5.0573 -2.479739 6.510756 
1 1 1  -19    8   12 o   23.654   2.6278   22.956   3.4612   24.352   3.9549 -1.396288 5.255565 
1 1 1  -19    8   13 o   28.571   2.3070   30.737   2.4112   26.405   3.9338 4.332014 4.613993 
1 1 1  -19    8   14 o   14.837   3.1768   17.730   3.9237   11.943   4.9972 5.786966 6.353524 
1 1 1  -19    8   15 o   36.001   2.6453   36.001   2.6453  ?   ?       ?      ? 
1 1 1  -19    8   16 o   26.385   3.0685   26.385   3.0685  ?   ?       ?      ? 
1 1 1  -19    8   17 o   30.895   2.7452   30.895   2.7452  ?   ?       ?      ? 
1 1 1  -19    8   18 o   30.536   3.1485   30.536   3.1485  ?   ?       ?      ? 
1 1 1  -19    8   19 o   24.044   3.5354   24.044   3.5354  ?   ?       ?      ? 
1 1 1  -19    8   20 o   32.654   2.9547   32.654   2.9547  ?   ?       ?      ? 
1 1 1  -19    8   21 o   27.775   3.3392   27.775   3.3392  ?   ?       ?      ? 
1 1 1  -19    9    1 o   14.973   4.1504   17.274   6.0927   12.673   5.6377 4.600933 8.300859 
1 1 1  -19    9    2 o   29.282   3.9853   26.757   6.2910   31.808   4.8943 -5.050478 7.970632 
1 1 1  -19    9    3 o   18.310   4.4611   19.220   6.4898   17.401   6.1227 1.819572 8.922208 
1 1 1  -19    9    4 o   21.173   3.6962   17.958   6.2937   24.388   3.8780 -6.430040 7.392492 
1 1 1  -19    9    5 o   49.542   2.8174   46.018   4.4554   53.067   3.4496 -7.049324 5.634749 
1 1 1  -19    9    6 o   59.713   2.6518   59.308   3.9758   60.118   3.5100 -0.8103180 5.303511 
1 1 1  -19    9    7 o   44.308   2.5278   44.673   3.6515   43.944   3.4965 0.7296906 5.055586 
1 1 1  -19    9    8 o   19.368   3.1336   22.793   2.9698   15.942   5.5188 6.850663 6.267133 
1 1 1  -19    9    9 o   12.513   3.3226   11.719   4.0533   13.306   5.2658 -1.587264 6.645161 
1 1 1  -19    9   10 o   34.935   2.0836   35.416   2.3983   34.455   3.4078 0.9611626 4.167116 
1 1 1  -19    9   11 o   42.549   2.0240   44.001   2.2823   41.096   3.3434 2.904797 4.048089 
1 1 1  -19    9   12 f   48.779   2.0118   48.859   2.2653   48.699   3.3252 0.1601067 4.023521 
1 1 1  -19    9   13 o   13.465   3.3981   11.792   4.2641   15.139   5.2921 -3.346564 6.796219 
1 1 1  -19    9   14 o   17.218   3.3925   15.478   4.2789   18.958   5.2657 -3.479766 6.785017 
1 1 1  -19    9   15 o   37.332   2.5529   37.332   2.5529  ?   ?       ?      ? 
1 1 1  -19    9   16 o   23.080   3.5651   23.080   3.5651  ?   ?       ?      ? 
1 1 1  -19    9   17 o   15.735   4.7277   15.735   4.7277  ?   ?       ?      ? 
1 1 1  -19    9   18 o   21.981   4.1846   21.981   4.1846  ?   ?       ?      ? 
1 1 1  -19    9   19 o   12.930   4.8519   12.930   4.8519  ?   ?       ?      ? 
1 1 1  -19    9   20 o   22.377   5.4898   22.377   5.4898  ?   ?       ?      ? 
1 1 1  -19   10    1 o   25.080   3.9696   26.680   6.3377   23.480   4.7817 3.200283 7.939196 
1 1 1  -19   10    2 o   17.964   4.5175   18.241   6.3812   17.687   6.3963 0.5541763 9.035061 
1 1 1  -19   10    3 o   17.279   4.4859   18.170   6.7177   16.388   5.9470 1.781269 8.971890 
1 1 1  -19   10    4 o   38.476   3.1101   36.778   4.9667   40.175   3.7448 -3.396290 6.220268 
1 1 1  -19   10    5 o   37.103   2.6224   35.335   4.0704   38.870   3.3076 -3.535046 5.244827 
1 1 1  -19   10    6 o   48.408   2.8028   48.378   4.3239   48.439   3.5676 -0.6073380E-01 5.605684 
1 1 1  -19   10    7 o   35.629   3.0045   34.496   4.7117   36.762   3.7294 -2.265285 6.009025 
1 1 1  -19   10    8 o   36.684   2.1251   36.142   2.3333   37.226   3.5524 -1.084015 4.250155 
1 1 1  -19   10    9 o   29.640   2.3891   28.612   2.8368   30.668   3.8450 -2.055822 4.778268 
1 1 1  -19   10   10 o   30.329   2.3920   32.662   2.6398   27.997   3.9897 4.664963 4.783980 
1 1 1  -19   10   11 o   32.142   2.1963   32.799   2.5183   31.485   3.5991 1.314671 4.392622 
1 1 1  -19   10   12 o   20.130   3.1228   20.146   3.7142   20.114   5.0213 0.3193474E-01 6.245698 
1 1 1  -19   10   13 o   13.700   3.4769   10.888   4.3097   16.512   5.4572 -5.623850 6.953748 
1 1 1  -19   10   14 o   9.4789   3.0377   8.9902   4.0040   9.9677   4.5692 -0.9775124 6.075353 
1 1 1  -19   10   15 o   14.485   5.5432   14.485   5.5432  ?   ?       ?      ? 
1 1 1  -19   10   16 f   22.546   4.5372   22.546   4.5372  ?   ?       ?      ? 
1 1 1  -19   10   17 o   21.590   4.1868   21.590   4.1868  ?   ?       ?      ? 
1 1 1  -19   10   18 o   20.042   4.5514   20.042   4.5514  ?   ?       ?      ? 
1 1 1  -19   10   19 o   13.785   4.7959   13.785   4.7959  ?   ?       ?      ? 
1 1 1  -19   11    1 o   38.901   2.8837   36.781   4.7737   41.021   3.2365 -4.239319 5.767473 
1 1 1  -19   11    2 o   25.211   4.6252   24.707   8.2093   25.714   4.2636 -1.007345 9.250482 
1 1 1  -19   11    3 o   27.978   4.5860   30.281   4.9305   25.674   7.7340 4.607378 9.171959 
1 1 1  -19   11    4 o   27.022   3.7144   25.628   5.7985   28.416   4.6439 -2.787918 7.428874 
1 1 1  -19   11    5 f   34.624   3.2329   37.673   4.8446   31.575   4.2822 6.097879 6.465872 
1 1 1  -19   11    6 o   18.576   4.0746   24.280   6.4482   12.873   4.9829 11.40622 8.149122 
1 1 1  -19   11    7 o   26.289   3.5617   26.143   5.1457   26.435   4.9260 -0.2914982 7.123462 
1 1 1  -19   11    8 o   46.403   2.1545   45.185   2.4616   47.621   3.5366 -2.436165 4.308945 
1 1 1  -19   11    9 o   24.957   2.4275   25.225   3.1928   24.689   3.6575 0.5354443 4.854975 
1 1 1  -19   11   10 o   14.870   3.5384   13.599   4.4620   16.142   5.4928 -2.543315 7.076760 
1 1 1  -19   11   11 o   29.047   2.2125   28.745   2.9460   29.349   3.3017 -0.6037083 4.424913 
1 1 1  -19   11   12 o   11.644   3.3999   10.734   4.4397   12.553   5.1503 -1.818824 6.799741 
1 1 1  -19   11   13 o   17.496   3.4093   19.865   3.9627   15.127   5.5489 4.737864 6.818568 
1 1 1  -19   11   14 o   26.554   2.7655   26.026   3.2608   27.082   4.4677 -1.055605 5.531079 
1 1 1  -19   11   15 o   17.804   3.8772   19.891   4.6488   15.717   6.2064 4.174663 7.754411 
1 1 1  -19   11   16 o   10.017   4.3742   10.017   4.3742  ?   ?       ?      ? 
1 1 1  -19   11   17 o   12.098   4.4250   12.098   4.4250  ?   ?       ?      ? 
1 1 1  -19   12    1 o   16.279   5.0532   16.635   7.3850   15.924   6.8994 0.7113657 10.10643 
1 1 1  -19   12    2 o   15.929   4.1384   16.034   6.1929   15.825   5.4913 0.2094269 8.276896 
1 1 1  -19   12    3 o   21.261   4.6267   24.432   5.6204   18.091   7.3510 6.341307 9.253403 
1 1 1  -19   12    4 o   41.695   4.1355   42.933   5.7514   40.458   5.9441 2.474476 8.271091 
1 1 1  -19   12    5 o   27.433   5.0054   32.582   6.6105   22.285   7.5179 10.29719 10.01083 
1 1 1  -19   12    6 o   20.692   4.4088   22.722   5.8205   18.663   6.6236 4.058949 8.817572 
1 1 1  -19   12    7 o   29.071   4.4587   29.093   6.6173   29.050   5.9775 0.4253769E-01 8.917372 
1 1 1  -19   12    8 o   44.161   1.9240   42.576   2.6266   45.747   2.8121 -3.171196 3.847913 
1 1 1  -19   12    9 o   19.016   3.5546   17.989   4.2857   20.043   5.6723 -2.054230 7.109254 
1 1 1  -19   12   10 o   11.304   3.3509   9.7907   4.1752   12.818   5.2424 -3.026978 6.701874 
1 1 1  -19   12   11 o   14.875   3.5960   14.914   4.6553   14.836   5.4820 0.7726669E-01 7.191939 
1 1 1  -19   12   12 o   20.982   3.3968   24.223   3.9646   17.741   5.5167 6.481567 6.793561 
1 1 1  -19   12   13 f   11.120   3.3331   11.471   4.5495   10.769   4.8724 0.7021112 6.666194 
1 1 1  -19   12   14 o   30.031   2.6325   30.656   2.8892   29.407   4.4016 1.249310 5.265065 
1 1 1  -19   12   15 o   25.420   3.7934   27.056   3.7397   23.784   6.6012 3.271954 7.586843 
1 1 1  -19   12   16 o   19.388   4.5889   19.388   4.5889  ?   ?       ?      ? 
1 1 1  -19   13    1 o   16.905   4.8750   15.291   6.2724   18.519   7.4646 -3.227688 9.750047 
1 1 1  -19   13    2 o   19.201   4.5612   16.920   7.3378   21.481   5.4197 -4.560387 9.122338 
1 1 1  -19   13    3 o   16.847   5.0267   15.508   6.7923   18.186   7.4119 -2.678167 10.05344 
1 1 1  -19   13    4 f   15.663   4.5714   16.270   6.2409   15.055   6.6815 1.214861 9.142838 
1 1 1  -19   13    5 o   21.031   4.7821   22.313   6.2166   19.750   7.2682 2.563202 9.564155 
1 1 1  -19   13    6 o   19.671   4.7722   24.561   7.2269   14.782   6.2343 9.779066 9.544373 
1 1 1  -19   13    7 o   20.916   4.9908   19.511   7.2364   22.321   6.8752 -2.810186 9.981656 
1 1 1  -19   13    8 o   53.374   3.0980   54.963   3.5980   51.784   5.0444 3.179092 6.196087 
1 1 1  -19   13    9 o   25.677   3.7442   26.917   3.0228   24.437   6.8511 2.480379 7.488323 
1 1 1  -19   13   10 o   16.654   3.9834   18.215   4.6511   15.093   6.4681 3.122336 7.966752 
1 1 1  -19   13   11 o   12.406   3.8710   10.578   4.5696   14.234   6.2496 -3.656318 7.742076 
1 1 1  -19   13   12 f   31.524   3.8734   33.824   3.9486   29.225   6.6650 4.599754 7.746844 
1 1 1  -19   13   13 o   25.411   2.5691   28.589   3.1249   22.233   4.0789 6.355539 5.138267 
1 1 1  -19   13   14 o   31.166   2.9886   36.600   2.8634   25.732   5.2466 10.86815 5.977133 
1 1 1  -19   14    1 o   22.492   5.8735   21.471   8.5090   23.513   8.0987 -2.041534 11.74705 
1 1 1  -19   14    2 o   27.526   4.7787   24.985   8.4467   30.066   4.4717 -5.081251 9.557377 
1 1 1  -19   14    3 o   15.162   4.5729   14.847   6.0596   15.477   6.8504 -0.6306076 9.145826 
1 1 1  -19   14    4 o   25.259   4.9437   20.434   6.5610   30.084   7.3969 -9.650150 9.887392 
1 1 1  -19   14    5 o   38.943   4.1021   39.870   6.1875   38.015   5.3873 1.854748 8.204177 
1 1 1  -19   14    6 o   14.429   3.9852   13.139   6.1276   15.718   5.0971 -2.578812 7.970377 
1 1 1  -19   14    7 o   11.034   3.2202   10.067   4.3639   12.000   4.7366 -1.933226 6.440416 
1 1 1  -19   14    8 o   33.206   2.2745   34.025   2.8161   32.388   3.5725 1.636791 4.548969 
1 1 1  -19   14    9 o   12.896   3.4487   11.810   4.6213   13.983   5.1205 -2.173279 6.897488 
1 1 1  -19   14   10 o   14.086   3.8962   15.583   5.1499   12.588   5.8482 2.994680 7.792480 
1 1 1  -19   14   11 o   15.601   4.2558   14.045   5.0138   17.157   6.8783 -3.111956 8.511654 
1 1 1  -18  -30    1 o   20.855   5.2656  ?   ?    20.855   5.2656      ?      ? 
1 1 1  -18  -29    1 o   29.591   3.6357  ?   ?    29.591   3.6357      ?      ? 
1 1 1  -18  -29    2 o   21.178   4.9470  ?   ?    21.178   4.9470      ?      ? 
1 1 1  -18  -29    3 o   17.774   5.4586  ?   ?    17.774   5.4586      ?      ? 
1 1 1  -18  -29    4 o   13.307   5.2924  ?   ?    13.307   5.2924      ?      ? 
1 1 1  -18  -28    1 o   14.132   5.0668  ?   ?    14.132   5.0668      ?      ? 
1 1 1  -18  -28    2 o   19.485   5.0814  ?   ?    19.485   5.0814      ?      ? 
1 1 1  -18  -28    3 o   11.878   5.0374  ?   ?    11.878   5.0374      ?      ? 
1 1 1  -18  -28    4 o   12.734   5.2106  ?   ?    12.734   5.2106      ?      ? 
1 1 1  -18  -28    5 o   27.311   5.3990  ?   ?    27.311   5.3990      ?      ? 
1 1 1  -18  -28    6 o   19.620   5.2224  ?   ?    19.620   5.2224      ?      ? 
1 1 1  -18  -27    1 o   13.036   4.9105  ?   ?    13.036   4.9105      ?      ? 
1 1 1  -18  -27    2 o   12.040   4.8068  ?   ?    12.040   4.8068      ?      ? 
1 1 1  -18  -27    3 o   29.196   3.5400  ?   ?    29.196   3.5400      ?      ? 
1 1 1  -18  -27    4 f   25.044   5.8674  ?   ?    25.044   5.8674      ?      ? 
1 1 1  -18  -27    5 o   12.951   4.9458  ?   ?    12.951   4.9458      ?      ? 
1 1 1  -18  -27    6 o   14.434   5.1464  ?   ?    14.434   5.1464      ?      ? 
1 1 1  -18  -27    7 o   14.233   5.9410  ?   ?    14.233   5.9410      ?      ? 
1 1 1  -18  -27    8 o   22.176   4.9751  ?   ?    22.176   4.9751      ?      ? 
1 1 1  -18  -26    1 o   18.433   4.6401  ?   ?    18.433   4.6401      ?      ? 
1 1 1  -18  -26    2 o   35.248   2.7306  ?   ?    35.248   2.7306      ?      ? 
1 1 1  -18  -26    3 o   21.710   3.9561  ?   ?    21.710   3.9561      ?      ? 
1 1 1  -18  -26    4 o   10.150   4.4123  ?   ?    10.150   4.4123      ?      ? 
1 1 1  -18  -26    5 o   21.935   4.3110  ?   ?    21.935   4.3110      ?      ? 
1 1 1  -18  -26    6 o   13.789   5.5700  ?   ?    13.789   5.5700      ?      ? 
1 1 1  -18  -26    7 o   14.101   5.0085  ?   ?    14.101   5.0085      ?      ? 
1 1 1  -18  -26    8 o   14.556   5.1455  ?   ?    14.556   5.1455      ?      ? 
1 1 1  -18  -26    9 o   11.649   4.7187  ?   ?    11.649   4.7187      ?      ? 
1 1 1  -18  -26   10 o   13.305   4.9429  ?   ?    13.305   4.9429      ?      ? 
1 1 1  -18  -25    1 o   41.884   2.5358  ?   ?    41.884   2.5358      ?      ? 
1 1 1  -18  -25    2 o   9.3122   4.0888  ?   ?    9.3122   4.0888      ?      ? 
1 1 1  -18  -25    3 o   11.422   4.5109  ?   ?    11.422   4.5109      ?      ? 
1 1 1  -18  -25    4 o   10.930   4.5736  ?   ?    10.930   4.5736      ?      ? 
1 1 1  -18  -25    5 o   14.541   4.9515  ?   ?    14.541   4.9515      ?      ? 
1 1 1  -18  -25    6 o   13.861   4.8887  ?   ?    13.861   4.8887      ?      ? 
1 1 1  -18  -25    7 o   23.284   3.8329  ?   ?    23.284   3.8329      ?      ? 
1 1 1  -18  -25    8 o   16.297   6.2196  ?   ?    16.297   6.2196      ?      ? 
1 1 1  -18  -25    9 o   15.455   5.1819  ?   ?    15.455   5.1819      ?      ? 
1 1 1  -18  -25   10 o   9.2339   4.0873  ?   ?    9.2339   4.0873      ?      ? 
1 1 1  -18  -25   11 o   10.846   4.4902  ?   ?    10.846   4.4902      ?      ? 
1 1 1  -18  -24    1 o   18.022   4.1136  ?   ?    18.022   4.1136      ?      ? 
1 1 1  -18  -24    2 o   44.109   2.4645  ?   ?    44.109   2.4645      ?      ? 
1 1 1  -18  -24    3 o   27.998   2.8688  ?   ?    27.998   2.8688      ?      ? 
1 1 1  -18  -24    4 o   30.417   2.7713  ?   ?    30.417   2.7713      ?      ? 
1 1 1  -18  -24    5 o   27.683   3.0228  ?   ?    27.683   3.0228      ?      ? 
1 1 1  -18  -24    6 o   25.834   3.4516  ?   ?    25.834   3.4516      ?      ? 
1 1 1  -18  -24    7 o   30.537   3.0579  ?   ?    30.537   3.0579      ?      ? 
1 1 1  -18  -24    8 o   17.138   5.0026  ?   ?    17.138   5.0026      ?      ? 
1 1 1  -18  -24    9 o   34.159   3.3575  ?   ?    34.159   3.3575      ?      ? 
1 1 1  -18  -24   10 o   21.022   4.0256  ?   ?    21.022   4.0256      ?      ? 
1 1 1  -18  -24   11 o   16.549   4.5755  ?   ?    16.549   4.5755      ?      ? 
1 1 1  -18  -24   12 o   21.050   4.4108  ?   ?    21.050   4.4108      ?      ? 
1 1 1  -18  -23    1 o   58.765   2.6414  ?   ?    58.765   2.6414      ?      ? 
1 1 1  -18  -23    2 o   25.383   3.2986  ?   ?    25.383   3.2986      ?      ? 
1 1 1  -18  -23    3 o   28.643   2.8021  ?   ?    28.643   2.8021      ?      ? 
1 1 1  -18  -23    4 o   20.794   3.2986  ?   ?    20.794   3.2986      ?      ? 
1 1 1  -18  -23    5 o   12.384   4.3476  ?   ?    12.384   4.3476      ?      ? 
1 1 1  -18  -23    6 o   41.309   2.4894  ?   ?    41.309   2.4894      ?      ? 
1 1 1  -18  -23    7 o   41.482   2.5767  ?   ?    41.482   2.5767      ?      ? 
1 1 1  -18  -23    8 o   54.873   4.2594  ?   ?    54.873   4.2594      ?      ? 
1 1 1  -18  -23    9 o   11.755   4.5814  ?   ?    11.755   4.5814      ?      ? 
1 1 1  -18  -23   10 o   33.427   2.6428  ?   ?    33.427   2.6428      ?      ? 
1 1 1  -18  -23   11 o   21.319   3.8790  ?   ?    21.319   3.8790      ?      ? 
1 1 1  -18  -23   12 o   23.125   3.5043  ?   ?    23.125   3.5043      ?      ? 
1 1 1  -18  -23   13 o   11.019   4.3743  ?   ?    11.019   4.3743      ?      ? 
1 1 1  -18  -23   14 o   37.384   2.9682   39.264   5.1516   35.504   2.9499 3.760719 5.936405 
1 1 1  -18  -22    1 o   24.647   3.0557  ?   ?    24.647   3.0557      ?      ? 
1 1 1  -18  -22    2 o   41.854   2.5432  ?   ?    41.854   2.5432      ?      ? 
1 1 1  -18  -22    3 o   14.421   4.2464  ?   ?    14.421   4.2464      ?      ? 
1 1 1  -18  -22    4 o   32.362   2.3759  ?   ?    32.362   2.3759      ?      ? 
1 1 1  -18  -22    5 o   11.743   4.2053  ?   ?    11.743   4.2053      ?      ? 
1 1 1  -18  -22    6 o   15.521   4.1404  ?   ?    15.521   4.1404      ?      ? 
1 1 1  -18  -22    7 o   32.462   2.8116  ?   ?    32.462   2.8116      ?      ? 
1 1 1  -18  -22    8 o   26.973   3.2475  ?   ?    26.973   3.2475      ?      ? 
1 1 1  -18  -22    9 o   12.458   4.5470  ?   ?    12.458   4.5470      ?      ? 
1 1 1  -18  -22   10 o   17.410   4.0034  ?   ?    17.410   4.0034      ?      ? 
1 1 1  -18  -22   11 o   14.640   4.4362  ?   ?    14.640   4.4362      ?      ? 
1 1 1  -18  -22   12 o   22.346   3.6008  ?   ?    22.346   3.6008      ?      ? 
1 1 1  -18  -22   13 o   27.536   2.6878  ?   ?    27.536   2.6878      ?      ? 
1 1 1  -18  -22   14 o   19.484   3.3993   21.687   5.5933   17.280   3.8647 4.407475 6.798543 
1 1 1  -18  -22   15 o   28.175   3.2713   29.849   5.6440   26.501   3.3092 3.347885 6.542600 
1 1 1  -18  -21    1 o   35.534   2.6368  ?   ?    35.534   2.6368      ?      ? 
1 1 1  -18  -21    2 o   12.880   4.4545  ?   ?    12.880   4.4545      ?      ? 
1 1 1  -18  -21    3 o   49.668   2.2377  ?   ?    49.668   2.2377      ?      ? 
1 1 1  -18  -21    4 o   79.876   3.2247  ?   ?    79.876   3.2247      ?      ? 
1 1 1  -18  -21    5 o   55.639   2.4017  ?   ?    55.639   2.4017      ?      ? 
1 1 1  -18  -21    6 o   40.985   2.4216  ?   ?    40.985   2.4216      ?      ? 
1 1 1  -18  -21    7 o   58.999   2.9395  ?   ?    58.999   2.9395      ?      ? 
1 1 1  -18  -21    8 o   13.767   4.5841  ?   ?    13.767   4.5841      ?      ? 
1 1 1  -18  -21    9 o   34.003   2.8232  ?   ?    34.003   2.8232      ?      ? 
1 1 1  -18  -21   10 o   41.779   2.3322  ?   ?    41.779   2.3322      ?      ? 
1 1 1  -18  -21   11 o   10.006   4.0656  ?   ?    10.006   4.0656      ?      ? 
1 1 1  -18  -21   12 o   17.597   3.9689  ?   ?    17.597   3.9689      ?      ? 
1 1 1  -18  -21   13 o   12.000   4.2084  ?   ?    12.000   4.2084      ?      ? 
1 1 1  -18  -21   14 o   13.357   4.6738  ?   ?    13.357   4.6738      ?      ? 
1 1 1  -18  -21   15 o   17.128   3.3570   16.010   5.9904   18.246   3.0320 -2.235653 6.714031 
1 1 1  -18  -21   16 f   29.730   2.8236   34.724   4.7871   24.736   2.9956 9.987722 5.647157 
1 1 1  -18  -20    1 o   21.229   3.3938  ?   ?    21.229   3.3938      ?      ? 
1 1 1  -18  -20    2 o   27.425   2.6155  ?   ?    27.425   2.6155      ?      ? 
1 1 1  -18  -20    3 o   27.745   2.8354  ?   ?    27.745   2.8354      ?      ? 
1 1 1  -18  -20    4 o   55.806   2.2791  ?   ?    55.806   2.2791      ?      ? 
1 1 1  -18  -20    5 o   18.095   3.4644  ?   ?    18.095   3.4644      ?      ? 
1 1 1  -18  -20    6 o   44.902   2.0815  ?   ?    44.902   2.0815      ?      ? 
1 1 1  -18  -20    7 o   31.401   2.0858  ?   ?    31.401   2.0858      ?      ? 
1 1 1  -18  -20    8 f   20.043   2.8116  ?   ?    20.043   2.8116      ?      ? 
1 1 1  -18  -20    9 o   24.464   3.2044  ?   ?    24.464   3.2044      ?      ? 
1 1 1  -18  -20   10 o   24.096   2.9849  ?   ?    24.096   2.9849      ?      ? 
1 1 1  -18  -20   11 o   33.535   2.6009  ?   ?    33.535   2.6009      ?      ? 
1 1 1  -18  -20   12 o   30.739   2.6329  ?   ?    30.739   2.6329      ?      ? 
1 1 1  -18  -20   13 o   8.3808   3.5082  ?   ?    8.3808   3.5082      ?      ? 
1 1 1  -18  -20   14 o   10.131   3.9481  ?   ?    10.131   3.9481      ?      ? 
1 1 1  -18  -20   15 o   15.391   3.2389   15.030   5.2678   15.753   3.7699 -0.7225237 6.477808 
1 1 1  -18  -20   16 o   18.142   3.4220   20.841   5.5562   15.444   3.9961 5.397577 6.843974 
1 1 1  -18  -20   17 o   12.782   3.3742   13.838   5.5451   11.726   3.8462 2.111680 6.748480 
1 1 1  -18  -19    1 o   30.659   2.3239  ?   ?    30.659   2.3239      ?      ? 
1 1 1  -18  -19    2 o   27.681   3.0184  ?   ?    27.681   3.0184      ?      ? 
1 1 1  -18  -19    3 o   63.910   2.5728  ?   ?    63.910   2.5728      ?      ? 
1 1 1  -18  -19    4 o   64.299   2.2248  ?   ?    64.299   2.2248      ?      ? 
1 1 1  -18  -19    5 o   32.097   1.8857  ?   ?    32.097   1.8857      ?      ? 
1 1 1  -18  -19    6 o   48.421   1.9644  ?   ?    48.421   1.9644      ?      ? 
1 1 1  -18  -19    7 o   26.705   2.1876  ?   ?    26.705   2.1876      ?      ? 
1 1 1  -18  -19    8 o   20.851   2.3512  ?   ?    20.851   2.3512      ?      ? 
1 1 1  -18  -19    9 o   23.946   2.9301  ?   ?    23.946   2.9301      ?      ? 
1 1 1  -18  -19   10 o   14.816   4.2352  ?   ?    14.816   4.2352      ?      ? 
1 1 1  -18  -19   11 o   31.176   2.3136  ?   ?    31.176   2.3136      ?      ? 
1 1 1  -18  -19   12 o   21.504   2.9608  ?   ?    21.504   2.9608      ?      ? 
1 1 1  -18  -19   13 o   13.348   4.8531  ?   ?    13.348   4.8531      ?      ? 
1 1 1  -18  -19   14 o   8.4906   3.5006  ?   ?    8.4906   3.5006      ?      ? 
1 1 1  -18  -19   15 o   12.837   4.0281  ?   ?    12.837   4.0281      ?      ? 
1 1 1  -18  -19   16 o   9.6302   3.0341   12.561   5.2444   6.6997   3.0527 5.860899 6.068166 
1 1 1  -18  -19   17 o   10.721   3.1428   11.853   5.1003   9.5880   3.6738 2.265435 6.285666 
1 1 1  -18  -19   18 o   10.163   3.0884   11.304   5.0050   9.0207   3.6196 2.283562 6.176716 
1 1 1  -18  -18    1 o   41.934   1.6147   40.979   2.6797   42.889   1.8024 -1.910244 3.229491 
1 1 1  -18  -18    2 o   78.779   2.8847  ?   ?    78.779   2.8847      ?      ? 
1 1 1  -18  -18    3 o   39.008   2.6448  ?   ?    39.008   2.6448      ?      ? 
1 1 1  -18  -18    4 o   36.599   1.6591  ?   ?    36.599   1.6591      ?      ? 
1 1 1  -18  -18    5 o   69.283   2.0206  ?   ?    69.283   2.0206      ?      ? 
1 1 1  -18  -18    6 o   43.742   1.6722  ?   ?    43.742   1.6722      ?      ? 
1 1 1  -18  -18    7 o   21.034   2.4724  ?   ?    21.034   2.4724      ?      ? 
1 1 1  -18  -18    8 o   36.804   1.8827  ?   ?    36.804   1.8827      ?      ? 
1 1 1  -18  -18    9 o   38.448   1.6869  ?   ?    38.448   1.6869      ?      ? 
1 1 1  -18  -18   10 o   15.918   4.3460  ?   ?    15.918   4.3460      ?      ? 
1 1 1  -18  -18   11 o   6.7828   3.0851  ?   ?    6.7828   3.0851      ?      ? 
1 1 1  -18  -18   12 o   11.997   4.5420  ?   ?    11.997   4.5420      ?      ? 
1 1 1  -18  -18   13 o   8.5403   3.4194  ?   ?    8.5403   3.4194      ?      ? 
1 1 1  -18  -18   14 o   16.486   2.9698  ?   ?    16.486   2.9698      ?      ? 
1 1 1  -18  -18   15 o   20.211   2.5864  ?   ?    20.211   2.5864      ?      ? 
1 1 1  -18  -18   16 o   9.5717   3.6316  ?   ?    9.5717   3.6316      ?      ? 
1 1 1  -18  -18   17 o   16.910   3.4378   19.652   5.3076   14.168   4.3709 5.484732 6.875661 
1 1 1  -18  -18   18 o   22.829   2.6415   25.492   4.6797   20.167   2.4515 5.324259 5.282923 
1 1 1  -18  -18   19 o   9.3952   2.9049   10.590   4.6836   8.2009   3.4377 2.388750 5.809776 
1 1 1  -18  -17    1 o   43.521   1.6245   45.143   2.6209   41.898   1.9203 3.244961 3.249084 
1 1 1  -18  -17    2 o   58.502   1.7939  ?   ?    58.502   1.7939      ?      ? 
1 1 1  -18  -17    3 o   80.006   2.6806  ?   ?    80.006   2.6806      ?      ? 
1 1 1  -18  -17    4 o   34.392   1.8903  ?   ?    34.392   1.8903      ?      ? 
1 1 1  -18  -17    5 o   49.303   2.0015  ?   ?    49.303   2.0015      ?      ? 
1 1 1  -18  -17    6 o   58.069   2.2388  ?   ?    58.069   2.2388      ?      ? 
1 1 1  -18  -17    7 o   17.773   2.5549  ?   ?    17.773   2.5549      ?      ? 
1 1 1  -18  -17    8 o   40.341   1.6698  ?   ?    40.341   1.6698      ?      ? 
1 1 1  -18  -17    9 o   16.628   2.2796  ?   ?    16.628   2.2796      ?      ? 
1 1 1  -18  -17   10 o   13.863   2.9965  ?   ?    13.863   2.9965      ?      ? 
1 1 1  -18  -17   11 o   10.207   3.3530  ?   ?    10.207   3.3530      ?      ? 
1 1 1  -18  -17   12 o   23.786   2.4901  ?   ?    23.786   2.4901      ?      ? 
1 1 1  -18  -17   13 o   18.929   2.1823  ?   ?    18.929   2.1823      ?      ? 
1 1 1  -18  -17   14 o   13.223   3.3882  ?   ?    13.223   3.3882      ?      ? 
1 1 1  -18  -17   15 o   14.343   2.6929  ?   ?    14.343   2.6929      ?      ? 
1 1 1  -18  -17   16 o   11.455   3.2053  ?   ?    11.455   3.2053      ?      ? 
1 1 1  -18  -17   17 o   15.588   4.4919  ?   ?    15.588   4.4919      ?      ? 
1 1 1  -18  -17   18 o   14.707   3.0421   18.104   5.1985   11.309   3.1613 6.794659 6.084288 
1 1 1  -18  -17   19 o   21.063   2.7653   22.256   4.9182   19.871   2.5299 2.385109 5.530693 
1 1 1  -18  -17   20 o   12.977   3.0076   14.132   5.0559   11.822   3.2591 2.310234 6.015278 
1 1 1  -18  -16    1 o  119.626   3.3604  120.973   5.5207  118.278   3.8327 2.694885 6.720714 
1 1 1  -18  -16    2 o   67.358   1.8822   66.027   3.0875   68.690   2.1537 -2.662483 3.764459 
1 1 1  -18  -16    3 o   93.493   3.7893  ?   ?    93.493   3.7893      ?      ? 
1 1 1  -18  -16    4 o   44.758   1.9324  ?   ?    44.758   1.9324      ?      ? 
1 1 1  -18  -16    5 o   41.558   1.8062  ?   ?    41.558   1.8062      ?      ? 
1 1 1  -18  -16    6 o   11.071   3.2742  ?   ?    11.071   3.2742      ?      ? 
1 1 1  -18  -16    7 o   90.652   3.6374  ?   ?    90.652   3.6374      ?      ? 
1 1 1  -18  -16    8 o   49.229   1.9089  ?   ?    49.229   1.9089      ?      ? 
1 1 1  -18  -16    9 o   37.595   1.5559  ?   ?    37.595   1.5559      ?      ? 
1 1 1  -18  -16   10 o   23.890   1.4380  ?   ?    23.890   1.4380      ?      ? 
1 1 1  -18  -16   11 o   69.073   3.2559  ?   ?    69.073   3.2559      ?      ? 
1 1 1  -18  -16   12 o   26.400   1.9091  ?   ?    26.400   1.9091      ?      ? 
1 1 1  -18  -16   13 o   26.562   1.9911  ?   ?    26.562   1.9911      ?      ? 
1 1 1  -18  -16   14 o   17.045   1.7770  ?   ?    17.045   1.7770      ?      ? 
1 1 1  -18  -16   15 o   12.367   3.2325  ?   ?    12.367   3.2325      ?      ? 
1 1 1  -18  -16   16 o   17.690   2.0534  ?   ?    17.690   2.0534      ?      ? 
1 1 1  -18  -16   17 o   23.707   2.1084  ?   ?    23.707   2.1084      ?      ? 
1 1 1  -18  -16   18 o   17.033   2.0661  ?   ?    17.033   2.0661      ?      ? 
1 1 1  -18  -16   19 o   21.856   2.3113   22.946   4.2604   20.766   1.7939 2.179977 4.622671 
1 1 1  -18  -16   20 o   20.673   2.6332   22.461   4.4974   18.885   2.7404 3.576530 5.266496 
1 1 1  -18  -15    1 o   49.745   1.6056   48.533   2.5707   50.958   1.9243 -2.424988 3.211127 
1 1 1  -18  -15    2 o   75.618   2.4170   73.171   4.1168   78.066   2.5336 -4.895264 4.833943 
1 1 1  -18  -15    3 o   39.001   1.4732  ?   ?    39.001   1.4732      ?      ? 
1 1 1  -18  -15    4 o   79.314   2.4703  ?   ?    79.314   2.4703      ?      ? 
1 1 1  -18  -15    5 o   96.614   4.1647  ?   ?    96.614   4.1647      ?      ? 
1 1 1  -18  -15    6 o   75.458   2.6362  ?   ?    75.458   2.6362      ?      ? 
1 1 1  -18  -15    7 o   65.728   2.2417  ?   ?    65.728   2.2417      ?      ? 
1 1 1  -18  -15    8 o   39.847   1.5650  ?   ?    39.847   1.5650      ?      ? 
1 1 1  -18  -15    9 o   32.665   1.5318  ?   ?    32.665   1.5318      ?      ? 
1 1 1  -18  -15   10 f   29.148   1.1467  ?   ?    29.148   1.1467      ?      ? 
1 1 1  -18  -15   11 o   26.721   1.2624  ?   ?    26.721   1.2624      ?      ? 
1 1 1  -18  -15   12 o   31.552   1.3960  ?   ?    31.552   1.3960      ?      ? 
1 1 1  -18  -15   13 o   26.499   1.6595  ?   ?    26.499   1.6595      ?      ? 
1 1 1  -18  -15   14 o   8.9089   2.3229  ?   ?    8.9089   2.3229      ?      ? 
1 1 1  -18  -15   15 o   10.388   1.6553  ?   ?    10.388   1.6553      ?      ? 
1 1 1  -18  -15   16 o   15.498   1.4280  ?   ?    15.498   1.4280      ?      ? 
1 1 1  -18  -15   17 o   13.052   2.3467  ?   ?    13.052   2.3467      ?      ? 
1 1 1  -18  -15   18 o   6.7110   2.4516  ?   ?    6.7110   2.4516      ?      ? 
1 1 1  -18  -15   19 o   7.5742   2.4962  ?   ?    7.5742   2.4962      ?      ? 
1 1 1  -18  -15   20 o   6.4557   2.4665  ?   ?    6.4557   2.4665      ?      ? 
1 1 1  -18  -15   21 f   8.8253   2.5576   9.8014   4.1321   7.8491   3.0150 1.952269 5.115123 
1 1 1  -18  -14    1 o   70.144   2.1154   72.586   3.4653   67.702   2.4274 4.883141 4.230894 
1 1 1  -18  -14    2 o   59.923   1.7497   57.676   2.9426   62.170   1.8941 -4.493660 3.499459 
1 1 1  -18  -14    3 o  134.297   4.1050  133.235   6.8467  135.359   4.5305 -2.124054 8.209934 
1 1 1  -18  -14    4 o  131.383   3.9492  ?   ?   131.383   3.9492      ?      ? 
1 1 1  -18  -14    5 o   59.806   1.9322  ?   ?    59.806   1.9322      ?      ? 
1 1 1  -18  -14    6 o   14.924   1.9395  ?   ?    14.924   1.9395      ?      ? 
1 1 1  -18  -14    7 o   39.215   1.3601  ?   ?    39.215   1.3601      ?      ? 
1 1 1  -18  -14    8 o   43.524   1.6097  ?   ?    43.524   1.6097      ?      ? 
1 1 1  -18  -14    9 o   17.135   0.8829  ?   ?    17.135   0.8829      ?      ? 
1 1 1  -18  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -14   19 o   19.741   1.1865  ?   ?    19.741   1.1865      ?      ? 
1 1 1  -18  -14   20 o   12.104   1.3912  ?   ?    12.104   1.3912      ?      ? 
1 1 1  -18  -14   21 o   8.3501   2.1107  ?   ?    8.3501   2.1107      ?      ? 
1 1 1  -18  -14   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13    1 o   33.626   1.8247   37.185   2.3592   30.066   2.7845 7.119587 3.649489 
1 1 1  -18  -13    2 o   84.185   4.0778   93.147   5.5737   75.223   5.9538 17.92357 8.155552 
1 1 1  -18  -13    3 o   84.162   2.0495   84.466   3.3108   83.857   2.4166 0.6086807 4.098936 
1 1 1  -18  -13    4 o   30.305   1.3643  ?   ?    30.305   1.3643      ?      ? 
1 1 1  -18  -13    5 o   59.059   2.0401  ?   ?    59.059   2.0401      ?      ? 
1 1 1  -18  -13    6 o   12.183   1.8505  ?   ?    12.183   1.8505      ?      ? 
1 1 1  -18  -13    7 o   39.837   2.0641  ?   ?    39.837   2.0641      ?      ? 
1 1 1  -18  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -13   22 o   6.7380   1.5628  ?   ?    6.7380   1.5628      ?      ? 
1 1 1  -18  -12    1 o   39.402   2.4566   56.973   2.9572   21.831   3.9236 35.14198 4.913179 
1 1 1  -18  -12    2 o   63.224   2.0264   61.359   2.9852   65.089   2.7412 -3.729786 4.052838 
1 1 1  -18  -12    3 o   55.818   1.8540   54.266   3.1432   57.371   1.9673 -3.105053 3.708090 
1 1 1  -18  -12    4 o   52.428   1.3370   53.865   2.1417   50.990   1.6011 2.875217 2.674055 
1 1 1  -18  -12    5 o   67.488   2.1383  ?   ?    67.488   2.1383      ?      ? 
1 1 1  -18  -12    6 o  106.637   4.6931  ?   ?   106.637   4.6931      ?      ? 
1 1 1  -18  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -12   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11    1 o  141.604   4.3932  154.475   6.3266  128.732   6.0971 25.74213 8.786323 
1 1 1  -18  -11    2 o  112.069   3.8292  130.554   5.5677   93.583   5.2585 36.97087 7.658405 
1 1 1  -18  -11    3 o   83.050   3.0062   91.709   4.1170   74.391   4.3818 17.31821 6.012429 
1 1 1  -18  -11    4 o   36.840   1.1520   33.849   1.9282   39.832   1.2612 -5.982979 2.304046 
1 1 1  -18  -11    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -11   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10    1 o   92.861   3.3533   76.143   5.1743  109.579   4.2669 -33.43650 6.706679 
1 1 1  -18  -10    2 o   34.999   1.7070   36.179   2.3143   33.819   2.5098 2.360252 3.413904 
1 1 1  -18  -10    3 o   65.658   2.2811   55.224   3.3726   76.093   3.0724 -20.86919 4.562226 
1 1 1  -18  -10    4 o   49.899   1.7058   45.869   2.7263   53.929   2.0509 -8.059551 3.411564 
1 1 1  -18  -10    5 o   12.114   1.4738   13.869   1.2374   10.359   2.6753 3.509830 2.947559 
1 1 1  -18  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18  -10   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9    1 o   35.631   1.6072   38.118   2.3366   33.144   2.2075 4.973835 3.214484 
1 1 1  -18   -9    2 o  106.463   4.1029   81.568   6.0812  131.358   5.5094 -49.79058 8.205711 
1 1 1  -18   -9    3 o   79.796   2.8251   70.849   4.1345   88.742   3.8511 -17.89255 5.650212 
1 1 1  -18   -9    4 o   22.351   1.4949   17.182   2.2649   27.520   1.9517 -10.33748 2.989794 
1 1 1  -18   -9    5 o   22.679   1.2803   22.679   1.2803  ?   ?       ?      ? 
1 1 1  -18   -9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -9   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8    1 o   69.584   2.3128   68.203   3.2694   70.964   3.2723 -2.760345 4.625691 
1 1 1  -18   -8    2 o   35.350   1.7083   30.824   2.6201   39.876   2.1926 -9.052591 3.416539 
1 1 1  -18   -8    3 o   20.312   1.5806   20.474   2.0786   20.150   2.3816 0.3245392 3.161146 
1 1 1  -18   -8    4 o   64.200   2.1798   59.534   3.3969   68.866   2.7328 -9.331394 4.359697 
1 1 1  -18   -8    5 o   47.784   1.6562   42.351   2.5795   53.218   2.0780 -10.86680 3.312370 
1 1 1  -18   -8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -8   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7    1 o  240.428   7.7779  235.006   9.7690  245.849   12.106 -10.84282 15.55575 
1 1 1  -18   -7    2 o  137.598   4.4865  134.899   6.0503  140.298   6.6265 -5.398956 8.973069 
1 1 1  -18   -7    3 o  108.801   3.6914  100.837   5.0355  116.764   5.3991 -15.92680 7.382835 
1 1 1  -18   -7    4 o   80.661   2.6337   75.432   3.9061   85.890   3.5339 -10.45770 5.267488 
1 1 1  -18   -7    5 o   72.623   2.5305   62.879   3.8985   82.367   3.2273 -19.48739 5.060973 
1 1 1  -18   -7    6 o   67.687   2.5377   67.687   2.5377  ?   ?       ?      ? 
1 1 1  -18   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -7   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6    1 o  143.516   4.7195  144.321   5.8676  142.712   7.3936 1.609329 9.438993 
1 1 1  -18   -6    2 o  138.357   4.4059  135.981   6.0427  140.734   6.4136 -4.753433 8.811816 
1 1 1  -18   -6    3 o  116.928   4.0952  116.738   5.5556  117.118   6.0180 -0.3802872 8.190326 
1 1 1  -18   -6    4 o  136.081   4.6162  126.010   6.2950  146.152   6.7534 -20.14140 9.232304 
1 1 1  -18   -6    5 o   78.095   2.1665   79.830   2.8443   76.361   3.2687 3.468933 4.332991 
1 1 1  -18   -6    6 o   63.153   1.7867   64.685   2.2539   61.620   2.7729 3.065197 3.573375 
1 1 1  -18   -6    7 o   40.321   1.0896   40.321   1.0896  ?   ?       ?      ? 
1 1 1  -18   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -6   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5    1 o   77.217   2.4789   76.568   3.2092   77.866   3.7789 -1.297760 4.957750 
1 1 1  -18   -5    2 o  108.880   4.1049  100.480   5.8224  117.279   5.7879 -16.79859 8.209813 
1 1 1  -18   -5    3 o  105.074   3.4237  105.285   4.2833  104.862   5.3425 0.4224167 6.847501 
1 1 1  -18   -5    4 o  170.743   5.7096  155.639   8.6101  185.848   7.5008 -30.20967 11.41913 
1 1 1  -18   -5    5 o  129.997   3.9363  126.509   5.6317  133.485   5.5012 -6.975883 7.872634 
1 1 1  -18   -5    6 o   73.644   2.1889   76.015   2.6862   71.272   3.4568 4.743118 4.377811 
1 1 1  -18   -5    7 o  141.129   3.3656  141.826   3.9288  140.431   5.4657 1.394821 6.731208 
1 1 1  -18   -5    8 o   54.689   1.8614   54.689   1.8614  ?   ?       ?      ? 
1 1 1  -18   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -5   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4    1 o   34.121   2.0316   34.256   2.7878   33.986   2.9559 0.2702408 4.063167 
1 1 1  -18   -4    2 o   63.088   1.9769   65.843   2.5578   60.332   3.0150 5.511395 3.953834 
1 1 1  -18   -4    3 o   57.657   1.8380   58.725   2.4340   56.589   2.7549 2.135586 3.676093 
1 1 1  -18   -4    4 o   72.812   2.7229   66.500   4.0742   79.123   3.6134 -12.62331 5.445699 
1 1 1  -18   -4    5 o   51.720   1.9100   51.551   2.8534   51.889   2.5399 -0.3372459 3.820085 
1 1 1  -18   -4    6 o   75.598   2.2781   79.533   2.7155   71.662   3.6585 7.871078 4.556133 
1 1 1  -18   -4    7 o   66.877   1.8947   67.901   2.5398   65.853   2.8123 2.047775 3.789402 
1 1 1  -18   -4    8 o   57.885   1.4422   54.176   1.6337   61.594   2.3770 -7.418159 2.884307 
1 1 1  -18   -4    9 o   78.102   2.5130   78.102   2.5130  ?   ?       ?      ? 
1 1 1  -18   -4   10 o   16.741   0.6137   16.741   0.6137  ?   ?       ?      ? 
1 1 1  -18   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -4   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3    1 o   87.170   2.8271   86.716   3.5373   87.624   4.4112 -0.9076080 5.654259 
1 1 1  -18   -3    2 o   57.762   2.1920   55.077   3.2975   60.446   2.8889 -5.368649 4.383980 
1 1 1  -18   -3    3 o  141.769   5.1666  132.701   7.4699  150.836   7.1396 -18.13522 10.33310 
1 1 1  -18   -3    4 o   53.802   1.7166   54.614   2.2984   52.991   2.5504 1.622864 3.433207 
1 1 1  -18   -3    5 o  121.359   4.4467  114.811   6.5626  127.908   6.0021 -13.09724 8.893446 
1 1 1  -18   -3    6 o   71.341   2.3323   71.976   2.7335   70.706   3.7798 1.269920 4.664633 
1 1 1  -18   -3    7 o   35.965   1.6048   38.467   2.3761   33.462   2.1576 5.004959 3.209499 
1 1 1  -18   -3    8 o   95.857   2.6317   90.926   3.2436  100.789   4.1451 -9.862862 5.263384 
1 1 1  -18   -3    9 o   36.429   1.1877   34.817   1.5556   38.040   1.7951 -3.222607 2.375339 
1 1 1  -18   -3   10 o   43.159   1.7910   43.159   1.7910  ?   ?       ?      ? 
1 1 1  -18   -3   11 o   37.875   1.5428   37.875   1.5428  ?   ?       ?      ? 
1 1 1  -18   -3   12 o   55.106   3.3653   55.106   3.3653  ?   ?       ?      ? 
1 1 1  -18   -3   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -18   -3   24 o   9.6465   4.1405   9.6465   4.1405  ?   ?       ?      ? 
1 1 1  -18   -3   25 o   19.044   4.3401   19.044   4.3401  ?   ?       ?      ? 
1 1 1  -18   -2    1 o   39.858   2.6217   41.301   3.7010   38.415   3.7142 2.886002 5.243353 
1 1 1  -18   -2    2 o   65.205   2.1226   65.706   2.7918   64.704   3.1980 1.001526 4.245158 
1 1 1  -18   -2    3 o   32.396   2.1016   30.844   3.1893   33.948   2.7378 -3.103741 4.203216 
1 1 1  -18   -2    4 o  107.196   3.3022  104.186   4.7514  110.206   4.5871 -6.019905 6.604320 
1 1 1  -18   -2    5 o  147.568   4.6556  151.771   5.6412  143.365   7.4079 8.406738 9.311268 
1 1 1  -18   -2    6 o   99.125   3.0899  102.369   3.7097   95.882   4.9424 6.486649 6.179734 
1 1 1  -18   -2    7 o   51.042   1.7237   51.679   2.1656   50.406   2.6822 1.273212 3.447340 
1 1 1  -18   -2    8 o   95.470   2.6410   90.844   3.1600  100.096   4.2325 -9.252220 5.281995 
1 1 1  -18   -2    9 o  112.720   3.2094  105.040   3.8919  120.399   5.1044 -15.35900 6.418849 
1 1 1  -18   -2   10 f  102.250   2.8968  102.250   2.8968  ?   ?       ?      ? 
1 1 1  -18   -2   11 o   47.906   1.4837   47.906   1.4837  ?   ?       ?      ? 
1 1 1  -18   -2   12 o   23.221   1.2067   23.221   1.2067  ?   ?       ?      ? 
1 1 1  -18   -2   13 o   70.996   2.7273   70.996   2.7273  ?   ?       ?      ? 
1 1 1  -18   -2   14 o   58.419   1.6804   58.419   1.6804  ?   ?       ?      ? 
1 1 1  -18   -2   15 o   31.582   1.2105   31.582   1.2105  ?   ?       ?      ? 
1 1 1  -18   -2   16 o   21.807   2.1822   21.807   2.1822  ?   ?       ?      ? 
1 1 1  -18   -2   17 o   42.305   2.8852   42.305   2.8852  ?   ?       ?      ? 
1 1 1  -18   -2   18 o   20.140   2.2658   20.140   2.2658  ?   ?       ?      ? 
1 1 1  -18   -2   19 o   6.3215   2.8023   6.3215   2.8023  ?   ?       ?      ? 
1 1 1  -18   -2   20 o   20.366   1.8269   20.366   1.8269  ?   ?       ?      ? 
1 1 1  -18   -2   21 o   11.617   3.7937   11.617   3.7937  ?   ?       ?      ? 
1 1 1  -18   -2   22 o   14.526   3.8687   14.526   3.8687  ?   ?       ?      ? 
1 1 1  -18   -2   23 o   15.995   2.9417   15.995   2.9417  ?   ?       ?      ? 
1 1 1  -18   -2   24 o   13.742   5.0793   13.742   5.0793  ?   ?       ?      ? 
1 1 1  -18   -2   25 o   25.085   2.6009   25.085   2.6009  ?   ?       ?      ? 
1 1 1  -18   -1    1 o   99.977   4.3411   82.126   5.6092  117.829   6.6270 -35.70334 8.682163 
1 1 1  -18   -1    2 o  122.380   4.5341  116.765   4.9816  127.994   7.5774 -11.22892 9.068261 
1 1 1  -18   -1    3 o   54.609   2.1640   54.618   3.0344   54.601   3.0862 0.1784897E-01 4.328094 
1 1 1  -18   -1    4 o   62.351   2.2505   63.008   3.0658   61.693   3.2953 1.315773 4.500906 
1 1 1  -18   -1    5 o   33.481   1.9475   37.579   2.2730   29.382   3.1630 8.197760 3.894967 
1 1 1  -18   -1    6 o   57.119   2.3990   56.575   3.5372   57.664   3.2418 -1.089718 4.797996 
1 1 1  -18   -1    7 o   73.197   2.4449   74.933   3.0341   71.462   3.8347 3.470581 4.889829 
1 1 1  -18   -1    8 o   45.401   1.3225   43.869   1.7097   46.933   2.0181 -3.064220 2.645002 
1 1 1  -18   -1    9 o   68.537   1.7890   66.178   2.0657   70.897   2.9215 -4.718140 3.578069 
1 1 1  -18   -1   10 o   83.483   2.0751   84.535   2.3884   82.431   3.3941 2.104149 4.150225 
1 1 1  -18   -1   11 o   58.108   2.1115   58.108   2.1115  ?   ?       ?      ? 
1 1 1  -18   -1   12 o   33.618   1.4660   33.618   1.4660  ?   ?       ?      ? 
1 1 1  -18   -1   13 o   56.596   1.9824   56.596   1.9824  ?   ?       ?      ? 
1 1 1  -18   -1   14 o   33.399   1.5916   33.399   1.5916  ?   ?       ?      ? 
1 1 1  -18   -1   15 o   12.151   2.5354   12.151   2.5354  ?   ?       ?      ? 
1 1 1  -18   -1   16 o   24.159   1.8443   24.159   1.8443  ?   ?       ?      ? 
1 1 1  -18   -1   17 f   25.212   2.0708   25.212   2.0708  ?   ?       ?      ? 
1 1 1  -18   -1   18 o   42.525   2.4777   42.525   2.4777  ?   ?       ?      ? 
1 1 1  -18   -1   19 o   11.307   3.2663   11.307   3.2663  ?   ?       ?      ? 
1 1 1  -18   -1   20 o   30.994   2.2801   30.994   2.2801  ?   ?       ?      ? 
1 1 1  -18   -1   21 o   31.377   2.0849   31.377   2.0849  ?   ?       ?      ? 
1 1 1  -18   -1   22 o   17.203   2.4902   17.203   2.4902  ?   ?       ?      ? 
1 1 1  -18   -1   23 o   15.041   3.0909   15.041   3.0909  ?   ?       ?      ? 
1 1 1  -18   -1   24 o   20.519   3.1663   20.519   3.1663  ?   ?       ?      ? 
1 1 1  -18   -1   25 o   26.379   2.3142   26.379   2.3142  ?   ?       ?      ? 
1 1 1  -18    0    1 o  131.891   4.8089  132.312   5.5160  131.470   7.8788 0.8425293 9.617776 
1 1 1  -18    0    2 o  130.402   5.3656  133.590   7.0240  127.213   8.1129 6.377518 10.73110 
1 1 1  -18    0    3 o   52.656   2.4250   48.304   3.3976   57.007   3.4610 -8.702976 4.850024 
1 1 1  -18    0    4 o   29.780   2.2420   28.584   2.8036   30.975   3.4995 -2.390717 4.483995 
1 1 1  -18    0    5 o   69.428   2.2436   71.786   2.7578   67.070   3.5398 4.716225 4.487263 
1 1 1  -18    0    6 o   65.974   2.5462   66.411   3.3717   65.537   3.8164 0.8740387 5.092450 
1 1 1  -18    0    7 o   64.605   2.1106   63.142   2.8174   66.067   3.1434 -2.925354 4.221189 
1 1 1  -18    0    8 o  134.225   3.4604  129.915   4.2081  138.534   5.4944 -8.619324 6.920747 
1 1 1  -18    0    9 o   26.834   1.4546   24.914   1.8012   28.754   2.2845 -3.839697 2.909175 
1 1 1  -18    0   10 o   78.990   2.1744   78.647   2.6662   79.333   3.4355 -0.6866379 4.348771 
1 1 1  -18    0   11 o  127.790   4.2098  127.790   4.2098  ?   ?       ?      ? 
1 1 1  -18    0   12 o   66.311   2.3281   66.311   2.3281  ?   ?       ?      ? 
1 1 1  -18    0   13 o   29.091   1.5490   29.091   1.5490  ?   ?       ?      ? 
1 1 1  -18    0   14 o   21.337   1.7798   21.337   1.7798  ?   ?       ?      ? 
1 1 1  -18    0   15 o   63.398   2.1804   63.398   2.1804  ?   ?       ?      ? 
1 1 1  -18    0   16 o   15.923   3.8071   15.923   3.8071  ?   ?       ?      ? 
1 1 1  -18    0   17 o   37.921   2.2155   37.921   2.2155  ?   ?       ?      ? 
1 1 1  -18    0   18 f   48.684   2.6239   48.684   2.6239  ?   ?       ?      ? 
1 1 1  -18    0   19 o   15.068   3.3663   15.068   3.3663  ?   ?       ?      ? 
1 1 1  -18    0   20 o   26.043   2.8090   26.043   2.8090  ?   ?       ?      ? 
1 1 1  -18    0   21 o   32.615   2.1307   32.615   2.1307  ?   ?       ?      ? 
1 1 1  -18    0   22 o   26.289   2.4018   26.289   2.4018  ?   ?       ?      ? 
1 1 1  -18    0   23 o   17.668   3.2830   17.668   3.2830  ?   ?       ?      ? 
1 1 1  -18    0   24 o   28.742   3.0897   28.742   3.0897  ?   ?       ?      ? 
1 1 1  -18    0   25 o   14.897   4.5689   14.897   4.5689  ?   ?       ?      ? 
1 1 1  -18    1    1 o   49.521   2.4894   49.863   2.9557   49.179   4.0064 0.6840134 4.978724 
1 1 1  -18    1    2 o   78.878   3.3490   78.429   4.4858   79.327   4.9741 -0.8985291 6.698036 
1 1 1  -18    1    3 o   66.771   2.6831   64.173   3.4681   69.370   4.0950 -5.196716 5.366216 
1 1 1  -18    1    4 o  116.579   4.7272  116.962   6.2264  116.196   7.1147 0.7657394 9.454493 
1 1 1  -18    1    5 o   43.050   2.2300   43.456   2.8208   42.645   3.4548 0.8110886 4.460076 
1 1 1  -18    1    6 o  116.521   3.9906  117.883   5.2836  115.158   5.9818 2.726021 7.981176 
1 1 1  -18    1    7 o   82.588   2.7516   82.474   3.9910   82.702   3.7891 -0.2281799 5.503219 
1 1 1  -18    1    8 o  102.255   3.1416  102.233   4.7417  102.277   4.1224 -0.4336548E-01 6.283150 
1 1 1  -18    1    9 o   65.225   1.9434   64.950   2.3565   65.501   3.0911 -0.5506744 3.886847 
1 1 1  -18    1   10 o   74.632   2.0818   75.735   2.4223   73.529   3.3865 2.205353 4.163661 
1 1 1  -18    1   11 o   85.435   2.5541   84.391   3.1704   86.478   4.0054 -2.087242 5.108275 
1 1 1  -18    1   12 o   53.318   1.9424   53.318   1.9424  ?   ?       ?      ? 
1 1 1  -18    1   13 o   30.471   1.6372   30.471   1.6372  ?   ?       ?      ? 
1 1 1  -18    1   14 o   30.969   1.6827   30.969   1.6827  ?   ?       ?      ? 
1 1 1  -18    1   15 o   71.805   2.3712   71.805   2.3712  ?   ?       ?      ? 
1 1 1  -18    1   16 o   32.332   2.3820   32.332   2.3820  ?   ?       ?      ? 
1 1 1  -18    1   17 o   32.083   1.9351   32.083   1.9351  ?   ?       ?      ? 
1 1 1  -18    1   18 o   32.696   2.7997   32.696   2.7997  ?   ?       ?      ? 
1 1 1  -18    1   19 o   12.156   3.8678   12.156   3.8678  ?   ?       ?      ? 
1 1 1  -18    1   20 f   37.787   2.4994   37.787   2.4994  ?   ?       ?      ? 
1 1 1  -18    1   21 o   18.797   2.8604   18.797   2.8604  ?   ?       ?      ? 
1 1 1  -18    1   22 o   25.754   2.6591   25.754   2.6591  ?   ?       ?      ? 
1 1 1  -18    1   23 o   16.096   3.8254   16.096   3.8254  ?   ?       ?      ? 
1 1 1  -18    1   24 f   13.976   4.1836   13.976   4.1836  ?   ?       ?      ? 
1 1 1  -18    1   25 f   18.280   3.7835   18.280   3.7835  ?   ?       ?      ? 
1 1 1  -18    2    1 o   65.068   2.9293   65.782   3.8812   64.354   4.3886 1.427544 5.858620 
1 1 1  -18    2    2 o   52.576   2.4123   53.188   2.7453   51.964   3.9673 1.224018 4.824537 
1 1 1  -18    2    3 o   28.499   3.0962   27.688   4.5927   29.310   4.1537 -1.622309 6.192367 
1 1 1  -18    2    4 o  111.444   3.8479  111.896   4.7155  110.993   6.0818 0.9029312 7.695745 
1 1 1  -18    2    5 o   25.036   3.2348   28.025   4.1980   22.048   4.9226 5.977119 6.469586 
1 1 1  -18    2    6 o   60.111   2.5469   58.271   3.5986   61.951   3.6051 -3.679836 5.093800 
1 1 1  -18    2    7 o   80.767   2.5896   80.489   3.4957   81.045   3.8216 -0.5562286 5.179221 
1 1 1  -18    2    8 o   29.083   2.0683   30.312   2.7144   27.855   3.1215 2.456656 4.136644 
1 1 1  -18    2    9 o   40.830   1.5777   43.261   1.7806   38.398   2.6051 4.863014 3.155451 
1 1 1  -18    2   10 o   55.443   1.6586   55.564   1.9243   55.322   2.7020 0.2415199 3.317221 
1 1 1  -18    2   11 o   87.004   2.2012   87.347   2.6329   86.660   3.5282 0.6867752 4.402337 
1 1 1  -18    2   12 o   55.714   1.9686   55.714   1.9686  ?   ?       ?      ? 
1 1 1  -18    2   13 o   47.613   1.8514   47.613   1.8514  ?   ?       ?      ? 
1 1 1  -18    2   14 o   68.925   2.3930   68.925   2.3930  ?   ?       ?      ? 
1 1 1  -18    2   15 o   54.316   1.9644   54.316   1.9644  ?   ?       ?      ? 
1 1 1  -18    2   16 o   14.424   3.6921   14.424   3.6921  ?   ?       ?      ? 
1 1 1  -18    2   17 f   21.895   2.6444   21.895   2.6444  ?   ?       ?      ? 
1 1 1  -18    2   18 o   33.606   2.3311   33.606   2.3311  ?   ?       ?      ? 
1 1 1  -18    2   19 o   11.988   4.0357   11.988   4.0357  ?   ?       ?      ? 
1 1 1  -18    2   20 o   36.649   2.5392   36.649   2.5392  ?   ?       ?      ? 
1 1 1  -18    2   21 o   37.222   2.3082   37.222   2.3082  ?   ?       ?      ? 
1 1 1  -18    2   22 o   24.192   2.8486   24.192   2.8486  ?   ?       ?      ? 
1 1 1  -18    2   23 o   23.308   3.2469   23.308   3.2469  ?   ?       ?      ? 
1 1 1  -18    2   24 o   12.049   4.3573   12.049   4.3573  ?   ?       ?      ? 
1 1 1  -18    2   25 o   16.313   4.5402   16.313   4.5402  ?   ?       ?      ? 
1 1 1  -18    3    1 o   73.342   3.0426   67.521   3.8277   79.163   4.7304 -11.64255 6.085099 
1 1 1  -18    3    2 o   65.973   2.7582   63.931   3.2938   68.014   4.4250 -4.083035 5.516338 
1 1 1  -18    3    3 o   40.310   2.4789   40.594   3.1568   40.026   3.8227 0.5674896 4.957716 
1 1 1  -18    3    4 o   59.374   2.7190   58.616   3.9756   60.132   3.7103 -1.516151 5.437995 
1 1 1  -18    3    5 o   54.447   2.3450   54.371   2.7917   54.522   3.7686 -0.1502495 4.689968 
1 1 1  -18    3    6 o   63.703   2.4720   63.803   3.2524   63.604   3.7235 0.1992188 4.943910 
1 1 1  -18    3    7 o   38.663   2.3362   37.921   3.5736   39.405   3.0100 -1.484169 4.672335 
1 1 1  -18    3    8 o   29.847   2.6979   30.497   3.9111   29.197   3.7172 1.299946 5.395717 
1 1 1  -18    3    9 o   11.387   2.7099   11.897   3.1757   10.877   4.3919 1.020293 5.419748 
1 1 1  -18    3   10 o   38.273   1.7239   38.736   1.8321   37.811   2.9208 0.9243546 3.447851 
1 1 1  -18    3   11 o   65.601   2.1882   64.757   2.4650   66.444   3.6162 -1.686684 4.376490 
1 1 1  -18    3   12 o   17.527   2.7378   16.210   2.9361   18.844   4.6219 -2.633751 5.475610 
1 1 1  -18    3   13 o   75.997   2.5688   75.997   2.5688  ?   ?       ?      ? 
1 1 1  -18    3   14 o   64.132   2.1701   64.132   2.1701  ?   ?       ?      ? 
1 1 1  -18    3   15 o   21.311   3.0824   21.311   3.0824  ?   ?       ?      ? 
1 1 1  -18    3   16 o   9.4841   3.6274   9.4841   3.6274  ?   ?       ?      ? 
1 1 1  -18    3   17 o   25.998   2.4742   25.998   2.4742  ?   ?       ?      ? 
1 1 1  -18    3   18 o   20.504   2.7528   20.504   2.7528  ?   ?       ?      ? 
1 1 1  -18    3   19 o   15.800   3.7681   15.800   3.7681  ?   ?       ?      ? 
1 1 1  -18    3   20 o   33.649   2.3983   33.649   2.3983  ?   ?       ?      ? 
1 1 1  -18    3   21 o   34.795   2.8955   34.795   2.8955  ?   ?       ?      ? 
1 1 1  -18    3   22 o   8.7416   3.8340   8.7416   3.8340  ?   ?       ?      ? 
1 1 1  -18    3   23 o   25.388   3.2223   25.388   3.2223  ?   ?       ?      ? 
1 1 1  -18    3   24 o   28.113   2.5327   28.113   2.5327  ?   ?       ?      ? 
1 1 1  -18    3   25 o   14.355   4.4559   14.355   4.4559  ?   ?       ?      ? 
1 1 1  -18    4    1 o   59.748   2.8312   59.891   3.7437   59.604   4.2482 0.2871132 5.662418 
1 1 1  -18    4    2 f   48.303   2.4403   48.644   2.8286   47.962   3.9774 0.6816559 4.880656 
1 1 1  -18    4    3 o   36.690   2.8466   38.348   3.8558   35.033   4.1888 3.315121 5.693292 
1 1 1  -18    4    4 o   48.592   2.3001   49.412   2.8755   47.771   3.5907 1.641315 4.600171 
1 1 1  -18    4    5 o   56.743   2.5593   56.889   3.5767   56.598   3.6616 0.2909966 5.118605 
1 1 1  -18    4    6 o   61.841   2.6128   62.766   3.6900   60.916   3.7001 1.850227 5.225585 
1 1 1  -18    4    7 o   56.016   2.6033   57.842   3.7864   54.189   3.5739 3.653286 5.206698 
1 1 1  -18    4    8 o   19.171   3.5429   22.095   5.1461   16.247   4.8709 5.847813 7.085747 
1 1 1  -18    4    9 o   30.819   2.0649   31.089   1.9461   30.549   3.6425 0.5399418 4.129787 
1 1 1  -18    4   10 o   60.867   2.0234   59.804   2.0769   61.930   3.4732 -2.126759 4.046796 
1 1 1  -18    4   11 o   68.753   2.0461   68.420   2.3576   69.087   3.3448 -0.6672058 4.092143 
1 1 1  -18    4   12 o   21.868   2.6402   24.030   2.1723   19.707   4.8128 4.322441 5.280333 
1 1 1  -18    4   13 o   38.707   2.0505   38.707   2.0505  ?   ?       ?      ? 
1 1 1  -18    4   14 o   18.328   2.8214   18.328   2.8214  ?   ?       ?      ? 
1 1 1  -18    4   15 o   16.507   3.1500   16.507   3.1500  ?   ?       ?      ? 
1 1 1  -18    4   16 o   42.492   2.2112   42.492   2.2112  ?   ?       ?      ? 
1 1 1  -18    4   17 o   37.082   2.3071   37.082   2.3071  ?   ?       ?      ? 
1 1 1  -18    4   18 o   21.143   3.2073   21.143   3.2073  ?   ?       ?      ? 
1 1 1  -18    4   19 o   25.648   2.5811   25.648   2.5811  ?   ?       ?      ? 
1 1 1  -18    4   20 o   9.8885   3.9011   9.8885   3.9011  ?   ?       ?      ? 
1 1 1  -18    4   21 o   13.609   4.4244   13.609   4.4244  ?   ?       ?      ? 
1 1 1  -18    4   22 o   16.542   4.4811   16.542   4.4811  ?   ?       ?      ? 
1 1 1  -18    4   23 o   14.612   4.4375   14.612   4.4375  ?   ?       ?      ? 
1 1 1  -18    4   24 o   17.324   4.3506   17.324   4.3506  ?   ?       ?      ? 
1 1 1  -18    5    1 o   13.665   3.8488   10.442   4.5981   16.889   6.1734 -6.446899 7.697572 
1 1 1  -18    5    2 o   40.645   2.8198   41.087   3.8680   40.202   4.1042 0.8840790 5.639652 
1 1 1  -18    5    3 o   70.322   2.2765   70.082   3.1772   70.561   3.2611 -0.4788666 4.552948 
1 1 1  -18    5    4 o  127.351   5.1605  131.977   6.3971  122.726   8.0994 9.250946 10.32102 
1 1 1  -18    5    5 o   67.063   2.9053   67.107   4.1974   67.020   4.0179 0.8674622E-01 5.810523 
1 1 1  -18    5    6 o   30.099   2.4892   30.207   3.4218   29.992   3.6161 0.2155495 4.978488 
1 1 1  -18    5    7 o   25.745   3.1314   25.229   4.9200   26.261   3.8750 -1.032459 6.262766 
1 1 1  -18    5    8 o   33.033   2.5090   32.812   3.9045   33.254   3.1520 -0.4420280 5.018013 
1 1 1  -18    5    9 o   35.125   1.8290   36.660   2.0238   33.591   3.0472 3.068665 3.658014 
1 1 1  -18    5   10 o   49.259   1.7240   48.614   2.0570   49.903   2.7671 -1.288727 3.447939 
1 1 1  -18    5   11 o   38.691   1.6963   39.233   1.9582   38.148   2.7704 1.084614 3.392592 
1 1 1  -18    5   12 o   50.013   1.7577   50.438   2.1317   49.589   2.7952 0.8493500 3.515301 
1 1 1  -18    5   13 o   50.625   1.7978   50.680   2.0326   50.570   2.9658 0.1100121 3.595524 
1 1 1  -18    5   14 o   60.255   2.2739   60.255   2.2739  ?   ?       ?      ? 
1 1 1  -18    5   15 o   49.221   2.2560   49.221   2.2560  ?   ?       ?      ? 
1 1 1  -18    5   16 o   26.360   2.4108   26.360   2.4108  ?   ?       ?      ? 
1 1 1  -18    5   17 o   22.899   2.9774   22.899   2.9774  ?   ?       ?      ? 
1 1 1  -18    5   18 o   15.747   3.9652   15.747   3.9652  ?   ?       ?      ? 
1 1 1  -18    5   19 o   52.879   2.4970   52.879   2.4970  ?   ?       ?      ? 
1 1 1  -18    5   20 o   24.348   3.0514   24.348   3.0514  ?   ?       ?      ? 
1 1 1  -18    5   21 o   9.8869   3.9346   9.8869   3.9346  ?   ?       ?      ? 
1 1 1  -18    5   22 o   19.654   4.0043   19.654   4.0043  ?   ?       ?      ? 
1 1 1  -18    5   23 o   13.259   5.4453   13.259   5.4453  ?   ?       ?      ? 
1 1 1  -18    5   24 o   24.056   3.4529   24.056   3.4529  ?   ?       ?      ? 
1 1 1  -18    6    1 o   35.373   3.1616   32.952   4.7363   37.794   4.1893 -4.842449 6.323153 
1 1 1  -18    6    2 o   14.276   3.8989   14.394   5.2604   14.159   5.7562 0.2351561 7.797839 
1 1 1  -18    6    3 o   54.546   2.7478   55.619   3.8744   53.473   3.8975 2.146236 5.495586 
1 1 1  -18    6    4 o   31.882   2.7527   31.055   3.5413   32.709   4.2153 -1.654346 5.505408 
1 1 1  -18    6    5 o   17.110   4.0723   19.543   6.0999   14.676   5.3969 4.866656 8.144596 
1 1 1  -18    6    6 o   13.705   3.8367   15.475   5.8538   11.935   4.9612 3.540403 7.673338 
1 1 1  -18    6    7 o   14.726   3.8191   17.094   5.7988   12.358   4.9714 4.736311 7.638141 
1 1 1  -18    6    8 o   30.171   2.9661   28.534   4.4352   31.808   3.9396 -3.273279 5.932266 
1 1 1  -18    6    9 o   21.865   2.5837   22.039   2.4936   21.691   4.5259 0.3486671 5.167395 
1 1 1  -18    6   10 o   44.511   1.8930   44.092   1.9857   44.930   3.2235 -0.8373032 3.786062 
1 1 1  -18    6   11 o   64.171   2.0203   61.261   2.3247   67.081   3.3049 -5.819935 4.040623 
1 1 1  -18    6   12 o   14.396   2.9861   10.266   3.8081   18.527   4.6007 -8.260406 5.972268 
1 1 1  -18    6   13 o   40.371   1.9188   41.295   2.1367   39.446   3.1878 1.848866 3.837674 
1 1 1  -18    6   14 o   65.837   2.6290   65.837   2.6290  ?   ?       ?      ? 
1 1 1  -18    6   15 o   41.566   2.2796   41.566   2.2796  ?   ?       ?      ? 
1 1 1  -18    6   16 o   44.447   2.2188   44.447   2.2188  ?   ?       ?      ? 
1 1 1  -18    6   17 o   25.858   3.1197   25.858   3.1197  ?   ?       ?      ? 
1 1 1  -18    6   18 o   42.134   2.3949   42.134   2.3949  ?   ?       ?      ? 
1 1 1  -18    6   19 o   54.336   2.5159   54.336   2.5159  ?   ?       ?      ? 
1 1 1  -18    6   20 o   52.254   2.5854   52.254   2.5854  ?   ?       ?      ? 
1 1 1  -18    6   21 o   9.4640   3.9987   9.4640   3.9987  ?   ?       ?      ? 
1 1 1  -18    6   22 o   30.148   2.9575   30.148   2.9575  ?   ?       ?      ? 
1 1 1  -18    6   23 o   34.323   2.8945   34.323   2.8945  ?   ?       ?      ? 
1 1 1  -18    7    1 o   77.862   3.2717   77.725   4.1869   77.999   5.0285 -0.2739105 6.543368 
1 1 1  -18    7    2 o   36.659   2.3391   36.643   3.6255   36.675   2.9565 -0.3172302E-01 4.678166 
1 1 1  -18    7    3 o   28.506   3.4307   29.481   4.6900   27.531   5.0082 1.949566 6.861377 
1 1 1  -18    7    4 f   38.606   2.5276   38.867   3.4664   38.345   3.6796 0.5220222 5.055214 
1 1 1  -18    7    5 o   44.529   2.4418   46.481   3.6691   42.578   3.2230 3.902847 4.883628 
1 1 1  -18    7    6 o   35.822   2.6866   37.305   4.0991   34.339   3.4741 2.965649 5.373287 
1 1 1  -18    7    7 o   39.376   2.4886   39.471   3.7620   39.281   3.2587 0.1899719 4.977105 
1 1 1  -18    7    8 o   34.314   2.5931   35.992   3.8327   32.636   3.4940 3.355427 5.186254 
1 1 1  -18    7    9 o   11.027   3.0631   10.316   3.7042   11.738   4.8795 -1.422583 6.126205 
1 1 1  -18    7   10 o   49.005   1.7918   47.417   2.0662   50.594   2.9280 -3.176743 3.583578 
1 1 1  -18    7   11 o   63.567   2.1942   63.686   2.4252   63.449   3.6573 0.2371864 4.388319 
1 1 1  -18    7   12 o   38.886   1.9275   40.234   2.3749   37.538   3.0366 2.696651 3.855031 
1 1 1  -18    7   13 o   35.300   1.9189   34.971   2.1019   35.630   3.2110 -0.6585732 3.837778 
1 1 1  -18    7   14 o   45.890   2.1430   45.890   2.1430  ?   ?       ?      ? 
1 1 1  -18    7   15 o   22.553   2.6189   22.553   2.6189  ?   ?       ?      ? 
1 1 1  -18    7   16 f   41.322   2.0401   41.322   2.0401  ?   ?       ?      ? 
1 1 1  -18    7   17 o   18.126   3.8710   18.126   3.8710  ?   ?       ?      ? 
1 1 1  -18    7   18 o   16.029   4.1669   16.029   4.1669  ?   ?       ?      ? 
1 1 1  -18    7   19 o   22.334   3.4526   22.334   3.4526  ?   ?       ?      ? 
1 1 1  -18    7   20 o   41.148   2.6427   41.148   2.6427  ?   ?       ?      ? 
1 1 1  -18    7   21 o   17.486   4.5925   17.486   4.5925  ?   ?       ?      ? 
1 1 1  -18    7   22 o   42.841   2.9407   42.841   2.9407  ?   ?       ?      ? 
1 1 1  -18    7   23 o   14.732   4.4909   14.732   4.4909  ?   ?       ?      ? 
1 1 1  -18    8    1 o   14.881   3.8885   13.970   5.9830   15.793   4.9684 -1.823316 7.777012 
1 1 1  -18    8    2 o   77.184   3.2363   76.751   3.9430   77.616   5.1330 -0.8655472 6.472628 
1 1 1  -18    8    3 o   22.280   4.3298   23.527   6.2233   21.034   6.0215 2.492662 8.659510 
1 1 1  -18    8    4 o   34.160   2.6229   32.738   3.7370   35.582   3.6814 -2.843193 5.245709 
1 1 1  -18    8    5 o   52.892   2.6416   51.334   4.0032   54.450   3.4476 -3.115696 5.283163 
1 1 1  -18    8    6 o   37.491   2.3877   35.836   3.4671   39.147   3.2839 -3.310989 4.775442 
1 1 1  -18    8    7 o   46.315   2.4591   47.437   3.6748   45.193   3.2686 2.243431 4.918103 
1 1 1  -18    8    8 o   35.791   2.4374   34.565   3.6912   37.017   3.1843 -2.452366 4.874882 
1 1 1  -18    8    9 o   31.446   2.0205   29.529   2.2590   33.362   3.3506 -3.833118 4.040955 
1 1 1  -18    8   10 o   20.958   2.8699   22.353   3.1767   19.564   4.7806 2.789089 5.739857 
1 1 1  -18    8   11 o   12.398   3.1563   13.036   4.0730   11.761   4.8228 1.275542 6.312594 
1 1 1  -18    8   12 o   19.139   3.0253   20.013   3.3320   18.265   5.0504 1.748299 6.050532 
1 1 1  -18    8   13 o   85.645   2.9826   87.638   3.0748   83.651   5.1117 3.987709 5.965213 
1 1 1  -18    8   14 o   35.288   1.9977   31.193   2.4166   39.383   3.1817 -8.190786 3.995422 
1 1 1  -18    8   15 o   17.842   3.7302   17.842   3.7302  ?   ?       ?      ? 
1 1 1  -18    8   16 o   13.589   4.3167   13.589   4.3167  ?   ?       ?      ? 
1 1 1  -18    8   17 o   25.260   3.2049   25.260   3.2049  ?   ?       ?      ? 
1 1 1  -18    8   18 o   16.774   4.4025   16.774   4.4025  ?   ?       ?      ? 
1 1 1  -18    8   19 o   37.834   2.7662   37.834   2.7662  ?   ?       ?      ? 
1 1 1  -18    8   20 o   24.487   3.6180   24.487   3.6180  ?   ?       ?      ? 
1 1 1  -18    8   21 o   23.247   3.6691   23.247   3.6691  ?   ?       ?      ? 
1 1 1  -18    8   22 o   24.268   3.4830   24.268   3.4830  ?   ?       ?      ? 
1 1 1  -18    9    1 o   36.667   3.2848   35.951   4.8341   37.383   4.4488 -1.431431 6.569655 
1 1 1  -18    9    2 o   28.872   3.5401   26.734   5.1986   31.011   4.8065 -4.276909 7.080118 
1 1 1  -18    9    3 o   19.551   4.4466   18.402   6.5720   20.699   5.9916 -2.297579 8.893276 
1 1 1  -18    9    4 o   16.653   4.0776   13.498   5.8265   19.809   5.7060 -6.311629 8.155173 
1 1 1  -18    9    5 o   41.022   2.9480   37.835   4.7333   44.210   3.5155 -6.374187 5.895975 
1 1 1  -18    9    6 o   25.778   3.6297   24.125   5.9624   27.430   4.1410 -3.304941 7.259327 
1 1 1  -18    9    7 o   23.617   3.4569   25.654   4.6366   21.580   5.1287 4.073685 6.913868 
1 1 1  -18    9    8 o   29.954   2.2362   29.312   2.3532   30.597   3.8033 -1.284792 4.472454 
1 1 1  -18    9    9 o   51.980   1.8988   52.214   2.1641   51.745   3.1206 0.4688644 3.797571 
1 1 1  -18    9   10 o   16.469   3.2604   15.036   4.1220   17.903   5.0526 -2.867397 6.520731 
1 1 1  -18    9   11 o   38.984   1.8811   37.999   2.2014   39.970   3.0510 -1.970314 3.762230 
1 1 1  -18    9   12 o   31.915   2.0456   29.247   2.5620   34.584   3.1896 -5.337042 4.091173 
1 1 1  -18    9   13 o   23.471   2.9847   27.531   3.0844   19.411   5.1108 8.120014 5.969371 
1 1 1  -18    9   14 o   19.563   3.1472   22.039   3.3037   17.088   5.3577 4.950697 6.294369 
1 1 1  -18    9   15 o   31.782   2.5988   31.782   2.5988  ?   ?       ?      ? 
1 1 1  -18    9   16 o   31.740   2.5505   31.740   2.5505  ?   ?       ?      ? 
1 1 1  -18    9   17 o   14.664   4.6471   14.664   4.6471  ?   ?       ?      ? 
1 1 1  -18    9   18 o   32.997   2.8495   32.997   2.8495  ?   ?       ?      ? 
1 1 1  -18    9   19 o   26.391   3.4375   26.391   3.4375  ?   ?       ?      ? 
1 1 1  -18    9   20 o   16.711   4.9551   16.711   4.9551  ?   ?       ?      ? 
1 1 1  -18    9   21 o   10.668   4.3697   10.668   4.3697  ?   ?       ?      ? 
1 1 1  -18   10    1 o   51.966   3.0326   52.705   4.0892   51.228   4.4793 1.476807 6.065105 
1 1 1  -18   10    2 o   21.493   4.6395   21.335   6.7489   21.652   6.3682 -0.3170528 9.279075 
1 1 1  -18   10    3 o   14.510   3.9420   16.541   5.7569   12.480   5.3864 4.061156 7.883904 
1 1 1  -18   10    4 f   14.562   4.1818   14.500   6.1254   14.624   5.6946 -0.1239681 8.363546 
1 1 1  -18   10    5 o   25.721   3.9483   25.669   5.9965   25.773   5.1378 -0.1040421 7.896500 
1 1 1  -18   10    6 o   50.750   2.7215   50.819   4.1275   50.680   3.5483 0.1397743 5.443057 
1 1 1  -18   10    7 o   33.796   2.9355   34.831   4.4578   32.761   3.8206 2.070038 5.871077 
1 1 1  -18   10    8 f   25.930   2.7951   28.093   2.6167   23.767   4.9401 4.326033 5.590296 
1 1 1  -18   10    9 o   11.357   3.3227   10.088   4.1153   12.625   5.2177 -2.536471 6.645332 
1 1 1  -18   10   10 o   20.031   2.9704   19.848   3.1838   20.213   5.0156 -0.3642464 5.940801 
1 1 1  -18   10   11 o   47.573   2.0139   46.597   2.3060   48.549   3.3023 -1.952168 4.027789 
1 1 1  -18   10   12 o   42.990   2.0643   45.596   2.2468   40.384   3.4637 5.211102 4.128548 
1 1 1  -18   10   13 o   31.200   2.3556   32.332   2.6825   30.067   3.8729 2.265152 4.711184 
1 1 1  -18   10   14 o   14.116   3.2302   12.906   4.4316   15.326   4.7007 -2.420031 6.460349 
1 1 1  -18   10   15 o   41.285   2.4090   41.285   2.4090  ?   ?       ?      ? 
1 1 1  -18   10   16 o   23.628   3.1913   23.628   3.1913  ?   ?       ?      ? 
1 1 1  -18   10   17 o   34.408   2.8377   34.408   2.8377  ?   ?       ?      ? 
1 1 1  -18   10   18 o   20.076   4.3416   20.076   4.3416  ?   ?       ?      ? 
1 1 1  -18   10   19 o   16.402   4.9949   16.402   4.9949  ?   ?       ?      ? 
1 1 1  -18   10   20 o   17.053   5.1554   17.053   5.1554  ?   ?       ?      ? 
1 1 1  -18   10   21 o   22.846   4.3615   22.846   4.3615  ?   ?       ?      ? 
1 1 1  -18   11    1 o   18.866   5.3310   20.998   8.0860   16.733   6.9495 4.264790 10.66201 
1 1 1  -18   11    2 o   38.740   3.0573   35.769   4.5827   41.710   4.0481 -5.941120 6.114625 
1 1 1  -18   11    3 o   27.220   4.0754   26.607   6.4654   27.834   4.9632 -1.227171 8.150749 
1 1 1  -18   11    4 o   29.067   3.5945   25.233   5.8584   32.902   4.1668 -7.669168 7.189090 
1 1 1  -18   11    5 o   21.180   4.0449   20.449   5.8322   21.911   5.6063 -1.462612 8.089799 
1 1 1  -18   11    6 o   43.850   2.7639   46.989   4.0664   40.711   3.7445 6.277584 5.527822 
1 1 1  -18   11    7 o   57.788   2.7821   56.567   3.9422   59.008   3.9267 -2.441772 5.564171 
1 1 1  -18   11    8 o   18.337   3.6135   16.737   4.5965   19.937   5.5768 -3.200315 7.226917 
1 1 1  -18   11    9 o   33.636   2.0328   35.195   2.3581   32.077   3.3117 3.117817 4.065509 
1 1 1  -18   11   10 o   11.215   3.2780   8.1337   3.8159   14.296   5.3310 -6.161962 6.555938 
1 1 1  -18   11   11 o   32.840   2.2342   34.545   2.4491   31.135   3.7375 3.410074 4.468469 
1 1 1  -18   11   12 o   31.654   2.2494   33.071   2.4726   30.238   3.7583 2.832886 4.498729 
1 1 1  -18   11   13 o   32.055   2.2450   28.892   2.7920   35.219   3.5163 -6.327570 4.489910 
1 1 1  -18   11   14 f   10.974   3.2323   11.536   4.4133   10.413   4.7237 1.123026 6.464553 
1 1 1  -18   11   15 o   12.702   4.5938   12.702   4.5938  ?   ?       ?      ? 
1 1 1  -18   11   16 o   18.360   4.3027   18.360   4.3027  ?   ?       ?      ? 
1 1 1  -18   11   17 f   16.488   4.9511   16.488   4.9511  ?   ?       ?      ? 
1 1 1  -18   11   18 f   20.402   4.2401   20.402   4.2401  ?   ?       ?      ? 
1 1 1  -18   11   19 o   18.041   4.8618   18.041   4.8618  ?   ?       ?      ? 
1 1 1  -18   12    1 o   37.436   2.9021   37.877   4.7499   36.995   3.3356 0.8821335 5.804107 
1 1 1  -18   12    2 o   15.824   4.7898   17.436   7.0749   14.213   6.4588 3.222331 9.579635 
1 1 1  -18   12    3 o   12.307   4.0294   10.992   5.0653   13.621   6.2681 -2.628321 8.058899 
1 1 1  -18   12    4 o   18.574   4.6706   19.369   6.0063   17.779   7.1542 1.589678 9.341215 
1 1 1  -18   12    5 o   11.992   3.8623   12.778   5.7993   11.206   5.1028 1.571538 7.724610 
1 1 1  -18   12    6 o   30.914   3.4110   27.775   5.4874   34.054   4.0530 -6.278992 6.821910 
1 1 1  -18   12    7 o   34.743   3.2480   34.180   5.1675   35.306   3.9363 -1.126057 6.495996 
1 1 1  -18   12    8 o   24.599   2.5415   22.402   3.6222   26.796   3.5659 -4.393730 5.082930 
1 1 1  -18   12    9 o   44.701   2.1494   44.828   2.4026   44.573   3.5647 0.2555885 4.298740 
1 1 1  -18   12   10 o   16.611   3.6455   15.865   4.6932   17.358   5.5796 -1.492991 7.290992 
1 1 1  -18   12   11 o   55.683   2.1073   56.418   2.3949   54.949   3.4680 1.468578 4.214512 
1 1 1  -18   12   12 o   61.359   2.2312   62.177   2.6815   60.541   3.5670 1.635849 4.462455 
1 1 1  -18   12   13 o   28.861   2.6628   28.801   3.0390   28.921   4.3734 -0.1195393 5.325592 
1 1 1  -18   12   14 o   35.367   2.2542   33.911   2.6738   36.824   3.6299 -2.912434 4.508381 
1 1 1  -18   12   15 f   18.776   3.3814   21.951   3.5487   15.602   5.7569 6.348678 6.762762 
1 1 1  -18   12   16 o   17.419   4.6808   17.419   4.6808  ?   ?       ?      ? 
1 1 1  -18   12   17 o   18.814   4.8174   18.814   4.8174  ?   ?       ?      ? 
1 1 1  -18   12   18 o   10.891   4.5630   10.891   4.5630  ?   ?       ?      ? 
1 1 1  -18   13    1 o   21.014   4.8845   24.976   8.0240   17.052   5.5721 7.923912 9.768971 
1 1 1  -18   13    2 o   17.016   4.7645   15.717   6.0559   18.316   7.3571 -2.599880 9.528975 
1 1 1  -18   13    3 o   13.528   4.2494   11.940   5.2488   15.116   6.6843 -3.176350 8.498818 
1 1 1  -18   13    4 o   26.059   5.2488   23.489   7.3802   28.629   7.4654 -5.139507 10.49762 
1 1 1  -18   13    5 o   49.884   3.7882   49.694   5.2183   50.074   5.4928 -0.3795166 7.576355 
1 1 1  -18   13    6 o   32.095   3.7770   33.623   4.7570   30.566   5.8681 3.057234 7.554054 
1 1 1  -18   13    7 o   18.022   4.8730   20.427   7.3802   15.617   6.3652 4.810609 9.745929 
1 1 1  -18   13    8 o   24.173   3.7321   26.360   3.4485   21.986   6.6197 4.374294 7.464116 
1 1 1  -18   13    9 o   31.328   2.5388   32.467   2.7137   30.189   4.2916 2.277836 5.077570 
1 1 1  -18   13   10 o   42.526   2.1701   39.015   2.7515   46.038   3.3565 -7.023590 4.340187 
1 1 1  -18   13   11 o   27.026   2.7342   26.907   3.2423   27.146   4.4036 -0.2386227 5.468481 
1 1 1  -18   13   12 o   34.075   2.2631   31.862   2.8148   36.288   3.5446 -4.425808 4.526262 
1 1 1  -18   13   13 o   14.608   3.6941   15.341   4.8597   13.875   5.5651 1.465516 7.388282 
1 1 1  -18   13   14 o   11.659   3.4681   9.0541   4.0901   14.264   5.6020 -5.210025 6.936183 
1 1 1  -18   13   15 o   22.630   3.3803   24.688   3.4806   20.571   5.7958 4.116968 6.760623 
1 1 1  -18   13   16 f   12.003   4.6425   12.003   4.6425  ?   ?       ?      ? 
1 1 1  -18   13   17 o   10.879   4.6870   10.879   4.6870  ?   ?       ?      ? 
1 1 1  -18   14    1 o   23.757   3.9669   21.173   6.6424   26.340   4.3386 -5.166464 7.933782 
1 1 1  -18   14    2 o   18.278   4.8770   18.501   6.3307   18.055   7.4203 0.4465199 9.753907 
1 1 1  -18   14    3 o   14.221   4.5908   13.429   6.2425   15.014   6.7329 -1.585341 9.181522 
1 1 1  -18   14    4 o   16.920   4.9975   16.477   6.9296   17.363   7.2029 -0.8859940 9.995067 
1 1 1  -18   14    5 o   12.732   3.7138   14.389   5.8086   11.076   4.6292 3.312899 7.427665 
1 1 1  -18   14    6 o   18.446   4.8480   15.632   6.7513   21.260   6.9594 -5.627080 9.696075 
1 1 1  -18   14    7 o   34.190   3.4616   38.541   2.7705   29.839   6.3446 8.701462 6.923113 
1 1 1  -18   14    8 o   31.302   3.5652   33.310   3.2527   29.295   6.3453 4.015602 7.130373 
1 1 1  -18   14    9 o   21.263   2.9616   22.528   3.3202   19.997   4.9051 2.530539 5.923163 
1 1 1  -18   14   10 o   34.260   3.7296   35.840   3.0030   32.681   6.8280 3.159050 7.459175 
1 1 1  -18   14   11 o   21.985   4.0041   24.288   3.5861   19.683   7.1605 4.604538 8.008273 
1 1 1  -18   14   12 o   20.069   4.2136   21.046   4.5969   19.093   7.0630 1.952969 8.427168 
1 1 1  -18   14   13 o   31.728   2.1209   32.870   2.8473   30.586   3.1441 2.283257 4.241737 
1 1 1  -18   14   14 o   12.654   3.6058   10.850   4.4833   14.458   5.6487 -3.608343 7.211662 
1 1 1  -18   14   15 o   29.682   3.0399   32.546   3.1817   26.817   5.1807 5.728731 6.079704 
1 1 1  -18   15    1 o   19.460   5.0936   20.124   6.7340   18.796   7.6442 1.327311 10.18727 
1 1 1  -18   15    2 o   22.812   5.6698   22.012   7.8038   23.612   8.2272 -1.599264 11.33962 
1 1 1  -18   15    3 o   18.525   5.1319   22.454   7.8208   14.596   6.6468 7.858289 10.26377 
1 1 1  -18   15    4 o   16.778   4.5286   17.490   7.2035   16.066   5.4902 1.424150 9.057176 
1 1 1  -18   15    5 o   11.020   3.6886   9.9163   4.7212   12.123   5.6686 -2.206508 7.377228 
1 1 1  -18   15    6 o   14.678   4.4937   13.544   6.2208   15.811   6.4866 -2.267034 8.987434 
1 1 1  -18   15    7 o   14.843   4.3389   13.225   5.6382   16.462   6.5965 -3.236770 8.677734 
1 1 1  -18   15    8 o   12.712   3.8738   10.592   4.5106   14.833   6.2992 -4.240676 7.747640 
1 1 1  -18   15    9 o   16.453   4.1047   16.679   4.6327   16.228   6.7772 0.4508533 8.209304 
1 1 1  -18   15   10 o   26.113   4.0899   26.928   3.8304   25.299   7.2274 1.628765 8.179703 
1 1 1  -18   15   11 o   21.752   4.2010   21.487   4.3513   22.018   7.1876 -0.5315533 8.402062 
1 1 1  -18   15   12 o   28.411   3.9900   32.151   3.2789   24.671   7.2752 7.479364 7.979961 
1 1 1  -17  -30    1 o   34.593   3.4651  ?   ?    34.593   3.4651      ?      ? 
1 1 1  -17  -30    2 o   21.106   4.8508  ?   ?    21.106   4.8508      ?      ? 
1 1 1  -17  -29    1 o   16.715   5.3020  ?   ?    16.715   5.3020      ?      ? 
1 1 1  -17  -29    2 o   15.918   5.2535  ?   ?    15.918   5.2535      ?      ? 
1 1 1  -17  -29    3 o   25.903   4.0266  ?   ?    25.903   4.0266      ?      ? 
1 1 1  -17  -29    4 o   12.025   5.0322  ?   ?    12.025   5.0322      ?      ? 
1 1 1  -17  -29    5 f   13.349   5.2442  ?   ?    13.349   5.2442      ?      ? 
1 1 1  -17  -28    1 o   15.198   5.0179  ?   ?    15.198   5.0179      ?      ? 
1 1 1  -17  -28    2 o   11.081   4.7838  ?   ?    11.081   4.7838      ?      ? 
1 1 1  -17  -28    3 o   13.453   5.1784  ?   ?    13.453   5.1784      ?      ? 
1 1 1  -17  -28    4 o   20.753   4.9816  ?   ?    20.753   4.9816      ?      ? 
1 1 1  -17  -28    5 o   14.239   5.0928  ?   ?    14.239   5.0928      ?      ? 
1 1 1  -17  -28    6 o   12.157   4.9525  ?   ?    12.157   4.9525      ?      ? 
1 1 1  -17  -28    7 o   14.529   5.3493  ?   ?    14.529   5.3493      ?      ? 
1 1 1  -17  -27    1 o   26.585   3.6872  ?   ?    26.585   3.6872      ?      ? 
1 1 1  -17  -27    2 o   10.946   4.6311  ?   ?    10.946   4.6311      ?      ? 
1 1 1  -17  -27    3 o   18.776   4.9009  ?   ?    18.776   4.9009      ?      ? 
1 1 1  -17  -27    4 o   35.774   3.3689  ?   ?    35.774   3.3689      ?      ? 
1 1 1  -17  -27    5 o   29.745   3.2894  ?   ?    29.745   3.2894      ?      ? 
1 1 1  -17  -27    6 o   12.548   4.9101  ?   ?    12.548   4.9101      ?      ? 
1 1 1  -17  -27    7 o   10.248   4.5102  ?   ?    10.248   4.5102      ?      ? 
1 1 1  -17  -27    8 f   33.183   3.2585  ?   ?    33.183   3.2585      ?      ? 
1 1 1  -17  -27    9 o   11.493   4.9283  ?   ?    11.493   4.9283      ?      ? 
1 1 1  -17  -26    1 f   21.025   4.9587  ?   ?    21.025   4.9587      ?      ? 
1 1 1  -17  -26    2 o   36.697   2.8948  ?   ?    36.697   2.8948      ?      ? 
1 1 1  -17  -26    3 o   36.432   2.8018  ?   ?    36.432   2.8018      ?      ? 
1 1 1  -17  -26    4 o   33.431   3.0147  ?   ?    33.431   3.0147      ?      ? 
1 1 1  -17  -26    5 o   35.769   3.0105  ?   ?    35.769   3.0105      ?      ? 
1 1 1  -17  -26    6 o   13.473   4.9901  ?   ?    13.473   4.9901      ?      ? 
1 1 1  -17  -26    7 o   10.315   4.4453  ?   ?    10.315   4.4453      ?      ? 
1 1 1  -17  -26    8 o   23.972   6.0681  ?   ?    23.972   6.0681      ?      ? 
1 1 1  -17  -26    9 o   14.684   5.0738  ?   ?    14.684   5.0738      ?      ? 
1 1 1  -17  -26   10 o   12.133   3.7039   13.291   5.8658   10.975   4.5241 2.316043 7.407762 
1 1 1  -17  -25    1 o   21.223   4.7219  ?   ?    21.223   4.7219      ?      ? 
1 1 1  -17  -25    2 o   21.738   3.9906  ?   ?    21.738   3.9906      ?      ? 
1 1 1  -17  -25    3 o   18.878   4.4473  ?   ?    18.878   4.4473      ?      ? 
1 1 1  -17  -25    4 o   20.220   4.2400  ?   ?    20.220   4.2400      ?      ? 
1 1 1  -17  -25    5 o   11.860   4.5893  ?   ?    11.860   4.5893      ?      ? 
1 1 1  -17  -25    6 f   18.843   4.3343  ?   ?    18.843   4.3343      ?      ? 
1 1 1  -17  -25    7 o   33.466   2.8276  ?   ?    33.466   2.8276      ?      ? 
1 1 1  -17  -25    8 o   27.529   3.6448  ?   ?    27.529   3.6448      ?      ? 
1 1 1  -17  -25    9 o   13.585   5.7500  ?   ?    13.585   5.7500      ?      ? 
1 1 1  -17  -25   10 o   16.110   4.0755   17.762   6.4616   14.459   4.9684 3.303369 8.150916 
1 1 1  -17  -25   11 o   14.433   3.9180   16.942   6.3477   11.925   4.5946 5.016857 7.836032 
1 1 1  -17  -25   12 o   12.724   3.6969   17.168   6.3049   8.2795   3.8624 8.888306 7.393877 
1 1 1  -17  -24    1 o   16.633   4.4515  ?   ?    16.633   4.4515      ?      ? 
1 1 1  -17  -24    2 o   28.282   2.9700  ?   ?    28.282   2.9700      ?      ? 
1 1 1  -17  -24    3 o   32.236   3.1776  ?   ?    32.236   3.1776      ?      ? 
1 1 1  -17  -24    4 o   34.028   2.6602  ?   ?    34.028   2.6602      ?      ? 
1 1 1  -17  -24    5 o   16.996   4.5040  ?   ?    16.996   4.5040      ?      ? 
1 1 1  -17  -24    6 o   13.623   4.6296  ?   ?    13.623   4.6296      ?      ? 
1 1 1  -17  -24    7 o   20.472   3.9185  ?   ?    20.472   3.9185      ?      ? 
1 1 1  -17  -24    8 o   19.802   5.9387  ?   ?    19.802   5.9387      ?      ? 
1 1 1  -17  -24    9 f   14.882   4.6996  ?   ?    14.882   4.6996      ?      ? 
1 1 1  -17  -24   10 o   36.562   3.7203  ?   ?    36.562   3.7203      ?      ? 
1 1 1  -17  -24   11 o   19.982   3.7613   16.149   6.6387   23.814   3.5377 -7.665522 7.522508 
1 1 1  -17  -24   12 o   11.819   3.5907   14.732   5.9400   8.9060   4.0358 5.826106 7.181328 
1 1 1  -17  -24   13 o   30.095   3.5225   29.959   6.2932   30.231   3.1666 -0.2719173 7.044946 
1 1 1  -17  -23    1 o   14.106   4.4774  ?   ?    14.106   4.4774      ?      ? 
1 1 1  -17  -23    2 o   31.035   3.1168  ?   ?    31.035   3.1168      ?      ? 
1 1 1  -17  -23    3 o   41.601   2.2883  ?   ?    41.601   2.2883      ?      ? 
1 1 1  -17  -23    4 o   35.969   2.4622  ?   ?    35.969   2.4622      ?      ? 
1 1 1  -17  -23    5 o   14.690   4.4758  ?   ?    14.690   4.4758      ?      ? 
1 1 1  -17  -23    6 o   36.052   2.5446  ?   ?    36.052   2.5446      ?      ? 
1 1 1  -17  -23    7 o   54.317   2.5427  ?   ?    54.317   2.5427      ?      ? 
1 1 1  -17  -23    8 o   28.601   3.2664  ?   ?    28.601   3.2664      ?      ? 
1 1 1  -17  -23    9 o   30.817   3.0613  ?   ?    30.817   3.0613      ?      ? 
1 1 1  -17  -23   10 o   36.329   2.6090  ?   ?    36.329   2.6090      ?      ? 
1 1 1  -17  -23   11 o   17.132   4.1099   17.776   6.0982   16.488   5.5115 1.288794 8.219772 
1 1 1  -17  -23   12 o   14.181   3.6836   14.349   5.7683   14.012   4.5827 0.3372936 7.367128 
1 1 1  -17  -23   13 o   20.170   3.6766   21.698   6.0422   18.642   4.1905 3.055742 7.353132 
1 1 1  -17  -23   14 o   29.753   3.0504   35.905   5.0853   23.601   3.3703 12.30411 6.100743 
1 1 1  -17  -22    1 o   53.201   2.2875  ?   ?    53.201   2.2875      ?      ? 
1 1 1  -17  -22    2 o   47.075   2.3532  ?   ?    47.075   2.3532      ?      ? 
1 1 1  -17  -22    3 o   33.576   2.4909  ?   ?    33.576   2.4909      ?      ? 
1 1 1  -17  -22    4 o   11.281   4.5821  ?   ?    11.281   4.5821      ?      ? 
1 1 1  -17  -22    5 o   48.011   2.4683  ?   ?    48.011   2.4683      ?      ? 
1 1 1  -17  -22    6 o   18.507   4.0273  ?   ?    18.507   4.0273      ?      ? 
1 1 1  -17  -22    7 o   22.393   3.3302  ?   ?    22.393   3.3302      ?      ? 
1 1 1  -17  -22    8 o   12.574   4.4189  ?   ?    12.574   4.4189      ?      ? 
1 1 1  -17  -22    9 o   13.462   5.4809  ?   ?    13.462   5.4809      ?      ? 
1 1 1  -17  -22   10 o   10.637   4.1826  ?   ?    10.637   4.1826      ?      ? 
1 1 1  -17  -22   11 o   30.999   2.8202   30.266   5.0219   31.732   2.5680 -1.465492 5.640459 
1 1 1  -17  -22   12 o   16.476   3.5652   16.130   5.8480   16.822   4.0799 -0.6919937 7.130490 
1 1 1  -17  -22   13 f   20.084   3.4873   22.939   5.6007   17.228   4.1565 5.711044 6.974553 
1 1 1  -17  -22   14 o   19.774   3.7368   23.335   6.2043   16.212   4.1668 7.122839 7.473633 
1 1 1  -17  -22   15 o   25.309   2.9184   28.803   4.6313   21.814   3.5524 6.988895 5.836812 
1 1 1  -17  -21    1 o   32.260   2.4684  ?   ?    32.260   2.4684      ?      ? 
1 1 1  -17  -21    2 o   57.009   2.5473  ?   ?    57.009   2.5473      ?      ? 
1 1 1  -17  -21    3 f   67.193   2.5992  ?   ?    67.193   2.5992      ?      ? 
1 1 1  -17  -21    4 f   9.4617   3.8921  ?   ?    9.4617   3.8921      ?      ? 
1 1 1  -17  -21    5 o   34.437   2.5063  ?   ?    34.437   2.5063      ?      ? 
1 1 1  -17  -21    6 o   51.263   2.5750  ?   ?    51.263   2.5750      ?      ? 
1 1 1  -17  -21    7 o   48.661   2.4012  ?   ?    48.661   2.4012      ?      ? 
1 1 1  -17  -21    8 f   37.226   2.4167  ?   ?    37.226   2.4167      ?      ? 
1 1 1  -17  -21    9 o   40.624   2.4925  ?   ?    40.624   2.4925      ?      ? 
1 1 1  -17  -21   10 o   9.0218   3.8433  ?   ?    9.0218   3.8433      ?      ? 
1 1 1  -17  -21   11 o   26.889   2.6335  ?   ?    26.889   2.6335      ?      ? 
1 1 1  -17  -21   12 o   39.826   2.4304   42.123   4.2948   37.528   2.2765 4.594566 4.860885 
1 1 1  -17  -21   13 o   33.247   2.5300   34.775   4.4771   31.720   2.3579 3.054468 5.060047 
1 1 1  -17  -21   14 o   15.841   3.3669   15.264   5.5376   16.418   3.8314 -1.154307 6.733872 
1 1 1  -17  -21   15 o   13.356   3.5271   12.485   5.4955   14.226   4.4227 -1.741014 7.054137 
1 1 1  -17  -21   16 o   15.017   3.7148   16.275   6.1745   13.758   4.1323 2.516976 7.429666 
1 1 1  -17  -21   17 o   11.830   3.3724   12.765   5.3259   10.895   4.1387 1.869804 6.744887 
1 1 1  -17  -20    1 o   55.879   2.8062  ?   ?    55.879   2.8062      ?      ? 
1 1 1  -17  -20    2 o   28.632   2.7741  ?   ?    28.632   2.7741      ?      ? 
1 1 1  -17  -20    3 f   43.951   2.7539  ?   ?    43.951   2.7539      ?      ? 
1 1 1  -17  -20    4 o   85.248   4.0003  ?   ?    85.248   4.0003      ?      ? 
1 1 1  -17  -20    5 o   75.376   3.7138  ?   ?    75.376   3.7138      ?      ? 
1 1 1  -17  -20    6 o   48.001   2.4840  ?   ?    48.001   2.4840      ?      ? 
1 1 1  -17  -20    7 o   55.649   2.3547  ?   ?    55.649   2.3547      ?      ? 
1 1 1  -17  -20    8 f   27.901   2.5036  ?   ?    27.901   2.5036      ?      ? 
1 1 1  -17  -20    9 f   23.373   2.9617  ?   ?    23.373   2.9617      ?      ? 
1 1 1  -17  -20   10 o   31.060   2.2026  ?   ?    31.060   2.2026      ?      ? 
1 1 1  -17  -20   11 o   33.604   2.2267  ?   ?    33.604   2.2267      ?      ? 
1 1 1  -17  -20   12 o   41.890   2.3550   43.926   3.9833   39.854   2.5133 4.071453 4.709952 
1 1 1  -17  -20   13 o   25.306   2.8286   27.708   4.9491   22.905   2.7407 4.802639 5.657275 
1 1 1  -17  -20   14 o   11.068   3.3070   13.190   5.5092   8.9455   3.6597 4.244716 6.614002 
1 1 1  -17  -20   15 o   27.645   2.5256   31.527   4.3703   23.763   2.5327 7.764210 5.051133 
1 1 1  -17  -20   16 o   17.490   3.9628   18.077   6.0612   16.904   5.1066 1.172651 7.925590 
1 1 1  -17  -20   17 o   19.189   3.5484   21.368   6.0538   17.010   3.7035 4.358564 7.096754 
1 1 1  -17  -20   18 o   12.105   3.5484   14.998   5.9102   9.2118   3.9288 5.785807 7.096876 
1 1 1  -17  -19    1 o   11.747   4.1928  ?   ?    11.747   4.1928      ?      ? 
1 1 1  -17  -19    2 o   18.921   3.5623  ?   ?    18.921   3.5623      ?      ? 
1 1 1  -17  -19    3 o   25.517   2.5807  ?   ?    25.517   2.5807      ?      ? 
1 1 1  -17  -19    4 o   86.308   3.1676  ?   ?    86.308   3.1676      ?      ? 
1 1 1  -17  -19    5 o   36.012   1.9026  ?   ?    36.012   1.9026      ?      ? 
1 1 1  -17  -19    6 o   92.873   3.1286  ?   ?    92.873   3.1286      ?      ? 
1 1 1  -17  -19    7 o   37.951   1.7535  ?   ?    37.951   1.7535      ?      ? 
1 1 1  -17  -19    8 o   25.249   2.2724  ?   ?    25.249   2.2724      ?      ? 
1 1 1  -17  -19    9 o   26.142   2.4320  ?   ?    26.142   2.4320      ?      ? 
1 1 1  -17  -19   10 o   38.389   2.3048  ?   ?    38.389   2.3048      ?      ? 
1 1 1  -17  -19   11 o   36.209   2.9446  ?   ?    36.209   2.9446      ?      ? 
1 1 1  -17  -19   12 o   12.693   4.0920  ?   ?    12.693   4.0920      ?      ? 
1 1 1  -17  -19   13 o   21.601   3.1949   21.593   5.8109   21.609   2.6578 -0.1634598E-01 6.389896 
1 1 1  -17  -19   14 o   21.735   3.1022   21.945   5.5442   21.526   2.7850 0.4186115 6.204393 
1 1 1  -17  -19   15 o   39.999   2.2895   43.237   4.0119   36.760   2.2072 6.477062 4.578937 
1 1 1  -17  -19   16 o   19.375   3.1634   19.395   5.7023   19.354   2.7408 0.4050255E-01 6.326781 
1 1 1  -17  -19   17 o   15.360   3.4828   15.003   5.6855   15.717   4.0242 -0.7140150 6.965594 
1 1 1  -17  -19   18 o   25.604   3.0040   28.444   5.2419   22.764   2.9359 5.680662 6.008088 
1 1 1  -17  -18    1 o   46.935   2.5609  ?   ?    46.935   2.5609      ?      ? 
1 1 1  -17  -18    2 o   26.635   2.4426  ?   ?    26.635   2.4426      ?      ? 
1 1 1  -17  -18    3 o   31.782   2.1789  ?   ?    31.782   2.1789      ?      ? 
1 1 1  -17  -18    4 o   53.218   2.0572  ?   ?    53.218   2.0572      ?      ? 
1 1 1  -17  -18    5 o   60.617   2.0788  ?   ?    60.617   2.0788      ?      ? 
1 1 1  -17  -18    6 o   76.611   2.6212  ?   ?    76.611   2.6212      ?      ? 
1 1 1  -17  -18    7 o   9.4271   3.5682  ?   ?    9.4271   3.5682      ?      ? 
1 1 1  -17  -18    8 o   8.7496   3.4444  ?   ?    8.7496   3.4444      ?      ? 
1 1 1  -17  -18    9 o   34.336   1.9101  ?   ?    34.336   1.9101      ?      ? 
1 1 1  -17  -18   10 o   15.502   3.0836  ?   ?    15.502   3.0836      ?      ? 
1 1 1  -17  -18   11 o   29.187   3.1640  ?   ?    29.187   3.1640      ?      ? 
1 1 1  -17  -18   12 o   13.501   3.5843  ?   ?    13.501   3.5843      ?      ? 
1 1 1  -17  -18   13 o   11.141   3.8803  ?   ?    11.141   3.8803      ?      ? 
1 1 1  -17  -18   14 o   22.940   2.6036   26.915   4.3681   18.965   2.8345 7.949245 5.207139 
1 1 1  -17  -18   15 o   10.224   3.0715   12.763   5.2066   7.6856   3.2599 5.077802 6.142961 
1 1 1  -17  -18   16 o   14.009   3.2598   17.012   5.4136   11.006   3.6331 6.005683 6.519673 
1 1 1  -17  -18   17 o   10.693   3.0250   8.8520   4.1122   12.534   4.4376 -3.682055 6.050009 
1 1 1  -17  -18   18 o   21.548   2.7554   29.736   3.5010   13.359   4.2558 16.37732 5.510755 
1 1 1  -17  -18   19 o   22.567   3.0219   26.052   3.8580   19.082   4.6522 6.970619 6.043766 
1 1 1  -17  -17    1 o   93.209   2.6942  101.581   4.2757   84.838   3.2792 16.74280 5.388384 
1 1 1  -17  -17    2 f   38.649   1.7956  ?   ?    38.649   1.7956      ?      ? 
1 1 1  -17  -17    3 o   49.183   2.3960  ?   ?    49.183   2.3960      ?      ? 
1 1 1  -17  -17    4 o   60.185   2.2234  ?   ?    60.185   2.2234      ?      ? 
1 1 1  -17  -17    5 o  129.454   4.2030  ?   ?   129.454   4.2030      ?      ? 
1 1 1  -17  -17    6 o   84.995   2.4461  ?   ?    84.995   2.4461      ?      ? 
1 1 1  -17  -17    7 o   36.271   1.8794  ?   ?    36.271   1.8794      ?      ? 
1 1 1  -17  -17    8 f   36.359   1.5608  ?   ?    36.359   1.5608      ?      ? 
1 1 1  -17  -17    9 o   36.091   1.8533  ?   ?    36.091   1.8533      ?      ? 
1 1 1  -17  -17   10 o   48.443   1.7680  ?   ?    48.443   1.7680      ?      ? 
1 1 1  -17  -17   11 o   34.824   1.8677  ?   ?    34.824   1.8677      ?      ? 
1 1 1  -17  -17   12 o   14.280   4.4927  ?   ?    14.280   4.4927      ?      ? 
1 1 1  -17  -17   13 f   17.043   2.4265  ?   ?    17.043   2.4265      ?      ? 
1 1 1  -17  -17   14 o   12.967   2.8296   17.008   4.6286   8.9246   3.2562 8.083879 5.659206 
1 1 1  -17  -17   15 o   20.079   2.6618   20.754   4.7648   19.403   2.3742 1.350254 5.323534 
1 1 1  -17  -17   16 o   28.150   2.3291   35.554   3.8199   20.746   2.6659 14.80816 4.658184 
1 1 1  -17  -17   17 o   10.647   2.8352   10.614   4.5129   10.679   3.4332 -0.6534386E-01 5.670412 
1 1 1  -17  -17   18 o   11.869   3.0370   15.109   5.0789   8.6285   3.3312 6.480447 6.073937 
1 1 1  -17  -17   19 o   10.699   2.9947   11.829   4.8786   9.5692   3.4745 2.259998 5.989418 
1 1 1  -17  -17   20 o   9.8311   2.9091   10.071   4.4008   9.5911   3.8057 0.4798861 5.818130 
1 1 1  -17  -16    1 o   86.837   2.1044   90.404   3.3583   83.270   2.5369 7.133965 4.208799 
1 1 1  -17  -16    2 o   78.809   2.2101   76.854   3.6655   80.765   2.4702 -3.911018 4.420191 
1 1 1  -17  -16    3 o   99.758   3.4171  ?   ?    99.758   3.4171      ?      ? 
1 1 1  -17  -16    4 o   83.505   2.7807  ?   ?    83.505   2.7807      ?      ? 
1 1 1  -17  -16    5 o  155.598   5.5452  ?   ?   155.598   5.5452      ?      ? 
1 1 1  -17  -16    6 o   36.409   1.8145  ?   ?    36.409   1.8145      ?      ? 
1 1 1  -17  -16    7 o   93.117   3.1217  ?   ?    93.117   3.1217      ?      ? 
1 1 1  -17  -16    8 o   89.523   3.1652  ?   ?    89.523   3.1652      ?      ? 
1 1 1  -17  -16    9 o   62.893   2.2617  ?   ?    62.893   2.2617      ?      ? 
1 1 1  -17  -16   10 o   65.421   2.2016  ?   ?    65.421   2.2016      ?      ? 
1 1 1  -17  -16   11 o   22.575   1.6592  ?   ?    22.575   1.6592      ?      ? 
1 1 1  -17  -16   12 o   32.848   1.6950  ?   ?    32.848   1.6950      ?      ? 
1 1 1  -17  -16   13 o   8.6968   2.9371  ?   ?    8.6968   2.9371      ?      ? 
1 1 1  -17  -16   14 o   18.573   2.5570  ?   ?    18.573   2.5570      ?      ? 
1 1 1  -17  -16   15 o   18.034   2.5439   20.829   4.2911   15.239   2.7337 5.589528 5.087888 
1 1 1  -17  -16   16 o   34.274   1.9184   36.040   3.0787   32.507   2.2898 3.532944 3.836891 
1 1 1  -17  -16   17 o   17.870   2.4329   21.492   3.9836   14.247   2.7942 7.244890 4.865840 
1 1 1  -17  -16   18 o   13.719   2.9382   17.404   4.4685   10.035   3.8164 7.369772 5.876405 
1 1 1  -17  -16   19 o   27.274   1.9673   30.839   3.2842   23.709   2.1668 7.130064 3.934596 
1 1 1  -17  -16   20 o   25.555   2.0378   30.206   3.3895   20.905   2.2630 9.300928 4.075560 
1 1 1  -17  -16   21 o   16.881   2.9123   19.047   4.3527   14.714   3.8705 4.332861 5.824611 
1 1 1  -17  -15    1 o   46.386   1.4156   48.982   2.2154   43.791   1.7628 5.191078 2.831147 
1 1 1  -17  -15    2 o  142.435   3.7464  146.751   5.2150  138.119   5.3803 8.631989 7.492864 
1 1 1  -17  -15    3 o  100.245   3.0387  ?   ?   100.245   3.0387      ?      ? 
1 1 1  -17  -15    4 o   83.278   2.7446  ?   ?    83.278   2.7446      ?      ? 
1 1 1  -17  -15    5 o   54.201   1.8665  ?   ?    54.201   1.8665      ?      ? 
1 1 1  -17  -15    6 o   57.981   1.8160  ?   ?    57.981   1.8160      ?      ? 
1 1 1  -17  -15    7 o   90.057   3.1817  ?   ?    90.057   3.1817      ?      ? 
1 1 1  -17  -15    8 o   37.510   1.4197  ?   ?    37.510   1.4197      ?      ? 
1 1 1  -17  -15    9 o   18.574   1.7782  ?   ?    18.574   1.7782      ?      ? 
1 1 1  -17  -15   10 o   16.107   1.8284  ?   ?    16.107   1.8284      ?      ? 
1 1 1  -17  -15   11 o   40.396   1.3615  ?   ?    40.396   1.3615      ?      ? 
1 1 1  -17  -15   12 o   52.705   2.2857  ?   ?    52.705   2.2857      ?      ? 
1 1 1  -17  -15   13 o   29.634   1.7340  ?   ?    29.634   1.7340      ?      ? 
1 1 1  -17  -15   14 o   15.508   2.2238  ?   ?    15.508   2.2238      ?      ? 
1 1 1  -17  -15   15 o   22.098   2.3341  ?   ?    22.098   2.3341      ?      ? 
1 1 1  -17  -15   16 o   26.335   1.7719   30.778   3.0527   21.893   1.7998 8.884789 3.543749 
1 1 1  -17  -15   17 o   17.637   2.5909   19.421   4.7652   15.854   2.0356 3.567069 5.181774 
1 1 1  -17  -15   18 o   24.639   1.7308   26.534   2.9798   22.743   1.7618 3.790722 3.461658 
1 1 1  -17  -15   19 o   19.286   1.9154   22.108   3.2519   16.464   2.0248 5.644663 3.830760 
1 1 1  -17  -15   20 o   13.954   2.7060   16.581   4.4306   11.326   3.1080 5.255732 5.411995 
1 1 1  -17  -15   21 f   10.481   2.8567   11.349   4.2519   9.6128   3.8163 1.736212 5.713423 
1 1 1  -17  -15   22 o   19.890   2.4410   20.183   4.3275   19.598   2.2600 0.5852432 4.882071 
1 1 1  -17  -14    1 o   79.683   2.1754   78.021   3.4844   81.344   2.6056 -3.322548 4.350890 
1 1 1  -17  -14    2 o   66.071   1.8378   63.151   2.9383   68.991   2.2081 -5.839695 3.675543 
1 1 1  -17  -14    3 o  119.424   2.8961  123.540   4.7114  115.308   3.3693 8.231827 5.792162 
1 1 1  -17  -14    4 o   24.917   1.9964  ?   ?    24.917   1.9964      ?      ? 
1 1 1  -17  -14    5 o  118.753   3.9543  ?   ?   118.753   3.9543      ?      ? 
1 1 1  -17  -14    6 o   17.495   2.0040  ?   ?    17.495   2.0040      ?      ? 
1 1 1  -17  -14    7 o   78.679   2.6705  ?   ?    78.679   2.6705      ?      ? 
1 1 1  -17  -14    8 o   90.642   2.9863  ?   ?    90.642   2.9863      ?      ? 
1 1 1  -17  -14    9 o   25.945   1.4197  ?   ?    25.945   1.4197      ?      ? 
1 1 1  -17  -14   10 o   22.208   1.1628  ?   ?    22.208   1.1628      ?      ? 
1 1 1  -17  -14   11 f   13.595   1.3747  ?   ?    13.595   1.3747      ?      ? 
1 1 1  -17  -14   12 o   18.298   1.1184  ?   ?    18.298   1.1184      ?      ? 
1 1 1  -17  -14   13 o   26.461   1.4524  ?   ?    26.461   1.4524      ?      ? 
1 1 1  -17  -14   14 o   26.305   1.6038  ?   ?    26.305   1.6038      ?      ? 
1 1 1  -17  -14   15 o   12.190   1.6989  ?   ?    12.190   1.6989      ?      ? 
1 1 1  -17  -14   16 o   7.1294   2.3376  ?   ?    7.1294   2.3376      ?      ? 
1 1 1  -17  -14   17 o   17.117   2.3987   14.827   4.3629   19.408   1.9951 -4.580955 4.797376 
1 1 1  -17  -14   18 o   12.379   2.5058   13.758   4.3908   10.999   2.4161 2.759113 5.011681 
1 1 1  -17  -14   19 o   28.266   1.5419   32.032   2.5158   24.501   1.7835 7.530325 3.083866 
1 1 1  -17  -14   20 o   41.382   1.8527   41.393   2.9269   41.371   2.2722 0.2204132E-01 3.705360 
1 1 1  -17  -14   21 o   13.816   2.8678   16.228   4.4164   11.405   3.6596 4.823518 5.735622 
1 1 1  -17  -14   22 o   11.195   2.7469   13.598   4.4409   8.7907   3.2344 4.807623 5.493889 
1 1 1  -17  -13    1 o   20.965   1.9510   22.097   2.4465   19.832   3.0397 2.264099 3.901934 
1 1 1  -17  -13    2 o   51.139   1.6180   49.896   2.3129   52.383   2.2632 -2.487648 3.235973 
1 1 1  -17  -13    3 o  109.598   2.8715  102.878   4.8151  116.318   3.1302 -13.44006 5.743088 
1 1 1  -17  -13    4 o   42.448   1.7980  ?   ?    42.448   1.7980      ?      ? 
1 1 1  -17  -13    5 o   49.888   1.7439  ?   ?    49.888   1.7439      ?      ? 
1 1 1  -17  -13    6 o   99.732   4.1211  ?   ?    99.732   4.1211      ?      ? 
1 1 1  -17  -13    7 o   57.221   2.0888  ?   ?    57.221   2.0888      ?      ? 
1 1 1  -17  -13    8 o   18.803   1.6150  ?   ?    18.803   1.6150      ?      ? 
1 1 1  -17  -13    9 o   71.279   2.8909  ?   ?    71.279   2.8909      ?      ? 
1 1 1  -17  -13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -13   16 o   8.5506   1.6513  ?   ?    8.5506   1.6513      ?      ? 
1 1 1  -17  -13   17 o   7.9898   2.0840  ?   ?    7.9898   2.0840      ?      ? 
1 1 1  -17  -13   18 o   16.541   1.5454  ?   ?    16.541   1.5454      ?      ? 
1 1 1  -17  -13   19 o   27.359   1.2602  ?   ?    27.359   1.2602      ?      ? 
1 1 1  -17  -13   20 o   21.409   1.4346  ?   ?    21.409   1.4346      ?      ? 
1 1 1  -17  -13   21 o   28.188   1.4653   29.495   2.5252   26.881   1.4871 2.614429 2.930539 
1 1 1  -17  -13   22 o   20.287   2.5221   19.551   3.7112   21.023   3.4164 -1.471802 5.044258 
1 1 1  -17  -13   23 o   13.549   3.3275   9.7649   4.2076   17.333   5.1561 -7.567795 6.655034 
1 1 1  -17  -12    1 o   94.497   4.0451  128.495   4.5527   60.499   6.6876 67.99574 8.090246 
1 1 1  -17  -12    2 o   74.314   2.3156   61.434   3.3397   87.193   3.2085 -25.75871 4.631204 
1 1 1  -17  -12    3 f   59.150   1.8011   61.370   2.9502   56.930   2.0668 4.439926 3.602127 
1 1 1  -17  -12    4 o   61.462   1.7240   60.261   2.8475   62.663   1.9442 -2.401894 3.447955 
1 1 1  -17  -12    5 o   32.386   1.3029  ?   ?    32.386   1.3029      ?      ? 
1 1 1  -17  -12    6 o   42.301   1.7589  ?   ?    42.301   1.7589      ?      ? 
1 1 1  -17  -12    7 o   4.2537   1.7909  ?   ?    4.2537   1.7909      ?      ? 
1 1 1  -17  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -12   19 o   17.058   1.0250  ?   ?    17.058   1.0250      ?      ? 
1 1 1  -17  -12   20 o   9.0871   1.4766  ?   ?    9.0871   1.4766      ?      ? 
1 1 1  -17  -12   21 o   21.489   1.5975  ?   ?    21.489   1.5975      ?      ? 
1 1 1  -17  -12   22 o   15.226   4.1842  ?   ?    15.226   4.1842      ?      ? 
1 1 1  -17  -12   23 o   14.066   2.7258   17.609   3.9253   10.524   3.7831 7.084970 5.451570 
1 1 1  -17  -11    1 o   86.566   3.9276  120.571   4.5868   52.561   6.3769 68.00984 7.855163 
1 1 1  -17  -11    2 o  106.292   3.4125  101.607   4.6991  110.977   4.9498 -9.369797 6.825098 
1 1 1  -17  -11    3 o   96.217   2.6554  ?   ?    96.217   2.6554      ?      ? 
1 1 1  -17  -11    4 o   71.128   1.9185   71.567   2.6885   70.688   2.7376 0.8797455 3.836986 
1 1 1  -17  -11    5 o   87.466   4.5211  ?   ?    87.466   4.5211      ?      ? 
1 1 1  -17  -11    6 o  102.845   4.2435  ?   ?   102.845   4.2435      ?      ? 
1 1 1  -17  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -11   21 o   20.934   1.2537  ?   ?    20.934   1.2537      ?      ? 
1 1 1  -17  -11   22 o   17.959   1.4612  ?   ?    17.959   1.4612      ?      ? 
1 1 1  -17  -11   23 o   34.197   2.4941  ?   ?    34.197   2.4941      ?      ? 
1 1 1  -17  -11   24 o   16.561   3.2802  ?   ?    16.561   3.2802      ?      ? 
1 1 1  -17  -10    1 o  112.902   3.1968  112.070   4.6050  113.735   4.4353 -1.665398 6.393579 
1 1 1  -17  -10    2 o  151.903   4.7867  152.579   7.1388  151.228   6.3788 1.351242 9.573452 
1 1 1  -17  -10    3 o  113.621   3.7760  137.134   4.9953   90.109   5.6640 47.02541 7.552099 
1 1 1  -17  -10    4 o  164.088   4.2992  ?   ?   164.088   4.2992      ?      ? 
1 1 1  -17  -10    5 o   51.880   2.0658  ?   ?    51.880   2.0658      ?      ? 
1 1 1  -17  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17  -10   22 o   21.509   1.6757  ?   ?    21.509   1.6757      ?      ? 
1 1 1  -17  -10   23 o   26.106   1.7395  ?   ?    26.106   1.7395      ?      ? 
1 1 1  -17  -10   24 f   10.608   3.2913  ?   ?    10.608   3.2913      ?      ? 
1 1 1  -17   -9    1 o  216.923   6.1962  216.865   8.6299  216.982   8.8936 -0.1170197 12.39238 
1 1 1  -17   -9    2 o  106.519   3.3103   99.498   5.1639  113.539   4.1433 -14.04052 6.620658 
1 1 1  -17   -9    3 f  105.160   3.0339  107.922   3.8604  102.397   4.6814 5.524956 6.067751 
1 1 1  -17   -9    4 o  134.127   4.3128  114.672   6.0015  153.583   6.1953 -38.91072 8.625553 
1 1 1  -17   -9    5 o   60.739   1.9313   49.489   2.9071   71.989   2.5434 -22.50042 3.862623 
1 1 1  -17   -9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -9   23 o   10.599   1.4259  ?   ?    10.599   1.4259      ?      ? 
1 1 1  -17   -9   24 o   9.9442   3.2654  ?   ?    9.9442   3.2654      ?      ? 
1 1 1  -17   -9   25 o   7.3061   2.3741   7.3533   3.4498   7.2589   3.2624 0.9441948E-01 4.748103 
1 1 1  -17   -8    1 o  156.982   4.6791  159.403   6.5127  154.560   6.7203 4.843246 9.358268 
1 1 1  -17   -8    2 o   61.745   2.0726   57.881   3.1448   65.609   2.7006 -7.728222 4.145222 
1 1 1  -17   -8    3 o   66.830   1.9939   68.930   2.3831   64.730   3.1974 4.199707 3.987854 
1 1 1  -17   -8    4 o   49.054   1.8038   41.188   2.5906   56.920   2.5107 -15.73139 3.607585 
1 1 1  -17   -8    5 o   73.594   2.6851   73.594   2.6851  ?   ?       ?      ? 
1 1 1  -17   -8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -8   24 o   6.8766   2.7413  ?   ?    6.8766   2.7413      ?      ? 
1 1 1  -17   -8   25 o   13.841   3.2679  ?   ?    13.841   3.2679      ?      ? 
1 1 1  -17   -7    1 o   99.767   3.6078   90.369   5.1552  109.166   5.0487 -18.79650 7.215636 
1 1 1  -17   -7    2 o   40.890   1.4570   40.716   2.0246   41.064   2.0959 -0.3482475 2.914044 
1 1 1  -17   -7    3 f   68.683   2.3119   66.820   3.4293   70.546   3.1017 -3.725769 4.623892 
1 1 1  -17   -7    4 o   99.322   3.0325   95.309   4.2717  103.335   4.3055 -8.025604 6.065029 
1 1 1  -17   -7    5 o   37.704   1.3370   34.814   1.9502   40.594   1.8296 -5.779423 2.674075 
1 1 1  -17   -7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -7   24 o   12.270   2.6034  ?   ?    12.270   2.6034      ?      ? 
1 1 1  -17   -7   25 o   22.734   2.1830  ?   ?    22.734   2.1830      ?      ? 
1 1 1  -17   -6    1 o  114.417   3.6233  112.926   4.5028  115.908   5.6778 -2.981636 7.246535 
1 1 1  -17   -6    2 o  141.706   4.4174  137.256   6.2389  146.156   6.2554 -8.900162 8.834836 
1 1 1  -17   -6    3 f   50.691   1.7478   49.143   2.3610   52.239   2.5778 -3.096016 3.495623 
1 1 1  -17   -6    4 o  103.684   3.4856   98.299   4.6951  109.068   5.1529 -10.76936 6.971115 
1 1 1  -17   -6    5 o   59.724   1.9086   55.506   2.7253   63.943   2.6727 -8.436924 3.817173 
1 1 1  -17   -6    6 o   75.509   2.6600   75.509   2.6600  ?   ?       ?      ? 
1 1 1  -17   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -6   24 o   19.064   1.9916  ?   ?    19.064   1.9916      ?      ? 
1 1 1  -17   -6   25 o   19.741   2.5777  ?   ?    19.741   2.5777      ?      ? 
1 1 1  -17   -6   26 o   11.105   2.8070   13.106   4.8552   9.1041   2.8186 4.001801 5.614062 
1 1 1  -17   -5    1 o  127.859   4.0697  133.582   4.7526  122.137   6.6077 11.44524 8.139367 
1 1 1  -17   -5    2 o  107.456   3.2774  104.974   4.5244  109.938   4.7430 -4.963699 6.554812 
1 1 1  -17   -5    3 o   67.042   2.3233   66.643   3.0655   67.441   3.4918 -0.7986526 4.646515 
1 1 1  -17   -5    4 o  118.067   3.5291  120.397   4.3472  115.737   5.5607 4.659348 7.058283 
1 1 1  -17   -5    5 f   43.377   1.4604   44.255   1.8587   42.499   2.2530 1.756500 2.920766 
1 1 1  -17   -5    6 o   30.142   1.4305   29.567   2.0864   30.716   1.9575 -1.149149 2.860961 
1 1 1  -17   -5    7 o  121.415   3.2893  121.415   3.2893  ?   ?       ?      ? 
1 1 1  -17   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -5   25 o   10.058   2.8563   10.939   4.5258   9.1781   3.4859 1.760612 5.712638 
1 1 1  -17   -5   26 o   11.410   2.7578   12.218   3.8700   10.602   3.9299 1.615794 5.515517 
1 1 1  -17   -4    1 o   59.707   2.1785   58.006   2.9492   61.409   3.2073 -3.402321 4.357077 
1 1 1  -17   -4    2 o  118.445   3.5997  125.048   4.3415  111.842   5.7432 13.20551 7.199479 
1 1 1  -17   -4    3 o   75.651   2.3661   77.112   2.8998   74.190   3.7396 2.922058 4.732137 
1 1 1  -17   -4    4 o   85.032   2.8397   82.199   4.0960   87.866   3.9341 -5.666801 5.679331 
1 1 1  -17   -4    5 o   33.032   1.5265   33.296   2.1187   32.769   2.1981 0.5273438 3.052978 
1 1 1  -17   -4    6 o   28.131   1.5532   30.118   1.9421   26.143   2.4246 3.975004 3.106500 
1 1 1  -17   -4    7 o   14.771   1.5778   16.700   1.3537   12.842   2.8504 3.857875 3.155517 
1 1 1  -17   -4    8 o  165.208   4.3066  160.662   5.1896  169.754   6.8743 -9.091721 8.613213 
1 1 1  -17   -4    9 o   54.221   3.1728   54.221   3.1728  ?   ?       ?      ? 
1 1 1  -17   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -4   23 o   28.902   2.4902   28.902   2.4902  ?   ?       ?      ? 
1 1 1  -17   -4   24 o   26.055   2.9174   26.055   2.9174  ?   ?       ?      ? 
1 1 1  -17   -4   25 o   8.8236   4.0101   8.8236   4.0101  ?   ?       ?      ? 
1 1 1  -17   -4   26 o   18.708   1.7774   20.072   2.6489   17.344   2.3706 2.727142 3.554791 
1 1 1  -17   -3    1 o   76.811   2.6069   77.364   3.1100   76.258   4.1847 1.106003 5.213780 
1 1 1  -17   -3    2 o  112.193   3.9023  108.599   5.1519  115.788   5.8627 -7.189056 7.804701 
1 1 1  -17   -3    3 o   40.908   1.7656   42.526   2.1688   39.289   2.7867 3.236397 3.531166 
1 1 1  -17   -3    4 o  111.890   3.8387  110.962   5.2193  112.818   5.6304 -1.855408 7.677404 
1 1 1  -17   -3    5 o   32.349   1.6228   31.007   2.3741   33.690   2.2131 -2.683142 3.245609 
1 1 1  -17   -3    6 o   49.984   1.8289   47.023   2.6130   52.944   2.5598 -5.920166 3.657890 
1 1 1  -17   -3    7 o   88.062   2.6586   84.451   3.6615   91.672   3.8557 -7.221169 5.317205 
1 1 1  -17   -3    8 o   17.700   1.3854   18.350   1.3916   17.050   2.3961 1.299883 2.770861 
1 1 1  -17   -3    9 o  106.551   5.4292  106.551   5.4292  ?   ?       ?      ? 
1 1 1  -17   -3   10 o  124.436   6.9697  124.436   6.9697  ?   ?       ?      ? 
1 1 1  -17   -3   11 o   40.958   2.1005   40.958   2.1005  ?   ?       ?      ? 
1 1 1  -17   -3   12 o   50.697   1.7299   50.697   1.7299  ?   ?       ?      ? 
1 1 1  -17   -3   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -17   -3   19 o   21.355   2.1794   21.355   2.1794  ?   ?       ?      ? 
1 1 1  -17   -3   20 o   29.863   2.3451   29.863   2.3451  ?   ?       ?      ? 
1 1 1  -17   -3   21 o   16.643   3.5831   16.643   3.5831  ?   ?       ?      ? 
1 1 1  -17   -3   22 o   17.540   4.5133   17.540   4.5133  ?   ?       ?      ? 
1 1 1  -17   -3   23 o   49.767   2.2439   49.767   2.2439  ?   ?       ?      ? 
1 1 1  -17   -3   24 f   29.830   2.3003   29.830   2.3003  ?   ?       ?      ? 
1 1 1  -17   -3   25 o   10.699   4.0271   10.699   4.0271  ?   ?       ?      ? 
1 1 1  -17   -3   26 o   30.980   2.4033   30.980   2.4033  ?   ?       ?      ? 
1 1 1  -17   -2    1 o  148.067   4.8306  148.511   6.0020  147.623   7.5706 0.8876801 9.661169 
1 1 1  -17   -2    2 o  131.363   4.3725  127.374   5.5001  135.353   6.7989 -7.978577 8.745026 
1 1 1  -17   -2    3 o   41.458   1.8268   40.701   2.4804   42.216   2.6826 -1.514744 3.653589 
1 1 1  -17   -2    4 o  179.844   5.6106  186.076   6.5158  173.613   9.1356 12.46301 11.22115 
1 1 1  -17   -2    5 f   14.252   2.9342   12.680   3.9635   15.824   4.3277 -3.143393 5.868477 
1 1 1  -17   -2    6 o   41.620   1.7142   40.401   2.2043   42.838   2.6260 -2.437756 3.428498 
1 1 1  -17   -2    7 f  105.872   2.8871  105.719   4.0106  106.025   4.1540 -0.3064346 5.774155 
1 1 1  -17   -2    8 o  101.646   2.8318   94.901   3.4429  108.392   4.4970 -13.49100 5.663592 
1 1 1  -17   -2    9 f  107.972   2.6878  109.643   2.9365  106.301   4.5028 3.342323 5.375654 
1 1 1  -17   -2   10 o   64.739   2.0551   64.739   2.0551  ?   ?       ?      ? 
1 1 1  -17   -2   11 o   61.303   1.8146   61.303   1.8146  ?   ?       ?      ? 
1 1 1  -17   -2   12 o   77.988   2.8232   77.988   2.8232  ?   ?       ?      ? 
1 1 1  -17   -2   13 o   31.487   1.1608   31.487   1.1608  ?   ?       ?      ? 
1 1 1  -17   -2   14 o   18.245   1.3029   18.245   1.3029  ?   ?       ?      ? 
1 1 1  -17   -2   15 o   39.109   1.3552   39.109   1.3552  ?   ?       ?      ? 
1 1 1  -17   -2   16 o   11.260   1.7932   11.260   1.7932  ?   ?       ?      ? 
1 1 1  -17   -2   17 o   36.675   2.0242   36.675   2.0242  ?   ?       ?      ? 
1 1 1  -17   -2   18 o   35.472   2.3504   35.472   2.3504  ?   ?       ?      ? 
1 1 1  -17   -2   19 o   28.724   1.7036   28.724   1.7036  ?   ?       ?      ? 
1 1 1  -17   -2   20 o   41.278   1.8918   41.278   1.8918  ?   ?       ?      ? 
1 1 1  -17   -2   21 o   9.7301   3.1588   9.7301   3.1588  ?   ?       ?      ? 
1 1 1  -17   -2   22 o   21.313   2.4962   21.313   2.4962  ?   ?       ?      ? 
1 1 1  -17   -2   23 f   24.881   2.4394   24.881   2.4394  ?   ?       ?      ? 
1 1 1  -17   -2   24 o   15.215   3.1400   15.215   3.1400  ?   ?       ?      ? 
1 1 1  -17   -2   25 o   13.375   4.1416   13.375   4.1416  ?   ?       ?      ? 
1 1 1  -17   -2   26 o   20.915   3.1617   20.915   3.1617  ?   ?       ?      ? 
1 1 1  -17   -1    1 f  155.045   6.7070  129.124   7.6324  180.967   11.031 -51.84357 13.41393 
1 1 1  -17   -1    2 o   65.387   2.3899   65.028   3.1572   65.747   3.5886 -0.7190552 4.779770 
1 1 1  -17   -1    3 o   41.301   1.9136   41.280   2.5184   41.323   2.8818 -0.4275513E-01 3.827141 
1 1 1  -17   -1    4 o   64.101   2.3423   59.137   3.1844   69.066   3.4360 -9.928982 4.684683 
1 1 1  -17   -1    5 o   78.890   2.7060   79.345   3.6889   78.435   3.9600 0.9096375 5.411996 
1 1 1  -17   -1    6 o   52.210   2.1184   51.678   2.6966   52.741   3.2679 -1.062908 4.236858 
1 1 1  -17   -1    7 o  141.796   3.9393  142.210   5.2692  141.382   5.8573 0.8279877 7.878620 
1 1 1  -17   -1    8 o   45.923   1.3531   45.480   1.4801   46.367   2.2655 -0.8860817 2.706115 
1 1 1  -17   -1    9 o   80.152   2.0184   81.642   2.2883   78.663   3.3255 2.979050 4.036798 
1 1 1  -17   -1   10 o   57.385   2.0135   57.385   2.0135  ?   ?       ?      ? 
1 1 1  -17   -1   11 o   77.203   2.5237   77.203   2.5237  ?   ?       ?      ? 
1 1 1  -17   -1   12 o   72.647   3.2351   72.647   3.2351  ?   ?       ?      ? 
1 1 1  -17   -1   13 o   65.941   2.5304   65.941   2.5304  ?   ?       ?      ? 
1 1 1  -17   -1   14 o   48.666   1.4623   48.666   1.4623  ?   ?       ?      ? 
1 1 1  -17   -1   15 o   26.074   1.6677   26.074   1.6677  ?   ?       ?      ? 
1 1 1  -17   -1   16 o   24.553   1.4113   24.553   1.4113  ?   ?       ?      ? 
1 1 1  -17   -1   17 o   42.326   1.8123   42.326   1.8123  ?   ?       ?      ? 
1 1 1  -17   -1   18 o   17.145   2.4136   17.145   2.4136  ?   ?       ?      ? 
1 1 1  -17   -1   19 o   25.510   1.9398   25.510   1.9398  ?   ?       ?      ? 
1 1 1  -17   -1   20 o   26.879   2.3595   26.879   2.3595  ?   ?       ?      ? 
1 1 1  -17   -1   21 o   24.438   2.2162   24.438   2.2162  ?   ?       ?      ? 
1 1 1  -17   -1   22 o   23.244   2.2785   23.244   2.2785  ?   ?       ?      ? 
1 1 1  -17   -1   23 o   29.048   2.3357   29.048   2.3357  ?   ?       ?      ? 
1 1 1  -17   -1   24 o   21.256   2.6770   21.256   2.6770  ?   ?       ?      ? 
1 1 1  -17   -1   25 o   26.028   2.9281   26.028   2.9281  ?   ?       ?      ? 
1 1 1  -17   -1   26 o   19.356   3.6459   19.356   3.6459  ?   ?       ?      ? 
1 1 1  -17    0    1 o   57.840   2.5842   56.752   3.3857   58.927   3.9051 -2.174610 5.168409 
1 1 1  -17    0    2 o   29.040   2.5808   24.425   3.5048   33.656   3.7893 -9.231073 5.161635 
1 1 1  -17    0    3 o  171.606   6.0742  165.783   8.0042  177.429   9.1388 -11.64665 12.14839 
1 1 1  -17    0    4 o  167.086   5.3733  161.279   7.2998  172.893   7.8869 -11.61436 10.74664 
1 1 1  -17    0    5 o  120.161   3.8379  122.038   4.6652  118.284   6.0953 3.754494 7.675760 
1 1 1  -17    0    6 o  134.469   4.2333  135.857   5.5363  133.081   6.4057 2.776443 8.466625 
1 1 1  -17    0    7 o   69.508   2.5589   70.762   3.4029   68.253   3.8225 2.508888 5.117762 
1 1 1  -17    0    8 o  119.882   3.1915  115.602   4.0473  124.162   4.9357 -8.560585 6.382960 
1 1 1  -17    0    9 o   42.484   1.4040   41.063   1.6481   43.906   2.2735 -2.843220 2.808065 
1 1 1  -17    0   10 o   88.024   2.4987   86.922   3.0076   89.126   3.9910 -2.204025 4.997418 
1 1 1  -17    0   11 o   20.400   1.8484   20.400   1.8484  ?   ?       ?      ? 
1 1 1  -17    0   12 o  100.382   3.5608  100.382   3.5608  ?   ?       ?      ? 
1 1 1  -17    0   13 o   60.412   2.6837   60.412   2.6837  ?   ?       ?      ? 
1 1 1  -17    0   14 f  121.863   5.4954  121.863   5.4954  ?   ?       ?      ? 
1 1 1  -17    0   15 o   28.549   1.7402   28.549   1.7402  ?   ?       ?      ? 
1 1 1  -17    0   16 o   36.383   1.6312   36.383   1.6312  ?   ?       ?      ? 
1 1 1  -17    0   17 o   37.849   1.6750   37.849   1.6750  ?   ?       ?      ? 
1 1 1  -17    0   18 o   37.730   2.1938   37.730   2.1938  ?   ?       ?      ? 
1 1 1  -17    0   19 o   38.195   2.3326   38.195   2.3326  ?   ?       ?      ? 
1 1 1  -17    0   20 o   25.839   2.2947   25.839   2.2947  ?   ?       ?      ? 
1 1 1  -17    0   21 o   18.581   2.9976   18.581   2.9976  ?   ?       ?      ? 
1 1 1  -17    0   22 o   34.850   2.2178   34.850   2.2178  ?   ?       ?      ? 
1 1 1  -17    0   23 o   23.141   2.9495   23.141   2.9495  ?   ?       ?      ? 
1 1 1  -17    0   24 o   20.601   2.9756   20.601   2.9756  ?   ?       ?      ? 
1 1 1  -17    0   25 o   19.299   3.1626   19.299   3.1626  ?   ?       ?      ? 
1 1 1  -17    0   26 o   22.134   3.9450   22.134   3.9450  ?   ?       ?      ? 
1 1 1  -17    1    1 o   78.010   2.7494   80.121   4.6194   75.899   2.9831 4.221985 5.498895 
1 1 1  -17    1    2 o   57.783   2.5001   58.107   3.0012   57.459   3.9993 0.6480370 5.000151 
1 1 1  -17    1    3 o   28.784   2.9047   31.262   3.9255   26.306   4.2825 4.955656 5.809423 
1 1 1  -17    1    4 o   38.482   2.4289   38.548   3.4063   38.415   3.4633 0.1327782 4.857708 
1 1 1  -17    1    5 f  146.659   5.2290  140.094   6.8566  153.223   7.8966 -13.12926 10.45794 
1 1 1  -17    1    6 f   61.345   2.3395   59.193   2.9422   63.497   3.6383 -4.304070 4.679088 
1 1 1  -17    1    7 o   92.232   3.2462   94.025   4.1386   90.439   5.0023 3.586906 6.492366 
1 1 1  -17    1    8 o  129.196   3.2790  126.781   3.9493  131.610   5.2354 -4.829018 6.557977 
1 1 1  -17    1    9 o   79.247   2.1946   78.860   2.5439   79.633   3.5768 -0.7724686 4.389219 
1 1 1  -17    1   10 o   62.760   1.7693   63.796   2.1189   61.724   2.8340 2.071419 3.538518 
1 1 1  -17    1   11 o   71.248   1.9397   67.880   2.3591   74.616   3.0797 -6.735657 3.879424 
1 1 1  -17    1   12 o   52.288   1.9834   52.288   1.9834  ?   ?       ?      ? 
1 1 1  -17    1   13 o   92.307   2.6290   92.307   2.6290  ?   ?       ?      ? 
1 1 1  -17    1   14 o   62.577   2.2657   62.577   2.2657  ?   ?       ?      ? 
1 1 1  -17    1   15 o   36.882   1.7330   36.882   1.7330  ?   ?       ?      ? 
1 1 1  -17    1   16 o   30.699   1.6691   30.699   1.6691  ?   ?       ?      ? 
1 1 1  -17    1   17 o   70.791   2.8706   70.791   2.8706  ?   ?       ?      ? 
1 1 1  -17    1   18 f   23.450   2.3968   23.450   2.3968  ?   ?       ?      ? 
1 1 1  -17    1   19 o   19.280   2.6844   19.280   2.6844  ?   ?       ?      ? 
1 1 1  -17    1   20 o   17.259   3.1919   17.259   3.1919  ?   ?       ?      ? 
1 1 1  -17    1   21 o   16.646   3.6456   16.646   3.6456  ?   ?       ?      ? 
1 1 1  -17    1   22 o   20.556   3.1063   20.556   3.1063  ?   ?       ?      ? 
1 1 1  -17    1   23 o   11.032   4.3461   11.032   4.3461  ?   ?       ?      ? 
1 1 1  -17    1   24 o   17.729   3.7783   17.729   3.7783  ?   ?       ?      ? 
1 1 1  -17    1   25 o   21.014   3.3992   21.014   3.3992  ?   ?       ?      ? 
1 1 1  -17    1   26 o   16.206   4.5447   16.206   4.5447  ?   ?       ?      ? 
1 1 1  -17    2    1 o   59.903   2.0088   61.769   2.9886   58.037   2.6849 3.731544 4.017509 
1 1 1  -17    2    2 o  161.645   6.5118  161.736   7.9658  161.554   10.303 0.1824951 13.02354 
1 1 1  -17    2    3 o   99.074   3.7819   97.599   5.6190  100.549   5.0634 -2.950516 7.563780 
1 1 1  -17    2    4 o   55.736   2.4071   54.772   3.0772   56.699   3.7025 -1.927433 4.814277 
1 1 1  -17    2    5 o  107.387   4.1702  110.002   5.2869  104.772   6.4506 5.229828 8.340339 
1 1 1  -17    2    6 o   99.394   3.4471   99.789   4.4885   98.999   5.2331 0.7896118 6.894275 
1 1 1  -17    2    7 o   84.426   3.0872   83.994   4.0498   84.859   4.6608 -0.8649063 6.174491 
1 1 1  -17    2    8 o   98.213   2.5942   94.936   2.9411  101.489   4.2743 -6.552887 5.188420 
1 1 1  -17    2    9 o   89.468   2.5436   87.783   2.9205   91.154   4.1654 -3.370430 5.087231 
1 1 1  -17    2   10 o   33.959   1.4216   35.056   1.6571   32.862   2.3103 2.194153 2.843196 
1 1 1  -17    2   11 o   66.071   1.9075   66.018   2.1832   66.125   3.1286 -0.1066589 3.815004 
1 1 1  -17    2   12 o  122.412   3.5904  122.412   3.5904  ?   ?       ?      ? 
1 1 1  -17    2   13 o   81.634   2.9531   81.634   2.9531  ?   ?       ?      ? 
1 1 1  -17    2   14 o   60.146   2.1816   60.146   2.1816  ?   ?       ?      ? 
1 1 1  -17    2   15 o   49.998   1.9351   49.998   1.9351  ?   ?       ?      ? 
1 1 1  -17    2   16 o   26.268   1.8677   26.268   1.8677  ?   ?       ?      ? 
1 1 1  -17    2   17 o   27.020   1.6407   27.020   1.6407  ?   ?       ?      ? 
1 1 1  -17    2   18 o   41.895   2.5047   41.895   2.5047  ?   ?       ?      ? 
1 1 1  -17    2   19 o   16.010   3.4718   16.010   3.4718  ?   ?       ?      ? 
1 1 1  -17    2   20 o   28.579   2.3581   28.579   2.3581  ?   ?       ?      ? 
1 1 1  -17    2   21 o   14.112   4.1360   14.112   4.1360  ?   ?       ?      ? 
1 1 1  -17    2   22 o   9.9219   4.0502   9.9219   4.0502  ?   ?       ?      ? 
1 1 1  -17    2   23 f   8.7172   3.7985   8.7172   3.7985  ?   ?       ?      ? 
1 1 1  -17    2   24 o   19.038   3.8689   19.038   3.8689  ?   ?       ?      ? 
1 1 1  -17    2   25 o   29.730   3.3219   29.730   3.3219  ?   ?       ?      ? 
1 1 1  -17    2   26 f   20.765   4.6862   20.765   4.6862  ?   ?       ?      ? 
1 1 1  -17    3    1 o   77.268   2.3467   80.477   3.2062   74.059   3.4274 6.417564 4.693308 
1 1 1  -17    3    2 o  112.164   4.3821  108.058   5.0942  116.270   7.1317 -8.212570 8.764273 
1 1 1  -17    3    3 f   86.224   2.8467   86.552   4.5717   85.896   3.3933 0.6558151 5.693405 
1 1 1  -17    3    4 o   68.658   2.8706   70.136   4.0573   67.180   4.0621 2.955574 5.741279 
1 1 1  -17    3    5 o   78.797   2.9414   77.080   3.3227   80.515   4.8547 -3.434921 5.882871 
1 1 1  -17    3    6 o   81.759   2.9452   82.929   3.6643   80.589   4.6118 2.339485 5.890343 
1 1 1  -17    3    7 o   79.681   3.1042   81.741   4.2580   77.621   4.5181 4.119812 6.208333 
1 1 1  -17    3    8 o   81.463   2.9513   80.668   4.4184   82.257   3.9140 -1.588760 5.902630 
1 1 1  -17    3    9 o   73.681   2.3248   72.747   2.5860   74.615   3.8640 -1.867714 4.649505 
1 1 1  -17    3   10 o   75.633   2.3483   75.517   2.6104   75.748   3.9044 -0.2303314 4.696591 
1 1 1  -17    3   11 o   97.433   3.0800   95.935   3.2003   98.930   5.2635 -2.994942 6.160082 
1 1 1  -17    3   12 o   84.416   2.5691   84.416   2.5691  ?   ?       ?      ? 
1 1 1  -17    3   13 o   59.201   1.9279   59.201   1.9279  ?   ?       ?      ? 
1 1 1  -17    3   14 o   65.505   2.2779   65.505   2.2779  ?   ?       ?      ? 
1 1 1  -17    3   15 o   36.043   1.7222   36.043   1.7222  ?   ?       ?      ? 
1 1 1  -17    3   16 f   35.452   2.2750   35.452   2.2750  ?   ?       ?      ? 
1 1 1  -17    3   17 o   22.939   2.3967   22.939   2.3967  ?   ?       ?      ? 
1 1 1  -17    3   18 o   14.839   3.4785   14.839   3.4785  ?   ?       ?      ? 
1 1 1  -17    3   19 o   26.956   2.3997   26.956   2.3997  ?   ?       ?      ? 
1 1 1  -17    3   20 o   34.760   2.7625   34.760   2.7625  ?   ?       ?      ? 
1 1 1  -17    3   21 o   21.322   3.9413   21.322   3.9413  ?   ?       ?      ? 
1 1 1  -17    3   22 o   15.556   4.1290   15.556   4.1290  ?   ?       ?      ? 
1 1 1  -17    3   23 o   24.300   2.8690   24.300   2.8690  ?   ?       ?      ? 
1 1 1  -17    3   24 o   16.323   5.1088   16.323   5.1088  ?   ?       ?      ? 
1 1 1  -17    3   25 o   11.198   4.4927   11.198   4.4927  ?   ?       ?      ? 
1 1 1  -17    3   26 o   16.800   4.3658   16.800   4.3658  ?   ?       ?      ? 
1 1 1  -17    4    1 o   62.016   2.6889   63.586   2.9659   60.446   4.4860 3.140804 5.377763 
1 1 1  -17    4    2 o   53.587   2.3752   48.017   3.0189   59.158   3.6678 -11.14096 4.750422 
1 1 1  -17    4    3 o   56.194   2.6533   58.083   3.6645   54.304   3.8381 3.778988 5.306582 
1 1 1  -17    4    4 f  131.706   4.1848  129.849   4.9123  133.564   6.7765 -3.714447 8.369689 
1 1 1  -17    4    5 o   67.234   2.5675   65.900   3.0895   68.568   4.1016 -2.668465 5.135004 
1 1 1  -17    4    6 o   72.961   2.7119   70.154   3.9512   75.768   3.7156 -5.613831 5.423827 
1 1 1  -17    4    7 o   19.023   3.6035   22.303   5.0898   15.743   5.1023 6.559670 7.206938 
1 1 1  -17    4    8 o   96.084   3.6343   95.146   4.9642   97.021   5.3094 -1.875183 7.268616 
1 1 1  -17    4    9 o  108.127   3.0545  104.899   3.3838  111.355   5.0863 -6.456192 6.109097 
1 1 1  -17    4   10 f  116.964   3.4612  115.990   3.6292  117.938   5.8947 -1.947037 6.922341 
1 1 1  -17    4   11 o  126.841   4.0312  127.554   4.0487  126.129   6.9721 1.425209 8.062372 
1 1 1  -17    4   12 o   91.408   2.9855   89.758   3.2850   93.058   4.9862 -3.299835 5.971042 
1 1 1  -17    4   13 o   14.608   3.4534   14.608   3.4534  ?   ?       ?      ? 
1 1 1  -17    4   14 o   21.601   2.6277   21.601   2.6277  ?   ?       ?      ? 
1 1 1  -17    4   15 o   43.246   1.8661   43.246   1.8661  ?   ?       ?      ? 
1 1 1  -17    4   16 o   24.871   2.2072   24.871   2.2072  ?   ?       ?      ? 
1 1 1  -17    4   17 o   48.744   1.9926   48.744   1.9926  ?   ?       ?      ? 
1 1 1  -17    4   18 o   47.197   2.2064   47.197   2.2064  ?   ?       ?      ? 
1 1 1  -17    4   19 f   11.898   4.1760   11.898   4.1760  ?   ?       ?      ? 
1 1 1  -17    4   20 f   12.082   3.9529   12.082   3.9529  ?   ?       ?      ? 
1 1 1  -17    4   21 o   15.775   4.2095   15.775   4.2095  ?   ?       ?      ? 
1 1 1  -17    4   22 o   22.013   3.2423   22.013   3.2423  ?   ?       ?      ? 
1 1 1  -17    4   23 o   27.580   2.5685   27.580   2.5685  ?   ?       ?      ? 
1 1 1  -17    4   24 o   9.9376   4.1686   9.9376   4.1686  ?   ?       ?      ? 
1 1 1  -17    4   25 o   24.079   3.4090   24.079   3.4090  ?   ?       ?      ? 
1 1 1  -17    5    1 o   66.740   2.7831   62.399   3.2472   71.082   4.5209 -8.682850 5.566175 
1 1 1  -17    5    2 o   27.489   3.1730   24.672   5.7797   30.306   2.6204 -5.634314 6.345977 
1 1 1  -17    5    3 o   89.635   3.3592   88.093   3.8774   91.178   5.4866 -3.084732 6.718424 
1 1 1  -17    5    4 f  101.029   3.8049   99.989   5.0136  102.070   5.7248 -2.081535 7.609822 
1 1 1  -17    5    5 o  106.351   4.3227  106.704   6.1734  105.997   6.0526 0.7070389 8.645476 
1 1 1  -17    5    6 o   22.282   3.7154   23.566   5.3845   20.998   5.1209 2.567736 7.430785 
1 1 1  -17    5    7 o   79.394   2.5483   78.753   3.3301   80.034   3.8582 -1.280434 5.096643 
1 1 1  -17    5    8 o  122.671   4.9105  123.160   6.9280  122.182   6.9609 0.9782104 9.820983 
1 1 1  -17    5    9 o   67.386   2.2870   65.111   2.2658   69.661   3.9734 -4.550270 4.574001 
1 1 1  -17    5   10 o   75.559   2.4268   75.129   2.5716   75.989   4.1162 -0.8599396 4.853537 
1 1 1  -17    5   11 o   53.525   1.9002   54.954   1.9617   52.095   3.2549 2.859558 3.800361 
1 1 1  -17    5   12 o   84.920   2.7377   85.628   2.9439   84.213   4.6166 1.415031 5.475390 
1 1 1  -17    5   13 o   39.651   1.8838   39.651   1.8838  ?   ?       ?      ? 
1 1 1  -17    5   14 o   26.409   2.2101   26.409   2.2101  ?   ?       ?      ? 
1 1 1  -17    5   15 o   60.235   2.3465   60.235   2.3465  ?   ?       ?      ? 
1 1 1  -17    5   16 o   30.595   2.1059   30.595   2.1059  ?   ?       ?      ? 
1 1 1  -17    5   17 o   82.057   3.0534   82.057   3.0534  ?   ?       ?      ? 
1 1 1  -17    5   18 o   47.153   2.2067   47.153   2.2067  ?   ?       ?      ? 
1 1 1  -17    5   19 o   60.401   2.7595   60.401   2.7595  ?   ?       ?      ? 
1 1 1  -17    5   20 o   17.370   3.8706   17.370   3.8706  ?   ?       ?      ? 
1 1 1  -17    5   21 o   21.956   2.9532   21.956   2.9532  ?   ?       ?      ? 
1 1 1  -17    5   22 o   10.935   4.2282   10.935   4.2282  ?   ?       ?      ? 
1 1 1  -17    5   23 o   11.224   4.5187   11.224   4.5187  ?   ?       ?      ? 
1 1 1  -17    5   24 f   24.469   3.0210   24.469   3.0210  ?   ?       ?      ? 
1 1 1  -17    5   25 o   9.9239   4.2398   9.9239   4.2398  ?   ?       ?      ? 
1 1 1  -17    6    1 o   57.147   2.1582   56.166   3.2544   58.129   2.8354 -1.963177 4.316341 
1 1 1  -17    6    2 o   80.815   3.2376   82.108   4.0518   79.521   5.0509 2.586609 6.475208 
1 1 1  -17    6    3 o   88.614   3.8352   87.221   5.1924   90.006   5.6457 -2.784790 7.670425 
1 1 1  -17    6    4 f   96.833   3.5360   94.958   4.1730   98.709   5.7096 -3.751190 7.072031 
1 1 1  -17    6    5 o   79.214   2.8947   79.131   4.0932   79.298   4.0942 -0.1663895 5.789360 
1 1 1  -17    6    6 o   92.398   3.6826   91.593   5.4369   93.202   4.9684 -1.609489 7.365151 
1 1 1  -17    6    7 o   39.916   2.5935   39.397   3.9718   40.436   3.3361 -1.038624 5.186922 
1 1 1  -17    6    8 o  118.215   4.5044  114.438   5.7129  121.993   6.9658 -7.555344 9.008859 
1 1 1  -17    6    9 o   22.172   2.4857   21.670   2.4634   22.673   4.3181 -1.003077 4.971356 
1 1 1  -17    6   10 o   26.246   1.9801   25.156   2.3100   27.336   3.2167 -2.180716 3.960197 
1 1 1  -17    6   11 o   24.019   2.0941   22.856   2.4640   25.181   3.3867 -2.324678 4.188201 
1 1 1  -17    6   12 o   69.834   2.3711   70.187   2.4827   69.480   4.0404 0.7071838 4.742248 
1 1 1  -17    6   13 o   31.346   1.9668   30.242   2.1101   32.451   3.3199 -2.208632 3.933681 
1 1 1  -17    6   14 o   31.320   2.1152   31.320   2.1152  ?   ?       ?      ? 
1 1 1  -17    6   15 o   9.1318   3.7551   9.1318   3.7551  ?   ?       ?      ? 
1 1 1  -17    6   16 o   47.366   2.0878   47.366   2.0878  ?   ?       ?      ? 
1 1 1  -17    6   17 o   67.305   2.5329   67.305   2.5329  ?   ?       ?      ? 
1 1 1  -17    6   18 o   33.572   2.5666   33.572   2.5666  ?   ?       ?      ? 
1 1 1  -17    6   19 o   38.511   2.4438   38.511   2.4438  ?   ?       ?      ? 
1 1 1  -17    6   20 o   25.129   3.4370   25.129   3.4370  ?   ?       ?      ? 
1 1 1  -17    6   21 o   21.463   3.5637   21.463   3.5637  ?   ?       ?      ? 
1 1 1  -17    6   22 o   29.268   2.4772   29.268   2.4772  ?   ?       ?      ? 
1 1 1  -17    6   23 o   36.265   3.7357   36.265   3.7357  ?   ?       ?      ? 
1 1 1  -17    6   24 f   18.699   3.9851   18.699   3.9851  ?   ?       ?      ? 
1 1 1  -17    6   25 o   10.135   4.3370   10.135   4.3370  ?   ?       ?      ? 
1 1 1  -17    7    1 o   71.890   3.1809   72.900   4.4415   70.880   4.5548 2.020073 6.361845 
1 1 1  -17    7    2 o   33.251   2.8802   32.835   3.5456   33.667   4.5400 -0.8316803 5.760485 
1 1 1  -17    7    3 o   28.285   3.1783   27.882   5.5863   28.689   3.0332 -0.8074780 6.356648 
1 1 1  -17    7    4 o   73.662   2.7261   70.992   3.4472   76.333   4.2241 -5.340813 5.452219 
1 1 1  -17    7    5 o  116.761   4.3201  117.198   5.7738  116.324   6.4277 0.8743896 8.640187 
1 1 1  -17    7    6 o   44.034   2.7334   43.008   4.1455   45.059   3.5637 -2.050640 5.466743 
1 1 1  -17    7    7 o   40.589   2.3223   36.430   3.3723   44.747   3.1937 -8.317047 4.644547 
1 1 1  -17    7    8 o   41.726   2.3524   42.900   3.4763   40.552   3.1703 2.348530 4.704875 
1 1 1  -17    7    9 o   52.999   1.8996   50.403   2.0818   55.596   3.1781 -5.192287 3.799236 
1 1 1  -17    7   10 o   69.159   2.3153   69.553   2.4145   68.765   3.9512 0.7885590 4.630549 
1 1 1  -17    7   11 o   46.523   1.7953   48.283   2.2290   44.763   2.8149 3.520226 3.590584 
1 1 1  -17    7   12 o   29.005   2.1730   30.360   2.1764   27.649   3.7617 2.710712 4.345903 
1 1 1  -17    7   13 o   23.550   2.5551   24.867   2.3744   22.233   4.5252 2.634487 5.110278 
1 1 1  -17    7   14 o   55.212   2.2931   55.212   2.2931  ?   ?       ?      ? 
1 1 1  -17    7   15 o   37.644   2.1952   37.644   2.1952  ?   ?       ?      ? 
1 1 1  -17    7   16 o   42.203   2.2172   42.203   2.2172  ?   ?       ?      ? 
1 1 1  -17    7   17 o   14.774   3.9797   14.774   3.9797  ?   ?       ?      ? 
1 1 1  -17    7   18 o   11.679   4.4097   11.679   4.4097  ?   ?       ?      ? 
1 1 1  -17    7   19 o   40.565   2.6771   40.565   2.6771  ?   ?       ?      ? 
1 1 1  -17    7   20 o   49.621   2.5100   49.621   2.5100  ?   ?       ?      ? 
1 1 1  -17    7   21 o   21.392   3.4291   21.392   3.4291  ?   ?       ?      ? 
1 1 1  -17    7   22 o   21.349   3.2503   21.349   3.2503  ?   ?       ?      ? 
1 1 1  -17    7   23 o   12.556   4.2306   12.556   4.2306  ?   ?       ?      ? 
1 1 1  -17    7   24 o   9.5400   4.1325   9.5400   4.1325  ?   ?       ?      ? 
1 1 1  -17    8    1 o   57.812   2.6384   59.085   3.1470   56.538   4.2356 2.547821 5.276729 
1 1 1  -17    8    2 o   37.269   2.5399   38.693   4.0903   35.844   3.0123 2.848862 5.079787 
1 1 1  -17    8    3 o   41.102   2.9491   37.139   4.5310   45.065   3.7762 -7.926189 5.898232 
1 1 1  -17    8    4 o   45.255   2.3923   44.528   3.2466   45.981   3.5145 -1.452938 4.784594 
1 1 1  -17    8    5 o   19.361   4.1404   20.328   6.1875   18.394   5.5032 1.933599 8.280750 
1 1 1  -17    8    6 o   44.880   2.2661   44.122   3.1002   45.639   3.3060 -1.516808 4.532195 
1 1 1  -17    8    7 o   19.084   3.9169   21.551   5.6690   16.618   5.4065 4.932604 7.833728 
1 1 1  -17    8    8 o   38.950   1.9183   37.835   2.1007   40.066   3.2103 -2.231121 3.836572 
1 1 1  -17    8    9 o   50.448   1.8954   46.821   2.0803   54.076   3.1690 -7.254379 3.790760 
1 1 1  -17    8   10 o   41.189   1.8983   41.347   2.0869   41.032   3.1715 0.3151245 3.796547 
1 1 1  -17    8   11 o   50.485   1.9265   50.544   2.1731   50.427   3.1818 0.1172943 3.853070 
1 1 1  -17    8   12 o   64.851   2.1996   65.952   2.4589   63.750   3.6478 2.201439 4.399143 
1 1 1  -17    8   13 o   72.136   2.4287   71.808   2.5196   72.465   4.1527 -0.6570129 4.857307 
1 1 1  -17    8   14 o   57.367   2.1794   57.367   2.1794  ?   ?       ?      ? 
1 1 1  -17    8   15 o   29.137   2.3298   29.137   2.3298  ?   ?       ?      ? 
1 1 1  -17    8   16 o   10.997   4.0091   10.997   4.0091  ?   ?       ?      ? 
1 1 1  -17    8   17 o   10.199   4.0669   10.199   4.0669  ?   ?       ?      ? 
1 1 1  -17    8   18 o   14.303   4.1008   14.303   4.1008  ?   ?       ?      ? 
1 1 1  -17    8   19 o   21.729   3.5167   21.729   3.5167  ?   ?       ?      ? 
1 1 1  -17    8   20 o   51.359   2.4901   51.359   2.4901  ?   ?       ?      ? 
1 1 1  -17    8   21 o   37.878   3.3771   37.878   3.3771  ?   ?       ?      ? 
1 1 1  -17    8   22 o   13.278   4.6023   13.278   4.6023  ?   ?       ?      ? 
1 1 1  -17    8   23 o   23.433   3.3082   23.433   3.3082  ?   ?       ?      ? 
1 1 1  -17    8   24 o   12.158   4.5649   12.158   4.5649  ?   ?       ?      ? 
1 1 1  -17    9    1 o   67.073   2.9809   64.263   4.8291   69.883   3.4963 -5.619583 5.961877 
1 1 1  -17    9    2 o   85.113   3.2190   82.906   5.3574   87.321   3.5701 -4.414520 6.437991 
1 1 1  -17    9    3 o   54.579   2.6027   53.432   3.4998   55.726   3.8533 -2.294743 5.205448 
1 1 1  -17    9    4 o   58.353   2.6591   57.734   3.9646   58.971   3.5448 -1.236988 5.318243 
1 1 1  -17    9    5 o   11.636   3.3928   12.719   5.1754   10.553   4.3885 2.165450 6.785583 
1 1 1  -17    9    6 o   44.632   2.4517   45.820   3.6496   43.445   3.2746 2.375057 4.903377 
1 1 1  -17    9    7 o   14.923   3.9813   17.601   6.0742   12.245   5.1485 5.356184 7.962607 
1 1 1  -17    9    8 o   37.376   2.0291   35.757   2.2580   38.995   3.3720 -3.238491 4.058197 
1 1 1  -17    9    9 o   24.625   2.4379   23.349   2.7199   25.902   4.0466 -2.553223 4.875749 
1 1 1  -17    9   10 o   10.672   2.9737   10.914   3.7841   10.430   4.5883 0.4838142 5.947456 
1 1 1  -17    9   11 o   44.874   1.8732   43.250   2.2289   46.498   3.0113 -3.248219 3.746453 
1 1 1  -17    9   12 o   28.510   2.2419   28.606   2.4394   28.413   3.7622 0.1930580 4.483817 
1 1 1  -17    9   13 o   13.501   3.3239   12.831   4.1014   14.171   5.2318 -1.339414 6.647768 
1 1 1  -17    9   14 o   14.457   3.3975   14.264   4.1947   14.649   5.3457 -0.3856926 6.794983 
1 1 1  -17    9   15 o   45.255   2.4191   45.255   2.4191  ?   ?       ?      ? 
1 1 1  -17    9   16 o   19.665   3.6553   19.665   3.6553  ?   ?       ?      ? 
1 1 1  -17    9   17 o   9.7538   4.0373   9.7538   4.0373  ?   ?       ?      ? 
1 1 1  -17    9   18 o   23.671   2.9649   23.671   2.9649  ?   ?       ?      ? 
1 1 1  -17    9   19 o   25.256   3.4755   25.256   3.4755  ?   ?       ?      ? 
1 1 1  -17    9   20 o   31.844   3.2276   31.844   3.2276  ?   ?       ?      ? 
1 1 1  -17    9   21 f   36.743   2.7475   36.743   2.7475  ?   ?       ?      ? 
1 1 1  -17    9   22 o   19.310   4.3945   19.310   4.3945  ?   ?       ?      ? 
1 1 1  -17    9   23 o   28.055   4.1126   28.055   4.1126  ?   ?       ?      ? 
1 1 1  -17   10    1 o   41.459   3.0520   43.880   4.2483   39.038   4.3830 4.842682 6.104017 
1 1 1  -17   10    2 o   17.343   4.2934   17.420   5.7843   17.267   6.3462 0.1530190 8.586776 
1 1 1  -17   10    3 o   52.406   2.7268   52.899   3.9986   51.914   3.7085 0.9855080 5.453563 
1 1 1  -17   10    4 o   23.247   3.6515   24.279   4.7354   22.215   5.5595 2.064287 7.302902 
1 1 1  -17   10    5 o   20.186   4.0952   16.346   6.2655   24.026   5.2751 -7.679914 8.190470 
1 1 1  -17   10    6 o   43.244   2.4369   43.898   3.2971   42.590   3.5894 1.308460 4.873872 
1 1 1  -17   10    7 o   26.695   3.5471   28.272   5.2009   25.118   4.8247 3.154470 7.094145 
1 1 1  -17   10    8 o   16.836   3.3288   16.813   3.6922   16.860   5.5400 -0.4698181E-01 6.657629 
1 1 1  -17   10    9 o   53.958   2.1172   53.379   2.3373   54.536   3.5309 -1.156925 4.234416 
1 1 1  -17   10   10 o   23.067   2.7800   23.836   3.0072   22.298   4.6767 1.538269 5.560085 
1 1 1  -17   10   11 o   35.084   2.0873   34.872   2.6266   35.297   3.2447 -0.4249840 4.174598 
1 1 1  -17   10   12 o   46.028   1.8697   45.966   2.1785   46.089   3.0393 -0.1235275 3.739397 
1 1 1  -17   10   13 o   12.082   3.3376   10.140   4.1103   14.024   5.2595 -3.884233 6.675130 
1 1 1  -17   10   14 o   39.715   2.0104   37.882   2.4128   41.548   3.2166 -3.666134 4.020900 
1 1 1  -17   10   15 o   17.688   3.5514   17.688   3.5514  ?   ?       ?      ? 
1 1 1  -17   10   16 o   34.159   2.5726   34.159   2.5726  ?   ?       ?      ? 
1 1 1  -17   10   17 o   15.766   4.2012   15.766   4.2012  ?   ?       ?      ? 
1 1 1  -17   10   18 o   38.276   2.3578   38.276   2.3578  ?   ?       ?      ? 
1 1 1  -17   10   19 o   22.658   4.0437   22.658   4.0437  ?   ?       ?      ? 
1 1 1  -17   10   20 o   12.484   4.7819   12.484   4.7819  ?   ?       ?      ? 
1 1 1  -17   10   21 o   23.450   4.2183   23.450   4.2183  ?   ?       ?      ? 
1 1 1  -17   10   22 f   13.132   4.8811   13.132   4.8811  ?   ?       ?      ? 
1 1 1  -17   11    1 o   47.081   2.9965   48.972   4.5232   45.191   3.9316 3.780434 5.993064 
1 1 1  -17   11    2 o   24.281   4.4123   26.905   6.2330   21.656   6.2468 5.248249 8.824506 
1 1 1  -17   11    3 o   34.211   2.8870   34.297   4.0866   34.125   4.0791 0.1714668 5.774035 
1 1 1  -17   11    4 o   16.176   4.0475   12.039   5.5266   20.312   5.9148 -8.272977 8.094959 
1 1 1  -17   11    5 o   78.152   3.1383   75.923   4.7686   80.380   4.0813 -4.457298 6.276670 
1 1 1  -17   11    6 o   51.524   2.8938   48.150   4.3445   54.899   3.8237 -6.749149 5.787555 
1 1 1  -17   11    7 o   34.221   2.6741   32.826   3.7949   35.616   3.7686 -2.790379 5.348265 
1 1 1  -17   11    8 o   24.435   2.8122   23.086   2.9755   25.784   4.7728 -2.697687 5.624346 
1 1 1  -17   11    9 o   41.733   2.0419   41.390   2.1758   42.077   3.4560 -0.6875153 4.083856 
1 1 1  -17   11   10 o   56.624   2.0667   56.508   2.3788   56.741   3.3802 -0.2335625 4.133331 
1 1 1  -17   11   11 o   20.254   2.9743   15.781   3.9620   24.727   4.4372 -8.945786 5.948650 
1 1 1  -17   11   12 o   34.957   2.1444   34.972   2.4089   34.941   3.5484 0.3087997E-01 4.288789 
1 1 1  -17   11   13 o   42.048   2.1620   42.280   2.4101   41.815   3.5901 0.4647217 4.324030 
1 1 1  -17   11   14 o   14.932   3.5782   15.437   4.6304   14.427   5.4566 1.009941 7.156447 
1 1 1  -17   11   15 o   33.515   2.6118   33.515   2.6118  ?   ?       ?      ? 
1 1 1  -17   11   16 o   12.847   4.6110   12.847   4.6110  ?   ?       ?      ? 
1 1 1  -17   11   17 o   34.191   2.6922   34.191   2.6922  ?   ?       ?      ? 
1 1 1  -17   11   18 o   16.099   4.4640   16.099   4.4640  ?   ?       ?      ? 
1 1 1  -17   11   19 o   12.796   4.8606   12.796   4.8606  ?   ?       ?      ? 
1 1 1  -17   11   20 o   10.564   4.5699   10.564   4.5699  ?   ?       ?      ? 
1 1 1  -17   11   21 o   29.750   3.5638   29.750   3.5638  ?   ?       ?      ? 
1 1 1  -17   12    1 o   27.497   4.9835   30.198   6.6245   24.796   7.4470 5.401623 9.966979 
1 1 1  -17   12    2 f   30.238   4.3711   24.485   5.7519   35.991   6.5834 -11.50603 8.742140 
1 1 1  -17   12    3 o   34.350   3.6287   29.637   6.1512   39.063   3.8513 -9.426233 7.257424 
1 1 1  -17   12    4 o   14.356   3.9338   17.125   5.8875   11.587   5.2189 5.537605 7.867659 
1 1 1  -17   12    5 o   44.951   2.9913   46.119   4.5674   43.783   3.8641 2.335903 5.982678 
1 1 1  -17   12    6 o   40.507   2.8503   39.153   4.4672   41.861   3.5412 -2.707569 5.700512 
1 1 1  -17   12    7 o   12.196   3.7046   11.156   4.9579   13.236   5.5060 -2.079853 7.409216 
1 1 1  -17   12    8 o   41.461   1.9278   43.751   2.3191   39.172   3.0802 4.579300 3.855628 
1 1 1  -17   12    9 o   46.687   2.1656   46.366   2.3361   47.009   3.6471 -0.6426773 4.331142 
1 1 1  -17   12   10 o   36.680   2.1305   35.909   2.4360   37.451   3.4961 -1.541851 4.261062 
1 1 1  -17   12   11 o   24.804   2.5605   22.802   2.9578   26.806   4.1804 -4.003878 5.120944 
1 1 1  -17   12   12 o   36.747   2.1352   38.760   2.4038   34.734   3.5296 4.025494 4.270343 
1 1 1  -17   12   13 o   49.330   2.0444   49.319   2.3858   49.342   3.3205 -0.2289963E-01 4.088721 
1 1 1  -17   12   14 o   28.382   2.5949   29.499   2.8360   27.266   4.3463 2.232574 5.189713 
1 1 1  -17   12   15 o   24.047   2.6582   26.159   3.2586   21.935   4.2008 4.223536 5.316470 
1 1 1  -17   12   16 o   26.100   3.1678   26.100   3.1678  ?   ?       ?      ? 
1 1 1  -17   12   17 o   25.213   3.5394   25.213   3.5394  ?   ?       ?      ? 
1 1 1  -17   12   18 o   9.0490   4.0603   9.0490   4.0603  ?   ?       ?      ? 
1 1 1  -17   12   19 o   13.778   5.0225   13.778   5.0225  ?   ?       ?      ? 
1 1 1  -17   12   20 o   12.925   5.0019   12.925   5.0019  ?   ?       ?      ? 
1 1 1  -17   13    1 o   12.067   3.9953   10.746   5.0045   13.388   6.2293 -2.641957 7.990597 
1 1 1  -17   13    2 o   17.879   5.0911   17.527   7.0714   18.230   7.3261 -0.7022209 10.18215 
1 1 1  -17   13    3 o   27.769   5.1960   24.613   7.3650   30.925   7.3315 -6.312107 10.39206 
1 1 1  -17   13    4 f   32.897   4.1876   34.487   4.4374   31.308   7.1030 3.178570 8.375188 
1 1 1  -17   13    5 o   51.065   3.8595   47.263   5.2833   54.867   5.6275 -7.603481 7.718943 
1 1 1  -17   13    6 o   28.210   3.6534   23.326   5.9729   33.093   4.2088 -9.766602 7.306788 
1 1 1  -17   13    7 o   28.361   3.8913   29.309   5.8828   27.412   5.0953 1.897757 7.782641 
1 1 1  -17   13    8 o   11.555   3.4305   10.752   4.3015   12.358   5.3451 -1.606308 6.860924 
1 1 1  -17   13    9 o   33.308   2.2596   32.052   2.6001   34.565   3.6964 -2.512493 4.519284 
1 1 1  -17   13   10 o   12.776   3.2917   13.868   4.6453   11.683   4.6649 2.185055 6.583349 
1 1 1  -17   13   11 o   51.000   2.1467   49.611   2.4856   52.388   3.5007 -2.776478 4.293390 
1 1 1  -17   13   12 f   12.084   3.4665   11.201   4.4915   12.967   5.2814 -1.766080 6.933029 
1 1 1  -17   13   13 o   35.584   2.3899   34.522   2.7366   36.645   3.9189 -2.123535 4.779852 
1 1 1  -17   13   14 o   40.507   2.3039   40.376   2.6523   40.639   3.7678 -0.2628212 4.607775 
1 1 1  -17   13   15 o   28.742   2.8614   30.801   2.9490   26.683   4.9046 4.117722 5.722871 
1 1 1  -17   13   16 o   10.027   4.3555   10.027   4.3555  ?   ?       ?      ? 
1 1 1  -17   13   17 o   12.173   4.5792   12.173   4.5792  ?   ?       ?      ? 
1 1 1  -17   13   18 o   20.126   4.5296   20.126   4.5296  ?   ?       ?      ? 
1 1 1  -17   13   19 o   13.946   5.0907   13.946   5.0907  ?   ?       ?      ? 
1 1 1  -17   14    1 o   17.123   5.0359   14.488   6.5720   19.757   7.6321 -5.269233 10.07177 
1 1 1  -17   14    2 o   27.825   5.3450   27.742   7.3296   27.908   7.7816 -0.1657734 10.69004 
1 1 1  -17   14    3 o   18.803   4.8225   17.484   5.9691   20.122   7.5760 -2.638454 9.644980 
1 1 1  -17   14    4 o   29.131   4.1815   23.814   7.5370   34.448   3.6237 -10.63305 8.362919 
1 1 1  -17   14    5 o   28.007   4.9565   25.857   7.2959   30.157   6.7109 -4.299786 9.912969 
1 1 1  -17   14    6 o   18.744   4.4609   21.478   6.1006   16.010   6.5102 5.468206 8.921864 
1 1 1  -17   14    7 o   14.444   4.0172   13.471   4.8611   15.417   6.3970 -1.946559 8.034414 
1 1 1  -17   14    8 o   23.634   3.8279   26.739   3.3566   20.529   6.8808 6.209949 7.655885 
1 1 1  -17   14    9 o   9.3161   2.9382   8.7491   3.9701   9.8831   4.3324 -1.134000 5.876375 
1 1 1  -17   14   10 o   36.178   3.4307   37.801   2.8155   34.555   6.2570 3.245964 6.861304 
1 1 1  -17   14   11 o   14.607   4.3144   12.482   5.3246   16.733   6.7901 -4.250996 8.628842 
1 1 1  -17   14   12 o   33.917   2.3274   33.511   2.6875   34.322   3.8005 -0.8110733 4.654739 
1 1 1  -17   14   13 o   17.168   3.7028   15.641   4.5844   18.694   5.8161 -3.053082 7.405653 
1 1 1  -17   14   14 o   21.152   3.4927   21.968   4.0068   20.336   5.7220 1.632349 6.985376 
1 1 1  -17   14   15 o   19.348   3.4035   23.814   3.5999   14.881   5.7772 8.932861 6.807039 
1 1 1  -17   14   16 o   25.140   3.5901   25.140   3.5901  ?   ?       ?      ? 
1 1 1  -17   14   17 o   30.293   3.3533   30.293   3.3533  ?   ?       ?      ? 
1 1 1  -17   15    1 o   14.690   4.4515   17.248   7.2265   12.132   5.2003 5.116197 8.903074 
1 1 1  -17   15    2 o   22.798   5.1213   19.096   6.5140   26.500   7.9043 -7.403625 10.24257 
1 1 1  -17   15    3 o   16.028   4.6482   15.989   6.1561   16.067   6.9660 -0.7757664E-01 9.296365 
1 1 1  -17   15    4 o   35.540   5.1268   34.827   6.9025   36.254   7.5824 -1.426819 10.25367 
1 1 1  -17   15    5 o   17.260   4.7925   21.004   7.4450   13.516   6.0370 7.487618 9.584996 
1 1 1  -17   15    6 o   14.033   4.2866   14.280   6.0330   13.786   6.0912 0.4934664 8.573190 
1 1 1  -17   15    7 o   19.543   4.1149   19.662   4.5369   19.423   6.8663 0.2384720 8.229802 
1 1 1  -17   15    8 o   26.272   3.8079   27.129   3.6090   25.416   6.7064 1.712772 7.615822 
1 1 1  -17   15    9 o   14.000   4.0352   12.576   4.6540   15.425   6.5933 -2.849733 8.070385 
1 1 1  -17   15   10 f   35.092   3.7556   37.399   3.9911   32.785   6.3632 4.613842 7.511233 
1 1 1  -17   15   11 o   27.517   4.0160   32.101   3.1525   22.933   7.3874 9.167908 8.031961 
1 1 1  -17   15   12 o   23.001   4.2152   23.848   4.3616   22.154   7.2144 1.693766 8.430335 
1 1 1  -17   15   13 o   24.355   3.2275   25.238   3.3514   23.472   5.5169 1.765656 6.455029 
1 1 1  -17   15   14 o   10.574   3.3451   8.5776   3.9719   12.571   5.3836 -3.992992 6.690244 
1 1 1  -17   15   15 o   20.165   3.5781   23.964   3.9898   16.366   5.9408 7.597601 7.156194 
1 1 1  -17   16    1 o   15.206   4.5522   17.335   7.2609   13.077   5.4927 4.257570 9.104397 
1 1 1  -17   16    2 o   16.716   4.7557   16.396   6.1316   17.036   7.2712 -0.6398277 9.511430 
1 1 1  -17   16    3 o   23.961   3.9979   23.222   6.4194   24.700   4.7668 -1.477993 7.995710 
1 1 1  -17   16    4 o   18.868   5.2179   17.882   7.2831   19.855   7.4741 -1.972662 10.43582 
1 1 1  -17   16    5 o   15.411   4.6398   13.416   6.2376   17.406   6.8705 -3.990429 9.279607 
1 1 1  -17   16    6 o   16.128   4.5613   16.416   6.3280   15.840   6.5711 0.5763474 9.122615 
1 1 1  -17   16    7 o   12.483   3.4591   11.938   4.6049   13.028   5.1631 -1.089776 6.918282 
1 1 1  -17   16    8 o   12.782   3.8320   12.058   4.7435   13.507   6.0196 -1.449165 7.663968 
1 1 1  -17   16    9 o   17.105   4.4248   12.396   4.9268   21.814   7.3512 -9.417639 8.849535 
1 1 1  -17   16   10 o   12.625   3.7085   12.926   4.6419   12.324   5.7849 0.6019630 7.416973 
1 1 1  -17   16   11 o   22.699   4.0934   25.333   3.8850   20.065   7.2064 5.267630 8.186888 
1 1 1  -17   16   12 o   21.988   3.2402   24.072   3.8530   19.905   5.2105 4.167299 6.480324 
1 1 1  -17   16   13 o   23.267   3.4049   29.735   3.3400   16.799   5.9344 12.93626 6.809730 
1 1 1  -17   17    4 o   17.200   4.9846   17.856   7.3056   16.545   6.7833 1.311378 9.969190 
1 1 1  -17   17    5 o   14.814   4.6130   14.110   6.4452   15.518   6.6015 -1.408334 9.226043 
1 1 1  -17   17    6 o   14.575   3.9415   14.742   4.6972   14.408   6.3307 0.3334894 7.883008 
1 1 1  -17   17    7 o   13.562   3.9244   12.779   4.6866   14.345   6.2961 -1.565278 7.848874 
1 1 1  -16  -30    1 o   11.558   5.0536  ?   ?    11.558   5.0536      ?      ? 
1 1 1  -16  -30    2 o   12.851   5.3480  ?   ?    12.851   5.3480      ?      ? 
1 1 1  -16  -30    3 o   14.159   5.6631  ?   ?    14.159   5.6631      ?      ? 
1 1 1  -16  -29    1 o   23.256   4.5853  ?   ?    23.256   4.5853      ?      ? 
1 1 1  -16  -29    2 o   17.991   5.2552  ?   ?    17.991   5.2552      ?      ? 
1 1 1  -16  -29    3 o   14.553   5.2904  ?   ?    14.553   5.2904      ?      ? 
1 1 1  -16  -29    4 o   15.319   5.2915  ?   ?    15.319   5.2915      ?      ? 
1 1 1  -16  -29    5 f   12.183   4.9751  ?   ?    12.183   4.9751      ?      ? 
1 1 1  -16  -28    1 o   12.325   4.9714  ?   ?    12.325   4.9714      ?      ? 
1 1 1  -16  -28    2 o   35.115   3.1950  ?   ?    35.115   3.1950      ?      ? 
1 1 1  -16  -28    3 o   17.202   5.1066  ?   ?    17.202   5.1066      ?      ? 
1 1 1  -16  -28    4 o   13.737   5.0687  ?   ?    13.737   5.0687      ?      ? 
1 1 1  -16  -28    5 o   11.042   4.6957  ?   ?    11.042   4.6957      ?      ? 
1 1 1  -16  -28    6 o   13.379   5.0498  ?   ?    13.379   5.0498      ?      ? 
1 1 1  -16  -28    7 o   16.017   5.5777  ?   ?    16.017   5.5777      ?      ? 
1 1 1  -16  -27    1 o   14.947   5.1554  ?   ?    14.947   5.1554      ?      ? 
1 1 1  -16  -27    2 o   19.881   4.8167  ?   ?    19.881   4.8167      ?      ? 
1 1 1  -16  -27    3 o   24.565   3.3831  ?   ?    24.565   3.3831      ?      ? 
1 1 1  -16  -27    4 o   38.620   2.9264  ?   ?    38.620   2.9264      ?      ? 
1 1 1  -16  -27    5 o   28.434   3.5122  ?   ?    28.434   3.5122      ?      ? 
1 1 1  -16  -27    6 o   12.687   4.8306  ?   ?    12.687   4.8306      ?      ? 
1 1 1  -16  -27    7 o   14.550   5.2996  ?   ?    14.550   5.2996      ?      ? 
1 1 1  -16  -27    8 o   12.876   3.9501   13.821   6.0712   11.931   5.0551 1.889882 7.900175 
1 1 1  -16  -27    9 o   14.285   4.0697   15.137   6.3286   13.433   5.1184 1.703788 8.139344 
1 1 1  -16  -26    1 o   16.064   4.8808  ?   ?    16.064   4.8808      ?      ? 
1 1 1  -16  -26    2 o   30.744   2.8565  ?   ?    30.744   2.8565      ?      ? 
1 1 1  -16  -26    3 o   52.828   2.7819  ?   ?    52.828   2.7819      ?      ? 
1 1 1  -16  -26    4 o   34.159   3.0935  ?   ?    34.159   3.0935      ?      ? 
1 1 1  -16  -26    5 o   15.376   4.8707  ?   ?    15.376   4.8707      ?      ? 
1 1 1  -16  -26    6 o   17.638   4.8757  ?   ?    17.638   4.8757      ?      ? 
1 1 1  -16  -26    7 o   26.967   3.4041  ?   ?    26.967   3.4041      ?      ? 
1 1 1  -16  -26    8 o   22.142   4.4093   22.965   6.7486   21.320   5.6766 1.645330 8.818552 
1 1 1  -16  -26    9 o   15.871   4.0150   16.415   6.4723   15.328   4.7528 1.087336 8.029947 
1 1 1  -16  -26   10 o   17.041   4.0943   19.599   6.7298   14.483   4.6651 5.116653 8.188600 
1 1 1  -16  -26   11 o   18.305   3.9069   17.957   6.6149   18.653   4.1593 -0.6960697 7.813845 
1 1 1  -16  -25    1 o   23.484   3.6485  ?   ?    23.484   3.6485      ?      ? 
1 1 1  -16  -25    2 o   14.962   4.7889  ?   ?    14.962   4.7889      ?      ? 
1 1 1  -16  -25    3 o   23.280   3.4897  ?   ?    23.280   3.4897      ?      ? 
1 1 1  -16  -25    4 o   18.949   4.3033  ?   ?    18.949   4.3033      ?      ? 
1 1 1  -16  -25    5 o   10.804   4.3991  ?   ?    10.804   4.3991      ?      ? 
1 1 1  -16  -25    6 o   12.477   4.6403  ?   ?    12.477   4.6403      ?      ? 
1 1 1  -16  -25    7 o   19.976   4.3831  ?   ?    19.976   4.3831      ?      ? 
1 1 1  -16  -25    8 o   19.775   4.0323   24.873   6.4238   14.677   4.8757 10.19551 8.064625 
1 1 1  -16  -25    9 o   24.497   3.7431   25.518   6.3922   23.477   3.8966 2.040968 7.486254 
1 1 1  -16  -25   10 o   11.925   3.6193   16.095   6.3014   7.7556   3.5623 8.338896 7.238644 
1 1 1  -16  -25   11 o   14.053   3.9153   17.112   6.3997   10.994   4.5124 6.118315 7.830541 
1 1 1  -16  -25   12 o   13.623   3.8711   16.645   6.2936   10.600   4.5092 6.045081 7.742264 
1 1 1  -16  -24    1 o   12.868   4.6110  ?   ?    12.868   4.6110      ?      ? 
1 1 1  -16  -24    2 o   39.946   2.4639  ?   ?    39.946   2.4639      ?      ? 
1 1 1  -16  -24    3 o   34.005   2.5948  ?   ?    34.005   2.5948      ?      ? 
1 1 1  -16  -24    4 o   41.645   2.7159  ?   ?    41.645   2.7159      ?      ? 
1 1 1  -16  -24    5 o   31.475   2.9167  ?   ?    31.475   2.9167      ?      ? 
1 1 1  -16  -24    6 o   48.077   2.3460  ?   ?    48.077   2.3460      ?      ? 
1 1 1  -16  -24    7 o   22.514   3.4410  ?   ?    22.514   3.4410      ?      ? 
1 1 1  -16  -24    8 o   17.255   3.5641   19.502   5.3616   15.008   4.6974 4.493673 7.128278 
1 1 1  -16  -24    9 o   16.522   4.0899   22.258   6.4895   10.786   4.9796 11.47156 8.179875 
1 1 1  -16  -24   10 o   11.183   3.3757   10.714   5.0501   11.652   4.4807 -0.9376993 6.751341 
1 1 1  -16  -24   11 o   12.706   3.7124   14.469   5.9444   10.943   4.4487 3.525577 7.424710 
1 1 1  -16  -24   12 o   18.454   4.1529   24.935   6.9027   11.972   4.6195 12.96335 8.305841 
1 1 1  -16  -24   13 o   12.384   3.7121   14.888   6.0290   9.8798   4.3325 5.008207 7.424221 
1 1 1  -16  -23    1 o   33.537   2.4984  ?   ?    33.537   2.4984      ?      ? 
1 1 1  -16  -23    2 o   15.234   4.5142  ?   ?    15.234   4.5142      ?      ? 
1 1 1  -16  -23    3 o   14.914   4.6201  ?   ?    14.914   4.6201      ?      ? 
1 1 1  -16  -23    4 o   14.200   4.5553  ?   ?    14.200   4.5553      ?      ? 
1 1 1  -16  -23    5 o   14.502   4.5850  ?   ?    14.502   4.5850      ?      ? 
1 1 1  -16  -23    6 o   23.016   3.1802  ?   ?    23.016   3.1802      ?      ? 
1 1 1  -16  -23    7 o   29.986   2.6441  ?   ?    29.986   2.6441      ?      ? 
1 1 1  -16  -23    8 f   29.413   3.3030  ?   ?    29.413   3.3030      ?      ? 
1 1 1  -16  -23    9 o   18.600   3.3024   18.984   5.1205   18.216   4.1717 0.7676125 6.604753 
1 1 1  -16  -23   10 o   15.398   3.6075   13.952   5.7714   16.845   4.3299 -2.893272 7.215061 
1 1 1  -16  -23   11 o   27.681   2.8932   29.837   4.8632   25.525   3.1356 4.312086 5.786371 
1 1 1  -16  -23   12 o   24.850   3.6880   26.336   6.4875   23.364   3.5095 2.971949 7.375917 
1 1 1  -16  -23   13 o   33.866   2.6985   34.607   4.5877   33.125   2.8427 1.481655 5.397048 
1 1 1  -16  -23   14 o   18.699   3.8967   20.675   6.2300   16.723   4.6825 3.951714 7.793498 
1 1 1  -16  -23   15 o   13.052   3.5207   12.005   5.6166   14.098   4.2466 -2.092587 7.041303 
1 1 1  -16  -22    1 o   23.745   3.3153  ?   ?    23.745   3.3153      ?      ? 
1 1 1  -16  -22    2 o   12.263   4.4470  ?   ?    12.263   4.4470      ?      ? 
1 1 1  -16  -22    3 o   11.521   4.2972  ?   ?    11.521   4.2972      ?      ? 
1 1 1  -16  -22    4 o   19.387   4.5599  ?   ?    19.387   4.5599      ?      ? 
1 1 1  -16  -22    5 o   55.961   2.3995  ?   ?    55.961   2.3995      ?      ? 
1 1 1  -16  -22    6 o   34.806   2.4424  ?   ?    34.806   2.4424      ?      ? 
1 1 1  -16  -22    7 o   32.286   2.4736  ?   ?    32.286   2.4736      ?      ? 
1 1 1  -16  -22    8 o   43.281   2.2805  ?   ?    43.281   2.2805      ?      ? 
1 1 1  -16  -22    9 o   27.744   2.2821   29.969   3.4971   25.520   2.9329 4.449081 4.564147 
1 1 1  -16  -22   10 o   18.204   3.6678   20.525   5.9299   15.882   4.3182 4.643234 7.335589 
1 1 1  -16  -22   11 o   27.736   3.3459   27.289   6.0264   28.184   2.9091 -0.8948536 6.691830 
1 1 1  -16  -22   12 o   51.575   2.6760   52.247   4.5800   50.902   2.7692 1.344585 5.352072 
1 1 1  -16  -22   13 o   25.780   3.0887   24.482   5.4286   27.078   2.9481 -2.595814 6.177405 
1 1 1  -16  -22   14 o   21.907   3.7858   24.869   6.5815   18.945   3.7434 5.924404 7.571578 
1 1 1  -16  -22   15 o   12.481   3.5241   13.683   5.6478   11.278   4.2167 2.405745 7.048253 
1 1 1  -16  -22   16 o   11.913   3.6823   11.374   5.1445   12.451   5.2699 -1.076995 7.364631 
1 1 1  -16  -21    1 o   90.515   3.2717  ?   ?    90.515   3.2717      ?      ? 
1 1 1  -16  -21    2 o   71.419   2.5015  ?   ?    71.419   2.5015      ?      ? 
1 1 1  -16  -21    3 o  107.871   3.5713  ?   ?   107.871   3.5713      ?      ? 
1 1 1  -16  -21    4 o   23.318   3.0152  ?   ?    23.318   3.0152      ?      ? 
1 1 1  -16  -21    5 o   92.798   3.2858  ?   ?    92.798   3.2858      ?      ? 
1 1 1  -16  -21    6 o   71.300   2.7750  ?   ?    71.300   2.7750      ?      ? 
1 1 1  -16  -21    7 o   53.899   2.3332  ?   ?    53.899   2.3332      ?      ? 
1 1 1  -16  -21    8 o   31.856   2.3691  ?   ?    31.856   2.3691      ?      ? 
1 1 1  -16  -21    9 o   14.838   3.0172   11.656   4.7491   18.021   3.7231 -6.364419 6.034467 
1 1 1  -16  -21   10 o   29.222   2.2151   30.638   3.5788   27.806   2.6113 2.831612 4.430198 
1 1 1  -16  -21   11 o   14.081   3.3498   12.544   5.3121   15.619   4.0825 -3.075009 6.699611 
1 1 1  -16  -21   12 o   45.855   2.3667   48.327   3.8502   43.384   2.7534 4.943325 4.733405 
1 1 1  -16  -21   13 o   13.461   3.4805   17.607   5.7658   9.3152   3.9001 8.291798 6.960995 
1 1 1  -16  -21   14 o   33.626   2.7394   38.023   4.7950   29.228   2.6507 8.795147 5.478855 
1 1 1  -16  -21   15 o   15.820   3.6780   16.097   5.7512   15.543   4.5865 0.5541134 7.356086 
1 1 1  -16  -21   16 o   22.377   3.5441   21.824   6.5712   22.929   2.6573 -1.105253 7.088135 
1 1 1  -16  -21   17 o   12.183   3.4397   13.694   5.5866   10.672   4.0145 3.022671 6.879369 
1 1 1  -16  -20    1 o   35.064   2.3328  ?   ?    35.064   2.3328      ?      ? 
1 1 1  -16  -20    2 o   93.417   3.4200  ?   ?    93.417   3.4200      ?      ? 
1 1 1  -16  -20    3 o   89.918   3.0750  ?   ?    89.918   3.0750      ?      ? 
1 1 1  -16  -20    4 o   92.025   3.1273  ?   ?    92.025   3.1273      ?      ? 
1 1 1  -16  -20    5 o   53.195   2.6199  ?   ?    53.195   2.6199      ?      ? 
1 1 1  -16  -20    6 o   36.460   2.2640  ?   ?    36.460   2.2640      ?      ? 
1 1 1  -16  -20    7 o   47.889   2.2323  ?   ?    47.889   2.2323      ?      ? 
1 1 1  -16  -20    8 o   11.360   4.0243  ?   ?    11.360   4.0243      ?      ? 
1 1 1  -16  -20    9 o   28.136   2.2818  ?   ?    28.136   2.2818      ?      ? 
1 1 1  -16  -20   10 o   54.938   2.1013   56.137   3.4258   53.738   2.4343 2.398994 4.202586 
1 1 1  -16  -20   11 o   23.407   2.4343   24.851   3.9698   21.964   2.8184 2.887163 4.868550 
1 1 1  -16  -20   12 o   13.623   3.6064   15.515   5.9339   11.730   4.1003 3.785041 7.212780 
1 1 1  -16  -20   13 o   17.684   3.5690   20.743   6.0149   14.626   3.8435 6.116084 7.138037 
1 1 1  -16  -20   14 o   13.930   3.6172   16.516   6.1007   11.344   3.8884 5.172379 7.234477 
1 1 1  -16  -20   15 o   11.682   3.3155   13.319   5.3223   10.045   3.9551 3.274825 6.631001 
1 1 1  -16  -20   16 o   12.872   3.4943   14.215   5.9093   11.529   3.7311 2.685985 6.988656 
1 1 1  -16  -20   17 o   19.607   3.6114   23.632   6.2063   15.583   3.6946 8.048568 7.222732 
1 1 1  -16  -20   18 o   21.752   3.3283   19.281   6.0591   24.223   2.7564 -4.942289 6.656615 
1 1 1  -16  -19    1 o   32.937   2.4307  ?   ?    32.937   2.4307      ?      ? 
1 1 1  -16  -19    2 o   38.579   2.3557  ?   ?    38.579   2.3557      ?      ? 
1 1 1  -16  -19    3 o  105.718   3.4673  ?   ?   105.718   3.4673      ?      ? 
1 1 1  -16  -19    4 o  108.327   3.6385  ?   ?   108.327   3.6385      ?      ? 
1 1 1  -16  -19    5 o   15.139   4.8859  ?   ?    15.139   4.8859      ?      ? 
1 1 1  -16  -19    6 f   81.000   2.8963  ?   ?    81.000   2.8963      ?      ? 
1 1 1  -16  -19    7 o   75.401   2.7216  ?   ?    75.401   2.7216      ?      ? 
1 1 1  -16  -19    8 o   62.815   2.2868  ?   ?    62.815   2.2868      ?      ? 
1 1 1  -16  -19    9 o   31.860   2.1547  ?   ?    31.860   2.1547      ?      ? 
1 1 1  -16  -19   10 o   24.186   2.3716  ?   ?    24.186   2.3716      ?      ? 
1 1 1  -16  -19   11 o   34.552   1.8117   38.335   2.8536   30.768   2.2330 7.566813 3.623429 
1 1 1  -16  -19   12 o   15.304   3.2064   14.297   5.2243   16.310   3.7188 -2.012983 6.412724 
1 1 1  -16  -19   13 o   26.211   2.2806   29.190   3.8610   23.232   2.4282 5.957989 4.561127 
1 1 1  -16  -19   14 o   16.790   3.1415   18.447   5.2163   15.133   3.5022 3.313843 6.282945 
1 1 1  -16  -19   15 o   18.072   3.1083   20.085   5.1710   16.059   3.4508 4.025537 6.216632 
1 1 1  -16  -19   16 o   20.073   2.9784   20.709   5.1528   19.436   2.9884 1.273232 5.956708 
1 1 1  -16  -19   17 o   13.952   3.4361   15.415   5.8619   12.489   3.5870 2.925686 6.872264 
1 1 1  -16  -19   18 o   12.227   3.7374   13.797   5.8257   10.657   4.6833 3.140168 7.474748 
1 1 1  -16  -19   19 o   15.726   3.4960   19.977   5.8400   11.476   3.8447 8.501245 6.991988 
1 1 1  -16  -18    1 o   38.769   2.0931  ?   ?    38.769   2.0931      ?      ? 
1 1 1  -16  -18    2 o   72.248   2.5238  ?   ?    72.248   2.5238      ?      ? 
1 1 1  -16  -18    3 o   88.226   2.8872  ?   ?    88.226   2.8872      ?      ? 
1 1 1  -16  -18    4 o   54.139   2.4395  ?   ?    54.139   2.4395      ?      ? 
1 1 1  -16  -18    5 o   97.884   3.2973  ?   ?    97.884   3.2973      ?      ? 
1 1 1  -16  -18    6 o   75.587   2.4434  ?   ?    75.587   2.4434      ?      ? 
1 1 1  -16  -18    7 o   30.743   1.9442  ?   ?    30.743   1.9442      ?      ? 
1 1 1  -16  -18    8 o   42.755   2.0739  ?   ?    42.755   2.0739      ?      ? 
1 1 1  -16  -18    9 o   69.233   2.2316  ?   ?    69.233   2.2316      ?      ? 
1 1 1  -16  -18   10 o   57.334   2.0450  ?   ?    57.334   2.0450      ?      ? 
1 1 1  -16  -18   11 o   71.807   2.0052   73.146   3.2183   70.468   2.3928 2.677689 4.010406 
1 1 1  -16  -18   12 o   49.312   1.6479   52.360   2.1777   46.265   2.4738 6.095329 3.295804 
1 1 1  -16  -18   13 o   18.187   3.3845   23.051   5.5713   13.323   3.8445 9.727715 6.768971 
1 1 1  -16  -18   14 o   23.780   2.6102   24.840   4.4638   22.720   2.7069 2.119514 5.220407 
1 1 1  -16  -18   15 o   12.092   3.1555   14.101   5.1023   10.084   3.7144 4.016198 6.311089 
1 1 1  -16  -18   16 f   15.926   2.9448   16.048   5.1116   15.804   2.9256 0.2445107 5.889646 
1 1 1  -16  -18   17 o   26.810   2.5185   29.462   4.3869   24.158   2.4753 5.304653 5.037007 
1 1 1  -16  -18   18 o   18.382   3.4377   21.009   5.8900   15.755   3.5465 5.253702 6.875312 
1 1 1  -16  -18   19 o   19.797   3.4006   24.129   5.9252   15.465   3.3390 8.663873 6.801206 
1 1 1  -16  -18   20 o   20.511   3.1505   26.389   4.8538   14.633   4.0178 11.75577 6.300972 
1 1 1  -16  -17    1 o   54.005   1.6378   54.580   2.6903   53.430   1.8686 1.150040 3.275557 
1 1 1  -16  -17    2 o   16.530   3.3947  ?   ?    16.530   3.3947      ?      ? 
1 1 1  -16  -17    3 o   47.939   1.9129  ?   ?    47.939   1.9129      ?      ? 
1 1 1  -16  -17    4 o   60.088   2.1416  ?   ?    60.088   2.1416      ?      ? 
1 1 1  -16  -17    5 o   90.742   3.0862  ?   ?    90.742   3.0862      ?      ? 
1 1 1  -16  -17    6 o   88.874   2.6126  ?   ?    88.874   2.6126      ?      ? 
1 1 1  -16  -17    7 o   73.806   2.3822  ?   ?    73.806   2.3822      ?      ? 
1 1 1  -16  -17    8 o   55.577   2.0181  ?   ?    55.577   2.0181      ?      ? 
1 1 1  -16  -17    9 o   82.226   3.1197  ?   ?    82.226   3.1197      ?      ? 
1 1 1  -16  -17   10 o   68.843   2.5093  ?   ?    68.843   2.5093      ?      ? 
1 1 1  -16  -17   11 o   9.8157   3.3273  ?   ?    9.8157   3.3273      ?      ? 
1 1 1  -16  -17   12 o   16.510   2.1660   15.583   3.6354   17.436   2.3559 -1.853106 4.332051 
1 1 1  -16  -17   13 o   24.525   2.7800   24.205   4.7786   24.844   2.8422 -0.6392479 5.559982 
1 1 1  -16  -17   14 o   29.910   2.0378   33.085   3.5123   26.735   2.0673 6.349861 4.075532 
1 1 1  -16  -17   15 o   29.743   1.9607   33.854   3.1746   25.632   2.3020 8.222248 3.921373 
1 1 1  -16  -17   16 o   26.089   2.1195   27.612   3.4714   24.565   2.4327 3.046646 4.238940 
1 1 1  -16  -17   17 o   13.934   2.9581   13.728   4.9275   14.140   3.2744 -0.4121771 5.916257 
1 1 1  -16  -17   18 o   12.033   3.0531   13.203   4.9697   10.863   3.5479 2.340526 6.106180 
1 1 1  -16  -17   19 o   35.464   2.4630   44.072   4.2478   26.855   2.4945 17.21694 4.926071 
1 1 1  -16  -17   20 o   20.230   3.6892   26.762   5.2367   13.698   5.1977 13.06417 7.378308 
1 1 1  -16  -17   21 o   15.826   6.0248   15.826   6.0248  ?   ?       ?      ? 
1 1 1  -16  -16    1 o   47.816   1.5967   46.907   2.6882   48.725   1.7238 -1.818058 3.193373 
1 1 1  -16  -16    2 o   31.258   1.8627  ?   ?    31.258   1.8627      ?      ? 
1 1 1  -16  -16    3 o   63.637   2.1348  ?   ?    63.637   2.1348      ?      ? 
1 1 1  -16  -16    4 o   99.469   3.1917  ?   ?    99.469   3.1917      ?      ? 
1 1 1  -16  -16    5 o  131.007   4.4637  ?   ?   131.007   4.4637      ?      ? 
1 1 1  -16  -16    6 o   60.400   2.3194  ?   ?    60.400   2.3194      ?      ? 
1 1 1  -16  -16    7 o   99.880   2.8180  ?   ?    99.880   2.8180      ?      ? 
1 1 1  -16  -16    8 o   35.646   1.7235  ?   ?    35.646   1.7235      ?      ? 
1 1 1  -16  -16    9 o   21.035   2.1880  ?   ?    21.035   2.1880      ?      ? 
1 1 1  -16  -16   10 o   29.786   1.6908  ?   ?    29.786   1.6908      ?      ? 
1 1 1  -16  -16   11 o   61.149   1.9991  ?   ?    61.149   1.9991      ?      ? 
1 1 1  -16  -16   12 o   35.499   1.5775  ?   ?    35.499   1.5775      ?      ? 
1 1 1  -16  -16   13 o   23.264   1.4220   24.375   2.1326   22.153   1.8815 2.222195 2.843945 
1 1 1  -16  -16   14 o   52.930   2.2532   57.749   3.9305   48.110   2.2043 9.639542 4.506436 
1 1 1  -16  -16   15 o   53.309   2.1205   57.432   3.4349   49.186   2.4873 8.246056 4.240929 
1 1 1  -16  -16   16 o   36.358   2.0097   39.902   2.9182   32.814   2.7640 7.088596 4.019413 
1 1 1  -16  -16   17 o   26.302   1.9490   30.612   3.3086   21.993   2.0611 8.619032 3.898069 
1 1 1  -16  -16   18 o   25.200   2.4797   29.634   3.0545   20.766   3.9071 8.867920 4.959381 
1 1 1  -16  -16   19 o   12.531   3.3671   13.928   4.8215   11.135   4.7015 2.793545 6.734266 
1 1 1  -16  -16   20 o   12.588   3.4695   13.830   4.9319   11.346   4.8813 2.484220 6.939060 
1 1 1  -16  -16   21 o   14.086   3.1723   19.679   4.8820   8.4922   4.0520 11.18679 6.344505 
1 1 1  -16  -15    1 o   68.947   2.0857   68.947   2.9685   68.946   2.9306 0.7629395E-04 4.171365 
1 1 1  -16  -15    2 o  103.975   2.8621  102.683   3.8283  105.267   4.2557 -2.583542 5.724246 
1 1 1  -16  -15    3 o   98.063   3.0630  ?   ?    98.063   3.0630      ?      ? 
1 1 1  -16  -15    4 o  130.266   3.9514  ?   ?   130.266   3.9514      ?      ? 
1 1 1  -16  -15    5 o  104.615   3.2529  ?   ?   104.615   3.2529      ?      ? 
1 1 1  -16  -15    6 f   51.789   1.8837  ?   ?    51.789   1.8837      ?      ? 
1 1 1  -16  -15    7 o   74.120   2.6297  ?   ?    74.120   2.6297      ?      ? 
1 1 1  -16  -15    8 o   81.022   2.8029  ?   ?    81.022   2.8029      ?      ? 
1 1 1  -16  -15    9 f   80.040   2.5885  ?   ?    80.040   2.5885      ?      ? 
1 1 1  -16  -15   10 o   39.783   1.5391  ?   ?    39.783   1.5391      ?      ? 
1 1 1  -16  -15   11 o   21.246   1.7572  ?   ?    21.246   1.7572      ?      ? 
1 1 1  -16  -15   12 o   45.441   1.8108  ?   ?    45.441   1.8108      ?      ? 
1 1 1  -16  -15   13 o   20.384   1.4067   21.941   2.0488   18.828   1.9281 3.112722 2.813407 
1 1 1  -16  -15   14 o   29.057   1.9071   30.906   3.4134   27.208   1.7021 3.698799 3.814240 
1 1 1  -16  -15   15 o   20.992   2.0789   22.987   3.3031   18.998   2.5251 3.988802 4.157723 
1 1 1  -16  -15   16 o   11.686   2.6113   14.324   4.2910   9.0491   2.9771 5.274550 5.222616 
1 1 1  -16  -15   17 o   11.349   2.7348   12.929   4.3572   9.7688   3.3064 3.160155 5.469681 
1 1 1  -16  -15   18 o   39.016   2.2349   38.373   2.8092   39.659   3.4767 -1.286343 4.469770 
1 1 1  -16  -15   19 o   19.656   2.4159   21.194   4.3466   18.119   2.1105 3.075169 4.831892 
1 1 1  -16  -15   20 o   19.957   2.5967   30.254   2.9628   9.6599   4.2653 20.59453 5.193347 
1 1 1  -16  -15   21 o   13.492   3.1340   18.353   4.8518   8.6316   3.9685 9.721635 6.268076 
1 1 1  -16  -15   22 o   18.668   3.5600   20.000   5.0222   17.336   5.0469 2.663282 7.119905 
1 1 1  -16  -14    1 o   58.107   1.9081   51.993   3.2751   64.222   1.9590 -12.22965 3.816237 
1 1 1  -16  -14    2 o   53.444   1.5503   56.623   2.3899   50.264   1.9753 6.358620 3.100586 
1 1 1  -16  -14    3 o   32.186   1.6557  ?   ?    32.186   1.6557      ?      ? 
1 1 1  -16  -14    4 o   27.799   1.7368  ?   ?    27.799   1.7368      ?      ? 
1 1 1  -16  -14    5 o   71.637   2.0946  ?   ?    71.637   2.0946      ?      ? 
1 1 1  -16  -14    6 o  129.713   4.1747  ?   ?   129.713   4.1747      ?      ? 
1 1 1  -16  -14    7 o  136.635   4.4046  ?   ?   136.635   4.4046      ?      ? 
1 1 1  -16  -14    8 o   26.893   1.4742  ?   ?    26.893   1.4742      ?      ? 
1 1 1  -16  -14    9 o  110.537   3.7254  ?   ?   110.537   3.7254      ?      ? 
1 1 1  -16  -14   10 o   63.324   2.0652  ?   ?    63.324   2.0652      ?      ? 
1 1 1  -16  -14   11 o   35.793   1.3212  ?   ?    35.793   1.3212      ?      ? 
1 1 1  -16  -14   12 o   34.514   1.5977  ?   ?    34.514   1.5977      ?      ? 
1 1 1  -16  -14   13 o   11.411   2.4688  ?   ?    11.411   2.4688      ?      ? 
1 1 1  -16  -14   14 o   25.023   1.2986   28.709   1.6787   21.337   1.9818 7.372435 2.597283 
1 1 1  -16  -14   15 o   38.884   1.8896   37.630   3.1026   40.138   2.1577 -2.508167 3.779123 
1 1 1  -16  -14   16 o   30.486   1.6199   31.077   2.6394   29.896   1.8789 1.180380 3.239875 
1 1 1  -16  -14   17 o   34.371   1.6076   37.525   2.6285   31.218   1.8517 6.307400 3.215269 
1 1 1  -16  -14   18 o   18.422   2.5102   16.275   4.2415   20.568   2.6861 -4.292978 5.020448 
1 1 1  -16  -14   19 o   12.851   2.8718   16.894   4.3018   8.8086   3.8055 8.085082 5.743505 
1 1 1  -16  -14   20 o   12.378   3.1682   15.048   4.7774   9.7083   4.1626 5.339897 6.336486 
1 1 1  -16  -14   21 o   14.328   3.4877   14.342   4.8269   14.315   5.0355 0.2663040E-01 6.975373 
1 1 1  -16  -14   22 o   16.719   3.7241   15.980   4.9685   17.458   5.5487 -1.478074 7.448123 
1 1 1  -16  -14   23 o   16.185   3.7566   17.482   5.1001   14.889   5.5170 2.593216 7.513264 
1 1 1  -16  -13    1 o  128.457   3.2040  131.354   5.2224  125.560   3.7133 5.793510 6.407960 
1 1 1  -16  -13    2 o   62.067   1.7612   63.197   2.8361   60.937   2.0888 2.260796 3.522329 
1 1 1  -16  -13    3 o   87.858   2.1916   85.537   3.5508   90.179   2.5700 -4.642181 4.383286 
1 1 1  -16  -13    4 o   79.573   2.6353  ?   ?    79.573   2.6353      ?      ? 
1 1 1  -16  -13    5 o   49.590   1.7316  ?   ?    49.590   1.7316      ?      ? 
1 1 1  -16  -13    6 o   57.262   1.9073  ?   ?    57.262   1.9073      ?      ? 
1 1 1  -16  -13    7 o   60.050   2.3558  ?   ?    60.050   2.3558      ?      ? 
1 1 1  -16  -13    8 o  115.048   4.7602  ?   ?   115.048   4.7602      ?      ? 
1 1 1  -16  -13    9 o  163.117   4.5068  ?   ?   163.117   4.5068      ?      ? 
1 1 1  -16  -13   10 f   40.601   1.3892  ?   ?    40.601   1.3892      ?      ? 
1 1 1  -16  -13   11 o   32.079   1.1401  ?   ?    32.079   1.1401      ?      ? 
1 1 1  -16  -13   12 o   13.008   1.3687  ?   ?    13.008   1.3687      ?      ? 
1 1 1  -16  -13   13 o   24.515   1.0943  ?   ?    24.515   1.0943      ?      ? 
1 1 1  -16  -13   14 o   31.126   1.2507  ?   ?    31.126   1.2507      ?      ? 
1 1 1  -16  -13   15 o   17.223   1.5260  ?   ?    17.223   1.5260      ?      ? 
1 1 1  -16  -13   16 o   12.261   2.1934   13.670   3.8923   10.851   2.0234 2.818277 4.386808 
1 1 1  -16  -13   17 o   26.676   1.3998   30.709   2.4139   22.644   1.4181 8.064602 2.799641 
1 1 1  -16  -13   18 o   9.0100   2.4026   10.939   3.9891   7.0809   2.6790 3.858163 4.805218 
1 1 1  -16  -13   19 o   17.651   2.6991   22.587   3.1940   12.715   4.3519 9.872205 5.398240 
1 1 1  -16  -13   20 o   30.770   2.2799   30.513   2.9714   31.028   3.4586 -0.5149612 4.559749 
1 1 1  -16  -13   21 o   43.257   2.8010   45.316   3.2892   41.198   4.5346 4.118011 5.601952 
1 1 1  -16  -13   22 o   23.814   2.8021   23.078   4.3458   24.551   3.5385 -1.473038 5.604205 
1 1 1  -16  -13   23 o   15.560   3.8273   14.546   5.2855   16.575   5.5369 -2.029411 7.654671 
1 1 1  -16  -12    1 o   87.669   2.6544   85.983   3.5688   89.354   3.9302 -3.371727 5.308743 
1 1 1  -16  -12    2 o   51.591   1.6632   45.443   2.5921   57.738   2.0848 -12.29425 3.326453 
1 1 1  -16  -12    3 o   37.769   1.2292   34.731   2.0256   40.807   1.3929 -6.075588 2.458312 
1 1 1  -16  -12    4 o   70.621   2.1891  ?   ?    70.621   2.1891      ?      ? 
1 1 1  -16  -12    5 o   82.390   3.2259  ?   ?    82.390   3.2259      ?      ? 
1 1 1  -16  -12    6 o   71.915   2.0859  ?   ?    71.915   2.0859      ?      ? 
1 1 1  -16  -12    7 o   15.372   1.4832  ?   ?    15.372   1.4832      ?      ? 
1 1 1  -16  -12    8 o   20.335   0.9537  ?   ?    20.335   0.9537      ?      ? 
1 1 1  -16  -12    9 o   29.913   0.9111  ?   ?    29.913   0.9111      ?      ? 
1 1 1  -16  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -12   13 o   10.462   0.5280  ?   ?    10.462   0.5280      ?      ? 
1 1 1  -16  -12   14 o   22.838   0.7936  ?   ?    22.838   0.7936      ?      ? 
1 1 1  -16  -12   15 o   34.304   1.5187  ?   ?    34.304   1.5187      ?      ? 
1 1 1  -16  -12   16 o   7.2108   2.5370  ?   ?    7.2108   2.5370      ?      ? 
1 1 1  -16  -12   17 o   9.1687   1.8098  ?   ?    9.1687   1.8098      ?      ? 
1 1 1  -16  -12   18 o   16.254   1.8711  ?   ?    16.254   1.8711      ?      ? 
1 1 1  -16  -12   19 o   11.697   2.8377   10.407   3.9534   12.987   4.0718 -2.579962 5.675323 
1 1 1  -16  -12   20 o   19.939   2.3711   19.733   3.8132   20.145   2.8192 -0.4120789 4.742195 
1 1 1  -16  -12   21 o   27.129   2.0319   26.916   3.0457   27.343   2.6905 -0.4264126 4.063853 
1 1 1  -16  -12   22 o   19.340   2.8968   18.584   4.7571   20.095   3.3071 -1.511492 5.793653 
1 1 1  -16  -12   23 o   15.699   3.6287   12.219   4.9207   19.179   5.3346 -6.959106 7.257440 
1 1 1  -16  -12   24 o   14.376   3.4543   17.744   5.3277   11.008   4.3982 6.736126 6.908587 
1 1 1  -16  -11    1 o   36.676   1.5450   41.105   2.0339   32.248   2.3261 8.856567 3.089935 
1 1 1  -16  -11    2 o   52.654   2.4951   70.982   2.9377   34.325   4.0339 36.65689 4.990224 
1 1 1  -16  -11    3 o  125.424   3.5476  118.404   5.9362  132.444   3.8864 -14.04028 7.095212 
1 1 1  -16  -11    4 o   24.447   1.1548   22.899   1.9313   25.994   1.2666 -3.094072 2.309537 
1 1 1  -16  -11    5 o   92.149   3.2973  ?   ?    92.149   3.2973      ?      ? 
1 1 1  -16  -11    6 o   48.065   2.0021  ?   ?    48.065   2.0021      ?      ? 
1 1 1  -16  -11    7 o   42.099   1.6027  ?   ?    42.099   1.6027      ?      ? 
1 1 1  -16  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -11   17 o   45.838   2.6626  ?   ?    45.838   2.6626      ?      ? 
1 1 1  -16  -11   18 o   15.382   1.4819  ?   ?    15.382   1.4819      ?      ? 
1 1 1  -16  -11   19 o   28.272   1.6211  ?   ?    28.272   1.6211      ?      ? 
1 1 1  -16  -11   20 o   46.611   2.1343   44.718   2.7949   48.505   3.2264 -3.787125 4.268630 
1 1 1  -16  -11   21 o   17.571   2.6153   15.369   4.4032   19.773   2.8233 -4.403992 5.230580 
1 1 1  -16  -11   22 o   32.187   2.1590   33.426   3.2043   30.948   2.8944 2.478617 4.318053 
1 1 1  -16  -11   23 o   36.849   2.2569   36.845   3.4598   36.854   2.8991 -0.8968353E-02 4.513842 
1 1 1  -16  -11   24 o   25.018   3.1738   20.887   4.9399   29.148   3.9861 -8.260937 6.347576 
1 1 1  -16  -10    1 o  204.177   5.8646  199.174   8.3459  209.181   8.2413 -10.00743 11.72914 
1 1 1  -16  -10    2 f   82.786   2.6927   90.340   3.6783   75.231   3.9337 15.10972 5.385499 
1 1 1  -16  -10    3 o   30.313   1.4068   37.127   1.7345   23.500   2.2153 13.62630 2.813568 
1 1 1  -16  -10    4 o   40.529   1.0895   42.120   1.7311   38.939   1.3232 3.180779 2.178938 
1 1 1  -16  -10    5 o   33.478   1.4743  ?   ?    33.478   1.4743      ?      ? 
1 1 1  -16  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16  -10   19 o   24.754   1.2543  ?   ?    24.754   1.2543      ?      ? 
1 1 1  -16  -10   20 o   6.0287   2.5471  ?   ?    6.0287   2.5471      ?      ? 
1 1 1  -16  -10   21 o   40.774   2.7179  ?   ?    40.774   2.7179      ?      ? 
1 1 1  -16  -10   22 o   33.931   1.9450   35.613   2.7479   32.249   2.7532 3.363655 3.889905 
1 1 1  -16  -10   23 o   25.814   2.4128   24.805   3.4375   26.822   3.3866 -2.016872 4.825523 
1 1 1  -16  -10   24 o   11.185   3.0375   10.907   4.5193   11.463   4.0597 -0.5566235 6.074948 
1 1 1  -16  -10   25 o   11.743   3.1215   14.836   4.9416   8.6498   3.8153 6.186267 6.243090 
1 1 1  -16   -9    1 o  211.953   7.0762  180.870   9.2284  243.036   10.730 -62.16673 14.15230 
1 1 1  -16   -9    2 o   74.461   2.4516   78.252   3.6331   70.670   3.2928 7.582825 4.903238 
1 1 1  -16   -9    3 o  116.966   3.5276  128.161   4.6911  105.771   5.2697 22.39007 7.055248 
1 1 1  -16   -9    4 o   46.416   1.5218   37.153   2.2573   55.679   2.0415 -18.52604 3.043557 
1 1 1  -16   -9    5 o  101.224   2.9089   89.537   4.1839  112.910   4.0424 -23.37309 5.817750 
1 1 1  -16   -9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -9   20 o   26.769   1.8612  ?   ?    26.769   1.8612      ?      ? 
1 1 1  -16   -9   21 o   18.209   2.6754  ?   ?    18.209   2.6754      ?      ? 
1 1 1  -16   -9   22 o   16.314   2.3789   19.171   3.6462   13.457   3.0563 5.714317 4.757729 
1 1 1  -16   -9   23 o   8.4569   2.4806   8.2171   3.7656   8.6968   3.2301 -0.4797573 4.961138 
1 1 1  -16   -9   24 f   9.4138   2.8318   10.778   4.3143   8.0500   3.6692 2.727493 5.663566 
1 1 1  -16   -9   25 o   20.818   2.7776   18.263   4.7686   23.372   2.8497 -5.109716 5.555154 
1 1 1  -16   -8    1 o   55.723   1.7299   56.001   2.4681   55.446   2.4247 0.5557938 3.459864 
1 1 1  -16   -8    2 o   96.981   3.2045   85.671   4.4339  108.291   4.6276 -22.61932 6.408950 
1 1 1  -16   -8    3 o  115.300   3.4239  122.700   4.1826  107.900   5.4221 14.80027 6.847830 
1 1 1  -16   -8    4 o   56.431   1.6242   55.735   2.1419   57.126   2.4421 -1.390636 3.248360 
1 1 1  -16   -8    5 o   33.752   1.5450   33.752   1.5450  ?   ?       ?      ? 
1 1 1  -16   -8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -8   20 o   20.780   1.2495  ?   ?    20.780   1.2495      ?      ? 
1 1 1  -16   -8   21 o   5.6544   2.1537  ?   ?    5.6544   2.1537      ?      ? 
1 1 1  -16   -8   22 o   21.604   1.5345   24.238   2.4175   18.971   1.8906 5.267239 3.068967 
1 1 1  -16   -8   23 o   12.205   2.5504   10.378   4.1107   14.031   3.0200 -3.652885 5.100784 
1 1 1  -16   -8   24 o   16.103   2.7580   16.306   4.5120   15.900   3.1729 0.4068241 5.515957 
1 1 1  -16   -8   25 o   12.557   3.1557   13.472   5.0506   11.641   3.7849 1.831101 6.311424 
1 1 1  -16   -8   26 o   35.063   2.5283   34.735   3.7974   35.391   3.3391 -0.6552887 5.056645 
1 1 1  -16   -7    1 o   19.316   2.1466   20.479   2.6324   18.152   3.3914 2.326725 4.293108 
1 1 1  -16   -7    2 o  109.274   3.1267  116.385   4.0051  102.162   4.8025 14.22385 6.253363 
1 1 1  -16   -7    3 o   56.011   1.9505   51.209   2.8230   60.812   2.6922 -9.602940 3.900977 
1 1 1  -16   -7    4 o   78.096   2.2746   79.938   2.7669   76.254   3.6110 3.684898 4.549187 
1 1 1  -16   -7    5 o   11.130   1.6402   11.130   1.6402  ?   ?       ?      ? 
1 1 1  -16   -7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -7   21 o   6.4452   2.4917  ?   ?    6.4452   2.4917      ?      ? 
1 1 1  -16   -7   22 o   5.8102   2.3551  ?   ?    5.8102   2.3551      ?      ? 
1 1 1  -16   -7   23 o   10.980   2.5729   9.8029   4.2015   12.157   2.9710 -2.354112 5.145813 
1 1 1  -16   -7   24 o   24.927   2.3096   28.461   3.6598   21.394   2.8184 7.067612 4.619227 
1 1 1  -16   -7   25 f   16.699   2.9478   15.064   5.1820   18.333   2.8115 -3.269710 5.895537 
1 1 1  -16   -7   26 o   21.854   2.9118   22.113   4.7937   21.595   3.3067 0.5173054 5.823509 
1 1 1  -16   -6    1 o  147.457   4.4498  140.726   6.3355  154.189   6.2501 -13.46272 8.899548 
1 1 1  -16   -6    2 o   26.071   1.7405   24.302   2.3902   27.840   2.5307 -3.537710 3.481016 
1 1 1  -16   -6    3 o   73.944   2.6403   62.846   3.8715   85.043   3.5912 -22.19787 5.280639 
1 1 1  -16   -6    4 o   60.809   2.1467   54.534   2.9243   67.083   3.1436 -12.54872 4.293448 
1 1 1  -16   -6    5 o   44.269   1.4437   43.187   2.0301   45.352   2.0533 -2.164951 2.887407 
1 1 1  -16   -6    6 o   78.379   2.7661   78.379   2.7661  ?   ?       ?      ? 
1 1 1  -16   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -6   21 o   12.972   2.0541  ?   ?    12.972   2.0541      ?      ? 
1 1 1  -16   -6   22 o   12.308   2.5875   13.292   4.1816   11.323   3.0486 1.968540 5.174940 
1 1 1  -16   -6   23 o   11.866   2.3224   13.645   3.6885   10.088   2.8228 3.556229 4.644710 
1 1 1  -16   -6   24 o   40.668   1.7624   42.976   2.2530   38.359   2.7108 4.616886 3.524807 
1 1 1  -16   -6   25 o   18.336   3.2950   19.567   5.2157   17.105   4.0281 2.461889 6.590051 
1 1 1  -16   -6   26 o   17.190   3.3491   16.602   5.8350   17.778   3.2893 -1.176287 6.698267 
1 1 1  -16   -5    1 o  170.406   5.6903  158.370   7.1317  182.442   8.8688 -24.07224 11.38053 
1 1 1  -16   -5    2 o  102.569   3.3250  100.341   3.9958  104.798   5.3156 -4.457718 6.649968 
1 1 1  -16   -5    3 o   22.456   1.8120   21.275   2.3519   23.637   2.7570 -2.362598 3.623908 
1 1 1  -16   -5    4 o   50.911   1.7689   49.106   2.4335   52.716   2.5680 -3.609463 3.537865 
1 1 1  -16   -5    5 o   85.941   2.9286   81.286   4.1475   90.596   4.1358 -9.309204 5.857166 
1 1 1  -16   -5    6 o   63.746   1.8140   66.087   2.3002   61.404   2.8056 4.682789 3.628038 
1 1 1  -16   -5    7 o   18.174   0.7538   18.174   0.7538  ?   ?       ?      ? 
1 1 1  -16   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -5   22 o   32.524   1.4667   31.410   1.7812   33.637   2.3307 -2.227333 2.933396 
1 1 1  -16   -5   23 o   43.292   1.7150   42.746   2.0003   43.838   2.7863 -1.092560 3.429947 
1 1 1  -16   -5   24 o   52.853   1.8305   56.725   2.5379   48.980   2.6387 7.744381 3.661059 
1 1 1  -16   -5   25 o   38.442   1.8972   40.641   2.4786   36.243   2.8731 4.397953 3.794498 
1 1 1  -16   -5   26 o   21.614   2.3576   26.082   2.9856   17.146   3.6495 8.935946 4.715127 
1 1 1  -16   -5   27 o   34.656   2.5772   34.644   3.8588   34.669   3.4171 -0.2498245E-01 5.154308 
1 1 1  -16   -4    1 o  125.114   4.1820  124.257   5.2839  125.972   6.4836 -1.714645 8.363970 
1 1 1  -16   -4    2 o  201.748   6.7030  204.822   7.8869  198.674   10.840 6.147705 13.40591 
1 1 1  -16   -4    3 o   69.761   2.2390   70.140   3.2167   69.382   3.1154 0.7583923 4.478063 
1 1 1  -16   -4    4 o   11.049   2.3747   12.987   3.2630   9.1102   3.4511 3.876879 4.749444 
1 1 1  -16   -4    5 o   69.065   2.1207   69.402   2.6349   68.728   3.3238 0.6744461 4.241463 
1 1 1  -16   -4    6 o   74.307   2.2513   76.781   2.6764   71.833   3.6209 4.948059 4.502686 
1 1 1  -16   -4    7 o   79.180   2.0540   68.373   2.5607   89.987   3.2123 -21.61354 4.108053 
1 1 1  -16   -4    8 o   75.119   2.0561   75.119   2.0561  ?   ?       ?      ? 
1 1 1  -16   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -4   20 o   32.957   2.4424   32.957   2.4424  ?   ?       ?      ? 
1 1 1  -16   -4   21 o   10.048   4.1474   10.048   4.1474  ?   ?       ?      ? 
1 1 1  -16   -4   22 o   37.001   1.6028   36.402   1.8693   37.599   2.6041 -1.196846 3.205595 
1 1 1  -16   -4   23 o   35.720   1.7294   35.879   2.0774   35.562   2.7654 0.3170128 3.458740 
1 1 1  -16   -4   24 o   14.437   2.2815   15.731   3.6147   13.143   2.7847 2.587761 4.562937 
1 1 1  -16   -4   25 o   44.955   2.0194   44.821   2.4308   45.088   3.2253 -0.2667694 4.038784 
1 1 1  -16   -4   26 o   20.851   2.2702   23.548   3.5796   18.153   2.7931 5.395136 4.540393 
1 1 1  -16   -4   27 o   25.750   2.1216   29.979   2.9203   21.521   3.0783 8.458385 4.243099 
1 1 1  -16   -3    1 o  139.887   4.2350  141.826   5.1654  137.948   6.7128 3.878220 8.470083 
1 1 1  -16   -3    2 o  102.843   3.4606  100.810   4.2509  104.875   5.4619 -4.065094 6.921167 
1 1 1  -16   -3    3 o  116.611   3.9901  113.908   5.2202  119.315   6.0359 -5.406502 7.980134 
1 1 1  -16   -3    4 o  118.357   3.8064  112.747   4.8304  123.968   5.8841 -11.22052 7.612870 
1 1 1  -16   -3    5 o   61.055   1.8672   63.303   2.3463   58.807   2.9054 4.495712 3.734500 
1 1 1  -16   -3    6 o  103.211   3.3479   99.472   4.5757  106.951   4.8885 -7.479607 6.695880 
1 1 1  -16   -3    7 f   64.419   1.7390   60.831   2.0772   68.007   2.7897 -7.176392 3.478077 
1 1 1  -16   -3    8 o  119.531   3.3033  107.364   4.5036  131.698   4.8338 -24.33395 6.606694 
1 1 1  -16   -3    9 o   35.674   1.1311   35.674   1.1311  ?   ?       ?      ? 
1 1 1  -16   -3   10 o   71.554   1.8648   71.554   1.8648  ?   ?       ?      ? 
1 1 1  -16   -3   11 o   84.397   2.2383   84.397   2.2383  ?   ?       ?      ? 
1 1 1  -16   -3   12 o   45.636   1.7839   45.636   1.7839  ?   ?       ?      ? 
1 1 1  -16   -3   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -16   -3   17 o   21.091   1.0542   21.091   1.0542  ?   ?       ?      ? 
1 1 1  -16   -3   18 o   35.776   2.4553   35.776   2.4553  ?   ?       ?      ? 
1 1 1  -16   -3   19 o   18.058   2.9125   18.058   2.9125  ?   ?       ?      ? 
1 1 1  -16   -3   20 o   48.216   2.0970   48.216   2.0970  ?   ?       ?      ? 
1 1 1  -16   -3   21 o   8.0294   3.3516   8.0294   3.3516  ?   ?       ?      ? 
1 1 1  -16   -3   22 o   22.114   2.4121   22.114   2.4121  ?   ?       ?      ? 
1 1 1  -16   -3   23 f   55.124   2.2400   54.667   2.5412   55.581   3.6896 -0.9139137 4.480016 
1 1 1  -16   -3   24 o   21.206   2.3119   21.748   2.7844   20.663   3.6916 1.084866 4.623885 
1 1 1  -16   -3   25 o   30.321   1.6237   31.687   2.4512   28.955   2.1300 2.732452 3.247343 
1 1 1  -16   -3   26 o   15.270   2.6397   18.029   3.9257   12.511   3.5302 5.517619 5.279472 
1 1 1  -16   -3   27 o   17.769   2.8268   19.456   4.3902   16.082   3.5622 3.373346 5.653598 
1 1 1  -16   -2    1 o   86.816   2.8468   86.362   3.3887   87.271   4.5753 -0.9084091 5.693554 
1 1 1  -16   -2    2 o   86.440   2.7527   88.985   3.2786   83.896   4.4226 5.089615 5.505349 
1 1 1  -16   -2    3 o   73.274   2.4918   70.501   3.1055   76.047   3.8977 -5.546257 4.983594 
1 1 1  -16   -2    4 o   77.276   2.4234   72.120   3.2730   82.432   3.5749 -10.31139 4.846885 
1 1 1  -16   -2    5 o  115.467   3.7187  114.604   4.4564  116.330   5.9545 -1.725876 7.437403 
1 1 1  -16   -2    6 o  139.205   4.4344  131.746   5.9693  146.664   6.5592 -14.91780 8.868815 
1 1 1  -16   -2    7 o   85.284   2.5142   87.830   3.2722   82.738   3.8181 5.092117 5.028429 
1 1 1  -16   -2    8 o   93.192   2.2807   94.628   2.6665   91.756   3.7009 2.871498 4.561471 
1 1 1  -16   -2    9 o   57.436   1.5247   57.820   1.6964   57.052   2.5339 0.7680817 3.049353 
1 1 1  -16   -2   10 o   92.412   2.9913   92.412   2.9913  ?   ?       ?      ? 
1 1 1  -16   -2   11 o   25.100   1.2152   25.100   1.2152  ?   ?       ?      ? 
1 1 1  -16   -2   12 o   56.560   2.3459   56.560   2.3459  ?   ?       ?      ? 
1 1 1  -16   -2   13 o   70.727   2.0542   70.727   2.0542  ?   ?       ?      ? 
1 1 1  -16   -2   14 o   48.953   1.5677   48.953   1.5677  ?   ?       ?      ? 
1 1 1  -16   -2   15 o   37.738   1.3200   37.738   1.3200  ?   ?       ?      ? 
1 1 1  -16   -2   16 o   23.139   1.2011   23.139   1.2011  ?   ?       ?      ? 
1 1 1  -16   -2   17 o   30.697   1.1599   30.697   1.1599  ?   ?       ?      ? 
1 1 1  -16   -2   18 o   7.0190   2.5802   7.0190   2.5802  ?   ?       ?      ? 
1 1 1  -16   -2   19 o   16.168   1.9768   16.168   1.9768  ?   ?       ?      ? 
1 1 1  -16   -2   20 o   44.995   2.0535   44.995   2.0535  ?   ?       ?      ? 
1 1 1  -16   -2   21 o   13.782   2.8993   13.782   2.8993  ?   ?       ?      ? 
1 1 1  -16   -2   22 o   24.987   2.0576   24.987   2.0576  ?   ?       ?      ? 
1 1 1  -16   -2   23 o   20.117   2.9785   20.117   2.9785  ?   ?       ?      ? 
1 1 1  -16   -2   24 o   31.607   1.8522   33.138   2.1239   30.076   3.0351 3.062166 3.704437 
1 1 1  -16   -2   25 f   10.673   2.5520   10.631   3.7361   10.716   3.4773 -0.8446598E-01 5.103910 
1 1 1  -16   -2   26 o   17.992   3.2226   17.055   4.3625   18.928   4.7444 -1.872757 6.445194 
1 1 1  -16   -2   27 o   21.013   2.4269   24.917   3.4248   17.108   3.4394 7.809145 4.853706 
1 1 1  -16   -1    1 o   15.736   2.9714   15.395   3.5800   16.076   4.7435 -0.6814537 5.942872 
1 1 1  -16   -1    2 o  149.458   4.9520  147.947   6.1733  150.970   7.7446 -3.022903 9.903955 
1 1 1  -16   -1    3 o   64.540   1.9842   66.539   2.5904   62.541   3.0062 3.998066 3.968323 
1 1 1  -16   -1    4 o  108.282   3.2039  105.970   4.3206  110.593   4.7320 -4.623093 6.407701 
1 1 1  -16   -1    5 o  178.982   5.9609  177.009   7.2466  180.956   9.4665 -3.946762 11.92171 
1 1 1  -16   -1    6 o   31.879   1.7512   31.697   2.1458   32.061   2.7680 -0.3639698 3.502317 
1 1 1  -16   -1    7 o  174.542   5.2908  175.612   7.3224  173.473   7.6389 2.138321 10.58160 
1 1 1  -16   -1    8 o  112.230   2.8201  113.678   3.3992  110.781   4.5007 2.897881 5.640119 
1 1 1  -16   -1    9 f   62.314   1.7027   63.622   1.8220   61.006   2.8770 2.616295 3.405379 
1 1 1  -16   -1   10 o   92.246   3.1108   92.246   3.1108  ?   ?       ?      ? 
1 1 1  -16   -1   11 o   7.1541   2.7263   7.1541   2.7263  ?   ?       ?      ? 
1 1 1  -16   -1   12 f   86.009   2.8732   86.009   2.8732  ?   ?       ?      ? 
1 1 1  -16   -1   13 o   40.279   1.5347   40.279   1.5347  ?   ?       ?      ? 
1 1 1  -16   -1   14 o   17.473   1.7139   17.473   1.7139  ?   ?       ?      ? 
1 1 1  -16   -1   15 o   74.915   2.2749   74.915   2.2749  ?   ?       ?      ? 
1 1 1  -16   -1   16 o   38.914   1.8607   38.914   1.8607  ?   ?       ?      ? 
1 1 1  -16   -1   17 o   47.428   1.8485   47.428   1.8485  ?   ?       ?      ? 
1 1 1  -16   -1   18 o   32.230   1.3542   32.230   1.3542  ?   ?       ?      ? 
1 1 1  -16   -1   19 o   22.665   2.2068   22.665   2.2068  ?   ?       ?      ? 
1 1 1  -16   -1   20 o   46.065   2.3022   46.065   2.3022  ?   ?       ?      ? 
1 1 1  -16   -1   21 o   31.784   2.0590   31.784   2.0590  ?   ?       ?      ? 
1 1 1  -16   -1   22 o   24.825   2.4073   24.825   2.4073  ?   ?       ?      ? 
1 1 1  -16   -1   23 o   31.896   2.2272   31.896   2.2272  ?   ?       ?      ? 
1 1 1  -16   -1   24 o   15.198   4.1541   15.198   4.1541  ?   ?       ?      ? 
1 1 1  -16   -1   25 o   11.835   3.0403   13.390   4.1944   10.280   4.4023 3.110718 6.080555 
1 1 1  -16   -1   26 o   23.314   2.0448   27.452   2.8430   19.176   2.9397 8.275122 4.089560 
1 1 1  -16   -1   27 o   15.557   3.2986   14.926   4.0221   16.188   5.2293 -1.261861 6.597175 
1 1 1  -16    0    1 f  106.551   4.2746  110.571   5.5690  102.531   6.4866 8.039581 8.549287 
1 1 1  -16    0    2 o   34.030   1.9731   34.814   2.7164   33.246   2.8626 1.568268 3.946265 
1 1 1  -16    0    3 o  130.700   4.3455  123.010   5.8389  138.390   6.4374 -15.38058 8.690972 
1 1 1  -16    0    4 o  127.708   4.1560  128.341   4.9002  127.075   6.7141 1.265945 8.312083 
1 1 1  -16    0    5 o  114.524   3.7043  114.653   4.5601  114.395   5.8389 0.2581406 7.408636 
1 1 1  -16    0    6 o   85.997   2.9429   87.271   3.5649   84.724   4.6833 2.546928 5.885750 
1 1 1  -16    0    7 f  169.273   5.5117  170.984   7.7372  167.563   7.8517 3.420990 11.02332 
1 1 1  -16    0    8 f  183.231   4.7707  183.821   5.5654  182.641   7.7502 1.180634 9.541470 
1 1 1  -16    0    9 o  125.777   3.4569  120.650   4.1169  130.904   5.5545 -10.25406 6.913875 
1 1 1  -16    0   10 o   54.611   1.5948   54.598   1.9886   54.624   2.4937 -0.2558517E-01 3.189546 
1 1 1  -16    0   11 o   57.291   2.0158   57.291   2.0158  ?   ?       ?      ? 
1 1 1  -16    0   12 o  102.179   2.9470  102.179   2.9470  ?   ?       ?      ? 
1 1 1  -16    0   13 o   87.877   2.9160   87.877   2.9160  ?   ?       ?      ? 
1 1 1  -16    0   14 o   33.952   1.7025   33.952   1.7025  ?   ?       ?      ? 
1 1 1  -16    0   15 o   10.219   2.8999   10.219   2.8999  ?   ?       ?      ? 
1 1 1  -16    0   16 o   14.805   2.3170   14.805   2.3170  ?   ?       ?      ? 
1 1 1  -16    0   17 o   22.249   1.7460   22.249   1.7460  ?   ?       ?      ? 
1 1 1  -16    0   18 o   24.332   1.8370   24.332   1.8370  ?   ?       ?      ? 
1 1 1  -16    0   19 o   22.367   2.6419   22.367   2.6419  ?   ?       ?      ? 
1 1 1  -16    0   20 o   20.784   2.7295   20.784   2.7295  ?   ?       ?      ? 
1 1 1  -16    0   21 o   38.472   2.4107   38.472   2.4107  ?   ?       ?      ? 
1 1 1  -16    0   22 o   20.676   2.8563   20.676   2.8563  ?   ?       ?      ? 
1 1 1  -16    0   23 o   18.082   3.0086   18.082   3.0086  ?   ?       ?      ? 
1 1 1  -16    0   24 o   13.961   4.0433   13.961   4.0433  ?   ?       ?      ? 
1 1 1  -16    0   25 o   13.823   4.4666   13.823   4.4666  ?   ?       ?      ? 
1 1 1  -16    0   26 o   13.098   3.3047   12.737   4.1959   13.460   5.1067 -0.7229691 6.609372 
1 1 1  -16    0   27 o   9.7263   2.7193   11.880   4.3218   7.5731   3.3014 4.306454 5.438510 
1 1 1  -16    1    1 o   44.424   2.2713   40.857   2.7161   47.990   3.6412 -7.132488 4.542665 
1 1 1  -16    1    2 o  133.779   5.4124  136.582   7.1301  130.976   8.1449 5.606476 10.82483 
1 1 1  -16    1    3 o   24.748   3.0293   24.832   4.4866   24.663   4.0715 0.1691971 6.058588 
1 1 1  -16    1    4 o   18.027   2.7717   20.211   3.2094   15.842   4.5198 4.369616 5.543332 
1 1 1  -16    1    5 o   58.140   2.2508   57.809   3.1929   58.471   3.1734 -0.6620789 4.501691 
1 1 1  -16    1    6 o   26.913   2.2418   28.686   2.9847   25.141   3.3457 3.545124 4.483557 
1 1 1  -16    1    7 o   56.102   1.9252   56.256   2.6950   55.948   2.7499 0.3078804 3.850355 
1 1 1  -16    1    8 o   65.488   1.8051   60.973   2.4864   70.003   2.6176 -9.030258 3.610253 
1 1 1  -16    1    9 o   30.851   1.3023   30.665   1.6051   31.037   2.0511 -0.3724461 2.604504 
1 1 1  -16    1   10 o   75.055   2.1514   75.345   2.4466   74.764   3.5394 0.5810165 4.302744 
1 1 1  -16    1   11 o   47.748   1.9018   47.748   1.9018  ?   ?       ?      ? 
1 1 1  -16    1   12 o   88.759   3.2458   88.759   3.2458  ?   ?       ?      ? 
1 1 1  -16    1   13 o  100.548   3.5231  100.548   3.5231  ?   ?       ?      ? 
1 1 1  -16    1   14 o   71.631   3.2218   71.631   3.2218  ?   ?       ?      ? 
1 1 1  -16    1   15 o   42.933   1.5825   42.933   1.5825  ?   ?       ?      ? 
1 1 1  -16    1   16 o   26.714   1.9265   26.714   1.9265  ?   ?       ?      ? 
1 1 1  -16    1   17 o   11.338   3.2562   11.338   3.2562  ?   ?       ?      ? 
1 1 1  -16    1   18 o   7.9628   3.1488   7.9628   3.1488  ?   ?       ?      ? 
1 1 1  -16    1   19 o   37.503   2.3076   37.503   2.3076  ?   ?       ?      ? 
1 1 1  -16    1   20 o   36.443   3.1371   36.443   3.1371  ?   ?       ?      ? 
1 1 1  -16    1   21 o   11.413   4.0451   11.413   4.0451  ?   ?       ?      ? 
1 1 1  -16    1   22 o   33.411   2.3553   33.411   2.3553  ?   ?       ?      ? 
1 1 1  -16    1   23 o   18.544   3.6307   18.544   3.6307  ?   ?       ?      ? 
1 1 1  -16    1   24 o   11.217   4.1584   11.217   4.1584  ?   ?       ?      ? 
1 1 1  -16    1   25 o   13.769   4.2978   13.769   4.2978  ?   ?       ?      ? 
1 1 1  -16    1   26 o   16.162   3.9974   16.162   3.9974  ?   ?       ?      ? 
1 1 1  -16    1   27 o   11.518   2.8611   12.836   4.3862   10.199   3.6748 2.636498 5.722152 
1 1 1  -16    2    1 o   78.241   3.0548   80.411   4.4807   76.070   4.1535 4.341736 6.109677 
1 1 1  -16    2    2 o   70.441   2.7385   70.178   3.2121   70.704   4.4362 -0.5267181 5.476973 
1 1 1  -16    2    3 o   88.644   3.5363   87.433   4.2956   89.855   5.6187 -2.422447 7.072615 
1 1 1  -16    2    4 o   82.078   3.0547   78.162   3.3266   85.993   5.1244 -7.831711 6.109430 
1 1 1  -16    2    5 o  139.309   5.1103  137.436   5.2875  141.182   8.7465 -3.745956 10.22055 
1 1 1  -16    2    6 o   84.436   2.7668   85.840   3.4229   83.032   4.3481 2.807442 5.533692 
1 1 1  -16    2    7 o  108.562   3.4236  109.788   5.0983  107.336   4.5707 2.451981 6.847210 
1 1 1  -16    2    8 o   41.891   1.3865   41.138   1.6487   42.645   2.2296 -1.507523 2.772928 
1 1 1  -16    2    9 o   53.254   1.6277   51.397   1.8254   55.110   2.6955 -3.712566 3.255476 
1 1 1  -16    2   10 o   85.250   2.2177   82.037   2.4850   88.462   3.6740 -6.424751 4.435486 
1 1 1  -16    2   11 o   54.451   1.7895   53.106   2.6723   55.796   2.3807 -2.689671 3.578974 
1 1 1  -16    2   12 o   63.124   2.2213   63.124   2.2213  ?   ?       ?      ? 
1 1 1  -16    2   13 f   68.035   2.1209   68.035   2.1209  ?   ?       ?      ? 
1 1 1  -16    2   14 o   54.173   1.8284   54.173   1.8284  ?   ?       ?      ? 
1 1 1  -16    2   15 o   39.133   1.5716   39.133   1.5716  ?   ?       ?      ? 
1 1 1  -16    2   16 o   17.704   2.6131   17.704   2.6131  ?   ?       ?      ? 
1 1 1  -16    2   17 o   53.759   3.6266   53.759   3.6266  ?   ?       ?      ? 
1 1 1  -16    2   18 o   8.5938   3.3969   8.5938   3.3969  ?   ?       ?      ? 
1 1 1  -16    2   19 o   13.290   3.7381   13.290   3.7381  ?   ?       ?      ? 
1 1 1  -16    2   20 o   19.341   3.9181   19.341   3.9181  ?   ?       ?      ? 
1 1 1  -16    2   21 o   33.622   4.4909   33.622   4.4909  ?   ?       ?      ? 
1 1 1  -16    2   22 o   40.741   4.1050   40.741   4.1050  ?   ?       ?      ? 
1 1 1  -16    2   23 o   36.708   2.6163   36.708   2.6163  ?   ?       ?      ? 
1 1 1  -16    2   24 o   28.218   2.9272   28.218   2.9272  ?   ?       ?      ? 
1 1 1  -16    2   25 o   27.038   2.9518   27.038   2.9518  ?   ?       ?      ? 
1 1 1  -16    2   26 o   30.617   2.7606   30.617   2.7606  ?   ?       ?      ? 
1 1 1  -16    2   27 o   31.783   3.1755   31.783   3.1755  ?   ?       ?      ? 
1 1 1  -16    3    1 o  104.863   3.7454  100.160   4.8963  109.566   5.6692 -9.406204 7.490860 
1 1 1  -16    3    2 f   35.343   2.8324   35.878   3.9865   34.808   4.0246 1.070240 5.664817 
1 1 1  -16    3    3 o   39.603   2.6029   39.463   3.6727   39.743   3.6894 -0.2805176 5.205807 
1 1 1  -16    3    4 o   25.379   3.3721   25.719   4.7801   25.038   4.7575 0.6809387 6.744133 
1 1 1  -16    3    5 o   63.852   2.9745   62.742   4.0002   64.961   4.4033 -2.219490 5.948973 
1 1 1  -16    3    6 o   83.572   3.3827   85.848   4.8051   81.297   4.7626 4.550720 6.765396 
1 1 1  -16    3    7 o  146.190   5.1573  144.960   7.7059  147.420   6.8564 -2.459534 10.31458 
1 1 1  -16    3    8 o   51.596   1.8017   53.334   1.7802   49.859   3.1329 3.475685 3.603376 
1 1 1  -16    3    9 o   85.005   2.4469   82.171   2.9193   87.838   3.9277 -5.667198 4.893808 
1 1 1  -16    3   10 o  115.181   3.2503  110.911   3.7623  119.451   5.3013 -8.540192 6.500674 
1 1 1  -16    3   11 o   62.375   1.8656   62.619   2.0940   62.132   3.0881 0.4876442 3.731117 
1 1 1  -16    3   12 o   17.475   2.5366   17.475   2.5366  ?   ?       ?      ? 
1 1 1  -16    3   13 o   15.732   3.0827   15.732   3.0827  ?   ?       ?      ? 
1 1 1  -16    3   14 o  125.516   3.7976  125.516   3.7976  ?   ?       ?      ? 
1 1 1  -16    3   15 o   36.486   1.8465   36.486   1.8465  ?   ?       ?      ? 
1 1 1  -16    3   16 o   46.429   1.7974   46.429   1.7974  ?   ?       ?      ? 
1 1 1  -16    3   17 o  100.370   3.5831  100.370   3.5831  ?   ?       ?      ? 
1 1 1  -16    3   18 o   65.276   2.3150   65.276   2.3150  ?   ?       ?      ? 
1 1 1  -16    3   19 o   28.769   2.1839   28.769   2.1839  ?   ?       ?      ? 
1 1 1  -16    3   20 o   21.249   3.8539   21.249   3.8539  ?   ?       ?      ? 
1 1 1  -16    3   21 o   74.935   3.8261   74.935   3.8261  ?   ?       ?      ? 
1 1 1  -16    3   22 o   19.989   3.8725   19.989   3.8725  ?   ?       ?      ? 
1 1 1  -16    3   23 o   25.573   2.9822   25.573   2.9822  ?   ?       ?      ? 
1 1 1  -16    3   24 o   10.779   4.3704   10.779   4.3704  ?   ?       ?      ? 
1 1 1  -16    3   25 o   15.180   4.9789   15.180   4.9789  ?   ?       ?      ? 
1 1 1  -16    3   26 o   19.279   5.0263   19.279   5.0263  ?   ?       ?      ? 
1 1 1  -16    3   27 o   15.476   4.4377   15.476   4.4377  ?   ?       ?      ? 
1 1 1  -16    4    1 o   86.147   3.6288   80.939   4.8854   91.355   5.3672 -10.41608 7.257642 
1 1 1  -16    4    2 o  112.459   4.6960  111.759   6.1640  113.160   7.0863 -1.400848 9.392068 
1 1 1  -16    4    3 o   49.502   2.6393   48.771   3.7430   50.233   3.7221 -1.461639 5.278653 
1 1 1  -16    4    4 o   45.278   2.2203   45.397   2.5459   45.158   3.6383 0.2394485 4.440612 
1 1 1  -16    4    5 o   58.461   2.3032   58.641   2.5857   58.282   3.8122 0.3595810 4.606385 
1 1 1  -16    4    6 o   40.763   2.1027   41.345   2.7222   40.182   3.2055 1.163280 4.205424 
1 1 1  -16    4    7 o  114.408   4.3637  114.179   6.5288  114.636   5.7916 -0.4568329 8.727397 
1 1 1  -16    4    8 o   12.006   2.9975   9.5529   3.3961   14.460   4.9404 -4.906930 5.995060 
1 1 1  -16    4    9 o   36.261   1.6733   37.356   1.7713   35.165   2.8395 2.191189 3.346681 
1 1 1  -16    4   10 o   74.689   2.2653   72.801   2.6180   76.577   3.6975 -3.776016 4.530526 
1 1 1  -16    4   11 o   66.120   2.0900   65.292   2.2659   66.947   3.5126 -1.655434 4.179996 
1 1 1  -16    4   12 o   14.440   2.8873   14.250   3.2579   14.630   4.7679 -0.3804693 5.774679 
1 1 1  -16    4   13 o   67.032   2.2335   67.032   2.2335  ?   ?       ?      ? 
1 1 1  -16    4   14 o   98.770   3.4293   98.770   3.4293  ?   ?       ?      ? 
1 1 1  -16    4   15 o  106.233   5.0715  106.233   5.0715  ?   ?       ?      ? 
1 1 1  -16    4   16 o   74.717   3.0233   74.717   3.0233  ?   ?       ?      ? 
1 1 1  -16    4   17 o   54.818   2.0508   54.818   2.0508  ?   ?       ?      ? 
1 1 1  -16    4   18 o   28.769   2.0583   28.769   2.0583  ?   ?       ?      ? 
1 1 1  -16    4   19 o   35.812   2.1010   35.812   2.1010  ?   ?       ?      ? 
1 1 1  -16    4   20 o   19.021   3.0142   19.021   3.0142  ?   ?       ?      ? 
1 1 1  -16    4   21 o   28.423   3.4988   28.423   3.4988  ?   ?       ?      ? 
1 1 1  -16    4   22 o   25.746   3.2611   25.746   3.2611  ?   ?       ?      ? 
1 1 1  -16    4   23 o   23.865   2.9684   23.865   2.9684  ?   ?       ?      ? 
1 1 1  -16    4   24 o   9.2128   3.9198   9.2128   3.9198  ?   ?       ?      ? 
1 1 1  -16    4   25 o   32.191   3.9436   32.191   3.9436  ?   ?       ?      ? 
1 1 1  -16    4   26 o   13.530   5.1128   13.530   5.1128  ?   ?       ?      ? 
1 1 1  -16    5    1 o  122.839   4.3401  125.330   6.8402  120.347   5.3438 4.982941 8.680103 
1 1 1  -16    5    2 o   83.153   2.9671   82.720   3.2881   83.585   4.9399 -0.8649292 5.934161 
1 1 1  -16    5    3 o  111.220   3.6980  109.550   4.6147  112.889   5.7798 -3.338936 7.396038 
1 1 1  -16    5    4 o   71.751   2.8197   71.851   3.9342   71.651   4.0403 0.1999817 5.639379 
1 1 1  -16    5    5 o   67.602   2.7879   68.407   3.7450   66.797   4.1310 1.609695 5.575871 
1 1 1  -16    5    6 o  140.414   5.6726  141.951   7.6619  138.877   8.3670 3.074356 11.34514 
1 1 1  -16    5    7 o   34.820   2.5330   33.103   3.9545   36.537   3.1666 -3.433746 5.066043 
1 1 1  -16    5    8 o  141.183   4.3938  133.657   4.6308  148.710   7.4685 -15.05257 8.787700 
1 1 1  -16    5    9 o   91.223   2.6366   86.911   2.9126   95.535   4.3959 -8.623451 5.273246 
1 1 1  -16    5   10 o   52.641   1.8284   49.337   2.0029   55.945   3.0595 -6.608143 3.656819 
1 1 1  -16    5   11 o   44.881   1.9259   46.210   1.9303   43.553   3.3332 2.657700 3.851845 
1 1 1  -16    5   12 o   82.261   2.5616   83.466   2.7887   81.055   4.2979 2.411118 5.123295 
1 1 1  -16    5   13 o   56.536   2.2028   56.536   2.2028  ?   ?       ?      ? 
1 1 1  -16    5   14 o   43.026   2.0758   43.026   2.0758  ?   ?       ?      ? 
1 1 1  -16    5   15 o   58.065   2.1649   58.065   2.1649  ?   ?       ?      ? 
1 1 1  -16    5   16 o   42.451   1.9363   42.451   1.9363  ?   ?       ?      ? 
1 1 1  -16    5   17 o   37.736   2.1521   37.736   2.1521  ?   ?       ?      ? 
1 1 1  -16    5   18 o   35.149   2.4848   35.149   2.4848  ?   ?       ?      ? 
1 1 1  -16    5   19 o   22.331   2.9007   22.331   2.9007  ?   ?       ?      ? 
1 1 1  -16    5   20 o   22.879   3.4187   22.879   3.4187  ?   ?       ?      ? 
1 1 1  -16    5   21 o   10.762   4.0446   10.762   4.0446  ?   ?       ?      ? 
1 1 1  -16    5   22 f   50.355   2.5766   50.355   2.5766  ?   ?       ?      ? 
1 1 1  -16    5   23 o   18.490   4.1180   18.490   4.1180  ?   ?       ?      ? 
1 1 1  -16    5   24 o   13.121   4.5414   13.121   4.5414  ?   ?       ?      ? 
1 1 1  -16    5   25 o   24.810   3.4684   24.810   3.4684  ?   ?       ?      ? 
1 1 1  -16    5   26 o   9.3574   4.1715   9.3574   4.1715  ?   ?       ?      ? 
1 1 1  -16    6    1 o   42.220   2.7680   45.986   3.6881   38.454   4.1286 7.532074 5.536037 
1 1 1  -16    6    2 o   40.348   2.4396   40.582   4.2194   40.114   2.4502 0.4675407 4.879210 
1 1 1  -16    6    3 o   51.461   2.4330   52.670   2.6672   50.251   4.0698 2.419147 4.865903 
1 1 1  -16    6    4 o   37.998   2.4513   38.843   2.8634   37.153   3.9794 1.690052 4.902549 
1 1 1  -16    6    5 o   35.358   2.7194   38.464   3.7940   32.252   3.8970 6.211662 5.438820 
1 1 1  -16    6    6 o   17.093   3.9211   20.777   5.7588   13.410   5.3231 7.367103 7.842118 
1 1 1  -16    6    7 o   80.859   3.1467   80.783   4.1832   80.934   4.7018 -0.1510010 6.293345 
1 1 1  -16    6    8 o   64.311   2.1102   61.444   2.2188   67.178   3.5900 -5.734241 4.220368 
1 1 1  -16    6    9 o  136.061   4.3357  136.746   4.1064  135.376   7.6373 1.369797 8.671306 
1 1 1  -16    6   10 o   72.964   2.3340   73.571   2.3574   72.356   4.0290 1.214668 4.667954 
1 1 1  -16    6   11 o   10.963   3.1437   9.4064   3.6486   12.520   5.1204 -3.113686 6.287383 
1 1 1  -16    6   12 o   63.133   2.2420   62.795   2.2341   63.472   3.8878 -0.6767502 4.484005 
1 1 1  -16    6   13 o   32.749   1.8225   33.199   1.8487   32.299   3.1413 0.8996696 3.644943 
1 1 1  -16    6   14 o   37.883   1.8981   37.883   1.8981  ?   ?       ?      ? 
1 1 1  -16    6   15 o   11.309   3.8423   11.309   3.8423  ?   ?       ?      ? 
1 1 1  -16    6   16 o   31.462   2.1798   31.462   2.1798  ?   ?       ?      ? 
1 1 1  -16    6   17 o   56.460   2.1706   56.460   2.1706  ?   ?       ?      ? 
1 1 1  -16    6   18 o   18.824   3.1090   18.824   3.1090  ?   ?       ?      ? 
1 1 1  -16    6   19 o   38.790   1.9645   38.790   1.9645  ?   ?       ?      ? 
1 1 1  -16    6   20 o   53.127   2.3756   53.127   2.3756  ?   ?       ?      ? 
1 1 1  -16    6   21 o   25.893   3.5776   25.893   3.5776  ?   ?       ?      ? 
1 1 1  -16    6   22 f   18.308   3.4618   18.308   3.4618  ?   ?       ?      ? 
1 1 1  -16    6   23 o   23.669   4.3726   23.669   4.3726  ?   ?       ?      ? 
1 1 1  -16    6   24 o   13.717   4.7636   13.717   4.7636  ?   ?       ?      ? 
1 1 1  -16    6   25 o   16.121   4.5859   16.121   4.5859  ?   ?       ?      ? 
1 1 1  -16    6   26 o   11.974   4.8149   11.974   4.8149  ?   ?       ?      ? 
1 1 1  -16    7    1 o   74.761   2.8643   71.862   4.6036   77.659   3.4092 -5.797287 5.728532 
1 1 1  -16    7    2 o   60.220   2.8503   59.806   3.9408   60.633   4.1191 -0.8279724 5.700574 
1 1 1  -16    7    3 f   79.926   2.8721   81.212   4.7557   78.640   3.2216 2.571655 5.744116 
1 1 1  -16    7    4 o   21.583   3.4921   21.084   4.2240   22.083   5.5621 -0.9995441 6.984177 
1 1 1  -16    7    5 o   93.653   3.6100   94.849   5.0921   92.456   5.1186 2.393715 7.220056 
1 1 1  -16    7    6 o  124.258   4.8408  124.573   6.7788  123.944   6.9124 0.6288528 9.681622 
1 1 1  -16    7    7 o   95.387   3.6023   92.230   5.5608   98.544   4.5807 -6.313782 7.204569 
1 1 1  -16    7    8 o  132.119   4.1857  128.380   4.1983  135.859   7.2426 -7.478790 8.371438 
1 1 1  -16    7    9 o   76.706   2.6139   75.071   2.6494   78.341   4.5067 -3.269173 5.227795 
1 1 1  -16    7   10 o  103.753   3.0315   98.251   3.2927  109.256   5.0909 -11.00516 6.062977 
1 1 1  -16    7   11 o   22.575   2.4596   22.825   2.4908   22.325   4.2420 0.5007057 4.919230 
1 1 1  -16    7   12 o   67.607   2.3599   66.074   2.4268   69.139   4.0481 -3.065643 4.719758 
1 1 1  -16    7   13 o   25.941   2.1815   24.828   2.3787   27.054   3.6576 -2.226034 4.363035 
1 1 1  -16    7   14 o   29.213   2.2457   29.213   2.2457  ?   ?       ?      ? 
1 1 1  -16    7   15 o   46.892   2.1480   46.892   2.1480  ?   ?       ?      ? 
1 1 1  -16    7   16 o   37.637   2.1903   37.637   2.1903  ?   ?       ?      ? 
1 1 1  -16    7   17 o   29.472   2.3028   29.472   2.3028  ?   ?       ?      ? 
1 1 1  -16    7   18 o   23.603   2.6806   23.603   2.6806  ?   ?       ?      ? 
1 1 1  -16    7   19 o   21.482   2.9155   21.482   2.9155  ?   ?       ?      ? 
1 1 1  -16    7   20 o   15.754   4.0161   15.754   4.0161  ?   ?       ?      ? 
1 1 1  -16    7   21 o   41.939   2.7780   41.939   2.7780  ?   ?       ?      ? 
1 1 1  -16    7   22 o   27.340   2.7635   27.340   2.7635  ?   ?       ?      ? 
1 1 1  -16    7   23 f   24.403   2.9486   24.403   2.9486  ?   ?       ?      ? 
1 1 1  -16    7   24 o   15.753   4.8840   15.753   4.8840  ?   ?       ?      ? 
1 1 1  -16    7   25 o   11.379   4.6142   11.379   4.6142  ?   ?       ?      ? 
1 1 1  -16    8    1 o   20.566   3.9809   23.224   4.7725   17.908   6.3728 5.315836 7.961761 
1 1 1  -16    8    2 f   18.245   4.4452   16.353   6.3187   20.136   6.2540 -3.783440 8.890361 
1 1 1  -16    8    3 o   64.892   2.4041   65.153   3.5109   64.632   3.2850 0.5208282 4.808110 
1 1 1  -16    8    4 o   63.256   2.6776   61.841   4.0391   64.672   3.5161 -2.831451 5.355118 
1 1 1  -16    8    5 o   19.363   4.2136   19.052   6.2575   19.675   5.6447 -0.6232338 8.427291 
1 1 1  -16    8    6 o   38.152   2.4287   38.710   4.1652   37.595   2.4992 1.115147 4.857488 
1 1 1  -16    8    7 o   36.335   2.4164   35.244   3.2541   37.425   3.5730 -2.181431 4.832806 
1 1 1  -16    8    8 o   15.510   3.1512   16.385   3.3182   14.635   5.3580 1.750222 6.302309 
1 1 1  -16    8    9 o   28.613   2.1986   29.093   2.1891   28.132   3.8136 0.9609985 4.397223 
1 1 1  -16    8   10 o   18.232   2.8957   18.830   2.9783   17.634   4.9668 1.196360 5.791356 
1 1 1  -16    8   11 o   33.374   1.8516   30.693   2.1838   36.054   2.9908 -5.361135 3.703215 
1 1 1  -16    8   12 o   81.224   2.7341   79.770   2.5336   82.677   4.8458 -2.907402 5.468173 
1 1 1  -16    8   13 o   28.633   2.0396   26.895   2.3787   30.372   3.3138 -3.477020 4.079123 
1 1 1  -16    8   14 o   16.530   3.6844   16.530   3.6844  ?   ?       ?      ? 
1 1 1  -16    8   15 o   9.3551   4.0081   9.3551   4.0081  ?   ?       ?      ? 
1 1 1  -16    8   16 o   52.636   2.2281   52.636   2.2281  ?   ?       ?      ? 
1 1 1  -16    8   17 o   35.659   2.1309   35.659   2.1309  ?   ?       ?      ? 
1 1 1  -16    8   18 o   44.759   2.1296   44.759   2.1296  ?   ?       ?      ? 
1 1 1  -16    8   19 o   34.275   2.3433   34.275   2.3433  ?   ?       ?      ? 
1 1 1  -16    8   20 o   25.941   3.1010   25.941   3.1010  ?   ?       ?      ? 
1 1 1  -16    8   21 o   25.027   3.4350   25.027   3.4350  ?   ?       ?      ? 
1 1 1  -16    8   22 o   18.455   4.1414   18.455   4.1414  ?   ?       ?      ? 
1 1 1  -16    8   23 o   9.5584   4.0896   9.5584   4.0896  ?   ?       ?      ? 
1 1 1  -16    8   24 o   17.082   4.0396   17.082   4.0396  ?   ?       ?      ? 
1 1 1  -16    8   25 o   10.568   4.5592   10.568   4.5592  ?   ?       ?      ? 
1 1 1  -16    9    1 o  106.892   4.4206  108.030   5.6254  105.754   6.8207 2.275726 8.841237 
1 1 1  -16    9    2 o   23.500   3.8568   25.124   4.7007   21.875   6.1159 3.248816 7.713666 
1 1 1  -16    9    3 o   14.097   3.8795   12.474   5.0146   15.721   5.9207 -3.246352 7.758913 
1 1 1  -16    9    4 o   16.900   4.2269   16.435   6.2132   17.366   5.7326 -0.9307709 8.453762 
1 1 1  -16    9    5 o   31.704   2.2904   30.329   3.6550   33.079   2.7612 -2.750290 4.580711 
1 1 1  -16    9    6 o   38.294   2.6414   36.856   4.1084   39.731   3.3211 -2.874126 5.282883 
1 1 1  -16    9    7 o   76.880   3.2339   76.497   4.6333   77.262   4.5127 -0.7649231 6.467753 
1 1 1  -16    9    8 o   54.910   2.0785   54.940   2.0987   54.879   3.5883 0.6126404E-01 4.156968 
1 1 1  -16    9    9 o   17.771   3.0532   17.597   3.1878   17.945   5.2082 -0.3482761 6.106339 
1 1 1  -16    9   10 o   20.392   2.8907   22.501   2.7258   18.284   5.0984 4.216341 5.781312 
1 1 1  -16    9   11 o   25.309   2.2464   23.869   2.5644   26.748   3.6891 -2.879053 4.492881 
1 1 1  -16    9   12 o   49.091   1.9054   49.655   1.9842   48.527   3.2535 1.128181 3.810804 
1 1 1  -16    9   13 o   69.715   2.2861   66.831   2.5204   72.600   3.8148 -5.768646 4.572197 
1 1 1  -16    9   14 o   20.219   3.0540   22.055   2.9682   18.382   5.3384 3.673594 6.108083 
1 1 1  -16    9   15 o   9.1509   3.8061   9.1509   3.8061  ?   ?       ?      ? 
1 1 1  -16    9   16 o   16.897   4.2162   16.897   4.2162  ?   ?       ?      ? 
1 1 1  -16    9   17 o   23.744   2.9009   23.744   2.9009  ?   ?       ?      ? 
1 1 1  -16    9   18 o   14.248   4.3112   14.248   4.3112  ?   ?       ?      ? 
1 1 1  -16    9   19 o   19.174   3.5875   19.174   3.5875  ?   ?       ?      ? 
1 1 1  -16    9   20 f   24.212   3.4618   24.212   3.4618  ?   ?       ?      ? 
1 1 1  -16    9   21 f   11.448   4.4773   11.448   4.4773  ?   ?       ?      ? 
1 1 1  -16    9   22 o   23.468   3.8378   23.468   3.8378  ?   ?       ?      ? 
1 1 1  -16    9   23 o   10.701   4.3180   10.701   4.3180  ?   ?       ?      ? 
1 1 1  -16    9   24 o   9.7067   4.1323   9.7067   4.1323  ?   ?       ?      ? 
1 1 1  -16   10    1 o   28.373   3.4400   30.027   5.6775   26.719   3.8859 3.308176 6.879921 
1 1 1  -16   10    2 o   16.935   3.6874   17.565   5.4994   16.304   4.9135 1.260746 7.374712 
1 1 1  -16   10    3 o   30.782   3.6800   24.089   6.3329   37.475   3.7504 -13.38624 7.360100 
1 1 1  -16   10    4 o   20.534   3.9456   19.031   5.6382   22.038   5.5209 -3.006834 7.891101 
1 1 1  -16   10    5 o   85.432   3.4438   85.414   4.8028   85.451   4.9368 -0.3682709E-01 6.887547 
1 1 1  -16   10    6 o   58.111   2.6282   56.610   3.7555   59.612   3.6777 -3.002064 5.256346 
1 1 1  -16   10    7 o   26.796   3.5768   26.843   5.6314   26.748   4.4115 0.9575272E-01 7.153554 
1 1 1  -16   10    8 o   65.344   2.1849   65.277   2.2994   65.411   3.7159 -0.1337662 4.369765 
1 1 1  -16   10    9 o   35.338   2.0273   34.445   2.0609   36.232   3.4918 -1.787243 4.054654 
1 1 1  -16   10   10 o   23.721   2.1401   22.662   2.9440   24.780   3.1070 -2.118122 4.280253 
1 1 1  -16   10   11 o   36.047   2.0105   36.639   2.2848   35.455   3.3089 1.183216 4.021058 
1 1 1  -16   10   12 o   23.207   2.7709   26.407   2.3877   20.006   5.0011 6.401621 5.541865 
1 1 1  -16   10   13 o   14.838   3.3565   14.628   4.1119   15.048   5.3062 -0.4202194 6.712954 
1 1 1  -16   10   14 o   51.621   2.1777   52.859   2.2139   50.382   3.7507 2.476471 4.355371 
1 1 1  -16   10   15 o   47.511   2.2496   47.511   2.2496  ?   ?       ?      ? 
1 1 1  -16   10   16 o   29.737   2.4525   29.737   2.4525  ?   ?       ?      ? 
1 1 1  -16   10   17 o   49.058   2.3459   49.058   2.3459  ?   ?       ?      ? 
1 1 1  -16   10   18 o   32.529   2.6381   32.529   2.6381  ?   ?       ?      ? 
1 1 1  -16   10   19 o   31.148   2.7946   31.148   2.7946  ?   ?       ?      ? 
1 1 1  -16   10   20 o   22.943   3.8067   22.943   3.8067  ?   ?       ?      ? 
1 1 1  -16   10   21 f   17.195   4.7701   17.195   4.7701  ?   ?       ?      ? 
1 1 1  -16   10   22 o   17.805   4.6338   17.805   4.6338  ?   ?       ?      ? 
1 1 1  -16   10   23 o   11.363   4.6082   11.363   4.6082  ?   ?       ?      ? 
1 1 1  -16   10   24 o   8.7323   3.9274   8.7323   3.9274  ?   ?       ?      ? 
1 1 1  -16   11    1 o   28.777   3.7199   26.270   5.5931   31.283   4.9060 -5.013119 7.439817 
1 1 1  -16   11    2 o   67.600   3.2724   66.765   4.6084   68.435   4.6473 -1.670181 6.544813 
1 1 1  -16   11    3 o   70.354   2.9716   67.298   3.9298   73.411   4.4584 -6.112694 5.943126 
1 1 1  -16   11    4 o   82.916   3.6618   83.302   5.5641   82.529   4.7619 0.7729721 7.323582 
1 1 1  -16   11    5 o   35.671   2.7341   35.342   3.9916   36.001   3.7373 -0.6597023 5.468172 
1 1 1  -16   11    6 o   16.160   4.1964   17.882   6.2503   14.437   5.6012 3.445459 8.392870 
1 1 1  -16   11    7 o   48.959   2.4846   49.318   3.3117   48.599   3.7048 0.7194786 4.969183 
1 1 1  -16   11    8 o   32.363   2.3716   33.187   2.3716   31.539   4.1078 1.647696 4.743275 
1 1 1  -16   11    9 o   15.734   3.3485   16.619   3.8684   14.849   5.4667 1.770359 6.696986 
1 1 1  -16   11   10 o   11.225   2.9979   12.215   4.2454   10.234   4.2341 1.980396 5.995855 
1 1 1  -16   11   11 o   48.030   1.9167   46.227   2.2209   49.833   3.1246 -3.605873 3.833462 
1 1 1  -16   11   12 f   31.587   2.3052   29.170   3.0230   34.003   3.4809 -4.833418 4.610381 
1 1 1  -16   11   13 o   11.351   3.0991   12.712   4.1859   9.9898   4.5710 2.721976 6.198101 
1 1 1  -16   11   14 o   16.036   3.4280   13.609   4.1766   18.462   5.4370 -4.853348 6.856054 
1 1 1  -16   11   15 o   30.307   2.5431   30.307   2.5431  ?   ?       ?      ? 
1 1 1  -16   11   16 o   23.180   3.1553   23.180   3.1553  ?   ?       ?      ? 
1 1 1  -16   11   17 o   26.841   2.7377   26.841   2.7377  ?   ?       ?      ? 
1 1 1  -16   11   18 o   19.362   3.7832   19.362   3.7832  ?   ?       ?      ? 
1 1 1  -16   11   19 o   10.755   4.3182   10.755   4.3182  ?   ?       ?      ? 
1 1 1  -16   11   20 o   31.405   3.2573   31.405   3.2573  ?   ?       ?      ? 
1 1 1  -16   11   21 o   18.945   4.8896   18.945   4.8896  ?   ?       ?      ? 
1 1 1  -16   11   22 o   13.997   4.8302   13.997   4.8302  ?   ?       ?      ? 
1 1 1  -16   11   23 o   10.032   4.4451   10.032   4.4451  ?   ?       ?      ? 
1 1 1  -16   12    1 o   31.252   3.6077   26.644   5.5501   35.861   4.6108 -9.217281 7.215446 
1 1 1  -16   12    2 o   70.781   2.9442   72.315   4.1329   69.247   4.1942 3.067589 5.888309 
1 1 1  -16   12    3 o   44.385   2.7139   43.682   3.7781   45.088   3.8969 -1.405056 5.427716 
1 1 1  -16   12    4 o   44.029   2.8488   41.675   4.3941   46.382   3.6268 -4.707569 5.697557 
1 1 1  -16   12    5 o   68.891   3.1084   65.555   4.5018   72.228   4.2876 -6.672676 6.216871 
1 1 1  -16   12    6 o   58.961   2.7011   57.842   4.0996   60.080   3.5182 -2.237877 5.402245 
1 1 1  -16   12    7 o   35.192   2.7857   33.963   4.0111   36.420   3.8668 -2.456997 5.571418 
1 1 1  -16   12    8 o   18.225   3.4490   17.125   3.8610   19.324   5.7163 -2.199015 6.898065 
1 1 1  -16   12    9 o   15.336   3.4889   11.195   4.1970   19.477   5.5745 -8.281761 6.977870 
1 1 1  -16   12   10 o   43.055   2.0522   43.438   2.3102   42.673   3.3926 0.7650070 4.104448 
1 1 1  -16   12   11 f   16.366   3.4309   15.924   4.1617   16.809   5.4556 -0.8857002 6.861747 
1 1 1  -16   12   12 o   10.653   3.2246   8.9067   3.9101   12.400   5.1286 -3.493633 6.449170 
1 1 1  -16   12   13 o   49.655   1.7862   51.130   2.3992   48.180   2.6470 2.950878 3.572486 
1 1 1  -16   12   14 o   30.759   2.4762   31.704   2.6366   29.814   4.1922 1.889242 4.952369 
1 1 1  -16   12   15 o   40.947   2.4653   40.947   2.4653  ?   ?       ?      ? 
1 1 1  -16   12   16 o   31.462   2.7171   31.462   2.7171  ?   ?       ?      ? 
1 1 1  -16   12   17 o   53.229   2.3594   53.229   2.3594  ?   ?       ?      ? 
1 1 1  -16   12   18 o   40.202   2.3499   40.202   2.3499  ?   ?       ?      ? 
1 1 1  -16   12   19 o   20.169   4.1740   20.169   4.1740  ?   ?       ?      ? 
1 1 1  -16   12   20 o   38.754   2.6649   38.754   2.6649  ?   ?       ?      ? 
1 1 1  -16   12   21 o   13.556   5.1371   13.556   5.1371  ?   ?       ?      ? 
1 1 1  -16   12   22 o   18.300   5.0868   18.300   5.0868  ?   ?       ?      ? 
1 1 1  -16   13    1 o   44.529   3.9635   41.858   5.7049   47.199   5.5037 -5.340847 7.926940 
1 1 1  -16   13    2 o   24.784   4.8108   22.313   5.6718   27.255   7.7721 -4.942383 9.621596 
1 1 1  -16   13    3 o   31.473   4.0965   27.818   7.0744   35.128   4.1325 -7.310221 8.192935 
1 1 1  -16   13    4 o   54.082   2.7472   52.568   3.8988   55.596   3.8713 -3.028019 5.494307 
1 1 1  -16   13    5 o   90.849   4.0411   87.580   6.3885   94.119   4.9505 -6.539047 8.082119 
1 1 1  -16   13    6 o   45.104   2.9736   40.975   4.5999   49.233   3.7695 -8.257240 5.947144 
1 1 1  -16   13    7 o   31.559   3.3139   31.958   5.0823   31.161   4.2542 0.7968693 6.627853 
1 1 1  -16   13    8 o   28.255   2.7195   27.383   3.1818   29.127   4.4111 -1.744286 5.438907 
1 1 1  -16   13    9 o   12.715   3.4650   11.931   4.2476   13.499   5.4755 -1.567943 6.929906 
1 1 1  -16   13   10 o   14.854   3.4637   15.964   4.3464   13.743   5.3942 2.221290 6.927395 
1 1 1  -16   13   11 o   11.746   3.3746   10.227   4.1617   13.264   5.3135 -3.037065 6.749249 
1 1 1  -16   13   12 o   13.638   3.5794   12.309   4.5404   14.967   5.5347 -2.658368 7.158760 
1 1 1  -16   13   13 o   25.188   2.8621   24.447   3.0181   25.929   4.8640 -1.481947 5.724297 
1 1 1  -16   13   14 o   19.468   3.4233   17.272   4.2892   21.664   5.3364 -4.392033 6.846527 
1 1 1  -16   13   15 o   16.724   3.6359   17.988   4.4716   15.460   5.7343 2.528657 7.271733 
1 1 1  -16   13   16 o   10.401   4.4650   10.401   4.4650  ?   ?       ?      ? 
1 1 1  -16   13   17 o   17.184   4.3821   17.184   4.3821  ?   ?       ?      ? 
1 1 1  -16   13   18 o   30.006   2.9120   30.006   2.9120  ?   ?       ?      ? 
1 1 1  -16   13   19 o   23.774   3.6632   23.774   3.6632  ?   ?       ?      ? 
1 1 1  -16   13   20 o   13.056   5.0587   13.056   5.0587  ?   ?       ?      ? 
1 1 1  -16   13   21 o   14.259   5.2192   14.259   5.2192  ?   ?       ?      ? 
1 1 1  -16   14    1 o   27.610   4.7149   23.211   5.8988   32.008   7.3569 -8.796253 9.429709 
1 1 1  -16   14    2 o   43.502   3.4959   42.254   4.1883   44.751   5.5987 -2.497814 6.991889 
1 1 1  -16   14    3 o   41.896   3.1462   43.017   5.3718   40.776   3.2770 2.241447 6.292451 
1 1 1  -16   14    4 o   27.210   3.0636   28.140   4.6755   26.280   3.9601 1.859432 6.127239 
1 1 1  -16   14    5 o   37.968   4.2574   38.254   6.2333   37.681   5.8008 0.5729904 8.514840 
1 1 1  -16   14    6 o   17.407   4.8951   18.261   7.2735   16.553   6.5531 1.707573 9.790109 
1 1 1  -16   14    7 o   19.389   4.0012   18.550   4.3481   20.229   6.7181 -1.679007 8.002444 
1 1 1  -16   14    8 f   18.465   3.1251   19.369   4.0763   17.562   4.7380 1.806355 6.250176 
1 1 1  -16   14    9 o   18.917   3.4355   19.098   3.8233   18.736   5.7090 0.3611584 6.870991 
1 1 1  -16   14   10 o   44.517   2.1620   46.252   2.4453   42.783   3.5661 3.468967 4.323944 
1 1 1  -16   14   11 f   55.991   2.1110   55.104   2.4569   56.878   3.4335 -1.774117 4.222001 
1 1 1  -16   14   12 o   52.267   2.1040   54.381   2.4060   50.153   3.4524 4.228050 4.208045 
1 1 1  -16   14   13 o   28.917   2.5961   28.192   2.9730   29.643   4.2569 -1.451462 5.192249 
1 1 1  -16   14   14 o   28.691   2.2106   29.239   2.7368   28.143   3.4724 1.095739 4.421266 
1 1 1  -16   14   15 f   34.751   2.4883   34.284   2.8319   35.218   4.0923 -0.9330444 4.976611 
1 1 1  -16   14   16 o   14.026   4.7501   14.026   4.7501  ?   ?       ?      ? 
1 1 1  -16   14   17 o   29.358   3.1510   29.358   3.1510  ?   ?       ?      ? 
1 1 1  -16   14   18 o   28.324   2.9818   28.324   2.9818  ?   ?       ?      ? 
1 1 1  -16   14   19 o   9.0311   4.0931   9.0311   4.0931  ?   ?       ?      ? 
1 1 1  -16   15    1 o   33.869   4.3760   31.515   5.1806   36.223   7.0539 -4.707836 8.751902 
1 1 1  -16   15    2 o   45.021   3.9690   45.561   5.4690   44.481   5.7533 1.080402 7.937932 
1 1 1  -16   15    3 o   32.918   3.8666   31.585   6.7319   34.252   3.8060 -2.666658 7.733294 
1 1 1  -16   15    4 o   26.783   4.6530   24.485   5.4294   29.081   7.5581 -4.596054 9.306040 
1 1 1  -16   15    5 o   14.664   4.5929   15.385   6.8199   13.943   6.1538 1.441744 9.185859 
1 1 1  -16   15    6 o   23.761   5.1414   27.316   7.6426   20.205   6.8795 7.111057 10.28282 
1 1 1  -16   15    7 o   32.873   3.0714   32.637   2.7125   33.108   5.5115 -0.4715652 6.142785 
1 1 1  -16   15    8 o   24.265   3.7975   25.637   3.3263   22.893   6.8278 2.744326 7.594955 
1 1 1  -16   15    9 o   37.350   3.4000   37.072   3.5506   37.627   5.7995 -0.5546150 6.800083 
1 1 1  -16   15   10 o   37.276   3.2729   37.824   2.9227   36.729   5.8570 1.094830 6.545717 
1 1 1  -16   15   11 o   39.208   3.1723   39.379   2.6659   39.037   5.7573 0.3419228 6.344595 
1 1 1  -16   15   12 o   26.888   3.6265   30.381   2.6819   23.396   6.7390 6.984856 7.253062 
1 1 1  -16   15   13 o   24.288   3.2803   25.757   3.4785   22.818   5.5625 2.939030 6.560564 
1 1 1  -16   15   14 o   22.202   3.4675   26.284   3.5879   18.121   5.9348 8.162615 6.935040 
1 1 1  -16   15   15 o   14.927   3.7924   15.817   5.0244   14.037   5.6819 1.780494 7.584777 
1 1 1  -16   15   16 o   21.228   3.7889   21.228   3.7889  ?   ?       ?      ? 
1 1 1  -16   15   17 o   14.605   5.0126   14.605   5.0126  ?   ?       ?      ? 
1 1 1  -16   15   18 o   8.5971   4.0305   8.5971   4.0305  ?   ?       ?      ? 
1 1 1  -16   16    1 o   15.853   4.7441   14.843   6.1552   16.862   7.2206 -2.019749 9.488117 
1 1 1  -16   16    2 o   15.008   4.6967   16.972   7.0747   13.044   6.1794 3.928156 9.393445 
1 1 1  -16   16    3 o   13.404   4.1561   15.096   6.6569   11.711   4.9777 3.384872 8.312175 
1 1 1  -16   16    4 o   11.957   3.9334   10.214   4.7904   13.699   6.2399 -3.485495 7.866723 
1 1 1  -16   16    5 o   16.945   4.9354   16.371   7.1209   17.519   6.8357 -1.148027 9.870809 
1 1 1  -16   16    6 o   21.204   5.2324   22.354   7.8569   20.055   6.9125 2.298922 10.46489 
1 1 1  -16   16    7 o   19.950   3.0992   21.553   3.5784   18.347   5.0612 3.205885 6.198462 
1 1 1  -16   16    8 o   27.175   2.6585   25.955   3.9841   28.395   3.5209 -2.440483 5.316958 
1 1 1  -16   16    9 f   13.447   3.4513   15.126   4.8586   11.769   4.9029 3.357005 6.902508 
1 1 1  -16   16   10 o   13.007   3.3681   14.252   4.6914   11.763   4.8340 2.489063 6.736292 
1 1 1  -16   16   11 o   16.771   3.2603   20.147   4.3834   13.395   4.8273 6.751550 6.520543 
1 1 1  -16   16   12 o   19.874   3.9466   20.126   4.2338   19.621   6.6615 0.5053978 7.893120 
1 1 1  -16   16   13 o   13.537   3.6846   14.106   4.9432   12.969   5.4652 1.136304 7.369156 
1 1 1  -16   16   14 o   16.913   3.7116   16.832   4.5258   16.993   5.8840 -0.1606369 7.423217 
1 1 1  -16   16   15 o   33.650   2.6335   32.891   3.0606   34.409   4.2865 -1.517509 5.267024 
1 1 1  -16   16   16 o   13.728   4.8645   13.728   4.8645  ?   ?       ?      ? 
1 1 1  -16   17    1 o   13.705   4.4221   10.724   5.0576   16.685   7.2554 -5.961352 8.844192 
1 1 1  -16   17    2 o   17.105   5.0718   14.370   6.5423   19.840   7.7518 -5.470064 10.14353 
1 1 1  -16   17    3 o   20.870   5.4470   18.123   7.3720   23.616   8.0209 -5.493084 10.89409 
1 1 1  -16   17    4 o   25.227   4.7609   26.733   6.1340   23.721   7.2827 3.012260 9.521725 
1 1 1  -16   17    5 o   17.560   4.6775   19.407   7.7452   15.714   5.2466 3.692889 9.354943 
1 1 1  -16   17    6 o   19.039   4.2891   16.465   4.8481   21.613   7.0768 -5.147987 8.578197 
1 1 1  -16   17    7 o   16.305   4.2196   15.965   5.0661   16.645   6.7496 -0.6800890 8.439296 
1 1 1  -16   17    8 o   12.996   3.8920   12.051   4.6636   13.942   6.2323 -1.891438 7.784050 
1 1 1  -16   17    9 o   19.590   4.0571   22.609   4.2462   16.571   6.9145 6.038809 8.114219 
1 1 1  -16   17   10 o   21.128   4.2423   21.501   4.3020   20.756   7.3131 0.7448254 8.484619 
1 1 1  -16   17   11 o   12.380   3.6761   12.261   4.4515   12.499   5.8513 -0.2381649 7.352111 
1 1 1  -16   17   12 o   15.847   4.0000   15.102   4.5502   16.592   6.5799 -1.489763 7.999953 
1 1 1  -16   17   13 o   17.327   3.7308   19.466   4.6436   15.189   5.8407 4.277369 7.461686 
1 1 1  -16   18    3 o   13.322   4.3851   14.997   6.7244   11.648   5.6301 3.349060 8.770175 
1 1 1  -16   18    4 o   16.021   4.5249   17.496   6.3728   14.547   6.4254 2.949126 9.049766 
1 1 1  -16   18    5 o   16.066   4.5071   17.928   6.4454   14.204   6.3020 3.724028 9.014293 
1 1 1  -16   18    6 o   13.304   4.1779   13.193   5.7244   13.414   6.0870 -0.2204256 8.355848 
1 1 1  -16   18    7 o   18.891   4.1063   21.484   4.6932   16.297   6.7395 5.186752 8.212641 
1 1 1  -16   18    8 o   23.191   3.4608   25.221   3.6324   21.161   5.8918 4.060125 6.921534 
1 1 1  -15  -30    1 o   17.612   5.3264  ?   ?    17.612   5.3264      ?      ? 
1 1 1  -15  -30    2 f   10.482   4.7235  ?   ?    10.482   4.7235      ?      ? 
1 1 1  -15  -30    3 o   10.205   4.6939  ?   ?    10.205   4.6939      ?      ? 
1 1 1  -15  -29    1 o   14.254   5.2352  ?   ?    14.254   5.2352      ?      ? 
1 1 1  -15  -29    2 o   17.016   5.4244  ?   ?    17.016   5.4244      ?      ? 
1 1 1  -15  -29    3 o   23.549   4.5998  ?   ?    23.549   4.5998      ?      ? 
1 1 1  -15  -29    4 o   12.702   5.0195  ?   ?    12.702   5.0195      ?      ? 
1 1 1  -15  -29    5 o   19.578   5.0997  ?   ?    19.578   5.0997      ?      ? 
1 1 1  -15  -28    1 o   15.245   5.1036  ?   ?    15.245   5.1036      ?      ? 
1 1 1  -15  -28    2 o   17.260   5.6268  ?   ?    17.260   5.6268      ?      ? 
1 1 1  -15  -28    3 o   20.678   4.8507  ?   ?    20.678   4.8507      ?      ? 
1 1 1  -15  -28    4 o   15.255   5.2028  ?   ?    15.255   5.2028      ?      ? 
1 1 1  -15  -28    5 o   17.736   4.9349  ?   ?    17.736   4.9349      ?      ? 
1 1 1  -15  -28    6 o   15.351   3.5163   10.946   5.0086   19.756   4.9369 -8.809892 7.032692 
1 1 1  -15  -28    7 o   18.182   3.8705   17.128   5.5777   19.237   5.3677 -2.108599 7.741040 
1 1 1  -15  -28    8 o   21.116   4.2975   21.386   7.0540   20.847   4.9107 0.5390320 8.595011 
1 1 1  -15  -27    1 f   31.457   3.2778  ?   ?    31.457   3.2778      ?      ? 
1 1 1  -15  -27    2 o   13.245   4.6968  ?   ?    13.245   4.6968      ?      ? 
1 1 1  -15  -27    3 o   12.979   4.8835  ?   ?    12.979   4.8835      ?      ? 
1 1 1  -15  -27    4 o   14.516   4.9583  ?   ?    14.516   4.9583      ?      ? 
1 1 1  -15  -27    5 o   8.9821   4.0797  ?   ?    8.9821   4.0797      ?      ? 
1 1 1  -15  -27    6 f   20.518   3.6099   23.047   5.5076   17.989   4.6682 5.057489 7.219827 
1 1 1  -15  -27    7 o   30.489   2.8371   34.845   3.9947   26.133   4.0297 8.711895 5.674160 
1 1 1  -15  -27    8 o   19.291   4.3354   20.722   6.9325   17.860   5.2079 2.861738 8.670736 
1 1 1  -15  -27    9 o   18.479   4.4801   14.034   6.1875   22.925   6.4806 -8.890274 8.960117 
1 1 1  -15  -26    1 o   11.117   4.4322  ?   ?    11.117   4.4322      ?      ? 
1 1 1  -15  -26    2 o   12.342   4.8278  ?   ?    12.342   4.8278      ?      ? 
1 1 1  -15  -26    3 o   8.8019   4.0744  ?   ?    8.8019   4.0744      ?      ? 
1 1 1  -15  -26    4 o   34.944   2.7980  ?   ?    34.944   2.7980      ?      ? 
1 1 1  -15  -26    5 o   14.480   4.9080  ?   ?    14.480   4.9080      ?      ? 
1 1 1  -15  -26    6 o   17.324   3.7110   16.159   5.7830   18.488   4.6521 -2.329027 7.421977 
1 1 1  -15  -26    7 o   10.875   3.1607   9.5872   4.2513   12.163   4.6783 -2.576263 6.321335 
1 1 1  -15  -26    8 o   20.063   3.4669   24.223   5.0064   15.904   4.7974 8.318765 6.933858 
1 1 1  -15  -26    9 o   29.538   3.3967   30.833   5.8882   28.243   3.3883 2.590094 6.793430 
1 1 1  -15  -26   10 o   11.999   3.8230   12.862   6.0147   11.136   4.7207 1.726091 7.645985 
1 1 1  -15  -26   11 o   15.138   4.0773   15.738   6.4320   14.538   5.0125 1.200622 8.154555 
1 1 1  -15  -25    1 o   11.997   4.6552  ?   ?    11.997   4.6552      ?      ? 
1 1 1  -15  -25    2 o   9.5619   4.1660  ?   ?    9.5619   4.1660      ?      ? 
1 1 1  -15  -25    3 o   18.450   4.2950  ?   ?    18.450   4.2950      ?      ? 
1 1 1  -15  -25    4 o   24.664   3.3001  ?   ?    24.664   3.3001      ?      ? 
1 1 1  -15  -25    5 o   26.950   3.2485  ?   ?    26.950   3.2485      ?      ? 
1 1 1  -15  -25    6 o   56.470   2.2544   59.256   3.6109   53.684   2.7003 5.572594 4.508895 
1 1 1  -15  -25    7 o   46.975   2.1911   48.365   3.4745   45.585   2.6707 2.779659 4.382289 
1 1 1  -15  -25    8 o   28.580   2.5152   30.752   3.7638   26.408   3.3375 4.344196 5.030429 
1 1 1  -15  -25    9 o   30.216   2.6461   29.925   3.9183   30.506   3.5573 -0.5803757 5.292176 
1 1 1  -15  -25   10 o   26.486   3.7056   26.207   6.4066   26.766   3.7257 -0.5589771 7.411168 
1 1 1  -15  -25   11 o   14.768   4.0314   17.232   6.5543   12.304   4.6958 4.928429 8.062781 
1 1 1  -15  -25   12 o   13.118   3.8044   13.070   5.8246   13.166   4.8959 -0.9607887E-01 7.608876 
1 1 1  -15  -25   13 o   14.240   3.8811   12.617   5.9147   15.863   5.0266 -3.246033 7.762156 
1 1 1  -15  -24    1 o   36.367   2.6503  ?   ?    36.367   2.6503      ?      ? 
1 1 1  -15  -24    2 o   34.226   2.7503  ?   ?    34.226   2.7503      ?      ? 
1 1 1  -15  -24    3 o   56.914   2.3690  ?   ?    56.914   2.3690      ?      ? 
1 1 1  -15  -24    4 o   77.293   2.7823  ?   ?    77.293   2.7823      ?      ? 
1 1 1  -15  -24    5 o   37.011   2.6175  ?   ?    37.011   2.6175      ?      ? 
1 1 1  -15  -24    6 o   33.775   2.2997   35.245   3.7313   32.305   2.6891 2.940216 4.599344 
1 1 1  -15  -24    7 o   25.603   2.6582   25.938   4.2364   25.268   3.2120 0.6698895 5.316415 
1 1 1  -15  -24    8 o   17.234   3.4928   20.113   5.2651   14.355   4.5911 5.758307 6.985659 
1 1 1  -15  -24    9 o   36.670   2.2012   34.700   3.5987   38.640   2.5356 -3.940380 4.402304 
1 1 1  -15  -24   10 o   28.973   3.3111   27.324   5.8675   30.621   3.0701 -3.297112 6.622176 
1 1 1  -15  -24   11 o   23.190   3.8264   23.967   6.3998   22.413   4.1963 1.553761 7.652889 
1 1 1  -15  -24   12 o   14.521   4.1021   17.680   6.9711   11.362   4.3256 6.317503 8.204123 
1 1 1  -15  -24   13 o   16.527   3.9933   17.470   6.4875   15.585   4.6580 1.884127 7.986555 
1 1 1  -15  -24   14 o   15.878   3.8940   15.882   6.2838   15.874   4.6006 0.8357048E-02 7.787917 
1 1 1  -15  -23    1 o   24.893   3.1667  ?   ?    24.893   3.1667      ?      ? 
1 1 1  -15  -23    2 o   25.206   3.1597  ?   ?    25.206   3.1597      ?      ? 
1 1 1  -15  -23    3 o   30.420   2.7388  ?   ?    30.420   2.7388      ?      ? 
1 1 1  -15  -23    4 o   68.512   2.5457  ?   ?    68.512   2.5457      ?      ? 
1 1 1  -15  -23    5 o   16.243   4.4485  ?   ?    16.243   4.4485      ?      ? 
1 1 1  -15  -23    6 o   32.030   2.6690  ?   ?    32.030   2.6690      ?      ? 
1 1 1  -15  -23    7 o   41.701   2.0116   43.780   3.1578   39.622   2.4929 4.157558 4.023217 
1 1 1  -15  -23    8 o   14.392   3.4812   19.847   5.7867   8.9356   3.8715 10.91180 6.962384 
1 1 1  -15  -23    9 o   30.244   2.5896   31.577   3.5210   28.911   3.7981 2.665813 5.179110 
1 1 1  -15  -23   10 o   33.766   2.0959   36.227   3.4421   31.306   2.3924 4.921080 4.191808 
1 1 1  -15  -23   11 o   21.950   3.6519   20.287   6.4052   23.613   3.5100 -3.326372 7.303867 
1 1 1  -15  -23   12 o   48.321   2.7869   48.523   4.9545   48.120   2.5534 0.4030533 5.573734 
1 1 1  -15  -23   13 o   31.131   3.5214   27.754   5.7600   34.507   4.0527 -6.753731 7.042830 
1 1 1  -15  -23   14 o   23.292   3.8729   24.612   6.9719   21.972   3.3751 2.639681 7.745874 
1 1 1  -15  -23   15 o   22.126   3.5543   21.032   6.4437   23.219   3.0016 -2.186605 7.108552 
1 1 1  -15  -22    1 o   39.417   2.8193  ?   ?    39.417   2.8193      ?      ? 
1 1 1  -15  -22    2 o   40.832   2.2965  ?   ?    40.832   2.2965      ?      ? 
1 1 1  -15  -22    3 o   54.734   2.3885  ?   ?    54.734   2.3885      ?      ? 
1 1 1  -15  -22    4 o   52.359   2.2266  ?   ?    52.359   2.2266      ?      ? 
1 1 1  -15  -22    5 o   10.291   4.0872  ?   ?    10.291   4.0872      ?      ? 
1 1 1  -15  -22    6 o   29.745   2.6529  ?   ?    29.745   2.6529      ?      ? 
1 1 1  -15  -22    7 o   15.635   3.3445   15.219   5.2178   16.050   4.1854 -0.8310690 6.689031 
1 1 1  -15  -22    8 f   24.760   2.7943   22.929   4.3611   26.591   3.4947 -3.661169 5.588567 
1 1 1  -15  -22    9 o   23.605   2.5923   25.522   3.8227   21.688   3.5025 3.833052 5.184649 
1 1 1  -15  -22   10 o   41.270   2.0168   43.930   3.3161   38.610   2.2964 5.319603 4.033628 
1 1 1  -15  -22   11 o   28.522   2.4394   31.141   3.7009   25.903   3.1788 5.238190 4.878704 
1 1 1  -15  -22   12 f   26.510   2.9525   30.443   4.7357   22.578   3.5275 7.865393 5.905074 
1 1 1  -15  -22   13 o   28.281   3.5838   27.959   6.5453   28.604   2.9210 -0.6449242 7.167523 
1 1 1  -15  -22   14 o   14.943   3.7595   16.383   6.0957   13.503   4.4020 2.880451 7.518970 
1 1 1  -15  -22   15 o   12.732   3.6072   15.430   6.0024   10.035   4.0025 5.394924 7.214469 
1 1 1  -15  -22   16 o   12.242   3.4957   12.383   5.7174   12.101   4.0240 0.2823105 6.991480 
1 1 1  -15  -21    1 o  104.186   3.3267  ?   ?   104.186   3.3267      ?      ? 
1 1 1  -15  -21    2 o  125.777   3.9963  ?   ?   125.777   3.9963      ?      ? 
1 1 1  -15  -21    3 o   88.897   2.9998  ?   ?    88.897   2.9998      ?      ? 
1 1 1  -15  -21    4 o   56.428   2.1046  ?   ?    56.428   2.1046      ?      ? 
1 1 1  -15  -21    5 o   84.566   2.8334  ?   ?    84.566   2.8334      ?      ? 
1 1 1  -15  -21    6 o   61.568   2.3172  ?   ?    61.568   2.3172      ?      ? 
1 1 1  -15  -21    7 o   49.359   1.9299   49.779   3.2610   48.939   2.0649 0.8401985 3.859823 
1 1 1  -15  -21    8 o   32.428   2.0324   35.211   3.1614   29.645   2.5548 5.566303 4.064719 
1 1 1  -15  -21    9 o   52.463   2.0920   54.461   3.4411   50.465   2.3802 3.995815 4.184080 
1 1 1  -15  -21   10 o   12.454   3.3618   13.150   5.2600   11.757   4.1880 1.392629 6.723615 
1 1 1  -15  -21   11 o   29.519   2.4684   29.161   3.6244   29.876   3.3520 -0.7150707 4.936847 
1 1 1  -15  -21   12 o   14.651   3.5702   16.769   5.8955   12.533   4.0283 4.236039 7.140331 
1 1 1  -15  -21   13 o   25.247   3.3756   25.736   6.1149   24.758   2.8611 0.9782352 6.751125 
1 1 1  -15  -21   14 o   19.825   3.6371   17.750   6.0260   21.899   4.0745 -4.149817 7.274206 
1 1 1  -15  -21   15 o   18.001   3.5247   20.012   5.9936   15.990   3.7109 4.021788 7.049388 
1 1 1  -15  -21   16 o   23.405   3.8232   23.834   5.8493   22.977   4.9249 0.8568668 7.646468 
1 1 1  -15  -21   17 o   10.665   3.4403   13.032   5.8208   8.2981   3.6688 4.734369 6.880536 
1 1 1  -15  -20    1 o   22.936   3.2014  ?   ?    22.936   3.2014      ?      ? 
1 1 1  -15  -20    2 o   95.058   3.6038  ?   ?    95.058   3.6038      ?      ? 
1 1 1  -15  -20    3 o   39.248   2.4001  ?   ?    39.248   2.4001      ?      ? 
1 1 1  -15  -20    4 o   23.500   2.8811  ?   ?    23.500   2.8811      ?      ? 
1 1 1  -15  -20    5 o   23.913   2.8797  ?   ?    23.913   2.8797      ?      ? 
1 1 1  -15  -20    6 o   79.984   2.7028  ?   ?    79.984   2.7028      ?      ? 
1 1 1  -15  -20    7 o   53.258   2.2335  ?   ?    53.258   2.2335      ?      ? 
1 1 1  -15  -20    8 o   41.771   1.8325   42.546   2.9465   40.995   2.1795 1.551132 3.664987 
1 1 1  -15  -20    9 o   16.432   2.9652   15.393   4.7730   17.471   3.5196 -2.077699 5.930371 
1 1 1  -15  -20   10 o   11.280   3.0755   12.100   4.6421   10.460   4.0355 1.639771 6.151009 
1 1 1  -15  -20   11 o   10.996   3.0661   11.058   4.5916   10.934   4.0646 0.1242781 6.132194 
1 1 1  -15  -20   12 o   23.096   2.5041   22.985   4.2722   23.206   2.6134 -0.2211685 5.008106 
1 1 1  -15  -20   13 o   35.199   2.4902   32.959   4.4388   37.438   2.2587 -4.479546 4.980386 
1 1 1  -15  -20   14 o   17.278   3.6138   17.617   6.3399   16.940   3.4705 0.6777306 7.227592 
1 1 1  -15  -20   15 o   12.874   3.5134   12.457   5.3081   13.290   4.6045 -0.8329306 7.026865 
1 1 1  -15  -20   16 o   27.808   3.0198   28.104   5.5329   27.512   2.4213 0.5916214 6.039507 
1 1 1  -15  -20   17 o   33.565   2.7585   36.363   4.5516   30.767   3.1175 5.595865 5.516911 
1 1 1  -15  -20   18 o   24.919   3.4976   24.507   6.4997   25.332   2.5861 -0.8245964 6.995230 
1 1 1  -15  -19    1 o   96.302   3.3504  ?   ?    96.302   3.3504      ?      ? 
1 1 1  -15  -19    2 f   12.678   4.2929  ?   ?    12.678   4.2929      ?      ? 
1 1 1  -15  -19    3 o   49.419   2.1680  ?   ?    49.419   2.1680      ?      ? 
1 1 1  -15  -19    4 o   10.060   3.9484  ?   ?    10.060   3.9484      ?      ? 
1 1 1  -15  -19    5 o   68.003   2.7147  ?   ?    68.003   2.7147      ?      ? 
1 1 1  -15  -19    6 o   71.824   2.5427  ?   ?    71.824   2.5427      ?      ? 
1 1 1  -15  -19    7 f   66.219   2.3720  ?   ?    66.219   2.3720      ?      ? 
1 1 1  -15  -19    8 o   67.548   2.1432   69.160   3.5610   65.937   2.3857 3.223579 4.286302 
1 1 1  -15  -19    9 o   14.442   3.1790   16.569   4.4781   12.315   4.5135 4.254269 6.358037 
1 1 1  -15  -19   10 o   16.194   3.0650   19.267   4.7891   13.121   3.8264 6.146342 6.130037 
1 1 1  -15  -19   11 o   20.432   2.8338   19.738   4.9015   21.126   2.8455 -1.387817 5.667530 
1 1 1  -15  -19   12 o   29.749   2.1653   31.349   3.7237   28.149   2.2108 3.199923 4.330541 
1 1 1  -15  -19   13 o   46.871   2.5161   47.850   4.4436   45.892   2.3616 1.958260 5.032212 
1 1 1  -15  -19   14 o   18.039   3.4427   22.773   5.8646   13.306   3.6078 9.466831 6.885458 
1 1 1  -15  -19   15 o   9.0846   2.9196   9.8419   4.7312   8.3272   3.4222 1.514654 5.839129 
1 1 1  -15  -19   16 o   33.997   2.8986   36.151   5.0121   31.842   2.9130 4.308836 5.797178 
1 1 1  -15  -19   17 o   19.931   3.3231   21.614   5.7901   18.248   3.2630 3.366270 6.646277 
1 1 1  -15  -19   18 o   18.337   4.9236   19.818   6.7627   16.856   7.1579 2.962481 9.847263 
1 1 1  -15  -19   19 o   13.322   5.6436   13.322   5.6436  ?   ?       ?      ? 
1 1 1  -15  -18    1 o   99.604   3.4693  ?   ?    99.604   3.4693      ?      ? 
1 1 1  -15  -18    2 o   51.721   2.0373  ?   ?    51.721   2.0373      ?      ? 
1 1 1  -15  -18    3 o  101.258   4.5762  ?   ?   101.258   4.5762      ?      ? 
1 1 1  -15  -18    4 o   71.712   2.4550  ?   ?    71.712   2.4550      ?      ? 
1 1 1  -15  -18    5 o  111.524   4.0515  ?   ?   111.524   4.0515      ?      ? 
1 1 1  -15  -18    6 o   23.808   2.6345  ?   ?    23.808   2.6345      ?      ? 
1 1 1  -15  -18    7 o   35.618   2.0726  ?   ?    35.618   2.0726      ?      ? 
1 1 1  -15  -18    8 o   11.232   3.6903  ?   ?    11.232   3.6903      ?      ? 
1 1 1  -15  -18    9 o   20.780   1.9563   20.628   2.8488   20.932   2.6820 -0.3036690 3.912613 
1 1 1  -15  -18   10 o   18.111   2.3234   17.787   3.8138   18.435   2.6548 -0.6474285 4.646875 
1 1 1  -15  -18   11 o   28.015   1.7595   29.273   2.7174   26.756   2.2359 2.517057 3.519005 
1 1 1  -15  -18   12 o   43.917   1.9307   45.064   3.3488   42.771   1.9226 2.292362 3.861465 
1 1 1  -15  -18   13 o   43.230   1.9428   45.017   3.3329   41.443   1.9975 3.573769 3.885636 
1 1 1  -15  -18   14 o   16.899   3.3354   17.937   5.8833   15.860   3.1441 2.077508 6.670703 
1 1 1  -15  -18   15 o   23.564   2.8681   27.566   5.1357   19.561   2.5554 8.005037 5.736296 
1 1 1  -15  -18   16 o   15.728   3.5893   20.147   6.2383   11.309   3.5520 8.838128 7.178701 
1 1 1  -15  -18   17 o   15.524   3.4794   15.967   6.1841   15.081   3.1911 0.8861446 6.958888 
1 1 1  -15  -18   18 o   18.871   4.4416   21.440   6.4418   16.302   6.1167 5.138071 8.883172 
1 1 1  -15  -18   19 o   14.481   4.3074   13.395   5.8123   15.567   6.3586 -2.172089 8.614773 
1 1 1  -15  -18   20 o   22.715   5.9539   22.715   5.9539  ?   ?       ?      ? 
1 1 1  -15  -17    1 o   32.240   1.8898  ?   ?    32.240   1.8898      ?      ? 
1 1 1  -15  -17    2 f   94.676   3.0447  ?   ?    94.676   3.0447      ?      ? 
1 1 1  -15  -17    3 o  127.691   4.1639  ?   ?   127.691   4.1639      ?      ? 
1 1 1  -15  -17    4 f   30.897   1.8738  ?   ?    30.897   1.8738      ?      ? 
1 1 1  -15  -17    5 o   51.054   1.8834  ?   ?    51.054   1.8834      ?      ? 
1 1 1  -15  -17    6 o   62.354   2.1195  ?   ?    62.354   2.1195      ?      ? 
1 1 1  -15  -17    7 o   64.867   2.1404  ?   ?    64.867   2.1404      ?      ? 
1 1 1  -15  -17    8 o   64.387   2.1349  ?   ?    64.387   2.1349      ?      ? 
1 1 1  -15  -17    9 o   62.737   1.7690   62.784   2.8194   62.690   2.1373 0.9463120E-01 3.537933 
1 1 1  -15  -17   10 o   38.149   1.4323   39.991   2.2475   36.306   1.7760 3.684895 2.864524 
1 1 1  -15  -17   11 o   51.018   1.4913   54.589   2.2100   47.446   2.0027 7.142727 2.982500 
1 1 1  -15  -17   12 o   52.608   1.5727   51.381   2.5570   53.834   1.8317 -2.453541 3.145377 
1 1 1  -15  -17   13 o   72.037   2.0615   73.041   3.1681   71.032   2.6387 2.008461 4.123057 
1 1 1  -15  -17   14 o   58.371   2.2662   58.676   3.8681   58.067   2.3625 0.6095924 4.532499 
1 1 1  -15  -17   15 o   27.844   1.8321   32.138   2.8006   23.551   2.3627 8.587452 3.664117 
1 1 1  -15  -17   16 o   20.563   2.7542   22.014   4.9614   19.113   2.3934 2.901300 5.508493 
1 1 1  -15  -17   17 o   38.465   2.3229   43.337   4.0926   33.592   2.1987 9.744297 4.645797 
1 1 1  -15  -17   18 o   26.103   3.4031   38.343   3.6844   13.862   5.7228 24.48031 6.806273 
1 1 1  -15  -17   19 o   20.365   3.3789   29.512   4.7789   11.218   4.7781 18.29360 6.757827 
1 1 1  -15  -17   20 o   12.432   3.5885   14.157   5.4675   10.708   4.6492 3.448926 7.176963 
1 1 1  -15  -17   21 f   15.938   3.7269   20.667   5.5891   11.208   4.9316 9.459217 7.453782 
1 1 1  -15  -16    1 o   77.770   2.0896   75.910   3.3910   79.631   2.4426 -3.721153 4.179123 
1 1 1  -15  -16    2 o   76.240   2.5301  ?   ?    76.240   2.5301      ?      ? 
1 1 1  -15  -16    3 o   99.511   3.2950  ?   ?    99.511   3.2950      ?      ? 
1 1 1  -15  -16    4 o   93.649   2.9160  ?   ?    93.649   2.9160      ?      ? 
1 1 1  -15  -16    5 o   83.797   2.6853  ?   ?    83.797   2.6853      ?      ? 
1 1 1  -15  -16    6 o  146.075   4.5246  ?   ?   146.075   4.5246      ?      ? 
1 1 1  -15  -16    7 f   28.008   1.8258  ?   ?    28.008   1.8258      ?      ? 
1 1 1  -15  -16    8 o   77.046   2.4045  ?   ?    77.046   2.4045      ?      ? 
1 1 1  -15  -16    9 o   92.573   2.8601  ?   ?    92.573   2.8601      ?      ? 
1 1 1  -15  -16   10 o   28.535   1.4900   30.512   2.2157   26.557   1.9927 3.955122 2.980001 
1 1 1  -15  -16   11 f   44.170   1.3636   44.090   2.1851   44.251   1.6318 -0.1609688 2.727216 
1 1 1  -15  -16   12 o   48.997   1.4000   50.031   2.2096   47.963   1.7199 2.068020 2.800041 
1 1 1  -15  -16   13 o   41.781   1.4296   43.632   2.0912   39.931   1.9497 3.701019 2.859101 
1 1 1  -15  -16   14 o   40.652   1.3671   41.356   2.2338   39.949   1.5766 1.407032 2.734119 
1 1 1  -15  -16   15 o   20.873   2.0336   22.310   3.3180   19.436   2.3520 2.873882 4.067106 
1 1 1  -15  -16   16 o   12.174   3.2524   13.429   4.8817   10.919   4.2990 2.510551 6.504832 
1 1 1  -15  -16   17 o   25.400   3.2798   30.662   3.2621   20.137   5.6909 10.52512 6.559516 
1 1 1  -15  -16   18 o   13.961   3.4567   15.951   5.0451   11.972   4.7266 3.979841 6.913331 
1 1 1  -15  -16   19 o   15.819   3.6899   17.310   5.5110   14.328   4.9084 2.981467 7.379880 
1 1 1  -15  -16   20 o   17.701   3.4504   23.563   4.8530   11.838   4.9061 11.72509 6.900838 
1 1 1  -15  -16   21 o   19.633   3.3086   26.112   3.8493   13.153   5.3824 12.95851 6.617214 
1 1 1  -15  -16   22 o   16.423   4.0127   17.327   5.7140   15.519   5.6353 1.807374 8.025306 
1 1 1  -15  -15    1 o   45.092   1.4960   39.345   2.4483   50.839   1.7197 -11.49386 2.991931 
1 1 1  -15  -15    2 o   53.241   2.3121  ?   ?    53.241   2.3121      ?      ? 
1 1 1  -15  -15    3 o  201.165   6.7427  ?   ?   201.165   6.7427      ?      ? 
1 1 1  -15  -15    4 o  115.583   3.6081  ?   ?   115.583   3.6081      ?      ? 
1 1 1  -15  -15    5 o   79.069   2.6001  ?   ?    79.069   2.6001      ?      ? 
1 1 1  -15  -15    6 o   80.841   2.5312  ?   ?    80.841   2.5312      ?      ? 
1 1 1  -15  -15    7 o  114.055   3.6732  ?   ?   114.055   3.6732      ?      ? 
1 1 1  -15  -15    8 o  187.312   6.8502  ?   ?   187.312   6.8502      ?      ? 
1 1 1  -15  -15    9 o   70.438   2.1746  ?   ?    70.438   2.1746      ?      ? 
1 1 1  -15  -15   10 o   64.355   2.2280  ?   ?    64.355   2.2280      ?      ? 
1 1 1  -15  -15   11 o  101.795   2.6918  109.620   3.9347   93.969   3.6743 15.65075 5.383559 
1 1 1  -15  -15   12 o   35.557   1.3327   35.226   2.0152   35.888   1.7446 -0.6615906 2.665471 
1 1 1  -15  -15   13 o   24.920   1.3520   25.013   2.1115   24.828   1.6891 0.1846142 2.704027 
1 1 1  -15  -15   14 o   16.567   1.8008   19.091   2.5329   14.043   2.5605 5.047118 3.601680 
1 1 1  -15  -15   15 o   31.378   1.6896   32.760   2.8342   29.995   1.8400 2.764872 3.379121 
1 1 1  -15  -15   16 f   32.182   1.7382   32.081   2.9264   32.283   1.8767 -0.2025146 3.476463 
1 1 1  -15  -15   17 o   15.419   3.1959   14.031   4.7061   16.806   4.3252 -2.774825 6.391772 
1 1 1  -15  -15   18 o   10.221   3.0925   10.718   4.5430   9.7247   4.1972 0.9930420 6.185037 
1 1 1  -15  -15   19 o   36.223   3.5253   53.596   3.5308   18.850   6.1027 34.74526 7.050535 
1 1 1  -15  -15   20 o   32.112   3.7477   32.112   3.7477  ?   ?       ?      ? 
1 1 1  -15  -15   21 o   15.721   4.0221   14.560   5.2799   16.883   6.0689 -2.323673 8.044217 
1 1 1  -15  -15   22 o   33.933   3.2455   33.933   3.2455  ?   ?       ?      ? 
1 1 1  -15  -15   23 o   11.677   3.5517   12.111   5.2927   11.244   4.7375 0.8676043 7.103346 
1 1 1  -15  -14    1 o  122.396   3.0306  126.520   4.9421  118.272   3.5092 8.248192 6.061254 
1 1 1  -15  -14    2 o   24.734   1.3222   25.795   1.8485   23.673   1.8910 2.121567 2.644390 
1 1 1  -15  -14    3 o   99.075   3.3146  ?   ?    99.075   3.3146      ?      ? 
1 1 1  -15  -14    4 o   14.990   2.8686  ?   ?    14.990   2.8686      ?      ? 
1 1 1  -15  -14    5 o   76.147   2.7298  ?   ?    76.147   2.7298      ?      ? 
1 1 1  -15  -14    6 o   53.298   1.7773  ?   ?    53.298   1.7773      ?      ? 
1 1 1  -15  -14    7 o   22.982   1.7901  ?   ?    22.982   1.7901      ?      ? 
1 1 1  -15  -14    8 o  104.682   3.5081  ?   ?   104.682   3.5081      ?      ? 
1 1 1  -15  -14    9 o   57.459   1.9791  ?   ?    57.459   1.9791      ?      ? 
1 1 1  -15  -14   10 o  166.677   5.8879  ?   ?   166.677   5.8879      ?      ? 
1 1 1  -15  -14   11 o   27.028   1.4956  ?   ?    27.028   1.4956      ?      ? 
1 1 1  -15  -14   12 o   78.041   1.9159   77.710   3.1492   78.373   2.1828 -0.6624451 3.831775 
1 1 1  -15  -14   13 f   52.295   1.5678   57.246   2.2684   47.343   2.1646 9.902893 3.135502 
1 1 1  -15  -14   14 o   48.208   1.5214   54.417   2.1068   41.999   2.1954 12.41843 3.042703 
1 1 1  -15  -14   15 o   57.692   1.5960   57.087   2.5786   58.298   1.8816 -1.211021 3.192092 
1 1 1  -15  -14   16 o   36.449   1.5362   40.293   2.4970   32.606   1.7901 7.687019 3.072346 
1 1 1  -15  -14   17 o   26.058   2.6511   33.045   2.6383   19.071   4.5992 13.97446 5.302187 
1 1 1  -15  -14   18 o   19.909   2.9835   27.409   3.2944   12.410   4.9752 14.99868 5.967041 
1 1 1  -15  -14   19 o   26.627   3.1732   30.163   3.7684   23.091   5.1065 7.072889 6.346468 
1 1 1  -15  -14   20 o   10.744   4.6462   10.744   4.6462  ?   ?       ?      ? 
1 1 1  -15  -14   21 o   24.779   3.2079   33.037   3.6665   16.522   5.2649 16.51522 6.415752 
1 1 1  -15  -14   22 o   15.760   3.6296   19.411   5.4648   12.109   4.7781 7.302204 7.259128 
1 1 1  -15  -14   23 o   14.438   3.8200   16.985   5.9021   11.891   4.8513 5.093293 7.639991 
1 1 1  -15  -13    1 f   29.658   1.2239   30.242   1.8673   29.074   1.5826 1.167673 2.447752 
1 1 1  -15  -13    2 o   77.480   1.9536   78.926   3.1380   76.033   2.3279 2.893250 3.907175 
1 1 1  -15  -13    3 o   90.234   2.6847  ?   ?    90.234   2.6847      ?      ? 
1 1 1  -15  -13    4 o   57.076   1.9063  ?   ?    57.076   1.9063      ?      ? 
1 1 1  -15  -13    5 o   88.724   2.9058  ?   ?    88.724   2.9058      ?      ? 
1 1 1  -15  -13    6 o   88.103   2.6136  ?   ?    88.103   2.6136      ?      ? 
1 1 1  -15  -13    7 o   18.158   1.7811  ?   ?    18.158   1.7811      ?      ? 
1 1 1  -15  -13    8 o   26.509   1.5484  ?   ?    26.509   1.5484      ?      ? 
1 1 1  -15  -13    9 o   13.359   2.0897  ?   ?    13.359   2.0897      ?      ? 
1 1 1  -15  -13   10 o   65.828   2.1044  ?   ?    65.828   2.1044      ?      ? 
1 1 1  -15  -13   11 o   89.172   2.5880  ?   ?    89.172   2.5880      ?      ? 
1 1 1  -15  -13   12 o   45.378   1.7576  ?   ?    45.378   1.7576      ?      ? 
1 1 1  -15  -13   13 o   70.437   1.8835   75.816   2.8274   65.059   2.4892 10.75648 3.766984 
1 1 1  -15  -13   14 o   45.492   1.3268   44.994   2.0089   45.990   1.7336 -0.9954491 2.653515 
1 1 1  -15  -13   15 o   6.6827   2.0008   7.1860   3.1206   6.1793   2.5051 1.006724 4.001697 
1 1 1  -15  -13   16 o   63.941   2.0397   68.337   3.3247   59.545   2.3638 8.791538 4.079350 
1 1 1  -15  -13   17 o   37.262   2.0358   38.736   2.6829   35.787   3.0627 2.949501 4.071658 
1 1 1  -15  -13   18 o   42.565   2.2263   44.866   3.1151   40.264   3.1815 4.601345 4.452606 
1 1 1  -15  -13   19 o   44.934   2.2088   47.365   3.1562   42.504   3.0910 4.861286 4.417678 
1 1 1  -15  -13   20 f   23.396   2.7818   25.650   3.6207   21.141   4.2241 4.509691 5.563542 
1 1 1  -15  -13   21 o   26.784   2.8538   29.884   3.6007   23.685   4.4284 6.198904 5.707501 
1 1 1  -15  -13   22 o   22.492   3.8148   22.771   4.9000   22.213   5.8481 0.5571117 7.629555 
1 1 1  -15  -13   23 o   21.230   3.7614   25.074   5.1099   17.385   5.5210 7.689011 7.522850 
1 1 1  -15  -13   24 o   18.479   3.8600   23.399   5.5287   13.559   5.3881 9.839596 7.720024 
1 1 1  -15  -12    1 o   73.082   2.1020   77.496   3.3459   68.667   2.5451 8.828621 4.203909 
1 1 1  -15  -12    2 o   60.106   1.6390   56.969   2.7040   63.244   1.8531 -6.275162 3.277996 
1 1 1  -15  -12    3 o   53.556   1.3923   55.072   2.2064   52.040   1.6986 3.031979 2.784509 
1 1 1  -15  -12    4 o  117.138   3.5045  ?   ?   117.138   3.5045      ?      ? 
1 1 1  -15  -12    5 o   83.836   3.6655  ?   ?    83.836   3.6655      ?      ? 
1 1 1  -15  -12    6 o   49.021   1.5215  ?   ?    49.021   1.5215      ?      ? 
1 1 1  -15  -12    7 o   39.804   1.5138  ?   ?    39.804   1.5138      ?      ? 
1 1 1  -15  -12    8 o   42.299   1.5744  ?   ?    42.299   1.5744      ?      ? 
1 1 1  -15  -12    9 f  180.981   7.9775  ?   ?   180.981   7.9775      ?      ? 
1 1 1  -15  -12   10 o   65.441   2.3165  ?   ?    65.441   2.3165      ?      ? 
1 1 1  -15  -12   11 o   37.888   1.2227  ?   ?    37.888   1.2227      ?      ? 
1 1 1  -15  -12   12 o   47.020   1.7013  ?   ?    47.020   1.7013      ?      ? 
1 1 1  -15  -12   13 o   36.298   1.3063  ?   ?    36.298   1.3063      ?      ? 
1 1 1  -15  -12   14 o   73.250   2.0265   80.764   2.8745   65.736   2.8573 15.02792 4.053024 
1 1 1  -15  -12   15 o   39.141   1.0916   39.901   1.7345   38.380   1.3258 1.521412 2.183185 
1 1 1  -15  -12   16 o   27.514   1.0708   30.138   1.6190   24.890   1.4017 5.247833 2.141543 
1 1 1  -15  -12   17 o   45.076   2.5922   45.076   2.5922  ?   ?       ?      ? 
1 1 1  -15  -12   18 o   18.313   2.9661   18.638   4.1300   17.988   4.2585 0.6506786 5.932279 
1 1 1  -15  -12   19 o   43.888   2.1495   42.482   3.0161   45.294   3.0635 -2.811768 4.299085 
1 1 1  -15  -12   20 o   9.7944   2.9638   11.347   4.5179   8.2421   3.8375 3.104534 5.927684 
1 1 1  -15  -12   21 o   12.941   3.5070   14.909   5.3161   10.974   4.5754 3.935166 7.013920 
1 1 1  -15  -12   22 o   31.855   3.2321   35.885   3.7215   27.824   5.2855 8.061270 6.464203 
1 1 1  -15  -12   23 o   17.395   3.5681   14.991   5.3119   19.799   4.7654 -4.807940 7.136196 
1 1 1  -15  -12   24 o   19.029   3.3447   24.688   4.4209   13.371   5.0204 11.31702 6.689401 
1 1 1  -15  -11    1 o   69.699   2.5584   86.800   3.0178   52.598   4.1321 34.20248 5.116796 
1 1 1  -15  -11    2 o   44.482   1.4306   37.895   2.3776   51.070   1.5917 -13.17435 2.861224 
1 1 1  -15  -11    3 o   92.331   2.7118   77.038   4.5868  107.625   2.8942 -30.58727 5.423561 
1 1 1  -15  -11    4 o   93.382   2.8303  ?   ?    93.382   2.8303      ?      ? 
1 1 1  -15  -11    5 o   45.544   1.7538  ?   ?    45.544   1.7538      ?      ? 
1 1 1  -15  -11    6 o   49.157   1.8410  ?   ?    49.157   1.8410      ?      ? 
1 1 1  -15  -11    7 o   16.988   1.4722  ?   ?    16.988   1.4722      ?      ? 
1 1 1  -15  -11    8 o   50.839   1.7632  ?   ?    50.839   1.7632      ?      ? 
1 1 1  -15  -11    9 o   49.510   1.3634  ?   ?    49.510   1.3634      ?      ? 
1 1 1  -15  -11   10 o   25.063   0.6642  ?   ?    25.063   0.6642      ?      ? 
1 1 1  -15  -11   11 o   16.526   0.7114  ?   ?    16.526   0.7114      ?      ? 
1 1 1  -15  -11   12 o   15.462   0.6527  ?   ?    15.462   0.6527      ?      ? 
1 1 1  -15  -11   13 o   39.026   1.1680  ?   ?    39.026   1.1680      ?      ? 
1 1 1  -15  -11   14 o   48.533   1.4397  ?   ?    48.533   1.4397      ?      ? 
1 1 1  -15  -11   15 o   21.566   0.9736  ?   ?    21.566   0.9736      ?      ? 
1 1 1  -15  -11   16 o   25.745   1.0405  ?   ?    25.745   1.0405      ?      ? 
1 1 1  -15  -11   17 o   40.731   1.6632   39.910   2.2450   41.552   2.4544 -1.641884 3.326316 
1 1 1  -15  -11   18 o   39.252   1.9129   43.290   2.7058   35.214   2.7047 8.076267 3.825804 
1 1 1  -15  -11   19 o   47.086   2.0159   47.299   3.0577   46.873   2.6278 0.4257774 4.031750 
1 1 1  -15  -11   20 o   36.828   2.0381   37.125   3.0393   36.531   2.7162 0.5942116 4.076147 
1 1 1  -15  -11   21 o   30.585   2.1662   30.538   3.4868   30.632   2.5713 -0.9459496E-01 4.332363 
1 1 1  -15  -11   22 o   31.214   2.3021   31.233   3.3588   31.196   3.1491 0.3773499E-01 4.604161 
1 1 1  -15  -11   23 o   20.377   3.3036   17.715   4.7028   23.039   4.6409 -5.323389 6.607148 
1 1 1  -15  -11   24 o   13.351   3.6042   13.558   5.2769   13.144   4.9107 0.4144239 7.208331 
1 1 1  -15  -11   25 o   12.546   3.5014   12.674   5.0690   12.417   4.8318 0.2577705 7.002888 
1 1 1  -15  -10    1 o   71.664   2.5812   85.881   2.9871   57.447   4.2105 28.43406 5.162409 
1 1 1  -15  -10    2 o  109.954   3.0840  112.195   4.0353  107.713   4.6647 4.482361 6.167906 
1 1 1  -15  -10    3 o   38.368   1.2475   35.026   1.7852   41.710   1.7429 -6.684429 2.494949 
1 1 1  -15  -10    4 o   68.729   1.8500   64.305   3.1359   73.154   1.9637 -8.848892 3.699971 
1 1 1  -15  -10    5 o   57.376   2.5734  ?   ?    57.376   2.5734      ?      ? 
1 1 1  -15  -10    6 o   29.398   1.4289  ?   ?    29.398   1.4289      ?      ? 
1 1 1  -15  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15  -10   15 o   28.830   0.8042  ?   ?    28.830   0.8042      ?      ? 
1 1 1  -15  -10   16 o   13.998   0.9981  ?   ?    13.998   0.9981      ?      ? 
1 1 1  -15  -10   17 o   42.013   1.4679   43.761   1.7368   40.265   2.3670 3.496826 2.935884 
1 1 1  -15  -10   18 o   49.214   1.9524   49.998   2.8093   48.429   2.7119 1.568466 3.904705 
1 1 1  -15  -10   19 o   35.524   1.8386   38.857   2.8818   32.191   2.2841 6.666466 3.677190 
1 1 1  -15  -10   20 o   15.266   2.8411   15.301   4.4728   15.230   3.5046 0.7088566E-01 5.682237 
1 1 1  -15  -10   21 o   64.260   2.4345   61.868   3.6909   66.652   3.1755 -4.783581 4.868924 
1 1 1  -15  -10   22 o   38.822   1.9526   36.012   2.9372   41.632   2.5737 -5.620132 3.905235 
1 1 1  -15  -10   23 o   27.168   2.7394   25.586   3.4620   28.750   4.2465 -3.164030 5.478847 
1 1 1  -15  -10   24 o   12.783   3.4026   13.115   4.8830   12.451   4.7399 0.6639690 6.805210 
1 1 1  -15  -10   25 o   9.4984   3.0602   10.773   4.7549   8.2242   3.8537 2.548303 6.120429 
1 1 1  -15   -9    1 o  102.323   3.3025   97.302   4.9847  107.343   4.3334 -10.04132 6.604974 
1 1 1  -15   -9    2 f   80.012   2.8334  100.478   3.5199   59.546   4.4410 40.93254 5.666762 
1 1 1  -15   -9    3 o  115.371   3.5583  127.241   4.9402  103.501   5.1225 23.74065 7.116621 
1 1 1  -15   -9    4 o   74.138   2.2106   62.414   3.7351   85.862   2.3657 -23.44854 4.421254 
1 1 1  -15   -9    5 o   56.193   2.2699  ?   ?    56.193   2.2699      ?      ? 
1 1 1  -15   -9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -9   17 o   27.219   1.1645  ?   ?    27.219   1.1645      ?      ? 
1 1 1  -15   -9   18 o   51.360   2.7475  ?   ?    51.360   2.7475      ?      ? 
1 1 1  -15   -9   19 o   55.208   2.2552   52.683   3.1658   57.733   3.2127 -5.049885 4.510457 
1 1 1  -15   -9   20 o   17.881   2.4722   15.621   4.2408   20.142   2.5423 -4.520301 4.944460 
1 1 1  -15   -9   21 o   20.270   2.5184   16.235   4.3727   24.306   2.4997 -8.070671 5.036724 
1 1 1  -15   -9   22 f   47.802   1.9416   46.391   2.9235   49.213   2.5559 -2.821507 3.883179 
1 1 1  -15   -9   23 o   37.330   2.1431   34.589   3.3682   40.072   2.6508 -5.482918 4.286170 
1 1 1  -15   -9   24 o   10.173   3.1546   11.057   4.9353   9.2888   3.9306 1.768240 6.309216 
1 1 1  -15   -9   25 o   25.867   2.9017   26.660   4.4133   25.074   3.7688 1.586136 5.803495 
1 1 1  -15   -9   26 o   35.414   2.7670   34.000   4.4455   36.828   3.2959 -2.827106 5.534039 
1 1 1  -15   -8    1 o   80.768   2.3879   74.091   3.8597   87.444   2.8126 -13.35349 4.775817 
1 1 1  -15   -8    2 o  164.143   4.6858  187.119   5.8051  141.168   7.3571 45.95071 9.371607 
1 1 1  -15   -8    3 o  125.219   3.5947  135.614   4.6391  114.824   5.4923 20.79049 7.189330 
1 1 1  -15   -8    4 o   75.264   2.0754   76.935   2.7782   73.594   3.0840 3.341385 4.150809 
1 1 1  -15   -8    5 o   76.963   3.1237   76.963   3.1237  ?   ?       ?      ? 
1 1 1  -15   -8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -8   18 f   41.272   2.3893  ?   ?    41.272   2.3893      ?      ? 
1 1 1  -15   -8   19 o   51.825   2.9446  ?   ?    51.825   2.9446      ?      ? 
1 1 1  -15   -8   20 o   23.411   1.7689   21.872   2.9132   24.949   2.0074 -3.076801 3.537863 
1 1 1  -15   -8   21 o   47.599   2.0392   48.352   3.1181   46.846   2.6288 1.505360 4.078349 
1 1 1  -15   -8   22 o   60.293   2.7768   64.954   4.4325   55.631   3.3459 9.322998 5.553598 
1 1 1  -15   -8   23 o   25.157   2.2563   25.582   3.7313   24.731   2.5378 0.8509903 4.512585 
1 1 1  -15   -8   24 o   10.945   3.3032   9.9686   4.4881   11.921   4.8478 -1.951905 6.606392 
1 1 1  -15   -8   25 o   10.061   3.1265   12.528   5.1810   7.5933   3.5009 4.934851 6.252961 
1 1 1  -15   -8   26 o   12.977   3.5794   13.683   5.5460   12.270   4.5267 1.413174 7.158870 
1 1 1  -15   -7    1 o  234.230   7.1524  222.777   9.5817  245.682   10.622 -22.90540 14.30487 
1 1 1  -15   -7    2 o  207.003   5.6381  207.355   8.2855  206.651   7.6488 0.7045441 11.27625 
1 1 1  -15   -7    3 o  130.265   4.1357  119.035   5.5336  141.495   6.1477 -22.45921 8.271327 
1 1 1  -15   -7    4 o   49.502   1.4669   50.965   1.8943   48.039   2.2402 2.926212 2.933754 
1 1 1  -15   -7    5 o   61.380   2.2918   61.380   2.2918  ?   ?       ?      ? 
1 1 1  -15   -7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -7   18 o   8.3595   1.7763  ?   ?    8.3595   1.7763      ?      ? 
1 1 1  -15   -7   19 o   39.380   2.4553  ?   ?    39.380   2.4553      ?      ? 
1 1 1  -15   -7   20 o   19.533   1.8717   21.421   3.1592   17.645   2.0079 3.775942 3.743315 
1 1 1  -15   -7   21 o   13.354   2.6021   13.686   4.4661   13.023   2.6717 0.6633339 5.204206 
1 1 1  -15   -7   22 o   42.537   2.3287   44.732   3.3364   40.342   3.2496 4.389961 4.657412 
1 1 1  -15   -7   23 o   39.447   2.2153   43.095   3.4995   35.799   2.7172 7.296036 4.430522 
1 1 1  -15   -7   24 o   24.807   2.6146   29.235   4.1068   20.379   3.2370 8.855652 5.229160 
1 1 1  -15   -7   25 o   15.026   3.7039   13.136   5.5549   16.916   4.9009 -3.779848 7.407816 
1 1 1  -15   -7   26 o   9.6572   3.0293   9.3525   4.4977   9.9619   4.0591 -0.6093750 6.058519 
1 1 1  -15   -7   27 o   10.796   3.3643   13.086   5.5934   8.5054   3.7400 4.580257 6.728584 
1 1 1  -15   -6    1 o  266.790   8.6898  263.255   12.805  270.325   11.751 -7.070190 17.37953 
1 1 1  -15   -6    2 o  134.410   4.7786  105.096   7.0651  163.724   6.4361 -58.62720 9.557146 
1 1 1  -15   -6    3 o   55.264   1.8046   54.099   2.2913   56.428   2.7886 -2.328571 3.609189 
1 1 1  -15   -6    4 o   94.279   2.7219   96.298   3.2857   92.260   4.3404 4.038300 5.443824 
1 1 1  -15   -6    5 o   55.371   1.8181   49.443   2.6363   61.299   2.5045 -11.85603 3.636280 
1 1 1  -15   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -6   19 o   41.687   2.4245  ?   ?    41.687   2.4245      ?      ? 
1 1 1  -15   -6   20 o   34.702   1.4651   37.655   1.8405   31.750   2.2801 5.904684 2.930268 
1 1 1  -15   -6   21 o   30.202   1.7257   32.414   2.8620   27.991   1.9291 4.423065 3.451415 
1 1 1  -15   -6   22 f   27.674   1.8686   31.084   3.0133   24.264   2.2105 6.819901 3.737203 
1 1 1  -15   -6   23 o   45.821   2.2562   50.366   3.5031   41.276   2.8443 9.089905 4.512424 
1 1 1  -15   -6   24 o   30.826   2.2308   31.640   3.5670   30.013   2.6801 1.626541 4.461652 
1 1 1  -15   -6   25 o   22.656   3.2966   20.078   5.1912   25.234   4.0647 -5.156473 6.593182 
1 1 1  -15   -6   26 f   38.200   2.7587   34.398   4.1519   42.001   3.6338 -7.603241 5.517480 
1 1 1  -15   -6   27 o   10.479   3.1729   10.529   4.8230   10.428   4.1241 0.1008673 6.345784 
1 1 1  -15   -5    1 o  177.561   5.6816  166.883   7.5081  188.239   8.5293 -21.35567 11.36310 
1 1 1  -15   -5    2 o   32.519   1.5647   31.734   2.1150   33.305   2.3066 -1.571020 3.129494 
1 1 1  -15   -5    3 o   40.856   1.5178   39.916   2.0596   41.796   2.2300 -1.880131 3.035605 
1 1 1  -15   -5    4 o   53.038   2.0257   46.788   3.1031   59.288   2.6048 -12.50024 4.051444 
1 1 1  -15   -5    5 o   68.890   1.9328   70.518   2.5272   67.261   2.9250 3.256775 3.865536 
1 1 1  -15   -5    6 o  105.280   3.8753  105.280   3.8753  ?   ?       ?      ? 
1 1 1  -15   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -5   19 o   12.101   2.3484   12.647   3.7685   11.554   2.8034 1.093144 4.696896 
1 1 1  -15   -5   20 o   6.8718   2.3748  ?   ?    6.8718   2.3748      ?      ? 
1 1 1  -15   -5   21 o   43.997   1.7088   47.769   2.1298   40.226   2.6730 7.543518 3.417680 
1 1 1  -15   -5   22 o   33.397   1.7958   36.128   2.9279   30.667   2.0803 5.461706 3.591679 
1 1 1  -15   -5   23 o   30.627   1.9892   32.236   3.1966   29.018   2.3684 3.218004 3.978426 
1 1 1  -15   -5   24 o   35.075   1.9177   34.162   3.0632   35.987   2.3082 -1.825832 3.835491 
1 1 1  -15   -5   25 o   39.318   2.2606   43.020   3.4756   35.616   2.8916 7.404236 4.521245 
1 1 1  -15   -5   26 o   10.701   3.1963   11.431   5.1277   9.9706   3.8173 1.460463 6.392573 
1 1 1  -15   -5   27 o   21.381   3.2531   22.648   5.1410   20.113   3.9875 2.535011 6.506148 
1 1 1  -15   -4    1 o  102.161   3.2301  107.383   3.7505   96.938   5.2600 10.44481 6.460225 
1 1 1  -15   -4    2 o  103.147   3.5396   96.305   4.4710  109.989   5.4886 -13.68336 7.079219 
1 1 1  -15   -4    3 o   42.039   1.6461   43.729   1.9473   40.350   2.6545 3.378487 3.292194 
1 1 1  -15   -4    4 o  118.310   3.4889  116.250   4.6239  120.369   5.2259 -4.118187 6.977890 
1 1 1  -15   -4    5 o   89.441   2.5154   90.315   3.3101   88.568   3.7885 1.747147 5.030813 
1 1 1  -15   -4    6 o   94.977   3.0180   92.881   4.2213   97.073   4.3144 -4.192017 6.035991 
1 1 1  -15   -4    7 o   65.591   1.5828   64.817   1.8058   66.366   2.6002 -1.549500 3.165691 
1 1 1  -15   -4    8 o   50.721   1.3463   50.721   1.3463  ?   ?       ?      ? 
1 1 1  -15   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -15   -4   18 o   14.008   2.5013   14.008   2.5013  ?   ?       ?      ? 
1 1 1  -15   -4   19 o   32.034   1.1845   32.034   1.1845  ?   ?       ?      ? 
1 1 1  -15   -4   20 o   82.107   2.9414   87.943   4.6200   76.272   3.6417 11.67101 5.882729 
1 1 1  -15   -4   21 o   54.777   1.9840   53.166   2.3548   56.389   3.1937 -3.223583 3.967983 
1 1 1  -15   -4   22 f   25.320   1.6747   25.423   2.7440   25.217   1.9208 0.2058296 3.349452 
1 1 1  -15   -4   23 o   18.473   2.2557   20.407   3.3951   16.539   2.9710 3.868402 4.511468 
1 1 1  -15   -4   24 o   47.294   1.9112   49.882   2.7977   44.706   2.6045 5.176197 3.822362 
1 1 1  -15   -4   25 f   28.898   3.0777   28.453   5.4262   29.343   2.9061 -0.8895836 6.155400 
1 1 1  -15   -4   26 o   12.835   3.4827   15.030   5.7295   10.639   3.9611 4.390647 6.965496 
1 1 1  -15   -4   27 f   20.171   3.8534   20.329   6.8165   20.012   3.5958 0.3175697 7.706791 
1 1 1  -15   -3    1 o  133.070   4.6109  113.164   6.7065  152.975   6.3296 -39.81150 9.221730 
1 1 1  -15   -3    2 o  216.921   7.6154  199.531   9.9286  234.311   11.550 -34.77914 15.23071 
1 1 1  -15   -3    3 o  133.421   4.6199  128.977   6.0142  137.865   7.0146 -8.888367 9.239895 
1 1 1  -15   -3    4 o  150.241   4.8485  147.516   5.8811  152.967   7.7100 -5.450943 9.696990 
1 1 1  -15   -3    5 o   79.113   2.5577   76.563   3.1162   81.663   4.0566 -5.099449 5.115345 
1 1 1  -15   -3    6 o  173.275   5.7302  168.070   7.3533  178.481   8.7903 -10.41144 11.46043 
1 1 1  -15   -3    7 o  130.100   3.2263  119.684   3.8798  140.517   5.1559 -20.83252 6.452602 
1 1 1  -15   -3    8 f   56.619   1.4914   55.635   1.7443   57.602   2.4195 -1.967300 2.982703 
1 1 1  -15   -3    9 o  119.551   4.3328  119.551   4.3328  ?   ?       ?      ? 
1 1 1  -15   -3   10 o   61.302   2.2720   61.302   2.2720  ?   ?       ?      ? 
1 1 1  -15   -3   11 o   12.325   0.8716   12.325   0.8716  ?   ?       ?      ? 
1 1 1  -15   -3   12 o   29.633   1.2471   29.633   1.2471  ?   ?       ?      ? 
1 1 1  -15   -3   13 o   59.262   2.2080   59.262   2.2080  ?   ?       ?      ? 
1 1 1  -15   -3   14 o   5.9949   1.7400   5.9949   1.7400  ?   ?       ?      ? 
1 1 1  -15   -3   15 o   12.528   1.2969   12.528   1.2969  ?   ?       ?      ? 
1 1 1  -15   -3   16 o   25.446   1.2634   25.446   1.2634  ?   ?       ?      ? 
1 1 1  -15   -3   17 o   20.262   1.0528   20.262   1.0528  ?   ?       ?      ? 
1 1 1  -15   -3   18 o   27.435   1.1072   27.435   1.1072  ?   ?       ?      ? 
1 1 1  -15   -3   19 o   34.774   1.2037   34.774   1.2037  ?   ?       ?      ? 
1 1 1  -15   -3   20 o   59.007   2.1518   58.407   2.3974   59.607   3.5740 -1.200039 4.303591 
1 1 1  -15   -3   21 o   47.036   1.8751   45.821   2.1910   48.252   3.0436 -2.430840 3.750186 
1 1 1  -15   -3   22 o   25.122   1.5313   26.021   2.4078   24.222   1.8925 1.799253 3.062521 
1 1 1  -15   -3   23 o   64.013   2.3370   66.888   3.4768   61.138   3.1239 5.750023 4.674097 
1 1 1  -15   -3   24 o   38.595   1.7609   38.648   2.7579   38.542   2.1904 0.1053772 3.521893 
1 1 1  -15   -3   25 o   45.863   1.8715   47.487   2.7713   44.238   2.5160 3.249226 3.743045 
1 1 1  -15   -3   26 o   15.971   3.0538   14.313   4.9992   17.629   3.5086 -3.316386 6.107571 
1 1 1  -15   -3   27 o   18.782   3.7946   20.065   6.3300   17.500   4.1863 2.564396 7.589114 
1 1 1  -15   -3   28 o   15.058   3.9498   18.404   6.5866   11.712   4.3611 6.692270 7.899538 
1 1 1  -15   -2    1 o  197.321   5.6677  202.596   7.1586  192.046   8.7890 10.55051 11.33540 
1 1 1  -15   -2    2 o  181.659   5.9523  179.840   7.1323  183.478   9.5316 -3.637924 11.90467 
1 1 1  -15   -2    3 o   13.364   2.6468   11.780   3.5957   14.948   3.8851 -3.168586 5.293661 
1 1 1  -15   -2    4 o   23.404   1.6675   23.601   2.1598   23.208   2.5413 0.3930836 3.335082 
1 1 1  -15   -2    5 o   78.985   2.2986   79.987   2.9666   77.983   3.5119 2.004768 4.597147 
1 1 1  -15   -2    6 o  165.987   5.1291  168.949   6.3212  163.025   8.0792 5.923996 10.25817 
1 1 1  -15   -2    7 o  123.645   3.1919  120.677   3.4304  126.612   5.3839 -5.934708 6.383876 
1 1 1  -15   -2    8 o   29.095   1.0357   29.037   1.0967   29.152   1.7572 -0.1158867 2.071334 
1 1 1  -15   -2    9 o   69.446   2.5658   69.446   2.5658  ?   ?       ?      ? 
1 1 1  -15   -2   10 o  142.348   3.9114  142.348   3.9114  ?   ?       ?      ? 
1 1 1  -15   -2   11 f   54.637   1.6154   54.637   1.6154  ?   ?       ?      ? 
1 1 1  -15   -2   12 o   24.287   1.1173   24.287   1.1173  ?   ?       ?      ? 
1 1 1  -15   -2   13 o   88.032   2.6689   88.032   2.6689  ?   ?       ?      ? 
1 1 1  -15   -2   14 o   22.149   1.1608   22.149   1.1608  ?   ?       ?      ? 
1 1 1  -15   -2   15 o   48.093   2.1052   48.093   2.1052  ?   ?       ?      ? 
1 1 1  -15   -2   16 o   77.232   3.0953   77.232   3.0953  ?   ?       ?      ? 
1 1 1  -15   -2   17 o   44.905   1.3738   44.905   1.3738  ?   ?       ?      ? 
1 1 1  -15   -2   18 o   12.940   2.0898   12.940   2.0898  ?   ?       ?      ? 
1 1 1  -15   -2   19 f   62.680   1.8381   62.680   1.8381  ?   ?       ?      ? 
1 1 1  -15   -2   20 o   54.672   2.2994   54.672   2.2994  ?   ?       ?      ? 
1 1 1  -15   -2   21 o   25.486   1.4360   23.891   2.1076   27.081   1.9509 -3.189787 2.871927 
1 1 1  -15   -2   22 o   30.634   1.7351   29.261   2.0228   32.007   2.8198 -2.745386 3.470298 
1 1 1  -15   -2   23 o   27.789   1.6355   29.372   2.5127   26.206   2.0943 3.165594 3.271069 
1 1 1  -15   -2   24 o   12.815   3.0095   13.201   3.8939   12.429   4.5898 0.7724867 6.018991 
1 1 1  -15   -2   25 o   27.522   2.4107   28.056   3.2207   26.988   3.5880 1.067297 4.821500 
1 1 1  -15   -2   26 o   15.041   2.6824   12.902   4.1777   17.179   3.3657 -4.277539 5.364785 
1 1 1  -15   -2   27 o   30.773   2.1865   32.625   3.4242   28.921   2.7201 3.703672 4.373081 
1 1 1  -15   -2   28 o   14.059   3.5655   16.761   5.7192   11.356   4.2593 5.405100 7.130951 
1 1 1  -15   -1    1 o  168.780   5.4908  171.747   6.3900  165.813   8.9312 5.934113 10.98169 
1 1 1  -15   -1    2 o  180.622   6.2573  174.912   7.8855  186.333   9.7179 -11.42110 12.51470 
1 1 1  -15   -1    3 o   86.851   2.9110   85.081   3.5722   88.621   4.5973 -3.540070 5.821997 
1 1 1  -15   -1    4 o  114.814   3.6055  113.003   4.5093  116.625   5.6272 -3.621765 7.211044 
1 1 1  -15   -1    5 f   69.274   2.1989   67.601   3.1017   70.948   3.1177 -3.347206 4.397815 
1 1 1  -15   -1    6 o   63.749   2.0658   64.355   2.8198   63.143   3.0197 1.211281 4.131590 
1 1 1  -15   -1    7 o   73.322   2.2615   75.274   3.2806   71.369   3.1136 3.905212 4.522925 
1 1 1  -15   -1    8 o   76.232   2.0562   73.618   2.2091   78.846   3.4687 -5.228302 4.112392 
1 1 1  -15   -1    9 o   29.634   1.1881   30.000   1.4063   29.268   1.9154 0.7310619 2.376221 
1 1 1  -15   -1   10 o   89.717   2.4424   89.717   2.4424  ?   ?       ?      ? 
1 1 1  -15   -1   11 o  166.413   6.8614  166.413   6.8614  ?   ?       ?      ? 
1 1 1  -15   -1   12 o   73.381   3.1308   73.381   3.1308  ?   ?       ?      ? 
1 1 1  -15   -1   13 o   30.777   1.4263   30.777   1.4263  ?   ?       ?      ? 
1 1 1  -15   -1   14 o  143.173   5.6482  143.173   5.6482  ?   ?       ?      ? 
1 1 1  -15   -1   15 o   27.195   1.3926   27.195   1.3926  ?   ?       ?      ? 
1 1 1  -15   -1   16 o   81.774   2.4362   81.774   2.4362  ?   ?       ?      ? 
1 1 1  -15   -1   17 o   14.588   2.1653   14.588   2.1653  ?   ?       ?      ? 
1 1 1  -15   -1   18 o   44.783   1.9258   44.783   1.9258  ?   ?       ?      ? 
1 1 1  -15   -1   19 f   36.439   1.5420   36.439   1.5420  ?   ?       ?      ? 
1 1 1  -15   -1   20 o   25.763   2.2808   25.763   2.2808  ?   ?       ?      ? 
1 1 1  -15   -1   21 o   14.766   3.3816   14.766   3.3816  ?   ?       ?      ? 
1 1 1  -15   -1   22 o   22.457   2.1209   23.144   2.4015   21.769   3.4965 1.374699 4.241793 
1 1 1  -15   -1   23 o   13.739   2.4944   14.851   3.6209   12.627   3.4317 2.223770 4.988739 
1 1 1  -15   -1   24 f   41.765   1.6575   43.343   2.2119   40.187   2.4693 3.156075 3.315072 
1 1 1  -15   -1   25 o   18.108   2.5311   19.321   3.4953   16.896   3.6617 2.425116 5.062178 
1 1 1  -15   -1   26 o   11.282   2.9242   12.152   4.3042   10.412   3.9594 1.740287 5.848339 
1 1 1  -15   -1   27 f   19.715   2.7283   22.753   3.7898   16.677   3.9258 6.076262 5.456618 
1 1 1  -15   -1   28 o   12.153   3.0497   12.136   4.5422   12.171   4.0708 -0.3521347E-01 6.099432 
1 1 1  -15    0    1 o  127.215   4.9305  110.463   6.6540  143.967   7.2776 -33.50367 9.861004 
1 1 1  -15    0    2 o   32.350   1.9398   32.977   2.6002   31.723   2.8793 1.253792 3.879564 
1 1 1  -15    0    3 o   95.644   3.2427   97.324   4.0981   93.964   5.0264 3.359787 6.485315 
1 1 1  -15    0    4 o  150.954   5.0522  152.385   6.1271  149.524   8.0348 2.861908 10.10444 
1 1 1  -15    0    5 f  116.287   3.6518  116.510   5.0787  116.065   5.2487 0.4442978 7.303561 
1 1 1  -15    0    6 o   32.282   1.7537   32.410   2.4499   32.153   2.5099 0.2569237 3.507366 
1 1 1  -15    0    7 o   71.566   2.2887   71.279   3.2044   71.852   3.2688 -0.5727386 4.577425 
1 1 1  -15    0    8 o  110.034   2.7861  106.382   3.4306  113.687   4.3910 -7.305061 5.572292 
1 1 1  -15    0    9 o  202.128   5.7252  200.122   6.1339  204.134   9.6688 -4.012009 11.45034 
1 1 1  -15    0   10 o   52.367   1.8554   52.367   1.8554  ?   ?       ?      ? 
1 1 1  -15    0   11 o  141.434   6.0571  141.434   6.0571  ?   ?       ?      ? 
1 1 1  -15    0   12 o  118.862   3.7415  118.862   3.7415  ?   ?       ?      ? 
1 1 1  -15    0   13 o  116.284   4.6569  116.284   4.6569  ?   ?       ?      ? 
1 1 1  -15    0   14 o   43.417   1.5086   43.417   1.5086  ?   ?       ?      ? 
1 1 1  -15    0   15 o   60.570   2.7883   60.570   2.7883  ?   ?       ?      ? 
1 1 1  -15    0   16 f   81.373   3.6420   81.373   3.6420  ?   ?       ?      ? 
1 1 1  -15    0   17 o   68.127   2.8475   68.127   2.8475  ?   ?       ?      ? 
1 1 1  -15    0   18 o   35.782   1.8833   35.782   1.8833  ?   ?       ?      ? 
1 1 1  -15    0   19 o   39.793   1.5458   39.793   1.5458  ?   ?       ?      ? 
1 1 1  -15    0   20 o   23.424   1.9603   23.424   1.9603  ?   ?       ?      ? 
1 1 1  -15    0   21 o   28.485   2.2139   28.485   2.2139  ?   ?       ?      ? 
1 1 1  -15    0   22 o   52.423   1.6343   52.050   2.1648   52.795   2.4489 -0.7446938 3.268591 
1 1 1  -15    0   23 o   57.686   2.3064   57.187   2.6959   58.185   3.7431 -0.9979439 4.612898 
1 1 1  -15    0   24 o   41.125   2.2063   34.437   2.6771   47.813   3.5078 -13.37560 4.412650 
1 1 1  -15    0   25 o   20.035   3.1691   23.532   3.4378   16.538   5.3249 6.994204 6.338208 
1 1 1  -15    0   26 o   24.034   2.1464   27.368   2.7764   20.699   3.2740 6.668829 4.292783 
1 1 1  -15    0   27 o   16.107   2.9071   14.108   4.7523   18.107   3.3495 -3.999744 5.814129 
1 1 1  -15    0   28 o   23.980   2.8404   28.737   4.3409   19.224   3.6645 9.513517 5.680791 
1 1 1  -15    1    1 o  134.259   4.4538  132.255   5.3780  136.263   7.1008 -4.008118 8.907546 
1 1 1  -15    1    2 o  101.350   3.3850   98.941   4.0484  103.759   5.4262 -4.818245 6.769975 
1 1 1  -15    1    3 o  103.352   3.4567  101.043   4.2198  105.660   5.4761 -4.617226 6.913385 
1 1 1  -15    1    4 o  132.586   4.5475  132.516   6.4758  132.655   6.3861 -0.1382141 9.094974 
1 1 1  -15    1    5 o   24.111   2.1445   24.897   3.0733   23.324   2.9918 1.573252 4.289025 
1 1 1  -15    1    6 o   33.831   1.9875   32.684   2.6423   34.979   2.9696 -2.294518 3.974954 
1 1 1  -15    1    7 o   28.791   1.6839   28.782   2.6224   28.801   2.1130 -0.1848412E-01 3.367726 
1 1 1  -15    1    8 o   37.553   1.3770   37.158   1.4951   37.949   2.3128 -0.7908401 2.753909 
1 1 1  -15    1    9 o  129.439   3.4635  129.150   4.0984  129.729   5.5845 -0.5784149 6.927008 
1 1 1  -15    1   10 o  130.218   3.5962  128.944   3.9504  131.491   6.0105 -2.546890 7.192461 
1 1 1  -15    1   11 o  161.504   4.8145  161.504   4.8145  ?   ?       ?      ? 
1 1 1  -15    1   12 o  135.729   4.6762  135.729   4.6762  ?   ?       ?      ? 
1 1 1  -15    1   13 o  167.850   4.9208  167.850   4.9208  ?   ?       ?      ? 
1 1 1  -15    1   14 f  135.837   4.7144  135.837   4.7144  ?   ?       ?      ? 
1 1 1  -15    1   15 o   60.362   2.5402   60.362   2.5402  ?   ?       ?      ? 
1 1 1  -15    1   16 o   80.178   2.9103   80.178   2.9103  ?   ?       ?      ? 
1 1 1  -15    1   17 o   51.589   2.0666   51.589   2.0666  ?   ?       ?      ? 
1 1 1  -15    1   18 o   73.532   3.2938   73.532   3.2938  ?   ?       ?      ? 
1 1 1  -15    1   19 o   46.856   1.7074   46.856   1.7074  ?   ?       ?      ? 
1 1 1  -15    1   20 o   77.291   2.6480   77.291   2.6480  ?   ?       ?      ? 
1 1 1  -15    1   21 o   26.034   2.6540   26.034   2.6540  ?   ?       ?      ? 
1 1 1  -15    1   22 o   24.047   2.5952   24.047   2.5952  ?   ?       ?      ? 
1 1 1  -15    1   23 o   25.722   1.8410   26.585   2.5486   24.859   2.6574 1.726036 3.682018 
1 1 1  -15    1   24 o   32.873   1.6790   34.134   2.3169   31.612   2.4306 2.522421 3.357932 
1 1 1  -15    1   25 o   24.172   2.3158   20.669   3.8596   27.676   2.5604 -7.007879 4.631656 
1 1 1  -15    1   26 o   27.866   1.9433   28.339   2.9607   27.392   2.5179 0.9475822 3.886565 
1 1 1  -15    1   27 o   16.321   2.9170   18.400   4.2536   14.242   3.9927 4.157708 5.833981 
1 1 1  -15    1   28 o   13.076   3.4647   14.951   5.0269   11.201   4.7695 3.750259 6.929497 
1 1 1  -15    2    1 o   26.817   2.8823   28.093   2.8458   25.541   5.0132 2.551804 5.764612 
1 1 1  -15    2    2 o   84.467   3.3101   83.718   4.2143   85.216   5.1056 -1.497810 6.620232 
1 1 1  -15    2    3 o  114.841   4.1482  113.796   4.4208  115.886   7.0204 -2.090828 8.296342 
1 1 1  -15    2    4 o   10.588   3.0773   9.3790   3.8104   11.798   4.8332 -2.419029 6.154577 
1 1 1  -15    2    5 o   35.132   1.9284   36.454   2.6813   33.811   2.7723 2.642941 3.856762 
1 1 1  -15    2    6 o   28.187   2.1598   29.257   2.8653   27.117   3.2326 2.140533 4.319693 
1 1 1  -15    2    7 o   58.048   2.0637   57.453   3.0082   58.644   2.8259 -1.191521 4.127387 
1 1 1  -15    2    8 o  141.606   3.8498  133.278   4.4510  149.934   6.2827 -16.65593 7.699586 
1 1 1  -15    2    9 o   55.698   1.5140   54.911   1.7904   56.485   2.4421 -1.573353 3.028081 
1 1 1  -15    2   10 o  142.741   3.8201  142.524   4.3925  142.959   6.2512 -0.4345398 7.640133 
1 1 1  -15    2   11 f   91.212   3.1294   91.212   3.1294  ?   ?       ?      ? 
1 1 1  -15    2   12 o   74.767   2.6577   74.767   2.6577  ?   ?       ?      ? 
1 1 1  -15    2   13 o   30.471   1.6376   30.471   1.6376  ?   ?       ?      ? 
1 1 1  -15    2   14 o   51.039   2.0513   51.039   2.0513  ?   ?       ?      ? 
1 1 1  -15    2   15 o   43.095   1.7996   43.095   1.7996  ?   ?       ?      ? 
1 1 1  -15    2   16 o   85.104   3.9411   85.104   3.9411  ?   ?       ?      ? 
1 1 1  -15    2   17 o   14.597   2.8466   14.597   2.8466  ?   ?       ?      ? 
1 1 1  -15    2   18 o   36.222   2.0497   36.222   2.0497  ?   ?       ?      ? 
1 1 1  -15    2   19 o   40.677   1.7835   40.677   1.7835  ?   ?       ?      ? 
1 1 1  -15    2   20 o   31.660   1.8115   31.660   1.8115  ?   ?       ?      ? 
1 1 1  -15    2   21 o   46.412   2.2865   46.412   2.2865  ?   ?       ?      ? 
1 1 1  -15    2   22 o   29.192   2.9534   29.192   2.9534  ?   ?       ?      ? 
1 1 1  -15    2   23 o   57.131   3.0361   57.131   3.0361  ?   ?       ?      ? 
1 1 1  -15    2   24 o   20.671   2.1137   22.301   3.0796   19.042   2.8961 3.258974 4.227447 
1 1 1  -15    2   25 o   26.573   2.1189   26.948   3.3316   26.197   2.6190 0.7511292 4.237729 
1 1 1  -15    2   26 o   54.353   2.5351   55.392   4.0524   53.314   3.0471 2.078239 5.070189 
1 1 1  -15    2   27 o   37.411   2.0159   36.984   3.0547   37.838   2.6314 -0.8543816 4.031830 
1 1 1  -15    2   28 o   9.6132   3.0621   11.606   5.0449   7.6200   3.4721 3.986296 6.124256 
1 1 1  -15    3    1 o  176.147   6.1800  177.684   9.9015  174.610   7.3978 3.073776 12.35992 
1 1 1  -15    3    2 f   91.767   3.9419   92.102   5.2436   91.432   5.8872 0.6700211 7.883852 
1 1 1  -15    3    3 o   73.690   2.9417   73.283   4.2975   74.096   4.0183 -0.8136063 5.883434 
1 1 1  -15    3    4 o   78.410   3.3368   80.191   4.5593   76.628   4.8733 3.562576 6.673596 
1 1 1  -15    3    5 o   64.586   2.6520   65.024   3.3750   64.148   4.0917 0.8752670 5.304037 
1 1 1  -15    3    6 o  104.608   5.2265  ?   ?   104.608   5.2265      ?      ? 
1 1 1  -15    3    7 o  104.230   3.5335  103.241   5.0351  105.218   4.9590 -1.977325 7.067065 
1 1 1  -15    3    8 o  126.602   3.5561  123.278   3.8847  129.926   5.9575 -6.648109 7.112142 
1 1 1  -15    3    9 o   46.508   1.5612   46.470   1.6818   46.546   2.6307 -0.7524872E-01 3.122343 
1 1 1  -15    3   10 o   10.511   2.6407   9.9833   3.3763   11.040   4.0612 -1.056235 5.281381 
1 1 1  -15    3   11 o   93.439   2.5928   90.253   3.0863   96.625   4.1672 -6.372330 5.185637 
1 1 1  -15    3   12 o  187.007   5.7427  187.007   5.7427  ?   ?       ?      ? 
1 1 1  -15    3   13 o   24.116   2.0109   24.116   2.0109  ?   ?       ?      ? 
1 1 1  -15    3   14 o   36.385   1.8140   36.385   1.8140  ?   ?       ?      ? 
1 1 1  -15    3   15 o  115.033   4.2700  115.033   4.2700  ?   ?       ?      ? 
1 1 1  -15    3   16 o   44.132   1.7793   44.132   1.7793  ?   ?       ?      ? 
1 1 1  -15    3   17 o   11.656   3.2814   11.656   3.2814  ?   ?       ?      ? 
1 1 1  -15    3   18 o   33.842   1.7021   33.842   1.7021  ?   ?       ?      ? 
1 1 1  -15    3   19 o   31.896   1.7927   31.896   1.7927  ?   ?       ?      ? 
1 1 1  -15    3   20 o   29.596   2.0162   29.596   2.0162  ?   ?       ?      ? 
1 1 1  -15    3   21 o   50.131   2.4414   50.131   2.4414  ?   ?       ?      ? 
1 1 1  -15    3   22 o   37.894   2.5261   37.894   2.5261  ?   ?       ?      ? 
1 1 1  -15    3   23 o   43.036   2.2674   43.036   2.2674  ?   ?       ?      ? 
1 1 1  -15    3   24 o   27.353   2.8967   27.353   2.8967  ?   ?       ?      ? 
1 1 1  -15    3   25 o   17.773   2.7304   16.788   4.2383   18.758   3.4433 -1.969654 5.460700 
1 1 1  -15    3   26 o   20.973   2.6777   17.435   4.0560   24.511   3.4971 -7.076769 5.355497 
1 1 1  -15    3   27 o   28.399   2.0470   28.503   3.2439   28.294   2.4977 0.2094612 4.094034 
1 1 1  -15    3   28 o   18.813   2.8938   13.229   5.0096   24.398   2.8984 -11.16857 5.787679 
1 1 1  -15    4    1 o  161.455   6.8947  162.672   9.1867  160.238   10.284 2.434494 13.78943 
1 1 1  -15    4    2 o   32.876   2.9752   30.604   4.2669   35.147   4.1473 -4.543167 5.950312 
1 1 1  -15    4    3 o   25.778   2.7356   26.356   4.8991   25.200   2.4357 1.156357 5.471202 
1 1 1  -15    4    4 o   20.428   3.9325   21.907   5.5685   18.949   5.5544 2.958736 7.865034 
1 1 1  -15    4    5 o   75.840   3.2139   75.580   4.5433   76.101   4.5470 -0.5214462 6.427826 
1 1 1  -15    4    6 o  112.290   4.1930  113.364   5.3866  111.216   6.4273 2.147293 8.386003 
1 1 1  -15    4    7 o   84.155   3.3879   85.746   4.7541   82.564   4.8280 3.181473 6.775828 
1 1 1  -15    4    8 o   97.830   2.8549   98.334   3.3483   97.325   4.6250 1.008636 5.709792 
1 1 1  -15    4    9 o   96.406   3.0495   95.949   3.1116   96.864   5.2455 -0.9154968 6.098927 
1 1 1  -15    4   10 o   99.264   3.0152   98.910   3.2375   99.619   5.0878 -0.7088394 6.030472 
1 1 1  -15    4   11 o   38.877   1.6442   38.075   1.8151   39.679   2.7421 -1.604683 3.288383 
1 1 1  -15    4   12 o   80.155   2.4818   80.155   2.4818  ?   ?       ?      ? 
1 1 1  -15    4   13 o   58.314   2.0703   58.314   2.0703  ?   ?       ?      ? 
1 1 1  -15    4   14 o   26.236   2.0376   26.236   2.0376  ?   ?       ?      ? 
1 1 1  -15    4   15 o   49.493   2.0343   49.493   2.0343  ?   ?       ?      ? 
1 1 1  -15    4   16 o   8.5840   3.4203   8.5840   3.4203  ?   ?       ?      ? 
1 1 1  -15    4   17 o   38.123   2.7145   38.123   2.7145  ?   ?       ?      ? 
1 1 1  -15    4   18 o   40.861   1.9325   40.861   1.9325  ?   ?       ?      ? 
1 1 1  -15    4   19 o   21.557   2.3696   21.557   2.3696  ?   ?       ?      ? 
1 1 1  -15    4   20 o   47.157   2.3753   47.157   2.3753  ?   ?       ?      ? 
1 1 1  -15    4   21 o   34.559   2.5171   34.559   2.5171  ?   ?       ?      ? 
1 1 1  -15    4   22 o   13.715   5.1301   13.715   5.1301  ?   ?       ?      ? 
1 1 1  -15    4   23 o   29.742   2.6853   29.742   2.6853  ?   ?       ?      ? 
1 1 1  -15    4   24 o   29.642   3.3484   29.642   3.3484  ?   ?       ?      ? 
1 1 1  -15    4   25 o   15.952   4.5055   15.952   4.5055  ?   ?       ?      ? 
1 1 1  -15    4   26 o   21.698   3.3773   21.698   3.3773  ?   ?       ?      ? 
1 1 1  -15    4   27 f   16.833   2.9265   15.807   4.6134   17.859   3.6020 -2.051775 5.852981 
1 1 1  -15    5    1 o   91.270   3.3050   90.187   3.7996   92.352   5.4089 -2.165138 6.610067 
1 1 1  -15    5    2 o   40.777   2.4633   41.402   2.8829   40.152   3.9951 1.250805 4.926684 
1 1 1  -15    5    3 o   34.287   2.8859   35.271   4.0475   33.303   4.1147 1.968372 5.771764 
1 1 1  -15    5    4 o   47.779   2.5444   44.793   3.7870   50.765   3.3992 -5.972622 5.088798 
1 1 1  -15    5    5 o   51.065   2.4797   49.490   3.3453   52.641   3.6613 -3.151150 4.959460 
1 1 1  -15    5    6 o  119.640   3.7522  119.539   4.8123  119.740   5.7584 -0.2013626 7.504432 
1 1 1  -15    5    7 o  127.665   5.2096  127.130   7.4272  128.199   7.3074 -1.068977 10.41925 
1 1 1  -15    5    8 o  107.976   3.4341  106.455   3.2669  109.498   6.0416 -3.043663 6.868280 
1 1 1  -15    5    9 o   89.290   2.5557   88.443   2.8896   90.138   4.2164 -1.695297 5.111496 
1 1 1  -15    5   10 o   57.787   1.9023   55.514   2.1410   60.060   3.1451 -4.546043 3.804633 
1 1 1  -15    5   11 o   46.795   1.7997   46.902   1.8429   46.688   3.0918 0.2139091 3.599410 
1 1 1  -15    5   12 o   17.055   3.0225   17.223   3.6516   16.886   4.8174 0.3371677 6.045020 
1 1 1  -15    5   13 o   66.698   2.3500   66.698   2.3500  ?   ?       ?      ? 
1 1 1  -15    5   14 o   48.455   2.0113   48.455   2.0113  ?   ?       ?      ? 
1 1 1  -15    5   15 o   46.987   1.9481   46.987   1.9481  ?   ?       ?      ? 
1 1 1  -15    5   16 o   15.608   3.5648   15.608   3.5648  ?   ?       ?      ? 
1 1 1  -15    5   17 f   14.793   3.3802   14.793   3.3802  ?   ?       ?      ? 
1 1 1  -15    5   18 o   45.559   1.9244   45.559   1.9244  ?   ?       ?      ? 
1 1 1  -15    5   19 o   26.467   2.1572   26.467   2.1572  ?   ?       ?      ? 
1 1 1  -15    5   20 o   23.517   2.4059   23.517   2.4059  ?   ?       ?      ? 
1 1 1  -15    5   21 f   36.448   2.9968   36.448   2.9968  ?   ?       ?      ? 
1 1 1  -15    5   22 o   40.012   2.7620   40.012   2.7620  ?   ?       ?      ? 
1 1 1  -15    5   23 o   17.439   5.0656   17.439   5.0656  ?   ?       ?      ? 
1 1 1  -15    5   24 o   31.374   2.8912   31.374   2.8912  ?   ?       ?      ? 
1 1 1  -15    5   25 f   12.599   4.4341   12.599   4.4341  ?   ?       ?      ? 
1 1 1  -15    5   26 o   20.874   4.1412   20.874   4.1412  ?   ?       ?      ? 
1 1 1  -15    5   27 o   9.4580   4.1738   9.4580   4.1738  ?   ?       ?      ? 
1 1 1  -15    6    1 o   63.448   3.1752   61.573   4.3178   65.322   4.6567 -3.749447 6.350436 
1 1 1  -15    6    2 f   66.464   3.1111   66.256   4.1836   66.672   4.6057 -0.4163589 6.222115 
1 1 1  -15    6    3 o  133.395   4.6439  131.899   5.0123  134.892   7.8192 -2.993362 9.287771 
1 1 1  -15    6    4 o  104.080   3.4354  103.607   3.9348  104.553   5.6325 -0.9458542 6.870817 
1 1 1  -15    6    5 o   60.508   2.4227   60.199   3.0892   60.817   3.7328 -0.6180229 4.845338 
1 1 1  -15    6    6 o   32.319   2.4109   32.033   3.0577   32.605   3.7284 -0.5720100 4.821842 
1 1 1  -15    6    7 o   69.858   2.3926   67.641   3.1952   72.075   3.5622 -4.434395 4.785252 
1 1 1  -15    6    8 o  103.437   3.3051  103.574   3.0808  103.301   5.8483 0.2726593 6.610114 
1 1 1  -15    6    9 o   88.737   2.7741   87.367   2.7903   90.107   4.7956 -2.740311 5.548239 
1 1 1  -15    6   10 o  118.541   3.6719  118.384   3.6748  118.699   6.3583 -0.3148956 7.343834 
1 1 1  -15    6   11 o   60.631   2.0653   60.577   2.0245   60.686   3.6005 -0.1091614 4.130636 
1 1 1  -15    6   12 o   97.952   3.1673   98.032   3.0550   97.872   5.5493 0.1601563 6.334682 
1 1 1  -15    6   13 o   74.232   2.4125   74.232   2.4125  ?   ?       ?      ? 
1 1 1  -15    6   14 o   34.867   2.0471   34.867   2.0471  ?   ?       ?      ? 
1 1 1  -15    6   15 o   57.812   2.1992   57.812   2.1992  ?   ?       ?      ? 
1 1 1  -15    6   16 o   62.853   3.0259   62.853   3.0259  ?   ?       ?      ? 
1 1 1  -15    6   17 o   50.802   3.9277   50.802   3.9277  ?   ?       ?      ? 
1 1 1  -15    6   18 o   50.978   4.1478   50.978   4.1478  ?   ?       ?      ? 
1 1 1  -15    6   19 o   31.134   2.2491   31.134   2.2491  ?   ?       ?      ? 
1 1 1  -15    6   20 o   38.278   2.0906   38.278   2.0906  ?   ?       ?      ? 
1 1 1  -15    6   21 o   58.919   2.8002   58.919   2.8002  ?   ?       ?      ? 
1 1 1  -15    6   22 o   10.023   4.0377   10.023   4.0377  ?   ?       ?      ? 
1 1 1  -15    6   23 o   23.358   5.2188   23.358   5.2188  ?   ?       ?      ? 
1 1 1  -15    6   24 o   33.869   2.6736   33.869   2.6736  ?   ?       ?      ? 
1 1 1  -15    6   25 o   26.815   3.3050   26.815   3.3050  ?   ?       ?      ? 
1 1 1  -15    6   26 o   25.832   3.2611   25.832   3.2611  ?   ?       ?      ? 
1 1 1  -15    6   27 o   20.636   4.0273   20.636   4.0273  ?   ?       ?      ? 
1 1 1  -15    7    1 f   57.007   2.9417   54.160   4.3083   59.854   4.0066 -5.694195 5.883454 
1 1 1  -15    7    2 o   79.030   3.4927   78.210   4.8241   79.850   5.0521 -1.639259 6.985373 
1 1 1  -15    7    3 o   35.914   2.5591   33.558   3.1207   38.270   4.0567 -4.711811 5.118217 
1 1 1  -15    7    4 o  137.941   4.5251  136.495   5.4682  139.388   7.2115 -2.893082 9.050227 
1 1 1  -15    7    5 o  133.366   4.4034  127.424   5.9316  139.308   6.5098 -11.88466 8.806893 
1 1 1  -15    7    6 o   52.998   2.5894   53.917   3.8578   52.079   3.4549 1.838261 5.178745 
1 1 1  -15    7    7 o   93.530   3.8017   95.279   5.4515   91.781   5.3003 3.497292 7.603420 
1 1 1  -15    7    8 o   18.212   2.9795   19.761   2.6006   16.663   5.3616 3.098091 5.959026 
1 1 1  -15    7    9 o   12.063   3.1397   10.625   3.6085   13.500   5.1390 -2.875220 6.279379 
1 1 1  -15    7   10 o   38.097   1.8579   38.426   1.9557   37.768   3.1594 0.6574554 3.715706 
1 1 1  -15    7   11 o   16.956   3.2197   14.437   3.3789   19.475   5.4816 -5.038502 6.439331 
1 1 1  -15    7   12 o   53.562   1.9673   54.459   2.0640   52.666   3.3498 1.792877 3.934656 
1 1 1  -15    7   13 o   48.366   1.8783   49.046   2.1007   47.685   3.1142 1.361164 3.756503 
1 1 1  -15    7   14 o   21.139   2.6610   21.139   2.6610  ?   ?       ?      ? 
1 1 1  -15    7   15 o   13.604   3.6244   13.604   3.6244  ?   ?       ?      ? 
1 1 1  -15    7   16 f   84.391   3.0046   84.391   3.0046  ?   ?       ?      ? 
1 1 1  -15    7   17 o  101.440   3.7175  101.440   3.7175  ?   ?       ?      ? 
1 1 1  -15    7   18 o   43.725   2.2191   43.725   2.2191  ?   ?       ?      ? 
1 1 1  -15    7   19 o   24.599   2.5385   24.599   2.5385  ?   ?       ?      ? 
1 1 1  -15    7   20 o   34.961   2.0643   34.961   2.0643  ?   ?       ?      ? 
1 1 1  -15    7   21 o   24.329   3.3769   24.329   3.3769  ?   ?       ?      ? 
1 1 1  -15    7   22 o   18.766   3.9740   18.766   3.9740  ?   ?       ?      ? 
1 1 1  -15    7   23 o   16.230   4.2487   16.230   4.2487  ?   ?       ?      ? 
1 1 1  -15    7   24 f   14.424   4.8114   14.424   4.8114  ?   ?       ?      ? 
1 1 1  -15    7   25 o   13.218   4.8255   13.218   4.8255  ?   ?       ?      ? 
1 1 1  -15    7   26 o   13.142   4.7073   13.142   4.7073  ?   ?       ?      ? 
1 1 1  -15    8    1 o   61.738   2.9699   63.280   4.2288   60.196   4.1712 3.084171 5.939861 
1 1 1  -15    8    2 o   35.726   2.7729   36.349   3.4428   35.103   4.3477 1.246197 5.545796 
1 1 1  -15    8    3 o   65.443   2.3918   66.657   3.1433   64.230   3.6060 2.427155 4.783662 
1 1 1  -15    8    4 o   44.097   2.6541   43.003   4.0322   45.191   3.4522 -2.188766 5.308168 
1 1 1  -15    8    5 o   83.619   3.1634   84.214   4.1310   83.024   4.7921 1.189911 6.326840 
1 1 1  -15    8    6 o  125.290   5.0855  123.899   7.1546  126.682   7.2291 -2.782158 10.17095 
1 1 1  -15    8    7 o   20.956   3.9487   22.546   5.7611   19.366   5.4016 3.179638 7.897319 
1 1 1  -15    8    8 o   77.155   2.5206   75.846   2.4680   78.464   4.3958 -2.617386 5.041253 
1 1 1  -15    8    9 o  122.184   3.5469  121.773   4.2552  122.595   5.6758 -0.8219604 7.093755 
1 1 1  -15    8   10 o   67.113   2.2562   65.489   2.3335   68.737   3.8622 -3.248306 4.512445 
1 1 1  -15    8   11 o   27.110   2.0709   25.359   2.2368   28.861   3.4858 -3.502827 4.141746 
1 1 1  -15    8   12 o   41.985   1.9033   42.243   2.0062   41.727   3.2350 0.5163040 3.806616 
1 1 1  -15    8   13 o   24.093   2.3111   22.537   2.4175   25.650   3.9396 -3.113667 4.622179 
1 1 1  -15    8   14 o   33.893   2.0911   33.893   2.0911  ?   ?       ?      ? 
1 1 1  -15    8   15 o   60.325   2.6418   60.325   2.6418  ?   ?       ?      ? 
1 1 1  -15    8   16 o   52.905   2.0360   52.905   2.0360  ?   ?       ?      ? 
1 1 1  -15    8   17 o   73.240   2.5534   73.240   2.5534  ?   ?       ?      ? 
1 1 1  -15    8   18 o   28.760   2.3560   28.760   2.3560  ?   ?       ?      ? 
1 1 1  -15    8   19 o   28.666   2.6466   28.666   2.6466  ?   ?       ?      ? 
1 1 1  -15    8   20 o   19.911   3.1855   19.911   3.1855  ?   ?       ?      ? 
1 1 1  -15    8   21 o   26.704   3.2026   26.704   3.2026  ?   ?       ?      ? 
1 1 1  -15    8   22 o   37.795   2.7443   37.795   2.7443  ?   ?       ?      ? 
1 1 1  -15    8   23 o   8.6099   3.8720   8.6099   3.8720  ?   ?       ?      ? 
1 1 1  -15    8   24 o   17.968   4.3164   17.968   4.3164  ?   ?       ?      ? 
1 1 1  -15    8   25 o   24.183   3.9903   24.183   3.9903  ?   ?       ?      ? 
1 1 1  -15    8   26 o   13.728   5.0281   13.728   5.0281  ?   ?       ?      ? 
1 1 1  -15    9    1 o   29.822   3.2842   28.179   4.1389   31.466   5.1002 -3.286354 6.568321 
1 1 1  -15    9    2 o   34.751   2.9143   33.059   3.7250   36.444   4.4831 -3.385426 5.828696 
1 1 1  -15    9    3 o   45.994   2.4616   47.146   3.9901   44.842   2.8838 2.304104 4.923130 
1 1 1  -15    9    4 o   28.400   3.6479   25.749   6.0403   31.052   4.0918 -5.302118 7.295778 
1 1 1  -15    9    5 o   44.073   2.1566   45.415   3.2452   42.732   2.8413 2.682125 4.313290 
1 1 1  -15    9    6 o  123.836   4.3078  121.934   5.1573  125.738   6.9014 -3.804039 8.615524 
1 1 1  -15    9    7 o   46.568   2.5315   46.094   3.7387   47.041   3.4142 -0.9467583 5.063068 
1 1 1  -15    9    8 o   59.333   2.0161   58.581   2.3420   60.085   3.2824 -1.504597 4.032277 
1 1 1  -15    9    9 f   57.248   1.9794   58.587   2.3803   55.910   3.1634 2.676846 3.958896 
1 1 1  -15    9   10 o   55.672   1.9604   51.709   2.3345   59.634   3.1500 -7.925270 3.920796 
1 1 1  -15    9   11 o   73.916   2.2369   73.211   2.2655   74.622   3.8577 -1.411240 4.473739 
1 1 1  -15    9   12 o   86.258   2.9202   86.899   2.8449   85.617   5.1007 1.281799 5.840440 
1 1 1  -15    9   13 o   27.006   2.3619   28.472   2.3123   25.541   4.1192 2.930122 4.723808 
1 1 1  -15    9   14 o   21.438   2.8005   21.438   2.8005  ?   ?       ?      ? 
1 1 1  -15    9   15 o   28.686   2.3072   28.686   2.3072  ?   ?       ?      ? 
1 1 1  -15    9   16 o   41.646   2.0707   41.646   2.0707  ?   ?       ?      ? 
1 1 1  -15    9   17 f   15.802   3.8787   15.802   3.8787  ?   ?       ?      ? 
1 1 1  -15    9   18 o   11.473   4.2218   11.473   4.2218  ?   ?       ?      ? 
1 1 1  -15    9   19 o   22.226   3.1459   22.226   3.1459  ?   ?       ?      ? 
1 1 1  -15    9   20 o   31.549   2.4559   31.549   2.4559  ?   ?       ?      ? 
1 1 1  -15    9   21 o   26.256   2.8208   26.256   2.8208  ?   ?       ?      ? 
1 1 1  -15    9   22 o   16.985   4.4036   16.985   4.4036  ?   ?       ?      ? 
1 1 1  -15    9   23 o   20.496   4.2080   20.496   4.2080  ?   ?       ?      ? 
1 1 1  -15    9   24 o   9.7062   4.2196   9.7062   4.2196  ?   ?       ?      ? 
1 1 1  -15    9   25 o   16.105   4.4794   16.105   4.4794  ?   ?       ?      ? 
1 1 1  -15    9   26 o   18.940   4.9076   18.940   4.9076  ?   ?       ?      ? 
1 1 1  -15   10    1 o   34.160   3.1158   35.680   3.7092   32.640   5.0075 3.040146 6.231660 
1 1 1  -15   10    2 o   49.647   2.5264   48.739   4.2093   50.555   2.7953 -1.816490 5.052885 
1 1 1  -15   10    3 o   69.612   2.6226   69.518   3.6619   69.706   3.7555 -0.1882553 5.245265 
1 1 1  -15   10    4 o   11.294   3.4233   11.715   4.7370   10.873   4.9433 0.8422785 6.846533 
1 1 1  -15   10    5 o   46.770   2.6609   47.921   3.8352   45.619   3.6895 2.301510 5.321796 
1 1 1  -15   10    6 o   23.452   3.7848   19.681   6.2491   27.224   4.2718 -7.543255 7.569659 
1 1 1  -15   10    7 o   60.003   2.0809   61.891   3.0505   58.115   2.8310 3.775940 4.161775 
1 1 1  -15   10    8 o   46.145   1.9819   44.423   2.1433   47.866   3.3344 -3.442638 3.963853 
1 1 1  -15   10    9 o   53.584   1.9672   54.562   2.2474   52.606   3.2295 1.955681 3.934473 
1 1 1  -15   10   10 o   11.673   3.2404   10.621   4.0271   12.726   5.0776 -2.105471 6.480700 
1 1 1  -15   10   11 o   63.472   2.1137   64.585   2.2924   62.359   3.5520 2.225372 4.227488 
1 1 1  -15   10   12 o   60.959   2.0703   58.890   2.3128   63.027   3.4344 -4.137047 4.140578 
1 1 1  -15   10   13 o   32.383   2.2003   32.699   2.5177   32.067   3.6091 0.6322479 4.400502 
1 1 1  -15   10   14 o   44.752   1.9350   45.482   2.0068   44.021   3.3091 1.461266 3.870036 
1 1 1  -15   10   15 o   56.786   2.2262   56.786   2.2262  ?   ?       ?      ? 
1 1 1  -15   10   16 o   42.200   2.2313   42.200   2.2313  ?   ?       ?      ? 
1 1 1  -15   10   17 o   16.893   3.8368   16.893   3.8368  ?   ?       ?      ? 
1 1 1  -15   10   18 o   23.283   3.0665   23.283   3.0665  ?   ?       ?      ? 
1 1 1  -15   10   19 o   25.943   2.9306   25.943   2.9306  ?   ?       ?      ? 
1 1 1  -15   10   20 o   32.796   2.6315   32.796   2.6315  ?   ?       ?      ? 
1 1 1  -15   10   21 o   19.502   3.8593   19.502   3.8593  ?   ?       ?      ? 
1 1 1  -15   10   22 o   32.166   2.8930   32.166   2.8930  ?   ?       ?      ? 
1 1 1  -15   10   23 o   12.028   4.8273   12.028   4.8273  ?   ?       ?      ? 
1 1 1  -15   10   24 o   26.376   3.2945   26.376   3.2945  ?   ?       ?      ? 
1 1 1  -15   10   25 o   11.562   5.0151   11.562   5.0151  ?   ?       ?      ? 
1 1 1  -15   11    1 o   23.117   3.9185   24.672   6.4388   21.562   4.4677 3.110346 7.837006 
1 1 1  -15   11    2 o   81.490   2.7873   80.731   4.0935   82.250   3.7840 -1.519905 5.574540 
1 1 1  -15   11    3 o   25.061   3.9948   24.947   6.0341   25.176   5.2367 -0.2289982 7.989612 
1 1 1  -15   11    4 o   16.191   3.8960   14.507   5.1630   17.874   5.8361 -3.366660 7.792098 
1 1 1  -15   11    5 o   52.472   2.7729   50.034   4.3321   54.910   3.4625 -4.876522 5.545800 
1 1 1  -15   11    6 o   74.759   2.7870   73.899   4.5819   75.618   3.1744 -1.719078 5.574090 
1 1 1  -15   11    7 o   70.257   3.0437   70.152   4.4787   70.362   4.1230 -0.2092285 6.087479 
1 1 1  -15   11    8 o   67.570   2.0517   68.342   2.6368   66.798   3.1440 1.544144 4.103351 
1 1 1  -15   11    9 o   34.100   2.0436   32.288   2.3161   35.912   3.3677 -3.623882 4.087290 
1 1 1  -15   11   10 o   21.170   2.9382   21.962   2.9805   20.378   5.0645 1.583860 5.876485 
1 1 1  -15   11   11 f   62.975   2.2740   63.595   2.3663   62.355   3.8839 1.240154 4.547991 
1 1 1  -15   11   12 o   40.022   1.6995   38.246   2.2812   41.797   2.5199 -3.551617 3.399067 
1 1 1  -15   11   13 o   27.537   2.4080   27.465   2.4492   27.609   4.1467 -0.1445217 4.815999 
1 1 1  -15   11   14 o   33.815   2.2392   34.982   2.1990   32.647   3.9012 2.335434 4.478304 
1 1 1  -15   11   15 f   45.965   2.1924   45.965   2.1924  ?   ?       ?      ? 
1 1 1  -15   11   16 o   30.930   2.4633   30.930   2.4633  ?   ?       ?      ? 
1 1 1  -15   11   17 o   66.395   2.3833   66.395   2.3833  ?   ?       ?      ? 
1 1 1  -15   11   18 o   45.631   2.3923   45.631   2.3923  ?   ?       ?      ? 
1 1 1  -15   11   19 o   32.387   2.5324   32.387   2.5324  ?   ?       ?      ? 
1 1 1  -15   11   20 o   16.569   4.3963   16.569   4.3963  ?   ?       ?      ? 
1 1 1  -15   11   21 o   36.993   2.5988   36.993   2.5988  ?   ?       ?      ? 
1 1 1  -15   11   22 o   15.708   4.8295   15.708   4.8295  ?   ?       ?      ? 
1 1 1  -15   11   23 o   27.789   4.1090   27.789   4.1090  ?   ?       ?      ? 
1 1 1  -15   11   24 o   18.478   5.0940   18.478   5.0940  ?   ?       ?      ? 
1 1 1  -15   12    1 o   25.829   4.1463   32.798   5.1631   18.859   6.4892 13.93900 8.292665 
1 1 1  -15   12    2 o   23.450   3.9372   27.426   5.8672   19.473   5.2520 7.952688 7.874460 
1 1 1  -15   12    3 o   24.875   3.2039   28.804   4.2679   20.946   4.7796 7.858267 6.407749 
1 1 1  -15   12    4 o   40.360   2.9021   41.723   4.1688   38.997   4.0387 2.726517 5.804278 
1 1 1  -15   12    5 o   29.387   3.1191   28.698   4.5489   30.076   4.2688 -1.378050 6.238204 
1 1 1  -15   12    6 o   55.314   2.6340   55.328   3.8581   55.300   3.5871 0.2758026E-01 5.268074 
1 1 1  -15   12    7 o   38.484   2.5063   41.287   3.8921   35.681   3.1586 5.605679 5.012541 
1 1 1  -15   12    8 o   34.082   2.3133   34.476   2.4913   33.687   3.8985 0.7888336 4.626550 
1 1 1  -15   12    9 o   26.810   2.7351   28.573   2.5704   25.047   4.8287 3.525705 5.470196 
1 1 1  -15   12   10 o   11.325   3.2540   9.5997   3.8755   13.050   5.2282 -3.450529 6.507953 
1 1 1  -15   12   11 o   36.756   1.7483   35.870   2.2631   37.642   2.6654 -1.771198 3.496607 
1 1 1  -15   12   12 o   34.198   2.1370   33.589   2.4476   34.807   3.5038 -1.218025 4.274047 
1 1 1  -15   12   13 o   29.037   2.6193   32.618   2.5372   25.456   4.5832 7.162455 5.238641 
1 1 1  -15   12   14 o   15.144   3.2030   18.147   3.8253   12.141   5.1385 6.005198 6.406022 
1 1 1  -15   12   15 o   26.556   2.8208   26.556   2.8208  ?   ?       ?      ? 
1 1 1  -15   12   16 o   24.583   3.0591   24.583   3.0591  ?   ?       ?      ? 
1 1 1  -15   12   17 o   31.358   2.5843   31.358   2.5843  ?   ?       ?      ? 
1 1 1  -15   12   18 o   21.458   3.9771   21.458   3.9771  ?   ?       ?      ? 
1 1 1  -15   12   19 o   20.110   3.8616   20.110   3.8616  ?   ?       ?      ? 
1 1 1  -15   12   20 o   26.184   2.7427   26.184   2.7427  ?   ?       ?      ? 
1 1 1  -15   12   21 o   24.308   3.4866   24.308   3.4866  ?   ?       ?      ? 
1 1 1  -15   12   22 o   13.399   4.8783   13.399   4.8783  ?   ?       ?      ? 
1 1 1  -15   12   23 o   20.541   4.6460   20.541   4.6460  ?   ?       ?      ? 
1 1 1  -15   13    1 o   27.664   3.6820   24.647   5.3699   30.680   5.0390 -6.033459 7.363904 
1 1 1  -15   13    2 o   35.003   3.2467   36.320   4.8637   33.685   4.3021 2.635155 6.493369 
1 1 1  -15   13    3 o   15.300   3.8449   16.842   5.8171   13.759   5.0294 3.083077 7.689874 
1 1 1  -15   13    4 o   16.495   4.1144   18.493   6.4977   14.498   5.0490 3.995359 8.228803 
1 1 1  -15   13    5 o   35.435   2.6143   36.943   4.0199   33.927   3.3435 3.016247 5.228655 
1 1 1  -15   13    6 o   37.683   2.9427   35.932   4.4919   39.434   3.8027 -3.501659 5.885423 
1 1 1  -15   13    7 o   20.090   4.2422   23.627   6.1219   16.553   5.8743 7.074003 8.484374 
1 1 1  -15   13    8 o   13.638   3.5312   9.7220   3.9986   17.555   5.8215 -7.832913 7.062491 
1 1 1  -15   13    9 o   26.534   2.2241   24.941   2.9589   28.126   3.3215 -3.184370 4.448290 
1 1 1  -15   13   10 o   30.721   2.3652   30.409   2.8464   31.032   3.7782 -0.6235275 4.730427 
1 1 1  -15   13   11 o   63.165   2.0864   64.097   2.4627   62.232   3.3687 1.864502 4.172895 
1 1 1  -15   13   12 o   20.698   3.4236   20.451   4.3888   20.944   5.2557 -0.4925098 6.847183 
1 1 1  -15   13   13 o   37.004   2.1983   35.348   2.4527   38.659   3.6488 -3.310635 4.396550 
1 1 1  -15   13   14 o   9.0489   2.9857   7.5065   3.5294   10.591   4.8167 -3.084893 5.971377 
1 1 1  -15   13   15 o   8.6522   3.9070   8.6522   3.9070  ?   ?       ?      ? 
1 1 1  -15   13   16 o   21.846   3.4334   21.846   3.4334  ?   ?       ?      ? 
1 1 1  -15   13   17 o   25.946   3.2344   25.946   3.2344  ?   ?       ?      ? 
1 1 1  -15   13   18 o   14.283   4.5531   14.283   4.5531  ?   ?       ?      ? 
1 1 1  -15   13   19 o   35.437   2.6095   35.437   2.6095  ?   ?       ?      ? 
1 1 1  -15   13   20 o   38.914   2.7265   38.914   2.7265  ?   ?       ?      ? 
1 1 1  -15   13   21 o   26.013   3.4573   26.013   3.4573  ?   ?       ?      ? 
1 1 1  -15   13   22 o   11.886   4.8450   11.886   4.8450  ?   ?       ?      ? 
1 1 1  -15   14    1 o   53.730   3.6156   53.796   5.0258   53.663   5.1993 0.1327019 7.231276 
1 1 1  -15   14    2 o   30.854   5.0544   30.906   6.6613   30.803   7.6037 0.1032200 10.10884 
1 1 1  -15   14    3 o   40.466   2.7644   38.621   4.4850   42.312   3.2331 -3.691792 5.528804 
1 1 1  -15   14    4 o   42.878   3.1241   46.588   5.1694   39.168   3.5096 7.420387 6.248169 
1 1 1  -15   14    5 o   73.668   3.2781   70.517   4.5164   76.818   4.7525 -6.300453 6.556264 
1 1 1  -15   14    6 o   18.459   4.4551   19.428   6.5598   17.490   6.0299 1.937834 8.910146 
1 1 1  -15   14    7 o   37.934   1.9275   39.971   2.2231   35.897   3.1495 4.073837 3.855038 
1 1 1  -15   14    8 o   18.070   3.6023   13.789   4.4903   22.352   5.6340 -8.563315 7.204520 
1 1 1  -15   14    9 o   31.219   2.3967   30.925   2.5618   31.513   4.0514 -0.5879421 4.793402 
1 1 1  -15   14   10 o   24.365   2.9810   24.818   3.1992   23.911   5.0309 0.9068069 5.961941 
1 1 1  -15   14   11 o   41.308   1.9272   42.181   2.2893   40.436   3.1010 1.745663 3.854488 
1 1 1  -15   14   12 o   21.777   3.2099   21.915   3.4338   21.640   5.4243 0.2744122 6.419809 
1 1 1  -15   14   13 o   71.161   2.6085   72.186   2.7854   70.136   4.4113 2.049744 5.217081 
1 1 1  -15   14   14 o   48.844   2.1922   47.852   2.4428   49.836   3.6409 -1.984810 4.384469 
1 1 1  -15   14   15 o   36.872   2.3528   36.089   2.6435   37.656   3.8930 -1.566837 4.705677 
1 1 1  -15   14   16 o   30.465   2.7687   30.465   2.7687  ?   ?       ?      ? 
1 1 1  -15   14   17 o   34.551   2.6596   34.551   2.6596  ?   ?       ?      ? 
1 1 1  -15   14   18 o   26.568   2.9343   26.568   2.9343  ?   ?       ?      ? 
1 1 1  -15   14   19 o   11.262   4.4625   11.262   4.4625  ?   ?       ?      ? 
1 1 1  -15   14   20 o   13.665   4.8088   13.665   4.8088  ?   ?       ?      ? 
1 1 1  -15   14   21 o   15.935   5.0101   15.935   5.0101  ?   ?       ?      ? 
1 1 1  -15   15    1 o   46.058   4.1347   50.325   5.1327   41.791   6.4837 8.534107 8.269460 
1 1 1  -15   15    2 o   24.603   4.8187   22.319   5.7931   26.887   7.7019 -4.567453 9.637383 
1 1 1  -15   15    3 o   14.639   4.3755   18.032   7.2517   11.247   4.8983 6.785370 8.751041 
1 1 1  -15   15    4 o   53.375   3.7483   51.931   5.1633   54.819   5.4349 -2.888569 7.496546 
1 1 1  -15   15    5 o   31.922   3.7790   31.176   4.8104   32.668   5.8295 -1.492069 7.557972 
1 1 1  -15   15    6 o   16.488   4.7834   19.192   7.3977   13.784   6.0660 5.408518 9.566718 
1 1 1  -15   15    7 o   15.961   4.1317   16.452   5.2677   15.470   6.3667 0.9820652 8.263424 
1 1 1  -15   15    8 f   17.906   4.0621   17.162   4.5671   18.649   6.7189 -1.487001 8.124182 
1 1 1  -15   15    9 o   33.362   3.5806   34.895   2.7152   31.828   6.6264 3.066669 7.161122 
1 1 1  -15   15   10 o   17.416   3.6767   16.700   4.5667   18.132   5.7635 -1.432821 7.353472 
1 1 1  -15   15   11 f   33.617   2.2721   34.930   2.5580   32.303   3.7559 2.627022 4.544249 
1 1 1  -15   15   12 o   13.733   3.6004   12.918   4.4848   14.547   5.6336 -1.629190 7.200818 
1 1 1  -15   15   13 o   13.771   3.6530   13.668   4.7045   13.874   5.5898 -0.2064705 7.306004 
1 1 1  -15   15   14 o   23.536   2.6620   24.686   3.4570   22.386   4.0488 2.299444 5.323931 
1 1 1  -15   15   15 o   34.394   2.4893   35.281   2.7650   33.506   4.1402 1.775043 4.978605 
1 1 1  -15   15   16 o   22.045   4.0434   22.045   4.0434  ?   ?       ?      ? 
1 1 1  -15   15   17 o   41.492   2.5379   41.492   2.5379  ?   ?       ?      ? 
1 1 1  -15   15   18 o   18.460   4.3505   18.460   4.3505  ?   ?       ?      ? 
1 1 1  -15   15   19 o   21.382   4.2237   21.382   4.2237  ?   ?       ?      ? 
1 1 1  -15   15   20 o   36.516   2.9200   36.516   2.9200  ?   ?       ?      ? 
1 1 1  -15   16    1 f   56.820   4.3381   51.846   5.7556   61.795   6.4922 -9.949226 8.676112 
1 1 1  -15   16    2 o   41.395   3.8514   40.689   4.5121   42.101   6.2430 -1.411114 7.702870 
1 1 1  -15   16    3 o   22.181   5.4257   24.363   7.7214   19.998   7.6245 4.365103 10.85143 
1 1 1  -15   16    4 o   21.341   5.4060   20.758   7.7730   21.924   7.5154 -1.166212 10.81209 
1 1 1  -15   16    5 o   40.852   3.3699   39.732   4.2616   41.972   5.2216 -2.239231 6.739874 
1 1 1  -15   16    6 o   23.290   5.1955   25.980   7.7107   20.600   6.9655 5.379698 10.39101 
1 1 1  -15   16    7 o   16.904   3.3728   16.936   4.6647   16.871   4.8728 0.6496620E-01 6.745620 
1 1 1  -15   16    8 o   36.584   2.1046   38.033   2.5764   35.135   3.3287 2.897873 4.209260 
1 1 1  -15   16    9 o   37.218   2.1406   37.715   2.7123   36.721   3.3125 0.9941025 4.281225 
1 1 1  -15   16   10 o   14.100   3.9362   14.243   4.7488   13.958   6.2788 0.2855310 7.872372 
1 1 1  -15   16   11 o   32.357   3.5077   32.065   2.8443   32.649   6.4129 -0.5837784 7.015351 
1 1 1  -15   16   12 o   14.349   3.8895   13.446   4.6234   15.253   6.2561 -1.806845 7.779070 
1 1 1  -15   16   13 o   26.701   3.1015   29.813   2.7533   23.589   5.5585 6.223701 6.203031 
1 1 1  -15   16   14 o   36.673   2.5131   37.654   2.7191   35.692   4.2272 1.962029 5.026178 
1 1 1  -15   16   15 f   32.855   2.7416   33.602   3.1694   32.108   4.4744 1.494473 5.483173 
1 1 1  -15   16   16 o   16.202   5.2460   16.202   5.2460  ?   ?       ?      ? 
1 1 1  -15   16   17 o   13.101   4.7223   13.101   4.7223  ?   ?       ?      ? 
1 1 1  -15   16   18 o   17.962   5.0658   17.962   5.0658  ?   ?       ?      ? 
1 1 1  -15   17    1 f   18.020   5.2201   19.050   7.4606   16.991   7.3032 2.059481 10.44014 
1 1 1  -15   17    2 f   25.984   4.9565   21.251   6.4592   30.716   7.5197 -9.465155 9.912945 
1 1 1  -15   17    3 o   15.405   4.5888   14.652   5.8798   16.158   7.0468 -1.506498 9.177673 
1 1 1  -15   17    4 o   17.253   5.0338   18.302   7.5343   16.204   6.6775 2.097561 10.06754 
1 1 1  -15   17    5 f   22.107   3.9658   22.996   6.2191   21.218   4.9226 1.778545 7.931558 
1 1 1  -15   17    6 o   20.186   3.7508   24.856   3.5878   15.517   6.5879 9.338630 7.501505 
1 1 1  -15   17    7 o   15.178   4.0121   14.554   4.5803   15.802   6.5884 -1.247516 8.024147 
1 1 1  -15   17    8 o   41.959   2.9355   40.817   3.1644   43.100   4.9452 -2.283104 5.870934 
1 1 1  -15   17    9 o   29.207   3.9770   28.756   3.4253   29.658   7.1788 -0.9026947 7.954074 
1 1 1  -15   17   10 o   13.265   4.0251   11.643   4.6820   14.887   6.5487 -3.243465 8.050276 
1 1 1  -15   17   11 o   14.173   4.1377   8.8556   3.9355   19.491   7.2797 -10.63515 8.275381 
1 1 1  -15   17   12 o   15.071   4.1386   16.657   5.7494   13.484   5.9546 3.173655 8.277240 
1 1 1  -15   17   13 f   11.553   3.5120   10.463   4.4708   12.643   5.4175 -2.180248 7.024077 
1 1 1  -15   17   14 o   12.089   3.5899   10.141   4.3941   14.037   5.6781 -3.896844 7.179751 
1 1 1  -15   17   15 o   13.336   3.2633   11.157   4.5092   15.515   4.7186 -4.357965 6.526687 
1 1 1  -15   17   16 o   19.104   4.9880   19.104   4.9880  ?   ?       ?      ? 
1 1 1  -15   18    1 o   16.176   4.9906   17.099   7.2188   15.252   6.8928 1.846791 9.981110 
1 1 1  -15   18    2 o   26.572   4.4725   23.335   7.7344   29.809   4.4938 -6.474602 8.945067 
1 1 1  -15   18    3 o   14.868   4.5168   13.980   5.8998   15.755   6.8408 -1.774555 9.033510 
1 1 1  -15   18    4 o   17.370   5.0796   17.314   7.4615   17.426   6.8945 -0.1114140 10.15918 
1 1 1  -15   18    5 o   13.466   4.3750   12.571   6.0507   14.361   6.3208 -1.789803 8.750040 
1 1 1  -15   18    6 o   13.232   4.0883   11.093   4.9027   15.370   6.5436 -4.276580 8.176511 
1 1 1  -15   18    7 o   13.496   3.8218   14.661   5.0207   12.330   5.7634 2.330946 7.643550 
1 1 1  -15   18    8 f   10.943   3.3085   10.358   4.4591   11.528   4.8887 -1.169801 6.616929 
1 1 1  -15   18    9 o   26.089   4.1130   29.467   3.0490   22.712   7.6400 6.755196 8.225951 
1 1 1  -15   18   10 o   12.893   3.9700   10.518   4.2724   15.267   6.6925 -4.749273 7.939940 
1 1 1  -15   18   11 o   18.608   4.2933   18.709   4.4818   18.506   7.3242 0.2031116 8.586637 
1 1 1  -15   18   12 o   20.511   4.0544   20.781   4.4646   20.242   6.7690 0.5385780 8.108776 
1 1 1  -15   18   13 o   13.257   3.4838   14.839   4.5910   11.675   5.2412 3.164439 6.967626 
1 1 1  -15   18   14 o   13.421   3.6586   12.942   4.5628   13.901   5.7203 -0.9584694 7.317164 
1 1 1  -15   19    3 o   13.994   4.2874   10.566   4.9877   17.421   6.9750 -6.854799 8.574799 
1 1 1  -15   19    4 o   13.489   3.9787   12.873   5.8281   14.104   5.4178 -1.230347 7.957337 
1 1 1  -15   19    5 o   13.964   4.1751   10.894   4.7064   17.035   6.8975 -6.141249 8.350174 
1 1 1  -15   19    6 o   17.307   4.1969   19.065   5.1427   15.548   6.6340 3.516969 8.393860 
1 1 1  -15   19    7 o   20.095   4.3776   17.772   4.6162   22.418   7.4393 -4.646151 8.755178 
1 1 1  -15   19    8 o   14.109   4.1427   13.198   4.9196   15.019   6.6669 -1.820521 8.285496 
1 1 1  -14  -30    1 o   13.521   5.3047  ?   ?    13.521   5.3047      ?      ? 
1 1 1  -14  -30    2 o   17.749   5.1355  ?   ?    17.749   5.1355      ?      ? 
1 1 1  -14  -30    3 o   10.198   4.6361  ?   ?    10.198   4.6361      ?      ? 
1 1 1  -14  -29    1 o   14.071   5.3208  ?   ?    14.071   5.3208      ?      ? 
1 1 1  -14  -29    2 o   20.193   4.8489  ?   ?    20.193   4.8489      ?      ? 
1 1 1  -14  -29    3 o   16.673   5.6601  ?   ?    16.673   5.6601      ?      ? 
1 1 1  -14  -29    4 o   13.203   3.9830   16.067   6.4500   10.340   4.6747 5.727278 7.965901 
1 1 1  -14  -29    5 o   16.494   4.2872   16.357   6.4966   16.631   5.5959 -0.2735538 8.574399 
1 1 1  -14  -29    6 o   23.050   4.1617   24.169   6.4602   21.930   5.2482 2.238680 8.323380 
1 1 1  -14  -28    1 o   43.961   2.8390  ?   ?    43.961   2.8390      ?      ? 
1 1 1  -14  -28    2 o   28.837   3.5662  ?   ?    28.837   3.5662      ?      ? 
1 1 1  -14  -28    3 o   9.7689   4.4119  ?   ?    9.7689   4.4119      ?      ? 
1 1 1  -14  -28    4 o   14.369   3.8305   14.816   5.8864   13.922   4.9031 0.8935442 7.660937 
1 1 1  -14  -28    5 o   15.077   3.9436   17.248   6.0432   12.906   5.0683 4.342124 7.887197 
1 1 1  -14  -28    6 o   15.494   3.7088   16.466   5.5765   14.522   4.8910 1.943936 7.417527 
1 1 1  -14  -28    7 o   11.700   3.5373   10.774   4.9442   12.625   5.0601 -1.851686 7.074582 
1 1 1  -14  -28    8 o   12.180   3.6363   14.536   5.7687   9.8230   4.4286 4.713068 7.272559 
1 1 1  -14  -27    1 o   15.063   5.1080  ?   ?    15.063   5.1080      ?      ? 
1 1 1  -14  -27    2 o   16.860   4.9475  ?   ?    16.860   4.9475      ?      ? 
1 1 1  -14  -27    3 o   16.981   4.7856  ?   ?    16.981   4.7856      ?      ? 
1 1 1  -14  -27    4 o   14.460   3.7480   15.270   5.8282   13.650   4.7140 1.619965 7.495975 
1 1 1  -14  -27    5 o   13.720   3.7935   15.115   5.7806   12.325   4.9140 2.789746 7.587016 
1 1 1  -14  -27    6 o   10.541   3.3569   11.487   5.1299   9.5955   4.3311 1.891117 6.713749 
1 1 1  -14  -27    7 o   23.027   3.4102   23.389   5.3849   22.666   4.1858 0.7227879 6.820429 
1 1 1  -14  -27    8 o   21.688   3.6116   23.856   5.2797   19.520   4.9295 4.336159 7.223219 
1 1 1  -14  -27    9 o   13.569   3.8253   15.387   5.7567   11.750   5.0390 3.637208 7.650538 
1 1 1  -14  -27   10 o   16.026   4.2020   17.410   6.7928   14.642   4.9484 2.768397 8.404078 
1 1 1  -14  -26    1 o   11.561   4.5124  ?   ?    11.561   4.5124      ?      ? 
1 1 1  -14  -26    2 o   12.418   4.7130  ?   ?    12.418   4.7130      ?      ? 
1 1 1  -14  -26    3 o   15.232   4.8349  ?   ?    15.232   4.8349      ?      ? 
1 1 1  -14  -26    4 o   26.700   2.8954   28.376   4.4829   25.023   3.6656 3.353291 5.790789 
1 1 1  -14  -26    5 o   17.782   3.6717   19.641   5.7634   15.922   4.5506 3.719618 7.343350 
1 1 1  -14  -26    6 o   16.731   3.4387   13.182   5.4694   20.281   4.1695 -7.099476 6.877439 
1 1 1  -14  -26    7 o   22.715   3.5336   16.260   5.7319   29.170   4.1342 -12.91006 7.067266 
1 1 1  -14  -26    8 o   20.747   3.6073   24.723   5.0187   16.771   5.1830 7.951565 7.214590 
1 1 1  -14  -26    9 f   13.174   3.6653   12.960   5.4648   13.388   4.8859 -0.4282827 7.330502 
1 1 1  -14  -26   10 o   14.353   4.0578   14.978   6.3292   13.727   5.0797 1.250752 8.115592 
1 1 1  -14  -26   11 o   12.954   3.9350   14.522   6.2331   11.386   4.8046 3.135902 7.869964 
1 1 1  -14  -25    1 o   34.563   2.8139  ?   ?    34.563   2.8139      ?      ? 
1 1 1  -14  -25    2 o   32.681   2.8737  ?   ?    32.681   2.8737      ?      ? 
1 1 1  -14  -25    3 o   42.038   2.8226  ?   ?    42.038   2.8226      ?      ? 
1 1 1  -14  -25    4 f   14.653   3.7016   15.622   5.7309   13.685   4.6866 1.937840 7.403197 
1 1 1  -14  -25    5 o   14.915   3.5985   18.067   5.6519   11.762   4.4556 6.305583 7.196908 
1 1 1  -14  -25    6 o   32.441   2.4898   32.392   4.1323   32.490   2.7786 -0.9745407E-01 4.979594 
1 1 1  -14  -25    7 o   25.144   2.9866   24.499   4.8827   25.790   3.4405 -1.290276 5.973111 
1 1 1  -14  -25    8 o   9.1627   2.9774   8.9063   4.2707   9.4191   4.1497 -0.5127439 5.954762 
1 1 1  -14  -25    9 o   12.147   3.4824   10.673   4.8674   13.621   4.9816 -2.948521 6.964721 
1 1 1  -14  -25   10 o   12.617   3.6522   13.938   5.6645   11.295   4.6118 2.643170 7.304451 
1 1 1  -14  -25   11 o   15.913   3.7258   12.686   5.7535   19.139   4.7354 -6.452900 7.451677 
1 1 1  -14  -25   12 o   15.865   3.9199   14.524   6.1861   17.205   4.8162 -2.681149 7.839891 
1 1 1  -14  -25   13 o   13.682   3.9552   14.920   6.2618   12.444   4.8336 2.476504 7.910359 
1 1 1  -14  -24    1 o   51.807   2.5258  ?   ?    51.807   2.5258      ?      ? 
1 1 1  -14  -24    2 o   13.832   4.6851  ?   ?    13.832   4.6851      ?      ? 
1 1 1  -14  -24    3 f   43.240   2.4326  ?   ?    43.240   2.4326      ?      ? 
1 1 1  -14  -24    4 o   51.643   2.3980  ?   ?    51.643   2.3980      ?      ? 
1 1 1  -14  -24    5 o   48.775   2.0808   50.922   3.2917   46.628   2.5464 4.294125 4.161667 
1 1 1  -14  -24    6 o   20.829   3.2432   17.368   5.5753   24.290   3.3151 -6.921970 6.486403 
1 1 1  -14  -24    7 o   16.102   3.8320   15.367   5.4334   16.837   5.4050 -1.469630 7.663942 
1 1 1  -14  -24    8 o   20.976   3.2422   21.368   5.0491   20.585   4.0687 0.7833996 6.484423 
1 1 1  -14  -24    9 o   18.567   3.9175   19.813   5.6002   17.322   5.4795 2.490770 7.835009 
1 1 1  -14  -24   10 o   22.848   3.3583   22.173   5.5727   23.524   3.7495 -1.351456 6.716658 
1 1 1  -14  -24   11 o   28.130   2.9581   27.388   4.8975   28.873   3.3189 -1.484896 5.916127 
1 1 1  -14  -24   12 o   17.937   4.0156   20.008   6.5388   15.867   4.6632 4.141530 8.031240 
1 1 1  -14  -24   13 o   20.452   3.7409   17.914   6.5634   22.990   3.5913 -5.075722 7.481702 
1 1 1  -14  -24   14 o   12.437   3.7633   14.740   6.1839   10.133   4.2905 4.607175 7.526530 
1 1 1  -14  -23    1 o   14.288   4.5860  ?   ?    14.288   4.5860      ?      ? 
1 1 1  -14  -23    2 o   15.377   4.1444  ?   ?    15.377   4.1444      ?      ? 
1 1 1  -14  -23    3 o   29.611   3.3522  ?   ?    29.611   3.3522      ?      ? 
1 1 1  -14  -23    4 o   12.827   4.4328  ?   ?    12.827   4.4328      ?      ? 
1 1 1  -14  -23    5 o   16.027   3.4569   19.672   5.3154   12.381   4.4211 7.291158 6.913736 
1 1 1  -14  -23    6 o   13.413   3.3261   13.844   5.2794   12.981   4.0471 0.8628969 6.652148 
1 1 1  -14  -23    7 o   18.285   3.2771   22.781   4.7175   13.790   4.5499 8.991234 6.554111 
1 1 1  -14  -23    8 o   30.865   2.2938   30.966   3.7310   30.763   2.6693 0.2030811 4.587545 
1 1 1  -14  -23    9 o   48.258   2.2507   49.210   3.6092   47.306   2.6901 1.904198 4.501423 
1 1 1  -14  -23   10 o   48.196   2.2608   49.315   3.7725   47.077   2.4925 2.238350 4.521530 
1 1 1  -14  -23   11 o   42.334   2.2244   45.188   3.7085   39.480   2.4574 5.708179 4.448753 
1 1 1  -14  -23   12 o   31.870   2.8195   33.423   5.0883   30.318   2.4307 3.105106 5.639082 
1 1 1  -14  -23   13 o   32.607   2.8117   34.526   4.9141   30.688   2.7337 3.838211 5.623315 
1 1 1  -14  -23   14 o   12.335   3.6273   13.354   5.8189   11.316   4.3325 2.037907 7.254670 
1 1 1  -14  -23   15 o   16.726   3.6156   15.124   6.2465   18.327   3.6431 -3.202800 7.231216 
1 1 1  -14  -23   16 o   19.631   3.8003   18.553   6.6092   20.709   3.7535 -2.156103 7.600665 
1 1 1  -14  -22    1 o   72.414   2.6167  ?   ?    72.414   2.6167      ?      ? 
1 1 1  -14  -22    2 o   33.275   2.5177  ?   ?    33.275   2.5177      ?      ? 
1 1 1  -14  -22    3 o   65.061   2.1747  ?   ?    65.061   2.1747      ?      ? 
1 1 1  -14  -22    4 o   53.046   2.2972  ?   ?    53.046   2.2972      ?      ? 
1 1 1  -14  -22    5 o   21.946   3.2880   24.093   4.6490   19.799   4.6508 4.294044 6.575975 
1 1 1  -14  -22    6 o   21.102   2.9564   20.856   4.9906   21.349   3.1710 -0.4929199 5.912819 
1 1 1  -14  -22    7 o   25.576   2.5592   24.049   4.3824   27.103   2.6442 -3.054022 5.118358 
1 1 1  -14  -22    8 o   18.351   3.5232   16.879   5.8617   19.822   3.9107 -2.943369 7.046497 
1 1 1  -14  -22    9 o   15.670   3.3350   14.909   5.3408   16.432   3.9957 -1.522176 6.670079 
1 1 1  -14  -22   10 o   42.348   2.1589   43.293   3.5538   41.402   2.4522 1.891491 4.317751 
1 1 1  -14  -22   11 o   21.446   3.4959   22.793   5.8952   20.099   3.7592 2.694393 6.991732 
1 1 1  -14  -22   12 o   11.737   3.2949   11.672   5.0330   11.802   4.2538 -0.1296215 6.589849 
1 1 1  -14  -22   13 o   24.327   3.8048   24.963   6.9482   23.691   3.1032 1.272797 7.609695 
1 1 1  -14  -22   14 o   23.285   3.3798   24.992   5.8982   21.578   3.3021 3.414474 6.759620 
1 1 1  -14  -22   15 o   13.209   3.6126   13.846   5.8280   12.572   4.2707 1.273959 7.225275 
1 1 1  -14  -22   16 o   31.057   3.4427   32.042   6.3717   30.073   2.6099 1.968937 6.885453 
1 1 1  -14  -22   17 o   14.077   3.4126   12.425   5.5433   15.730   3.9819 -3.305419 6.825248 
1 1 1  -14  -21    1 o   27.447   2.8665  ?   ?    27.447   2.8665      ?      ? 
1 1 1  -14  -21    2 o   23.780   3.2350  ?   ?    23.780   3.2350      ?      ? 
1 1 1  -14  -21    3 o   81.011   2.6904  ?   ?    81.011   2.6904      ?      ? 
1 1 1  -14  -21    4 o   70.201   2.3643  ?   ?    70.201   2.3643      ?      ? 
1 1 1  -14  -21    5 o   82.682   2.8993   82.412   5.0666   82.951   2.8200 -0.5382996 5.798548 
1 1 1  -14  -21    6 o   66.300   2.4419   67.330   4.1476   65.270   2.5787 2.060143 4.883890 
1 1 1  -14  -21    7 o   27.524   2.2485   27.880   3.6346   27.168   2.6482 0.7127132 4.497005 
1 1 1  -14  -21    8 o   21.944   2.7267   23.243   4.3283   20.645   3.3174 2.598053 5.453383 
1 1 1  -14  -21    9 o   57.891   2.4425   57.998   3.7700   57.783   3.1065 0.2149391 4.885015 
1 1 1  -14  -21   10 o   13.115   3.3584   13.351   5.1823   12.879   4.2731 0.4718266 6.716779 
1 1 1  -14  -21   11 o   14.866   3.3371   19.115   5.3039   10.616   4.0514 8.499423 6.674276 
1 1 1  -14  -21   12 o   19.328   3.4360   21.255   5.8569   17.400   3.5947 3.854172 6.872093 
1 1 1  -14  -21   13 o   19.452   3.5739   20.137   6.1017   18.767   3.7231 1.369934 7.147866 
1 1 1  -14  -21   14 o   24.135   3.5809   24.937   6.5406   23.334   2.9176 1.602547 7.161836 
1 1 1  -14  -21   15 o   14.942   3.5743   16.095   6.0173   13.789   3.8594 2.305356 7.148663 
1 1 1  -14  -21   16 o   29.221   3.3910   29.958   6.2994   28.483   2.5126 1.475222 6.781995 
1 1 1  -14  -21   17 o   16.739   4.4376   20.892   6.9410   12.587   5.5311 8.304485 8.875258 
1 1 1  -14  -21   18 o   17.086   4.3466   20.031   6.4430   14.141   5.8360 5.890254 8.693151 
1 1 1  -14  -20    1 o   43.486   2.4475  ?   ?    43.486   2.4475      ?      ? 
1 1 1  -14  -20    2 f   35.201   2.8753  ?   ?    35.201   2.8753      ?      ? 
1 1 1  -14  -20    3 o   37.479   2.2769  ?   ?    37.479   2.2769      ?      ? 
1 1 1  -14  -20    4 o   49.762   2.1247  ?   ?    49.762   2.1247      ?      ? 
1 1 1  -14  -20    5 o   54.966   2.1418  ?   ?    54.966   2.1418      ?      ? 
1 1 1  -14  -20    6 o   75.778   2.4605   74.878   4.2030   76.679   2.5595 -1.801178 4.920993 
1 1 1  -14  -20    7 o   52.204   1.8999   54.212   3.1709   50.196   2.0938 4.016754 3.799870 
1 1 1  -14  -20    8 o   18.150   2.9772   17.809   4.7959   18.491   3.5291 -0.6822128 5.954435 
1 1 1  -14  -20    9 o   36.724   1.8995   39.734   2.9192   33.714   2.4311 6.020096 3.798988 
1 1 1  -14  -20   10 o   12.046   3.1675   12.304   4.9660   11.788   3.9333 0.5159407 6.334965 
1 1 1  -14  -20   11 o   33.813   2.0318   35.428   3.2704   32.197   2.4120 3.231216 4.063610 
1 1 1  -14  -20   12 o   18.501   2.9852   17.775   5.2447   19.228   2.8530 -1.452463 5.970465 
1 1 1  -14  -20   13 o   28.964   2.3886   31.807   4.0293   26.121   2.5663 5.686001 4.777190 
1 1 1  -14  -20   14 f   26.533   2.9264   28.132   5.3270   24.934   2.4248 3.198282 5.852891 
1 1 1  -14  -20   15 f   22.339   3.5210   23.375   6.4075   21.302   2.9212 2.072912 7.041944 
1 1 1  -14  -20   16 o   19.812   4.9592   19.094   6.1434   20.531   7.7866 -1.436911 9.918319 
1 1 1  -14  -20   17 o   26.265   5.1450   21.528   6.8239   31.002   7.7018 -9.473692 10.28996 
1 1 1  -14  -20   18 o   21.057   5.0643   20.542   6.1272   21.571   8.0650 -1.028975 10.12854 
1 1 1  -14  -20   19 o   15.465   4.2229   15.207   5.8317   15.723   6.1092 -0.5158634 8.445786 
1 1 1  -14  -19    1 o   17.208   4.0557  ?   ?    17.208   4.0557      ?      ? 
1 1 1  -14  -19    2 o   58.388   2.1336  ?   ?    58.388   2.1336      ?      ? 
1 1 1  -14  -19    3 o   21.892   2.9234  ?   ?    21.892   2.9234      ?      ? 
1 1 1  -14  -19    4 o   34.526   2.3577  ?   ?    34.526   2.3577      ?      ? 
1 1 1  -14  -19    5 o   43.633   1.9488  ?   ?    43.633   1.9488      ?      ? 
1 1 1  -14  -19    6 o   33.504   1.9941   32.204   3.4172   34.804   2.0564 -2.600342 3.988224 
1 1 1  -14  -19    7 o  148.915   4.7925  147.509   7.6389  150.320   5.7895 -2.811081 9.584984 
1 1 1  -14  -19    8 o  102.445   3.3568  101.516   5.9021  103.374   3.1995 -1.858673 6.713518 
1 1 1  -14  -19    9 o   64.111   2.1593   65.051   3.6746   63.171   2.2689 1.880398 4.318662 
1 1 1  -14  -19   10 o   10.710   2.8889   9.5919   4.3362   11.828   3.8183 -2.235818 5.777765 
1 1 1  -14  -19   11 o   47.233   1.9034   49.313   3.1553   45.153   2.1296 4.160172 3.806707 
1 1 1  -14  -19   12 o   48.926   1.9741   50.520   3.4029   47.331   2.0020 3.189602 3.948150 
1 1 1  -14  -19   13 o   38.665   1.8832   40.767   3.1103   36.563   2.1240 4.203938 3.766372 
1 1 1  -14  -19   14 o   37.184   1.9782   39.144   3.2012   35.223   2.3249 3.921135 3.956355 
1 1 1  -14  -19   15 o   13.026   3.6752   12.567   5.7094   13.486   4.6295 -0.9187374 7.350450 
1 1 1  -14  -19   16 o   29.212   3.6271   33.707   4.5152   24.718   5.6777 8.988483 7.254223 
1 1 1  -14  -19   17 o   19.293   5.0236   16.329   6.5595   22.257   7.6104 -5.927629 10.04715 
1 1 1  -14  -19   18 o   15.536   4.2094   15.708   5.6882   15.364   6.2064 0.3438864 8.418751 
1 1 1  -14  -19   19 o   14.335   3.9327   16.329   5.5564   12.342   5.5670 3.987229 7.865414 
1 1 1  -14  -19   20 o   14.170   4.2495   14.877   5.9790   13.462   6.0402 1.415253 8.498919 
1 1 1  -14  -18    1 o   74.651   3.4486  ?   ?    74.651   3.4486      ?      ? 
1 1 1  -14  -18    2 o  184.205   5.4890  ?   ?   184.205   5.4890      ?      ? 
1 1 1  -14  -18    3 o   42.089   2.0301  ?   ?    42.089   2.0301      ?      ? 
1 1 1  -14  -18    4 o   31.626   2.3012  ?   ?    31.626   2.3012      ?      ? 
1 1 1  -14  -18    5 o   32.208   2.2403  ?   ?    32.208   2.2403      ?      ? 
1 1 1  -14  -18    6 o   35.818   1.9917  ?   ?    35.818   1.9917      ?      ? 
1 1 1  -14  -18    7 o   58.085   2.0279   62.495   3.1148   53.675   2.5977 8.820831 4.055861 
1 1 1  -14  -18    8 o   64.807   2.1487   65.531   3.6747   64.083   2.2280 1.448494 4.297357 
1 1 1  -14  -18    9 o   53.217   1.8440   55.809   2.9211   50.625   2.2514 5.183537 3.688056 
1 1 1  -14  -18   10 o   25.250   2.4569   26.441   4.2565   24.060   2.4552 2.381470 4.913820 
1 1 1  -14  -18   11 o   15.860   3.0308   17.515   4.7578   14.205   3.7560 3.310351 6.061637 
1 1 1  -14  -18   12 o   25.074   2.0463   26.439   3.4427   23.709   2.2127 2.730236 4.092504 
1 1 1  -14  -18   13 o   27.022   1.9191   31.427   2.9089   22.618   2.5039 8.809174 3.838182 
1 1 1  -14  -18   14 o   27.144   1.8235   31.647   2.8477   22.641   2.2786 9.006599 3.647058 
1 1 1  -14  -18   15 f   31.628   2.2473   35.994   3.8817   27.262   2.2657 8.731760 4.494524 
1 1 1  -14  -18   16 f   17.069   4.7055   15.233   6.1995   18.904   7.0804 -3.671265 9.410901 
1 1 1  -14  -18   17 o   36.081   3.0081   41.372   4.3439   30.789   4.1622 10.58251 6.016104 
1 1 1  -14  -18   18 o   33.500   3.3169   35.783   3.5921   31.217   5.5770 4.566132 6.633739 
1 1 1  -14  -18   19 o   26.800   4.1098   34.359   4.4402   19.242   6.9170 15.11668 8.219507 
1 1 1  -14  -18   20 o   15.256   4.1046   18.698   6.1535   11.814   5.4337 6.883631 8.209229 
1 1 1  -14  -18   21 o   13.805   3.7154   16.962   5.6589   10.648   4.8160 6.313637 7.430838 
1 1 1  -14  -17    1 o   68.128   2.3960  ?   ?    68.128   2.3960      ?      ? 
1 1 1  -14  -17    2 o   39.729   2.4096  ?   ?    39.729   2.4096      ?      ? 
1 1 1  -14  -17    3 o   90.381   2.6853  ?   ?    90.381   2.6853      ?      ? 
1 1 1  -14  -17    4 o  137.506   4.2579  ?   ?   137.506   4.2579      ?      ? 
1 1 1  -14  -17    5 o   65.269   2.6133  ?   ?    65.269   2.6133      ?      ? 
1 1 1  -14  -17    6 o   30.259   1.8810  ?   ?    30.259   1.8810      ?      ? 
1 1 1  -14  -17    7 o  147.264   3.8314  145.751   6.3476  148.777   4.2924 -3.026291 7.662735 
1 1 1  -14  -17    8 o   80.390   2.1500   81.973   3.5438   78.808   2.4355 3.164803 4.300019 
1 1 1  -14  -17    9 o   85.573   2.2052   85.372   3.5416   85.774   2.6284 -0.4022064 4.410380 
1 1 1  -14  -17   10 o   57.284   1.6141   58.671   2.5356   55.896   1.9979 2.774994 3.228151 
1 1 1  -14  -17   11 o   88.756   2.3877   88.615   3.9770   88.897   2.6436 -0.2825317 4.775455 
1 1 1  -14  -17   12 o   48.862   1.8100   49.642   2.9997   48.083   2.0262 1.558510 3.619923 
1 1 1  -14  -17   13 o   29.560   2.0538   30.034   3.2459   29.087   2.5174 0.9471302 4.107681 
1 1 1  -14  -17   14 o   11.304   2.9669   13.038   4.8271   9.5702   3.4510 3.467850 5.933865 
1 1 1  -14  -17   15 o   15.814   4.1378   13.525   4.8841   18.103   6.6807 -4.577999 8.275678 
1 1 1  -14  -17   16 o   16.906   4.1807   17.027   6.2196   16.784   5.5882 0.2426033 8.361317 
1 1 1  -14  -17   17 o   20.102   3.7965   21.140   5.7743   19.063   4.9307 2.077602 7.593060 
1 1 1  -14  -17   18 o   26.340   3.5921   32.607   3.3882   20.072   6.3351 12.53432 7.184240 
1 1 1  -14  -17   19 o   36.683   4.0600   53.948   4.4303   19.419   6.8049 34.52920 8.120025 
1 1 1  -14  -17   20 o   29.329   3.3463   42.516   3.5911   16.142   5.6477 26.37459 6.692697 
1 1 1  -14  -17   21 o   17.399   3.7671   22.630   5.6744   12.167   4.9563 10.46266 7.534233 
1 1 1  -14  -17   22 o   17.728   3.9419   24.206   6.1594   11.249   4.9209 12.95694 7.883756 
1 1 1  -14  -16    1 o   85.213   2.3918  ?   ?    85.213   2.3918      ?      ? 
1 1 1  -14  -16    2 o   63.572   2.4344  ?   ?    63.572   2.4344      ?      ? 
1 1 1  -14  -16    3 o   22.351   2.1653  ?   ?    22.351   2.1653      ?      ? 
1 1 1  -14  -16    4 o   72.074   2.3190  ?   ?    72.074   2.3190      ?      ? 
1 1 1  -14  -16    5 o   83.135   2.8279  ?   ?    83.135   2.8279      ?      ? 
1 1 1  -14  -16    6 o  131.744   4.2453  ?   ?   131.744   4.2453      ?      ? 
1 1 1  -14  -16    7 o   89.209   2.8237  ?   ?    89.209   2.8237      ?      ? 
1 1 1  -14  -16    8 o  123.899   3.3040  132.893   4.8955  114.906   4.4384 17.98734 6.607961 
1 1 1  -14  -16    9 f  106.393   2.7200  111.364   4.1790  101.423   3.4827 9.940735 5.440022 
1 1 1  -14  -16   10 o   35.555   1.3373   35.153   2.0465   35.957   1.7222 -0.8046494 2.674689 
1 1 1  -14  -16   11 o   33.497   1.3612   34.732   2.0452   32.261   1.7970 2.471149 2.722497 
1 1 1  -14  -16   12 o   94.808   2.4688   94.602   4.0179   95.015   2.8699 -0.4123306 4.937556 
1 1 1  -14  -16   13 o   33.062   1.5318   30.264   2.5686   35.860   1.6698 -5.596569 3.063675 
1 1 1  -14  -16   14 o   18.082   2.1268   20.740   3.0709   15.424   2.9432 5.316057 4.253609 
1 1 1  -14  -16   15 o   54.350   1.7898   55.403   2.4408   53.298   2.6184 2.104992 3.579576 
1 1 1  -14  -16   16 o   38.748   2.7242   42.534   3.8624   34.962   3.8427 7.572613 5.448352 
1 1 1  -14  -16   17 o   19.140   3.3570   26.231   4.2327   12.048   5.2117 14.18296 6.713987 
1 1 1  -14  -16   18 o   23.337   4.6686   22.660   5.0444   24.014   7.8573 -1.353706 9.337163 
1 1 1  -14  -16   19 o   15.674   3.3934   19.550   4.8083   11.798   4.7896 7.752153 6.786742 
1 1 1  -14  -16   20 o   14.827   3.9141   13.369   5.4446   16.286   5.6246 -2.917151 7.828147 
1 1 1  -14  -16   21 o   18.784   5.4812   18.784   5.4812  ?   ?       ?      ? 
1 1 1  -14  -16   22 o   17.871   3.6239   25.139   5.4307   10.602   4.7997 14.53635 7.247754 
1 1 1  -14  -15    1 f  122.041   2.9126  117.957   4.7480  126.125   3.3749 -8.168419 5.825278 
1 1 1  -14  -15    2 o   74.219   2.1770  ?   ?    74.219   2.1770      ?      ? 
1 1 1  -14  -15    3 o  154.707   4.8337  ?   ?   154.707   4.8337      ?      ? 
1 1 1  -14  -15    4 o   57.431   1.9554  ?   ?    57.431   1.9554      ?      ? 
1 1 1  -14  -15    5 o   69.881   2.2117  ?   ?    69.881   2.2117      ?      ? 
1 1 1  -14  -15    6 o   53.721   1.8261  ?   ?    53.721   1.8261      ?      ? 
1 1 1  -14  -15    7 o   48.320   1.8231  ?   ?    48.320   1.8231      ?      ? 
1 1 1  -14  -15    8 o   46.775   1.6935  ?   ?    46.775   1.6935      ?      ? 
1 1 1  -14  -15    9 o   73.609   2.0181   75.677   3.2373   71.540   2.4105 4.137016 4.036192 
1 1 1  -14  -15   10 o  102.481   2.6355  103.480   4.1753  101.482   3.2171 1.998589 5.270930 
1 1 1  -14  -15   11 o   53.934   1.4584   54.688   2.3293   53.180   1.7555 1.507332 2.916746 
1 1 1  -14  -15   12 o   86.574   2.2399   84.845   3.6802   88.303   2.5545 -3.458321 4.479845 
1 1 1  -14  -15   13 o   47.119   1.5117   45.510   2.3495   48.729   1.9027 -3.219330 3.023340 
1 1 1  -14  -15   14 o   24.284   1.5341   27.422   2.3404   21.145   1.9840 6.277399 3.068137 
1 1 1  -14  -15   15 o   65.320   2.8502   70.259   2.8616   60.381   4.9300 9.877468 5.700312 
1 1 1  -14  -15   16 o   26.383   2.5884   27.440   2.4096   25.327   4.5817 2.113382 5.176719 
1 1 1  -14  -15   17 o   24.570   3.4170   22.236   4.8454   26.905   4.8193 -4.669689 6.833963 
1 1 1  -14  -15   18 o   12.804   3.4810   11.430   4.8472   14.178   4.9973 -2.748010 6.961938 
1 1 1  -14  -15   19 o   16.949   3.7358   18.336   5.4286   15.562   5.1337 2.773677 7.471567 
1 1 1  -14  -15   20 o   21.747   3.1503   29.839   3.7384   13.656   5.0717 16.18313 6.300612 
1 1 1  -14  -15   21 o   14.534   3.9954   15.645   5.9663   13.423   5.3156 2.221209 7.990719 
1 1 1  -14  -15   22 o   24.558   3.7573   33.826   4.0561   15.290   6.3260 18.53537 7.514630 
1 1 1  -14  -15   23 o   11.670   5.1273   11.670   5.1273  ?   ?       ?      ? 
1 1 1  -14  -14    1 o   52.075   1.5124   56.165   2.3334   47.985   1.9246 8.179832 3.024759 
1 1 1  -14  -14    2 o   79.375   3.2855  ?   ?    79.375   3.2855      ?      ? 
1 1 1  -14  -14    3 o   49.181   2.6347  ?   ?    49.181   2.6347      ?      ? 
1 1 1  -14  -14    4 o   75.464   2.6801  ?   ?    75.464   2.6801      ?      ? 
1 1 1  -14  -14    5 f   44.945   1.5893  ?   ?    44.945   1.5893      ?      ? 
1 1 1  -14  -14    6 o   29.963   1.6582  ?   ?    29.963   1.6582      ?      ? 
1 1 1  -14  -14    7 o   71.080   2.2352  ?   ?    71.080   2.2352      ?      ? 
1 1 1  -14  -14    8 f   13.624   2.9013  ?   ?    13.624   2.9013      ?      ? 
1 1 1  -14  -14    9 o  120.882   3.1316  124.285   4.8289  117.479   3.9888 6.806038 6.263291 
1 1 1  -14  -14   10 o   99.204   2.4406  101.241   3.8696   97.167   2.9752 4.073631 4.881184 
1 1 1  -14  -14   11 f   69.005   1.8800   69.636   2.8892   68.375   2.4064 1.260597 3.760083 
1 1 1  -14  -14   12 o   14.110   2.2272   12.447   3.7288   15.773   2.4368 -3.325524 4.454400 
1 1 1  -14  -14   13 o   41.896   1.3126   45.472   1.9593   38.319   1.7473 7.152618 2.625256 
1 1 1  -14  -14   14 o   28.449   1.4366   26.724   2.3206   30.175   1.6943 -3.450924 2.873296 
1 1 1  -14  -14   15 o   17.642   2.9536   19.448   2.8371   15.836   5.1814 3.612512 5.907290 
1 1 1  -14  -14   16 o   11.941   3.2109   11.555   3.8942   12.328   5.1064 -0.7726011 6.421849 
1 1 1  -14  -14   17 o   51.270   2.8666   54.300   3.6464   48.239   4.4241 6.061214 5.733116 
1 1 1  -14  -14   18 o   43.241   3.2517   43.241   3.2517  ?   ?       ?      ? 
1 1 1  -14  -14   19 o   31.957   3.0928   42.092   3.0182   21.823   5.3992 20.26880 6.185520 
1 1 1  -14  -14   20 o   41.844   3.0771   52.684   4.1575   31.004   4.5374 21.67937 6.154116 
1 1 1  -14  -14   21 o   16.710   3.7865   22.319   5.8171   11.101   4.8490 11.21829 7.573097 
1 1 1  -14  -14   22 o   11.736   3.5256   12.610   5.1722   10.863   4.7925 1.746419 7.051262 
1 1 1  -14  -14   23 o   19.869   3.7708   26.498   4.8369   13.240   5.7862 13.25855 7.541625 
1 1 1  -14  -14   24 o   13.377   3.8563   17.247   6.3261   9.5070   4.4119 7.739688 7.712581 
1 1 1  -14  -13    1 o   95.716   2.4452   90.358   4.0470  101.074   2.7456 -10.71517 4.890469 
1 1 1  -14  -13    2 o   16.885   1.5701   17.519   2.1335   16.251   2.3040 1.268488 3.140108 
1 1 1  -14  -13    3 o   98.437   3.0661  ?   ?    98.437   3.0661      ?      ? 
1 1 1  -14  -13    4 o  161.446   5.1668  ?   ?   161.446   5.1668      ?      ? 
1 1 1  -14  -13    5 o  128.404   4.0759  ?   ?   128.404   4.0759      ?      ? 
1 1 1  -14  -13    6 o   63.344   2.2816  ?   ?    63.344   2.2816      ?      ? 
1 1 1  -14  -13    7 o   45.181   1.5126  ?   ?    45.181   1.5126      ?      ? 
1 1 1  -14  -13    8 o   92.220   3.1853  ?   ?    92.220   3.1853      ?      ? 
1 1 1  -14  -13    9 o   76.309   2.3380  ?   ?    76.309   2.3380      ?      ? 
1 1 1  -14  -13   10 o   49.165   1.3762   52.471   2.1024   45.859   1.7764 6.611877 2.752348 
1 1 1  -14  -13   11 o  108.436   2.8903  116.858   4.3096  100.014   3.8526 16.84485 5.780544 
1 1 1  -14  -13   12 o   26.285   1.3215   28.526   2.0961   24.043   1.6097 4.483107 2.642925 
1 1 1  -14  -13   13 o   22.237   1.4037   22.984   2.1537   21.489   1.8007 1.495596 2.807360 
1 1 1  -14  -13   14 o   74.537   2.0290   79.528   3.1270   69.547   2.5864 9.981133 4.058017 
1 1 1  -14  -13   15 o   29.029   1.7628   31.147   1.9411   26.910   2.9432 4.237341 3.525681 
1 1 1  -14  -13   16 o   12.332   2.9497   11.209   3.9309   13.454   4.3989 -2.244274 5.899405 
1 1 1  -14  -13   17 o   23.332   2.3615   21.454   2.5338   25.209   3.9857 -3.755768 4.722945 
1 1 1  -14  -13   18 o   12.416   3.3713   10.680   4.5914   14.152   4.9378 -3.472029 6.742640 
1 1 1  -14  -13   19 o   12.176   3.4958   12.385   5.0347   11.966   4.8514 0.4191809 6.991698 
1 1 1  -14  -13   20 o   12.854   3.7998   13.481   5.3095   12.227   5.4371 1.254018 7.599512 
1 1 1  -14  -13   21 o   12.400   3.5431   12.151   5.1805   12.649   4.8349 -0.4976358 7.086164 
1 1 1  -14  -13   22 o   12.795   3.5615   12.727   5.1104   12.863   4.9620 -0.1360302 7.123088 
1 1 1  -14  -13   23 o   18.393   4.4335   16.084   5.9614   20.702   6.5638 -4.617405 8.866928 
1 1 1  -14  -13   24 o   14.060   3.7604   18.222   6.0716   9.8978   4.4381 8.324179 7.520741 
1 1 1  -14  -12    1 o  159.964   4.4870  155.640   5.7669  164.288   6.8758 -8.648132 8.974066 
1 1 1  -14  -12    2 o  121.261   2.9792  118.531   4.6666  123.991   3.7048 -5.459503 5.958379 
1 1 1  -14  -12    3 o   73.294   1.9317   74.439   3.0856   72.149   2.3247 2.290085 3.863332 
1 1 1  -14  -12    4 o   42.901   1.5401  ?   ?    42.901   1.5401      ?      ? 
1 1 1  -14  -12    5 o   50.249   2.1901  ?   ?    50.249   2.1901      ?      ? 
1 1 1  -14  -12    6 o   15.480   1.8826  ?   ?    15.480   1.8826      ?      ? 
1 1 1  -14  -12    7 o   34.255   1.3729  ?   ?    34.255   1.3729      ?      ? 
1 1 1  -14  -12    8 o  101.536   3.2941  ?   ?   101.536   3.2941      ?      ? 
1 1 1  -14  -12    9 o  151.144   4.7323  ?   ?   151.144   4.7323      ?      ? 
1 1 1  -14  -12   10 o  102.450   3.0752  ?   ?   102.450   3.0752      ?      ? 
1 1 1  -14  -12   11 o   65.587   1.6148   66.340   2.6089   64.835   1.9037 1.505241 3.229628 
1 1 1  -14  -12   12 f   23.219   1.1564   26.027   1.7882   20.411   1.4667 5.615646 2.312813 
1 1 1  -14  -12   13 o   59.283   1.5235   61.595   2.4046   56.971   1.8713 4.623894 3.046998 
1 1 1  -14  -12   14 o   15.507   1.6739   16.876   2.7567   14.138   1.8995 2.737675 3.347736 
1 1 1  -14  -12   15 o   33.269   1.3975   37.600   1.8762   28.938   2.0717 8.661942 2.795005 
1 1 1  -14  -12   16 o   42.283   1.4635   41.837   1.9884   42.728   2.1479 -0.8908463 2.926951 
1 1 1  -14  -12   17 o   55.336   2.0698   54.227   2.4235   56.446   3.3560 -2.218906 4.139573 
1 1 1  -14  -12   18 o   17.252   3.1872   18.061   4.6994   16.443   4.3069 1.618431 6.374441 
1 1 1  -14  -12   19 o   11.541   3.2317   13.332   4.9585   9.7495   4.1459 3.582184 6.463381 
1 1 1  -14  -12   20 f   30.265   2.6358   30.178   4.1127   30.353   3.2978 -0.1752567 5.271560 
1 1 1  -14  -12   21 o   35.895   2.5154   38.766   3.3175   33.024   3.7821 5.741699 5.030883 
1 1 1  -14  -12   22 o   23.882   3.3711   22.469   4.7956   25.294   4.7392 -2.824896 6.742278 
1 1 1  -14  -12   23 o   16.673   3.7620   17.007   5.1261   16.338   5.5076 0.6694317 7.524021 
1 1 1  -14  -12   24 o   16.952   4.2839   16.360   5.8953   17.545   6.2172 -1.185373 8.567886 
1 1 1  -14  -12   25 o   20.430   4.0723   21.348   6.0119   19.512   5.4947 1.836348 8.144620 
1 1 1  -14  -11    1 o  122.588   3.7763  136.850   5.2778  108.325   5.4025 28.52557 7.552621 
1 1 1  -14  -11    2 o  104.769   2.9899  107.184   4.7961  102.354   3.5715 4.829727 5.979793 
1 1 1  -14  -11    3 o   84.549   2.2436   86.663   3.5360   82.434   2.7626 4.229286 4.487237 
1 1 1  -14  -11    4 o  107.052   3.2869  ?   ?   107.052   3.2869      ?      ? 
1 1 1  -14  -11    5 f   92.584   2.8185  ?   ?    92.584   2.8185      ?      ? 
1 1 1  -14  -11    6 o   94.786   3.3350  ?   ?    94.786   3.3350      ?      ? 
1 1 1  -14  -11    7 o  111.531   3.4515  ?   ?   111.531   3.4515      ?      ? 
1 1 1  -14  -11    8 o   66.850   2.5402  ?   ?    66.850   2.5402      ?      ? 
1 1 1  -14  -11    9 o   23.268   1.0079  ?   ?    23.268   1.0079      ?      ? 
1 1 1  -14  -11   10 o  138.449   4.7047  ?   ?   138.449   4.7047      ?      ? 
1 1 1  -14  -11   11 o   15.513   1.2863  ?   ?    15.513   1.2863      ?      ? 
1 1 1  -14  -11   12 o   41.675   1.1885   46.427   1.6825   36.923   1.6792 9.504913 2.377058 
1 1 1  -14  -11   13 o   48.013   1.2417   50.097   1.8823   45.928   1.6200 4.168625 2.483439 
1 1 1  -14  -11   14 o   47.453   1.2142   47.042   1.9476   47.864   1.4505 -0.8221092 2.428372 
1 1 1  -14  -11   15 o   53.903   1.5817   53.191   2.2204   54.616   2.2532 -1.424984 3.163388 
1 1 1  -14  -11   16 o   44.465   1.5862   41.962   2.0104   46.969   2.4540 -5.007011 3.172388 
1 1 1  -14  -11   17 o   44.811   1.6773   44.508   2.0361   45.113   2.6661 -0.6057320 3.354674 
1 1 1  -14  -11   18 o   65.743   2.8857   66.022   4.1811   65.465   3.9785 0.5566254 5.771461 
1 1 1  -14  -11   19 o   37.407   2.1525   39.003   3.1013   35.812   2.9858 3.190407 4.304995 
1 1 1  -14  -11   20 o   9.4057   2.9686   8.3831   3.9257   10.428   4.4543 -2.045236 5.937277 
1 1 1  -14  -11   21 o   29.744   2.6460   25.827   3.7124   33.660   3.7714 -7.832958 5.292026 
1 1 1  -14  -11   22 o   12.204   3.8071   10.314   4.5547   14.094   6.1018 -3.779651 7.614265 
1 1 1  -14  -11   23 o   42.805   2.5447   40.061   3.5514   45.549   3.6455 -5.487183 5.089437 
1 1 1  -14  -11   24 o   18.478   3.1603   11.890   4.9451   25.066   3.9365 -13.17582 6.320549 
1 1 1  -14  -11   25 o   11.028   3.3645   11.689   4.9573   10.366   4.5503 1.323170 6.729094 
1 1 1  -14  -10    1 o   30.268   1.4145   29.253   1.8663   31.284   2.1261 -2.030888 2.829050 
1 1 1  -14  -10    2 o   77.304   2.4440   80.312   3.3107   74.296   3.5961 6.016617 4.888023 
1 1 1  -14  -10    3 o   77.894   2.2547   67.660   3.3260   88.127   3.0451 -20.46728 4.509395 
1 1 1  -14  -10    4 o  140.667   6.5953  ?   ?   140.667   6.5953      ?      ? 
1 1 1  -14  -10    5 o  117.012   3.4243  ?   ?   117.012   3.4243      ?      ? 
1 1 1  -14  -10    6 o   27.345   1.0455  ?   ?    27.345   1.0455      ?      ? 
1 1 1  -14  -10    7 f   47.109   1.6809  ?   ?    47.109   1.6809      ?      ? 
1 1 1  -14  -10    8 o   14.945   0.6700  ?   ?    14.945   0.6700      ?      ? 
1 1 1  -14  -10    9 o   39.660   1.5014  ?   ?    39.660   1.5014      ?      ? 
1 1 1  -14  -10   10 o   28.361   1.0477  ?   ?    28.361   1.0477      ?      ? 
1 1 1  -14  -10   11 o   67.040   2.0724  ?   ?    67.040   2.0724      ?      ? 
1 1 1  -14  -10   12 o   36.662   1.2713  ?   ?    36.662   1.2713      ?      ? 
1 1 1  -14  -10   13 o   67.930   2.2137  ?   ?    67.930   2.2137      ?      ? 
1 1 1  -14  -10   14 o   6.2741   1.9839  ?   ?    6.2741   1.9839      ?      ? 
1 1 1  -14  -10   15 o   36.320   1.4867   37.759   1.6954   34.880   2.4426 2.879639 2.973323 
1 1 1  -14  -10   16 o   56.032   1.8842   55.627   2.2585   56.438   3.0167 -0.8107109 3.768481 
1 1 1  -14  -10   17 o   31.986   1.5302   30.927   1.7644   33.046   2.5005 -2.118849 3.060326 
1 1 1  -14  -10   18 o   40.310   1.5759   40.097   1.9212   40.523   2.4985 -0.4263115 3.151795 
1 1 1  -14  -10   19 o   21.373   2.3367   23.542   3.4175   19.204   3.1876 4.337513 4.673320 
1 1 1  -14  -10   20 o   12.456   3.2552   13.579   4.5000   11.333   4.7047 2.246021 6.510322 
1 1 1  -14  -10   21 f   28.737   2.2394   28.038   3.2871   29.437   3.0420 -1.398863 4.478728 
1 1 1  -14  -10   22 o   27.523   2.6910   22.794   4.3995   32.251   3.1002 -9.456972 5.382034 
1 1 1  -14  -10   23 o   41.024   2.3487   39.849   3.6393   42.199   2.9701 -2.349987 4.697468 
1 1 1  -14  -10   24 o   11.629   3.4916   13.865   5.5592   9.3940   4.2263 4.470586 6.983283 
1 1 1  -14  -10   25 o   16.220   3.8201   19.705   5.8070   12.736   4.9651 6.969000 7.640262 
1 1 1  -14  -10   26 o   30.768   2.7564   31.501   4.0780   30.035   3.7096 1.466072 5.512845 
1 1 1  -14   -9    1 o   19.308   1.8474   15.511   3.0296   23.104   2.1149 -7.593472 3.694757 
1 1 1  -14   -9    2 o   71.898   3.1580   99.715   3.1764   44.081   5.4591 55.63455 6.315964 
1 1 1  -14   -9    3 o  107.143   3.2201   93.109   4.5900  121.176   4.5176 -28.06742 6.440211 
1 1 1  -14   -9    4 o  246.529   7.4045  221.909   12.895  271.149   7.2821 -49.24048 14.80902 
1 1 1  -14   -9    5 o  113.711   4.6869  ?   ?   113.711   4.6869      ?      ? 
1 1 1  -14   -9    6 o   15.839   0.7582  ?   ?    15.839   0.7582      ?      ? 
1 1 1  -14   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -9   14 o   39.986   1.0689  ?   ?    39.986   1.0689      ?      ? 
1 1 1  -14   -9   15 o   6.3087   2.4077  ?   ?    6.3087   2.4077      ?      ? 
1 1 1  -14   -9   16 o   24.898   1.0876   23.341   1.6365   26.454   1.4330 -3.113003 2.175191 
1 1 1  -14   -9   17 o   34.391   1.1773   31.658   1.7751   37.124   1.5471 -5.465906 2.354679 
1 1 1  -14   -9   18 o   55.533   2.0479   54.437   2.3723   56.629   3.3387 -2.191986 4.095723 
1 1 1  -14   -9   19 o   36.638   1.9307   34.849   2.7363   38.428   2.7246 -3.579472 3.861384 
1 1 1  -14   -9   20 o   24.535   2.1127   26.509   3.0374   22.561   2.9375 3.947649 4.225475 
1 1 1  -14   -9   21 o   12.127   3.0205   9.6316   4.3116   14.623   4.2313 -4.991405 6.041015 
1 1 1  -14   -9   22 o   23.310   3.0675   20.848   5.0588   25.772   3.4710 -4.923531 6.135064 
1 1 1  -14   -9   23 o   30.879   2.5269   31.430   3.8595   30.327   3.2628 1.103006 5.053891 
1 1 1  -14   -9   24 o   21.155   3.1791   18.791   5.0580   23.520   3.8528 -4.728907 6.358292 
1 1 1  -14   -9   25 o   11.871   3.6426   12.961   5.2069   10.782   5.0952 2.178485 7.285119 
1 1 1  -14   -9   26 o   44.932   2.9096   43.798   4.6518   46.066   3.4962 -2.268726 5.819149 
1 1 1  -14   -8    1 o   56.205   2.0124   60.967   2.8209   51.442   2.8707 9.525169 4.024714 
1 1 1  -14   -8    2 o   71.697   2.5273   92.359   3.2433   51.035   3.8768 41.32425 5.054520 
1 1 1  -14   -8    3 o   27.019   1.1384   26.547   1.6884   27.492   1.5275 -0.9454365 2.276828 
1 1 1  -14   -8    4 o   71.254   2.2446   77.891   3.0773   64.617   3.2685 13.27394 4.489190 
1 1 1  -14   -8    5 o   19.941   1.1323  ?   ?    19.941   1.1323      ?      ? 
1 1 1  -14   -8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -8   15 o   63.485   1.7200  ?   ?    63.485   1.7200      ?      ? 
1 1 1  -14   -8   16 o   87.853   3.2284  ?   ?    87.853   3.2284      ?      ? 
1 1 1  -14   -8   17 f   76.988   1.9885   72.812   2.9567   81.163   2.6596 -8.350700 3.976902 
1 1 1  -14   -8   18 o  103.637   3.3154  101.337   4.2550  105.938   5.0854 -4.601334 6.630756 
1 1 1  -14   -8   19 f   11.787   2.7346   12.947   3.3308   10.627   4.3379 2.320038 5.469194 
1 1 1  -14   -8   20 o   44.819   2.1604   42.009   3.0898   47.629   3.0205 -5.620533 4.320896 
1 1 1  -14   -8   21 o   12.549   3.1240   13.218   4.8797   11.880   3.9021 1.338759 6.248050 
1 1 1  -14   -8   22 o   17.729   3.7787   17.989   5.2460   17.468   5.4399 0.5211124 7.557303 
1 1 1  -14   -8   23 o   15.167   3.5481   16.291   5.5233   14.043   4.4551 2.248541 7.096148 
1 1 1  -14   -8   24 o   32.927   2.6761   37.615   3.8703   28.240   3.6970 9.375027 5.352287 
1 1 1  -14   -8   25 o   30.128   3.1596   30.672   4.0603   29.585   4.8422 1.086384 6.319257 
1 1 1  -14   -8   26 o   27.159   3.6105   24.682   6.2901   29.636   3.5463 -4.954361 7.220907 
1 1 1  -14   -8   27 o   15.591   3.7808   16.982   5.6172   14.201   5.0619 2.780400 7.561516 
1 1 1  -14   -7    1 o  241.477   7.0472  243.132   10.005  239.822   9.9278 3.309967 14.09443 
1 1 1  -14   -7    2 o  204.517   7.5707  ?   ?   204.517   7.5707      ?      ? 
1 1 1  -14   -7    3 o  164.509   5.3405  131.730   7.8713  197.288   7.2197 -65.55826 10.68094 
1 1 1  -14   -7    4 o   62.689   1.8058   63.544   2.3614   61.834   2.7326 1.709438 3.611542 
1 1 1  -14   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -7   16 o   44.038   2.3410  ?   ?    44.038   2.3410      ?      ? 
1 1 1  -14   -7   17 o   48.132   2.4197  ?   ?    48.132   2.4197      ?      ? 
1 1 1  -14   -7   18 o   93.280   2.4894   91.317   3.6090   95.243   3.4299 -3.926712 4.978900 
1 1 1  -14   -7   19 o   29.677   1.2121   27.287   1.9027   32.067   1.5021 -4.780119 2.424144 
1 1 1  -14   -7   20 o   70.167   2.9134   66.445   4.4245   73.889   3.7917 -7.444382 5.826869 
1 1 1  -14   -7   21 o   32.450   2.0661   32.533   3.3440   32.368   2.4274 0.1653252 4.132175 
1 1 1  -14   -7   22 f   22.791   2.8342   22.372   4.7045   23.210   3.1620 -0.8380184 5.668422 
1 1 1  -14   -7   23 f   48.876   2.3074   49.460   3.5435   48.293   2.9563 1.166378 4.614753 
1 1 1  -14   -7   24 o   21.896   3.3926   22.479   5.3812   21.313   4.1329 1.166283 6.785155 
1 1 1  -14   -7   25 o   16.392   4.1614   17.356   5.9334   15.428   5.8364 1.927966 8.322810 
1 1 1  -14   -7   26 o   26.855   3.3206   31.144   4.8357   22.566   4.5522 8.578400 6.641282 
1 1 1  -14   -7   27 f   15.142   3.7816   16.599   5.7093   13.684   4.9605 2.915726 7.563221 
1 1 1  -14   -6    1 o  182.152   5.1560  184.090   7.2270  180.214   7.3558 3.875778 10.31199 
1 1 1  -14   -6    2 o   86.951   2.6703   85.112   3.4266   88.791   4.0964 -3.679131 5.340643 
1 1 1  -14   -6    3 o  100.066   3.0218   92.350   4.2111  107.782   4.3348 -15.43250 6.043546 
1 1 1  -14   -6    4 o   87.091   2.8059   81.401   3.7626   92.782   4.1636 -11.38110 5.611837 
1 1 1  -14   -6    5 o   69.885   2.9561   69.885   2.9561  ?   ?       ?      ? 
1 1 1  -14   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -6   16 o   13.284   0.8702  ?   ?    13.284   0.8702      ?      ? 
1 1 1  -14   -6   17 o   45.749   1.8855  ?   ?    45.749   1.8855      ?      ? 
1 1 1  -14   -6   18 o   66.535   2.0660   69.331   2.5951   63.738   3.2155 5.593468 4.132068 
1 1 1  -14   -6   19 o   52.672   1.6879   53.374   2.1960   51.970   2.5639 1.403637 3.375835 
1 1 1  -14   -6   20 o   49.790   1.9595   50.726   3.0910   48.855   2.4091 1.870358 3.918945 
1 1 1  -14   -6   21 o   11.737   2.8791   11.345   4.4789   12.128   3.6190 -0.7828293 5.758241 
1 1 1  -14   -6   22 o   38.276   2.0300   38.584   3.0712   37.969   2.6554 0.6153793 4.059969 
1 1 1  -14   -6   23 o   67.219   2.7412   68.804   4.4449   65.633   3.2093 3.171303 5.482379 
1 1 1  -14   -6   24 o   20.971   2.7020   23.921   3.8605   18.021   3.7814 5.900274 5.403960 
1 1 1  -14   -6   25 o   12.527   3.6543   12.018   5.2026   13.035   5.1330 -1.016772 7.308558 
1 1 1  -14   -6   26 o   43.730   2.5027   47.609   3.8817   39.852   3.1600 7.757107 5.005332 
1 1 1  -14   -6   27 o   10.829   3.4520   13.016   5.7176   8.6422   3.8697 4.373571 6.904054 
1 1 1  -14   -6   28 o   15.386   4.2417   16.891   6.4974   13.880   5.4545 3.011496 8.483402 
1 1 1  -14   -5    1 o  175.167   5.3659  178.362   6.5360  171.972   8.5120 6.389786 10.73186 
1 1 1  -14   -5    2 o   38.808   1.5388   38.858   2.0643   38.759   2.2825 0.9954071E-01 3.077514 
1 1 1  -14   -5    3 o  109.682   3.7396  102.774   4.9469  116.590   5.6097 -13.81637 7.479282 
1 1 1  -14   -5    4 o   20.457   1.3652   20.665   1.8008   20.248   2.0523 0.4171753 2.730388 
1 1 1  -14   -5    5 o   16.599   1.1913   13.986   1.5943   19.211   1.7706 -5.225142 2.382641 
1 1 1  -14   -5    6 o  129.085   3.3725  129.085   3.3725  ?   ?       ?      ? 
1 1 1  -14   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -5   17 o   22.210   1.0913   20.914   1.8099   23.506   1.2199 -2.592346 2.182661 
1 1 1  -14   -5   18 o   58.877   1.4503   57.876   1.6607   59.878   2.3782 -2.002033 2.900629 
1 1 1  -14   -5   19 o   9.8955   2.3360   11.179   3.5875   8.6122   2.9927 2.566689 4.671920 
1 1 1  -14   -5   20 o   28.898   1.5111   27.452   2.1155   30.344   2.1584 -2.891800 3.022228 
1 1 1  -14   -5   21 o   36.291   2.0779   37.834   3.3806   34.748   2.4173 3.086269 4.155895 
1 1 1  -14   -5   22 o   16.956   3.0839   15.080   5.4449   18.832   2.8973 -3.751092 6.167745 
1 1 1  -14   -5   23 f   53.803   2.8378   51.986   4.3147   55.620   3.6874 -3.634212 5.675696 
1 1 1  -14   -5   24 o   69.275   3.4423   69.195   5.7326   69.354   3.8124 -0.1591873 6.884533 
1 1 1  -14   -5   25 o   46.653   2.7280   48.625   4.6151   44.681   2.9103 3.944454 5.456060 
1 1 1  -14   -5   26 o   25.739   3.9753   27.415   6.2806   24.062   4.8750 3.352985 7.950618 
1 1 1  -14   -5   27 o   14.080   3.4861   17.102   5.4784   11.058   4.3126 6.043304 6.972198 
1 1 1  -14   -5   28 o   20.472   3.8654   23.559   5.3443   17.384   5.5859 6.175148 7.730718 
1 1 1  -14   -4    1 o   31.672   1.7866   31.406   2.4020   31.938   2.6453 -0.5320835 3.573123 
1 1 1  -14   -4    2 o  122.796   3.7564  119.763   5.1674  125.828   5.4533 -6.065590 7.512728 
1 1 1  -14   -4    3 o   96.651   3.5294   87.420   4.9047  105.882   5.0764 -18.46248 7.058767 
1 1 1  -14   -4    4 o   67.961   2.2563   66.272   2.9231   69.651   3.4378 -3.378899 4.512519 
1 1 1  -14   -4    5 o  149.273   4.8418  133.820   6.8328  164.726   6.8618 -30.90625 9.683569 
1 1 1  -14   -4    6 o  203.547   5.5594  202.999   7.6667  204.094   8.0529 -1.094742 11.11874 
1 1 1  -14   -4    7 o   42.107   1.3501   42.107   1.3501  ?   ?       ?      ? 
1 1 1  -14   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -14   -4   17 o   56.795   1.3775   56.083   1.5783   57.508   2.2580 -1.424229 2.754904 
1 1 1  -14   -4   18 o   54.512   1.5265   59.042   1.5472   49.983   2.6319 9.058506 3.053000 
1 1 1  -14   -4   19 o   48.368   1.3852   49.932   1.4324   46.805   2.3713 3.126911 2.770343 
1 1 1  -14   -4   20 o   76.604   2.1078   78.240   2.1860   74.968   3.6046 3.271454 4.215674 
1 1 1  -14   -4   21 o   34.424   2.0013   35.309   3.3691   33.539   2.1611 1.770294 4.002657 
1 1 1  -14   -4   22 o   28.297   2.4905   26.376   3.9680   30.218   3.0108 -3.842669 4.980942 
1 1 1  -14   -4   23 o   36.315   2.2436   40.771   3.6015   31.859   2.6766 8.912045 4.487223 
1 1 1  -14   -4   24 o   48.188   2.4946   44.676   4.2199   51.701   2.6617 -7.024345 4.989184 
1 1 1  -14   -4   25 o   30.337   2.8981   33.746   4.9752   26.929   2.9737 6.816418 5.796134 
1 1 1  -14   -4   26 o   14.943   3.5801   12.614   5.5566   17.272   4.5159 -4.657654 7.160251 
1 1 1  -14   -4   27 o   11.382   3.3708   12.546   5.2377   10.217   4.2446 2.328243 6.741655 
1 1 1  -14   -4   28 o   35.924   2.6609   38.430   4.2356   33.417   3.2221 5.013039 5.321861 
1 1 1  -14   -3    1 o  195.411   5.8033  199.448   7.0996  191.374   9.1819 8.074524 11.60652 
1 1 1  -14   -3    2 o   75.301   2.7014   68.948   3.7554   81.655   3.8842 -12.70657 5.402737 
1 1 1  -14   -3    3 o  147.117   7.4940  ?   ?   147.117   7.4940      ?      ? 
1 1 1  -14   -3    4 o  164.481   5.1205  153.046   6.9635  175.916   7.5092 -22.86928 10.24096 
1 1 1  -14   -3    5 o  149.895   4.7220  153.287   5.5341  146.502   7.6527 6.784454 9.444036 
1 1 1  -14   -3    6 o  115.344   3.9233  103.464   5.2022  127.224   5.8742 -23.75980 7.846598 
1 1 1  -14   -3    7 o  117.574   3.0164  106.029   3.4019  129.119   4.9821 -23.09039 6.032753 
1 1 1  -14   -3    8 o   19.283   1.3012   19.283   1.3012  ?   ?       ?      ? 
1 1 1  -14   -3    9 f   86.155   3.2897   86.155   3.2897  ?   ?       ?      ? 
1 1 1  -14   -3   10 o   8.6923   1.1119   8.6923   1.1119  ?   ?       ?      ? 
1 1 1  -14   -3   11 o   58.252   2.2572   58.252   2.2572  ?   ?       ?      ? 
1 1 1  -14   -3   12 o   83.594   3.1796   83.594   3.1796  ?   ?       ?      ? 
1 1 1  -14   -3   13 o   35.399   2.2977   35.399   2.2977  ?   ?       ?      ? 
1 1 1  -14   -3   14 o   19.225   1.1697   19.225   1.1697  ?   ?       ?      ? 
1 1 1  -14   -3   15 o   70.682   2.9357   70.682   2.9357  ?   ?       ?      ? 
1 1 1  -14   -3   16 o   69.041   1.9055   69.041   1.9055  ?   ?       ?      ? 
1 1 1  -14   -3   17 o   9.3072   2.6092   9.3072   2.6092  ?   ?       ?      ? 
1 1 1  -14   -3   18 o   18.331   1.2045   18.313   1.5936   18.349   1.8066 -0.3574753E-01 2.409003 
1 1 1  -14   -3   19 o   28.735   1.1470   26.352   1.4462   31.118   1.7806 -4.765669 2.293903 
1 1 1  -14   -3   20 o   42.898   1.5156   40.914   1.6765   44.882   2.5254 -3.968376 3.031262 
1 1 1  -14   -3   21 o   36.547   1.5065   32.053   2.1969   41.041   2.0619 -8.987671 3.012975 
1 1 1  -14   -3   22 o   22.915   2.4520   16.678   3.7587   29.153   3.1499 -12.47486 4.904097 
1 1 1  -14   -3   23 o   68.603   2.5097   61.123   3.8955   76.083   3.1654 -14.96033 5.019435 
1 1 1  -14   -3   24 o   43.209   2.4926   37.518   3.6827   48.900   3.3600 -11.38215 4.985208 
1 1 1  -14   -3   25 o   48.499   2.9244   43.550   5.2409   53.447   2.5967 -9.896412 5.848889 
1 1 1  -14   -3   26 o   9.4078   2.8434   8.4865   3.9323   10.329   4.1082 -1.842441 5.686829 
1 1 1  -14   -3   27 f   25.655   3.5143   24.272   6.4408   27.038   2.8136 -2.765284 7.028550 
1 1 1  -14   -3   28 o   30.342   3.6715   30.615   6.5609   30.069   3.2975 0.5457363 7.342973 
1 1 1  -14   -2    1 o   47.881   1.8834   47.639   2.3469   48.123   2.9464 -0.4841309 3.766823 
1 1 1  -14   -2    2 o   65.415   2.1478   67.451   2.5575   63.379   3.4513 4.072105 4.295604 
1 1 1  -14   -2    3 o   53.426   1.7892   52.577   2.5638   54.276   2.4962 -1.698708 3.578304 
1 1 1  -14   -2    4 o   64.229   2.2693   63.300   3.0608   65.158   3.3512 -1.857563 4.538556 
1 1 1  -14   -2    5 o   72.565   2.3762   73.821   3.0138   71.310   3.6745 2.510429 4.752364 
1 1 1  -14   -2    6 o  138.761   4.1385  140.111   5.3220  137.412   6.3393 2.699493 8.277073 
1 1 1  -14   -2    7 o  204.163   5.3062  200.531   5.6277  207.796   8.9974 -7.265778 10.61242 
1 1 1  -14   -2    8 o  164.027   4.4282  162.066   5.5192  165.988   6.9265 -3.922668 8.856455 
1 1 1  -14   -2    9 o  126.465   5.0376  126.465   5.0376  ?   ?       ?      ? 
1 1 1  -14   -2   10 o   61.404   1.8797   61.404   1.8797  ?   ?       ?      ? 
1 1 1  -14   -2   11 o   65.208   2.3643   65.208   2.3643  ?   ?       ?      ? 
1 1 1  -14   -2   12 o   47.564   1.4471   47.564   1.4471  ?   ?       ?      ? 
1 1 1  -14   -2   13 o   36.092   1.6842   36.092   1.6842  ?   ?       ?      ? 
1 1 1  -14   -2   14 o  109.372   5.5639  109.372   5.5639  ?   ?       ?      ? 
1 1 1  -14   -2   15 o   67.806   2.0352   67.806   2.0352  ?   ?       ?      ? 
1 1 1  -14   -2   16 f   17.634   1.5954   17.634   1.5954  ?   ?       ?      ? 
1 1 1  -14   -2   17 o   18.685   1.5817   18.685   1.5817  ?   ?       ?      ? 
1 1 1  -14   -2   18 o   69.915   2.0539   65.848   3.0228   73.983   2.7816 -8.134537 4.107893 
1 1 1  -14   -2   19 o   55.507   1.7400   56.951   1.8998   54.062   2.9158 2.888958 3.480075 
1 1 1  -14   -2   20 o   63.129   1.6549   60.823   2.0391   65.436   2.6071 -4.612911 3.309804 
1 1 1  -14   -2   21 o   53.519   1.9775   56.016   2.8466   51.023   2.7458 4.992973 3.955069 
1 1 1  -14   -2   22 o   41.918   1.7715   45.299   2.5497   38.538   2.4599 6.761513 3.542928 
1 1 1  -14   -2   23 o   61.694   2.3700   56.467   2.8007   66.920   3.8240 -10.45201 4.739937 
1 1 1  -14   -2   24 o   62.969   2.5454   60.992   3.2730   64.947   3.8993 -3.954533 5.090896 
1 1 1  -14   -2   25 o   27.414   2.3340   27.128   3.4547   27.700   3.1393 -0.5722008 4.668027 
1 1 1  -14   -2   26 f   30.910   2.2749   28.507   3.6555   33.313   2.7090 -4.806292 4.549867 
1 1 1  -14   -2   27 o   39.204   2.5549   37.083   3.8361   41.325   3.3755 -4.242229 5.109721 
1 1 1  -14   -2   28 o   45.315   3.2878   43.751   5.6196   46.880   3.4144 -3.128536 6.575612 
1 1 1  -14   -1    1 o   26.946   2.1343   26.957   2.8423   26.935   3.1847 0.2216721E-01 4.268598 
1 1 1  -14   -1    2 o  166.580   5.5373  161.839   7.0946  171.321   8.5037 -9.482010 11.07456 
1 1 1  -14   -1    3 o  173.178   5.3076  174.847   7.3719  171.509   7.6379 3.337234 10.61523 
1 1 1  -14   -1    4 o   75.545   2.3438   75.446   3.0091   75.644   3.5944 -0.1981888 4.687641 
1 1 1  -14   -1    5 o   97.010   3.2061   95.972   4.0026   98.047   5.0096 -2.075302 6.412225 
1 1 1  -14   -1    6 o   85.189   2.9979   85.848   3.8338   84.531   4.6099 1.316872 5.995724 
1 1 1  -14   -1    7 o  204.299   5.2766  206.721   6.4689  201.878   8.3381 4.842636 10.55322 
1 1 1  -14   -1    8 f   91.678   2.5247   89.649   2.8045   93.708   4.1990 -4.058876 5.049406 
1 1 1  -14   -1    9 o   78.554   2.3935   78.554   2.3935  ?   ?       ?      ? 
1 1 1  -14   -1   10 o  111.029   4.8310  111.029   4.8310  ?   ?       ?      ? 
1 1 1  -14   -1   11 o  103.506   3.5700  103.506   3.5700  ?   ?       ?      ? 
1 1 1  -14   -1   12 o   90.601   3.8495   90.601   3.8495  ?   ?       ?      ? 
1 1 1  -14   -1   13 o   53.193   2.4357   53.193   2.4357  ?   ?       ?      ? 
1 1 1  -14   -1   14 o   89.349   2.5864   89.349   2.5864  ?   ?       ?      ? 
1 1 1  -14   -1   15 o   81.247   2.9791   81.247   2.9791  ?   ?       ?      ? 
1 1 1  -14   -1   16 o   28.540   1.6075   28.540   1.6075  ?   ?       ?      ? 
1 1 1  -14   -1   17 o   66.032   2.4388   66.032   2.4388  ?   ?       ?      ? 
1 1 1  -14   -1   18 o   11.925   2.8514   11.925   2.8514  ?   ?       ?      ? 
1 1 1  -14   -1   19 o   41.116   1.2683   39.561   1.6657   42.671   1.9129 -3.109123 2.536531 
1 1 1  -14   -1   20 f   64.181   1.8293   64.693   2.1894   63.669   2.9312 1.024155 3.658601 
1 1 1  -14   -1   21 o   30.520   1.3187   29.802   1.5727   31.237   2.1170 -1.434509 2.637307 
1 1 1  -14   -1   22 o   46.295   1.9517   47.103   2.2784   45.487   3.1695 1.616329 3.903390 
1 1 1  -14   -1   23 o   63.061   1.9938   61.638   2.9255   64.484   2.7096 -2.845798 3.987559 
1 1 1  -14   -1   24 o   47.988   1.7397   48.287   2.4472   47.690   2.4732 0.5966530 3.479356 
1 1 1  -14   -1   25 o   36.316   2.2297   36.444   2.8515   36.188   3.4287 0.2558784 4.459467 
1 1 1  -14   -1   26 o   15.324   3.0519   14.424   4.7440   16.224   3.8407 -1.800552 6.103779 
1 1 1  -14   -1   27 o   14.294   3.2841   16.692   4.9795   11.896   4.2831 4.796021 6.568102 
1 1 1  -14   -1   28 o   14.874   3.5911   15.559   5.8461   14.188   4.1724 1.370827 7.182282 
1 1 1  -14    0    1 o   47.863   1.9273   46.347   2.5344   49.379   2.9043 -3.031609 3.854673 
1 1 1  -14    0    2 o  184.576   6.1727  179.065   7.5030  190.087   9.8038 -11.02245 12.34543 
1 1 1  -14    0    3 o  146.284   4.8990  144.361   5.8714  148.207   7.8441 -3.845718 9.798091 
1 1 1  -14    0    4 o  133.532   4.5520  134.120   5.7717  132.945   7.0406 1.175201 9.104000 
1 1 1  -14    0    5 o   95.466   3.3719   95.086   4.5998   95.846   4.9316 -0.7597427 6.743772 
1 1 1  -14    0    6 o   69.892   2.4548   70.344   3.3107   69.441   3.6255 0.9023743 4.909696 
1 1 1  -14    0    7 o   18.244   2.0967   19.359   2.7745   17.129   3.1443 2.229715 4.193334 
1 1 1  -14    0    8 o   70.306   1.8752   71.877   2.1433   68.736   3.0775 3.141472 3.750305 
1 1 1  -14    0    9 o   33.697   1.2168   32.622   1.3599   34.772   2.0181 -2.149487 2.433562 
1 1 1  -14    0   10 o  248.754   9.3329  248.754   9.3329  ?   ?       ?      ? 
1 1 1  -14    0   11 o  166.587   6.9088  166.587   6.9088  ?   ?       ?      ? 
1 1 1  -14    0   12 o   91.928   4.5496   91.928   4.5496  ?   ?       ?      ? 
1 1 1  -14    0   13 o  132.954   5.4061  132.954   5.4061  ?   ?       ?      ? 
1 1 1  -14    0   14 o   74.295   2.7200   74.295   2.7200  ?   ?       ?      ? 
1 1 1  -14    0   15 o   67.362   2.7452   67.362   2.7452  ?   ?       ?      ? 
1 1 1  -14    0   16 o   85.266   2.9301   85.266   2.9301  ?   ?       ?      ? 
1 1 1  -14    0   17 o   75.723   3.3343   75.723   3.3343  ?   ?       ?      ? 
1 1 1  -14    0   18 o   17.104   2.2967   17.104   2.2967  ?   ?       ?      ? 
1 1 1  -14    0   19 o   7.6572   3.0785   7.6572   3.0785  ?   ?       ?      ? 
1 1 1  -14    0   20 o   79.732   2.2252   79.591   2.4468   79.873   3.7174 -0.2817078 4.450367 
1 1 1  -14    0   21 o   9.5388   2.3993   9.3466   3.3595   9.7309   3.4265 -0.3842707 4.798649 
1 1 1  -14    0   22 o   87.750   2.9801   92.244   4.4210   83.256   3.9973 8.988914 5.960183 
1 1 1  -14    0   23 o   30.207   2.1363   27.824   2.6346   32.590   3.3635 -4.766523 4.272507 
1 1 1  -14    0   24 o   44.862   2.6188   42.109   4.0677   47.615   3.2994 -5.506104 5.237566 
1 1 1  -14    0   25 f   21.732   2.7166   22.362   4.6308   21.101   2.8417 1.261080 5.433187 
1 1 1  -14    0   26 o   27.843   2.4172   30.139   3.8848   25.548   2.8773 4.590872 4.834356 
1 1 1  -14    0   27 o   12.452   3.4884   13.457   5.6330   11.447   4.1164 2.010437 6.976770 
1 1 1  -14    0   28 o   15.859   3.4719   16.980   5.1693   14.738   4.6362 2.242408 6.943760 
1 1 1  -14    0   29 o   15.584   3.2895   13.086   5.1430   18.083   4.1029 -4.996229 6.579071 
1 1 1  -14    1    1 o  130.544   4.3649  130.637   5.3258  130.452   6.9171 0.1854401 8.729897 
1 1 1  -14    1    2 o  182.469   6.1122  184.568   7.5931  180.369   9.5803 4.198700 12.22447 
1 1 1  -14    1    3 o  161.605   5.5924  152.592   6.9970  170.619   8.7260 -18.02684 11.18489 
1 1 1  -14    1    4 o  138.751   4.8861  140.258   6.5953  137.245   7.2110 3.012711 9.772243 
1 1 1  -14    1    5 o  133.666   4.6468  124.973   5.7294  142.358   7.3174 -17.38496 9.293593 
1 1 1  -14    1    6 o   85.425   2.9695   85.534   3.8115   85.316   4.5545 0.2177429 5.938979 
1 1 1  -14    1    7 o  178.643   5.8546  177.801   7.8415  179.485   8.6957 -1.683197 11.70913 
1 1 1  -14    1    8 o   58.055   1.5795   58.976   1.9298   57.133   2.5011 1.843262 3.159045 
1 1 1  -14    1    9 o   63.546   1.7017   61.381   2.1941   65.712   2.6017 -4.330833 3.403352 
1 1 1  -14    1   10 o  153.548   4.1102  154.542   4.6933  152.554   6.7488 1.988800 8.220332 
1 1 1  -14    1   11 o   56.348   2.4838   56.348   2.4838  ?   ?       ?      ? 
1 1 1  -14    1   12 o   36.951   1.5485   36.951   1.5485  ?   ?       ?      ? 
1 1 1  -14    1   13 o   49.397   1.6822   49.397   1.6822  ?   ?       ?      ? 
1 1 1  -14    1   14 o   28.104   1.7357   28.104   1.7357  ?   ?       ?      ? 
1 1 1  -14    1   15 o   27.443   1.7053   27.443   1.7053  ?   ?       ?      ? 
1 1 1  -14    1   16 o  136.706   6.4042  136.706   6.4042  ?   ?       ?      ? 
1 1 1  -14    1   17 o   44.036   1.5102   44.036   1.5102  ?   ?       ?      ? 
1 1 1  -14    1   18 o   30.943   1.7285   30.943   1.7285  ?   ?       ?      ? 
1 1 1  -14    1   19 o   20.341   2.1775   20.341   2.1775  ?   ?       ?      ? 
1 1 1  -14    1   20 f   82.142   3.5849   82.142   3.5849  ?   ?       ?      ? 
1 1 1  -14    1   21 o   22.190   1.5608   21.960   2.1243   22.419   2.2873 -0.4593506 3.121569 
1 1 1  -14    1   22 o   46.274   2.0596   45.217   2.4070   47.331   3.3429 -2.113926 4.119279 
1 1 1  -14    1   23 o   42.822   1.7425   44.262   2.4836   41.383   2.4449 2.879459 3.485081 
1 1 1  -14    1   24 o   24.043   2.0662   23.164   3.0311   24.922   2.8090 -1.758024 4.132495 
1 1 1  -14    1   25 o   36.510   1.8227   37.899   2.4374   35.121   2.7107 2.778408 3.645396 
1 1 1  -14    1   26 o   28.781   2.2493   25.575   3.5689   31.986   2.7387 -6.411154 4.498629 
1 1 1  -14    1   27 o   15.071   3.2444   13.553   4.9560   16.590   4.1883 -3.037542 6.488745 
1 1 1  -14    1   28 o   21.116   3.0292   16.830   5.1958   25.402   3.1156 -8.571636 6.058352 
1 1 1  -14    1   29 o   21.356   3.0292   20.530   4.8501   22.183   3.6304 -1.653301 6.058373 
1 1 1  -14    2    1 o   97.371   3.8372   96.139   5.0445   98.604   5.7836 -2.465050 7.674463 
1 1 1  -14    2    2 o   68.363   2.7985   69.939   3.3632   66.788   4.4739 3.150551 5.597004 
1 1 1  -14    2    3 o  120.166   4.0609  117.321   4.9352  123.010   6.4504 -5.688988 8.121801 
1 1 1  -14    2    4 o   94.631   3.3425   96.141   4.5270   93.120   4.9188 3.020905 6.684944 
1 1 1  -14    2    5 o   34.446   1.8520   34.586   2.6478   34.306   2.5900 0.2793312 3.703909 
1 1 1  -14    2    6 o   33.498   2.0234   33.126   2.5206   33.871   3.1659 -0.7446671 4.046788 
1 1 1  -14    2    7 o   96.628   3.1825   96.254   4.5522   97.003   4.4486 -0.7487030 6.364913 
1 1 1  -14    2    8 o   41.096   1.4473   40.426   1.5794   41.765   2.4257 -1.339066 2.894559 
1 1 1  -14    2    9 o   25.041   1.5428   23.806   1.6791   26.276   2.5888 -2.469971 3.085659 
1 1 1  -14    2   10 o  110.109   3.0104  107.377   3.6410  112.842   4.7951 -5.465408 6.020771 
1 1 1  -14    2   11 o  134.784   4.0823  134.784   4.0823  ?   ?       ?      ? 
1 1 1  -14    2   12 o   51.471   1.7605   51.471   1.7605  ?   ?       ?      ? 
1 1 1  -14    2   13 o  101.042   3.2377  101.042   3.2377  ?   ?       ?      ? 
1 1 1  -14    2   14 o  122.938   4.1138  122.938   4.1138  ?   ?       ?      ? 
1 1 1  -14    2   15 o  115.295   4.9831  115.295   4.9831  ?   ?       ?      ? 
1 1 1  -14    2   16 o   73.508   2.5850   73.508   2.5850  ?   ?       ?      ? 
1 1 1  -14    2   17 o   17.869   2.5945   17.869   2.5945  ?   ?       ?      ? 
1 1 1  -14    2   18 o   15.229   2.9392   15.229   2.9392  ?   ?       ?      ? 
1 1 1  -14    2   19 o   12.631   3.4286   12.631   3.4286  ?   ?       ?      ? 
1 1 1  -14    2   20 o   42.739   2.4979   42.739   2.4979  ?   ?       ?      ? 
1 1 1  -14    2   21 o   30.169   1.6016   26.850   2.1853   33.488   2.3419 -6.637842 3.203152 
1 1 1  -14    2   22 o   15.440   2.5171   11.263   4.1299   19.616   2.8787 -8.352798 5.034159 
1 1 1  -14    2   23 o   24.168   2.3325   24.392   3.9375   23.943   2.5016 0.4490566 4.665017 
1 1 1  -14    2   24 o   54.545   2.6836   54.065   4.5274   55.025   2.8829 -0.9602432 5.367297 
1 1 1  -14    2   25 o   16.566   3.0780   16.315   4.8873   16.817   3.7431 -0.5025768 6.156038 
1 1 1  -14    2   26 o   15.849   2.8969   13.980   4.6935   17.718   3.3970 -3.738028 5.793831 
1 1 1  -14    2   27 o   35.005   2.3449   29.324   3.2016   40.687   3.4269 -11.36284 4.689736 
1 1 1  -14    2   28 o   18.299   3.1562   14.502   5.2677   22.095   3.4780 -7.592549 6.312300 
1 1 1  -14    3    1 o  232.026   8.1034  225.095   9.3137  238.957   13.263 -13.86267 16.20684 
1 1 1  -14    3    2 o   59.326   2.5713   58.817   3.0179   59.836   4.1639 -1.018372 5.142536 
1 1 1  -14    3    3 o   93.113   3.5701   92.183   5.3314   94.044   4.7496 -1.860069 7.140214 
1 1 1  -14    3    4 o   47.020   2.2345   47.118   3.1003   46.922   3.2188 0.1960945 4.468997 
1 1 1  -14    3    5 o   18.735   3.0407   20.015   4.1047   17.455   4.4871 2.559647 6.081330 
1 1 1  -14    3    6 o   85.581   3.0599   85.960   3.7484   85.202   4.8375 0.7584457 6.119822 
1 1 1  -14    3    7 o  122.803   4.1845  123.316   5.8819  122.290   5.9533 1.025543 8.368923 
1 1 1  -14    3    8 o  134.962   3.8469  134.453   3.9443  135.471   6.6059 -1.017548 7.693857 
1 1 1  -14    3    9 o   88.997   2.2468   87.651   2.6460   90.342   3.6320 -2.691315 4.493665 
1 1 1  -14    3   10 o   48.470   1.6240   47.518   1.9210   49.422   2.6189 -1.904461 3.247923 
1 1 1  -14    3   11 o   54.852   1.6101   51.862   2.1042   57.842   2.4377 -5.980160 3.220252 
1 1 1  -14    3   12 o   74.800   2.4666   74.800   2.4666  ?   ?       ?      ? 
1 1 1  -14    3   13 o   49.266   1.7804   49.266   1.7804  ?   ?       ?      ? 
1 1 1  -14    3   14 o   60.874   2.0746   60.874   2.0746  ?   ?       ?      ? 
1 1 1  -14    3   15 o   59.781   2.2272   59.781   2.2272  ?   ?       ?      ? 
1 1 1  -14    3   16 f   59.792   2.2968   59.792   2.2968  ?   ?       ?      ? 
1 1 1  -14    3   17 o   57.231   2.1906   57.231   2.1906  ?   ?       ?      ? 
1 1 1  -14    3   18 o   28.907   2.0597   28.907   2.0597  ?   ?       ?      ? 
1 1 1  -14    3   19 f   19.924   3.7466   19.924   3.7466  ?   ?       ?      ? 
1 1 1  -14    3   20 o   61.273   2.8065   61.273   2.8065  ?   ?       ?      ? 
1 1 1  -14    3   21 o   22.406   2.7506   22.406   2.7506  ?   ?       ?      ? 
1 1 1  -14    3   22 o   14.223   2.7156   15.082   4.0242   13.364   3.6474 1.717046 5.431218 
1 1 1  -14    3   23 o   38.619   1.8103   33.207   2.7091   44.031   2.4019 -10.82402 3.620513 
1 1 1  -14    3   24 o   25.146   2.1598   23.364   3.4301   26.928   2.6254 -3.564438 4.319543 
1 1 1  -14    3   25 o   42.711   1.8635   40.815   2.6654   44.607   2.6051 -3.791759 3.727047 
1 1 1  -14    3   26 o   23.030   2.2789   24.570   3.5104   21.489   2.9071 3.081234 4.557880 
1 1 1  -14    3   27 o   16.113   3.1990   13.386   4.9581   18.841   4.0438 -5.454450 6.398055 
1 1 1  -14    3   28 o   21.641   3.0746   21.517   5.0746   21.765   3.4729 -0.2482033 6.149212 
1 1 1  -14    4    1 o   31.766   2.5062   33.720   2.5547   29.811   4.3125 3.909082 5.012420 
1 1 1  -14    4    2 o   72.140   2.6766   70.934   3.2766   73.345   4.2332 -2.410423 5.353177 
1 1 1  -14    4    3 o   64.893   2.4190   64.094   4.0132   65.691   2.7021 -1.597443 4.838092 
1 1 1  -14    4    4 o   16.607   3.7979   15.208   5.4251   18.005   5.3164 -2.796758 7.595805 
1 1 1  -14    4    5 o   64.441   2.5637   67.006   3.8765   61.877   3.3561 5.129215 5.127480 
1 1 1  -14    4    6 o   57.427   2.3726   56.954   3.5321   57.899   3.1687 -0.9454956 4.745156 
1 1 1  -14    4    7 o   66.863   2.8175   66.799   3.8597   66.927   4.1057 -0.1284866 5.635069 
1 1 1  -14    4    8 o   19.849   2.5946   22.376   2.4656   17.323   4.5661 5.052526 5.189232 
1 1 1  -14    4    9 o   26.172   1.6139   25.441   1.7263   26.902   2.7274 -1.460783 3.227779 
1 1 1  -14    4   10 o   65.051   1.8945   65.267   2.0251   64.836   3.2025 0.4308090 3.789023 
1 1 1  -14    4   11 o  100.644   2.7319  100.291   2.8083  100.996   4.6868 -0.7054291 5.463786 
1 1 1  -14    4   12 o   60.733   2.3107   60.733   2.3107  ?   ?       ?      ? 
1 1 1  -14    4   13 o   40.258   1.8215   40.258   1.8215  ?   ?       ?      ? 
1 1 1  -14    4   14 o   34.640   1.8827   34.640   1.8827  ?   ?       ?      ? 
1 1 1  -14    4   15 o   43.796   1.7177   43.796   1.7177  ?   ?       ?      ? 
1 1 1  -14    4   16 o   62.469   2.0018   62.469   2.0018  ?   ?       ?      ? 
1 1 1  -14    4   17 o  104.387   4.0148  104.387   4.0148  ?   ?       ?      ? 
1 1 1  -14    4   18 o   43.503   2.0121   43.503   2.0121  ?   ?       ?      ? 
1 1 1  -14    4   19 o   40.179   1.9290   40.179   1.9290  ?   ?       ?      ? 
1 1 1  -14    4   20 o   46.677   2.2468   46.677   2.2468  ?   ?       ?      ? 
1 1 1  -14    4   21 o   29.667   3.0482   29.667   3.0482  ?   ?       ?      ? 
1 1 1  -14    4   22 o   31.980   2.3546   31.980   2.3546  ?   ?       ?      ? 
1 1 1  -14    4   23 o   18.363   2.5436   14.350   4.3758   22.376   2.5948 -8.026381 5.087288 
1 1 1  -14    4   24 o   11.814   3.1196   9.6996   4.0250   13.928   4.7674 -4.228189 6.239280 
1 1 1  -14    4   25 o   44.542   2.2619   46.369   3.8158   42.715   2.4301 3.653809 4.523864 
1 1 1  -14    4   26 f   18.707   3.1498   17.235   4.3634   20.180   4.5438 -2.945793 6.299617 
1 1 1  -14    4   27 o   9.7204   2.8964   10.243   4.4245   9.1974   3.7391 1.046007 5.792810 
1 1 1  -14    4   28 o   13.989   3.3257   14.047   5.2457   13.931   4.0895 0.1161518 6.651405 
1 1 1  -14    5    1 o   38.029   2.7983   37.942   3.9113   38.117   4.0030 -0.1751900 5.596663 
1 1 1  -14    5    2 o   86.407   3.4659   87.511   4.4622   85.304   5.3045 2.207069 6.931718 
1 1 1  -14    5    3 o  133.531   5.3933  136.314   7.2306  130.747   8.0042 5.566559 10.78651 
1 1 1  -14    5    4 f   29.692   2.4611   30.687   2.5939   28.697   4.1832 1.990158 4.922130 
1 1 1  -14    5    5 o   55.250   2.5263   54.233   3.6709   56.267   3.4717 -2.034359 5.052550 
1 1 1  -14    5    6 o  152.991   5.0424  159.607   7.6311  146.376   6.5932 13.23012 10.08484 
1 1 1  -14    5    7 o   92.803   3.6756   91.249   5.0947   94.357   5.2995 -3.107971 7.351198 
1 1 1  -14    5    8 o   93.865   3.0673   94.927   2.9829   92.803   5.3606 2.124527 6.134680 
1 1 1  -14    5    9 o   60.960   1.9679   61.476   2.1963   60.443   3.2660 1.033428 3.935812 
1 1 1  -14    5   10 o   99.283   3.0253   98.818   3.1807   99.749   5.1472 -0.9312057 6.050658 
1 1 1  -14    5   11 o   20.608   2.3959   18.835   2.5844   22.382   4.0352 -3.547625 4.791839 
1 1 1  -14    5   12 o   37.911   1.7756   38.039   1.7918   37.783   3.0660 0.2557449 3.551186 
1 1 1  -14    5   13 o   88.605   2.9385   88.605   2.9385  ?   ?       ?      ? 
1 1 1  -14    5   14 o  107.021   3.2436  107.021   3.2436  ?   ?       ?      ? 
1 1 1  -14    5   15 f   43.541   1.9989   43.541   1.9989  ?   ?       ?      ? 
1 1 1  -14    5   16 o   97.160   3.3576   97.160   3.3576  ?   ?       ?      ? 
1 1 1  -14    5   17 o   62.550   2.4885   62.550   2.4885  ?   ?       ?      ? 
1 1 1  -14    5   18 o   35.777   3.1140   35.777   3.1140  ?   ?       ?      ? 
1 1 1  -14    5   19 o   29.565   2.4537   29.565   2.4537  ?   ?       ?      ? 
1 1 1  -14    5   20 f   46.786   2.2966   46.786   2.2966  ?   ?       ?      ? 
1 1 1  -14    5   21 o   31.036   2.1570   31.036   2.1570  ?   ?       ?      ? 
1 1 1  -14    5   22 o   24.526   2.7419   24.526   2.7419  ?   ?       ?      ? 
1 1 1  -14    5   23 o   31.249   2.4784   31.249   2.4784  ?   ?       ?      ? 
1 1 1  -14    5   24 o   51.703   2.3500   51.703   2.3500  ?   ?       ?      ? 
1 1 1  -14    5   25 o   62.564   2.2171   63.483   2.9770   61.645   3.2862 1.837448 4.434157 
1 1 1  -14    5   26 o   9.8579   2.9669   11.093   4.3310   8.6229   4.0562 2.470040 5.933769 
1 1 1  -14    5   27 o   28.159   2.5548   21.439   4.5269   34.879   2.3697 -13.44005 5.109629 
1 1 1  -14    5   28 o   13.711   3.3379   15.043   5.1764   12.379   4.2156 2.663925 6.675795 
1 1 1  -14    6    1 o   97.424   2.7442  100.918   3.6344   93.930   4.1128 6.987495 5.488466 
1 1 1  -14    6    2 o   91.752   3.4347   90.206   3.6496   93.298   5.8198 -3.092140 6.869458 
1 1 1  -14    6    3 o   63.082   2.5299   59.897   2.9520   66.268   4.1095 -6.371445 5.059827 
1 1 1  -14    6    4 f   64.276   2.8777   65.695   3.9679   62.857   4.1690 2.838169 5.755392 
1 1 1  -14    6    5 o   88.472   3.2108   91.210   5.2247   85.734   3.7334 5.476479 6.421549 
1 1 1  -14    6    6 o   78.207   3.0669   79.445   4.5578   76.970   4.1048 2.475212 6.133758 
1 1 1  -14    6    7 o   71.683   3.1075   70.868   4.2697   72.497   4.5163 -1.629601 6.215040 
1 1 1  -14    6    8 o   38.868   1.8155   39.329   1.5815   38.407   3.2685 0.9226112 3.630966 
1 1 1  -14    6    9 o   31.898   1.8618   32.001   1.8624   31.794   3.2244 0.2074890 3.723595 
1 1 1  -14    6   10 o   90.234   2.7862   88.668   2.8006   91.799   4.8175 -3.130814 5.572453 
1 1 1  -14    6   11 o   79.233   2.5398   79.168   2.4822   79.299   4.4317 -0.1306839 5.079550 
1 1 1  -14    6   12 o   58.212   2.0277   57.746   2.0934   58.679   3.4733 -0.9324570 4.055427 
1 1 1  -14    6   13 o   72.580   2.7576   72.580   2.7576  ?   ?       ?      ? 
1 1 1  -14    6   14 o   18.951   2.7673   18.951   2.7673  ?   ?       ?      ? 
1 1 1  -14    6   15 o   47.936   2.0399   47.936   2.0399  ?   ?       ?      ? 
1 1 1  -14    6   16 o   56.889   2.1203   56.889   2.1203  ?   ?       ?      ? 
1 1 1  -14    6   17 o   36.135   2.0574   36.135   2.0574  ?   ?       ?      ? 
1 1 1  -14    6   18 o   36.937   2.0633   36.937   2.0633  ?   ?       ?      ? 
1 1 1  -14    6   19 o   20.424   3.0633   20.424   3.0633  ?   ?       ?      ? 
1 1 1  -14    6   20 o   16.447   3.6156   16.447   3.6156  ?   ?       ?      ? 
1 1 1  -14    6   21 o   50.817   2.3958   50.817   2.3958  ?   ?       ?      ? 
1 1 1  -14    6   22 o   28.440   2.6637   28.440   2.6637  ?   ?       ?      ? 
1 1 1  -14    6   23 o   46.454   2.4225   46.454   2.4225  ?   ?       ?      ? 
1 1 1  -14    6   24 o   24.080   3.4133   24.080   3.4133  ?   ?       ?      ? 
1 1 1  -14    6   25 o   44.522   2.5398   44.522   2.5398  ?   ?       ?      ? 
1 1 1  -14    6   26 o   16.641   3.3481   16.258   4.2427   17.024   5.1806 -0.7661476 6.696207 
1 1 1  -14    6   27 o   22.117   2.8281   16.323   4.8269   27.911   2.9484 -11.58784 5.656154 
1 1 1  -14    6   28 o   41.320   2.2405   31.593   3.6507   51.047   2.5985 -19.45350 4.481051 
1 1 1  -14    7    1 o   97.850   3.4931   97.073   4.1915   98.626   5.5893 -1.552765 6.986282 
1 1 1  -14    7    2 o   30.073   2.9016   28.124   3.5641   32.023   4.5797 -3.899151 5.803113 
1 1 1  -14    7    3 o  115.185   4.2308  115.409   4.3635  114.961   7.2498 0.4484482 8.461626 
1 1 1  -14    7    4 o   82.177   2.9701   81.699   3.5352   82.655   4.7737 -0.9561768 5.940156 
1 1 1  -14    7    5 o   55.519   2.2835   54.827   2.8571   56.210   3.5628 -1.382530 4.566902 
1 1 1  -14    7    6 o   58.052   2.3688   59.067   3.9875   57.037   2.5583 2.029232 4.737649 
1 1 1  -14    7    7 o   50.654   2.5917   51.601   3.7655   49.708   3.5622 1.892998 5.183460 
1 1 1  -14    7    8 o  129.749   4.1955  126.394   4.0414  133.104   7.3537 -6.710182 8.391069 
1 1 1  -14    7    9 o  120.955   3.6427  121.866   3.5431  120.044   6.3657 1.821922 7.285318 
1 1 1  -14    7   10 o   79.195   2.5332   79.766   2.4715   78.623   4.4227 1.143715 5.066453 
1 1 1  -14    7   11 o   97.386   3.1374   96.952   3.0790   97.820   5.4674 -0.8680115 6.274783 
1 1 1  -14    7   12 o   39.724   1.8410   36.812   1.9183   42.637   3.1428 -5.824619 3.681987 
1 1 1  -14    7   13 o   21.124   2.6617   21.124   2.6617  ?   ?       ?      ? 
1 1 1  -14    7   14 o   15.527   3.2819   15.527   3.2819  ?   ?       ?      ? 
1 1 1  -14    7   15 o   12.245   3.8089   12.245   3.8089  ?   ?       ?      ? 
1 1 1  -14    7   16 o   76.676   2.7973   76.676   2.7973  ?   ?       ?      ? 
1 1 1  -14    7   17 o   65.034   2.3102   65.034   2.3102  ?   ?       ?      ? 
1 1 1  -14    7   18 o   83.908   3.0041   83.908   3.0041  ?   ?       ?      ? 
1 1 1  -14    7   19 o   51.161   2.5510   51.161   2.5510  ?   ?       ?      ? 
1 1 1  -14    7   20 o   39.954   2.2274   39.954   2.2274  ?   ?       ?      ? 
1 1 1  -14    7   21 o   53.755   2.4849   53.755   2.4849  ?   ?       ?      ? 
1 1 1  -14    7   22 o   42.993   2.4155   42.993   2.4155  ?   ?       ?      ? 
1 1 1  -14    7   23 o   21.639   3.5639   21.639   3.5639  ?   ?       ?      ? 
1 1 1  -14    7   24 o   27.484   3.3366   27.484   3.3366  ?   ?       ?      ? 
1 1 1  -14    7   25 o   23.633   3.4389   23.633   3.4389  ?   ?       ?      ? 
1 1 1  -14    7   26 o   21.514   4.1446   21.514   4.1446  ?   ?       ?      ? 
1 1 1  -14    7   27 o   20.322   2.8959   17.961   4.7015   22.682   3.3824 -4.720934 5.791797 
1 1 1  -14    8    1 o   74.656   2.4081   75.256   3.3525   74.056   3.4577 1.199852 4.816107 
1 1 1  -14    8    2 o   37.295   2.7198   36.055   3.2707   38.535   4.3465 -2.480366 5.439603 
1 1 1  -14    8    3 o   54.417   1.9976   55.438   2.8805   53.396   2.7685 2.041855 3.995213 
1 1 1  -14    8    4 o   79.254   3.1849   82.040   4.5860   76.468   4.4209 5.572205 6.369886 
1 1 1  -14    8    5 o   88.184   3.2235   90.166   4.8212   86.203   4.2803 3.963280 6.447073 
1 1 1  -14    8    6 o   50.480   2.4109   50.892   3.5265   50.068   3.2883 0.8237381 4.821722 
1 1 1  -14    8    7 o   50.416   2.5314   49.924   3.7988   50.908   3.3470 -0.9836807 5.062890 
1 1 1  -14    8    8 o   59.536   2.2408   57.609   2.2525   61.463   3.8744 -3.854477 4.481619 
1 1 1  -14    8    9 o   69.590   2.3847   69.708   2.3661   69.473   4.1411 0.2343903 4.769412 
1 1 1  -14    8   10 o   33.149   1.7983   31.376   1.7759   34.923   3.1275 -3.547546 3.596522 
1 1 1  -14    8   11 o   78.806   2.5701   80.957   2.4245   76.655   4.5325 4.302383 5.140256 
1 1 1  -14    8   12 o   49.866   1.9058   50.149   1.9741   49.583   3.2604 0.5663300 3.811524 
1 1 1  -14    8   13 o   58.166   2.0908   58.095   2.0568   58.237   3.6408 -0.1420975 4.181649 
1 1 1  -14    8   14 o   46.556   2.0324   46.556   2.0324  ?   ?       ?      ? 
1 1 1  -14    8   15 o   19.396   3.7059   19.396   3.7059  ?   ?       ?      ? 
1 1 1  -14    8   16 o   42.556   2.0508   42.556   2.0508  ?   ?       ?      ? 
1 1 1  -14    8   17 f   89.464   3.1173   89.464   3.1173  ?   ?       ?      ? 
1 1 1  -14    8   18 o   81.224   3.5664   81.224   3.5664  ?   ?       ?      ? 
1 1 1  -14    8   19 o   21.388   2.8430   21.388   2.8430  ?   ?       ?      ? 
1 1 1  -14    8   20 o   54.165   2.1883   54.165   2.1883  ?   ?       ?      ? 
1 1 1  -14    8   21 o   55.685   2.7127   55.685   2.7127  ?   ?       ?      ? 
1 1 1  -14    8   22 o   51.036   2.4477   51.036   2.4477  ?   ?       ?      ? 
1 1 1  -14    8   23 o   26.567   2.8490   26.567   2.8490  ?   ?       ?      ? 
1 1 1  -14    8   24 o   29.527   3.1279   29.527   3.1279  ?   ?       ?      ? 
1 1 1  -14    8   25 o   24.457   3.6832   24.457   3.6832  ?   ?       ?      ? 
1 1 1  -14    8   26 o   16.200   4.6083   16.200   4.6083  ?   ?       ?      ? 
1 1 1  -14    8   27 o   13.217   5.1850   13.217   5.1850  ?   ?       ?      ? 
1 1 1  -14    9    1 o   45.896   2.2036   45.510   3.1719   46.282   3.0598 -0.7717018 4.407213 
1 1 1  -14    9    2 o  141.683   5.4439  142.295   6.8156  141.070   8.4906 1.224915 10.88770 
1 1 1  -14    9    3 o  149.978   5.2691  150.717   8.4198  149.239   6.3373 1.477432 10.53822 
1 1 1  -14    9    4 o   80.632   3.2128   79.543   4.8667   81.720   4.1956 -2.177185 6.425540 
1 1 1  -14    9    5 f   47.714   2.6426   48.838   3.8923   46.590   3.5754 2.247791 5.285191 
1 1 1  -14    9    6 o   83.913   3.0082   85.364   5.0340   82.463   3.2949 2.901039 6.016442 
1 1 1  -14    9    7 o   42.371   2.3644   40.163   3.2378   44.578   3.4465 -4.414669 4.728807 
1 1 1  -14    9    8 o   49.786   2.0298   49.532   1.9328   50.040   3.5699 -0.5072174 4.059536 
1 1 1  -14    9    9 o   8.3710   2.4695   8.2422   3.3576   8.4998   3.6222 -0.2575960 4.938984 
1 1 1  -14    9   10 o   42.636   1.8935   43.625   1.8898   41.648   3.2817 1.977444 3.786916 
1 1 1  -14    9   11 o   73.486   2.3215   71.796   3.0348   75.177   3.5138 -3.380409 4.642926 
1 1 1  -14    9   12 o   56.493   2.0661   56.931   2.1617   56.055   3.5218 0.8758659 4.132294 
1 1 1  -14    9   13 o   21.293   2.6082   17.157   3.2486   25.429   4.0813 -8.272520 5.216406 
1 1 1  -14    9   14 o   56.504   2.1375   56.504   2.1375  ?   ?       ?      ? 
1 1 1  -14    9   15 o   48.103   2.0165   48.103   2.0165  ?   ?       ?      ? 
1 1 1  -14    9   16 o   30.725   2.2054   30.725   2.2054  ?   ?       ?      ? 
1 1 1  -14    9   17 o   22.963   2.8812   22.963   2.8812  ?   ?       ?      ? 
1 1 1  -14    9   18 o   21.879   2.9473   21.879   2.9473  ?   ?       ?      ? 
1 1 1  -14    9   19 o   26.540   2.8122   26.540   2.8122  ?   ?       ?      ? 
1 1 1  -14    9   20 o   35.506   2.2810   35.506   2.2810  ?   ?       ?      ? 
1 1 1  -14    9   21 o   44.802   2.2622   44.802   2.2622  ?   ?       ?      ? 
1 1 1  -14    9   22 o   55.124   2.3682   55.124   2.3682  ?   ?       ?      ? 
1 1 1  -14    9   23 o   23.543   3.5038   23.543   3.5038  ?   ?       ?      ? 
1 1 1  -14    9   24 f   30.984   2.7979   30.984   2.7979  ?   ?       ?      ? 
1 1 1  -14    9   25 o   23.108   4.3523   23.108   4.3523  ?   ?       ?      ? 
1 1 1  -14    9   26 o   19.264   4.6570   19.264   4.6570  ?   ?       ?      ? 
1 1 1  -14    9   27 o   22.274   5.1300   22.274   5.1300  ?   ?       ?      ? 
1 1 1  -14   10    1 o   14.636   3.5706   10.237   4.6651   19.036   5.4067 -8.799426 7.141147 
1 1 1  -14   10    2 o   66.742   3.1168   68.464   4.3593   65.020   4.4557 3.443970 6.233542 
1 1 1  -14   10    3 o   82.097   2.8244   81.138   4.0891   83.057   3.8973 -1.919464 5.648842 
1 1 1  -14   10    4 o   64.794   2.6813   62.961   4.0935   66.628   3.4643 -3.666180 5.362665 
1 1 1  -14   10    5 o   66.150   2.6413   67.900   3.8755   64.400   3.5897 3.500397 5.282569 
1 1 1  -14   10    6 o   66.721   2.8046   67.154   4.2289   66.288   3.6850 0.8659210 5.609186 
1 1 1  -14   10    7 o   46.554   2.6290   47.136   3.8746   45.972   3.5543 1.163731 5.257927 
1 1 1  -14   10    8 o   64.749   2.2727   63.909   2.2123   65.589   3.9706 -1.679752 4.545340 
1 1 1  -14   10    9 o   76.156   1.9335   77.335   2.2509   74.978   3.1444 2.356445 3.866996 
1 1 1  -14   10   10 o   56.693   1.7654   57.101   2.1140   56.286   2.8280 0.8144264 3.530787 
1 1 1  -14   10   11 o   20.406   2.1675   19.935   2.9805   20.878   3.1477 -0.9426613 4.334919 
1 1 1  -14   10   12 o   59.181   2.1262   60.469   2.0839   57.893   3.7068 2.575508 4.252414 
1 1 1  -14   10   13 o   13.791   3.2586   9.2957   3.7475   18.287   5.3319 -8.991311 6.517138 
1 1 1  -14   10   14 o   28.162   2.3948   28.162   2.3948  ?   ?       ?      ? 
1 1 1  -14   10   15 o   44.935   2.1329   44.935   2.1329  ?   ?       ?      ? 
1 1 1  -14   10   16 o   22.450   2.6927   22.450   2.6927  ?   ?       ?      ? 
1 1 1  -14   10   17 o   38.143   2.1928   38.143   2.1928  ?   ?       ?      ? 
1 1 1  -14   10   18 o   45.000   2.3524   45.000   2.3524  ?   ?       ?      ? 
1 1 1  -14   10   19 o   13.841   4.3547   13.841   4.3547  ?   ?       ?      ? 
1 1 1  -14   10   20 o   28.210   2.7779   28.210   2.7779  ?   ?       ?      ? 
1 1 1  -14   10   21 o   44.412   2.3128   44.412   2.3128  ?   ?       ?      ? 
1 1 1  -14   10   22 o   36.585   2.5274   36.585   2.5274  ?   ?       ?      ? 
1 1 1  -14   10   23 o   23.969   3.5703   23.969   3.5703  ?   ?       ?      ? 
1 1 1  -14   10   24 o   30.981   3.8791   30.981   3.8791  ?   ?       ?      ? 
1 1 1  -14   10   25 o   8.2454   3.8867   8.2454   3.8867  ?   ?       ?      ? 
1 1 1  -14   10   26 o   10.429   4.6183   10.429   4.6183  ?   ?       ?      ? 
1 1 1  -14   11    1 o  100.592   3.1364  100.091   4.4461  101.093   4.4250 -1.001732 6.272852 
1 1 1  -14   11    2 o   72.319   2.5891   71.824   3.9946   72.814   3.2949 -0.9903641 5.178134 
1 1 1  -14   11    3 o   48.208   2.6949   49.268   3.9328   47.148   3.6856 2.119877 5.389895 
1 1 1  -14   11    4 o   58.578   2.5432   56.290   3.2837   60.866   3.8843 -4.576057 5.086316 
1 1 1  -14   11    5 o   78.225   3.1616   79.040   4.4811   77.410   4.4613 1.629974 6.323233 
1 1 1  -14   11    6 o   26.324   3.6472   24.419   5.7721   28.228   4.4599 -3.808697 7.294347 
1 1 1  -14   11    7 o   70.972   3.1604   72.513   4.6612   69.431   4.2692 3.082764 6.320821 
1 1 1  -14   11    8 o   56.109   2.1265   56.223   2.0754   55.995   3.7122 0.2283325 4.252980 
1 1 1  -14   11    9 o   9.6842   2.7461   8.5982   3.6688   10.770   4.0872 -2.172151 5.492294 
1 1 1  -14   11   10 o   38.873   1.9094   39.098   2.0126   38.648   3.2453 0.4499130 3.818756 
1 1 1  -14   11   11 o   32.141   2.0480   32.403   2.2108   31.878   3.4483 0.5250988 4.096086 
1 1 1  -14   11   12 o   52.555   1.9694   51.786   2.0714   53.323   3.3502 -1.536896 3.938863 
1 1 1  -14   11   13 o   13.333   3.3247   11.425   3.8646   15.242   5.4111 -3.817969 6.649446 
1 1 1  -14   11   14 o   40.047   1.9522   38.864   2.0875   41.230   3.2996 -2.366306 3.904424 
1 1 1  -14   11   15 o   11.797   4.1616   11.797   4.1616  ?   ?       ?      ? 
1 1 1  -14   11   16 o   39.091   2.2305   39.091   2.2305  ?   ?       ?      ? 
1 1 1  -14   11   17 f   12.887   4.2518   12.887   4.2518  ?   ?       ?      ? 
1 1 1  -14   11   18 o   52.195   2.3593   52.195   2.3593  ?   ?       ?      ? 
1 1 1  -14   11   19 o   30.944   2.6622   30.944   2.6622  ?   ?       ?      ? 
1 1 1  -14   11   20 o   51.211   2.4901   51.211   2.4901  ?   ?       ?      ? 
1 1 1  -14   11   21 o   21.721   3.5670   21.721   3.5670  ?   ?       ?      ? 
1 1 1  -14   11   22 o   9.8519   4.3524   9.8519   4.3524  ?   ?       ?      ? 
1 1 1  -14   11   23 o   18.120   4.8734   18.120   4.8734  ?   ?       ?      ? 
1 1 1  -14   11   24 f   22.401   4.1344   22.401   4.1344  ?   ?       ?      ? 
1 1 1  -14   11   25 f   14.220   4.8754   14.220   4.8754  ?   ?       ?      ? 
1 1 1  -14   12    1 o   46.321   2.2542   48.630   3.0845   44.013   3.2881 4.616707 4.508375 
1 1 1  -14   12    2 o   92.379   3.1933   89.894   4.4695   94.863   4.5620 -4.969185 6.386530 
1 1 1  -14   12    3 f   95.069   3.3346   95.527   4.8373   94.611   4.5911 0.9167557 6.669186 
1 1 1  -14   12    4 o   80.041   3.3727   78.204   4.9522   81.877   4.5800 -3.672852 6.745416 
1 1 1  -14   12    5 o   37.710   2.6018   36.505   3.7399   38.915   3.6180 -2.409554 5.203547 
1 1 1  -14   12    6 o   31.976   3.0260   32.924   4.2885   31.028   4.2703 1.896269 6.052021 
1 1 1  -14   12    7 o   24.793   3.7579   20.452   6.1491   29.135   4.3214 -8.683037 7.515734 
1 1 1  -14   12    8 o   36.485   2.0931   36.278   2.0764   36.692   3.6349 -0.4137383 4.186104 
1 1 1  -14   12    9 o   31.582   2.2816   32.779   2.3562   30.385   3.9079 2.393930 4.563203 
1 1 1  -14   12   10 o   18.652   3.2463   18.074   3.7192   19.229   5.3218 -1.155725 6.492627 
1 1 1  -14   12   11 o   24.682   2.6069   22.538   3.3790   26.825   3.9707 -4.286615 5.213834 
1 1 1  -14   12   12 o   29.283   2.5288   30.601   2.4366   27.966   4.4321 2.635231 5.057679 
1 1 1  -14   12   13 o   32.638   1.9171   33.853   2.3139   31.424   3.0572 2.429026 3.834122 
1 1 1  -14   12   14 f   32.418   2.2778   33.409   2.2649   31.427   3.9526 1.982021 4.555551 
1 1 1  -14   12   15 o   41.599   2.3064   41.599   2.3064  ?   ?       ?      ? 
1 1 1  -14   12   16 o   41.290   2.2503   41.290   2.2503  ?   ?       ?      ? 
1 1 1  -14   12   17 o   40.283   2.4148   40.283   2.4148  ?   ?       ?      ? 
1 1 1  -14   12   18 o   29.018   2.9630   29.018   2.9630  ?   ?       ?      ? 
1 1 1  -14   12   19 o   13.217   4.5834   13.217   4.5834  ?   ?       ?      ? 
1 1 1  -14   12   20 o   8.7633   3.9834   8.7633   3.9834  ?   ?       ?      ? 
1 1 1  -14   12   21 o   42.693   2.4401   42.693   2.4401  ?   ?       ?      ? 
1 1 1  -14   12   22 o   51.673   2.5154   51.673   2.5154  ?   ?       ?      ? 
1 1 1  -14   12   23 o   18.464   5.0322   18.464   5.0322  ?   ?       ?      ? 
1 1 1  -14   12   24 o   11.081   4.7374   11.081   4.7374  ?   ?       ?      ? 
1 1 1  -14   12   25 o   15.538   5.0961   15.538   5.0961  ?   ?       ?      ? 
1 1 1  -14   13    1 o   46.703   2.1676   48.641   2.9547   44.765   3.1723 3.875816 4.335199 
1 1 1  -14   13    2 o   24.301   3.7727   24.304   5.0590   24.298   5.5983 0.6092072E-02 7.545437 
1 1 1  -14   13    3 o   15.718   4.0230   20.333   6.4628   11.104   4.7929 9.228899 8.046101 
1 1 1  -14   13    4 o   66.009   3.0696   64.287   4.5261   67.731   4.1479 -3.443542 6.139234 
1 1 1  -14   13    5 o   35.993   2.7855   35.050   3.8799   36.936   3.9978 -1.886021 5.571018 
1 1 1  -14   13    6 o   26.753   3.7744   23.057   6.1361   30.449   4.3971 -7.392475 7.548894 
1 1 1  -14   13    7 o   29.559   2.5274   29.541   2.5041   29.577   4.3910 -0.3582191E-01 5.054883 
1 1 1  -14   13    8 o   51.190   1.8550   50.826   2.2490   51.553   2.9507 -0.7270660 3.710049 
1 1 1  -14   13    9 o   21.195   3.1702   23.742   2.8687   18.647   5.6544 5.094774 6.340482 
1 1 1  -14   13   10 o   66.469   2.2517   66.843   2.2504   66.096   3.9008 0.7465210 4.503361 
1 1 1  -14   13   11 o   23.073   3.0268   25.201   2.8827   20.946   5.3232 4.255465 6.053611 
1 1 1  -14   13   12 o   25.119   2.0953   25.902   2.8568   24.337   3.0660 1.564814 4.190635 
1 1 1  -14   13   13 o   40.808   2.1166   39.196   2.3498   42.420   3.5212 -3.223663 4.233277 
1 1 1  -14   13   14 o   17.215   3.5000   16.649   4.0831   17.780   5.6858 -1.131756 7.000014 
1 1 1  -14   13   15 o   50.592   2.2344   50.592   2.2344  ?   ?       ?      ? 
1 1 1  -14   13   16 o   39.435   2.3051   39.435   2.3051  ?   ?       ?      ? 
1 1 1  -14   13   17 o   33.543   2.5454   33.543   2.5454  ?   ?       ?      ? 
1 1 1  -14   13   18 o   31.063   2.7124   31.063   2.7124  ?   ?       ?      ? 
1 1 1  -14   13   19 o   9.9396   4.2127   9.9396   4.2127  ?   ?       ?      ? 
1 1 1  -14   13   20 o   13.373   4.3427   13.373   4.3427  ?   ?       ?      ? 
1 1 1  -14   13   21 o   10.799   4.4547   10.799   4.4547  ?   ?       ?      ? 
1 1 1  -14   13   22 o   26.462   3.4499   26.462   3.4499  ?   ?       ?      ? 
1 1 1  -14   13   23 o   14.312   5.1053   14.312   5.1053  ?   ?       ?      ? 
1 1 1  -14   13   24 o   11.321   4.8133   11.321   4.8133  ?   ?       ?      ? 
1 1 1  -14   14    1 o   26.975   4.5173   25.405   6.2262   28.545   6.5466 -3.139565 9.034552 
1 1 1  -14   14    2 f   45.411   2.5806   43.879   3.4697   46.944   3.8209 -3.064903 5.161162 
1 1 1  -14   14    3 o   36.206   2.6048   33.875   4.2093   38.537   3.0694 -4.661797 5.209564 
1 1 1  -14   14    4 o   44.745   2.7176   45.214   4.4417   44.277   3.1324 0.9374847 5.435108 
1 1 1  -14   14    5 o   74.615   2.7374   73.018   4.2523   76.211   3.4485 -3.193008 5.474864 
1 1 1  -14   14    6 o   82.259   3.3299   80.113   5.2008   84.405   4.1598 -4.291435 6.659716 
1 1 1  -14   14    7 o   44.347   2.1815   45.884   2.1420   42.811   3.8009 3.072388 4.362967 
1 1 1  -14   14    8 o   67.853   2.5301   69.490   2.5079   66.216   4.3949 3.274353 5.060138 
1 1 1  -14   14    9 o   43.522   2.0832   42.638   2.3497   44.407   3.4407 -1.768719 4.166496 
1 1 1  -14   14   10 o   59.247   1.9590   59.650   2.3748   58.845   3.1163 0.8051910 3.918061 
1 1 1  -14   14   11 o   53.112   2.0941   52.983   2.3323   53.241   3.4788 -0.2578163 4.188294 
1 1 1  -14   14   12 o   42.309   2.1368   41.003   2.3142   43.614   3.5928 -2.611019 4.273593 
1 1 1  -14   14   13 o   11.981   3.4668   10.648   4.3089   13.314   5.4321 -2.666464 6.933623 
1 1 1  -14   14   14 o   26.069   3.0201   28.989   2.8035   23.149   5.3501 5.840286 6.040177 
1 1 1  -14   14   15 o   17.859   4.1936   17.859   4.1936  ?   ?       ?      ? 
1 1 1  -14   14   16 o   46.286   2.3865   46.286   2.3865  ?   ?       ?      ? 
1 1 1  -14   14   17 o   51.518   2.5097   51.518   2.5097  ?   ?       ?      ? 
1 1 1  -14   14   18 o   47.887   2.4898   47.887   2.4898  ?   ?       ?      ? 
1 1 1  -14   14   19 o   20.009   4.1862   20.009   4.1862  ?   ?       ?      ? 
1 1 1  -14   14   20 o   15.059   4.4943   15.059   4.4943  ?   ?       ?      ? 
1 1 1  -14   14   21 o   9.4556   4.2411   9.4556   4.2411  ?   ?       ?      ? 
1 1 1  -14   14   22 o   21.737   4.1148   21.737   4.1148  ?   ?       ?      ? 
1 1 1  -14   14   23 o   14.385   5.1541   14.385   5.1541  ?   ?       ?      ? 
1 1 1  -14   15    1 o   38.834   3.2915   37.193   4.4231   40.476   4.8758 -3.283382 6.583089 
1 1 1  -14   15    2 o   21.241   5.5710   23.090   8.2358   19.392   7.5046 3.698032 11.14209 
1 1 1  -14   15    3 o   33.641   2.8622   36.227   4.2026   31.055   3.8868 5.172398 5.724369 
1 1 1  -14   15    4 o   26.156   5.3728   28.243   7.5323   24.068   7.6637 4.174767 10.74558 
1 1 1  -14   15    5 f   24.679   4.3519   26.074   5.4339   23.284   6.7992 2.789654 8.703806 
1 1 1  -14   15    6 o   27.102   3.8962   26.604   5.9502   27.600   5.0314 -0.9967804 7.792311 
1 1 1  -14   15    7 o   37.137   2.2705   34.938   2.4412   39.336   3.8291 -4.397968 4.541089 
1 1 1  -14   15    8 o   30.610   2.9488   34.354   2.6910   26.867   5.2479 7.487650 5.897620 
1 1 1  -14   15    9 o   32.236   2.0684   35.320   2.3226   29.153   3.4233 6.166782 4.136847 
1 1 1  -14   15   10 o   35.868   2.2861   36.246   2.5801   35.490   3.7747 0.7564011 4.572219 
1 1 1  -14   15   11 o   83.280   2.7543   85.971   3.0104   80.588   4.6133 5.382912 5.508654 
1 1 1  -14   15   12 o   56.398   2.2298   56.795   2.3565   56.001   3.7862 0.7939568 4.459636 
1 1 1  -14   15   13 f   26.515   2.8517   24.773   3.4335   28.257   4.5542 -3.484180 5.703460 
1 1 1  -14   15   14 o   37.915   2.2718   36.966   2.6674   38.864   3.6782 -1.897964 4.543614 
1 1 1  -14   15   15 o   17.713   3.1531   20.122   4.1273   15.305   4.7679 4.817096 6.306155 
1 1 1  -14   15   16 o   42.966   2.5943   42.966   2.5943  ?   ?       ?      ? 
1 1 1  -14   15   17 o   30.210   2.8901   30.210   2.8901  ?   ?       ?      ? 
1 1 1  -14   15   18 f   27.212   3.1787   27.212   3.1787  ?   ?       ?      ? 
1 1 1  -14   15   19 o   11.243   4.5472   11.243   4.5472  ?   ?       ?      ? 
1 1 1  -14   15   20 o   12.506   4.3925   12.506   4.3925  ?   ?       ?      ? 
1 1 1  -14   15   21 o   17.045   5.0008   17.045   5.0008  ?   ?       ?      ? 
1 1 1  -14   15   22 o   20.073   4.8981   20.073   4.8981  ?   ?       ?      ? 
1 1 1  -14   16    1 o   33.283   4.0396   31.177   5.6938   35.389   5.7318 -4.211809 8.079103 
1 1 1  -14   16    2 o   22.293   5.4028   21.006   8.1083   23.579   7.1426 -2.573700 10.80558 
1 1 1  -14   16    3 o   15.649   4.6321   14.133   5.8431   17.165   7.1892 -3.031699 9.264252 
1 1 1  -14   16    4 o   26.468   5.2691   26.603   7.7343   26.332   7.1577 0.2710323 10.53813 
1 1 1  -14   16    5 o   26.633   5.0318   29.389   7.3073   23.877   6.9194 5.512310 10.06359 
1 1 1  -14   16    6 o   17.463   4.8952   17.507   7.1475   17.420   6.6905 0.8752441E-01 9.790307 
1 1 1  -14   16    7 o   18.517   4.1113   16.900   4.5901   20.134   6.8221 -3.234375 8.222522 
1 1 1  -14   16    8 o   12.103   3.6093   11.574   4.2697   12.633   5.8204 -1.059257 7.218554 
1 1 1  -14   16    9 f   42.689   3.3714   44.719   2.4595   40.659   6.2782 4.060127 6.742743 
1 1 1  -14   16   10 o   29.518   3.7312   30.766   2.6691   28.269   6.9688 2.497074 7.462461 
1 1 1  -14   16   11 o   42.421   2.9925   42.682   3.1960   42.160   5.0602 0.5225983 5.985027 
1 1 1  -14   16   12 o   18.120   3.7538   20.414   3.9762   15.826   6.3682 4.588486 7.507636 
1 1 1  -14   16   13 o   42.887   1.7366   42.136   2.2987   43.639   2.6037 -1.503563 3.473263 
1 1 1  -14   16   14 o   31.215   2.7882   32.123   3.1224   30.307   4.6202 1.815512 5.576385 
1 1 1  -14   16   15 o   37.978   2.5457   37.622   3.1186   38.334   4.0244 -0.7116623 5.091326 
1 1 1  -14   16   16 f   24.845   3.9043   24.845   3.9043  ?   ?       ?      ? 
1 1 1  -14   16   17 o   18.659   5.1291   18.659   5.1291  ?   ?       ?      ? 
1 1 1  -14   16   18 o   18.185   5.1068   18.185   5.1068  ?   ?       ?      ? 
1 1 1  -14   16   19 o   15.039   4.8200   15.039   4.8200  ?   ?       ?      ? 
1 1 1  -14   16   20 o   12.058   4.8211   12.058   4.8211  ?   ?       ?      ? 
1 1 1  -14   17    1 o   39.697   3.4995   36.683   4.6944   42.710   5.1913 -6.027489 6.999024 
1 1 1  -14   17    2 o   29.302   4.8077   27.783   8.5610   30.821   4.3780 -3.037607 9.615457 
1 1 1  -14   17    3 o   17.910   5.2151   16.445   7.1604   19.375   7.5840 -2.929455 10.43015 
1 1 1  -14   17    4 o   32.327   3.9025   27.687   5.8122   36.968   5.2091 -9.280451 7.804926 
1 1 1  -14   17    5 o   40.466   3.4563   40.127   6.2019   40.806   3.0528 -0.6793251 6.912554 
1 1 1  -14   17    6 o   32.411   2.2029   30.979   2.8363   33.843   3.3714 -2.864038 4.405753 
1 1 1  -14   17    7 o   38.367   2.9604   37.626   2.9636   39.108   5.1257 -1.482174 5.920789 
1 1 1  -14   17    8 o   23.097   4.0380   23.530   3.6930   22.665   7.1822 0.8645744 8.076074 
1 1 1  -14   17    9 o   54.377   2.9744   53.693   2.4687   55.061   5.4124 -1.367599 5.948820 
1 1 1  -14   17   10 o   31.521   3.6217   30.707   2.9857   32.335   6.5995 -1.627472 7.243494 
1 1 1  -14   17   11 o   12.553   3.7959   11.207   4.2756   13.899   6.2734 -2.692163 7.591885 
1 1 1  -14   17   12 o   15.924   3.8431   17.316   4.5391   14.531   6.2028 2.785163 7.686257 
1 1 1  -14   17   13 o   38.757   2.0814   40.618   2.5826   36.896   3.2648 3.721828 4.162772 
1 1 1  -14   17   14 o   10.896   3.1808   11.882   4.7491   9.9097   4.2327 1.972449 6.361536 
1 1 1  -14   17   15 o   16.967   3.7792   20.032   4.9382   13.902   5.7223 6.129619 7.558487 
1 1 1  -14   17   16 o   16.423   6.1162   16.423   6.1162  ?   ?       ?      ? 
1 1 1  -14   17   17 o   26.258   4.2146   26.258   4.2146  ?   ?       ?      ? 
1 1 1  -14   17   18 o   15.693   5.1220   15.693   5.1220  ?   ?       ?      ? 
1 1 1  -14   17   19 o   16.416   4.7090   16.416   4.7090  ?   ?       ?      ? 
1 1 1  -14   18    1 o   13.090   4.2304   13.066   5.8960   13.114   6.0682 -0.4733849E-01 8.460853 
1 1 1  -14   18    2 o   32.634   3.4769   33.762   5.4196   31.506   4.3572 2.255651 6.953887 
1 1 1  -14   18    3 o   27.447   5.3819   23.249   8.1839   31.645   6.9917 -8.396391 10.76381 
1 1 1  -14   18    4 o   38.673   3.6903   37.982   4.7715   39.364   5.6308 -1.382008 7.380585 
1 1 1  -14   18    5 o   50.163   4.3970   45.828   7.0310   54.497   5.2821 -8.669518 8.794065 
1 1 1  -14   18    6 o   23.728   4.1827   23.107   4.3622   24.349   7.1379 -1.242012 8.365352 
1 1 1  -14   18    7 o   38.220   2.9553   34.978   2.6491   41.463   5.2838 -6.484863 5.910681 
1 1 1  -14   18    8 o   16.121   4.3312   15.319   5.0175   16.923   7.0613 -1.604267 8.662364 
1 1 1  -14   18    9 o   15.751   3.3909   19.169   4.6261   12.332   4.9591 6.837202 6.781790 
1 1 1  -14   18   10 o   11.568   3.2570   8.8394   3.8952   14.296   5.2211 -5.457112 6.514001 
1 1 1  -14   18   11 o   14.088   3.5787   14.950   4.9902   13.226   5.1310 1.723403 7.157476 
1 1 1  -14   18   12 o   14.144   3.1522   10.094   4.3059   18.195   4.6050 -8.101255 6.304458 
1 1 1  -14   18   13 o   19.132   3.0666   17.563   4.2523   20.701   4.4197 -3.137691 6.133152 
1 1 1  -14   18   14 o   12.224   3.3162   12.806   4.8707   11.642   4.5017 1.163996 6.632420 
1 1 1  -14   18   15 o   18.475   3.9445   19.746   5.0159   17.203   6.0891 2.543184 7.888954 
1 1 1  -14   18   16 f   15.624   5.2542   15.624   5.2542  ?   ?       ?      ? 
1 1 1  -14   18   17 o   20.495   4.5911   20.495   4.5911  ?   ?       ?      ? 
1 1 1  -14   19    1 o   14.463   4.6891   14.565   6.8400   14.361   6.4159 0.2045135 9.378135 
1 1 1  -14   19    2 o   16.962   4.1723   14.242   6.0919   19.682   5.7026 -5.439536 8.344545 
1 1 1  -14   19    3 o   16.113   4.9086   15.719   7.0619   16.507   6.8195 -0.7880154 9.817156 
1 1 1  -14   19    4 o   18.571   4.8610   19.954   7.9334   17.189   5.6193 2.764692 9.721921 
1 1 1  -14   19    5 o   37.284   3.1448   36.640   3.0318   37.927   5.5107 -1.287209 6.289629 
1 1 1  -14   19    6 o   33.870   3.6973   37.414   2.9895   30.327   6.7634 7.086649 7.394637 
1 1 1  -14   19    7 o   12.730   3.5261   12.059   4.8549   13.400   5.1151 -1.340985 7.052228 
1 1 1  -14   19    8 o   11.915   3.8418   9.9711   4.3243   13.859   6.3513 -3.887682 7.683676 
1 1 1  -14   19    9 o   33.027   4.0893   36.136   3.0587   29.918   7.5850 6.217842 8.178517 
1 1 1  -14   19   10 o   20.771   4.0293   24.682   3.8081   16.860   7.1021 7.822113 8.058653 
1 1 1  -14   19   11 o   12.570   3.9468   10.468   4.4573   14.672   6.5148 -4.203759 7.893673 
1 1 1  -14   19   12 o   10.457   3.0703   9.0194   3.9718   11.894   4.6832 -2.874755 6.140681 
1 1 1  -14   19   13 o   31.109   2.3710   31.606   3.2074   30.611   3.4927 0.9948921 4.741961 
1 1 1  -14   19   14 o   28.510   2.3483   28.265   3.4651   28.754   3.1703 -0.4890518 4.696563 
1 1 1  -14   20    4 o   16.418   5.0271   16.312   7.3497   16.525   6.8606 -0.2138138 10.05415 
1 1 1  -14   20    5 o   16.231   4.3808   14.588   5.1533   17.875   7.0859 -3.287445 8.761640 
1 1 1  -14   20    6 o   11.179   3.3806   10.172   4.4379   12.185   5.1009 -2.012970 6.761287 
1 1 1  -14   20    7 o   20.571   4.9337   17.283   6.4017   23.859   7.5090 -6.575899 9.867421 
1 1 1  -14   20    8 o   16.844   4.4772   16.229   5.3153   17.459   7.2061 -1.230247 8.954372 
1 1 1  -13  -31    1 o   12.682   5.3451  ?   ?    12.682   5.3451      ?      ? 
1 1 1  -13  -30    1 o   19.198   5.9268  ?   ?    19.198   5.9268      ?      ? 
1 1 1  -13  -30    2 o   13.858   3.7789   11.451   5.0066   16.266   5.6617 -4.814977 7.557878 
1 1 1  -13  -30    3 o   19.683   4.1736   17.725   6.7584   21.640   4.8989 -3.915623 8.347193 
1 1 1  -13  -30    4 o   11.091   3.5892   10.670   5.1361   11.512   5.0148 -0.8426418 7.178312 
1 1 1  -13  -29    1 o   39.220   3.4932  ?   ?    39.220   3.4932      ?      ? 
1 1 1  -13  -29    2 o   16.028   3.7384   19.061   5.4056   12.995   5.1653 6.066159 7.476716 
1 1 1  -13  -29    3 o   15.134   3.9904   14.321   6.1847   15.947   5.0442 -1.626049 7.980865 
1 1 1  -13  -29    4 o   13.023   3.9357   14.601   6.1867   11.445   4.8667 3.155453 7.871482 
1 1 1  -13  -29    5 o   13.254   3.9992   14.361   6.0980   12.147   5.1757 2.214276 7.998337 
1 1 1  -13  -29    6 o   14.042   4.0330   15.239   6.2885   12.844   5.0513 2.395031 8.066006 
1 1 1  -13  -28    1 o   43.262   2.8259  ?   ?    43.262   2.8259      ?      ? 
1 1 1  -13  -28    2 o   17.001   3.8426   16.199   5.7180   17.803   5.1348 -1.603775 7.685197 
1 1 1  -13  -28    3 o   14.704   3.9144   14.449   5.8650   14.958   5.1858 -0.5099010 7.828822 
1 1 1  -13  -28    4 o   14.136   3.7461   12.456   5.4390   15.816   5.1528 -3.360388 7.492270 
1 1 1  -13  -28    5 o   20.225   3.7455   21.575   5.8453   18.876   4.6848 2.699514 7.490949 
1 1 1  -13  -28    6 o   14.936   3.9439   16.332   5.9447   13.540   5.1844 2.791902 7.887830 
1 1 1  -13  -28    7 o   21.614   3.7246   22.491   5.7482   20.737   4.7380 1.753881 7.449198 
1 1 1  -13  -28    8 o   26.097   4.0107   27.008   6.4855   25.186   4.7201 1.821798 8.021315 
1 1 1  -13  -27    1 o   12.197   4.9174  ?   ?    12.197   4.9174      ?      ? 
1 1 1  -13  -27    2 f   10.836   3.3031   10.736   4.6576   10.937   4.6851 -0.2011299 6.606278 
1 1 1  -13  -27    3 o   10.580   3.3702   11.478   5.1749   9.6823   4.3190 1.795242 6.740439 
1 1 1  -13  -27    4 o   15.962   3.7603   14.441   5.7012   17.483   4.9047 -3.042469 7.520605 
1 1 1  -13  -27    5 o   12.166   3.6148   12.109   5.2958   12.222   4.9216 -0.1122656 7.229681 
1 1 1  -13  -27    6 o   12.957   3.7206   13.490   5.5573   12.423   4.9486 1.067430 7.441236 
1 1 1  -13  -27    7 o   10.814   3.3805   10.624   4.8738   11.004   4.6860 -0.3802204 6.761053 
1 1 1  -13  -27    8 f   20.502   3.8576   22.848   5.8518   18.157   5.0279 4.690777 7.715165 
1 1 1  -13  -27    9 o   10.091   3.3352   11.801   5.3433   8.3822   3.9930 3.418558 6.670413 
1 1 1  -13  -27   10 o   12.827   3.6096   11.087   5.1500   14.566   5.0592 -3.478829 7.219274 
1 1 1  -13  -26    1 o   10.205   4.2763  ?   ?    10.205   4.2763      ?      ? 
1 1 1  -13  -26    2 o   14.690   4.9014  ?   ?    14.690   4.9014      ?      ? 
1 1 1  -13  -26    3 o   14.621   3.8114   16.104   5.9214   13.138   4.8003 2.965431 7.622707 
1 1 1  -13  -26    4 o   15.832   3.6583   20.701   5.7581   10.962   4.5142 9.738754 7.316628 
1 1 1  -13  -26    5 o   18.085   3.7299   17.853   5.8506   18.316   4.6280 -0.4630852 7.459750 
1 1 1  -13  -26    6 o   24.879   3.5184   23.900   5.2196   25.858   4.7193 -1.957890 7.036718 
1 1 1  -13  -26    7 o   12.382   3.5450   14.693   5.6110   10.071   4.3342 4.622494 7.089980 
1 1 1  -13  -26    8 o   10.161   3.3048   11.082   5.0959   9.2394   4.2096 1.842721 6.609699 
1 1 1  -13  -26    9 f   13.329   3.7887   14.655   5.9176   12.002   4.7327 2.652753 7.577433 
1 1 1  -13  -26   10 o   14.266   3.8515   15.907   6.0364   12.625   4.7852 3.281543 7.702990 
1 1 1  -13  -26   11 o   17.773   4.3308   20.616   7.0241   14.929   5.0680 5.686556 8.661520 
1 1 1  -13  -26   12 o   12.326   3.8387   14.697   6.3346   9.9541   4.3378 4.742991 7.677444 
1 1 1  -13  -25    1 o   20.848   4.1904  ?   ?    20.848   4.1904      ?      ? 
1 1 1  -13  -25    2 o   26.970   3.8971  ?   ?    26.970   3.8971      ?      ? 
1 1 1  -13  -25    3 o   55.710   2.3360   55.527   3.9833   55.892   2.4415 -0.3647385 4.672044 
1 1 1  -13  -25    4 o   19.747   3.3477   16.846   5.7630   22.648   3.4082 -5.801901 6.695413 
1 1 1  -13  -25    5 o   15.350   3.6464   19.129   5.6647   11.570   4.5930 7.558115 7.292788 
1 1 1  -13  -25    6 o   12.174   3.5081   13.022   5.3374   11.325   4.5541 1.696963 7.016220 
1 1 1  -13  -25    7 o   20.749   3.5450   22.247   5.6168   19.252   4.3265 2.995956 7.089979 
1 1 1  -13  -25    8 o   48.744   2.3412   52.568   3.7601   44.920   2.7905 7.648129 4.682392 
1 1 1  -13  -25    9 o   42.838   2.4720   42.866   4.1310   42.810   2.7164 0.5596542E-01 4.944051 
1 1 1  -13  -25   10 o   19.905   3.4698   14.664   5.8634   25.147   3.7120 -10.48321 6.939634 
1 1 1  -13  -25   11 o   21.517   3.6478   22.740   5.7542   20.295   4.4851 2.445522 7.295652 
1 1 1  -13  -25   12 o   12.656   3.9633   12.963   5.8741   12.349   5.3223 0.6142387 7.926653 
1 1 1  -13  -25   13 o   10.867   3.5548   12.926   5.8630   8.8075   4.0214 4.118672 7.109612 
1 1 1  -13  -24    1 o   32.356   2.6976  ?   ?    32.356   2.6976      ?      ? 
1 1 1  -13  -24    2 o   38.217   2.5951  ?   ?    38.217   2.5951      ?      ? 
1 1 1  -13  -24    3 o   49.159   2.3103   45.695   3.9989   52.623   2.3151 -6.928898 4.620678 
1 1 1  -13  -24    4 o   12.324   3.4569   12.096   5.1755   12.552   4.5842 -0.4559669 6.913780 
1 1 1  -13  -24    5 o   20.013   3.4045   20.351   5.3721   19.676   4.1837 0.6754265 6.809047 
1 1 1  -13  -24    6 o   42.550   2.0635   42.237   3.4129   42.864   2.3204 -0.6276245 4.127028 
1 1 1  -13  -24    7 o   21.006   3.3533   23.225   5.2756   18.788   4.1409 4.437256 6.706655 
1 1 1  -13  -24    8 o   13.258   3.6092   15.917   5.8064   10.599   4.2884 5.318213 7.218349 
1 1 1  -13  -24    9 o   15.543   3.7554   16.001   5.8765   15.085   4.6776 0.9165344 7.510874 
1 1 1  -13  -24   10 o   21.181   3.8724   23.530   5.5317   18.832   5.4205 4.698175 7.744795 
1 1 1  -13  -24   11 o   13.006   3.8337   15.900   6.3030   10.111   4.3658 5.788312 7.667370 
1 1 1  -13  -24   12 o   13.885   3.7402   15.873   5.9076   11.897   4.5887 3.976022 7.480394 
1 1 1  -13  -24   13 o   12.473   3.7864   14.433   6.1578   10.512   4.4078 3.920979 7.572844 
1 1 1  -13  -24   14 o   18.917   4.3877   19.521   6.7844   18.312   5.5660 1.209532 8.775429 
1 1 1  -13  -23    1 o   21.638   3.0884  ?   ?    21.638   3.0884      ?      ? 
1 1 1  -13  -23    2 o   23.578   2.9607  ?   ?    23.578   2.9607      ?      ? 
1 1 1  -13  -23    3 o   37.313   2.1459   39.696   3.4330   34.931   2.5758 4.764835 4.291872 
1 1 1  -13  -23    4 o   20.102   3.2785   21.253   5.3585   18.951   3.7791 2.301968 6.557034 
1 1 1  -13  -23    5 o   35.069   1.8242   34.303   2.7103   35.835   2.4424 -1.532681 3.648427 
1 1 1  -13  -23    6 o   22.687   3.0457   28.334   4.0149   17.040   4.5812 11.29479 6.091499 
1 1 1  -13  -23    7 o   25.986   2.6942   26.879   4.2958   25.092   3.2528 1.787758 5.388377 
1 1 1  -13  -23    8 o   29.863   2.8068   25.952   5.0051   33.774   2.5418 -7.822063 5.613524 
1 1 1  -13  -23    9 o   39.059   2.3156   42.026   3.5864   36.093   2.9302 5.932858 4.631278 
1 1 1  -13  -23   10 o   21.040   3.3609   19.701   5.7396   22.380   3.4986 -2.678625 6.721812 
1 1 1  -13  -23   11 o   14.678   3.6154   14.629   5.6398   14.727   4.5252 -0.9809971E-01 7.230839 
1 1 1  -13  -23   12 f   17.973   3.4757   15.166   5.7279   20.780   3.9387 -5.613288 6.951371 
1 1 1  -13  -23   13 o   14.571   3.7295   14.284   6.0437   14.859   4.3715 -0.5752316 7.458941 
1 1 1  -13  -23   14 o   16.289   4.0114   19.563   6.5938   13.015   4.5701 6.548017 8.022758 
1 1 1  -13  -23   15 o   13.484   4.0127   12.715   5.6949   14.253   5.6548 -1.537795 8.025479 
1 1 1  -13  -23   16 o   19.215   4.6092   17.567   6.5864   20.864   6.4496 -3.296896 9.218341 
1 1 1  -13  -22    1 o   76.014   2.5688  ?   ?    76.014   2.5688      ?      ? 
1 1 1  -13  -22    2 o   21.904   3.4542  ?   ?    21.904   3.4542      ?      ? 
1 1 1  -13  -22    3 o   30.531   1.8995   28.910   3.0527   32.152   2.2612 -3.241428 3.798988 
1 1 1  -13  -22    4 o   92.002   3.0984   92.861   5.4177   91.143   3.0079 1.718018 6.196703 
1 1 1  -13  -22    5 o   29.979   2.3624   29.253   3.9175   30.706   2.6414 -1.453646 4.724810 
1 1 1  -13  -22    6 o   43.164   2.0900   45.223   3.1523   41.105   2.7451 4.118618 4.180045 
1 1 1  -13  -22    7 o   51.142   2.0308   52.917   3.3244   49.367   2.3333 3.549751 4.061520 
1 1 1  -13  -22    8 f   31.679   2.4070   31.054   4.1377   32.303   2.4604 -1.249239 4.813908 
1 1 1  -13  -22    9 o   14.629   3.5791   15.818   5.6135   13.440   4.4416 2.377471 7.158148 
1 1 1  -13  -22   10 o   61.203   2.3331   63.847   3.9537   58.559   2.4784 5.287167 4.666285 
1 1 1  -13  -22   11 o   47.781   2.3511   51.597   3.9778   43.964   2.5075 7.632908 4.702233 
1 1 1  -13  -22   12 o   15.771   3.4187   14.134   5.3310   17.408   4.2815 -3.274570 6.837467 
1 1 1  -13  -22   13 f   21.928   2.9438   20.064   4.9386   23.791   3.2053 -3.726681 5.887578 
1 1 1  -13  -22   14 f   25.821   3.3924   25.741   6.1272   25.902   2.9137 -0.1604233 6.784727 
1 1 1  -13  -22   15 o   10.749   3.3815   12.255   5.5299   9.2443   3.8934 3.010369 6.763060 
1 1 1  -13  -22   16 o   23.352   4.4742   25.822   6.2374   20.883   6.4162 4.939808 8.948318 
1 1 1  -13  -22   17 o   16.080   4.8389   16.121   6.3441   16.040   7.3085 0.8035278E-01 9.677886 
1 1 1  -13  -21    1 o   24.019   2.6306  ?   ?    24.019   2.6306      ?      ? 
1 1 1  -13  -21    2 o  101.309   3.0160  ?   ?   101.309   3.0160      ?      ? 
1 1 1  -13  -21    3 o   59.063   2.3218  ?   ?    59.063   2.3218      ?      ? 
1 1 1  -13  -21    4 o   33.676   2.1700   34.146   3.5895   33.207   2.4395 0.9396095 4.339960 
1 1 1  -13  -21    5 o   70.133   2.3713   74.509   3.9771   65.757   2.5836 8.751465 4.742640 
1 1 1  -13  -21    6 o   53.035   1.9848   54.094   3.3221   51.976   2.1730 2.118271 3.969673 
1 1 1  -13  -21    7 o   29.235   2.2259   31.352   3.7681   27.118   2.3707 4.234400 4.451812 
1 1 1  -13  -21    8 o   11.941   3.3031   15.185   5.4295   8.6962   3.7635 6.489134 6.606289 
1 1 1  -13  -21    9 o   25.602   2.7750   25.108   4.7916   26.096   2.8006 -0.9883728 5.550026 
1 1 1  -13  -21   10 o   10.227   3.2071   9.9602   4.5902   10.493   4.4803 -0.5326653 6.414292 
1 1 1  -13  -21   11 o   17.351   3.2844   19.041   5.3413   15.661   3.8234 3.379887 6.568772 
1 1 1  -13  -21   12 o   11.437   3.3452   13.533   5.4838   9.3411   3.8328 4.191767 6.690500 
1 1 1  -13  -21   13 o   24.046   2.3781   26.397   3.7275   21.695   2.9542 4.701132 4.756222 
1 1 1  -13  -21   14 o   30.941   2.3638   31.464   3.9254   30.418   2.6347 1.045227 4.727574 
1 1 1  -13  -21   15 o   14.113   4.0974   13.155   5.6886   15.070   5.8986 -1.914598 8.194745 
1 1 1  -13  -21   16 o   16.491   4.2259   14.950   6.0291   18.031   5.9231 -3.080915 8.451835 
1 1 1  -13  -21   17 o   19.516   4.5580   21.162   6.4868   17.870   6.4049 3.291887 9.116014 
1 1 1  -13  -21   18 o   13.681   4.5141   10.952   5.2236   16.410   7.3636 -5.458205 9.028212 
1 1 1  -13  -20    1 o   82.487   2.8426  ?   ?    82.487   2.8426      ?      ? 
1 1 1  -13  -20    2 o  168.158   5.1318  ?   ?   168.158   5.1318      ?      ? 
1 1 1  -13  -20    3 o   97.064   3.3705  ?   ?    97.064   3.3705      ?      ? 
1 1 1  -13  -20    4 o   22.688   2.8983   22.840   4.9525   22.536   3.0120 0.3041267 5.796541 
1 1 1  -13  -20    5 o   37.558   2.1059   37.262   3.5201   37.854   2.3126 -0.5926323 4.211822 
1 1 1  -13  -20    6 o   60.837   2.2679   61.666   3.8951   60.007   2.3242 1.658627 4.535810 
1 1 1  -13  -20    7 o   42.686   2.2086   40.738   3.9352   44.634   2.0063 -3.895348 4.417110 
1 1 1  -13  -20    8 o   24.174   3.0679   25.063   5.4590   23.285   2.8012 1.777607 6.135741 
1 1 1  -13  -20    9 o   20.468   3.2726   17.662   5.9678   23.273   2.6879 -5.611017 6.545166 
1 1 1  -13  -20   10 o   23.176   3.0958   23.904   5.5512   22.449   2.7425 1.454939 6.191655 
1 1 1  -13  -20   11 o   31.283   2.3460   32.079   3.6394   30.487   2.9614 1.592297 4.692050 
1 1 1  -13  -20   12 o   23.396   2.3170   23.307   3.7801   23.485   2.6805 -0.1784973 4.634043 
1 1 1  -13  -20   13 o   12.685   3.0401   16.475   4.8676   8.8953   3.6437 7.579499 6.080257 
1 1 1  -13  -20   14 o   8.7041   2.9409   7.9791   3.8272   9.4290   4.4664 -1.449870 5.881885 
1 1 1  -13  -20   15 o   36.556   3.1721   40.109   4.4982   33.003   4.4737 7.105869 6.344133 
1 1 1  -13  -20   16 o   23.003   4.1520   24.552   5.9746   21.454   5.7672 3.098001 8.304049 
1 1 1  -13  -20   17 o   31.633   4.0156   36.520   5.0406   26.747   6.2523 9.773521 8.031147 
1 1 1  -13  -20   18 o   22.089   4.2056   24.539   5.4332   19.639   6.4209 4.900137 8.411166 
1 1 1  -13  -20   19 o   15.840   4.1830   16.738   5.8567   14.942   5.9741 1.795933 8.366053 
1 1 1  -13  -19    1 o   34.779   2.3787  ?   ?    34.779   2.3787      ?      ? 
1 1 1  -13  -19    2 o   43.184   2.0942  ?   ?    43.184   2.0942      ?      ? 
1 1 1  -13  -19    3 o  122.605   3.8098  ?   ?   122.605   3.8098      ?      ? 
1 1 1  -13  -19    4 o   85.069   2.8975  ?   ?    85.069   2.8975      ?      ? 
1 1 1  -13  -19    5 o   42.496   1.9183   42.985   3.2695   42.007   2.0073 0.9776306 3.836560 
1 1 1  -13  -19    6 o   45.553   1.8738   46.382   3.1287   44.723   2.0631 1.658939 3.747675 
1 1 1  -13  -19    7 o   27.840   2.4535   27.587   3.6160   28.094   3.3170 -0.5067463 4.906976 
1 1 1  -13  -19    8 o   85.290   3.0417   85.771   5.3793   84.810   2.8410 0.9617157 6.083409 
1 1 1  -13  -19    9 o   29.202   2.4466   31.218   4.1745   27.185   2.5527 4.032856 4.893169 
1 1 1  -13  -19   10 o   25.348   2.8603   24.921   5.2026   25.775   2.3785 -0.8536434 5.720513 
1 1 1  -13  -19   11 o   37.095   2.1564   36.109   3.8806   38.081   1.8816 -1.971939 4.312748 
1 1 1  -13  -19   12 o   60.207   2.1437   62.596   3.5980   57.818   2.3314 4.777630 4.287335 
1 1 1  -13  -19   13 o   48.484   1.9895   49.059   3.0886   47.908   2.5086 1.150696 3.979018 
1 1 1  -13  -19   14 o   36.468   2.6209   41.729   2.7171   31.208   4.4826 10.52081 5.241844 
1 1 1  -13  -19   15 o   34.838   3.4776   38.555   3.3035   31.122   6.1205 7.432688 6.955102 
1 1 1  -13  -19   16 o   30.345   3.1946   31.114   4.3834   29.577   4.6483 1.537096 6.389120 
1 1 1  -13  -19   17 o   36.502   3.2404   40.628   4.3298   32.376   4.8221 8.251438 6.480727 
1 1 1  -13  -19   18 o   16.128   3.9797   18.475   5.7192   13.781   5.5355 4.693333 7.959344 
1 1 1  -13  -19   19 o   20.972   4.0153   26.034   5.0244   15.909   6.2646 10.12556 8.030545 
1 1 1  -13  -19   20 o   14.512   4.1710   15.467   5.8008   13.557   5.9951 1.910180 8.342077 
1 1 1  -13  -18    1 o   27.368   2.6248  ?   ?    27.368   2.6248      ?      ? 
1 1 1  -13  -18    2 o   32.248   2.2525  ?   ?    32.248   2.2525      ?      ? 
1 1 1  -13  -18    3 o  130.342   3.8793  ?   ?   130.342   3.8793      ?      ? 
1 1 1  -13  -18    4 o   82.578   2.8906  ?   ?    82.578   2.8906      ?      ? 
1 1 1  -13  -18    5 o   48.605   1.9799   47.980   3.3977   49.230   2.0336 -1.250469 3.959770 
1 1 1  -13  -18    6 o   78.846   2.5373   85.936   4.1282   71.757   2.9513 14.17995 5.074655 
1 1 1  -13  -18    7 o   52.967   2.0255   51.958   3.5433   53.975   1.9637 -2.016247 4.051078 
1 1 1  -13  -18    8 f   94.768   3.0142   99.640   5.1345   89.896   3.1591 9.744011 6.028469 
1 1 1  -13  -18    9 o   21.929   2.5805   24.585   4.0641   19.272   3.1811 5.312778 5.161077 
1 1 1  -13  -18   10 o   27.738   2.3476   27.604   4.1940   27.873   2.1109 -0.2690659 4.695245 
1 1 1  -13  -18   11 o   42.390   1.8437   45.121   3.1333   39.659   1.9442 5.462383 3.687460 
1 1 1  -13  -18   12 o   24.217   1.9841   25.976   3.1899   22.457   2.3604 3.519447 3.968246 
1 1 1  -13  -18   13 o   28.850   1.8155   30.431   2.9858   27.270   2.0662 3.161097 3.630942 
1 1 1  -13  -18   14 o   14.283   3.3897   9.5565   4.2245   19.010   5.3023 -9.453572 6.779400 
1 1 1  -13  -18   15 o   33.569   2.5861   33.595   3.4402   33.543   3.8622 0.5201340E-01 5.172239 
1 1 1  -13  -18   16 o   21.234   4.5844   19.962   5.2101   22.506   7.5447 -2.543741 9.168819 
1 1 1  -13  -18   17 o   28.771   3.1190   27.534   4.1486   30.007   4.6585 -2.472492 6.237993 
1 1 1  -13  -18   18 o   30.776   3.2176   31.632   4.2236   29.920   4.8551 1.712170 6.435131 
1 1 1  -13  -18   19 o   25.484   4.1708   31.086   4.8127   19.881   6.8133 11.20432 8.341611 
1 1 1  -13  -18   20 o   16.996   4.5824   16.174   6.2431   17.817   6.7094 -1.643747 9.164754 
1 1 1  -13  -18   21 o   13.858   4.3047   13.513   5.9066   14.204   6.2637 -0.6905861 8.609385 
1 1 1  -13  -17    1 o   87.799   2.9076  ?   ?    87.799   2.9076      ?      ? 
1 1 1  -13  -17    2 o   45.376   2.3828  ?   ?    45.376   2.3828      ?      ? 
1 1 1  -13  -17    3 o   96.337   3.0344  ?   ?    96.337   3.0344      ?      ? 
1 1 1  -13  -17    4 o  108.008   3.2512  ?   ?   108.008   3.2512      ?      ? 
1 1 1  -13  -17    5 o   67.706   2.3527  ?   ?    67.706   2.3527      ?      ? 
1 1 1  -13  -17    6 o   65.827   1.8677   69.243   2.8032   62.412   2.4689 6.831394 3.735431 
1 1 1  -13  -17    7 o   51.048   1.7826   52.346   3.0026   49.749   1.9223 2.596535 3.565171 
1 1 1  -13  -17    8 o   27.066   2.6013   25.058   4.7310   29.074   2.1646 -4.015303 5.202688 
1 1 1  -13  -17    9 o   36.639   1.7741   39.766   2.8200   33.513   2.1533 6.252880 3.548161 
1 1 1  -13  -17   10 o   26.475   2.3515   27.188   4.1803   25.761   2.1547 1.426323 4.702904 
1 1 1  -13  -17   11 o   18.053   2.6499   20.390   4.2144   15.717   3.2134 4.673059 5.299718 
1 1 1  -13  -17   12 o   23.363   2.1818   23.155   3.3309   23.571   2.8188 -0.4160938 4.363596 
1 1 1  -13  -17   13 o   31.186   2.4693   32.488   3.2681   29.885   3.7025 2.602575 4.938549 
1 1 1  -13  -17   14 o   28.830   2.9104   32.445   3.2733   25.214   4.8132 7.230747 5.820759 
1 1 1  -13  -17   15 o   34.240   2.4437   33.193   3.1987   35.286   3.6953 -2.092945 4.887480 
1 1 1  -13  -17   16 o   14.348   3.6754   13.539   4.5947   15.157   5.7380 -1.618146 7.350855 
1 1 1  -13  -17   17 o   11.600   3.4722   10.403   4.6222   12.797   5.1827 -2.393665 6.944396 
1 1 1  -13  -17   18 o   38.465   3.0873   41.902   4.0050   35.028   4.6994 6.874416 6.174530 
1 1 1  -13  -17   19 o   29.281   3.9122   34.927   3.9805   23.634   6.7364 11.29292 7.824483 
1 1 1  -13  -17   20 o   23.600   3.8161   33.625   4.4628   13.575   6.1914 20.04949 7.632205 
1 1 1  -13  -17   21 o   16.333   3.9972   20.958   6.2021   11.708   5.0442 9.249786 7.994399 
1 1 1  -13  -17   22 o   14.248   4.3334   13.103   5.6407   15.393   6.5800 -2.290351 8.666848 
1 1 1  -13  -16    1 o   70.171   2.2079  ?   ?    70.171   2.2079      ?      ? 
1 1 1  -13  -16    2 o   84.143   2.4886  ?   ?    84.143   2.4886      ?      ? 
1 1 1  -13  -16    3 o  135.118   3.8423  ?   ?   135.118   3.8423      ?      ? 
1 1 1  -13  -16    4 o   29.358   2.0182  ?   ?    29.358   2.0182      ?      ? 
1 1 1  -13  -16    5 o   62.090   1.9463  ?   ?    62.090   1.9463      ?      ? 
1 1 1  -13  -16    6 o  102.208   2.7059  103.050   4.5302  101.366   2.9607 1.684151 5.411869 
1 1 1  -13  -16    7 o  185.833   4.8790  184.171   8.0659  187.495   5.4919 -3.324478 9.758051 
1 1 1  -13  -16    8 o  149.861   3.9474  150.054   6.4695  149.668   4.5248 0.3862762 7.894848 
1 1 1  -13  -16    9 o   47.718   1.5718   46.835   2.5656   48.601   1.8166 -1.765671 3.143638 
1 1 1  -13  -16   10 o   27.497   1.7617   25.641   2.9310   29.352   1.9554 -3.711121 3.523424 
1 1 1  -13  -16   11 f   54.212   1.5202   55.908   2.3900   52.516   1.8794 3.391766 3.040424 
1 1 1  -13  -16   12 o   50.421   1.5725   50.886   2.5618   49.957   1.8243 0.9294052 3.145016 
1 1 1  -13  -16   13 o   26.241   2.3452   25.819   2.8958   26.663   3.6897 -0.8439178 4.690331 
1 1 1  -13  -16   14 o   49.446   2.1551   49.274   3.0093   49.619   3.0859 -0.3446007 4.310266 
1 1 1  -13  -16   15 o   12.730   3.4440   11.442   4.6203   14.018   5.1085 -2.575965 6.887960 
1 1 1  -13  -16   16 o   19.834   3.3823   17.469   4.8760   22.199   4.6887 -4.729429 6.764558 
1 1 1  -13  -16   17 o   16.574   3.8837   15.330   5.0886   17.818   5.8686 -2.488074 7.767490 
1 1 1  -13  -16   18 o   17.751   3.9015   16.486   5.2307   19.015   5.7903 -2.529823 7.803054 
1 1 1  -13  -16   19 o   26.591   5.4772   20.208   6.2596   32.975   8.9897 -12.76675 10.95433 
1 1 1  -13  -16   20 o   30.388   3.4095   38.382   4.2105   22.394   5.3639 15.98811 6.819060 
1 1 1  -13  -16   21 o   17.911   4.1587   19.006   6.0260   16.816   5.7330 2.190504 8.317451 
1 1 1  -13  -16   22 o   11.589   3.6153   13.432   5.6473   9.7469   4.5155 3.684692 7.230625 
1 1 1  -13  -16   23 o   13.092   3.9202   13.044   5.6283   13.140   5.4584 -0.9606266E-01 7.840415 
1 1 1  -13  -15    1 o   96.928   2.9315  ?   ?    96.928   2.9315      ?      ? 
1 1 1  -13  -15    2 o  126.101   3.7045  ?   ?   126.101   3.7045      ?      ? 
1 1 1  -13  -15    3 o  107.640   3.3139  ?   ?   107.640   3.3139      ?      ? 
1 1 1  -13  -15    4 o   68.755   2.2595  ?   ?    68.755   2.2595      ?      ? 
1 1 1  -13  -15    5 o   55.109   1.8738  ?   ?    55.109   1.8738      ?      ? 
1 1 1  -13  -15    6 o   21.321   2.0597  ?   ?    21.321   2.0597      ?      ? 
1 1 1  -13  -15    7 o   48.855   1.4775   49.191   2.1998   48.520   1.9732 0.6711464 2.955097 
1 1 1  -13  -15    8 o  113.272   2.9738  116.150   4.8469  110.394   3.4469 5.755951 5.947554 
1 1 1  -13  -15    9 o  109.367   2.7645  110.084   4.5567  108.651   3.1314 1.432968 5.528942 
1 1 1  -13  -15   10 o   14.590   2.2664   16.040   3.4205   13.140   2.9744 2.900114 4.532894 
1 1 1  -13  -15   11 o   36.305   1.3244   37.088   2.0368   35.522   1.6934 1.565308 2.648838 
1 1 1  -13  -15   12 o   69.728   1.9351   72.519   2.8588   66.937   2.6086 5.581978 3.870116 
1 1 1  -13  -15   13 o   58.959   2.0289   61.832   2.7923   56.086   2.9442 5.745338 4.057720 
1 1 1  -13  -15   14 o   71.039   2.1236   72.991   3.0101   69.088   2.9962 3.903236 4.247122 
1 1 1  -13  -15   15 o   20.571   2.9913   24.669   2.7619   16.473   5.3068 8.196056 5.982535 
1 1 1  -13  -15   16 o   51.637   2.4384   52.989   2.9925   50.285   3.8507 2.703228 4.876773 
1 1 1  -13  -15   17 o   51.490   2.5953   50.352   3.0720   52.628   4.1840 -2.276215 5.190647 
1 1 1  -13  -15   18 o   40.398   2.8534   38.133   4.1688   42.662   3.8972 -4.528835 5.706788 
1 1 1  -13  -15   19 o   27.236   2.9692   29.085   4.2771   25.387   4.1196 3.697796 5.938427 
1 1 1  -13  -15   20 o   47.589   3.5474   58.428   5.2052   36.750   4.8209 21.67852 7.094735 
1 1 1  -13  -15   21 o   18.756   3.9728   21.774   5.6039   15.739   5.6328 6.034803 7.945583 
1 1 1  -13  -15   22 o   13.784   5.6318   13.784   5.6318  ?   ?       ?      ? 
1 1 1  -13  -15   23 f   13.561   3.9194   11.668   5.2559   15.454   5.8156 -3.786508 7.838748 
1 1 1  -13  -14    1 o  150.574   3.9797  135.653   6.6000  165.495   4.4488 -29.84296 7.959402 
1 1 1  -13  -14    2 o   88.350   2.6134  ?   ?    88.350   2.6134      ?      ? 
1 1 1  -13  -14    3 o  122.933   4.5489  ?   ?   122.933   4.5489      ?      ? 
1 1 1  -13  -14    4 o  108.811   3.2600  ?   ?   108.811   3.2600      ?      ? 
1 1 1  -13  -14    5 o   69.864   2.3535  ?   ?    69.864   2.3535      ?      ? 
1 1 1  -13  -14    6 o   44.619   1.6301  ?   ?    44.619   1.6301      ?      ? 
1 1 1  -13  -14    7 o  110.478   2.8411  110.340   4.6385  110.615   3.2821 -0.2749557 5.682221 
1 1 1  -13  -14    8 o  129.244   3.2730  130.434   5.3606  128.054   3.7568 2.380142 6.545918 
1 1 1  -13  -14    9 o   40.454   1.4227   41.649   2.2273   39.259   1.7708 2.390270 2.845446 
1 1 1  -13  -14   10 o   54.272   1.4870   55.542   2.2999   53.001   1.8855 2.541527 2.974006 
1 1 1  -13  -14   11 o   66.977   1.7724   67.258   2.8801   66.695   2.0666 0.5631104 3.544845 
1 1 1  -13  -14   12 o   31.426   1.3828   31.251   2.2539   31.601   1.6028 -0.3493996 2.765687 
1 1 1  -13  -14   13 o   45.373   1.8510   46.312   2.1068   44.433   3.0441 1.878799 3.702022 
1 1 1  -13  -14   14 o   46.108   2.0212   47.890   2.0960   44.327   3.4565 3.562786 4.042358 
1 1 1  -13  -14   15 o   57.620   2.2813   55.645   2.7148   59.594   3.6671 -3.949444 4.562638 
1 1 1  -13  -14   16 o   24.531   2.8459   31.634   1.9727   17.429   5.3390 14.20471 5.691759 
1 1 1  -13  -14   17 o   9.5127   2.9707   8.5171   3.7565   10.508   4.6032 -1.991278 5.941421 
1 1 1  -13  -14   18 o   27.633   3.7911   27.572   4.9399   27.694   5.7522 -0.1218853 7.582236 
1 1 1  -13  -14   19 f   35.657   2.6997   40.444   3.4545   30.870   4.1498 9.573273 5.399471 
1 1 1  -13  -14   20 o   52.069   3.9053   63.075   5.3806   41.062   5.6617 22.01347 7.810614 
1 1 1  -13  -14   21 o   16.464   4.1035   17.324   5.6904   15.605   5.9139 1.719673 8.206997 
1 1 1  -13  -14   22 o   15.950   4.0625   18.719   5.6494   13.180   5.8396 5.538978 8.125041 
1 1 1  -13  -14   23 o   14.727   4.1011   15.117   6.0849   14.336   5.4999 0.7803917 8.202155 
1 1 1  -13  -14   24 o   11.341   3.7283   10.537   4.8728   12.144   5.6441 -1.607181 7.456541 
1 1 1  -13  -13    1 o  179.162   5.0157  160.450   7.1269  197.874   7.0596 -37.42412 10.03144 
1 1 1  -13  -13    2 o  121.932   3.3570  131.223   5.2179  112.640   4.2252 18.58327 6.714074 
1 1 1  -13  -13    3 o   71.094   2.2217  ?   ?    71.094   2.2217      ?      ? 
1 1 1  -13  -13    4 o   46.896   1.9126  ?   ?    46.896   1.9126      ?      ? 
1 1 1  -13  -13    5 o   95.723   3.3527  ?   ?    95.723   3.3527      ?      ? 
1 1 1  -13  -13    6 o   63.214   1.9912  ?   ?    63.214   1.9912      ?      ? 
1 1 1  -13  -13    7 o   48.252   1.6016  ?   ?    48.252   1.6016      ?      ? 
1 1 1  -13  -13    8 o   63.471   1.7035   67.957   2.6359   58.985   2.1586 8.971901 3.406960 
1 1 1  -13  -13    9 o  155.377   4.0352  158.081   6.5687  152.673   4.6888 5.408661 8.070456 
1 1 1  -13  -13   10 o   38.487   1.2693   39.741   2.0182   37.233   1.5399 2.507343 2.538611 
1 1 1  -13  -13   11 o  103.619   2.5921  106.478   4.0461  100.761   3.2411 5.717575 5.184163 
1 1 1  -13  -13   12 o   84.531   2.2167   88.430   3.3233   80.633   2.9344 7.797722 4.433402 
1 1 1  -13  -13   13 o  107.617   3.0863  106.804   4.4682  108.430   4.2586 -1.625893 6.172522 
1 1 1  -13  -13   14 o   82.671   3.0605   83.589   3.3742   81.752   5.1070 1.836731 6.120978 
1 1 1  -13  -13   15 o   49.408   1.7092   46.236   2.2974   52.580   2.5313 -6.343956 3.418474 
1 1 1  -13  -13   16 o   30.947   1.9713   30.828   2.2766   31.065   3.2190 -0.2368145 3.942661 
1 1 1  -13  -13   17 o   56.467   2.2870   57.878   2.4120   55.055   3.8864 2.823288 4.574038 
1 1 1  -13  -13   18 o   73.781   3.0838   79.225   3.1840   68.336   5.2822 10.88898 6.167643 
1 1 1  -13  -13   19 o   75.488   3.9174   81.954   5.2233   69.022   5.8395 12.93220 7.834741 
1 1 1  -13  -13   20 o   58.571   3.2925   67.725   5.0139   49.416   4.2688 18.30910 6.584982 
1 1 1  -13  -13   21 o   40.449   3.0873   48.957   4.0702   31.940   4.6433 17.01677 6.174675 
1 1 1  -13  -13   22 o   19.172   4.0742   21.901   5.7954   16.444   5.7281 5.457010 8.148445 
1 1 1  -13  -13   23 f   11.695   3.6220   10.178   4.8345   13.211   5.3947 -3.032493 7.243962 
1 1 1  -13  -13   24 o   12.939   3.8699   15.285   6.0978   10.593   4.7667 4.691453 7.739801 
1 1 1  -13  -13   25 o   14.329   3.9880   13.236   5.8386   15.421   5.4338 -2.185691 7.975924 
1 1 1  -13  -12    1 o  138.943   4.2058  120.842   5.8195  157.045   6.0737 -36.20285 8.411670 
1 1 1  -13  -12    2 o  111.014   3.0504  113.952   4.6742  108.076   3.9206 5.876022 6.100782 
1 1 1  -13  -12    3 o   40.615   1.5391  ?   ?    40.615   1.5391      ?      ? 
1 1 1  -13  -12    4 o   91.019   2.6116  ?   ?    91.019   2.6116      ?      ? 
1 1 1  -13  -12    5 o  172.353   5.1284  ?   ?   172.353   5.1284      ?      ? 
1 1 1  -13  -12    6 o  164.773   5.0744  ?   ?   164.773   5.0744      ?      ? 
1 1 1  -13  -12    7 o  127.476   4.2416  ?   ?   127.476   4.2416      ?      ? 
1 1 1  -13  -12    8 o  107.807   3.6304  ?   ?   107.807   3.6304      ?      ? 
1 1 1  -13  -12    9 o   50.901   1.4649   53.616   2.2193   48.185   1.9126 5.430645 2.929779 
1 1 1  -13  -12   10 o   43.568   1.2265   43.898   1.9802   43.237   1.4477 0.6619606 2.453003 
1 1 1  -13  -12   11 o   28.821   1.1457   31.433   1.7602   26.209   1.4671 5.223833 2.291408 
1 1 1  -13  -12   12 o   50.238   1.3965   49.087   2.3126   51.389   1.5662 -2.302578 2.793022 
1 1 1  -13  -12   13 o   95.613   3.3914  108.812   4.0360   82.414   5.4513 26.39777 6.782786 
1 1 1  -13  -12   14 o   50.810   1.6577   45.316   2.2328   56.303   2.4508 -10.98716 3.315395 
1 1 1  -13  -12   15 o   63.553   2.2819   66.606   2.7172   60.501   3.6668 6.105480 4.563871 
1 1 1  -13  -12   16 o   9.9083   2.7939   8.2111   3.4925   11.606   4.3618 -3.394391 5.587781 
1 1 1  -13  -12   17 o   32.506   1.8737   31.956   1.8914   33.057   3.2352 -1.100758 3.747499 
1 1 1  -13  -12   18 o   15.747   2.9633   17.455   3.4252   14.038   4.8366 3.416967 5.926659 
1 1 1  -13  -12   19 o   21.484   3.3919   23.945   4.3448   19.023   5.2100 4.921833 6.783870 
1 1 1  -13  -12   20 o   43.030   2.7506   40.539   3.4858   45.521   4.2557 -4.982544 5.501110 
1 1 1  -13  -12   21 o   38.217   2.9291   35.787   4.2074   40.647   4.0763 -4.859859 5.858184 
1 1 1  -13  -12   22 o   30.536   2.7030   33.142   3.7389   27.931   3.9045 5.210806 5.406021 
1 1 1  -13  -12   23 o   31.833   3.0926   33.532   4.4981   30.134   4.2454 3.398382 6.185205 
1 1 1  -13  -12   24 o   13.131   3.8556   14.815   5.9923   11.447   4.8534 3.368711 7.711190 
1 1 1  -13  -12   25 o   14.801   3.8803   12.452   5.3633   17.151   5.6091 -4.699025 7.760586 
1 1 1  -13  -11    1 o   51.951   1.6571   50.413   2.8016   53.489   1.7707 -3.076088 3.314282 
1 1 1  -13  -11    2 f  150.605   3.6638  153.713   6.0474  147.498   4.1381 6.215210 7.327671 
1 1 1  -13  -11    3 o   81.384   2.0362   74.470   3.3361   88.299   2.3357 -13.82883 4.072442 
1 1 1  -13  -11    4 o   60.750   1.9201  ?   ?    60.750   1.9201      ?      ? 
1 1 1  -13  -11    5 o   83.917   2.3802  ?   ?    83.917   2.3802      ?      ? 
1 1 1  -13  -11    6 o   93.403   2.8377  ?   ?    93.403   2.8377      ?      ? 
1 1 1  -13  -11    7 o   66.168   2.2412  ?   ?    66.168   2.2412      ?      ? 
1 1 1  -13  -11    8 o   45.300   1.4797  ?   ?    45.300   1.4797      ?      ? 
1 1 1  -13  -11    9 o  148.326   4.5067  ?   ?   148.326   4.5067      ?      ? 
1 1 1  -13  -11   10 o   83.006   2.0219   87.674   3.2622   78.337   2.3897 9.337067 4.043809 
1 1 1  -13  -11   11 o  117.309   3.0512  125.648   4.6075  108.970   4.0011 16.67776 6.102337 
1 1 1  -13  -11   12 o   98.605   2.7313   97.363   3.7685   99.846   3.9544 -2.482895 5.462516 
1 1 1  -13  -11   13 o  105.967   3.8891  117.121   4.3362   94.814   6.4575 22.30748 7.778289 
1 1 1  -13  -11   14 o  112.259   4.4730  122.173   4.8848  102.346   7.4947 19.82632 8.946061 
1 1 1  -13  -11   15 o   51.840   1.8199   48.690   2.2435   54.991   2.8661 -6.300846 3.639747 
1 1 1  -13  -11   16 o   39.179   1.7207   38.403   2.0320   39.955   2.7775 -1.552299 3.441411 
1 1 1  -13  -11   17 o   79.380   2.2270   76.088   3.2062   82.672   3.0917 -6.583588 4.454012 
1 1 1  -13  -11   18 o   46.340   1.9129   46.462   2.2332   46.217   3.1065 0.2442780 3.825894 
1 1 1  -13  -11   19 o   62.735   2.2643   60.403   2.8643   65.066   3.5077 -4.663475 4.528612 
1 1 1  -13  -11   20 o   55.333   2.3455   56.172   3.2867   54.494   3.3471 1.677998 4.690971 
1 1 1  -13  -11   21 o   32.479   2.5248   31.824   3.6819   33.134   3.4558 -1.310524 5.049647 
1 1 1  -13  -11   22 o   46.565   2.4498   43.063   3.4913   50.067   3.4377 -7.003098 4.899679 
1 1 1  -13  -11   23 o   38.093   2.8054   40.983   4.0218   35.203   3.9122 5.780399 5.610746 
1 1 1  -13  -11   24 o   14.582   3.9270   17.002   6.0942   12.162   4.9542 4.839687 7.853903 
1 1 1  -13  -11   25 o   31.967   3.0238   32.604   4.1339   31.329   4.4140 1.274872 6.047523 
1 1 1  -13  -11   26 o   13.202   4.0901   14.089   5.9622   12.316   5.6007 1.772479 8.180207 
1 1 1  -13  -10    1 o   73.878   2.1086   77.488   2.8809   70.268   3.0798 7.219666 4.217135 
1 1 1  -13  -10    2 o  114.059   3.4932  113.198   5.7720  114.920   3.9364 -1.722191 6.986486 
1 1 1  -13  -10    3 o   66.792   1.7697   60.346   2.8894   73.239   2.0443 -12.89320 3.539443 
1 1 1  -13  -10    4 o   37.165   1.3620  ?   ?    37.165   1.3620      ?      ? 
1 1 1  -13  -10    5 o  137.869   4.8154  ?   ?   137.869   4.8154      ?      ? 
1 1 1  -13  -10    6 o  118.042   3.2955  ?   ?   118.042   3.2955      ?      ? 
1 1 1  -13  -10    7 o   44.541   1.3674  ?   ?    44.541   1.3674      ?      ? 
1 1 1  -13  -10    8 f   12.744   1.2703  ?   ?    12.744   1.2703      ?      ? 
1 1 1  -13  -10    9 o   54.049   1.7292  ?   ?    54.049   1.7292      ?      ? 
1 1 1  -13  -10   10 o   93.142   3.3084  ?   ?    93.142   3.3084      ?      ? 
1 1 1  -13  -10   11 o   70.497   1.7757   79.024   2.6073   61.970   2.4112 17.05396 3.551323 
1 1 1  -13  -10   12 o   51.442   1.3048   54.685   2.0266   48.199   1.6440 6.486156 2.609532 
1 1 1  -13  -10   13 o   51.882   1.4919   50.484   2.1366   53.280   2.0829 -2.796078 2.983872 
1 1 1  -13  -10   14 o  121.006   3.4501  120.338   4.8304  121.675   4.9276 -1.337326 6.900296 
1 1 1  -13  -10   15 o   74.067   2.6121   78.071   3.0681   70.062   4.2283 8.009453 5.224158 
1 1 1  -13  -10   16 o   59.320   1.9548   59.613   2.5154   59.027   2.9930 0.5865822 3.909638 
1 1 1  -13  -10   17 o   70.127   2.3335   69.613   2.9608   70.640   3.6076 -1.026161 4.667010 
1 1 1  -13  -10   18 o   75.245   2.1966   69.068   3.1176   81.421   3.0951 -12.35354 4.393117 
1 1 1  -13  -10   19 o   55.552   2.1345   53.357   2.5705   57.747   3.4084 -4.390209 4.269061 
1 1 1  -13  -10   20 o   50.341   2.4296   47.884   3.7964   52.798   3.0331 -4.914207 4.859241 
1 1 1  -13  -10   21 o   41.294   2.4801   43.302   3.3229   39.287   3.6825 4.015766 4.960142 
1 1 1  -13  -10   22 o   34.782   2.7136   33.153   4.1228   36.412   3.5293 -3.258644 5.427113 
1 1 1  -13  -10   23 o   28.458   3.1421   31.105   4.1794   25.811   4.6929 5.293421 6.284154 
1 1 1  -13  -10   24 o   10.213   3.3271   11.204   5.1012   9.2210   4.2728 1.983353 6.654204 
1 1 1  -13  -10   25 o   35.280   2.6785   36.279   3.8275   34.280   3.7479 1.998547 5.356944 
1 1 1  -13  -10   26 o   26.118   3.6868   25.524   5.3468   26.711   5.0776 -1.186750 7.373596 
1 1 1  -13   -9    1 o   56.448   2.0616   64.045   3.0377   48.850   2.7881 15.19438 4.123260 
1 1 1  -13   -9    2 o  103.222   4.4612  135.350   6.0725   71.093   6.5372 64.25646 8.922443 
1 1 1  -13   -9    3 o   88.275   2.4551   80.465   4.1090   96.085   2.6881 -15.62029 4.910191 
1 1 1  -13   -9    4 o   76.501   2.0829   67.862   3.4733   85.139   2.3001 -17.27760 4.165831 
1 1 1  -13   -9    5 o  103.703   3.4147  ?   ?   103.703   3.4147      ?      ? 
1 1 1  -13   -9    6 o   26.279   1.2603  ?   ?    26.279   1.2603      ?      ? 
1 1 1  -13   -9    7 o   61.976   1.7176  ?   ?    61.976   1.7176      ?      ? 
1 1 1  -13   -9    8 o   6.1555   1.1746  ?   ?    6.1555   1.1746      ?      ? 
1 1 1  -13   -9    9 o   40.801   1.4635  ?   ?    40.801   1.4635      ?      ? 
1 1 1  -13   -9   10 o   71.522   1.9139  ?   ?    71.522   1.9139      ?      ? 
1 1 1  -13   -9   11 o  105.555   3.1870  ?   ?   105.555   3.1870      ?      ? 
1 1 1  -13   -9   12 o   19.408   0.9669  ?   ?    19.408   0.9669      ?      ? 
1 1 1  -13   -9   13 o   58.183   2.8257  ?   ?    58.183   2.8257      ?      ? 
1 1 1  -13   -9   14 o   95.187   2.4969   91.329   3.5798   99.046   3.4819 -7.717560 4.993845 
1 1 1  -13   -9   15 o   34.151   1.2372   32.271   1.7608   36.030   1.7385 -3.758987 2.474429 
1 1 1  -13   -9   16 o   44.261   1.5923   43.658   2.0899   44.863   2.4028 -1.204716 3.184531 
1 1 1  -13   -9   17 o   13.265   2.5932   13.450   3.3559   13.081   3.9544 0.3694019 5.186472 
1 1 1  -13   -9   18 o   48.180   1.8076   44.329   2.2665   52.031   2.8164 -7.702290 3.615138 
1 1 1  -13   -9   19 o   51.576   1.8701   53.422   2.2598   49.730   2.9802 3.692368 3.740116 
1 1 1  -13   -9   20 o   28.767   2.0743   27.473   2.2989   30.061   3.4533 -2.587576 4.148556 
1 1 1  -13   -9   21 o   19.475   3.4885   19.593   5.3772   19.358   4.4457 0.2344284 6.976998 
1 1 1  -13   -9   22 f   14.446   3.7162   15.380   5.6979   13.513   4.7723 1.867379 7.432400 
1 1 1  -13   -9   23 o   19.656   3.7400   22.985   5.7062   16.326   4.8362 6.658808 7.479933 
1 1 1  -13   -9   24 o   28.378   2.6293   29.089   3.7325   27.667   3.7042 1.422165 5.258555 
1 1 1  -13   -9   25 o   36.801   2.8717   34.010   4.6465   39.591   3.3758 -5.580437 5.743382 
1 1 1  -13   -9   26 o   18.311   4.2240   19.713   5.5707   16.909   6.3510 2.803274 8.447914 
1 1 1  -13   -9   27 o   17.967   4.3115   20.021   6.5703   15.912   5.5846 4.108907 8.623015 
1 1 1  -13   -8    1 o   59.608   2.7647  ?   ?    59.608   2.7647      ?      ? 
1 1 1  -13   -8    2 o   89.242   2.5039   91.403   3.6115   87.081   3.4691 4.322388 5.007739 
1 1 1  -13   -8    3 o  185.349   5.1976  186.808   7.5892  183.889   7.1038 2.918945 10.39520 
1 1 1  -13   -8    4 o  123.150   4.9383  117.699   7.0808  128.603   6.8853 -10.90401 9.876502 
1 1 1  -13   -8    5 o   63.215   3.1484  ?   ?    63.215   3.1484      ?      ? 
1 1 1  -13   -8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -8   13 o   72.485   1.8591  ?   ?    72.485   1.8591      ?      ? 
1 1 1  -13   -8   14 o   36.965   1.6787  ?   ?    36.965   1.6787      ?      ? 
1 1 1  -13   -8   15 o   36.156   1.2818   38.808   1.6644   33.503   1.9498 5.305450 2.563564 
1 1 1  -13   -8   16 o   70.646   2.1186   67.188   2.8995   74.105   3.0898 -6.917061 4.237198 
1 1 1  -13   -8   17 o   31.708   1.3404   33.211   1.8728   30.206   1.9180 3.004234 2.680711 
1 1 1  -13   -8   18 o   47.201   1.6644   48.423   2.1171   45.978   2.5687 2.444637 3.328726 
1 1 1  -13   -8   19 o   18.340   2.0126   18.545   2.7120   18.135   2.9745 0.4101448 4.025259 
1 1 1  -13   -8   20 o   12.069   2.6530   8.2610   3.5536   15.877   3.9403 -7.615582 5.306039 
1 1 1  -13   -8   21 o   20.914   3.6542   19.886   5.3267   21.942   5.0040 -2.055483 7.308424 
1 1 1  -13   -8   22 o   13.156   3.3525   10.474   4.8045   15.838   4.6770 -5.363713 6.705040 
1 1 1  -13   -8   23 o   12.513   3.5529   16.727   5.9613   8.2997   3.8672 8.427274 7.105767 
1 1 1  -13   -8   24 o   18.197   3.7386   19.060   5.6277   17.335   4.9232 1.724291 7.477221 
1 1 1  -13   -8   25 o   36.031   2.8281   35.142   4.4209   36.919   3.5284 -1.777214 5.656281 
1 1 1  -13   -8   26 o   13.226   3.7446   14.537   5.5510   11.914   5.0272 2.622938 7.489106 
1 1 1  -13   -8   27 o   15.347   3.9676   14.610   5.7008   16.084   5.5200 -1.473563 7.935290 
1 1 1  -13   -7    1 o  202.335   5.8430  214.659   8.6870  190.012   7.8167 24.64693 11.68605 
1 1 1  -13   -7    2 o  110.255   3.1115  115.282   4.4071  105.227   4.3934 10.05431 6.222908 
1 1 1  -13   -7    3 o  169.771   4.4956  179.045   6.2251  160.497   6.4877 18.54730 8.991201 
1 1 1  -13   -7    4 o  161.088   5.9901  161.088   5.9901  ?   ?       ?      ? 
1 1 1  -13   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -7   14 o   8.8509   1.6885  ?   ?    8.8509   1.6885      ?      ? 
1 1 1  -13   -7   15 o   29.741   1.7805  ?   ?    29.741   1.7805      ?      ? 
1 1 1  -13   -7   16 o   22.499   1.3631   21.416   2.0276   23.581   1.8224 -2.165409 2.726191 
1 1 1  -13   -7   17 o   16.488   1.9342   12.067   3.4169   20.909   1.8136 -8.841908 3.868343 
1 1 1  -13   -7   18 o   65.103   2.1139   62.217   2.6747   67.989   3.2742 -5.771648 4.227869 
1 1 1  -13   -7   19 o   69.257   2.2399   66.558   2.7881   71.956   3.5064 -5.397423 4.479826 
1 1 1  -13   -7   20 o   73.710   2.3717   73.298   3.0836   74.122   3.6045 -0.8239517 4.743455 
1 1 1  -13   -7   21 o   32.068   2.3316   32.075   3.6871   32.060   2.8551 0.1585388E-01 4.663295 
1 1 1  -13   -7   22 f   38.734   2.3989   40.110   3.5665   37.358   3.2091 2.751217 4.797795 
1 1 1  -13   -7   23 o   9.4963   2.9819   9.7116   4.3665   9.2811   4.0622 0.4305124 5.963837 
1 1 1  -13   -7   24 f   13.678   3.7690   14.727   5.7074   12.629   4.9240 2.098395 7.537923 
1 1 1  -13   -7   25 o   36.261   2.6920   35.081   4.0870   37.442   3.5049 -2.361393 5.384017 
1 1 1  -13   -7   26 o   22.917   3.4917   19.433   5.8173   26.400   3.8638 -6.967257 6.983497 
1 1 1  -13   -7   27 o   13.518   3.8329   16.348   6.0144   10.688   4.7531 5.660535 7.665807 
1 1 1  -13   -7   28 o   32.444   3.1724   30.835   5.1361   34.053   3.7252 -3.217825 6.344814 
1 1 1  -13   -6    1 o  181.754   5.6277  152.650   8.1260  210.857   7.7878 -58.20653 11.25531 
1 1 1  -13   -6    2 o  209.712   6.4130  212.350   9.6532  207.074   8.4453 5.276505 12.82604 
1 1 1  -13   -6    3 o  123.203   3.9592  114.556   5.4328  131.850   5.7607 -17.29409 7.918351 
1 1 1  -13   -6    4 f   81.673   2.6747   68.621   3.8637   94.725   3.6999 -26.10368 5.349475 
1 1 1  -13   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -6   14 o   48.480   1.9571  ?   ?    48.480   1.9571      ?      ? 
1 1 1  -13   -6   15 o   60.256   2.4359  ?   ?    60.256   2.4359      ?      ? 
1 1 1  -13   -6   16 o   37.764   1.3222   38.000   1.7166   37.528   2.0115 0.4720802 2.644439 
1 1 1  -13   -6   17 o   45.954   1.5211   51.105   1.9558   40.804   2.3301 10.30054 3.042136 
1 1 1  -13   -6   18 o   52.696   1.7857   54.915   2.3706   50.477   2.6713 4.437962 3.571476 
1 1 1  -13   -6   19 o   59.213   2.0748   61.747   2.6390   56.680   3.2024 5.067268 4.149674 
1 1 1  -13   -6   20 o   67.553   2.2596   68.361   2.8346   66.746   3.5198 1.614876 4.519293 
1 1 1  -13   -6   21 o   52.274   1.8693   50.102   2.3557   54.445   2.9032 -4.343288 3.738669 
1 1 1  -13   -6   22 o   38.652   2.5062   37.154   3.6189   40.149   3.4683 -2.995251 5.012495 
1 1 1  -13   -6   23 o   57.266   2.3641   56.170   3.4330   58.362   3.2512 -2.191803 4.728169 
1 1 1  -13   -6   24 o   78.046   3.3208   80.742   5.0858   75.351   4.2714 5.391052 6.641602 
1 1 1  -13   -6   25 o   21.285   4.1922   24.872   5.6196   17.699   6.2225 7.173286 8.384479 
1 1 1  -13   -6   26 o   12.098   3.8905   11.846   5.4537   12.349   5.5498 -0.5029278 7.780940 
1 1 1  -13   -6   27 o   19.920   4.7430   19.021   6.7903   20.818   6.6239 -1.797092 9.486052 
1 1 1  -13   -6   28 o   18.017   4.1477   17.052   6.3514   18.982   5.3360 -1.930426 8.295367 
1 1 1  -13   -5    1 o  175.122   5.4670  167.039   7.2201  183.205   8.2110 -16.16568 10.93391 
1 1 1  -13   -5    2 o  122.941   3.9190  118.133   5.2464  127.748   5.8232 -9.614304 7.837981 
1 1 1  -13   -5    3 o   72.748   2.2157   71.694   3.0634   73.801   3.2019 -2.107216 4.431338 
1 1 1  -13   -5    4 o   62.529   2.1386   59.184   3.0177   65.874   3.0312 -6.690552 4.277188 
1 1 1  -13   -5    5 o  124.914   4.5500  124.914   4.5500  ?   ?       ?      ? 
1 1 1  -13   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -5   15 o   59.377   2.9005  ?   ?    59.377   2.9005      ?      ? 
1 1 1  -13   -5   16 o   50.504   1.5032   48.757   2.1591   52.250   2.0922 -3.492634 3.006497 
1 1 1  -13   -5   17 o   46.568   1.5914   46.036   2.1201   47.100   2.3739 -1.063190 3.182755 
1 1 1  -13   -5   18 o   64.109   2.0074   63.577   2.6575   64.641   3.0093 -1.064476 4.014723 
1 1 1  -13   -5   19 o   30.454   1.4822   30.629   2.1081   30.279   2.0842 0.3500996 2.964463 
1 1 1  -13   -5   20 o   23.020   1.7285   20.545   2.4723   25.495   2.4164 -4.949259 3.457100 
1 1 1  -13   -5   21 f   21.388   1.9607   21.453   3.1088   21.323   2.3900 0.1294804 3.921327 
1 1 1  -13   -5   22 o   50.445   2.4860   51.490   4.1835   49.399   2.6869 2.091488 4.972028 
1 1 1  -13   -5   23 o   33.986   2.3380   35.902   3.8160   32.071   2.7026 3.830448 4.676082 
1 1 1  -13   -5   24 o   32.373   2.6572   35.267   4.4012   29.479   2.9787 5.788363 5.314438 
1 1 1  -13   -5   25 o   52.557   2.8919   49.901   4.9018   55.213   3.0698 -5.312241 5.783721 
1 1 1  -13   -5   26 o   12.069   3.4929   12.269   5.1536   11.869   4.7163 0.4004965 6.985881 
1 1 1  -13   -5   27 o   18.111   3.8536   16.649   5.7624   19.573   5.1181 -2.923639 7.707197 
1 1 1  -13   -5   28 f   14.186   4.0178   15.792   6.3418   12.581   4.9348 3.211702 8.035556 
1 1 1  -13   -4    1 o  269.912   9.8512  244.234   14.756  295.590   13.056 -51.35612 19.70245 
1 1 1  -13   -4    2 o   71.302   2.5183   70.560   3.3361   72.043   3.7734 -1.483147 5.036697 
1 1 1  -13   -4    3 o   75.506   2.5733   69.138   3.3608   81.874   3.8978 -12.73654 5.146651 
1 1 1  -13   -4    4 o   64.333   1.9128   66.644   2.4130   62.022   2.9686 4.622025 3.825601 
1 1 1  -13   -4    5 o  107.873   3.4631   97.744   4.9013  118.002   4.8938 -20.25820 6.926154 
1 1 1  -13   -4    6 o   77.911   2.1395   77.911   2.1395  ?   ?       ?      ? 
1 1 1  -13   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -4   15 o   73.337   2.0878   80.970   2.8041   65.705   3.0940 15.26571 4.175639 
1 1 1  -13   -4   16 o   45.590   1.3190   49.252   1.3403   41.928   2.2722 7.324295 2.638050 
1 1 1  -13   -4   17 o   16.100   1.5499   18.113   2.1882   14.086   2.1955 4.026993 3.099736 
1 1 1  -13   -4   18 o   43.170   1.3824   41.486   1.9502   44.853   1.9597 -3.366405 2.764741 
1 1 1  -13   -4   19 o   65.901   2.1067   64.956   2.7419   66.847   3.1993 -1.891525 4.213440 
1 1 1  -13   -4   20 o   24.808   1.5670   20.903   2.3735   28.713   2.0464 -7.810329 3.133949 
1 1 1  -13   -4   21 o   23.929   1.6812   23.398   2.2583   24.460   2.4912 -1.062551 3.362458 
1 1 1  -13   -4   22 o   36.021   2.3178   39.249   3.6937   32.793   2.8010 6.455315 4.635627 
1 1 1  -13   -4   23 o   23.762   3.4604   23.678   5.3612   23.846   4.3765 -0.1673107 6.920754 
1 1 1  -13   -4   24 o   61.751   2.9025   60.886   4.4736   62.617   3.6994 -1.731285 5.805070 
1 1 1  -13   -4   25 o   42.754   2.6409   44.590   4.4046   40.919   2.9148 3.670944 5.281769 
1 1 1  -13   -4   26 o   34.815   2.5581   34.427   4.1902   35.202   2.9355 -0.7747498 5.116157 
1 1 1  -13   -4   27 f   14.112   3.8275   14.777   6.0040   13.447   4.7488 1.329733 7.655042 
1 1 1  -13   -4   28 o   15.351   3.7794   19.715   6.0973   10.987   4.4675 8.727354 7.558834 
1 1 1  -13   -4   29 o   27.593   3.3928   26.195   5.8163   28.991   3.4951 -2.795614 6.785652 
1 1 1  -13   -3    1 f   40.645   1.8869   38.730   2.8222   42.560   2.5054 -3.829689 3.773884 
1 1 1  -13   -3    2 o  233.268   7.7941  227.421   8.9340  239.116   12.774 -11.69580 15.58820 
1 1 1  -13   -3    3 o  268.209   13.371  ?   ?   268.209   13.371      ?      ? 
1 1 1  -13   -3    4 o  126.217   3.9955  117.721   5.5307  134.712   5.7676 -16.99076 7.990914 
1 1 1  -13   -3    5 o   69.020   2.1983   62.825   3.1006   75.216   3.1170 -12.39137 4.396533 
1 1 1  -13   -3    6 o  140.432   4.0944  132.177   5.7441  148.687   5.8361 -16.50935 8.188708 
1 1 1  -13   -3    7 o   51.474   1.3749   45.402   1.7160   57.546   2.1486 -12.14400 2.749708 
1 1 1  -13   -3    8 o  107.347   3.1112  107.347   3.1112  ?   ?       ?      ? 
1 1 1  -13   -3    9 o   44.932   1.1820   44.932   1.1820  ?   ?       ?      ? 
1 1 1  -13   -3   10 o   6.8798   1.4432   6.8798   1.4432  ?   ?       ?      ? 
1 1 1  -13   -3   11 o   63.559   2.3893   63.559   2.3893  ?   ?       ?      ? 
1 1 1  -13   -3   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -13   -3   13 o   79.866   2.9823   79.866   2.9823  ?   ?       ?      ? 
1 1 1  -13   -3   14 o  107.739   4.1428  107.739   4.1428  ?   ?       ?      ? 
1 1 1  -13   -3   15 o   45.841   1.3697   45.841   1.3697  ?   ?       ?      ? 
1 1 1  -13   -3   16 o   45.860   1.5020   48.846   1.9045   42.874   2.3230 5.971237 3.003927 
1 1 1  -13   -3   17 o   67.243   2.1467   72.865   2.7113   61.620   3.3290 11.24469 4.293363 
1 1 1  -13   -3   18 o   60.130   3.5059   47.423   5.5803   72.837   4.2457 -25.41395 7.011819 
1 1 1  -13   -3   19 o   93.839   3.3321   94.454   4.2315   93.224   5.1483 1.229568 6.664103 
1 1 1  -13   -3   20 f   31.810   1.4644   30.289   2.0454   33.330   2.0963 -3.041340 2.928842 
1 1 1  -13   -3   21 o   20.582   1.9107   21.049   2.5936   20.116   2.8066 0.9332867 3.821478 
1 1 1  -13   -3   22 o   33.010   2.0721   33.308   3.0737   32.712   2.7796 0.5959969 4.144150 
1 1 1  -13   -3   23 o   24.565   2.4115   18.217   4.0164   30.914   2.6701 -12.69729 4.822914 
1 1 1  -13   -3   24 o   36.446   2.1350   30.727   3.3361   42.164   2.6651 -11.43678 4.269919 
1 1 1  -13   -3   25 o   52.360   2.6695   49.821   4.2923   54.899   3.1750 -5.078133 5.338943 
1 1 1  -13   -3   26 o   24.300   2.8851   24.020   4.5683   24.580   3.5252 -0.5595093 5.770282 
1 1 1  -13   -3   27 o   22.870   2.8100   25.861   4.0344   19.879   3.9127 5.982561 5.620095 
1 1 1  -13   -3   28 o   18.849   3.9009   17.082   6.7729   20.615   3.8725 -3.533440 7.801812 
1 1 1  -13   -3   29 o   36.674   3.8901   36.953   7.0431   36.396   3.3056 0.5576134 7.780219 
1 1 1  -13   -2    1 o  251.438   7.3802  258.241   9.2870  244.634   11.473 13.60741 14.76041 
1 1 1  -13   -2    2 o  136.222   4.3838  134.820   5.5086  137.624   6.8210 -2.804001 8.767602 
1 1 1  -13   -2    3 o  162.817   5.2718  160.861   6.2996  164.773   8.4548 -3.911987 10.54368 
1 1 1  -13   -2    4 f  126.005   3.9617  121.042   5.3751  130.968   5.8214 -9.925858 7.923427 
1 1 1  -13   -2    5 o  151.964   4.9056  145.306   6.9095  158.622   6.9655 -13.31599 9.811153 
1 1 1  -13   -2    6 o  109.223   3.5893  108.547   4.3684  109.900   5.6964 -1.353554 7.178584 
1 1 1  -13   -2    7 o   90.643   2.3072   86.110   2.7873   95.175   3.6776 -9.064682 4.614491 
1 1 1  -13   -2    8 f  303.730   13.853  303.730   13.853  ?   ?       ?      ? 
1 1 1  -13   -2    9 o  120.532   4.7006  120.532   4.7006  ?   ?       ?      ? 
1 1 1  -13   -2   10 o   48.602   1.8610   48.602   1.8610  ?   ?       ?      ? 
1 1 1  -13   -2   11 o   74.018   2.8190   74.018   2.8190  ?   ?       ?      ? 
1 1 1  -13   -2   12 o   86.260   2.5194   86.260   2.5194  ?   ?       ?      ? 
1 1 1  -13   -2   13 o   56.922   1.9116   56.922   1.9116  ?   ?       ?      ? 
1 1 1  -13   -2   14 o  133.151   3.9156  133.151   3.9156  ?   ?       ?      ? 
1 1 1  -13   -2   15 o   60.865   2.2290   60.865   2.2290  ?   ?       ?      ? 
1 1 1  -13   -2   16 o  153.754   3.8685  149.558   4.4491  157.950   6.3299 -8.392639 7.737068 
1 1 1  -13   -2   17 o   9.3637   2.0114   9.4722   2.8490   9.2551   2.8401 0.2171392 4.022771 
1 1 1  -13   -2   18 o   22.005   1.2923   21.393   1.7692   22.616   1.8841 -1.223236 2.584524 
1 1 1  -13   -2   19 o   91.133   2.7670   94.545   3.0493   87.721   4.6181 6.824127 5.533959 
1 1 1  -13   -2   20 o   27.417   1.3935   28.379   1.6552   26.455   2.2423 1.923504 2.786981 
1 1 1  -13   -2   21 o   27.404   1.9845   29.080   3.0462   25.727   2.5444 3.352924 3.969010 
1 1 1  -13   -2   22 o   14.747   2.8643   14.882   4.3311   14.612   3.7496 0.2699747 5.728632 
1 1 1  -13   -2   23 o   43.106   1.8740   42.611   2.8238   43.600   2.4645 -0.9895134 3.748041 
1 1 1  -13   -2   24 o   78.424   2.9728   75.820   4.4706   81.028   3.9197 -5.207825 5.945627 
1 1 1  -13   -2   25 o   39.640   2.9995   23.776   5.2123   55.504   2.9700 -31.72766 5.999078 
1 1 1  -13   -2   26 o   27.443   2.6092   29.012   4.2287   25.874   3.0576 3.137909 5.218327 
1 1 1  -13   -2   27 o   12.946   3.2885   14.636   5.0416   11.257   4.2236 3.379089 6.576935 
1 1 1  -13   -2   28 f   17.746   3.2144   16.907   5.0300   18.585   4.0036 -1.677477 6.428823 
1 1 1  -13   -2   29 o   43.238   2.4864   41.397   3.7938   45.080   3.2150 -3.682289 4.972784 
1 1 1  -13   -1    1 o   98.650   3.1823  101.691   3.9551   95.609   4.9865 6.082741 6.364544 
1 1 1  -13   -1    2 o  176.652   5.2167  181.899   6.9008  171.406   7.8253 10.49298 10.43338 
1 1 1  -13   -1    3 o  190.319   7.0558  183.370   9.7179  197.267   10.232 -13.89648 14.11162 
1 1 1  -13   -1    4 o   89.843   2.8191   88.471   3.6810   91.215   4.2708 -2.744507 5.638206 
1 1 1  -13   -1    5 o  105.785   3.5412  107.252   4.7592  104.319   5.2450 2.933739 7.082374 
1 1 1  -13   -1    6 o   54.860   1.9454   55.745   2.5439   53.974   2.9440 1.771534 3.890806 
1 1 1  -13   -1    7 f  114.797   2.8521  110.620   3.2921  118.974   4.6584 -8.353981 5.704235 
1 1 1  -13   -1    8 o  195.530   5.5832  189.108   6.6113  201.952   8.9990 -12.84399 11.16649 
1 1 1  -13   -1    9 o  229.461   6.5266  229.461   6.5266  ?   ?       ?      ? 
1 1 1  -13   -1   10 o   58.064   1.9107   58.064   1.9107  ?   ?       ?      ? 
1 1 1  -13   -1   11 o   73.605   2.5181   73.605   2.5181  ?   ?       ?      ? 
1 1 1  -13   -1   12 o   40.287   1.4853   40.287   1.4853  ?   ?       ?      ? 
1 1 1  -13   -1   13 o   43.953   2.0379   43.953   2.0379  ?   ?       ?      ? 
1 1 1  -13   -1   14 f   20.569   1.6455   20.569   1.6455  ?   ?       ?      ? 
1 1 1  -13   -1   15 o   81.369   2.9440   81.369   2.9440  ?   ?       ?      ? 
1 1 1  -13   -1   16 o  173.396   5.3808  173.396   5.3808  ?   ?       ?      ? 
1 1 1  -13   -1   17 o   65.660   1.7944   66.602   1.9897   64.718   2.9867 1.884712 3.588750 
1 1 1  -13   -1   18 o   98.658   2.8992  102.405   3.9255   94.910   4.2676 7.495209 5.798444 
1 1 1  -13   -1   19 o   51.748   1.7130   58.152   2.3032   45.344   2.5363 12.80804 3.425998 
1 1 1  -13   -1   20 o   9.5952   2.2796   10.225   3.1976   8.9657   3.2499 1.259054 4.559269 
1 1 1  -13   -1   21 o   9.4615   2.3496   11.217   3.4244   7.7058   3.2180 3.511430 4.699149 
1 1 1  -13   -1   22 o   45.377   1.5221   42.911   1.7950   47.844   2.4586 -4.932911 3.044194 
1 1 1  -13   -1   23 o   37.405   2.1661   34.632   3.0021   40.178   3.1234 -5.545700 4.332222 
1 1 1  -13   -1   24 o   43.240   2.0399   44.362   3.0345   42.117   2.7270 2.244358 4.079763 
1 1 1  -13   -1   25 o   34.842   2.9981   34.637   5.4432   35.048   2.5152 -0.4109039 5.996214 
1 1 1  -13   -1   26 o   23.431   2.8302   19.008   5.0038   27.855   2.6461 -8.847008 5.660375 
1 1 1  -13   -1   27 o   25.228   3.0485   25.236   5.2983   25.219   3.0167 0.1711845E-01 6.096942 
1 1 1  -13   -1   28 o   17.672   3.3286   16.593   4.9861   18.752   4.4109 -2.159155 6.657120 
1 1 1  -13   -1   29 o   11.283   3.0917   8.1602   3.8655   14.405   4.8261 -6.245216 6.183334 
1 1 1  -13    0    1 o   53.061   2.1799   52.814   3.0340   53.308   3.1309 -0.4935341 4.359761 
1 1 1  -13    0    2 o   31.013   1.8827   28.210   2.6522   33.816   2.6728 -5.606155 3.765359 
1 1 1  -13    0    3 o  122.948   4.1450  121.647   5.1620  124.249   6.4867 -2.601738 8.289923 
1 1 1  -13    0    4 o   76.086   2.3593   75.559   3.3167   76.612   3.3564 -1.052490 4.718647 
1 1 1  -13    0    5 o   65.935   2.3197   65.309   2.9662   66.561   3.5673 -1.252419 4.639392 
1 1 1  -13    0    6 o   75.728   2.8010   74.011   3.6804   77.444   4.2235 -3.433372 5.602027 
1 1 1  -13    0    7 o  154.941   4.4474  152.113   4.7602  157.770   7.5138 -5.656723 8.894728 
1 1 1  -13    0    8 o   67.539   1.7738   66.207   2.1729   68.870   2.8043 -2.662796 3.547634 
1 1 1  -13    0    9 o   19.682   1.4663   19.268   1.5131   20.096   2.5122 -0.8279381 2.932654 
1 1 1  -13    0   10 o   80.554   2.9009   80.554   2.9009  ?   ?       ?      ? 
1 1 1  -13    0   11 o   50.286   1.6211   50.286   1.6211  ?   ?       ?      ? 
1 1 1  -13    0   12 o   68.810   2.1170   68.810   2.1170  ?   ?       ?      ? 
1 1 1  -13    0   13 f   83.658   2.9048   83.658   2.9048  ?   ?       ?      ? 
1 1 1  -13    0   14 o   39.742   1.4397   39.742   1.4397  ?   ?       ?      ? 
1 1 1  -13    0   15 o   54.096   3.2343   54.096   3.2343  ?   ?       ?      ? 
1 1 1  -13    0   16 o   99.158   3.0332   99.158   3.0332  ?   ?       ?      ? 
1 1 1  -13    0   17 o   70.715   2.2596   71.709   3.0805   69.721   3.3065 1.988029 4.519130 
1 1 1  -13    0   18 o   82.409   2.3793   80.748   3.4505   84.069   3.2770 -3.320595 4.758621 
1 1 1  -13    0   19 o   85.705   2.4482   91.472   2.7030   79.937   4.0827 11.53500 4.896409 
1 1 1  -13    0   20 o   12.130   2.3024   13.108   3.0647   11.153   3.4367 1.954861 4.604713 
1 1 1  -13    0   21 o   25.286   1.4947   27.154   1.5663   23.417   2.5461 3.736912 2.989318 
1 1 1  -13    0   22 o   18.930   1.8597   18.614   2.2286   19.245   2.9777 -0.6306210 3.719342 
1 1 1  -13    0   23 o   67.564   2.4597   74.550   3.5905   60.577   3.3628 13.97311 4.919379 
1 1 1  -13    0   24 o   39.946   2.0023   39.386   3.0024   40.505   2.6501 -1.119808 4.004665 
1 1 1  -13    0   25 o   46.693   2.3838   45.047   3.3684   48.339   3.3740 -3.292324 4.767613 
1 1 1  -13    0   26 o   30.521   2.5355   28.749   4.2114   32.292   2.8247 -3.543236 5.070982 
1 1 1  -13    0   27 o   18.568   4.4256   22.682   7.6040   14.454   4.5302 8.228279 8.851185 
1 1 1  -13    0   28 o   15.534   3.4511   12.319   5.2470   18.750   4.4843 -6.431241 6.902177 
1 1 1  -13    0   29 o   15.648   4.0138   13.618   5.5266   17.679   5.8222 -4.061110 8.027577 
1 1 1  -13    1    1 o   69.614   2.0401   70.837   2.9122   68.391   2.8577 2.445206 4.080163 
1 1 1  -13    1    2 o   50.693   2.0274   51.094   2.8521   50.292   2.8821 0.8024330 4.054773 
1 1 1  -13    1    3 o  100.933   3.3273  100.967   3.9113  100.899   5.3838 0.6778717E-01 6.654647 
1 1 1  -13    1    4 o   63.604   2.2690   61.913   2.9596   65.295   3.4401 -3.382294 4.538026 
1 1 1  -13    1    5 o  162.173   5.3800  161.309   6.8853  163.037   8.2686 -1.728012 10.76000 
1 1 1  -13    1    6 o  144.840   5.2720  144.854   6.7785  144.827   8.0763 0.2644348E-01 10.54396 
1 1 1  -13    1    7 f  180.830   5.7986  181.577   8.5220  180.082   7.8659 1.494751 11.59724 
1 1 1  -13    1    8 o   91.493   2.4934   87.049   2.8131   95.937   4.1177 -8.888351 4.986894 
1 1 1  -13    1    9 o   43.211   1.4296   44.987   1.4535   41.436   2.4621 3.551373 2.859105 
1 1 1  -13    1   10 o   35.479   1.5449   35.479   1.5449  ?   ?       ?      ? 
1 1 1  -13    1   11 o  194.756   5.8208  194.756   5.8208  ?   ?       ?      ? 
1 1 1  -13    1   12 o   61.629   2.0572   61.629   2.0572  ?   ?       ?      ? 
1 1 1  -13    1   13 o  101.864   3.3924  101.864   3.3924  ?   ?       ?      ? 
1 1 1  -13    1   14 o   91.302   3.3871   91.302   3.3871  ?   ?       ?      ? 
1 1 1  -13    1   15 o  102.032   3.6490  102.032   3.6490  ?   ?       ?      ? 
1 1 1  -13    1   16 o  103.639   4.5373  103.639   4.5373  ?   ?       ?      ? 
1 1 1  -13    1   17 o   96.702   3.5164   96.702   3.5164  ?   ?       ?      ? 
1 1 1  -13    1   18 o   60.217   1.8457   59.109   2.7526   61.325   2.4597 -2.216034 3.691449 
1 1 1  -13    1   19 o  108.027   3.5473  116.007   4.9090  100.047   5.1220 15.95978 7.094600 
1 1 1  -13    1   20 o   72.421   1.8696   69.044   2.2747   75.797   2.9678 -6.753456 3.739287 
1 1 1  -13    1   21 o   35.643   1.4526   36.059   1.7607   35.228   2.3109 0.8309059 2.905249 
1 1 1  -13    1   22 o   31.492   1.5668   32.413   1.8554   30.571   2.5252 1.841427 3.133556 
1 1 1  -13    1   23 o   59.617   2.6783   59.589   4.5942   59.646   2.7545 -0.5748749E-01 5.356700 
1 1 1  -13    1   24 o   32.109   1.9696   31.809   2.9530   32.409   2.6070 -0.6006088 3.939174 
1 1 1  -13    1   25 o   58.330   2.8888   59.305   5.0507   57.355   2.8055 1.950123 5.777588 
1 1 1  -13    1   26 o   10.648   3.0612   10.275   4.4139   11.022   4.2429 -0.7471418 6.122471 
1 1 1  -13    1   27 o   16.638   3.2903   15.397   4.9203   17.878   4.3698 -2.480266 6.580595 
1 1 1  -13    1   28 o   13.933   3.7573   15.551   5.9529   12.316   4.5860 3.234886 7.514561 
1 1 1  -13    1   29 o   30.047   3.7863   20.267   6.3111   39.827   4.1851 -19.56017 7.572637 
1 1 1  -13    2    1 o   54.987   1.7662   55.498   2.4637   54.476   2.5313 1.021851 3.532357 
1 1 1  -13    2    2 o   76.628   2.6661   78.672   3.5539   74.585   3.9752 4.087456 5.332185 
1 1 1  -13    2    3 o   20.566   2.5117   20.735   2.8952   20.397   4.1052 0.3382301 5.023392 
1 1 1  -13    2    4 o   82.643   2.6272   81.388   3.7395   83.898   3.6912 -2.509865 5.254403 
1 1 1  -13    2    5 o   42.824   1.7463   42.736   2.4586   42.912   2.4805 -0.1756516 3.492533 
1 1 1  -13    2    6 o   21.430   2.7096   24.415   2.8517   18.444   4.6083 5.971319 5.419247 
1 1 1  -13    2    7 o  111.221   3.6508  111.753   5.2333  110.690   5.0918 1.063110 7.301605 
1 1 1  -13    2    8 o  136.201   3.9558  129.594   4.3543  142.808   6.6056 -13.21381 7.911598 
1 1 1  -13    2    9 o  146.907   4.1042  145.957   4.1620  147.858   7.0749 -1.900757 8.208306 
1 1 1  -13    2   10 o   14.544   2.1771   13.115   2.1449   15.973   3.7893 -2.858338 4.354247 
1 1 1  -13    2   11 o   72.497   2.3240   72.497   2.3240  ?   ?       ?      ? 
1 1 1  -13    2   12 f   83.515   2.4507   83.515   2.4507  ?   ?       ?      ? 
1 1 1  -13    2   13 o   72.976   2.3829   72.976   2.3829  ?   ?       ?      ? 
1 1 1  -13    2   14 o  143.971   4.3595  143.971   4.3595  ?   ?       ?      ? 
1 1 1  -13    2   15 o   81.094   3.2026   81.094   3.2026  ?   ?       ?      ? 
1 1 1  -13    2   16 o   77.838   3.3599   77.838   3.3599  ?   ?       ?      ? 
1 1 1  -13    2   17 o   36.633   1.6801   36.633   1.6801  ?   ?       ?      ? 
1 1 1  -13    2   18 o   18.297   2.2968   18.297   2.2968  ?   ?       ?      ? 
1 1 1  -13    2   19 o   52.546   1.6345   53.203   2.3610   51.889   2.2609 1.314102 3.268952 
1 1 1  -13    2   20 o   74.252   2.3456   76.295   3.2641   72.209   3.3693 4.085838 4.691132 
1 1 1  -13    2   21 o   29.753   1.7583   29.265   2.4947   30.242   2.4784 -0.9771595 3.516551 
1 1 1  -13    2   22 o   31.356   1.5073   31.010   2.0167   31.702   2.2408 -0.6917915 3.014653 
1 1 1  -13    2   23 o   25.960   1.6774   26.872   2.2648   25.047   2.4749 1.824694 3.354751 
1 1 1  -13    2   24 o   22.446   2.7499   14.914   4.8663   29.978   2.5626 -15.06439 5.499751 
1 1 1  -13    2   25 o   51.275   1.9285   50.990   2.7068   51.560   2.7477 -0.5699730 3.857050 
1 1 1  -13    2   26 o   11.715   3.0969   11.119   4.6571   12.310   4.0834 -1.191056 6.193714 
1 1 1  -13    2   27 o   19.774   3.0877   16.182   5.0945   23.366   3.4900 -7.184738 6.175321 
1 1 1  -13    2   28 o   41.400   2.6915   44.263   3.9123   38.537   3.6974 5.726082 5.383018 
1 1 1  -13    2   29 o   29.741   2.6173   29.722   4.0171   29.760   3.3562 -0.3811646E-01 5.234594 
1 1 1  -13    3    1 o  128.694   4.0609  131.462   5.3940  125.926   6.0719 5.536659 8.121799 
1 1 1  -13    3    2 o  104.146   3.8153  102.119   4.2564  106.173   6.3332 -4.054413 7.630556 
1 1 1  -13    3    3 o   33.566   2.0524   34.108   2.9007   33.025   2.9043 1.083023 4.104709 
1 1 1  -13    3    4 o  129.580   4.1082  129.665   4.8643  129.495   6.6219 0.1698761 8.216496 
1 1 1  -13    3    5 o  200.465   7.4727  204.196   9.4767  196.734   11.557 7.461334 14.94543 
1 1 1  -13    3    6 o  133.290   4.7624  133.534   5.7365  133.045   7.6035 0.4886017 9.524744 
1 1 1  -13    3    7 o   38.980   1.7336   39.322   2.4570   38.638   2.4465 0.6841660 3.467247 
1 1 1  -13    3    8 o   41.089   1.3653   40.989   1.5960   41.189   2.2157 -0.2001648 2.730661 
1 1 1  -13    3    9 o  114.587   3.2832  114.369   3.3914  114.804   5.6229 -0.4355774 6.566463 
1 1 1  -13    3   10 o  126.432   3.6688  122.159   4.2361  130.705   5.9913 -8.545372 7.337608 
1 1 1  -13    3   11 o   98.808   2.9584   98.808   2.9584  ?   ?       ?      ? 
1 1 1  -13    3   12 o   44.027   1.8216   44.027   1.8216  ?   ?       ?      ? 
1 1 1  -13    3   13 o   68.837   2.2525   68.837   2.2525  ?   ?       ?      ? 
1 1 1  -13    3   14 o   37.406   1.6843   37.406   1.6843  ?   ?       ?      ? 
1 1 1  -13    3   15 o  159.492   4.9251  159.492   4.9251  ?   ?       ?      ? 
1 1 1  -13    3   16 o   21.813   2.0965   21.813   2.0965  ?   ?       ?      ? 
1 1 1  -13    3   17 o   85.194   3.6920   85.194   3.6920  ?   ?       ?      ? 
1 1 1  -13    3   18 o   45.893   2.4454   45.893   2.4454  ?   ?       ?      ? 
1 1 1  -13    3   19 o   39.508   1.8579   39.508   1.8579  ?   ?       ?      ? 
1 1 1  -13    3   20 o   62.055   1.7996   62.486   2.4790   61.625   2.6094 0.8609047 3.599235 
1 1 1  -13    3   21 o   15.404   2.4668   18.471   2.7386   12.337   4.1037 6.133151 4.933544 
1 1 1  -13    3   22 o   55.371   1.7074   55.064   2.3537   55.678   2.4741 -0.6134987 3.414830 
1 1 1  -13    3   23 o   30.944   1.5548   29.999   1.9708   31.888   2.4053 -1.888983 3.109623 
1 1 1  -13    3   24 o   68.236   3.0887   66.812   5.3501   69.659   3.0882 -2.847443 6.177436 
1 1 1  -13    3   25 o   84.083   3.1673   82.139   3.8084   86.026   5.0619 -3.886986 6.334546 
1 1 1  -13    3   26 o   11.135   3.1542   12.340   4.8837   9.9291   3.9932 2.411328 6.308376 
1 1 1  -13    3   27 o   32.840   2.1018   33.475   3.2048   32.205   2.7202 1.269855 4.203650 
1 1 1  -13    3   28 o   12.940   3.4261   13.457   5.1103   12.423   4.5648 1.034033 6.852227 
1 1 1  -13    3   29 o   13.112   3.4981   14.061   5.3525   12.163   4.5052 1.897250 6.996129 
1 1 1  -13    4    1 o  131.706   4.1214  132.357   5.3599  131.053   6.2622 1.303986 8.242770 
1 1 1  -13    4    2 o   59.569   2.3560   59.546   3.0219   59.591   3.6153 -0.4473114E-01 4.711957 
1 1 1  -13    4    3 o  126.092   4.3953  129.186   7.2302  122.997   5.0000 6.188965 8.790610 
1 1 1  -13    4    4 o   83.454   3.2121   81.678   3.5745   85.230   5.3378 -3.552460 6.424157 
1 1 1  -13    4    5 o   78.374   3.1365   77.409   4.2810   79.340   4.5851 -1.930565 6.272941 
1 1 1  -13    4    6 o   57.008   2.2652   58.066   3.0522   55.950   3.3480 2.116096 4.530477 
1 1 1  -13    4    7 f   59.319   2.1408   58.702   3.0234   59.935   3.0316 -1.232834 4.281540 
1 1 1  -13    4    8 o   48.530   1.5249   47.133   1.6829   49.927   2.5434 -2.793182 3.049718 
1 1 1  -13    4    9 o   49.203   1.5439   46.518   1.7446   51.889   2.5477 -5.371571 3.087770 
1 1 1  -13    4   10 o   13.548   2.4566   14.217   2.6343   12.878   4.1472 1.338728 4.913180 
1 1 1  -13    4   11 o   89.997   2.5597   88.254   2.6618   91.741   4.3729 -3.486526 5.119312 
1 1 1  -13    4   12 o   57.630   1.8889   57.630   1.8889  ?   ?       ?      ? 
1 1 1  -13    4   13 o  102.851   3.2714  102.851   3.2714  ?   ?       ?      ? 
1 1 1  -13    4   14 o  103.520   3.4689  103.520   3.4689  ?   ?       ?      ? 
1 1 1  -13    4   15 o   14.460   2.9988   14.460   2.9988  ?   ?       ?      ? 
1 1 1  -13    4   16 o   21.055   2.1691   21.055   2.1691  ?   ?       ?      ? 
1 1 1  -13    4   17 o   81.923   3.1548   81.923   3.1548  ?   ?       ?      ? 
1 1 1  -13    4   18 o   27.780   2.0037   27.780   2.0037  ?   ?       ?      ? 
1 1 1  -13    4   19 o   27.685   2.7223   27.685   2.7223  ?   ?       ?      ? 
1 1 1  -13    4   20 o   9.8817   3.7615   9.8817   3.7615  ?   ?       ?      ? 
1 1 1  -13    4   21 o   23.541   1.7976   25.395   2.3324   21.687   2.7359 3.708752 3.595198 
1 1 1  -13    4   22 o   16.714   2.3811   13.722   3.7051   19.705   2.9917 -5.982857 4.762181 
1 1 1  -13    4   23 o   57.533   1.8828   58.284   2.7670   56.781   2.5542 1.503143 3.765653 
1 1 1  -13    4   24 f   55.318   2.5706   52.966   4.1486   57.669   3.0365 -4.703712 5.141141 
1 1 1  -13    4   25 o   20.115   2.7592   18.511   4.5089   21.720   3.1817 -3.208939 5.518418 
1 1 1  -13    4   26 o   32.022   2.0038   34.108   2.7314   29.936   2.9326 4.172028 4.007603 
1 1 1  -13    4   27 o   18.851   3.1343   16.993   4.9384   20.709   3.8610 -3.715916 6.268610 
1 1 1  -13    4   28 o   30.489   2.4268   31.808   3.7638   29.171   3.0645 2.637005 4.853593 
1 1 1  -13    4   29 o   13.883   3.5689   14.042   5.3342   13.724   4.7427 0.3185081 7.137700 
1 1 1  -13    5    1 o   69.317   2.3905   70.361   3.1863   68.272   3.5645 2.088905 4.781003 
1 1 1  -13    5    2 o  116.460   3.5624  115.047   4.4584  117.873   5.5576 -2.825546 7.124895 
1 1 1  -13    5    3 f  148.366   4.9349  148.050   5.7487  148.683   8.0229 -0.6333160 9.869878 
1 1 1  -13    5    4 o   92.264   3.4642   96.317   5.4297   88.212   4.3037 8.104965 6.928481 
1 1 1  -13    5    5 o  177.247   6.8170  178.609   9.6125  175.884   9.6689 2.724380 13.63407 
1 1 1  -13    5    6 o  157.646   6.1149  159.252   9.1148  156.040   8.1539 3.211899 12.22973 
1 1 1  -13    5    7 o   41.994   2.2154   42.001   3.2042   41.986   3.0602 0.1488113E-01 4.430785 
1 1 1  -13    5    8 o  129.528   4.2338  128.203   3.9117  130.854   7.5100 -2.650879 8.467690 
1 1 1  -13    5    9 o   70.777   2.1617   64.450   2.4772   77.104   3.5435 -12.65411 4.323484 
1 1 1  -13    5   10 o   60.759   2.0476   60.878   2.0660   60.640   3.5360 0.2381248 4.095280 
1 1 1  -13    5   11 o  158.117   4.9570  155.385   4.5905  160.848   8.7872 -5.462982 9.913978 
1 1 1  -13    5   12 o  165.143   5.1366  165.143   5.1366  ?   ?       ?      ? 
1 1 1  -13    5   13 o   22.122   2.3989   22.122   2.3989  ?   ?       ?      ? 
1 1 1  -13    5   14 o   98.006   3.4152   98.006   3.4152  ?   ?       ?      ? 
1 1 1  -13    5   15 o   77.958   3.7795   77.958   3.7795  ?   ?       ?      ? 
1 1 1  -13    5   16 o   62.077   2.4309   62.077   2.4309  ?   ?       ?      ? 
1 1 1  -13    5   17 o   84.364   2.6479   84.364   2.6479  ?   ?       ?      ? 
1 1 1  -13    5   18 o   51.279   2.3507   51.279   2.3507  ?   ?       ?      ? 
1 1 1  -13    5   19 o   19.705   2.9335   19.705   2.9335  ?   ?       ?      ? 
1 1 1  -13    5   20 o   21.463   2.5347   21.463   2.5347  ?   ?       ?      ? 
1 1 1  -13    5   21 o   29.254   2.5948   29.254   2.5948  ?   ?       ?      ? 
1 1 1  -13    5   22 o   36.072   1.6944   39.053   2.2032   33.092   2.5748 5.961678 3.388743 
1 1 1  -13    5   23 o   24.482   1.9464   24.770   2.7757   24.195   2.7295 0.5752258 3.892900 
1 1 1  -13    5   24 o   35.459   1.7570   35.286   2.4740   35.632   2.4957 -0.3453903 3.514092 
1 1 1  -13    5   25 o   47.680   1.8691   50.091   2.7150   45.270   2.5697 4.820717 3.738257 
1 1 1  -13    5   26 o   20.939   3.1346   19.496   5.5424   22.382   2.9298 -2.886658 6.269100 
1 1 1  -13    5   27 o   30.208   2.6143   22.490   4.1852   37.925   3.1340 -15.43520 5.228548 
1 1 1  -13    5   28 o   13.692   3.3261   13.083   4.8639   14.300   4.5380 -1.216528 6.652145 
1 1 1  -13    5   29 o   13.092   3.3243   11.638   4.8166   14.545   4.5830 -2.907017 6.648583 
1 1 1  -13    6    1 f   89.454   2.6170   86.390   3.8556   92.517   3.5396 -6.126839 5.233968 
1 1 1  -13    6    2 o  144.937   4.4385  143.547   5.5025  146.326   6.9660 -2.778931 8.877083 
1 1 1  -13    6    3 o   21.236   3.2613   24.522   3.0198   17.950   5.7815 6.571249 6.522619 
1 1 1  -13    6    4 o   39.566   2.2003   37.445   3.8412   41.686   2.1474 -4.240849 4.400677 
1 1 1  -13    6    5 o   63.724   2.7137   63.486   3.8122   63.961   3.8632 -0.4741898 5.427455 
1 1 1  -13    6    6 o   76.988   2.7444   76.540   4.5873   77.437   3.0139 -0.8963928 5.488765 
1 1 1  -13    6    7 o   32.804   2.3690   34.017   3.4197   31.591   3.2794 2.425690 4.738037 
1 1 1  -13    6    8 o  138.941   4.2694  134.118   3.7468  143.764   7.6728 -9.645981 8.538815 
1 1 1  -13    6    9 o  115.857   3.5434  113.431   3.3937  118.283   6.2214 -4.851349 7.086810 
1 1 1  -13    6   10 o  101.499   3.1827  103.557   3.0257   99.440   5.6003 4.117149 6.365395 
1 1 1  -13    6   11 o   64.408   2.1729   64.790   2.1283   64.026   3.7890 0.7641220 4.345860 
1 1 1  -13    6   12 o  200.786   6.2282  202.841   6.9270  198.731   10.353 4.110062 12.45644 
1 1 1  -13    6   13 o   67.409   2.1985   67.409   2.1985  ?   ?       ?      ? 
1 1 1  -13    6   14 o  158.282   5.5433  158.282   5.5433  ?   ?       ?      ? 
1 1 1  -13    6   15 o  124.905   4.3321  124.905   4.3321  ?   ?       ?      ? 
1 1 1  -13    6   16 o   27.923   2.7671   27.923   2.7671  ?   ?       ?      ? 
1 1 1  -13    6   17 o   27.167   3.3216   27.167   3.3216  ?   ?       ?      ? 
1 1 1  -13    6   18 o   14.990   3.4731   14.990   3.4731  ?   ?       ?      ? 
1 1 1  -13    6   19 o   44.648   2.0863   44.648   2.0863  ?   ?       ?      ? 
1 1 1  -13    6   20 o   63.908   2.3477   63.908   2.3477  ?   ?       ?      ? 
1 1 1  -13    6   21 o   32.095   2.6855   32.095   2.6855  ?   ?       ?      ? 
1 1 1  -13    6   22 o   37.675   2.2523   37.675   2.2523  ?   ?       ?      ? 
1 1 1  -13    6   23 o   28.682   1.7904   30.168   2.4799   27.196   2.5829 2.972475 3.580719 
1 1 1  -13    6   24 o   30.998   1.8451   31.143   2.7157   30.852   2.4984 0.2910633 3.690173 
1 1 1  -13    6   25 o   38.842   1.8149   41.836   2.4811   35.848   2.6494 5.987942 3.629807 
1 1 1  -13    6   26 o   16.474   3.1651   18.163   4.8029   14.785   4.1236 3.377408 6.330198 
1 1 1  -13    6   27 o   28.814   2.5687   23.333   4.4429   34.294   2.5795 -10.96099 5.137397 
1 1 1  -13    6   28 o   25.583   2.4212   26.006   3.6166   25.160   3.2200 0.8458481 4.842381 
1 1 1  -13    6   29 o   10.751   3.1304   9.0440   4.1837   12.457   4.6578 -3.413031 6.260847 
1 1 1  -13    7    1 o   78.958   2.5463   78.115   3.6746   79.800   3.5257 -1.684395 5.092535 
1 1 1  -13    7    2 o   69.366   2.0799   68.871   2.9513   69.862   2.9315 -0.9902725 4.159820 
1 1 1  -13    7    3 o   50.255   1.9048   49.344   2.8966   51.166   2.4745 -1.821808 3.809689 
1 1 1  -13    7    4 o   57.154   2.3816   56.608   4.0095   57.700   2.5714 -1.092697 4.763225 
1 1 1  -13    7    5 o  128.728   5.1031  128.351   6.9950  129.105   7.4320 -0.7540283 10.20612 
1 1 1  -13    7    6 o   89.902   3.4332   90.097   4.8803   89.707   4.8303 0.3902664 6.866472 
1 1 1  -13    7    7 o   36.691   2.1312   36.629   2.5304   36.754   3.4299 -0.1242371 4.262335 
1 1 1  -13    7    8 o   65.541   2.1087   66.172   2.3964   64.910   3.4705 1.261055 4.217499 
1 1 1  -13    7    9 o  121.319   3.8771  120.119   3.8638  122.518   6.7229 -2.399025 7.754102 
1 1 1  -13    7   10 o   71.697   2.3550   72.021   2.2005   71.373   4.1644 0.6480103 4.710054 
1 1 1  -13    7   11 o   76.303   2.5095   75.216   2.3598   77.390   4.4296 -2.174568 5.018996 
1 1 1  -13    7   12 o  104.701   3.4620  103.511   3.5304  105.891   5.9565 -2.379707 6.924093 
1 1 1  -13    7   13 o   30.180   2.0243   30.180   2.0243  ?   ?       ?      ? 
1 1 1  -13    7   14 o   94.993   3.3352   94.993   3.3352  ?   ?       ?      ? 
1 1 1  -13    7   15 o   55.720   2.0470   55.720   2.0470  ?   ?       ?      ? 
1 1 1  -13    7   16 o   71.598   2.4780   71.598   2.4780  ?   ?       ?      ? 
1 1 1  -13    7   17 o   64.120   2.4397   64.120   2.4397  ?   ?       ?      ? 
1 1 1  -13    7   18 o   12.073   3.9085   12.073   3.9085  ?   ?       ?      ? 
1 1 1  -13    7   19 o  112.320   3.8821  112.320   3.8821  ?   ?       ?      ? 
1 1 1  -13    7   20 o   26.299   2.8198   26.299   2.8198  ?   ?       ?      ? 
1 1 1  -13    7   21 o   22.917   2.6047   22.917   2.6047  ?   ?       ?      ? 
1 1 1  -13    7   22 o   12.510   4.1135   12.510   4.1135  ?   ?       ?      ? 
1 1 1  -13    7   23 o   17.405   4.1359   17.405   4.1359  ?   ?       ?      ? 
1 1 1  -13    7   24 o   17.032   2.9079   17.155   4.4169   16.909   3.7833 0.2465019 5.815739 
1 1 1  -13    7   25 o   12.104   3.0923   12.482   4.5381   11.726   4.2017 0.7563438 6.184574 
1 1 1  -13    7   26 o   31.483   2.1186   29.139   3.3558   33.827   2.5870 -4.687666 4.237157 
1 1 1  -13    7   27 f   31.108   2.0880   30.476   3.1189   31.740   2.7769 -1.263920 4.175961 
1 1 1  -13    7   28 o   12.247   3.2676   13.441   4.8961   11.052   4.3288 2.388515 6.535270 
1 1 1  -13    8    1 o  100.579   2.9064   98.132   3.9420  103.026   4.2719 -4.893951 5.812840 
1 1 1  -13    8    2 o   79.207   2.6019   78.783   3.6313   79.631   3.7275 -0.8474045 5.203882 
1 1 1  -13    8    3 o   40.512   2.0638   41.781   3.0448   39.242   2.7867 2.538494 4.127517 
1 1 1  -13    8    4 o   30.923   2.5732   33.133   2.7238   28.713   4.3665 4.419481 5.146385 
1 1 1  -13    8    5 o   86.276   3.0628   87.340   3.4180   85.212   5.0834 2.127892 6.125659 
1 1 1  -13    8    6 o   55.528   2.8580   52.958   4.2679   58.098   3.8021 -5.139854 5.715906 
1 1 1  -13    8    7 o   16.666   3.9804   16.411   5.7826   16.921   5.4714 -0.5102615 7.960844 
1 1 1  -13    8    8 o   28.963   2.3861   29.466   2.5776   28.460   4.0162 1.006556 4.772209 
1 1 1  -13    8    9 o   71.051   2.3923   69.761   2.2523   72.342   4.2214 -2.580528 4.784670 
1 1 1  -13    8   10 o   19.694   2.7370   17.962   2.6483   21.426   4.7907 -3.464769 5.473967 
1 1 1  -13    8   11 o   24.036   2.4402   22.381   2.4870   25.691   4.1993 -3.310350 4.880500 
1 1 1  -13    8   12 o   68.880   2.2733   67.721   2.2374   70.040   3.9579 -2.319344 4.546518 
1 1 1  -13    8   13 o  107.968   3.1865  107.968   3.1865  ?   ?       ?      ? 
1 1 1  -13    8   14 o   8.3987   3.5799   8.3987   3.5799  ?   ?       ?      ? 
1 1 1  -13    8   15 o   99.957   3.2788   99.957   3.2788  ?   ?       ?      ? 
1 1 1  -13    8   16 o   39.637   2.4155   39.637   2.4155  ?   ?       ?      ? 
1 1 1  -13    8   17 o   52.103   2.1095   52.103   2.1095  ?   ?       ?      ? 
1 1 1  -13    8   18 o   8.5920   3.7716   8.5920   3.7716  ?   ?       ?      ? 
1 1 1  -13    8   19 o   70.240   2.3837   70.240   2.3837  ?   ?       ?      ? 
1 1 1  -13    8   20 o   14.284   3.9494   14.284   3.9494  ?   ?       ?      ? 
1 1 1  -13    8   21 o   57.230   2.5039   57.230   2.5039  ?   ?       ?      ? 
1 1 1  -13    8   22 o   20.625   3.2328   20.625   3.2328  ?   ?       ?      ? 
1 1 1  -13    8   23 o   89.855   4.0493   89.855   4.0493  ?   ?       ?      ? 
1 1 1  -13    8   24 o   63.644   2.9849   63.644   2.9849  ?   ?       ?      ? 
1 1 1  -13    8   25 o   30.039   2.1534   29.091   3.2820   30.987   2.7887 -1.896278 4.306787 
1 1 1  -13    8   26 o   19.467   2.7876   22.775   3.7614   16.158   4.1151 6.617205 5.575114 
1 1 1  -13    8   27 o   21.426   2.8532   18.287   4.6998   24.566   3.2364 -6.279243 5.706359 
1 1 1  -13    8   28 o   35.931   2.1180   30.888   3.2751   40.973   2.6866 -10.08460 4.236032 
1 1 1  -13    9    1 o   57.566   2.1660   56.476   2.9644   58.656   3.1589 -2.179951 4.332006 
1 1 1  -13    9    2 o  136.380   4.2935  134.025   5.8390  138.734   6.2963 -4.708618 8.587019 
1 1 1  -13    9    3 o   22.621   3.9713   20.964   5.5430   24.279   5.6887 -3.315804 7.942657 
1 1 1  -13    9    4 o   88.671   3.5966   90.796   5.1915   86.547   4.9790 4.249710 7.193166 
1 1 1  -13    9    5 o   96.340   3.6368   95.105   5.5496   97.575   4.7017 -2.469254 7.273551 
1 1 1  -13    9    6 o   89.545   3.5766   89.986   5.2612   89.104   4.8464 0.8817673 7.153169 
1 1 1  -13    9    7 o   29.432   3.0552   28.930   4.5998   29.934   4.0223 -1.004057 6.110433 
1 1 1  -13    9    8 o   38.422   2.0429   37.661   2.3117   39.182   3.3690 -1.520672 4.085820 
1 1 1  -13    9    9 o   82.689   2.5703   80.349   2.6268   85.029   4.4187 -4.679436 5.140505 
1 1 1  -13    9   10 f  132.802   3.1349  134.525   3.9955  131.079   4.8319 3.446793 6.269878 
1 1 1  -13    9   11 f  133.629   4.1363  134.848   3.9892  132.411   7.2472 2.436920 8.272569 
1 1 1  -13    9   12 o   59.376   2.1215   58.967   2.1831   59.785   3.6382 -0.8175201 4.242957 
1 1 1  -13    9   13 o   63.580   2.1977   61.593   2.1784   65.566   3.8175 -3.973000 4.395301 
1 1 1  -13    9   14 o   52.155   2.0191   52.155   2.0191  ?   ?       ?      ? 
1 1 1  -13    9   15 o   94.938   3.3664   94.938   3.3664  ?   ?       ?      ? 
1 1 1  -13    9   16 o   39.702   2.3822   39.702   2.3822  ?   ?       ?      ? 
1 1 1  -13    9   17 o   87.366   2.9195   87.366   2.9195  ?   ?       ?      ? 
1 1 1  -13    9   18 o   88.340   3.1568   88.340   3.1568  ?   ?       ?      ? 
1 1 1  -13    9   19 o   50.768   2.1237   50.768   2.1237  ?   ?       ?      ? 
1 1 1  -13    9   20 o   14.702   4.0351   14.702   4.0351  ?   ?       ?      ? 
1 1 1  -13    9   21 o   60.345   2.3354   60.345   2.3354  ?   ?       ?      ? 
1 1 1  -13    9   22 o   24.827   3.1304   24.827   3.1304  ?   ?       ?      ? 
1 1 1  -13    9   23 o   45.929   2.4082   45.929   2.4082  ?   ?       ?      ? 
1 1 1  -13    9   24 o   28.450   2.8597   28.450   2.8597  ?   ?       ?      ? 
1 1 1  -13    9   25 o   27.544   3.1705   27.544   3.1705  ?   ?       ?      ? 
1 1 1  -13    9   26 o   13.727   4.9333   13.727   4.9333  ?   ?       ?      ? 
1 1 1  -13    9   27 o   11.561   3.1475   13.960   4.8863   9.1630   3.9686 4.796842 6.294905 
1 1 1  -13    9   28 o   10.259   3.2416   9.3402   4.1829   11.179   4.9532 -1.838379 6.483120 
1 1 1  -13   10    1 o   65.204   2.3574   64.869   3.3781   65.538   3.2889 -0.6691513 4.714711 
1 1 1  -13   10    2 o   65.183   2.4019   65.422   3.4155   64.945   3.3781 0.4767990 4.803895 
1 1 1  -13   10    3 o   24.304   3.1807   23.938   4.4197   24.671   4.5753 -0.7321682 6.361319 
1 1 1  -13   10    4 o  130.745   4.9340  129.684   6.9873  131.806   6.9683 -2.122223 9.868072 
1 1 1  -13   10    5 o   65.054   2.7918   65.347   3.8937   64.761   4.0019 0.5856171 5.583570 
1 1 1  -13   10    6 o   89.948   2.7765   90.096   4.3643   89.800   3.4335 0.2967300 5.553033 
1 1 1  -13   10    7 o   74.001   2.8218   74.509   3.8184   73.493   4.1556 1.015434 5.643507 
1 1 1  -13   10    8 o   25.609   2.4576   22.924   2.4201   28.295   4.2781 -5.371233 4.915167 
1 1 1  -13   10    9 o   36.274   1.9655   35.067   2.0459   37.481   3.3567 -2.414459 3.931070 
1 1 1  -13   10   10 o   55.565   1.9922   54.704   2.2088   56.426   3.3161 -1.721973 3.984354 
1 1 1  -13   10   11 o   82.389   2.5505   82.167   2.6210   82.611   4.3761 -0.4442444 5.100964 
1 1 1  -13   10   12 o   60.987   1.7281   62.564   2.1761   59.411   2.6852 3.152866 3.456291 
1 1 1  -13   10   13 o   69.350   2.4244   68.886   2.3873   69.814   4.2203 -0.9276505 4.848762 
1 1 1  -13   10   14 o   28.990   2.3029   28.990   2.3029  ?   ?       ?      ? 
1 1 1  -13   10   15 o  104.478   2.9193  104.478   2.9193  ?   ?       ?      ? 
1 1 1  -13   10   16 o   36.191   2.1472   36.191   2.1472  ?   ?       ?      ? 
1 1 1  -13   10   17 o   42.817   2.1598   42.817   2.1598  ?   ?       ?      ? 
1 1 1  -13   10   18 o   51.890   2.3298   51.890   2.3298  ?   ?       ?      ? 
1 1 1  -13   10   19 o   29.567   2.9803   29.567   2.9803  ?   ?       ?      ? 
1 1 1  -13   10   20 o   17.306   4.3114   17.306   4.3114  ?   ?       ?      ? 
1 1 1  -13   10   21 o   46.973   2.3181   46.973   2.3181  ?   ?       ?      ? 
1 1 1  -13   10   22 o   39.025   2.3466   39.025   2.3466  ?   ?       ?      ? 
1 1 1  -13   10   23 o   13.405   4.6851   13.405   4.6851  ?   ?       ?      ? 
1 1 1  -13   10   24 f   11.509   4.4131   11.509   4.4131  ?   ?       ?      ? 
1 1 1  -13   10   25 o   11.369   4.4356   11.369   4.4356  ?   ?       ?      ? 
1 1 1  -13   10   26 o   30.171   3.2977   30.171   3.2977  ?   ?       ?      ? 
1 1 1  -13   10   27 o   35.329   3.1204   35.329   3.1204  ?   ?       ?      ? 
1 1 1  -13   11    1 o   55.649   2.0666   54.140   2.9491   57.157   2.8958 -3.017170 4.133152 
1 1 1  -13   11    2 o  114.329   3.9146  114.150   5.6386  114.507   5.4316 -0.3569641 7.829172 
1 1 1  -13   11    3 o   25.147   3.2649   25.164   4.6025   25.130   4.6319 0.3410721E-01 6.529751 
1 1 1  -13   11    4 o   68.056   2.5220   66.852   3.5014   69.261   3.6309 -2.409096 5.044091 
1 1 1  -13   11    5 o   41.390   2.0554   41.796   2.9612   40.984   2.8514 0.8121872 4.110891 
1 1 1  -13   11    6 o   80.449   2.9937   79.670   4.3399   81.229   4.1248 -1.558250 5.987428 
1 1 1  -13   11    7 o   36.533   2.8658   35.595   4.2600   37.470   3.8346 -1.875450 5.731607 
1 1 1  -13   11    8 o   43.090   2.0676   44.193   2.0284   41.988   3.6035 2.205753 4.135146 
1 1 1  -13   11    9 o   50.562   1.9498   47.159   2.1771   53.965   3.2353 -6.806072 3.899619 
1 1 1  -13   11   10 o   40.719   1.9319   41.753   2.0213   39.685   3.2929 2.067635 3.863805 
1 1 1  -13   11   11 o   70.843   2.2255   71.165   2.2627   70.521   3.8330 0.6443024 4.451027 
1 1 1  -13   11   12 o   56.630   2.1189   58.674   2.1759   54.585   3.6365 4.089050 4.237827 
1 1 1  -13   11   13 o   49.049   2.0187   49.413   2.0770   48.686   3.4622 0.7267799 4.037407 
1 1 1  -13   11   14 o   10.596   3.9011   10.596   3.9011  ?   ?       ?      ? 
1 1 1  -13   11   15 o   31.842   2.4226   31.842   2.4226  ?   ?       ?      ? 
1 1 1  -13   11   16 o   10.402   4.3133   10.402   4.3133  ?   ?       ?      ? 
1 1 1  -13   11   17 o   14.056   4.2218   14.056   4.2218  ?   ?       ?      ? 
1 1 1  -13   11   18 o   12.419   4.3164   12.419   4.3164  ?   ?       ?      ? 
1 1 1  -13   11   19 o   13.063   4.4226   13.063   4.4226  ?   ?       ?      ? 
1 1 1  -13   11   20 o   29.004   2.6615   29.004   2.6615  ?   ?       ?      ? 
1 1 1  -13   11   21 o   36.856   2.7236   36.856   2.7236  ?   ?       ?      ? 
1 1 1  -13   11   22 o   18.949   4.1078   18.949   4.1078  ?   ?       ?      ? 
1 1 1  -13   11   23 o   9.9821   4.2918   9.9821   4.2918  ?   ?       ?      ? 
1 1 1  -13   11   24 o   63.012   3.0070   63.012   3.0070  ?   ?       ?      ? 
1 1 1  -13   11   25 o   23.510   4.2774   23.510   4.2774  ?   ?       ?      ? 
1 1 1  -13   11   26 o   11.059   4.4687   11.059   4.4687  ?   ?       ?      ? 
1 1 1  -13   11   27 o   26.493   3.8573   26.493   3.8573  ?   ?       ?      ? 
1 1 1  -13   12    1 o   47.490   2.3976   48.953   3.3447   46.026   3.4360 2.927013 4.795145 
1 1 1  -13   12    2 f   37.270   2.4167   39.357   3.6066   35.183   3.2178 4.173199 4.833404 
1 1 1  -13   12    3 o   13.166   3.8085   14.800   5.7524   11.533   4.9929 3.267238 7.616982 
1 1 1  -13   12    4 o   16.093   4.0340   16.615   5.5197   15.571   5.8844 1.044737 8.068063 
1 1 1  -13   12    5 o   36.123   2.6844   35.354   3.7458   36.891   3.8462 -1.537224 5.368884 
1 1 1  -13   12    6 o   60.236   2.4147   61.589   3.7449   58.883   3.0493 2.706322 4.829401 
1 1 1  -13   12    7 o   49.144   2.5406   50.623   3.8487   47.665   3.3175 2.958424 5.081179 
1 1 1  -13   12    8 o   24.631   2.1606   24.645   2.7551   24.618   3.3290 0.2699471E-01 4.321196 
1 1 1  -13   12    9 o   55.946   1.9733   53.941   2.0439   57.950   3.3762 -4.009003 3.946659 
1 1 1  -13   12   10 o   36.446   2.0830   36.316   2.2766   36.576   3.4890 -0.2604866 4.166098 
1 1 1  -13   12   11 o   20.709   2.9632   20.452   3.0676   20.967   5.0707 -0.5148792 5.926359 
1 1 1  -13   12   12 o   44.811   2.0732   44.674   2.0408   44.949   3.6093 -0.2756233 4.146352 
1 1 1  -13   12   13 o   29.011   2.2738   30.143   2.1137   27.879   4.0266 2.264027 4.547663 
1 1 1  -13   12   14 o   24.724   2.7547   24.432   2.7325   25.016   4.7839 -0.5836411 5.509320 
1 1 1  -13   12   15 o   28.373   2.6229   28.373   2.6229  ?   ?       ?      ? 
1 1 1  -13   12   16 o   17.250   3.3145   17.250   3.3145  ?   ?       ?      ? 
1 1 1  -13   12   17 o   15.902   4.1481   15.902   4.1481  ?   ?       ?      ? 
1 1 1  -13   12   18 o   13.955   4.3890   13.955   4.3890  ?   ?       ?      ? 
1 1 1  -13   12   19 o   26.750   2.9332   26.750   2.9332  ?   ?       ?      ? 
1 1 1  -13   12   20 o   33.075   2.6765   33.075   2.6765  ?   ?       ?      ? 
1 1 1  -13   12   21 o   39.065   2.5300   39.065   2.5300  ?   ?       ?      ? 
1 1 1  -13   12   22 o   15.613   4.7170   15.613   4.7170  ?   ?       ?      ? 
1 1 1  -13   12   23 o   44.248   2.8728   44.248   2.8728  ?   ?       ?      ? 
1 1 1  -13   12   24 f   24.903   3.4428   24.903   3.4428  ?   ?       ?      ? 
1 1 1  -13   12   25 o   16.553   4.9959   16.553   4.9959  ?   ?       ?      ? 
1 1 1  -13   12   26 o   12.148   4.8207   12.148   4.8207  ?   ?       ?      ? 
1 1 1  -13   13    1 o   17.928   3.8187   21.912   5.4006   13.944   5.4002 7.968416 7.637307 
1 1 1  -13   13    2 o   56.500   2.5625   55.592   3.9584   57.408   3.2552 -1.816170 5.124931 
1 1 1  -13   13    3 o   77.492   2.7667   75.938   3.9472   79.046   3.8779 -3.108101 5.533415 
1 1 1  -13   13    4 o   80.654   3.2517   80.883   4.1959   80.425   4.9688 0.4580307 6.503420 
1 1 1  -13   13    5 o   77.367   2.8865   75.635   3.8871   79.098   4.2683 -3.463043 5.773088 
1 1 1  -13   13    6 o   36.608   2.8663   33.298   4.3842   39.918   3.6934 -6.620193 5.732546 
1 1 1  -13   13    7 o   61.849   1.9244   62.224   2.3736   61.475   3.0297 0.7490463 3.848795 
1 1 1  -13   13    8 o   30.357   2.4093   29.790   2.2239   30.924   4.2748 -1.133291 4.818661 
1 1 1  -13   13    9 o   40.688   2.0312   41.666   2.1178   39.710   3.4666 1.956303 4.062348 
1 1 1  -13   13   10 o   37.689   2.0950   36.992   2.1611   38.385   3.5897 -1.393044 4.190004 
1 1 1  -13   13   11 o   62.221   1.9654   62.671   2.2945   61.770   3.1916 0.9005013 3.930756 
1 1 1  -13   13   12 o   38.191   2.0574   35.986   2.3147   40.397   3.4020 -4.410419 4.114728 
1 1 1  -13   13   13 o   30.170   2.3462   28.958   2.4605   31.383   3.9955 -2.424854 4.692362 
1 1 1  -13   13   14 o   14.197   3.0615   13.974   4.0302   14.421   4.6096 -0.4465961 6.122954 
1 1 1  -13   13   15 o   45.803   2.2470   45.803   2.2470  ?   ?       ?      ? 
1 1 1  -13   13   16 o   54.772   2.3749   54.772   2.3749  ?   ?       ?      ? 
1 1 1  -13   13   17 o   37.738   2.3592   37.738   2.3592  ?   ?       ?      ? 
1 1 1  -13   13   18 o   32.925   2.4825   32.925   2.4825  ?   ?       ?      ? 
1 1 1  -13   13   19 o   12.099   4.5301   12.099   4.5301  ?   ?       ?      ? 
1 1 1  -13   13   20 o   21.098   3.3412   21.098   3.3412  ?   ?       ?      ? 
1 1 1  -13   13   21 o   36.443   2.7216   36.443   2.7216  ?   ?       ?      ? 
1 1 1  -13   13   22 o   46.099   2.5222   46.099   2.5222  ?   ?       ?      ? 
1 1 1  -13   13   23 o   11.096   4.5113   11.096   4.5113  ?   ?       ?      ? 
1 1 1  -13   13   24 o   10.971   4.2374   10.971   4.2374  ?   ?       ?      ? 
1 1 1  -13   13   25 o   17.719   5.0059   17.719   5.0059  ?   ?       ?      ? 
1 1 1  -13   14    1 o   45.639   2.3084   45.488   3.3314   45.791   3.1963 -0.3026466 4.616756 
1 1 1  -13   14    2 o   40.640   2.6414   42.684   4.0208   38.595   3.4264 4.088840 5.282731 
1 1 1  -13   14    3 f   26.782   3.2781   23.188   5.5988   30.376   3.4114 -7.187551 6.556190 
1 1 1  -13   14    4 o   43.822   2.5058   40.996   3.9300   46.647   3.1098 -5.651211 5.011524 
1 1 1  -13   14    5 f   24.815   3.4671   28.550   5.3156   21.080   4.4527 7.470329 6.934110 
1 1 1  -13   14    6 o   25.616   3.8738   21.918   6.2516   29.314   4.5763 -7.395819 7.747523 
1 1 1  -13   14    7 o   12.827   3.4399   12.310   4.0816   13.343   5.5381 -1.032889 6.879709 
1 1 1  -13   14    8 o   35.107   2.2443   35.200   2.3373   35.013   3.8321 0.1867867 4.488605 
1 1 1  -13   14    9 o   33.556   1.9541   34.962   2.3632   32.150   3.1128 2.811623 3.908273 
1 1 1  -13   14   10 o   16.227   3.3450   17.119   3.6132   15.335   5.6304 1.783761 6.690045 
1 1 1  -13   14   11 o   37.808   2.1316   38.897   2.2760   36.720   3.6048 2.176727 4.263176 
1 1 1  -13   14   12 o   61.573   2.3644   62.715   2.2956   60.430   4.1341 2.284885 4.728728 
1 1 1  -13   14   13 o   16.018   3.6117   14.228   4.3702   17.808   5.7513 -3.580127 7.223313 
1 1 1  -13   14   14 o   42.968   2.1443   40.626   2.4456   45.310   3.5229 -4.684196 4.288563 
1 1 1  -13   14   15 o   54.650   2.3005   54.650   2.3005  ?   ?       ?      ? 
1 1 1  -13   14   16 o   59.854   2.3913   59.854   2.3913  ?   ?       ?      ? 
1 1 1  -13   14   17 o   22.942   3.3279   22.942   3.3279  ?   ?       ?      ? 
1 1 1  -13   14   18 o   24.634   3.2738   24.634   3.2738  ?   ?       ?      ? 
1 1 1  -13   14   19 o   8.6852   3.9442   8.6852   3.9442  ?   ?       ?      ? 
1 1 1  -13   14   20 o   17.077   4.6667   17.077   4.6667  ?   ?       ?      ? 
1 1 1  -13   14   21 o   29.514   3.2078   29.514   3.2078  ?   ?       ?      ? 
1 1 1  -13   14   22 f   24.622   3.6605   24.622   3.6605  ?   ?       ?      ? 
1 1 1  -13   14   23 o   14.391   4.9463   14.391   4.9463  ?   ?       ?      ? 
1 1 1  -13   14   24 o   11.376   4.6470   11.376   4.6470  ?   ?       ?      ? 
1 1 1  -13   15    1 o   15.849   4.8534   16.165   7.1515   15.533   6.5635 0.6321316 9.706841 
1 1 1  -13   15    2 o   23.333   4.6834   21.170   6.4953   25.496   6.7489 -4.326582 9.366792 
1 1 1  -13   15    3 o   18.005   4.0347   20.166   5.9888   15.845   5.4083 4.320892 8.069428 
1 1 1  -13   15    4 o   32.532   2.6756   32.801   4.0611   32.263   3.4846 0.5382309 5.351131 
1 1 1  -13   15    5 o   58.400   2.7770   58.413   3.9292   58.386   3.9254 0.2655411E-01 5.554057 
1 1 1  -13   15    6 o   62.976   3.1292   62.268   4.6643   63.685   4.1727 -1.416573 6.258354 
1 1 1  -13   15    7 o   56.003   1.9133   55.693   2.3746   56.313   3.0007 -0.6197472 3.826630 
1 1 1  -13   15    8 o   46.652   1.8519   47.408   2.2325   45.896   2.9553 1.512695 3.703771 
1 1 1  -13   15    9 o   47.083   2.0271   47.624   2.2015   46.541   3.4043 1.083168 4.054135 
1 1 1  -13   15   10 o   25.581   3.0082   26.580   3.3825   24.581   4.9755 1.999439 6.016421 
1 1 1  -13   15   11 o   52.759   2.1072   51.965   2.2676   53.552   3.5525 -1.587158 4.214500 
1 1 1  -13   15   12 o   49.064   2.1981   50.148   2.1920   47.980   3.8107 2.167938 4.396119 
1 1 1  -13   15   13 o   28.039   2.6738   28.209   2.7225   27.869   4.6028 0.3398457 5.347679 
1 1 1  -13   15   14 o   45.759   1.8325   45.782   2.2913   45.736   2.8605 0.4628754E-01 3.665002 
1 1 1  -13   15   15 o   39.181   2.3046   39.181   2.3046  ?   ?       ?      ? 
1 1 1  -13   15   16 o   46.339   2.3968   46.339   2.3968  ?   ?       ?      ? 
1 1 1  -13   15   17 o   29.975   2.9710   29.975   2.9710  ?   ?       ?      ? 
1 1 1  -13   15   18 o   22.055   3.9332   22.055   3.9332  ?   ?       ?      ? 
1 1 1  -13   15   19 o   17.805   4.5557   17.805   4.5557  ?   ?       ?      ? 
1 1 1  -13   15   20 o   10.430   4.4319   10.430   4.4319  ?   ?       ?      ? 
1 1 1  -13   15   21 o   10.505   4.3314   10.505   4.3314  ?   ?       ?      ? 
1 1 1  -13   15   22 o   14.891   4.9953   14.891   4.9953  ?   ?       ?      ? 
1 1 1  -13   15   23 o   9.1749   4.1835   9.1749   4.1835  ?   ?       ?      ? 
1 1 1  -13   16    1 o   20.205   5.3393   19.791   7.9234   20.618   7.1592 -0.8269424 10.67869 
1 1 1  -13   16    2 f   18.009   4.7551   15.262   6.1888   20.755   7.2209 -5.493501 9.510145 
1 1 1  -13   16    3 o   20.424   4.7573   21.317   8.0982   19.531   4.9946 1.786446 9.514625 
1 1 1  -13   16    4 o   28.061   4.6729   27.451   6.1811   28.671   7.0098 -1.219818 9.345757 
1 1 1  -13   16    5 o   43.432   3.6039   45.400   5.4586   41.465   4.7072 3.935017 7.207893 
1 1 1  -13   16    6 o   14.132   4.1808   12.969   5.4374   15.296   6.3522 -2.326607 8.361536 
1 1 1  -13   16    7 o   34.354   2.9214   34.411   2.7644   34.297   5.1475 0.1138115 5.842856 
1 1 1  -13   16    8 o   42.791   2.3589   42.160   2.3002   43.421   4.1191 -1.260509 4.717766 
1 1 1  -13   16    9 o   36.835   2.1758   32.318   2.7251   41.353   3.3927 -9.035007 4.351637 
1 1 1  -13   16   10 o   22.177   3.2174   22.592   3.2328   21.762   5.5638 0.8298874 6.434877 
1 1 1  -13   16   11 o   30.307   2.2483   31.083   2.8128   29.532   3.5082 1.550886 4.496544 
1 1 1  -13   16   12 o   46.077   2.2554   46.010   2.3480   46.145   3.8514 -0.1342964 4.510723 
1 1 1  -13   16   13 o   59.117   2.3351   59.484   2.4370   58.751   3.9839 0.7328796 4.670123 
1 1 1  -13   16   14 o   36.335   2.4684   36.177   2.6016   36.492   4.1958 -0.3152122 4.936895 
1 1 1  -13   16   15 o   11.967   3.2310   10.467   4.3456   13.467   4.7825 -2.999088 6.461954 
1 1 1  -13   16   16 o   11.620   4.5740   11.620   4.5740  ?   ?       ?      ? 
1 1 1  -13   16   17 o   19.464   4.0917   19.464   4.0917  ?   ?       ?      ? 
1 1 1  -13   16   18 o   15.829   4.8178   15.829   4.8178  ?   ?       ?      ? 
1 1 1  -13   16   19 o   28.406   3.3674   28.406   3.3674  ?   ?       ?      ? 
1 1 1  -13   16   20 o   14.103   4.9486   14.103   4.9486  ?   ?       ?      ? 
1 1 1  -13   16   21 o   23.597   4.4668   23.597   4.4668  ?   ?       ?      ? 
1 1 1  -13   16   22 o   20.879   4.0064   20.879   4.0064  ?   ?       ?      ? 
1 1 1  -13   17    1 o   26.271   5.5196   26.713   8.3616   25.830   7.2074 0.8830223 11.03918 
1 1 1  -13   17    2 o   29.471   3.6795   27.514   6.1324   31.428   4.0681 -3.914074 7.359071 
1 1 1  -13   17    3 o   19.696   5.3682   22.355   8.2579   17.037   6.8612 5.318094 10.73631 
1 1 1  -13   17    4 o   30.557   5.1505   30.839   8.1205   30.275   6.3379 0.5644302 10.30104 
1 1 1  -13   17    5 o   16.713   4.8291   16.081   6.9357   17.345   6.7215 -1.263863 9.658276 
1 1 1  -13   17    6 o   12.425   3.1533   15.739   4.7399   9.1110   4.1602 6.627770 6.306689 
1 1 1  -13   17    7 o   35.190   1.9863   33.235   2.4775   37.144   3.1053 -3.908726 3.972522 
1 1 1  -13   17    8 o   36.801   2.1133   37.368   2.6827   36.233   3.2661 1.135090 4.226626 
1 1 1  -13   17    9 o   14.158   3.4605   12.162   4.4801   16.154   5.2753 -3.992486 6.921016 
1 1 1  -13   17   10 o   29.970   2.1957   31.358   2.6403   28.582   3.5090 2.776279 4.391348 
1 1 1  -13   17   11 o   34.715   2.0356   34.954   2.5281   34.475   3.1912 0.4798317 4.071275 
1 1 1  -13   17   12 o   36.389   2.4451   34.223   2.8283   38.555   3.9893 -4.332710 4.890194 
1 1 1  -13   17   13 o   38.486   2.5233   37.279   2.8555   39.694   4.1610 -2.414494 5.046522 
1 1 1  -13   17   14 f   21.210   3.7951   22.939   4.5649   19.481   6.0640 3.458183 7.590164 
1 1 1  -13   17   15 o   29.398   3.0067   30.436   3.0602   28.360   5.1765 2.075146 6.013391 
1 1 1  -13   17   16 o   26.408   3.7269   26.408   3.7269  ?   ?       ?      ? 
1 1 1  -13   17   17 o   10.756   4.4492   10.756   4.4492  ?   ?       ?      ? 
1 1 1  -13   17   18 o   23.135   4.1379   23.135   4.1379  ?   ?       ?      ? 
1 1 1  -13   17   19 f   27.731   3.4994   27.731   3.4994  ?   ?       ?      ? 
1 1 1  -13   17   20 o   25.341   3.7173   25.341   3.7173  ?   ?       ?      ? 
1 1 1  -13   17   21 o   16.011   5.2214   16.011   5.2214  ?   ?       ?      ? 
1 1 1  -13   18    1 o   49.302   4.2511   47.821   6.9807   50.782   4.8535 -2.960522 8.502176 
1 1 1  -13   18    2 o   43.470   4.1806   41.926   7.6100   45.014   3.4640 -3.088192 8.361282 
1 1 1  -13   18    3 o   41.789   3.6472   42.901   4.5272   40.676   5.7195 2.224789 7.294386 
1 1 1  -13   18    4 o   16.828   5.0821   18.239   7.7667   15.418   6.5565 2.821601 10.16411 
1 1 1  -13   18    5 o   23.609   3.5998   20.398   6.0238   26.821   3.9430 -6.422371 7.199559 
1 1 1  -13   18    6 o   43.532   2.7821   41.569   2.7844   45.494   4.8174 -3.925167 5.564219 
1 1 1  -13   18    7 o   30.392   3.9774   36.449   3.8588   24.335   6.9562 12.11407 7.954842 
1 1 1  -13   18    8 o   29.422   3.9087   30.077   2.9513   28.767   7.2389 1.309980 7.817436 
1 1 1  -13   18    9 o   50.865   3.2321   50.073   2.5586   51.658   5.9363 -1.585102 6.464229 
1 1 1  -13   18   10 o   53.709   3.1175   56.670   2.2837   50.749   5.8018 5.920727 6.235084 
1 1 1  -13   18   11 o   21.716   4.0891   22.852   3.7006   20.580   7.2931 2.272533 8.178243 
1 1 1  -13   18   12 o   24.120   3.3901   20.168   4.4428   28.072   5.1218 -7.904432 6.780217 
1 1 1  -13   18   13 o   24.902   3.3571   26.123   3.3203   23.680   5.8357 2.443411 6.714143 
1 1 1  -13   18   14 o   13.069   3.7474   12.340   4.8559   13.798   5.7089 -1.457582 7.494734 
1 1 1  -13   18   15 o   15.903   4.2230   18.076   6.2309   13.731   5.7017 4.345216 8.445949 
1 1 1  -13   18   16 o   15.981   4.9022   15.981   4.9022  ?   ?       ?      ? 
1 1 1  -13   18   17 o   12.240   4.9222   12.240   4.9222  ?   ?       ?      ? 
1 1 1  -13   18   18 o   12.774   4.9999   12.774   4.9999  ?   ?       ?      ? 
1 1 1  -13   18   19 o   18.850   4.9620   18.850   4.9620  ?   ?       ?      ? 
1 1 1  -13   19    1 o   17.691   4.9154   17.225   6.7289   18.156   7.1671 -0.9310799 9.830874 
1 1 1  -13   19    2 o   12.646   4.1965   14.016   6.7056   11.276   5.0473 2.739814 8.392901 
1 1 1  -13   19    3 o   14.695   4.4646   16.083   6.5251   13.308   6.0955 2.775790 8.929297 
1 1 1  -13   19    4 o   14.659   4.4642   15.713   7.1813   13.605   5.3053 2.108449 8.928482 
1 1 1  -13   19    5 o   24.726   4.0062   27.464   3.4495   21.988   7.2319 5.476093 8.012463 
1 1 1  -13   19    6 o   22.523   3.8548   26.819   2.9707   18.228   7.1142 8.591093 7.709566 
1 1 1  -13   19    7 o   38.402   2.3773   38.331   2.9838   38.473   3.7018 -0.1427536 4.754611 
1 1 1  -13   19    8 o   42.819   3.4433   41.716   2.7960   43.923   6.2935 -2.207283 6.886646 
1 1 1  -13   19    9 o   14.572   4.1658   12.508   4.4980   16.635   7.0131 -4.126758 8.331588 
1 1 1  -13   19   10 o   14.771   4.2582   15.944   5.7833   13.598   6.2515 2.346312 8.516326 
1 1 1  -13   19   11 o   23.594   4.1114   27.442   3.4563   19.746   7.4612 7.696358 8.222867 
1 1 1  -13   19   12 f   19.153   3.7780   18.223   4.3320   20.083   6.1910 -1.859371 7.556100 
1 1 1  -13   19   13 o   22.767   3.6655   23.635   3.8960   21.899   6.2100 1.736206 7.330961 
1 1 1  -13   19   14 f   15.844   3.9980   13.185   5.0950   18.503   6.1626 -5.318349 7.996002 
1 1 1  -13   19   15 o   16.989   3.9643   17.462   5.0858   16.515   6.0827 0.9463787 7.928690 
1 1 1  -13   19   16 o   13.393   4.8378   13.393   4.8378  ?   ?       ?      ? 
1 1 1  -13   19   17 o   12.749   5.6142   12.749   5.6142  ?   ?       ?      ? 
1 1 1  -13   20    1 f   15.690   4.6683   16.105   6.5330   15.275   6.6703 0.8308306 9.336617 
1 1 1  -13   20    2 o   14.943   4.6927   18.071   7.9192   11.814   5.0372 6.256780 9.385475 
1 1 1  -13   20    3 o   23.647   5.8589   23.985   8.8420   23.310   7.6892 0.6745682 11.71772 
1 1 1  -13   20    4 o   14.933   4.1415   14.584   6.3296   15.281   5.3425 -0.6971722 8.282929 
1 1 1  -13   20    5 o   15.345   4.2974   13.100   5.0110   17.590   6.9828 -4.489625 8.594733 
1 1 1  -13   20    6 o   16.189   3.4689   19.955   4.7091   12.424   5.0949 7.531060 6.937870 
1 1 1  -13   20    7 o   12.677   3.9920   9.8614   4.3144   15.493   6.7180 -5.631599 7.984057 
1 1 1  -13   20    8 o   30.847   4.1671   32.258   3.4951   29.437   7.5659 2.821486 8.334214 
1 1 1  -13   20    9 o   21.437   3.3645   23.405   4.3109   19.469   5.1669 3.936586 6.729049 
1 1 1  -13   20   10 o   23.728   4.2924   23.814   3.5782   23.643   7.8036 0.1715832 8.584867 
1 1 1  -13   20   11 o   16.082   4.0060   16.995   4.4160   15.170   6.6852 1.824883 8.012062 
1 1 1  -13   20   12 f   20.599   4.2466   23.076   5.6553   18.122   6.3365 4.953852 8.493157 
1 1 1  -13   20   13 f   15.069   3.9199   13.093   4.8284   17.045   6.1765 -3.951653 7.839807 
1 1 1  -13   20   14 o   14.626   3.7162   15.800   4.7233   13.453   5.7386 2.347795 7.432376 
1 1 1  -13   21    6 o   12.347   3.8862   10.720   4.6100   13.975   6.2575 -3.255737 7.772330 
1 1 1  -13   21    7 o   16.582   4.4044   16.899   5.2960   16.266   7.0391 0.6330261 8.808892 
1 1 1  -12  -31    1 o   14.493   4.2089   14.833   6.4214   14.153   5.4430 0.6795626 8.417814 
1 1 1  -12  -30    1 o   14.232   4.1917   15.741   6.5588   12.723   5.2214 3.018313 8.383357 
1 1 1  -12  -30    2 o   14.519   4.2166   16.896   6.6679   12.141   5.1631 4.755435 8.433125 
1 1 1  -12  -30    3 o   12.589   3.6222   15.660   5.7105   9.5178   4.4577 6.142107 7.244354 
1 1 1  -12  -30    4 o   10.621   3.4153   10.572   4.8037   10.671   4.8560 -0.9823895E-01 6.830509 
1 1 1  -12  -29    1 o   25.150   4.2153   28.497   6.4615   21.803   5.4153 6.693569 8.430656 
1 1 1  -12  -29    2 o   17.807   4.3519   18.382   6.7544   17.231   5.4894 1.151157 8.703715 
1 1 1  -12  -29    3 o   19.954   4.3298   22.980   6.7005   16.927   5.4856 6.052855 8.659586 
1 1 1  -12  -29    4 o   16.007   4.2065   18.264   6.7300   13.750   5.0483 4.513665 8.413031 
1 1 1  -12  -29    5 o   15.828   4.4481   18.262   6.6309   13.394   5.9307 4.867894 8.896224 
1 1 1  -12  -29    6 o   13.186   3.9946   14.381   6.1339   11.991   5.1188 2.390201 7.989173 
1 1 1  -12  -28    1 o   10.910   3.4999   11.505   5.2579   10.314   4.6209 1.191699 6.999848 
1 1 1  -12  -28    2 o   20.444   3.5579   19.654   5.1596   21.233   4.9004 -1.578699 7.115875 
1 1 1  -12  -28    3 o   24.547   3.9357   25.981   6.4645   23.112   4.4909 2.868919 7.871363 
1 1 1  -12  -28    4 o   17.070   4.2477   20.014   6.6046   14.125   5.3432 5.888507 8.495364 
1 1 1  -12  -28    5 o   13.719   3.9308   13.116   5.8181   14.321   5.2871 -1.205811 7.861525 
1 1 1  -12  -28    6 o   14.292   4.0794   17.476   6.6952   11.109   4.6627 6.367126 8.158851 
1 1 1  -12  -28    7 o   16.443   4.3423   17.943   6.8711   14.943   5.3115 2.999644 8.684672 
1 1 1  -12  -28    8 o   13.168   4.0282   14.464   6.3014   11.873   5.0199 2.590995 8.056451 
1 1 1  -12  -27    1 o   46.416   2.2812   48.810   3.7023   44.021   2.6661 4.789162 4.562396 
1 1 1  -12  -27    2 o   23.328   3.0714   22.226   4.6291   24.430   4.0381 -2.204615 6.142823 
1 1 1  -12  -27    3 o   17.445   3.8580   18.315   5.9909   16.574   4.8627 1.741652 7.716006 
1 1 1  -12  -27    4 o   12.618   3.5511   10.635   4.9140   14.600   5.1278 -3.965167 7.102209 
1 1 1  -12  -27    5 o   16.927   3.9496   17.151   5.9736   16.703   5.1685 0.4487000 7.899168 
1 1 1  -12  -27    6 o   34.469   2.5834   38.210   3.9448   30.729   3.3366 7.480927 5.166705 
1 1 1  -12  -27    7 o   19.365   4.0596   19.890   6.3928   18.841   5.0055 1.048882 8.119287 
1 1 1  -12  -27    8 o   15.911   3.6519   12.646   5.2270   19.177   5.1013 -6.530797 7.303802 
1 1 1  -12  -27    9 o   20.279   4.0756   19.823   6.4638   20.735   4.9660 -0.9122257 8.151144 
1 1 1  -12  -27   10 o   17.790   4.3879   19.498   6.9054   16.083   5.4158 3.414221 8.775805 
1 1 1  -12  -26    1 o   21.300   3.6346   21.408   5.9803   21.192   4.1324 0.2164154 7.269192 
1 1 1  -12  -26    2 o   16.742   3.4553   19.765   4.7620   13.719   5.0080 6.045865 6.910625 
1 1 1  -12  -26    3 o   38.892   2.2083   40.768   3.5380   37.016   2.6436 3.751640 4.416576 
1 1 1  -12  -26    4 o   36.884   2.1532   36.206   3.1893   37.562   2.8937 -1.355537 4.306422 
1 1 1  -12  -26    5 o   20.086   3.6645   20.320   5.7560   19.853   4.5367 0.4667130 7.328918 
1 1 1  -12  -26    6 o   22.556   3.5972   28.019   5.0619   17.093   5.1124 10.92531 7.194441 
1 1 1  -12  -26    7 o   25.217   3.4793   23.304   5.9447   27.129   3.6169 -3.824936 6.958592 
1 1 1  -12  -26    8 o   12.069   3.5923   12.390   5.4731   11.748   4.6543 0.6421995 7.184519 
1 1 1  -12  -26    9 o   10.624   3.4799   10.926   5.0800   10.322   4.7575 0.6045876 6.959901 
1 1 1  -12  -26   10 o   17.431   3.9963   19.813   6.2735   15.049   4.9524 4.763915 7.992670 
1 1 1  -12  -26   11 o   12.563   3.3954   10.051   4.5854   15.076   5.0088 -5.024119 6.790761 
1 1 1  -12  -26   12 o   9.7755   3.2002   10.571   4.9340   8.9803   4.0768 1.590480 6.400373 
1 1 1  -12  -25    1 o   13.311   3.6419   12.623   5.4402   14.000   4.8433 -1.377369 7.283764 
1 1 1  -12  -25    2 o   27.470   2.5278   29.400   3.5632   25.539   3.5864 3.861464 5.055571 
1 1 1  -12  -25    3 o   15.031   3.6681   15.798   5.7680   14.264   4.5334 1.533683 7.336293 
1 1 1  -12  -25    4 o   21.270   2.9625   22.147   3.9763   20.393   4.3926 1.754089 5.925028 
1 1 1  -12  -25    5 o   10.947   3.3763   11.980   5.2147   9.9140   4.2900 2.065806 6.752516 
1 1 1  -12  -25    6 o   23.501   2.8864   23.581   4.5013   23.420   3.6142 0.1611691 5.772701 
1 1 1  -12  -25    7 o   23.019   3.5564   21.736   6.0153   24.303   3.7957 -2.566427 7.112769 
1 1 1  -12  -25    8 o   20.761   3.7644   20.882   6.0864   20.640   4.4316 0.2421532 7.528798 
1 1 1  -12  -25    9 o   12.035   3.6132   13.536   5.6680   10.533   4.4828 3.002247 7.226459 
1 1 1  -12  -25   10 o   24.435   3.3430   27.206   5.3641   21.663   3.9911 5.542999 6.685997 
1 1 1  -12  -25   11 o   16.092   4.1173   17.412   6.1833   14.772   5.4382 2.640862 8.234556 
1 1 1  -12  -25   12 o   15.865   3.7796   15.813   5.8829   15.918   4.7467 -0.1053162 7.559113 
1 1 1  -12  -25   13 o   14.465   4.1239   17.995   6.8363   10.934   4.6141 7.060954 8.247707 
1 1 1  -12  -24    1 o   82.137   2.4480   78.633   4.0555   85.641   2.7431 -7.008125 4.896084 
1 1 1  -12  -24    2 o   16.507   3.6780   16.294   5.8048   16.721   4.5182 -0.4264526 7.355930 
1 1 1  -12  -24    3 o   39.948   2.1608   41.000   3.6046   38.897   2.3837 2.102596 4.321506 
1 1 1  -12  -24    4 o   44.470   1.7899   43.953   2.7794   44.987   2.2560 -1.033333 3.579728 
1 1 1  -12  -24    5 o   12.982   3.5771   13.421   5.4197   12.543   4.6701 0.8774538 7.154222 
1 1 1  -12  -24    6 o   32.912   2.5624   32.977   4.2321   32.847   2.8900 0.1300354 5.124752 
1 1 1  -12  -24    7 o   57.249   2.4022   58.612   4.1360   55.886   2.4446 2.725338 4.804464 
1 1 1  -12  -24    8 o   41.893   2.4584   43.409   4.0753   40.377   2.7508 3.032001 4.916788 
1 1 1  -12  -24    9 o   72.373   2.8835   72.743   4.9036   72.002   3.0351 0.7410660 5.766919 
1 1 1  -12  -24   10 o   49.327   2.0257   49.693   3.0538   48.960   2.6622 0.7329750 4.051349 
1 1 1  -12  -24   11 o   13.424   3.5656   17.268   5.7868   9.5789   4.1674 7.689507 7.131243 
1 1 1  -12  -24   12 o   28.262   2.6145   27.525   4.2190   28.999   3.0890 -1.473658 5.228906 
1 1 1  -12  -24   13 f   20.764   3.4534   22.533   5.1377   18.996   4.6160 3.536720 6.906729 
1 1 1  -12  -24   14 o   18.875   4.2637   21.183   6.9387   16.566   4.9569 4.616602 8.527402 
1 1 1  -12  -24   15 o   17.062   4.7234   18.914   6.8360   15.210   6.5201 3.703965 9.446795 
1 1 1  -12  -23    1 o   26.382   3.1367  ?   ?    26.382   3.1367      ?      ? 
1 1 1  -12  -23    2 f   94.418   3.1520   98.658   5.1082   90.178   3.6940 8.479439 6.303939 
1 1 1  -12  -23    3 o   74.847   2.6068   74.409   4.4571   75.285   2.7048 -0.8761215 5.213549 
1 1 1  -12  -23    4 o   47.442   1.8050   46.161   2.8394   48.724   2.2293 -2.562847 3.609973 
1 1 1  -12  -23    5 o   47.130   2.1864   48.834   3.5711   45.426   2.5235 3.407455 4.372761 
1 1 1  -12  -23    6 o   77.921   2.7670   80.240   4.6854   75.603   2.9449 4.637375 5.534056 
1 1 1  -12  -23    7 o   46.338   1.7691   45.540   2.7407   47.136   2.2378 -1.595959 3.538263 
1 1 1  -12  -23    8 f   38.517   2.2430   42.345   3.6619   34.689   2.5913 7.655716 4.486041 
1 1 1  -12  -23    9 o   55.665   2.5051   54.076   4.4005   57.254   2.3954 -3.178139 5.010251 
1 1 1  -12  -23   10 o   11.790   3.3549   10.813   4.9517   12.767   4.5279 -1.954273 6.709782 
1 1 1  -12  -23   11 o   26.885   2.6834   28.166   4.2217   25.605   3.3136 2.560429 5.366773 
1 1 1  -12  -23   12 o   15.941   3.3745   14.312   5.3659   17.571   4.0936 -3.259408 6.749097 
1 1 1  -12  -23   13 f   13.495   3.4842   13.415   5.2714   13.575   4.5574 -0.1597948 6.968304 
1 1 1  -12  -23   14 o   12.383   3.7425   13.459   5.2739   11.307   5.3114 2.151767 7.484996 
1 1 1  -12  -23   15 o   18.248   5.3516   16.202   6.4545   20.295   8.5382 -4.093163 10.70329 
1 1 1  -12  -23   16 o   26.830   5.4812   31.899   6.9522   21.760   8.4758 10.13873 10.96233 
1 1 1  -12  -22    1 o   39.690   2.4589  ?   ?    39.690   2.4589      ?      ? 
1 1 1  -12  -22    2 o   58.903   2.3157   57.462   3.9740   60.343   2.3785 -2.881756 4.631440 
1 1 1  -12  -22    3 o   78.426   2.6183   79.135   4.7038   77.716   2.3011 1.418823 5.236533 
1 1 1  -12  -22    4 o   72.209   2.5524   72.560   4.3843   71.859   2.6149 0.7009964 5.104815 
1 1 1  -12  -22    5 o  106.459   3.4941  109.635   5.9787  103.283   3.6183 6.351593 6.988295 
1 1 1  -12  -22    6 o   91.503   2.9902   95.127   5.1486   87.879   3.0426 7.248596 5.980426 
1 1 1  -12  -22    7 o   20.354   3.3930   19.019   5.7811   21.689   3.5540 -2.669533 6.786099 
1 1 1  -12  -22    8 o   30.538   2.4678   31.229   4.1966   29.847   2.5977 1.382275 4.935569 
1 1 1  -12  -22    9 o   22.501   3.0444   23.049   5.3035   21.953   2.9909 1.096214 6.088765 
1 1 1  -12  -22   10 o   31.142   2.3002   33.424   3.8441   28.861   2.5270 4.563236 4.600355 
1 1 1  -12  -22   11 o   26.542   2.3444   26.069   3.9127   27.016   2.5839 -0.9464970 4.688849 
1 1 1  -12  -22   12 o   17.076   3.5056   22.375   5.5168   11.776   4.3268 10.59953 7.011141 
1 1 1  -12  -22   13 o   17.751   3.2647   15.514   5.3258   19.988   3.7773 -4.473988 6.529327 
1 1 1  -12  -22   14 o   13.609   3.9338   13.914   5.2649   13.305   5.8465 0.6091795 7.867663 
1 1 1  -12  -22   15 o   16.239   4.9123   15.949   6.3111   16.529   7.5294 -0.5803051 9.824586 
1 1 1  -12  -22   16 o   12.212   3.9672   12.176   5.7134   12.248   5.5055 -0.7215023E-01 7.934345 
1 1 1  -12  -22   17 o   16.042   4.3485   17.789   6.2007   14.295   6.0984 3.494491 8.697070 
1 1 1  -12  -21    1 o   86.649   2.9236  ?   ?    86.649   2.9236      ?      ? 
1 1 1  -12  -21    2 o   55.390   2.1858   58.360   3.6357   52.419   2.4276 5.940884 4.371649 
1 1 1  -12  -21    3 o   62.959   2.1335   66.901   3.6774   59.018   2.1642 7.882275 4.267005 
1 1 1  -12  -21    4 o   12.773   3.4725   13.049   5.3279   12.496   4.4549 0.5524588 6.944967 
1 1 1  -12  -21    5 o   41.645   1.9976   45.086   3.0725   38.203   2.5536 6.882187 3.995127 
1 1 1  -12  -21    6 o   44.875   2.1665   46.521   3.5949   43.229   2.4189 3.291985 4.332964 
1 1 1  -12  -21    7 o   46.866   2.1299   48.957   3.6334   44.776   2.2236 4.181057 4.259779 
1 1 1  -12  -21    8 o   20.958   3.1409   21.669   5.4386   20.246   3.1438 1.422710 6.281821 
1 1 1  -12  -21    9 o   21.607   3.1060   20.011   5.5126   23.202   2.8635 -3.190107 6.211939 
1 1 1  -12  -21   10 o   12.195   3.2970   13.510   5.2095   10.880   4.0426 2.629789 6.593997 
1 1 1  -12  -21   11 o   13.748   3.1709   11.810   4.8555   15.686   4.0795 -3.876174 6.341780 
1 1 1  -12  -21   12 o   22.046   3.0927   22.119   4.4731   21.974   4.2720 0.1451817 6.185355 
1 1 1  -12  -21   13 o   21.145   3.8845   20.360   4.8671   21.931   6.0554 -1.570753 7.769002 
1 1 1  -12  -21   14 o   26.261   3.6468   30.183   3.4200   22.339   6.4422 7.844282 7.293694 
1 1 1  -12  -21   15 o   35.899   2.9604   38.639   3.3495   33.159   4.8822 5.480713 5.920751 
1 1 1  -12  -21   16 o   15.985   4.2606   15.482   5.9313   16.488   6.1181 -1.006053 8.521231 
1 1 1  -12  -21   17 o   23.478   4.2009   26.362   5.4186   20.595   6.4208 5.767372 8.401700 
1 1 1  -12  -21   18 o   15.046   4.7460   11.895   5.3284   18.197   7.8554 -6.302146 9.492060 
1 1 1  -12  -20    1 o   69.179   3.0487  ?   ?    69.179   3.0487      ?      ? 
1 1 1  -12  -20    2 o  177.653   5.2865  ?   ?   177.653   5.2865      ?      ? 
1 1 1  -12  -20    3 o   64.687   2.3615   64.216   4.1174   65.159   2.3137 -0.9434738 4.722939 
1 1 1  -12  -20    4 o  104.083   3.4582  102.074   6.2075  106.092   3.0501 -4.017784 6.916392 
1 1 1  -12  -20    5 o  123.631   3.8714  123.151   6.9769  124.110   3.3576 -0.9589386 7.742757 
1 1 1  -12  -20    6 o   44.787   2.1642   46.279   3.7154   43.295   2.2204 2.984020 4.328321 
1 1 1  -12  -20    7 o   29.656   2.3700   28.863   4.1112   30.449   2.3592 -1.585690 4.740051 
1 1 1  -12  -20    8 o   19.761   3.0851   19.144   5.4358   20.378   2.9193 -1.234341 6.170147 
1 1 1  -12  -20    9 o   33.744   2.1681   34.229   3.7175   33.259   2.2322 0.9693947 4.336187 
1 1 1  -12  -20   10 o   38.855   2.0985   38.967   3.6166   38.743   2.1297 0.2232933 4.197072 
1 1 1  -12  -20   11 o   43.657   1.8661   43.555   3.0793   43.759   2.1089 -0.2039680 3.732253 
1 1 1  -12  -20   12 o   16.741   3.0654   16.806   4.9340   16.676   3.6389 0.1309242 6.130712 
1 1 1  -12  -20   13 o   9.8644   3.2901   9.8349   4.5777   9.8938   4.7268 -0.5894852E-01 6.580143 
1 1 1  -12  -20   14 o   36.623   2.6397   36.558   3.1214   36.688   4.2579 -0.1294136 5.279486 
1 1 1  -12  -20   15 o   13.309   3.8270   13.006   5.0583   13.611   5.7444 -0.6047497 7.654052 
1 1 1  -12  -20   16 o   21.303   4.0322   24.763   5.2291   17.843   6.1392 6.919945 8.064381 
1 1 1  -12  -20   17 o   26.488   3.7283   29.223   4.5978   23.753   5.8703 5.470299 7.456552 
1 1 1  -12  -20   18 o   42.249   3.4027   45.890   4.0902   38.608   5.4391 7.281631 6.805379 
1 1 1  -12  -20   19 o   19.058   4.3629   21.794   6.0048   16.321   6.3310 5.473692 8.725780 
1 1 1  -12  -19    1 o   91.573   3.2440  ?   ?    91.573   3.2440      ?      ? 
1 1 1  -12  -19    2 f  119.351   3.7618  ?   ?   119.351   3.7618      ?      ? 
1 1 1  -12  -19    3 o  115.857   3.7965  113.942   6.7468  117.772   3.4835 -3.829979 7.593075 
1 1 1  -12  -19    4 o   21.898   2.8932   25.064   4.6423   18.731   3.4542 6.333401 5.786423 
1 1 1  -12  -19    5 o   69.630   2.4018   70.049   4.1875   69.211   2.3538 0.8376312 4.803685 
1 1 1  -12  -19    6 o   42.678   2.2004   44.304   3.8159   41.053   2.1922 3.251076 4.400840 
1 1 1  -12  -19    7 o   52.118   2.1267   53.023   3.6697   51.213   2.1506 1.809845 4.253446 
1 1 1  -12  -19    8 o   59.502   2.1062   61.937   3.5414   57.067   2.2809 4.870014 4.212309 
1 1 1  -12  -19    9 o   46.285   1.8819   48.808   3.1588   43.762   2.0463 5.046009 3.763735 
1 1 1  -12  -19   10 o   22.666   2.4081   25.913   3.6770   19.420   3.1104 6.493149 4.816155 
1 1 1  -12  -19   11 o   37.324   1.8510   37.178   2.9858   37.471   2.1887 -0.2927513 3.702032 
1 1 1  -12  -19   12 o   44.784   2.3208   47.117   3.1045   42.450   3.4507 4.667206 4.641679 
1 1 1  -12  -19   13 o   55.894   2.4752   58.142   3.3782   53.646   3.6186 4.495491 4.950348 
1 1 1  -12  -19   14 o   36.952   2.5179   36.181   2.9828   37.723   4.0574 -1.542183 5.035802 
1 1 1  -12  -19   15 f   11.931   3.5648   14.314   5.4585   9.5486   4.5864 4.765697 7.129557 
1 1 1  -12  -19   16 o   23.274   3.6007   28.757   3.5174   17.791   6.2840 10.96662 7.201454 
1 1 1  -12  -19   17 o   41.512   3.9427   40.701   4.2991   42.324   6.6104 -1.622925 7.885432 
1 1 1  -12  -19   18 o   49.122   3.4261   51.906   4.9880   46.338   4.6981 5.567913 6.852191 
1 1 1  -12  -19   19 o   22.540   4.5840   25.006   6.4845   20.075   6.4809 4.930899 9.167928 
1 1 1  -12  -19   20 o   21.334   4.6234   25.865   6.7590   16.804   6.3103 9.061260 9.246843 
1 1 1  -12  -18    1 o   66.050   2.2248  ?   ?    66.050   2.2248      ?      ? 
1 1 1  -12  -18    2 o  118.795   4.7552  ?   ?   118.795   4.7552      ?      ? 
1 1 1  -12  -18    3 o  149.235   4.8560  147.096   8.7376  151.374   4.2401 -4.278336 9.712058 
1 1 1  -12  -18    4 o   76.474   2.5191   81.052   4.2648   71.897   2.6823 9.154839 5.038155 
1 1 1  -12  -18    5 o   91.058   2.9341   89.076   5.1746   93.041   2.7674 -3.964645 5.868122 
1 1 1  -12  -18    6 o   46.674   2.1995   44.485   3.4866   48.863   2.6824 -4.378208 4.399048 
1 1 1  -12  -18    7 o   43.090   2.0944   43.955   3.6676   42.226   2.0235 1.729763 4.188724 
1 1 1  -12  -18    8 o   38.403   1.9230   40.443   3.2918   36.362   1.9888 4.081169 3.845984 
1 1 1  -12  -18    9 o   69.705   2.5275   69.912   4.1224   69.497   2.9257 0.4151840 5.055101 
1 1 1  -12  -18   10 f   42.920   1.7953   44.297   2.8798   41.542   2.1448 2.754520 3.590688 
1 1 1  -12  -18   11 o   43.528   1.7901   45.195   2.9520   41.860   2.0258 3.335407 3.580280 
1 1 1  -12  -18   12 o   25.373   2.7162   25.076   3.6265   25.670   4.0445 -0.5942287 5.432302 
1 1 1  -12  -18   13 o   20.338   3.2991   13.862   4.8808   26.813   4.4400 -12.95135 6.598199 
1 1 1  -12  -18   14 o   35.764   2.5296   38.690   2.7613   32.838   4.2393 5.851887 5.059275 
1 1 1  -12  -18   15 o   34.482   2.9532   37.424   3.3444   31.540   4.8683 5.884733 5.906389 
1 1 1  -12  -18   16 o   39.120   2.8153   43.622   2.9418   34.619   4.8009 9.002708 5.630516 
1 1 1  -12  -18   17 f   31.093   3.0182   30.626   4.0304   31.560   4.4937 -0.9336300 6.036328 
1 1 1  -12  -18   18 o   24.412   3.7145   22.882   5.5058   25.943   4.9877 -3.060394 7.429067 
1 1 1  -12  -18   19 o   32.133   3.3381   31.176   4.6761   33.090   4.7652 -1.913839 6.676288 
1 1 1  -12  -18   20 o   19.725   4.7810   18.078   6.4320   21.373   7.0755 -3.294611 9.562061 
1 1 1  -12  -18   21 f   34.014   3.9672   34.255   5.1224   33.772   6.0593 0.4834442 7.934354 
1 1 1  -12  -17    1 o  155.005   5.2183  ?   ?   155.005   5.2183      ?      ? 
1 1 1  -12  -17    2 o   76.984   2.4463  ?   ?    76.984   2.4463      ?      ? 
1 1 1  -12  -17    3 o   74.445   2.5938  ?   ?    74.445   2.5938      ?      ? 
1 1 1  -12  -17    4 o   89.499   2.8172   88.622   4.6042   90.376   3.2477 -1.754478 5.634336 
1 1 1  -12  -17    5 o   63.933   2.1279   63.785   3.6024   64.081   2.2660 -0.2964592 4.255784 
1 1 1  -12  -17    6 o  129.586   4.0179  128.298   7.1397  130.873   3.6874 -2.574600 8.035723 
1 1 1  -12  -17    7 o   93.499   3.2352   91.893   5.2195   95.105   3.8240 -3.211693 6.470421 
1 1 1  -12  -17    8 o   24.357   2.3513   25.726   4.0197   22.988   2.4405 2.738319 4.702552 
1 1 1  -12  -17    9 o   91.735   3.1776   92.574   5.2937   90.897   3.5165 1.676857 6.355289 
1 1 1  -12  -17   10 o   14.193   3.2076   15.040   5.3253   13.346   3.5772 1.693487 6.415257 
1 1 1  -12  -17   11 o   61.160   1.9415   63.044   3.0939   59.276   2.3463 3.768257 3.882978 
1 1 1  -12  -17   12 o   63.984   2.4201   64.276   3.2320   63.692   3.6030 0.5834808 4.840168 
1 1 1  -12  -17   13 o   15.083   3.3669   12.095   4.5988   18.072   4.9190 -5.977160 6.733860 
1 1 1  -12  -17   14 o   54.874   2.4273   57.176   2.9002   52.573   3.8930 4.602379 4.854593 
1 1 1  -12  -17   15 o   41.757   2.5193   42.869   2.8495   40.645   4.1555 2.224773 5.038614 
1 1 1  -12  -17   16 o   24.633   3.3224   21.416   4.9827   27.850   4.3961 -6.434267 6.644767 
1 1 1  -12  -17   17 o   19.833   3.6737   20.942   4.3589   18.724   5.9147 2.218525 7.347360 
1 1 1  -12  -17   18 o   35.991   3.0478   34.764   4.4096   37.217   4.2085 -2.453003 6.095535 
1 1 1  -12  -17   19 o   34.413   3.8630   39.020   4.8921   29.806   5.9798 9.213921 7.725974 
1 1 1  -12  -17   20 o   18.785   4.0807   25.197   5.9130   12.373   5.6254 12.82392 8.161459 
1 1 1  -12  -17   21 o   39.948   3.8554   46.068   4.7245   33.829   6.0938 12.23917 7.710729 
1 1 1  -12  -17   22 o   15.641   4.2840   16.496   6.3065   14.786   5.7998 1.710474 8.567935 
1 1 1  -12  -16    1 o   39.588   1.8710  ?   ?    39.588   1.8710      ?      ? 
1 1 1  -12  -16    2 o   40.083   1.8261  ?   ?    40.083   1.8261      ?      ? 
1 1 1  -12  -16    3 o   95.201   2.7784  ?   ?    95.201   2.7784      ?      ? 
1 1 1  -12  -16    4 o   46.518   1.5892   44.804   2.6021   48.232   1.8252 -3.428226 3.178396 
1 1 1  -12  -16    5 o   38.680   1.5173   37.378   2.5069   39.981   1.7101 -2.603024 3.034671 
1 1 1  -12  -16    6 o   81.284   2.1633   80.749   3.6086   81.818   2.3871 -1.069191 4.326689 
1 1 1  -12  -16    7 o   21.621   2.2809   20.900   3.9800   22.342   2.2293 -1.441980 4.561791 
1 1 1  -12  -16    8 o   37.982   1.5742   38.874   2.5544   37.090   1.8407 1.783417 3.148492 
1 1 1  -12  -16    9 o   45.999   1.5014   45.727   2.3667   46.271   1.8480 -0.5438690 3.002736 
1 1 1  -12  -16   10 o   27.110   1.9239   24.804   3.4260   29.415   1.7515 -4.610806 3.847765 
1 1 1  -12  -16   11 o   84.999   3.0275   84.612   4.3778   85.387   4.1830 -0.7758026 6.055007 
1 1 1  -12  -16   12 o   54.720   2.1439   54.498   2.9021   54.941   3.1564 -0.4434471 4.287802 
1 1 1  -12  -16   13 o   32.092   2.3229   33.230   2.6426   30.954   3.8211 2.275423 4.645864 
1 1 1  -12  -16   14 o   13.912   3.3611   15.071   4.5097   12.753   4.9851 2.317315 6.722238 
1 1 1  -12  -16   15 o   39.068   2.3631   40.107   2.6946   38.029   3.8827 2.078026 4.726111 
1 1 1  -12  -16   16 o   37.335   2.2333   38.377   2.7705   36.292   3.5036 2.084774 4.466621 
1 1 1  -12  -16   17 o   18.966   3.7492   16.378   5.3484   21.554   5.2555 -5.176319 7.498391 
1 1 1  -12  -16   18 o   13.222   3.7002   13.994   4.9353   12.450   5.5144 1.544588 7.400366 
1 1 1  -12  -16   19 o   61.262   3.7322   63.797   5.5470   58.727   4.9948 5.070034 7.464423 
1 1 1  -12  -16   20 f   34.287   3.5791   35.708   5.0792   32.866   5.0440 2.842648 7.158245 
1 1 1  -12  -16   21 o   16.653   3.9429   21.865   6.1599   11.441   4.9235 10.42460 7.885799 
1 1 1  -12  -16   22 o   16.618   4.7536   13.655   6.0914   19.581   7.2996 -5.926627 9.507292 
1 1 1  -12  -16   23 o   16.922   4.5770   19.186   7.0679   14.658   5.8172 4.527327 9.153974 
1 1 1  -12  -15    1 o  178.141   5.8974  ?   ?   178.141   5.8974      ?      ? 
1 1 1  -12  -15    2 o  144.142   4.1109  ?   ?   144.142   4.1109      ?      ? 
1 1 1  -12  -15    3 o   82.216   2.6305  ?   ?    82.216   2.6305      ?      ? 
1 1 1  -12  -15    4 o  133.694   3.8336  ?   ?   133.694   3.8336      ?      ? 
1 1 1  -12  -15    5 o  154.172   3.9974  151.073   6.3670  157.271   4.8352 -6.197891 7.994874 
1 1 1  -12  -15    6 o  125.585   3.3284  125.555   5.5967  125.616   3.6042 -0.6091309E-01 6.656809 
1 1 1  -12  -15    7 o   63.665   1.8261   62.757   2.8963   64.572   2.2250 -1.814697 3.652242 
1 1 1  -12  -15    8 o  103.288   2.7762  104.507   4.2570  102.068   3.5648 2.438797 5.552479 
1 1 1  -12  -15    9 o   96.407   2.4749  100.537   3.8272   92.277   3.1389 8.260780 4.949708 
1 1 1  -12  -15   10 o   80.463   2.0621   82.970   3.2326   77.955   2.5611 5.015022 4.124137 
1 1 1  -12  -15   11 o   33.166   1.8040   29.744   2.4091   36.588   2.6859 -6.843796 3.608031 
1 1 1  -12  -15   12 o   84.933   2.6684   84.149   3.7534   85.716   3.7937 -1.567093 5.336724 
1 1 1  -12  -15   13 o   16.260   3.0499   16.094   3.7042   16.427   4.8464 -0.3326759 6.099898 
1 1 1  -12  -15   14 o   40.775   2.3361   44.450   2.8354   37.099   3.7135 7.350117 4.672176 
1 1 1  -12  -15   15 o   26.658   2.7491   25.756   3.6627   27.559   4.1007 -1.802895 5.498260 
1 1 1  -12  -15   16 o   66.180   3.0222   67.851   3.8077   64.509   4.6943 3.342499 6.044404 
1 1 1  -12  -15   17 o   17.380   3.6603   15.976   4.7282   18.784   5.5888 -2.807963 7.320593 
1 1 1  -12  -15   18 o   28.790   2.9386   27.599   3.4014   29.981   4.7929 -2.381681 5.877162 
1 1 1  -12  -15   19 o   21.036   4.1737   23.205   5.4728   18.866   6.3030 4.339075 8.347416 
1 1 1  -12  -15   20 o   23.108   3.7751   32.267   5.1856   13.948   5.4878 18.31896 7.550217 
1 1 1  -12  -15   21 o   13.148   3.8325   12.671   5.5168   13.624   5.3213 -0.9528856 7.664970 
1 1 1  -12  -15   22 o   12.576   3.7054   12.533   5.3122   12.619   5.1673 -0.8633232E-01 7.410780 
1 1 1  -12  -15   23 o   14.712   4.1910   16.027   6.2459   13.397   5.5897 2.629993 8.381904 
1 1 1  -12  -15   24 o   14.089   6.0380   14.089   6.0380  ?   ?       ?      ? 
1 1 1  -12  -14    1 o  107.982   2.9500  103.571   4.9754  112.394   3.1709 -8.822769 5.899934 
1 1 1  -12  -14    2 o  142.463   4.6555  ?   ?   142.463   4.6555      ?      ? 
1 1 1  -12  -14    3 o   43.039   1.6684  ?   ?    43.039   1.6684      ?      ? 
1 1 1  -12  -14    4 o   33.038   1.7328  ?   ?    33.038   1.7328      ?      ? 
1 1 1  -12  -14    5 o   66.751   2.1903  ?   ?    66.751   2.1903      ?      ? 
1 1 1  -12  -14    6 o   69.136   1.8634   68.845   3.0435   69.426   2.1508 -0.5809174 3.726804 
1 1 1  -12  -14    7 o   89.284   2.4241   89.961   4.0297   88.607   2.6957 1.354538 4.848173 
1 1 1  -12  -14    8 o  128.955   3.3091  133.684   5.1235  124.227   4.1892 9.457649 6.618108 
1 1 1  -12  -14    9 o   55.246   1.6346   54.257   2.7009   56.235   1.8420 -1.978401 3.269251 
1 1 1  -12  -14   10 o   67.550   1.7429   70.343   2.7595   64.758   2.1298 5.585716 3.485821 
1 1 1  -12  -14   11 o   40.864   1.7272   40.685   2.1302   41.043   2.7193 -0.3585739 3.454345 
1 1 1  -12  -14   12 o   43.152   1.6384   41.189   2.1945   45.115   2.4333 -3.926773 3.276721 
1 1 1  -12  -14   13 o   95.330   2.8581   93.714   3.8214   96.947   4.2512 -3.232529 5.716270 
1 1 1  -12  -14   14 o   66.627   2.1763   68.915   3.1833   64.339   2.9685 4.575737 4.352646 
1 1 1  -12  -14   15 o   10.987   3.0497   9.6990   3.8160   12.276   4.7583 -2.576504 6.099436 
1 1 1  -12  -14   16 o   63.029   2.7532   70.816   3.4202   55.241   4.3155 15.57448 5.506478 
1 1 1  -12  -14   17 o   41.801   3.0281   54.817   2.8486   28.784   5.3445 26.03338 6.056229 
1 1 1  -12  -14   18 o   45.049   2.7007   49.756   3.2811   40.342   4.2907 9.414150 5.401453 
1 1 1  -12  -14   19 o   31.939   2.5493   33.401   2.9609   30.476   4.1507 2.924959 5.098546 
1 1 1  -12  -14   20 o   18.570   4.6564   17.311   6.2843   19.830   6.8728 -2.519323 9.312765 
1 1 1  -12  -14   21 o   24.291   3.6032   25.685   5.0597   22.898   5.1315 2.786266 7.206456 
1 1 1  -12  -14   22 o   24.724   3.6171   28.355   4.6614   21.092   5.5320 7.263193 7.234107 
1 1 1  -12  -14   23 o   13.440   3.9516   13.564   5.6071   13.316   5.5697 0.2478809 7.903247 
1 1 1  -12  -14   24 o   13.379   3.8550   15.448   5.7713   11.310   5.1123 4.137835 7.709970 
1 1 1  -12  -13    1 o  146.847   3.6450  134.979   5.9191  158.716   4.2555 -23.73711 7.290088 
1 1 1  -12  -13    2 o  163.705   4.8495  ?   ?   163.705   4.8495      ?      ? 
1 1 1  -12  -13    3 o   60.618   2.4160  ?   ?    60.618   2.4160      ?      ? 
1 1 1  -12  -13    4 o  174.870   5.1548  ?   ?   174.870   5.1548      ?      ? 
1 1 1  -12  -13    5 o  165.435   4.8558  ?   ?   165.435   4.8558      ?      ? 
1 1 1  -12  -13    6 o  163.866   4.3818  169.296   7.2943  158.436   4.8574 10.86003 8.763657 
1 1 1  -12  -13    7 o  110.128   2.8624  111.405   4.7915  108.852   3.1331 2.553001 5.724876 
1 1 1  -12  -13    8 o  115.167   2.9134  115.475   4.7326  114.860   3.3990 0.6145020 5.826725 
1 1 1  -12  -13    9 o   63.676   1.6997   63.552   2.7125   63.800   2.0488 -0.2480202 3.399328 
1 1 1  -12  -13   10 o  107.648   2.7822  109.267   4.4602  106.029   3.3270 3.238289 5.564325 
1 1 1  -12  -13   11 o   87.438   3.1224   94.349   3.8884   80.528   4.8866 13.82087 6.244866 
1 1 1  -12  -13   12 o   57.979   2.0423   58.118   2.4938   57.841   3.2350 0.2774391 4.084676 
1 1 1  -12  -13   13 o   59.627   2.4069   63.805   2.5755   55.449   4.0669 8.355320 4.813860 
1 1 1  -12  -13   14 o   74.826   2.8192   81.287   3.2009   68.365   4.6417 12.92117 5.638331 
1 1 1  -12  -13   15 o   68.918   2.6406   65.467   3.1164   72.370   4.2638 -6.903381 5.281276 
1 1 1  -12  -13   16 o   31.576   2.0921   29.164   2.1845   33.988   3.5688 -4.824320 4.184270 
1 1 1  -12  -13   17 o   46.800   2.0924   46.395   2.2347   47.204   3.5383 -0.8090897 4.184888 
1 1 1  -12  -13   18 o   42.321   2.3840   44.534   2.9578   40.109   3.7396 4.424892 4.767954 
1 1 1  -12  -13   19 o   33.625   2.4678   34.484   3.3318   32.767   3.6413 1.716637 4.935581 
1 1 1  -12  -13   20 o   27.623   2.9223   27.441   4.1813   27.806   4.0836 -0.3650284 5.844601 
1 1 1  -12  -13   21 o   27.819   3.2498   31.218   4.0636   24.421   5.0725 6.797188 6.499505 
1 1 1  -12  -13   22 o   35.994   3.7118   39.406   4.4960   32.581   5.9073 6.825016 7.423576 
1 1 1  -12  -13   23 o   24.329   3.9666   32.440   4.3433   16.219   6.6388 16.22016 7.933297 
1 1 1  -12  -13   24 o   17.085   4.2244   17.767   6.0857   16.402   5.8606 1.365269 8.448838 
1 1 1  -12  -13   25 o   15.291   5.9095   15.291   5.9095  ?   ?       ?      ? 
1 1 1  -12  -12    1 o   41.975   1.3577   36.875   2.2485   47.075   1.5223 -10.19974 2.715373 
1 1 1  -12  -12    2 o   81.148   2.2376   77.510   3.5978   84.786   2.6613 -7.276283 4.475115 
1 1 1  -12  -12    3 o   68.031   2.1635  ?   ?    68.031   2.1635      ?      ? 
1 1 1  -12  -12    4 o  161.623   4.9660  ?   ?   161.623   4.9660      ?      ? 
1 1 1  -12  -12    5 o  156.115   5.6726  ?   ?   156.115   5.6726      ?      ? 
1 1 1  -12  -12    6 o   41.149   1.6113  ?   ?    41.149   1.6113      ?      ? 
1 1 1  -12  -12    7 o   28.023   1.2004   29.851   1.9186   26.195   1.4433 3.655474 2.400855 
1 1 1  -12  -12    8 o   74.772   1.8940   75.477   3.0847   74.067   2.1987 1.410095 3.788035 
1 1 1  -12  -12    9 o  106.007   2.6933  107.457   4.4056  104.558   3.0995 2.899071 5.386673 
1 1 1  -12  -12   10 o   54.946   1.5330   57.930   2.4010   51.963   1.9066 5.967125 3.065970 
1 1 1  -12  -12   11 o   61.075   1.8597   59.589   2.6356   62.561   2.6244 -2.972839 3.719387 
1 1 1  -12  -12   12 o  114.116   3.2715  113.076   4.8605  115.155   4.3802 -2.079613 6.543022 
1 1 1  -12  -12   13 o  197.857   8.2363  215.499   8.7909  180.216   13.931 35.28218 16.47252 
1 1 1  -12  -12   14 o   92.228   3.3375   94.486   4.0617   89.971   5.2971 4.515533 6.675065 
1 1 1  -12  -12   15 o   22.464   2.3413   20.580   2.9909   24.348   3.6029 -3.767494 4.682560 
1 1 1  -12  -12   16 o   13.200   2.9650   12.873   3.6775   13.527   4.6521 -0.6537924 5.930086 
1 1 1  -12  -12   17 o   85.723   3.3492   88.384   3.8222   83.062   5.5009 5.322205 6.698424 
1 1 1  -12  -12   18 o   55.403   2.3834   58.791   2.8375   52.015   3.8304 6.775635 4.766888 
1 1 1  -12  -12   19 o   53.644   2.2492   52.720   2.5227   54.569   3.7244 -1.848312 4.498363 
1 1 1  -12  -12   20 o   31.962   2.9598   29.529   4.6906   34.395   3.6112 -4.865965 5.919664 
1 1 1  -12  -12   21 o   15.122   3.7866   14.304   5.4406   15.940   5.2681 -1.635422 7.573133 
1 1 1  -12  -12   22 o   39.833   2.9085   42.837   3.8979   36.829   4.3180 6.007599 5.817088 
1 1 1  -12  -12   23 o   17.210   3.8679   21.534   5.6393   12.885   5.2955 8.648910 7.735875 
1 1 1  -12  -12   24 o   11.523   3.5442   10.871   4.9496   12.175   5.0742 -1.304053 7.088443 
1 1 1  -12  -12   25 o   14.440   4.3744   12.291   5.6006   16.589   6.7213 -4.298035 8.748835 
1 1 1  -12  -12   26 o   11.769   3.6597   12.072   5.3850   11.466   4.9575 0.6059132 7.319480 
1 1 1  -12  -11    1 o  144.594   4.0349  138.249   6.7135  150.938   4.4778 -12.68895 8.069813 
1 1 1  -12  -11    2 o   69.325   1.8850   64.545   3.1247   74.106   2.1093 -9.560608 3.769981 
1 1 1  -12  -11    3 o   27.875   1.4058  ?   ?    27.875   1.4058      ?      ? 
1 1 1  -12  -11    4 o   36.653   1.4756  ?   ?    36.653   1.4756      ?      ? 
1 1 1  -12  -11    5 o  170.087   5.0239  ?   ?   170.087   5.0239      ?      ? 
1 1 1  -12  -11    6 o   83.585   2.8448  ?   ?    83.585   2.8448      ?      ? 
1 1 1  -12  -11    7 o   94.405   2.9858  ?   ?    94.405   2.9858      ?      ? 
1 1 1  -12  -11    8 o   94.883   2.3611   96.868   3.8712   92.898   2.7044 3.970566 4.722264 
1 1 1  -12  -11    9 o   59.666   1.5634   59.406   2.5274   59.926   1.8410 -0.5199623 3.126793 
1 1 1  -12  -11   10 o   95.703   2.3672  101.479   3.8018   89.927   2.8215 11.55235 4.734419 
1 1 1  -12  -11   11 o  221.343   6.7189  231.505   9.4874  211.181   9.5166 20.32393 13.43786 
1 1 1  -12  -11   12 f   30.513   1.5129   26.411   2.1977   34.616   2.0796 -8.205078 3.025711 
1 1 1  -12  -11   13 o  106.500   3.8363  112.364   4.6380  100.636   6.1122 11.72792 7.672689 
1 1 1  -12  -11   14 o  106.078   3.9534  115.127   4.6068   97.029   6.4262 18.09860 7.906873 
1 1 1  -12  -11   15 o   71.668   2.4494   74.499   3.1531   68.837   3.7492 5.662338 4.898808 
1 1 1  -12  -11   16 o   51.236   2.0519   53.089   2.5495   49.384   3.2157 3.705162 4.103770 
1 1 1  -12  -11   17 o   58.645   2.1088   56.671   2.5754   60.618   3.3399 -3.946560 4.217531 
1 1 1  -12  -11   18 o   87.910   3.1687   88.950   3.7496   86.870   5.1092 2.080605 6.337438 
1 1 1  -12  -11   19 o   61.795   1.9935   59.405   2.8135   64.185   2.8250 -4.780762 3.987033 
1 1 1  -12  -11   20 o   24.308   2.7824   29.733   2.6573   18.883   4.8894 10.84954 5.564833 
1 1 1  -12  -11   21 o   48.301   2.7881   48.602   3.8150   48.000   4.0669 0.6019821 5.576234 
1 1 1  -12  -11   22 o   30.426   2.7864   31.718   3.9152   29.134   3.9659 2.583519 5.572854 
1 1 1  -12  -11   23 o   35.874   2.6541   37.108   3.8330   34.640   3.6721 2.467937 5.308155 
1 1 1  -12  -11   24 o   13.653   4.0869   10.132   4.7308   17.175   6.6658 -7.042479 8.173882 
1 1 1  -12  -11   25 o   16.484   4.1648   21.348   6.5956   11.620   5.0873 9.728368 8.329582 
1 1 1  -12  -11   26 o   11.736   3.6447   10.610   4.9717   12.863   5.3308 -2.252982 7.289450 
1 1 1  -12  -10    1 o  248.679   7.7684  231.893   11.717  265.466   10.203 -33.57291 15.53682 
1 1 1  -12  -10    2 o   95.646   2.7015   88.900   4.4922  102.392   3.0022 -13.49214 5.403044 
1 1 1  -12  -10    3 o  178.100   4.4874  172.015   7.1193  184.184   5.4647 -12.16916 8.974756 
1 1 1  -12  -10    4 o  136.940   3.9840  ?   ?   136.940   3.9840      ?      ? 
1 1 1  -12  -10    5 o   20.016   1.4976  ?   ?    20.016   1.4976      ?      ? 
1 1 1  -12  -10    6 o   77.509   2.6028  ?   ?    77.509   2.6028      ?      ? 
1 1 1  -12  -10    7 o   78.556   2.3530  ?   ?    78.556   2.3530      ?      ? 
1 1 1  -12  -10    8 o   77.339   2.4580  ?   ?    77.339   2.4580      ?      ? 
1 1 1  -12  -10    9 o   78.923   1.9580   86.398   3.0173   71.449   2.4962 14.94949 3.916070 
1 1 1  -12  -10   10 o   46.392   1.2224   48.739   1.9691   44.044   1.4490 4.694443 2.444803 
1 1 1  -12  -10   11 o   43.954   1.4533   42.655   1.9294   45.253   2.1738 -2.597469 2.906538 
1 1 1  -12  -10   12 o   49.112   1.5315   48.681   2.1037   49.544   2.2262 -0.8628807 3.062952 
1 1 1  -12  -10   13 o   44.708   1.6476   43.641   2.0571   45.775   2.5741 -2.134712 3.295124 
1 1 1  -12  -10   14 o  117.761   4.9476  132.689   5.2748  102.834   8.3720 29.85533 9.895136 
1 1 1  -12  -10   15 o  128.044   4.2152  129.578   5.2578  126.510   6.5900 3.067780 8.430429 
1 1 1  -12  -10   16 o   55.418   2.0190   55.433   2.5920   55.403   3.0962 0.2999115E-01 4.037928 
1 1 1  -12  -10   17 o  101.979   3.5341   99.907   4.1924  104.052   5.6907 -4.145157 7.068249 
1 1 1  -12  -10   18 o   64.732   2.2587   65.087   2.8610   64.376   3.4960 0.7111053 4.517498 
1 1 1  -12  -10   19 o   43.802   1.8881   43.398   2.3029   44.206   2.9927 -0.8076897 3.776234 
1 1 1  -12  -10   20 o   29.522   2.0469   30.409   2.2558   28.635   3.4163 1.773401 4.093867 
1 1 1  -12  -10   21 o   46.183   2.3742   47.269   3.5867   45.098   3.1119 2.170132 4.748449 
1 1 1  -12  -10   22 o   29.299   2.9613   32.135   4.3417   26.462   4.0282 5.672756 5.922534 
1 1 1  -12  -10   23 o   31.833   2.7756   28.081   4.1855   35.586   3.6466 -7.504864 5.551262 
1 1 1  -12  -10   24 o   15.334   3.7777   12.392   5.2388   18.277   5.4442 -5.885133 7.555445 
1 1 1  -12  -10   25 o   24.492   4.0491   22.312   6.4211   26.672   4.9346 -4.359608 8.098261 
1 1 1  -12  -10   26 o   41.492   3.1698   43.119   4.2494   39.865   4.7047 3.254105 6.339684 
1 1 1  -12  -10   27 o   15.310   4.0605   13.102   5.6098   17.518   5.8721 -4.416568 8.121031 
1 1 1  -12   -9    1 o  152.400   6.5453  ?   ?   152.400   6.5453      ?      ? 
1 1 1  -12   -9    2 o  200.023   7.8638  ?   ?   200.023   7.8638      ?      ? 
1 1 1  -12   -9    3 o   20.273   1.0164   18.421   1.4797   22.125   1.3938 -3.704020 2.032729 
1 1 1  -12   -9    4 o   19.208   1.4827  ?   ?    19.208   1.4827      ?      ? 
1 1 1  -12   -9    5 o   71.856   3.0514  ?   ?    71.856   3.0514      ?      ? 
1 1 1  -12   -9    6 o   33.767   1.9875  ?   ?    33.767   1.9875      ?      ? 
1 1 1  -12   -9    7 o  159.342   4.3612  ?   ?   159.342   4.3612      ?      ? 
1 1 1  -12   -9    8 o  168.125   5.0033  ?   ?   168.125   5.0033      ?      ? 
1 1 1  -12   -9    9 o   96.491   3.0225  ?   ?    96.491   3.0225      ?      ? 
1 1 1  -12   -9   10 o   32.063   0.9419   31.628   1.5637   32.497   1.0503 -0.8685055 1.883719 
1 1 1  -12   -9   11 o   52.438   1.3753   53.632   2.0873   51.244   1.7914 2.388050 2.750641 
1 1 1  -12   -9   12 o  105.993   3.4906  112.146   4.2479   99.840   5.5402 12.30677 6.981269 
1 1 1  -12   -9   13 o   51.718   1.6121   51.778   2.1354   51.658   2.4157 0.1198044 3.224188 
1 1 1  -12   -9   14 o  103.674   3.4790  115.556   4.2659   91.793   5.4970 23.76295 6.958038 
1 1 1  -12   -9   15 o  124.328   3.5701  122.439   5.2240  126.216   4.8675 -3.776543 7.140245 
1 1 1  -12   -9   16 o   14.896   2.4921   13.593   3.7752   16.199   3.2543 -2.606374 4.984253 
1 1 1  -12   -9   17 o  114.699   3.8835  118.864   4.8997  110.534   6.0266 8.330055 7.767042 
1 1 1  -12   -9   18 o   57.468   2.0404   57.837   2.4792   57.098   3.2414 0.7390862 4.080831 
1 1 1  -12   -9   19 o   45.519   1.8820   46.044   2.1456   44.995   3.0925 1.048702 3.763927 
1 1 1  -12   -9   20 o   26.226   2.2873   24.385   2.9529   28.067   3.4939 -3.682096 4.574570 
1 1 1  -12   -9   21 o   27.769   2.3293   26.962   2.5276   28.576   3.9132 -1.613958 4.658526 
1 1 1  -12   -9   22 o   16.517   4.0010   18.810   5.4930   14.224   5.8187 4.586144 8.001927 
1 1 1  -12   -9   23 o   64.120   2.9385   61.998   4.3082   66.242   3.9972 -4.244293 5.876910 
1 1 1  -12   -9   24 o   22.126   4.0411   22.166   6.0743   22.087   5.3316 0.7826424E-01 8.082262 
1 1 1  -12   -9   25 o   16.939   3.9477   18.503   5.8104   15.376   5.3457 3.127048 7.895370 
1 1 1  -12   -9   26 o   19.665   4.0893   19.738   6.0291   19.593   5.5261 0.1445732 8.178507 
1 1 1  -12   -9   27 f   13.652   4.0986   15.240   6.3808   12.065   5.1458 3.175205 8.197164 
1 1 1  -12   -8    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -8    2 o  243.105   9.6092  293.238   13.525  192.972   13.654 100.2668 19.21846 
1 1 1  -12   -8    3 f   56.509   1.6019   51.665   2.6789   61.354   1.7571 -9.688908 3.203746 
1 1 1  -12   -8    4 o  100.089   2.6322  108.049   4.2203   92.129   3.1469 15.91982 5.264419 
1 1 1  -12   -8    5 o  123.671   4.9477  ?   ?   123.671   4.9477      ?      ? 
1 1 1  -12   -8    6 o   74.390   2.8944  ?   ?    74.390   2.8944      ?      ? 
1 1 1  -12   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -8    9 o   12.244   0.5285  ?   ?    12.244   0.5285      ?      ? 
1 1 1  -12   -8   10 o   60.550   1.7372  ?   ?    60.550   1.7372      ?      ? 
1 1 1  -12   -8   11 o  125.728   4.0666  ?   ?   125.728   4.0666      ?      ? 
1 1 1  -12   -8   12 o   65.442   2.8412  ?   ?    65.442   2.8412      ?      ? 
1 1 1  -12   -8   13 o   47.466   1.4323   45.428   1.9343   49.504   2.1130 -4.075565 2.864636 
1 1 1  -12   -8   14 o   10.778   2.3244   9.0533   3.3718   12.502   3.2003 -3.448862 4.648786 
1 1 1  -12   -8   15 o   53.492   2.0577   52.174   2.3288   54.811   3.3931 -2.636467 4.115364 
1 1 1  -12   -8   16 f   88.472   2.7444   87.863   3.5761   89.081   4.1640 -1.217552 5.488871 
1 1 1  -12   -8   17 o   72.563   2.4970   73.158   3.0460   71.969   3.9574 1.189583 4.993910 
1 1 1  -12   -8   18 o   23.885   1.9051   20.761   2.9133   27.010   2.4558 -6.249447 3.810285 
1 1 1  -12   -8   19 o   39.283   1.8029   37.205   2.2972   41.361   2.7794 -4.156281 3.605881 
1 1 1  -12   -8   20 o   63.311   2.1260   62.529   2.7138   64.094   3.2733 -1.565350 4.252014 
1 1 1  -12   -8   21 o   43.797   1.9146   40.921   2.2359   46.673   3.1087 -5.752296 3.829226 
1 1 1  -12   -8   22 o   28.213   3.0499   28.645   4.0997   27.781   4.5166 0.8646736 6.099759 
1 1 1  -12   -8   23 o   70.904   3.2282   70.253   4.8824   71.555   4.2245 -1.302078 6.456352 
1 1 1  -12   -8   24 o   21.411   3.8675   24.062   5.9251   18.760   4.9722 5.301550 7.734995 
1 1 1  -12   -8   25 o   20.324   3.9087   22.520   5.5341   18.128   5.5213 4.391870 7.817395 
1 1 1  -12   -8   26 o   33.494   2.8676   33.059   4.4808   33.930   3.5797 -0.8714867 5.735108 
1 1 1  -12   -8   27 o   63.822   3.4315   65.209   4.9492   62.435   4.7547 2.773163 6.863034 
1 1 1  -12   -8   28 o   13.483   3.9346   14.569   6.0411   12.398   5.0427 2.171625 7.869164 
1 1 1  -12   -7    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7    2 o  221.192   6.4792  221.197   9.9949  221.188   8.2474 0.8636475E-02 12.95834 
1 1 1  -12   -7    3 o  202.602   7.6530  249.315   11.488  155.890   10.115 93.42468 15.30609 
1 1 1  -12   -7    4 o   75.205   2.0868   73.734   3.0196   76.677   2.8811 -2.942703 4.173620 
1 1 1  -12   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -7   12 o   87.324   3.8516  ?   ?    87.324   3.8516      ?      ? 
1 1 1  -12   -7   13 o  113.352   3.5671  128.499   4.4674   98.206   5.5623 30.29282 7.134195 
1 1 1  -12   -7   14 o   23.936   1.2823   25.206   1.7310   22.666   1.8923 2.539991 2.564553 
1 1 1  -12   -7   15 o   49.437   1.4391   48.217   2.0692   50.657   2.0007 -2.439774 2.878264 
1 1 1  -12   -7   16 o   39.872   1.5884   42.858   1.9757   36.886   2.4877 5.971733 3.176807 
1 1 1  -12   -7   17 o   52.255   1.6737   53.561   2.2777   50.948   2.4530 2.612442 3.347376 
1 1 1  -12   -7   18 o  109.738   3.3369  109.999   4.3428  109.477   5.0676 0.5222855 6.673886 
1 1 1  -12   -7   19 o   55.635   1.9863   55.740   2.5753   55.531   3.0248 0.2094383 3.972654 
1 1 1  -12   -7   20 o   16.849   2.6098   16.141   3.4091   17.556   3.9526 -1.415022 5.219672 
1 1 1  -12   -7   21 o   97.320   2.8771   91.731   4.3380  102.908   3.7807 -11.17670 5.754286 
1 1 1  -12   -7   22 o   62.468   2.6818   62.259   4.1427   62.676   3.4067 -0.4178848 5.363544 
1 1 1  -12   -7   23 f   34.269   2.4018   32.137   3.7146   36.400   3.0457 -4.262932 4.803616 
1 1 1  -12   -7   24 o   20.540   3.9517   20.798   6.3776   20.282   4.6682 0.5159645 7.903498 
1 1 1  -12   -7   25 o   16.060   3.7940   13.103   5.5208   19.017   5.2056 -5.913063 7.588025 
1 1 1  -12   -7   26 o   21.741   3.9457   23.221   6.0611   20.260   5.0534 2.960890 7.891407 
1 1 1  -12   -7   27 o   15.288   3.9924   13.423   5.7655   17.154   5.5242 -3.731341 7.984862 
1 1 1  -12   -7   28 o   18.123   4.2698   17.521   6.4886   18.726   5.5519 -1.205889 8.539683 
1 1 1  -12   -6    1 o  129.619   4.9182  ?   ?   129.619   4.9182      ?      ? 
1 1 1  -12   -6    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6    3 o  145.833   5.5086  ?   ?   145.833   5.5086      ?      ? 
1 1 1  -12   -6    4 o   76.638   3.3602   76.638   3.3602  ?   ?       ?      ? 
1 1 1  -12   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -6   12 o   25.794   0.9890  ?   ?    25.794   0.9890      ?      ? 
1 1 1  -12   -6   13 o   79.582   3.7390  ?   ?    79.582   3.7390      ?      ? 
1 1 1  -12   -6   14 o   15.185   1.4151   16.831   2.0837   13.539   1.9152 3.292097 2.830168 
1 1 1  -12   -6   15 o   34.813   1.2097   35.183   1.8078   34.442   1.6079 0.7412186 2.419399 
1 1 1  -12   -6   16 o   55.485   1.8734   57.308   2.3298   53.662   2.9344 3.646450 3.746792 
1 1 1  -12   -6   17 f   45.491   1.6636   41.969   2.2739   49.013   2.4290 -7.044567 3.327261 
1 1 1  -12   -6   18 o   89.708   2.8483   88.921   3.7858   90.496   4.2567 -1.574768 5.696620 
1 1 1  -12   -6   19 o   41.042   1.8635   38.780   2.3569   43.305   2.8870 -4.524841 3.726912 
1 1 1  -12   -6   20 o   42.218   1.8997   44.325   2.4326   40.111   2.9186 4.214142 3.799467 
1 1 1  -12   -6   21 o   28.776   1.9879   29.875   2.3479   27.678   3.2084 2.197214 3.975742 
1 1 1  -12   -6   22 f   61.487   2.1728   58.121   3.0084   64.854   3.1359 -6.733475 4.345622 
1 1 1  -12   -6   23 o   20.306   3.3809   16.128   5.6813   24.484   3.6667 -8.356215 6.761811 
1 1 1  -12   -6   24 o   60.124   2.6433   60.581   3.9534   59.668   3.5099 0.9131279 5.286670 
1 1 1  -12   -6   25 o   26.211   3.2212   29.472   4.3760   22.950   4.7281 6.521479 6.442375 
1 1 1  -12   -6   26 o   56.808   2.9596   56.513   4.5394   57.102   3.7987 -0.5894775 5.919122 
1 1 1  -12   -6   27 o   23.051   3.7996   22.322   6.1375   23.780   4.4809 -1.458735 7.599154 
1 1 1  -12   -6   28 o   15.100   4.0722   13.655   5.8626   16.545   5.6533 -2.890807 8.144319 
1 1 1  -12   -6   29 o   49.327   3.0713   49.818   4.7164   48.836   3.9355 0.9819870 6.142668 
1 1 1  -12   -5    1 o  176.124   5.1250  177.483   7.5487  174.766   6.9340 2.717270 10.25006 
1 1 1  -12   -5    2 o  326.119   14.630  ?   ?   326.119   14.630      ?      ? 
1 1 1  -12   -5    3 o  233.160   7.8954  206.386   11.442  259.935   10.882 -53.54897 15.79075 
1 1 1  -12   -5    4 o   67.068   2.1636   58.742   3.1015   75.395   3.0175 -16.65282 4.327128 
1 1 1  -12   -5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -5   13 o   54.653   2.4942  ?   ?    54.653   2.4942      ?      ? 
1 1 1  -12   -5   14 o   68.896   2.1678   77.611   2.8572   60.180   3.2611 17.43041 4.335698 
1 1 1  -12   -5   15 o   74.282   2.3125   76.389   3.1008   72.175   3.4316 4.214439 4.624991 
1 1 1  -12   -5   16 o   36.053   1.3466   36.473   1.8927   35.633   1.9159 0.8395576 2.693144 
1 1 1  -12   -5   17 f   71.863   2.3055   72.869   3.1027   70.856   3.4109 2.012291 4.610938 
1 1 1  -12   -5   18 o  111.393   3.8531  119.385   4.9437  103.400   5.9115 15.98494 7.706240 
1 1 1  -12   -5   19 f   61.847   2.0964   60.155   2.9228   63.538   3.0061 -3.382965 4.192765 
1 1 1  -12   -5   20 o   58.550   2.0244   56.151   2.6743   60.949   3.0398 -4.797783 4.048760 
1 1 1  -12   -5   21 o   49.547   1.8867   49.550   2.4431   49.544   2.8758 0.5756378E-02 3.773411 
1 1 1  -12   -5   22 o   36.155   1.9335   31.842   2.6305   40.469   2.8345 -8.626268 3.867042 
1 1 1  -12   -5   23 o   21.657   3.7008   24.088   5.8463   19.227   4.5391 4.860628 7.401543 
1 1 1  -12   -5   24 o   27.697   3.3490   26.804   5.6984   28.591   3.5202 -1.786860 6.697983 
1 1 1  -12   -5   25 o   36.866   2.4645   37.791   3.7919   35.941   3.1490 1.849636 4.928995 
1 1 1  -12   -5   26 o   34.320   2.7483   32.508   4.3558   36.132   3.3524 -3.623585 5.496525 
1 1 1  -12   -5   27 o   12.522   3.6981   12.939   5.4965   12.105   4.9489 0.8335609 7.396163 
1 1 1  -12   -5   28 o   28.884   3.6268   33.840   4.8528   23.928   5.3912 9.912014 7.253566 
1 1 1  -12   -5   29 o   24.704   3.8869   24.497   6.0904   24.911   4.8310 -0.4144325 7.773779 
1 1 1  -12   -4    1 f  480.352   18.190  480.352   18.190  ?   ?       ?      ? 
1 1 1  -12   -4    2 o  224.053   7.8401  229.872   10.582  218.235   11.571 11.63759 15.68017 
1 1 1  -12   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4    4 o   67.851   2.2474   65.523   2.9835   70.179   3.3618 -4.656540 4.494736 
1 1 1  -12   -4    5 o   61.153   2.5341   61.153   2.5341  ?   ?       ?      ? 
1 1 1  -12   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -4   13 o  154.129   4.3801  160.014   6.0243  148.244   6.3600 11.76968 8.760261 
1 1 1  -12   -4   14 o   64.516   2.0506   73.485   1.8351   55.546   3.6677 17.93818 4.101208 
1 1 1  -12   -4   15 o   32.425   1.1668   31.389   1.5546   33.461   1.7405 -2.071655 2.333701 
1 1 1  -12   -4   16 o   56.334   1.7598   56.932   2.3137   55.736   2.6522 1.196156 3.519548 
1 1 1  -12   -4   17 o   47.093   1.6156   46.927   1.9356   47.258   2.5872 -0.3312378 3.231125 
1 1 1  -12   -4   18 f   69.042   2.4841   66.558   3.4703   71.527   3.5554 -4.969185 4.968246 
1 1 1  -12   -4   19 o   32.239   1.4830   30.597   2.0308   33.881   2.1618 -3.284319 2.966094 
1 1 1  -12   -4   20 o   79.419   2.1629   76.629   3.1037   82.209   3.0133 -5.580208 4.325839 
1 1 1  -12   -4   21 o   47.282   1.8080   48.869   2.3042   45.695   2.7868 3.173290 3.616057 
1 1 1  -12   -4   22 o   46.732   2.0965   43.454   3.0169   50.010   2.9118 -6.556221 4.192938 
1 1 1  -12   -4   23 o   75.250   3.7442   72.543   5.6889   77.956   4.8694 -5.413292 7.488352 
1 1 1  -12   -4   24 o   21.598   3.0926   18.289   4.6404   24.906   4.0895 -6.617062 6.185273 
1 1 1  -12   -4   25 o   23.206   4.3804   23.843   6.2167   22.569   6.1730 1.273687 8.760831 
1 1 1  -12   -4   26 o   29.330   3.4054   29.133   5.9030   29.527   3.3975 -0.3937035 6.810895 
1 1 1  -12   -4   27 o   18.217   4.0951   15.753   6.4643   20.680   5.0291 -4.926190 8.190197 
1 1 1  -12   -4   28 o   15.968   4.1343   20.240   6.6931   11.695   4.8551 8.545386 8.268548 
1 1 1  -12   -4   29 o   19.362   3.5140   13.778   5.2950   24.946   4.6213 -11.16877 7.028019 
1 1 1  -12   -3    1 o  147.573   4.1033  132.846   6.0799  162.301   5.5121 -29.45474 8.206643 
1 1 1  -12   -3    2 o  294.685   12.884  294.685   12.884  ?   ?       ?      ? 
1 1 1  -12   -3    3 o  245.013   8.4726  234.928   11.947  255.098   12.017 -20.16975 16.94524 
1 1 1  -12   -3    4 f  314.860   10.430  304.924   13.970  324.797   15.490 -19.87268 20.85946 
1 1 1  -12   -3    5 o   53.781   1.7944   49.144   2.3736   58.418   2.6917 -9.273445 3.588790 
1 1 1  -12   -3    6 o  133.686   3.4361  128.214   3.9512  139.158   5.6228 -10.94402 6.872215 
1 1 1  -12   -3    7 o  108.115   4.1955  108.115   4.1955  ?   ?       ?      ? 
1 1 1  -12   -3    8 o   55.776   1.4589   55.776   1.4589  ?   ?       ?      ? 
1 1 1  -12   -3    9 o   65.475   2.5321   65.475   2.5321  ?   ?       ?      ? 
1 1 1  -12   -3   10 o   48.565   1.8635   48.565   1.8635  ?   ?       ?      ? 
1 1 1  -12   -3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -12   -3   12 o   65.668   2.5264   65.668   2.5264  ?   ?       ?      ? 
1 1 1  -12   -3   13 o   92.967   2.9083   92.967   2.9083  ?   ?       ?      ? 
1 1 1  -12   -3   14 o   50.052   1.5269   53.582   2.0057   46.523   2.3029 7.058331 3.053866 
1 1 1  -12   -3   15 o   54.647   1.4813   55.429   1.6552   53.865   2.4570 1.563816 2.962559 
1 1 1  -12   -3   16 f   80.013   2.8474   80.429   4.3073   79.596   3.7253 0.8321381 5.694772 
1 1 1  -12   -3   17 o   27.691   1.4949   25.169   2.3301   30.212   1.8733 -5.042986 2.989767 
1 1 1  -12   -3   18 o   32.250   1.5323   29.420   2.2863   35.080   2.0406 -5.660891 3.064540 
1 1 1  -12   -3   19 o  107.977   4.1207   89.340   6.7561  126.613   4.7197 -37.27296 8.241386 
1 1 1  -12   -3   20 o  102.616   4.0364  100.832   5.9418  104.399   5.4648 -3.566788 8.072732 
1 1 1  -12   -3   21 o   40.476   2.5736  ?   ?    40.476   2.5736      ?      ? 
1 1 1  -12   -3   22 o   26.117   2.0946   25.683   2.8252   26.552   3.0930 -0.8684101 4.189129 
1 1 1  -12   -3   23 o   19.721   2.5395   22.974   2.9466   16.469   4.1368 6.505527 5.078942 
1 1 1  -12   -3   24 o   22.663   4.0635   21.421   6.3976   23.906   5.0117 -2.485136 8.126952 
1 1 1  -12   -3   25 o   42.015   2.7950   43.122   4.7105   40.907   3.0099 2.215801 5.590059 
1 1 1  -12   -3   26 o   28.089   2.7682   22.045   4.7451   34.134   2.8525 -12.08915 5.536470 
1 1 1  -12   -3   27 o   19.360   3.3316   17.117   5.1174   21.603   4.2675 -4.485510 6.663278 
1 1 1  -12   -3   28 o   14.372   3.4029   18.018   5.2343   10.726   4.3497 7.292111 6.805736 
1 1 1  -12   -3   29 o   18.548   3.5037   23.504   4.9194   13.592   4.9903 9.911990 7.007364 
1 1 1  -12   -2    1 o   55.141   1.6964   56.017   2.5358   54.265   2.2540 1.752556 3.392752 
1 1 1  -12   -2    2 o  283.905   12.593  ?   ?   283.905   12.593      ?      ? 
1 1 1  -12   -2    3 f  140.612   4.3824  134.542   6.0603  146.683   6.3319 -12.14047 8.764718 
1 1 1  -12   -2    4 f  442.415   17.670  442.415   17.670  ?   ?       ?      ? 
1 1 1  -12   -2    5 o   87.159   2.5542   87.828   3.3179   86.491   3.8843 1.336327 5.108447 
1 1 1  -12   -2    6 o  157.705   4.7043  157.372   6.1942  158.038   7.0819 -0.6663055 9.408566 
1 1 1  -12   -2    7 o  138.424   3.5525  132.001   4.1418  144.846   5.7729 -12.84422 7.105031 
1 1 1  -12   -2    8 o  115.697   3.1515  115.697   3.1515  ?   ?       ?      ? 
1 1 1  -12   -2    9 o  274.604   7.8809  274.604   7.8809  ?   ?       ?      ? 
1 1 1  -12   -2   10 o  120.643   3.5025  120.643   3.5025  ?   ?       ?      ? 
1 1 1  -12   -2   11 o   89.990   3.4501   89.990   3.4501  ?   ?       ?      ? 
1 1 1  -12   -2   12 o   52.415   2.1072   52.415   2.1072  ?   ?       ?      ? 
1 1 1  -12   -2   13 o   51.791   2.0871   51.791   2.0871  ?   ?       ?      ? 
1 1 1  -12   -2   14 o   44.238   1.2224   42.885   1.4431   45.591   1.9735 -2.706909 2.444842 
1 1 1  -12   -2   15 o  115.178   3.1816  125.828   4.3253  104.528   4.6672 21.29951 6.363242 
1 1 1  -12   -2   16 f   68.450   1.9877   72.632   2.6968   64.269   2.9208 8.363335 3.975360 
1 1 1  -12   -2   17 o   48.116   1.3562   47.207   1.6197   49.024   2.1755 -1.817394 2.712299 
1 1 1  -12   -2   18 o   64.897   2.4719   60.709   3.9555   69.085   2.9656 -8.376858 4.943785 
1 1 1  -12   -2   19 o   81.524   2.5803   80.549   3.3796   82.500   3.9001 -1.951126 5.160646 
1 1 1  -12   -2   20 o   28.896   1.9887   23.163   3.1074   34.628   2.4826 -11.46436 3.977350 
1 1 1  -12   -2   21 o   59.891   3.2365  ?   ?    59.891   3.2365      ?      ? 
1 1 1  -12   -2   22 o   56.640   2.4547   45.976   3.7277   67.305   3.1946 -21.32911 4.909346 
1 1 1  -12   -2   23 o   56.245   2.0749   55.242   2.6966   57.248   3.1543 -2.005077 4.149815 
1 1 1  -12   -2   24 o   11.138   3.0001   13.561   4.6832   8.7143   3.7510 4.846796 6.000224 
1 1 1  -12   -2   25 o   64.594   2.5638   61.808   3.9283   67.379   3.2957 -5.570881 5.127694 
1 1 1  -12   -2   26 f   44.725   2.4707   33.918   4.1426   55.532   2.6936 -21.61371 4.941338 
1 1 1  -12   -2   27 o   13.057   3.0595   9.5723   4.2274   16.542   4.4238 -6.969778 6.118925 
1 1 1  -12   -2   28 o   17.043   3.7046   22.478   5.8208   11.608   4.5842 10.87014 7.409263 
1 1 1  -12   -2   29 o   31.363   3.8749   30.659   6.9304   32.067   3.4684 -1.408266 7.749863 
1 1 1  -12   -2   30 o   19.447   4.5662   19.913   7.7752   18.982   4.7902 0.9311028 9.132351 
1 1 1  -12   -1    1 o  214.923   8.3593  ?   ?   214.923   8.3593      ?      ? 
1 1 1  -12   -1    2 o  128.310   3.8550  112.950   5.5303  143.671   5.3720 -30.72166 7.709926 
1 1 1  -12   -1    3 o  127.854   4.1966  130.387   5.2286  125.321   6.5656 5.065979 8.393190 
1 1 1  -12   -1    4 o  100.743   3.2182  104.447   4.1973   97.038   4.8796 7.408760 6.436422 
1 1 1  -12   -1    5 o   70.492   2.3935   70.289   3.3201   70.696   3.4487 -0.4072647 4.787088 
1 1 1  -12   -1    6 o  112.894   3.4661  111.113   5.2300  114.674   4.5502 -3.561157 6.932287 
1 1 1  -12   -1    7 o  227.112   6.2728  225.564   7.6604  228.660   9.9352 -3.096298 12.54554 
1 1 1  -12   -1    8 o  181.813   5.2620  181.813   5.2620  ?   ?       ?      ? 
1 1 1  -12   -1    9 o  212.665   9.4984  212.665   9.4984  ?   ?       ?      ? 
1 1 1  -12   -1   10 o  120.244   3.8071  120.244   3.8071  ?   ?       ?      ? 
1 1 1  -12   -1   11 o  121.649   5.1892  121.649   5.1892  ?   ?       ?      ? 
1 1 1  -12   -1   12 o  221.276   9.6414  221.276   9.6414  ?   ?       ?      ? 
1 1 1  -12   -1   13 o   82.958   3.2783   82.958   3.2783  ?   ?       ?      ? 
1 1 1  -12   -1   14 o   69.463   2.8470   69.463   2.8470  ?   ?       ?      ? 
1 1 1  -12   -1   15 o   66.761   1.8892   64.278   2.7194   69.244   2.6233 -4.966446 3.778438 
1 1 1  -12   -1   16 o  107.500   2.9838  116.290   4.1111   98.710   4.3256 17.57998 5.967630 
1 1 1  -12   -1   17 o   87.423   2.4151   98.717   2.6852   76.129   4.0151 22.58853 4.830266 
1 1 1  -12   -1   18 o   48.039   1.5609   49.125   1.6357   46.953   2.6590 2.172260 3.121798 
1 1 1  -12   -1   19 o   32.200   2.1897   22.245   3.5279   42.156   2.5949 -19.91074 4.379436 
1 1 1  -12   -1   20 o   44.330   1.6910   48.383   2.3192   40.276   2.4616 8.107483 3.382043 
1 1 1  -12   -1   21 o   53.708   2.2519   52.748   3.7501   54.668   2.4942 -1.920444 4.503766 
1 1 1  -12   -1   22 o   35.473   1.7773   37.106   2.4097   33.840   2.6131 3.265884 3.554538 
1 1 1  -12   -1   23 o   57.567   3.3374   34.001   5.5051   81.133   3.7743 -47.13181 6.674726 
1 1 1  -12   -1   24 o   19.889   2.8552   17.907   4.6662   21.871   3.2916 -3.963964 5.710328 
1 1 1  -12   -1   25 o   35.389   3.1887   37.310   5.6415   33.467   2.9740 3.843872 6.377377 
1 1 1  -12   -1   26 o   10.513   3.1715   11.844   4.9668   9.1825   3.9451 2.661511 6.342999 
1 1 1  -12   -1   27 o   15.331   3.6539   14.753   5.8169   15.909   4.4235 -1.156039 7.307767 
1 1 1  -12   -1   28 o   29.784   2.5646   28.884   4.0761   30.683   3.1134 -1.798704 5.129158 
1 1 1  -12   -1   29 o   14.952   3.2636   11.917   4.7493   17.988   4.4775 -6.071047 6.527170 
1 1 1  -12   -1   30 o   20.982   3.1808   14.585   5.3764   27.379   3.4006 -12.79359 6.361574 
1 1 1  -12    0    1 o   96.670   2.5809  100.006   3.7634   93.334   3.5329 6.672539 5.161855 
1 1 1  -12    0    2 f  158.183   4.6508  150.468   6.8610  165.898   6.2808 -15.42972 9.301699 
1 1 1  -12    0    3 o  130.018   4.7252  122.246   6.3303  137.789   7.0169 -15.54333 9.450352 
1 1 1  -12    0    4 o  120.992   4.2597  121.601   5.7416  120.382   6.2941 1.219856 8.519438 
1 1 1  -12    0    5 o  160.797   5.4215  160.648   7.0340  160.946   8.2519 -0.2979126 10.84307 
1 1 1  -12    0    6 o  137.243   4.7274  136.905   5.9364  137.581   7.3588 -0.6756134 9.454779 
1 1 1  -12    0    7 o   83.879   2.4563   81.364   2.8645   86.394   3.9911 -5.029884 4.912640 
1 1 1  -12    0    8 o  160.100   4.4784  158.706   4.6775  161.495   7.6385 -2.789459 8.956894 
1 1 1  -12    0    9 o  108.377   3.7632  108.377   3.7632  ?   ?       ?      ? 
1 1 1  -12    0   10 o   89.804   3.6219   89.804   3.6219  ?   ?       ?      ? 
1 1 1  -12    0   11 o   19.647   1.4441   19.647   1.4441  ?   ?       ?      ? 
1 1 1  -12    0   12 o   8.3743   2.7093   8.3743   2.7093  ?   ?       ?      ? 
1 1 1  -12    0   13 o   72.733   2.3746   72.733   2.3746  ?   ?       ?      ? 
1 1 1  -12    0   14 o   85.454   3.5828   85.454   3.5828  ?   ?       ?      ? 
1 1 1  -12    0   15 o   43.285   1.2259   44.853   1.5109   41.717   1.9308 3.136105 2.451711 
1 1 1  -12    0   16 o   14.245   2.0290   12.333   2.8212   16.158   2.9168 -3.825377 4.057928 
1 1 1  -12    0   17 o   84.121   2.2190   87.917   3.0743   80.325   3.2007 7.592033 4.438057 
1 1 1  -12    0   18 o   84.120   2.9654   94.063   3.6606   74.177   4.6664 19.88644 5.930870 
1 1 1  -12    0   19 o   60.950   1.7633   60.756   2.5153   61.144   2.4719 -0.3883438 3.526566 
1 1 1  -12    0   20 o   85.971   2.7943   90.160   3.4641   81.781   4.3856 8.378159 5.588656 
1 1 1  -12    0   21 o   24.440   2.0627   24.985   3.2294   23.895   2.5672 1.089670 4.125455 
1 1 1  -12    0   22 o   32.610   2.1454   27.177   3.6016   38.043   2.3324 -10.86632 4.290892 
1 1 1  -12    0   23 o   43.547   2.8328   26.887   4.9564   60.208   2.7446 -33.32148 5.665618 
1 1 1  -12    0   24 o   48.280   3.2602   27.661   5.8441   68.899   2.8917 -41.23895 6.520425 
1 1 1  -12    0   25 o   35.645   2.3184   32.335   3.7761   38.955   2.6911 -6.620075 4.636885 
1 1 1  -12    0   26 o   20.961   3.2299   23.816   4.8443   18.106   4.2733 5.709888 6.459779 
1 1 1  -12    0   27 o   16.504   4.1380   16.193   7.0099   16.815   4.3991 -0.6213322 8.275956 
1 1 1  -12    0   28 o   14.437   3.5178   13.969   5.4799   14.904   4.4125 -0.9349203 7.035581 
1 1 1  -12    0   29 o   16.493   4.2397   16.427   6.1054   16.559   5.8844 -0.1314964 8.479494 
1 1 1  -12    0   30 o   11.413   3.2817   10.569   4.6800   12.256   4.6017 -1.686908 6.563393 
1 1 1  -12    1    1 o  198.889   5.4491  198.770   7.3922  199.007   8.0080 -0.2368164 10.89824 
1 1 1  -12    1    2 o   84.762   2.4688   85.208   3.5222   84.316   3.4603 0.8921509 4.937579 
1 1 1  -12    1    3 o  362.948   12.739  368.158   15.560  357.739   20.175 10.41971 25.47787 
1 1 1  -12    1    4 o   53.167   1.9776   54.526   2.7042   51.808   2.8864 2.717983 3.955203 
1 1 1  -12    1    5 o  155.607   5.4113  155.552   6.7312  155.662   8.4746 -0.1105957 10.82252 
1 1 1  -12    1    6 o   47.479   1.7753   47.054   2.4312   47.904   2.5878 -0.8504295 3.550651 
1 1 1  -12    1    7 o  231.063   6.5174  222.456   7.0849  239.669   10.941 -17.21336 13.03470 
1 1 1  -12    1    8 o  148.457   3.8383  143.344   4.6715  153.570   6.0917 -10.22546 7.676680 
1 1 1  -12    1    9 o   49.805   1.4863   48.632   1.7153   50.979   2.4277 -2.346371 2.972526 
1 1 1  -12    1   10 o  157.645   7.6440  157.645   7.6440  ?   ?       ?      ? 
1 1 1  -12    1   11 o  197.883   5.8873  197.883   5.8873  ?   ?       ?      ? 
1 1 1  -12    1   12 o   29.919   1.2772   29.919   1.2772  ?   ?       ?      ? 
1 1 1  -12    1   13 o   38.816   2.0077   38.816   2.0077  ?   ?       ?      ? 
1 1 1  -12    1   14 o   49.802   2.7886   49.802   2.7886  ?   ?       ?      ? 
1 1 1  -12    1   15 o   56.073   2.5000   56.073   2.5000  ?   ?       ?      ? 
1 1 1  -12    1   16 f   79.764   2.1918   79.517   2.7745   80.011   3.3939 -0.4939957 4.383652 
1 1 1  -12    1   17 o  124.320   3.6921  130.580   5.4694  118.061   4.9611 12.51877 7.384193 
1 1 1  -12    1   18 o   21.684   1.6966   16.506   2.7088   26.861   2.0437 -10.35467 3.393235 
1 1 1  -12    1   19 o   60.861   2.2083   61.694   2.8759   60.028   3.3520 1.666451 4.416689 
1 1 1  -12    1   20 o   94.101   2.7165  100.821   3.5061   87.382   4.1502 13.43909 5.432968 
1 1 1  -12    1   21 o   51.188   1.6062   51.021   2.1948   51.355   2.3458 -0.3343010 3.212490 
1 1 1  -12    1   22 o   24.423   1.8127   24.436   2.0879   24.410   2.9639 0.2657318E-01 3.625459 
1 1 1  -12    1   23 o   36.036   3.1194   18.513   5.6201   53.558   2.7088 -35.04547 6.238819 
1 1 1  -12    1   24 o   26.501   2.9759   24.335   5.2372   28.668   2.8277 -4.332663 5.951842 
1 1 1  -12    1   25 o   41.780   2.0851   41.378   3.2548   42.182   2.6070 -0.8039055 4.170207 
1 1 1  -12    1   26 o   33.586   2.2397   32.884   3.5641   34.287   2.7132 -1.402679 4.479339 
1 1 1  -12    1   27 o   17.471   3.2924   21.627   4.9390   13.315   4.3549 8.312883 6.584785 
1 1 1  -12    1   28 f   16.566   4.4114   17.296   7.3975   15.837   4.8084 1.459292 8.822886 
1 1 1  -12    1   29 o   12.205   3.2136   10.028   4.7180   14.381   4.3646 -4.352390 6.427215 
1 1 1  -12    1   30 o   15.433   4.0016   16.246   6.2621   14.620   4.9837 1.625761 8.003186 
1 1 1  -12    2    1 o  174.275   4.8135  165.621   7.0960  182.928   6.5058 -17.30647 9.626963 
1 1 1  -12    2    2 o  322.549   8.9469  321.166   12.838  323.932   12.465 -2.765747 17.89371 
1 1 1  -12    2    3 o  133.281   3.6907  135.606   5.0418  130.956   5.3912 4.649948 7.381385 
1 1 1  -12    2    4 o   72.527   2.6443   73.568   3.5400   71.485   3.9292 2.082726 5.288696 
1 1 1  -12    2    5 o  195.289   6.2525  195.798   7.9836  194.779   9.6248 1.019806 12.50503 
1 1 1  -12    2    6 o   97.465   3.5467   97.731   4.6737   97.199   5.3361 0.5324097 7.093495 
1 1 1  -12    2    7 o  205.138   5.3233  206.353   6.5040  203.922   8.4289 2.431259 10.64653 
1 1 1  -12    2    8 o  179.011   5.0685  177.712   4.9509  180.309   8.8458 -2.596741 10.13701 
1 1 1  -12    2    9 o  143.241   3.8848  140.105   4.1863  146.378   6.5454 -6.272675 7.769664 
1 1 1  -12    2   10 o   96.590   3.1873   96.590   3.1873  ?   ?       ?      ? 
1 1 1  -12    2   11 o  102.282   3.3105  102.282   3.3105  ?   ?       ?      ? 
1 1 1  -12    2   12 o  109.081   3.3195  109.081   3.3195  ?   ?       ?      ? 
1 1 1  -12    2   13 o   20.193   1.9345   20.193   1.9345  ?   ?       ?      ? 
1 1 1  -12    2   14 o   33.508   2.2879   33.508   2.2879  ?   ?       ?      ? 
1 1 1  -12    2   15 o   73.068   2.4840   73.068   2.4840  ?   ?       ?      ? 
1 1 1  -12    2   16 o  174.231   8.0490  174.231   8.0490  ?   ?       ?      ? 
1 1 1  -12    2   17 f  109.001   3.1167  109.457   4.7626  108.545   4.0217 0.9128265 6.233449 
1 1 1  -12    2   18 o   58.516   1.6718   56.903   2.0667   60.130   2.6283 -3.227142 3.343541 
1 1 1  -12    2   19 o   79.830   2.2294   77.482   3.1886   82.178   3.1166 -4.696167 4.458716 
1 1 1  -12    2   20 o  107.832   3.4318  105.356   4.3526  110.307   5.3069 -4.951065 6.863503 
1 1 1  -12    2   21 o   26.672   1.6312   24.501   2.2240   28.844   2.3870 -4.342669 3.262470 
1 1 1  -12    2   22 o   23.784   1.8352   22.078   2.6543   25.491   2.5350 -3.412237 3.670377 
1 1 1  -12    2   23 o   92.043   2.8365   90.655   3.5843   93.432   4.3973 -2.777893 5.673083 
1 1 1  -12    2   24 f   46.220   2.0508   47.463   2.4058   44.976   3.3219 2.486641 4.101570 
1 1 1  -12    2   25 o   26.978   2.4518   28.725   3.2805   25.231   3.6447 3.493631 4.903622 
1 1 1  -12    2   26 o   36.404   2.5041   39.970   3.1901   32.839   3.8607 7.130745 5.008125 
1 1 1  -12    2   27 o   27.446   2.9884   24.263   5.2095   30.629   2.9296 -6.365602 5.976759 
1 1 1  -12    2   28 o   21.194   3.3662   22.742   4.9706   19.645   4.5407 3.097431 6.732362 
1 1 1  -12    2   29 o   30.147   3.6012   25.418   5.6653   34.875   4.4475 -9.457273 7.202464 
1 1 1  -12    2   30 o   15.710   4.0498   17.485   6.5046   13.935   4.8264 3.549927 8.099620 
1 1 1  -12    3    1 o  278.597   7.8292  287.265   11.328  269.929   10.811 17.33630 15.65843 
1 1 1  -12    3    2 o  103.751   2.9997  103.207   4.2929  104.296   4.1909 -1.089020 5.999441 
1 1 1  -12    3    3 o  156.834   4.3043  157.036   5.8833  156.633   6.2846 0.4025421 8.608654 
1 1 1  -12    3    4 o  169.556   5.7723  169.098   7.1994  170.015   9.0247 -0.9166260 11.54450 
1 1 1  -12    3    5 o   42.445   1.9648   42.624   2.5337   42.266   3.0037 0.3584137 3.929643 
1 1 1  -12    3    6 o  227.323   8.6237  228.560   11.036  226.085   13.255 2.474899 17.24747 
1 1 1  -12    3    7 o   29.496   1.3744   25.367   1.6936   33.626   2.1652 -8.258665 2.748899 
1 1 1  -12    3    8 o  160.781   4.5026  157.189   4.8428  164.372   7.5923 -7.182770 9.005279 
1 1 1  -12    3    9 o  120.262   3.4075  122.013   3.4614  118.512   5.8705 3.501869 6.814963 
1 1 1  -12    3   10 o   36.252   1.3996   36.802   1.4925   35.701   2.3681 1.101261 2.799130 
1 1 1  -12    3   11 o   87.099   2.5026   87.099   2.5026  ?   ?       ?      ? 
1 1 1  -12    3   12 o   96.718   2.6919   96.718   2.6919  ?   ?       ?      ? 
1 1 1  -12    3   13 o   67.766   2.1419   67.766   2.1419  ?   ?       ?      ? 
1 1 1  -12    3   14 o   71.140   3.3206   71.140   3.3206  ?   ?       ?      ? 
1 1 1  -12    3   15 o  104.355   3.4137  104.355   3.4137  ?   ?       ?      ? 
1 1 1  -12    3   16 o  110.821   3.5429  110.821   3.5429  ?   ?       ?      ? 
1 1 1  -12    3   17 o   58.016   3.0807   58.016   3.0807  ?   ?       ?      ? 
1 1 1  -12    3   18 o   61.961   1.6921   60.630   1.9867   63.292   2.7395 -2.662262 3.384103 
1 1 1  -12    3   19 o   17.260   2.1890   15.775   3.2641   18.746   2.9177 -2.971482 4.378081 
1 1 1  -12    3   20 o   69.573   1.9946   63.617   2.5312   75.529   3.0832 -11.91262 3.989134 
1 1 1  -12    3   21 o   47.457   1.6888   48.468   2.3093   46.446   2.4647 2.022953 3.377532 
1 1 1  -12    3   22 f   17.023   2.6592   18.372   3.5607   15.675   3.9504 2.696845 5.318349 
1 1 1  -12    3   23 o   39.040   1.8467   39.408   2.7932   38.673   2.4166 0.7347603 3.693474 
1 1 1  -12    3   24 o   57.670   1.9677   59.717   2.5955   55.623   2.9582 4.093349 3.935420 
1 1 1  -12    3   25 o   60.476   2.2019   61.627   3.2235   59.325   3.0006 2.301727 4.403872 
1 1 1  -12    3   26 o   13.389   3.2385   12.799   4.9503   13.979   4.1769 -1.179976 6.477007 
1 1 1  -12    3   27 o   17.087   3.3620   16.031   5.4126   18.143   3.9893 -2.111446 6.723927 
1 1 1  -12    3   28 o   40.207   3.2651   38.985   5.7440   41.430   3.1064 -2.445026 6.530178 
1 1 1  -12    3   29 o   21.307   3.3059   17.749   5.5795   24.865   3.5474 -7.116774 6.611722 
1 1 1  -12    3   30 o   48.666   2.4721   52.013   3.6945   45.319   3.2857 6.694633 4.944200 
1 1 1  -12    4    1 o  173.607   5.3857  173.465   6.7369  173.750   8.4046 -0.2852631 10.77139 
1 1 1  -12    4    2 o   49.443   1.9706   48.500   2.8454   50.387   2.7269 -1.886662 3.941102 
1 1 1  -12    4    3 o   43.992   1.8177   45.650   2.3697   42.335   2.7568 3.315090 3.635368 
1 1 1  -12    4    4 f  112.947   3.9460  112.518   5.2478  113.375   5.8945 -0.8565826 7.892060 
1 1 1  -12    4    5 o  208.164   7.5057  208.938   10.262  207.390   10.956 1.547638 15.01137 
1 1 1  -12    4    6 o  224.232   8.6494  225.162   11.238  223.302   13.151 1.859726 17.29877 
1 1 1  -12    4    7 f  142.054   4.9300  141.141   6.8863  142.967   7.0567 -1.825317 9.859909 
1 1 1  -12    4    8 o   78.642   2.2596   79.243   2.2245   78.041   3.9338 1.201447 4.519171 
1 1 1  -12    4    9 o   72.806   2.0519   71.791   2.3046   73.821   3.3956 -2.029839 4.103862 
1 1 1  -12    4   10 o   48.001   1.5675   46.998   1.8810   49.004   2.5081 -2.005825 3.135083 
1 1 1  -12    4   11 o   39.001   1.5396   39.001   1.5396  ?   ?       ?      ? 
1 1 1  -12    4   12 f   47.829   1.7488   47.829   1.7488  ?   ?       ?      ? 
1 1 1  -12    4   13 o   43.751   1.8119   43.751   1.8119  ?   ?       ?      ? 
1 1 1  -12    4   14 o   52.381   2.5562   52.381   2.5562  ?   ?       ?      ? 
1 1 1  -12    4   15 o   68.945   2.6334   68.945   2.6334  ?   ?       ?      ? 
1 1 1  -12    4   16 o   37.961   1.7453   37.961   1.7453  ?   ?       ?      ? 
1 1 1  -12    4   17 o   39.941   1.9269   39.941   1.9269  ?   ?       ?      ? 
1 1 1  -12    4   18 o   94.196   2.8654   95.157   4.1760   93.234   3.9246 1.922470 5.730710 
1 1 1  -12    4   19 o   17.072   2.3145   12.098   3.7833   22.047   2.6674 -9.948204 4.629066 
1 1 1  -12    4   20 o   44.995   1.4732   42.929   1.8583   47.061   2.2865 -4.132893 2.946397 
1 1 1  -12    4   21 o   42.854   1.5923   41.010   2.2078   44.699   2.2952 -3.689186 3.184636 
1 1 1  -12    4   22 o   25.027   1.7873   25.933   2.2526   24.121   2.7755 1.811987 3.574557 
1 1 1  -12    4   23 o   13.422   2.8613   10.704   4.1767   16.140   3.9119 -5.436579 5.722530 
1 1 1  -12    4   24 o   27.738   1.7925   25.271   2.4167   30.206   2.6479 -4.935070 3.584968 
1 1 1  -12    4   25 o   29.861   2.7826   21.004   4.9488   38.718   2.5459 -17.71422 5.565285 
1 1 1  -12    4   26 o   29.473   2.1804   29.890   3.2801   29.055   2.8737 0.8353004 4.360886 
1 1 1  -12    4   27 o   24.161   2.9672   16.038   5.1930   32.285   2.8720 -16.24663 5.934336 
1 1 1  -12    4   28 o   28.925   3.0837   19.411   5.5440   38.439   2.7020 -19.02804 6.167430 
1 1 1  -12    4   29 o   19.004   3.9507   21.889   6.2984   16.118   4.7710 5.770800 7.901452 
1 1 1  -12    4   30 o   38.412   2.6754   39.425   4.0356   37.399   3.5137 2.025055 5.350852 
1 1 1  -12    5    1 o  103.096   3.1793  106.342   4.5479   99.850   4.4441 6.491661 6.358689 
1 1 1  -12    5    2 o   55.383   1.9743   56.184   2.5560   54.583   3.0097 1.601147 3.948610 
1 1 1  -12    5    3 o   82.456   2.8262   84.951   4.0521   79.960   3.9407 4.990425 5.652320 
1 1 1  -12    5    4 o  104.155   3.9790  103.337   4.7841  104.974   6.3594 -1.636795 7.958003 
1 1 1  -12    5    5 o  123.675   4.9274  124.411   6.8582  122.939   7.0769 1.471664 9.854813 
1 1 1  -12    5    6 o  166.151   6.3366  166.008   9.5493  166.294   8.3319 -0.2863617 12.67317 
1 1 1  -12    5    7 o   88.943   3.0394   88.601   3.5351   89.286   4.9451 -0.6849670 6.078701 
1 1 1  -12    5    8 o   65.251   1.8580   64.423   1.9718   66.079   3.1497 -1.655617 3.715986 
1 1 1  -12    5    9 o  124.650   3.6571  121.275   3.9048  128.024   6.1846 -6.748520 7.314118 
1 1 1  -12    5   10 o  111.418   3.1149  110.423   3.2985  112.412   5.2849 -1.989418 6.229743 
1 1 1  -12    5   11 o  160.866   4.3698  155.348   4.8508  166.384   7.2698 -11.03592 8.739623 
1 1 1  -12    5   12 o   62.033   2.1599   62.033   2.1599  ?   ?       ?      ? 
1 1 1  -12    5   13 o   88.918   2.7239   88.918   2.7239  ?   ?       ?      ? 
1 1 1  -12    5   14 o   94.790   2.6378   94.790   2.6378  ?   ?       ?      ? 
1 1 1  -12    5   15 o   84.347   4.7170   84.347   4.7170  ?   ?       ?      ? 
1 1 1  -12    5   16 o   9.3181   3.6468   9.3181   3.6468  ?   ?       ?      ? 
1 1 1  -12    5   17 o   72.194   2.3496   72.194   2.3496  ?   ?       ?      ? 
1 1 1  -12    5   18 o   99.717   3.4425   99.717   3.4425  ?   ?       ?      ? 
1 1 1  -12    5   19 o   72.950   2.0444   72.194   2.7529   73.706   3.0231 -1.512184 4.088735 
1 1 1  -12    5   20 o   64.575   2.1819   63.002   3.5458   66.148   2.5438 -3.145847 4.363874 
1 1 1  -12    5   21 o   21.922   1.9441   22.305   2.6890   21.539   2.8084 0.7659607 3.888185 
1 1 1  -12    5   22 o   21.246   1.9548   20.250   2.7210   22.243   2.8075 -1.993101 3.909694 
1 1 1  -12    5   23 o   19.464   2.4009   16.208   3.3619   22.721   3.4285 -6.513456 4.801757 
1 1 1  -12    5   24 o   38.144   1.7728   34.274   2.3310   42.015   2.6716 -7.741024 3.545587 
1 1 1  -12    5   25 f   20.461   2.8392   19.133   4.3853   21.790   3.6074 -2.656992 5.678438 
1 1 1  -12    5   26 o   45.349   3.1733   46.485   5.7234   44.213   2.7426 2.272110 6.346650 
1 1 1  -12    5   27 o   11.499   3.2701   11.460   4.8074   11.538   4.4343 -0.7820702E-01 6.540181 
1 1 1  -12    5   28 o   12.037   3.3681   13.714   5.1350   10.359   4.3597 3.355145 6.736158 
1 1 1  -12    5   29 o   15.731   3.6279   18.576   5.5270   12.887   4.7009 5.688394 7.255818 
1 1 1  -12    5   30 o   30.894   2.7280   32.662   3.8718   29.127   3.8441 3.535254 5.456009 
1 1 1  -12    6    1 o  148.124   4.5752  147.213   5.6933  149.036   7.1636 -1.823013 9.150477 
1 1 1  -12    6    2 o   57.023   2.0103   58.445   2.5406   55.601   3.1162 2.843597 4.020591 
1 1 1  -12    6    3 o  179.671   5.7263  181.325   8.9108  178.016   7.1944 3.309021 11.45259 
1 1 1  -12    6    4 o  108.941   3.6461  108.615   5.1816  109.267   5.1310 -0.6522598 7.292186 
1 1 1  -12    6    5 o   67.236   2.4983   66.963   4.1799   67.509   2.7374 -0.5455780 4.996512 
1 1 1  -12    6    6 o  184.534   7.3094  185.036   10.394  184.032   10.280 1.004089 14.61871 
1 1 1  -12    6    7 o   42.111   2.2627   42.791   3.3343   41.431   3.0598 1.359707 4.525498 
1 1 1  -12    6    8 o  133.814   4.2681  132.644   4.0633  134.984   7.5071 -2.339813 8.536222 
1 1 1  -12    6    9 o  150.237   4.8292  151.571   4.5828  148.903   8.5018 2.667282 9.658299 
1 1 1  -12    6   10 o   20.775   2.4168   21.786   2.0485   19.764   4.3781 2.022200 4.833637 
1 1 1  -12    6   11 o   94.837   2.9473   93.555   2.8399   96.119   5.1654 -2.563309 5.894588 
1 1 1  -12    6   12 o   20.888   2.3560   20.888   2.3560  ?   ?       ?      ? 
1 1 1  -12    6   13 o   84.863   3.0237   84.863   3.0237  ?   ?       ?      ? 
1 1 1  -12    6   14 o   82.302   2.7200   82.302   2.7200  ?   ?       ?      ? 
1 1 1  -12    6   15 o   78.626   2.6172   78.626   2.6172  ?   ?       ?      ? 
1 1 1  -12    6   16 o   23.769   2.4117   23.769   2.4117  ?   ?       ?      ? 
1 1 1  -12    6   17 o   37.484   1.9907   37.484   1.9907  ?   ?       ?      ? 
1 1 1  -12    6   18 o  142.699   5.2356  142.699   5.2356  ?   ?       ?      ? 
1 1 1  -12    6   19 o  112.558   4.0238  112.558   4.0238  ?   ?       ?      ? 
1 1 1  -12    6   20 o   25.475   2.1024   18.771   3.4290   32.179   2.4335 -13.40792 4.204775 
1 1 1  -12    6   21 o   49.083   1.7707   50.122   2.3719   48.043   2.6298 2.079189 3.541443 
1 1 1  -12    6   22 o   18.177   2.5902   14.488   3.8899   21.867   3.4212 -7.378862 5.180349 
1 1 1  -12    6   23 o   24.918   1.8031   21.837   2.6424   27.998   2.4542 -6.160898 3.606253 
1 1 1  -12    6   24 o   32.341   1.7177   30.969   2.2212   33.713   2.6208 -2.744322 3.435456 
1 1 1  -12    6   25 o   21.967   2.2083   22.489   2.8969   21.445   3.3338 1.044178 4.416606 
1 1 1  -12    6   26 o   17.651   3.4876   18.101   5.4970   17.201   4.2938 0.8994598 6.975249 
1 1 1  -12    6   27 f   24.722   2.7122   20.427   4.4766   29.016   3.0634 -8.588795 5.424381 
1 1 1  -12    6   28 f   17.569   3.4700   18.075   5.2060   17.063   4.5894 1.011179 6.940089 
1 1 1  -12    6   29 o   11.155   3.2914   12.700   5.0830   9.6100   4.1827 3.089890 6.582705 
1 1 1  -12    7    1 o   48.122   1.9881   46.411   2.8071   49.833   2.8161 -3.421856 3.976196 
1 1 1  -12    7    2 o   88.170   2.8920   87.963   3.7686   88.376   4.3878 -0.4128723 5.784047 
1 1 1  -12    7    3 o   23.625   2.9195   23.618   4.4187   23.633   3.8168 -0.1540375E-01 5.838919 
1 1 1  -12    7    4 o   33.442   2.2009   35.160   3.0698   31.725   3.1548 3.435186 4.401898 
1 1 1  -12    7    5 o   49.394   2.0466   48.021   2.5895   50.768   3.1701 -2.746254 4.093294 
1 1 1  -12    7    6 o   48.454   2.4586   46.885   3.6543   50.022   3.2901 -3.137661 4.917166 
1 1 1  -12    7    7 o   42.714   2.2965   41.850   3.3868   43.579   3.1024 -1.729370 4.592951 
1 1 1  -12    7    8 o  164.258   4.9729  163.856   5.9931  164.659   7.9374 -0.8033905 9.945829 
1 1 1  -12    7    9 o   94.970   2.9435   95.555   2.8600   94.385   5.1456 1.169342 5.887043 
1 1 1  -12    7   10 o   98.396   3.0882   99.400   2.9880   97.391   5.4056 2.008850 6.176486 
1 1 1  -12    7   11 o   60.483   2.0810   59.835   2.0787   61.131   3.6058 -1.296158 4.162076 
1 1 1  -12    7   12 o   79.639   2.4241   79.005   2.5050   80.273   4.1508 -1.268105 4.848151 
1 1 1  -12    7   13 o   54.295   2.1827   54.295   2.1827  ?   ?       ?      ? 
1 1 1  -12    7   14 o   31.909   2.0370   31.909   2.0370  ?   ?       ?      ? 
1 1 1  -12    7   15 o   53.582   2.4470   53.582   2.4470  ?   ?       ?      ? 
1 1 1  -12    7   16 o   71.423   2.8270   71.423   2.8270  ?   ?       ?      ? 
1 1 1  -12    7   17 o   58.507   2.2140   58.507   2.2140  ?   ?       ?      ? 
1 1 1  -12    7   18 o   79.060   2.6787   79.060   2.6787  ?   ?       ?      ? 
1 1 1  -12    7   19 o   38.838   3.6062   38.838   3.6062  ?   ?       ?      ? 
1 1 1  -12    7   20 o   70.896   2.5379   70.896   2.5379  ?   ?       ?      ? 
1 1 1  -12    7   21 o   38.526   1.6936   34.884   2.3253   42.167   2.4630 -7.282780 3.387230 
1 1 1  -12    7   22 o   26.587   2.0348   21.626   3.0395   31.547   2.7062 -9.920084 4.069663 
1 1 1  -12    7   23 o   24.211   2.3753   18.801   3.9662   29.622   2.6149 -10.82042 4.750669 
1 1 1  -12    7   24 o   37.684   1.8286   34.619   2.5561   40.749   2.6155 -6.130016 3.657115 
1 1 1  -12    7   25 o   21.241   2.2321   20.301   3.0570   22.182   3.2533 -1.880922 4.464248 
1 1 1  -12    7   26 o   25.075   2.6264   25.530   3.9538   24.619   3.4582 0.9109974 5.252815 
1 1 1  -12    7   27 o   49.680   2.3113   50.156   3.5279   49.204   2.9871 0.9515381 4.622632 
1 1 1  -12    7   28 o   23.132   3.0816   15.284   5.3109   30.979   3.1273 -15.69522 6.163266 
1 1 1  -12    7   29 o   12.101   3.5787   13.900   5.7082   10.302   4.3181 3.598177 7.157459 
1 1 1  -12    8    1 o  102.279   2.8402  102.778   3.9367  101.780   4.0951 0.9983215 5.680418 
1 1 1  -12    8    2 o   40.921   2.1922   39.220   3.3219   42.622   2.8614 -3.402210 4.384376 
1 1 1  -12    8    3 o   88.439   2.7980   86.549   3.5670   90.329   4.3119 -3.780144 5.596085 
1 1 1  -12    8    4 o   18.148   4.9584  ?   ?    18.148   4.9584      ?      ? 
1 1 1  -12    8    5 o   30.460   2.9264   29.225   4.4175   31.696   3.8393 -2.470449 5.852714 
1 1 1  -12    8    6 o   51.441   2.3154   52.106   3.4745   50.777   3.0614 1.328621 4.630834 
1 1 1  -12    8    7 f  123.370   4.2256  123.291   4.5894  123.449   7.0966 -0.1579437 8.451255 
1 1 1  -12    8    8 o  113.056   3.6548  112.376   3.4088  113.735   6.4661 -1.358566 7.309576 
1 1 1  -12    8    9 o  200.200   6.4337  197.445   6.1137  202.956   11.322 -5.510391 12.86740 
1 1 1  -12    8   10 o  172.397   4.8142  172.676   5.4005  172.119   7.9712 0.5569305 9.628323 
1 1 1  -12    8   11 o   43.801   1.9490   44.781   1.9207   42.821   3.3919 1.959576 3.898013 
1 1 1  -12    8   12 o   89.896   2.1567   88.796   2.8293   90.997   3.2558 -2.201324 4.313421 
1 1 1  -12    8   13 o   34.380   1.7052   34.380   1.7052  ?   ?       ?      ? 
1 1 1  -12    8   14 o   34.293   2.1169   34.293   2.1169  ?   ?       ?      ? 
1 1 1  -12    8   15 o   79.263   2.3764   79.263   2.3764  ?   ?       ?      ? 
1 1 1  -12    8   16 o   34.518   2.0172   34.518   2.0172  ?   ?       ?      ? 
1 1 1  -12    8   17 o   14.630   3.7127   14.630   3.7127  ?   ?       ?      ? 
1 1 1  -12    8   18 o   46.502   2.0451   46.502   2.0451  ?   ?       ?      ? 
1 1 1  -12    8   19 o   25.436   2.7839   25.436   2.7839  ?   ?       ?      ? 
1 1 1  -12    8   20 o   58.977   2.2877   58.977   2.2877  ?   ?       ?      ? 
1 1 1  -12    8   21 o   16.420   3.8984   16.420   3.8984  ?   ?       ?      ? 
1 1 1  -12    8   22 o   12.111   4.0423   12.111   4.0423  ?   ?       ?      ? 
1 1 1  -12    8   23 o   51.856   2.1373   51.698   3.2716   52.015   2.7511 -0.3170128 4.274575 
1 1 1  -12    8   24 o   18.262   2.9954   19.092   3.7685   17.432   4.6570 1.660048 5.990707 
1 1 1  -12    8   25 o   16.718   2.6997   21.128   3.2484   12.307   4.3129 8.821377 5.399332 
1 1 1  -12    8   26 o   15.417   3.4021   18.545   5.1813   12.288   4.4105 6.256763 6.804295 
1 1 1  -12    8   27 o   14.204   3.2284   11.315   4.7690   17.092   4.3528 -5.777744 6.456779 
1 1 1  -12    8   28 o   16.721   3.4659   15.616   5.2158   17.826   4.5656 -2.209136 6.931724 
1 1 1  -12    8   29 o   12.235   3.4388   11.926   4.8733   12.545   4.8530 -0.6192532 6.877564 
1 1 1  -12    9    1 o  154.054   4.9490  154.484   6.6948  153.624   7.2905 0.8605499 9.898100 
1 1 1  -12    9    2 o  146.887   4.9599  148.336   7.1318  145.439   6.8948 2.897949 9.919703 
1 1 1  -12    9    3 o  100.582   3.4291   99.368   4.9154  101.796   4.7827 -2.427765 6.858235 
1 1 1  -12    9    4 f  170.720   5.3339  174.320   7.4932  167.120   7.5931 7.199814 10.66787 
1 1 1  -12    9    5 o   72.744   2.6082   73.507   3.9624   71.981   3.3928 1.526810 5.216457 
1 1 1  -12    9    6 o  110.578   3.7766  110.380   6.2344  110.777   4.2641 -0.3961868 7.553178 
1 1 1  -12    9    7 o  115.360   3.3147  118.160   4.4048  112.561   4.9546 5.598892 6.629483 
1 1 1  -12    9    8 o  142.378   4.7112  141.390   4.3163  143.366   8.3756 -1.976089 9.422382 
1 1 1  -12    9    9 o   68.573   2.1646   68.334   2.5588   68.811   3.4921 -0.4772797 4.329202 
1 1 1  -12    9   10 o   73.170   2.4517   73.159   2.3654   73.181   4.2952 -0.2188873E-01 4.903441 
1 1 1  -12    9   11 o   51.622   2.0847   50.965   2.1273   52.280   3.5859 -1.315468 4.169460 
1 1 1  -12    9   12 o   52.069   2.0018   50.910   1.8315   53.229   3.5602 -2.318546 4.003688 
1 1 1  -12    9   13 o   41.609   1.9818   41.609   1.9818  ?   ?       ?      ? 
1 1 1  -12    9   14 o   38.392   1.9525   38.392   1.9525  ?   ?       ?      ? 
1 1 1  -12    9   15 o   67.012   2.4530   67.012   2.4530  ?   ?       ?      ? 
1 1 1  -12    9   16 o   21.925   2.7631   21.925   2.7631  ?   ?       ?      ? 
1 1 1  -12    9   17 o   64.809   2.4795   64.809   2.4795  ?   ?       ?      ? 
1 1 1  -12    9   18 o   10.349   4.1605   10.349   4.1605  ?   ?       ?      ? 
1 1 1  -12    9   19 o   51.305   2.1730   51.305   2.1730  ?   ?       ?      ? 
1 1 1  -12    9   20 o   66.636   2.5031   66.636   2.5031  ?   ?       ?      ? 
1 1 1  -12    9   21 o   32.578   2.4319   32.578   2.4319  ?   ?       ?      ? 
1 1 1  -12    9   22 o   38.686   2.9266   38.686   2.9266  ?   ?       ?      ? 
1 1 1  -12    9   23 o   37.633   3.4237   37.633   3.4237  ?   ?       ?      ? 
1 1 1  -12    9   24 o   58.926   2.1989   57.048   3.3088   60.804   2.8969 -3.755989 4.397745 
1 1 1  -12    9   25 o   27.898   2.0324   26.952   2.8937   28.843   2.8546 -1.891401 4.064713 
1 1 1  -12    9   26 o   32.652   2.2784   34.540   3.3176   30.764   3.1238 3.776464 4.556841 
1 1 1  -12    9   27 f   29.938   2.8978   21.713   4.9799   38.163   2.9648 -16.44928 5.795625 
1 1 1  -12    9   28 o   35.287   2.5071   35.629   3.4945   34.944   3.5960 0.6846886 5.014233 
1 1 1  -12    9   29 o   12.553   3.3651   10.479   4.6263   14.626   4.8879 -4.146893 6.730162 
1 1 1  -12   10    1 o   35.019   2.5172   33.564   3.6384   36.474   3.4797 -2.910706 5.034486 
1 1 1  -12   10    2 o   45.863   2.1079   46.152   3.0140   45.574   2.9476 0.5775146 4.215720 
1 1 1  -12   10    3 o   47.025   2.2823   50.054   3.1909   43.996   3.2640 6.058315 4.564565 
1 1 1  -12   10    4 o   20.663   2.6875   20.604   4.1998   20.722   3.3544 -0.1178093 5.374988 
1 1 1  -12   10    5 o  118.950   3.8711  118.878   4.7837  119.021   6.0876 -0.1426773 7.742277 
1 1 1  -12   10    6 o   60.916   2.3942   60.834   2.8826   60.998   3.8237 -0.1640129 4.788494 
1 1 1  -12   10    7 o   85.143   3.0155   84.424   3.4025   85.861   4.9795 -1.437332 6.030974 
1 1 1  -12   10    8 o   72.171   2.4105   72.102   2.1473   72.241   4.3163 -0.1384125 4.820969 
1 1 1  -12   10    9 o  133.189   4.1625  132.699   4.0754  133.679   7.2593 -0.9799194 8.325088 
1 1 1  -12   10   10 o   88.521   2.6009   87.831   2.8108   89.211   4.3769 -1.380600 5.201715 
1 1 1  -12   10   11 o   65.797   2.2493   62.694   2.2895   68.899   3.8725 -6.204311 4.498696 
1 1 1  -12   10   12 o   65.348   2.3177   66.054   2.2710   64.643   4.0410 1.410912 4.635431 
1 1 1  -12   10   13 o   22.961   2.9133   24.582   2.4538   21.339   5.2847 3.243589 5.826578 
1 1 1  -12   10   14 o   51.505   2.2307   51.505   2.2307  ?   ?       ?      ? 
1 1 1  -12   10   15 o   34.839   2.1321   34.839   2.1321  ?   ?       ?      ? 
1 1 1  -12   10   16 o   59.244   2.1862   59.244   2.1862  ?   ?       ?      ? 
1 1 1  -12   10   17 o   33.021   2.3630   33.021   2.3630  ?   ?       ?      ? 
1 1 1  -12   10   18 o   17.638   3.7814   17.638   3.7814  ?   ?       ?      ? 
1 1 1  -12   10   19 o   22.708   3.0046   22.708   3.0046  ?   ?       ?      ? 
1 1 1  -12   10   20 o   24.769   2.8053   24.769   2.8053  ?   ?       ?      ? 
1 1 1  -12   10   21 o   50.668   2.2749   50.668   2.2749  ?   ?       ?      ? 
1 1 1  -12   10   22 o   84.560   3.1961   84.560   3.1961  ?   ?       ?      ? 
1 1 1  -12   10   23 o   49.218   2.2586   49.218   2.2586  ?   ?       ?      ? 
1 1 1  -12   10   24 o   27.243   3.0699   27.243   3.0699  ?   ?       ?      ? 
1 1 1  -12   10   25 o   11.720   3.1926   12.709   4.5892   10.731   4.4396 1.977262 6.385226 
1 1 1  -12   10   26 o   16.564   3.3970   18.136   4.9812   14.992   4.6203 3.143250 6.794100 
1 1 1  -12   10   27 o   24.100   2.8837   20.912   4.6751   27.287   3.3774 -6.375048 5.767399 
1 1 1  -12   10   28 o   11.193   3.2788   10.594   4.6644   11.792   4.6094 -1.198694 6.557671 
1 1 1  -12   11    1 o   90.550   3.0530   92.317   4.5763   88.783   4.0423 3.533836 6.105937 
1 1 1  -12   11    2 f   20.656   3.4603   20.550   5.1750   20.762   4.5952 -0.2125225 6.920673 
1 1 1  -12   11    3 o  107.397   3.4450  106.993   4.7108  107.802   5.0280 -0.8086548 6.890022 
1 1 1  -12   11    4 o   32.085   2.5187   33.460   3.3375   30.709   3.7732 2.751019 5.037451 
1 1 1  -12   11    5 o   52.682   2.3594   52.052   2.9363   53.312   3.6940 -1.259785 4.718867 
1 1 1  -12   11    6 o  106.182   3.7148  107.305   4.2006  105.060   6.1281 2.245354 7.429593 
1 1 1  -12   11    7 o   86.162   2.5912   81.171   2.6817   91.152   4.4346 -9.980934 5.182406 
1 1 1  -12   11    8 f   78.691   2.6130   78.353   2.5532   79.029   4.5598 -0.6755753 5.225993 
1 1 1  -12   11    9 o   34.384   2.1790   34.785   2.0844   33.984   3.8271 0.8013420 4.357901 
1 1 1  -12   11   10 f   60.484   2.1653   59.887   2.1867   61.080   3.7380 -1.193012 4.330660 
1 1 1  -12   11   11 o   20.136   3.0755   18.151   3.4264   22.121   5.1083 -3.970634 6.151036 
1 1 1  -12   11   12 f   35.590   2.1696   35.644   2.1768   35.536   3.7536 0.1080971 4.339161 
1 1 1  -12   11   13 o   43.571   2.0729   43.743   2.0881   43.400   3.5817 0.3433113 4.145896 
1 1 1  -12   11   14 o   56.575   2.0617   56.575   2.0617  ?   ?       ?      ? 
1 1 1  -12   11   15 o   44.635   2.1982   44.635   2.1982  ?   ?       ?      ? 
1 1 1  -12   11   16 o   66.253   2.3145   66.253   2.3145  ?   ?       ?      ? 
1 1 1  -12   11   17 o   54.777   2.2484   54.777   2.2484  ?   ?       ?      ? 
1 1 1  -12   11   18 o   84.897   2.6493   84.897   2.6493  ?   ?       ?      ? 
1 1 1  -12   11   19 o   61.010   2.4182   61.010   2.4182  ?   ?       ?      ? 
1 1 1  -12   11   20 o   50.781   2.3146   50.781   2.3146  ?   ?       ?      ? 
1 1 1  -12   11   21 o   49.282   2.3251   49.282   2.3251  ?   ?       ?      ? 
1 1 1  -12   11   22 o   30.851   2.8840   30.851   2.8840  ?   ?       ?      ? 
1 1 1  -12   11   23 o   23.362   3.4327   23.362   3.4327  ?   ?       ?      ? 
1 1 1  -12   11   24 o   52.872   2.4998   52.872   2.4998  ?   ?       ?      ? 
1 1 1  -12   11   25 o   12.683   4.5568   12.683   4.5568  ?   ?       ?      ? 
1 1 1  -12   11   26 o   27.222   3.5170   27.222   3.5170  ?   ?       ?      ? 
1 1 1  -12   11   27 o   42.651   2.3944   40.125   3.0484   45.177   3.6933 -5.051296 4.788823 
1 1 1  -12   11   28 o   15.188   3.8946   15.704   5.2834   14.671   5.7232 1.033187 7.789099 
1 1 1  -12   12    1 f   60.830   2.3859   63.039   3.2972   58.622   3.4495 4.416759 4.771872 
1 1 1  -12   12    2 o  107.092   3.6876  105.411   5.2931  108.773   5.1358 -3.361389 7.375229 
1 1 1  -12   12    3 f   91.379   3.2126   91.044   4.7106   91.714   4.3696 -0.6700974 6.425211 
1 1 1  -12   12    4 o   17.289   3.8210   17.367   5.3008   17.212   5.5047 0.1552505 7.642003 
1 1 1  -12   12    5 f   18.236   3.2323   15.194   5.1668   21.279   3.8852 -6.084742 6.464537 
1 1 1  -12   12    6 o   56.554   2.7282   57.779   3.8805   55.329   3.8358 2.450001 5.456347 
1 1 1  -12   12    7 f   51.588   1.6848   50.507   2.0126   52.669   2.7026 -2.161182 3.369647 
1 1 1  -12   12    8 o   46.493   2.0200   45.210   2.2391   47.776   3.3627 -2.565216 4.039995 
1 1 1  -12   12    9 o   25.295   2.7818   26.612   2.5024   23.979   4.9690 2.632889 5.563511 
1 1 1  -12   12   10 o   38.140   1.6850   40.264   2.0346   36.015   2.6866 4.249481 3.370065 
1 1 1  -12   12   11 o   52.070   1.9053   52.970   1.8905   51.171   3.3086 1.799347 3.810603 
1 1 1  -12   12   12 o   49.220   1.9444   47.567   1.9674   50.874   3.3544 -3.306778 3.888783 
1 1 1  -12   12   13 o   43.280   2.0144   43.138   2.2815   43.422   3.3206 -0.2837486 4.028860 
1 1 1  -12   12   14 o   88.768   2.7614   88.768   2.7614  ?   ?       ?      ? 
1 1 1  -12   12   15 f  137.197   4.3489  137.197   4.3489  ?   ?       ?      ? 
1 1 1  -12   12   16 o   36.412   2.1637   36.412   2.1637  ?   ?       ?      ? 
1 1 1  -12   12   17 o   15.577   4.0507   15.577   4.0507  ?   ?       ?      ? 
1 1 1  -12   12   18 o   63.688   2.6073   63.688   2.6073  ?   ?       ?      ? 
1 1 1  -12   12   19 o   18.144   4.1511   18.144   4.1511  ?   ?       ?      ? 
1 1 1  -12   12   20 o   16.767   4.3395   16.767   4.3395  ?   ?       ?      ? 
1 1 1  -12   12   21 o   15.619   4.4296   15.619   4.4296  ?   ?       ?      ? 
1 1 1  -12   12   22 o   27.972   3.3241   27.972   3.3241  ?   ?       ?      ? 
1 1 1  -12   12   23 o   20.539   4.1113   20.539   4.1113  ?   ?       ?      ? 
1 1 1  -12   12   24 f   49.262   2.4270   49.262   2.4270  ?   ?       ?      ? 
1 1 1  -12   12   25 o   17.751   4.5877   17.751   4.5877  ?   ?       ?      ? 
1 1 1  -12   12   26 o   16.274   4.9218   16.274   4.9218  ?   ?       ?      ? 
1 1 1  -12   12   27 o   14.287   5.2307   14.287   5.2307  ?   ?       ?      ? 
1 1 1  -12   13    1 o   23.223   3.7775   22.901   5.6517   23.545   5.0138 -0.6434307 7.555085 
1 1 1  -12   13    2 o   23.182   3.7711   21.346   5.9233   25.019   4.6688 -3.672573 7.542116 
1 1 1  -12   13    3 o  105.072   3.6310  106.146   5.2942  103.997   4.9706 2.149017 7.261917 
1 1 1  -12   13    4 o   80.386   2.6684   80.278   3.6833   80.493   3.8619 -0.2148209 5.336797 
1 1 1  -12   13    5 o   17.013   3.8273   20.616   5.5528   13.411   5.2686 7.205039 7.654560 
1 1 1  -12   13    6 o   33.171   2.6730   33.951   4.4256   32.391   2.9992 1.560410 5.346088 
1 1 1  -12   13    7 o   73.497   2.5107   73.982   2.5950   73.011   4.2989 0.9704208 5.021440 
1 1 1  -12   13    8 o   99.069   3.2675   98.128   3.2474  100.010   5.6711 -1.881523 6.535079 
1 1 1  -12   13    9 f   55.518   2.0267   55.449   2.0944   55.587   3.4705 -0.1380081 4.053493 
1 1 1  -12   13   10 o   57.626   1.7796   59.622   2.1146   55.630   2.8628 3.992416 3.559105 
1 1 1  -12   13   11 o   55.186   1.9715   54.773   2.2807   55.599   3.2166 -0.8253784 3.943062 
1 1 1  -12   13   12 o   41.445   2.0989   42.334   2.1199   40.556   3.6231 1.778088 4.197756 
1 1 1  -12   13   13 o   19.479   2.3576   21.154   2.7683   17.804   3.8170 3.350683 4.715183 
1 1 1  -12   13   14 o   52.329   2.1998   52.679   2.2803   51.979   3.7625 0.6991997 4.399611 
1 1 1  -12   13   15 o   45.296   2.3195   45.296   2.3195  ?   ?       ?      ? 
1 1 1  -12   13   16 o   23.981   3.0705   23.981   3.0705  ?   ?       ?      ? 
1 1 1  -12   13   17 o   31.667   2.5115   31.667   2.5115  ?   ?       ?      ? 
1 1 1  -12   13   18 o   64.302   2.3807   64.302   2.3807  ?   ?       ?      ? 
1 1 1  -12   13   19 o   26.401   3.0532   26.401   3.0532  ?   ?       ?      ? 
1 1 1  -12   13   20 o   21.277   3.9193   21.277   3.9193  ?   ?       ?      ? 
1 1 1  -12   13   21 o   37.393   2.5890   37.393   2.5890  ?   ?       ?      ? 
1 1 1  -12   13   22 o   24.990   3.3611   24.990   3.3611  ?   ?       ?      ? 
1 1 1  -12   13   23 o   19.698   4.5319   19.698   4.5319  ?   ?       ?      ? 
1 1 1  -12   13   24 o   19.095   4.6095   19.095   4.6095  ?   ?       ?      ? 
1 1 1  -12   13   25 o   11.012   4.5119   11.012   4.5119  ?   ?       ?      ? 
1 1 1  -12   13   26 o   13.481   4.8812   13.481   4.8812  ?   ?       ?      ? 
1 1 1  -12   14    1 o   33.729   2.7209   35.482   3.9944   31.976   3.6957 3.506195 5.441859 
1 1 1  -12   14    2 f   84.105   2.8270   83.043   3.9579   85.166   4.0378 -2.123260 5.654093 
1 1 1  -12   14    3 o   65.789   2.4850   63.231   3.6875   68.348   3.3322 -5.117073 4.969997 
1 1 1  -12   14    4 o   95.787   3.2377   93.487   4.5784   98.086   4.5792 -4.598633 6.475443 
1 1 1  -12   14    5 o   66.272   2.3965   66.590   3.3401   65.955   3.4375 0.6345520 4.793007 
1 1 1  -12   14    6 o   33.684   3.1398   32.644   4.8680   34.725   3.9668 -2.080223 6.279578 
1 1 1  -12   14    7 o  120.238   3.9728  121.161   4.0321  119.315   6.8465 1.845932 7.945633 
1 1 1  -12   14    8 o   41.470   1.7890   42.137   2.2835   40.804   2.7545 1.333893 3.577929 
1 1 1  -12   14    9 o   52.907   2.0324   54.009   2.3206   51.806   3.3373 2.203056 4.064775 
1 1 1  -12   14   10 o   17.516   2.7368   21.281   3.0964   13.751   4.5137 7.530288 5.473674 
1 1 1  -12   14   11 o   27.123   2.4130   26.574   2.4174   27.672   4.1769 -1.097773 4.826012 
1 1 1  -12   14   12 o   34.599   1.8030   34.567   2.3206   34.631   2.7600 -0.6427383E-01 3.605956 
1 1 1  -12   14   13 o   36.136   2.2594   36.710   2.5764   35.563   3.7123 1.147221 4.518781 
1 1 1  -12   14   14 o   52.027   2.1466   51.307   2.2056   52.747   3.6833 -1.440121 4.293229 
1 1 1  -12   14   15 o   52.799   2.4285   52.799   2.4285  ?   ?       ?      ? 
1 1 1  -12   14   16 o   46.462   2.3983   46.462   2.3983  ?   ?       ?      ? 
1 1 1  -12   14   17 o   15.490   4.4356   15.490   4.4356  ?   ?       ?      ? 
1 1 1  -12   14   18 o   12.657   4.4960   12.657   4.4960  ?   ?       ?      ? 
1 1 1  -12   14   19 o   11.112   4.4386   11.112   4.4386  ?   ?       ?      ? 
1 1 1  -12   14   20 o   22.413   3.7189   22.413   3.7189  ?   ?       ?      ? 
1 1 1  -12   14   21 o   12.631   4.4351   12.631   4.4351  ?   ?       ?      ? 
1 1 1  -12   14   22 o   16.645   4.8243   16.645   4.8243  ?   ?       ?      ? 
1 1 1  -12   14   23 o   14.490   4.9329   14.490   4.9329  ?   ?       ?      ? 
1 1 1  -12   14   24 o   13.332   4.8541   13.332   4.8541  ?   ?       ?      ? 
1 1 1  -12   14   25 o   34.570   2.8104   34.570   2.8104  ?   ?       ?      ? 
1 1 1  -12   14   26 o   9.6762   4.4161   9.6762   4.4161  ?   ?       ?      ? 
1 1 1  -12   15    1 o   16.327   4.0575   16.592   5.8603   16.062   5.6135 0.5294533 8.115061 
1 1 1  -12   15    2 o   52.505   2.3127   52.801   3.3902   52.208   3.1467 0.5928459 4.625447 
1 1 1  -12   15    3 o   51.076   2.5575   51.305   3.6343   50.847   3.5992 0.4580307 5.114900 
1 1 1  -12   15    4 o   59.628   2.4687   60.984   3.6136   58.271   3.3646 2.712219 4.937447 
1 1 1  -12   15    5 o   21.642   3.4976   20.770   5.5880   22.514   4.2080 -1.744270 6.995230 
1 1 1  -12   15    6 o   59.257   2.4644   60.427   3.5882   58.086   3.3790 2.340843 4.928755 
1 1 1  -12   15    7 o   37.552   2.4079   40.959   2.2938   34.145   4.2344 6.813599 4.815806 
1 1 1  -12   15    8 o   44.332   2.1130   45.340   2.2735   43.323   3.5624 2.017326 4.226019 
1 1 1  -12   15    9 o   64.379   2.1857   63.767   2.4221   64.991   3.6391 -1.224300 4.371436 
1 1 1  -12   15   10 o   11.090   3.0875   11.785   4.3051   10.395   4.4269 1.389977 6.175066 
1 1 1  -12   15   11 o   39.426   2.1051   39.365   2.2434   39.487   3.5627 -0.1223488 4.210161 
1 1 1  -12   15   12 o   22.463   3.1793   23.233   2.9746   21.693   5.6200 1.540077 6.358665 
1 1 1  -12   15   13 o   15.941   3.6152   14.532   4.2892   17.350   5.8208 -2.818686 7.230384 
1 1 1  -12   15   14 o   36.707   2.2212   37.632   2.2365   35.782   3.8385 1.850094 4.442497 
1 1 1  -12   15   15 o   18.835   4.3334   18.835   4.3334  ?   ?       ?      ? 
1 1 1  -12   15   16 o   34.984   2.3666   34.984   2.3666  ?   ?       ?      ? 
1 1 1  -12   15   17 o   20.514   3.9246   20.514   3.9246  ?   ?       ?      ? 
1 1 1  -12   15   18 o   44.029   2.5023   44.029   2.5023  ?   ?       ?      ? 
1 1 1  -12   15   19 o   13.128   4.7078   13.128   4.7078  ?   ?       ?      ? 
1 1 1  -12   15   20 o   27.876   3.2434   27.876   3.2434  ?   ?       ?      ? 
1 1 1  -12   15   21 o   34.478   2.9199   34.478   2.9199  ?   ?       ?      ? 
1 1 1  -12   15   22 o   35.460   2.9114   35.460   2.9114  ?   ?       ?      ? 
1 1 1  -12   15   23 f   24.520   3.6762   24.520   3.6762  ?   ?       ?      ? 
1 1 1  -12   15   24 f   30.848   3.1454   30.848   3.1454  ?   ?       ?      ? 
1 1 1  -12   15   25 o   22.459   4.3677   22.459   4.3677  ?   ?       ?      ? 
1 1 1  -12   16    1 o   38.468   3.4966   42.480   4.0969   34.457   5.6674 8.022747 6.993178 
1 1 1  -12   16    2 o   17.227   5.0753   19.412   7.8225   15.041   6.4685 4.371360 10.15055 
1 1 1  -12   16    3 o   14.805   3.9794   16.210   6.0613   13.401   5.1578 2.808820 7.958784 
1 1 1  -12   16    4 o   83.796   4.4114   84.782   5.9840   82.811   6.4834 1.971550 8.822891 
1 1 1  -12   16    5 o   76.486   2.8503   77.081   4.1830   75.892   3.8729 1.188820 5.700586 
1 1 1  -12   16    6 o   18.749   3.6997   15.495   4.4991   22.003   5.8744 -6.507665 7.399358 
1 1 1  -12   16    7 o   12.598   3.6119   10.648   4.2967   14.549   5.8071 -3.900414 7.223853 
1 1 1  -12   16    8 o   40.210   2.1603   39.764   2.3083   40.657   3.6523 -0.8932419 4.320577 
1 1 1  -12   16    9 o   22.064   2.9753   24.111   3.2929   20.016   4.9565 4.095173 5.950680 
1 1 1  -12   16   10 o   20.493   2.7486   19.998   3.3232   20.987   4.3789 -0.9896450 5.497114 
1 1 1  -12   16   11 o   40.429   2.1473   39.324   2.2241   41.533   3.6739 -2.209591 4.294671 
1 1 1  -12   16   12 o   36.703   2.3082   37.950   2.3626   35.456   3.9660 2.494015 4.616428 
1 1 1  -12   16   13 o   25.613   2.5416   29.708   2.7552   21.517   4.2718 8.190706 5.083286 
1 1 1  -12   16   14 o   16.175   3.6690   13.373   4.3423   18.978   5.9152 -5.604572 7.337931 
1 1 1  -12   16   15 o   28.338   2.9632   28.338   2.9632  ?   ?       ?      ? 
1 1 1  -12   16   16 o   11.171   4.2533   11.171   4.2533  ?   ?       ?      ? 
1 1 1  -12   16   17 o   49.454   2.4067   49.454   2.4067  ?   ?       ?      ? 
1 1 1  -12   16   18 o   67.485   2.8361   67.485   2.8361  ?   ?       ?      ? 
1 1 1  -12   16   19 o   14.837   4.4006   14.837   4.4006  ?   ?       ?      ? 
1 1 1  -12   16   20 o   11.113   4.6156   11.113   4.6156  ?   ?       ?      ? 
1 1 1  -12   16   21 o   10.228   4.4709   10.228   4.4709  ?   ?       ?      ? 
1 1 1  -12   16   22 o   14.473   5.2420   14.473   5.2420  ?   ?       ?      ? 
1 1 1  -12   16   23 o   43.552   3.0881   43.552   3.0881  ?   ?       ?      ? 
1 1 1  -12   16   24 o   21.671   5.2407   21.671   5.2407  ?   ?       ?      ? 
1 1 1  -12   17    1 o   29.423   4.2564   28.077   5.6769   30.769   6.3436 -2.692421 8.512868 
1 1 1  -12   17    2 o   51.095   4.2797   49.155   6.8920   53.035   5.0759 -3.880104 8.559453 
1 1 1  -12   17    3 o   37.498   2.7771   36.486   4.4634   38.510   3.3055 -2.024471 5.554148 
1 1 1  -12   17    4 o   33.887   4.6812   31.525   7.6148   36.250   5.4468 -4.724407 9.362327 
1 1 1  -12   17    5 o   39.623   3.2874   38.824   4.2148   40.422   5.0462 -1.598289 6.574834 
1 1 1  -12   17    6 o   24.787   3.8205   26.941   3.0646   22.632   6.9995 4.308773 7.640989 
1 1 1  -12   17    7 o   18.737   3.8273   19.306   3.6318   18.169   6.7382 1.136364 7.654592 
1 1 1  -12   17    8 o   13.108   3.9066   11.580   4.3951   14.636   6.4599 -3.055537 7.813256 
1 1 1  -12   17    9 o   36.201   3.4744   38.478   2.1772   33.925   6.5988 4.552910 6.948706 
1 1 1  -12   17   10 o   24.291   3.9437   26.526   3.0196   22.057   7.2864 4.469627 7.887315 
1 1 1  -12   17   11 o   26.536   3.8181   27.273   2.8890   25.798   7.0686 1.474205 7.636223 
1 1 1  -12   17   12 o   17.733   3.6577   18.568   4.3131   16.897   5.9086 1.671097 7.315363 
1 1 1  -12   17   13 o   26.530   3.0395   29.068   2.5747   23.991   5.5068 5.077082 6.079003 
1 1 1  -12   17   14 o   18.442   3.2345   18.713   4.6059   18.170   4.5424 0.5430069 6.468974 
1 1 1  -12   17   15 o   40.461   2.8193   40.461   2.8193  ?   ?       ?      ? 
1 1 1  -12   17   16 o   17.173   4.4454   17.173   4.4454  ?   ?       ?      ? 
1 1 1  -12   17   17 o   26.841   3.2309   26.841   3.2309  ?   ?       ?      ? 
1 1 1  -12   17   18 o   15.967   4.7255   15.967   4.7255  ?   ?       ?      ? 
1 1 1  -12   17   19 o   26.133   3.1346   26.133   3.1346  ?   ?       ?      ? 
1 1 1  -12   17   20 o   28.952   3.4017   28.952   3.4017  ?   ?       ?      ? 
1 1 1  -12   17   21 o   30.232   3.4608   30.232   3.4608  ?   ?       ?      ? 
1 1 1  -12   17   22 o   26.843   4.1466   26.843   4.1466  ?   ?       ?      ? 
1 1 1  -12   18    1 o   24.266   5.6056   24.526   8.5531   24.006   7.2480 0.5205688 11.21114 
1 1 1  -12   18    2 o   23.497   3.9602   21.406   6.6884   25.587   4.2422 -4.180182 7.920308 
1 1 1  -12   18    3 o   23.949   5.4666   29.119   8.3101   18.779   7.1046 10.34016 10.93310 
1 1 1  -12   18    4 o   17.581   4.6808   15.929   6.1548   19.233   7.0540 -3.303803 9.361619 
1 1 1  -12   18    5 o   17.541   4.6788   18.956   7.7169   16.125   5.2930 2.830967 9.357686 
1 1 1  -12   18    6 o   13.678   3.4895   11.662   4.5762   15.695   5.2694 -4.033084 6.979075 
1 1 1  -12   18    7 o   14.107   4.0291   9.7263   4.2190   18.487   6.8655 -8.760787 8.058213 
1 1 1  -12   18    8 o   21.278   4.0917   22.418   3.6182   20.138   7.3400 2.279974 8.183345 
1 1 1  -12   18    9 o   25.284   3.9956   23.226   3.6431   27.341   7.1124 -4.115053 7.991177 
1 1 1  -12   18   10 o   23.917   4.1533   26.286   3.8553   21.547   7.3577 4.739557 8.306565 
1 1 1  -12   18   11 o   17.416   4.3104   14.875   4.7019   19.957   7.2256 -5.081823 8.620731 
1 1 1  -12   18   12 o   40.430   2.4147   40.279   2.7559   40.581   3.9657 -0.3014984 4.829301 
1 1 1  -12   18   13 o   45.707   2.3269   48.316   2.2745   43.098   4.0600 5.217953 4.653702 
1 1 1  -12   18   14 o   12.772   3.7246   11.178   4.6418   14.365   5.8261 -3.186849 7.449170 
1 1 1  -12   18   15 o   37.603   2.1759   40.949   2.8979   34.256   3.2466 6.693260 4.351830 
1 1 1  -12   18   16 o   39.250   3.0422   39.250   3.0422  ?   ?       ?      ? 
1 1 1  -12   18   17 o   15.777   5.0847   15.777   5.0847  ?   ?       ?      ? 
1 1 1  -12   18   18 o   10.466   4.4764   10.466   4.4764  ?   ?       ?      ? 
1 1 1  -12   18   19 o   26.617   3.6128   26.617   3.6128  ?   ?       ?      ? 
1 1 1  -12   18   20 o   11.096   4.4535   11.096   4.4535  ?   ?       ?      ? 
1 1 1  -12   18   21 o   25.169   4.1275   25.169   4.1275  ?   ?       ?      ? 
1 1 1  -12   19    1 o   23.399   5.7792   25.605   8.8848   21.194   7.3929 4.410826 11.55833 
1 1 1  -12   19    2 o   12.252   3.8595   12.862   5.8047   11.641   5.0881 1.221102 7.719086 
1 1 1  -12   19    3 o   16.505   5.0686   17.679   7.6963   15.332   6.5979 2.347081 10.13727 
1 1 1  -12   19    4 o   16.294   4.6213   13.914   5.9479   18.674   7.0745 -4.759770 9.242554 
1 1 1  -12   19    5 o   26.886   3.9241   25.425   4.0422   28.348   6.7272 -2.923048 7.848195 
1 1 1  -12   19    6 o   32.132   3.8909   34.369   4.4425   29.894   6.3892 4.475004 7.781834 
1 1 1  -12   19    7 o   45.360   2.8255   43.848   2.3806   46.872   5.1251 -3.023506 5.650990 
1 1 1  -12   19    8 f   48.797   2.0119   48.247   2.6269   49.347   3.0479 -1.099915 4.023733 
1 1 1  -12   19    9 o   45.951   2.0167   47.855   2.3428   44.047   3.2832 3.807384 4.033337 
1 1 1  -12   19   10 o   55.904   3.1770   56.577   2.6614   55.232   5.7698 1.345150 6.354033 
1 1 1  -12   19   11 o   29.219   3.9078   29.481   3.2085   28.956   7.1267 0.5245399 7.815684 
1 1 1  -12   19   12 o   12.761   3.6586   11.546   4.4664   13.976   5.7958 -2.430339 7.317113 
1 1 1  -12   19   13 o   36.126   2.6007   37.508   2.7663   34.745   4.4049 2.763260 5.201494 
1 1 1  -12   19   14 f   17.192   3.8394   19.080   4.7946   15.304   5.9980 3.775387 7.678817 
1 1 1  -12   19   15 o   14.238   3.6228   8.3314   3.8497   20.144   6.1383 -11.81255 7.245583 
1 1 1  -12   19   16 f   10.396   4.5143   10.396   4.5143  ?   ?       ?      ? 
1 1 1  -12   19   17 o   9.6213   4.4160   9.6213   4.4160  ?   ?       ?      ? 
1 1 1  -12   19   18 o   9.3411   4.1638   9.3411   4.1638  ?   ?       ?      ? 
1 1 1  -12   19   19 o   16.748   4.8910   16.748   4.8910  ?   ?       ?      ? 
1 1 1  -12   20    1 o   17.434   5.3133   19.270   8.2342   15.597   6.7172 3.673081 10.62652 
1 1 1  -12   20    2 o   27.223   5.1902   32.295   8.5303   22.152   5.9150 10.14303 10.38043 
1 1 1  -12   20    3 f   18.458   4.9992   18.364   6.9634   18.552   7.1748 -0.1879730 9.998347 
1 1 1  -12   20    4 o   18.180   4.8995   19.540   8.1184   16.820   5.4873 2.720076 9.798957 
1 1 1  -12   20    5 o   12.032   3.9027   10.534   4.7819   13.530   6.1692 -2.996514 7.805453 
1 1 1  -12   20    6 o   30.753   3.7416   32.482   3.2977   29.023   6.7173 3.458881 7.483134 
1 1 1  -12   20    7 o   15.314   4.2513   13.340   4.8275   17.288   6.9994 -3.948127 8.502695 
1 1 1  -12   20    8 o   25.010   4.1491   25.140   3.2360   24.880   7.6412 0.2598057 8.298134 
1 1 1  -12   20    9 o   32.168   3.9849   33.795   3.1844   30.541   7.3060 3.253782 7.969812 
1 1 1  -12   20   10 o   21.103   3.2648   21.045   4.4381   21.161   4.7895 -0.1150894 6.529624 
1 1 1  -12   20   11 o   19.543   3.3405   20.944   4.1128   18.142   5.2651 2.802254 6.680995 
1 1 1  -12   20   12 f   32.398   2.9054   33.085   3.0146   31.710   4.9676 1.374718 5.810776 
1 1 1  -12   20   13 o   16.694   4.0039   15.334   4.9886   18.055   6.2641 -2.721214 8.007763 
1 1 1  -12   20   14 o   11.847   3.5995   11.222   4.6287   12.472   5.5138 -1.249942 7.199080 
1 1 1  -12   20   15 o   21.489   3.7139   19.679   4.2650   23.298   6.0813 -3.619539 7.427792 
1 1 1  -12   20   16 o   10.361   4.5864   10.361   4.5864  ?   ?       ?      ? 
1 1 1  -12   20   17 o   15.572   5.4658   15.572   5.4658  ?   ?       ?      ? 
1 1 1  -12   21    1 o   16.689   4.8181   14.530   6.2839   18.848   7.3055 -4.318415 9.636271 
1 1 1  -12   21    2 f   13.768   4.4014   15.338   7.1880   12.197   5.0815 3.141009 8.802789 
1 1 1  -12   21    3 f   16.605   5.0414   15.213   7.1322   17.997   7.1269 -2.784359 10.08274 
1 1 1  -12   21    4 f   13.563   4.1284   11.076   4.6446   16.050   6.8267 -4.974578 8.256864 
1 1 1  -12   21    5 o   16.545   4.1392   18.030   4.9811   15.061   6.6122 2.968891 8.278391 
1 1 1  -12   21    6 o   18.882   4.2939   19.975   4.8156   17.789   7.1106 2.185274 8.587852 
1 1 1  -12   21    7 o   16.409   4.0344   18.302   4.6764   14.517   6.5755 3.784671 8.068834 
1 1 1  -12   21    8 f   17.166   3.8387   15.895   5.3049   18.438   5.5499 -2.542865 7.677402 
1 1 1  -12   21    9 o   17.563   4.2928   17.810   4.6897   17.316   7.1917 0.4941425 8.585697 
1 1 1  -12   21   10 o   25.189   4.1873   25.543   3.3942   24.835   7.6559 0.7079601 8.374543 
1 1 1  -12   21   11 o   15.287   3.9193   16.930   4.9207   13.644   6.1018 3.285648 7.838691 
1 1 1  -12   21   12 f   32.917   2.2728   32.101   3.1709   33.733   3.2571 -1.632164 4.545670 
1 1 1  -12   21   13 o   15.211   3.5338   14.172   5.0779   16.249   4.9158 -2.077045 7.067561 
1 1 1  -12   21   14 o   14.713   3.7414   15.878   4.7618   13.548   5.7722 2.330042 7.482891 
1 1 1  -11  -30    1 o   15.342   4.1176   15.302   6.4599   15.382   5.1077 -0.7951736E-01 8.235212 
1 1 1  -11  -30    2 o   15.503   4.2202   14.411   6.2455   16.595   5.6775 -2.183778 8.440347 
1 1 1  -11  -30    3 o   17.912   4.6146   14.028   6.1559   21.796   6.8763 -7.768402 9.229161 
1 1 1  -11  -30    4 o   15.552   4.1618   12.750   5.8040   18.353   5.9663 -5.603156 8.323642 
1 1 1  -11  -29    1 o   14.754   4.1591   17.197   6.6988   12.311   4.9314 4.886496 8.318202 
1 1 1  -11  -29    2 o   12.477   3.8429   11.874   5.5358   13.080   5.3317 -1.205729 7.685847 
1 1 1  -11  -29    3 o   14.848   4.1018   13.862   6.0620   15.834   5.5273 -1.971923 8.203627 
1 1 1  -11  -29    4 o   18.627   4.3409   17.455   6.7000   19.800   5.5212 -2.344429 8.681774 
1 1 1  -11  -29    5 o   14.710   4.2106   17.879   6.9031   11.542   4.8232 6.336699 8.421125 
1 1 1  -11  -29    6 f   14.632   3.9824   13.185   6.0266   16.079   5.2075 -2.893876 7.964755 
1 1 1  -11  -28    1 o   26.176   3.7360   29.516   6.2223   22.837   4.1367 6.679276 7.471905 
1 1 1  -11  -28    2 o   19.031   4.3524   18.540   6.6642   19.523   5.6002 -0.9833412 8.704822 
1 1 1  -11  -28    3 o   37.360   3.0693   36.893   5.1805   37.828   3.2932 -0.9349136 6.138617 
1 1 1  -11  -28    4 o   33.718   2.9985   35.018   4.9884   32.418   3.3286 2.599537 5.996952 
1 1 1  -11  -28    5 o   19.233   4.2402   16.228   6.6255   22.239   5.2936 -6.011763 8.480480 
1 1 1  -11  -28    6 o   21.627   3.6640   17.959   5.6603   25.294   4.6540 -7.335548 7.327949 
1 1 1  -11  -28    7 o   23.008   3.9773   17.294   6.9140   28.723   3.9333 -11.42929 7.954505 
1 1 1  -11  -28    8 o   22.875   4.0761   19.329   7.1032   26.422   4.0006 -7.093267 8.152290 
1 1 1  -11  -27    1 o   18.141   3.9396   16.142   6.1085   20.140   4.9769 -3.997698 7.879292 
1 1 1  -11  -27    2 o   39.048   2.2421   37.171   3.4235   40.924   2.8962 -3.753723 4.484222 
1 1 1  -11  -27    3 o   25.034   3.6145   20.517   6.1627   29.550   3.7788 -9.033163 7.228950 
1 1 1  -11  -27    4 o   28.996   2.8689   31.517   4.3380   26.475   3.7556 5.042246 5.737795 
1 1 1  -11  -27    5 o   22.122   3.2980   26.731   4.0987   17.513   5.1680 9.217344 6.595972 
1 1 1  -11  -27    6 o   16.980   4.0549   17.513   6.3673   16.447   5.0225 1.065762 8.109789 
1 1 1  -11  -27    7 o   12.966   4.0322   11.170   5.3542   14.762   6.0304 -3.592480 8.064356 
1 1 1  -11  -27    8 o   12.350   3.8779   12.997   5.9256   11.704   5.0040 1.293278 7.755780 
1 1 1  -11  -27    9 o   16.109   3.6317   13.490   5.3578   18.727   4.9040 -5.237675 7.263308 
1 1 1  -11  -27   10 o   14.834   3.9162   14.701   5.5282   14.967   5.5485 -0.2669983 7.832428 
1 1 1  -11  -26    1 o   12.039   3.5876   12.986   5.5630   11.092   4.5317 1.894193 7.175224 
1 1 1  -11  -26    2 o   51.338   2.4074   47.388   4.0839   55.287   2.5504 -7.898899 4.814853 
1 1 1  -11  -26    3 o   49.693   2.4646   48.292   3.7794   51.093   3.1644 -2.800148 4.929255 
1 1 1  -11  -26    4 o   13.419   3.5189   11.427   4.8204   15.411   5.1278 -3.983270 7.037800 
1 1 1  -11  -26    5 o   18.001   3.9480   16.801   6.2202   19.201   4.8637 -2.400164 7.895953 
1 1 1  -11  -26    6 o   38.615   2.6456   40.717   4.3868   36.513   2.9583 4.204571 5.291121 
1 1 1  -11  -26    7 o   17.126   3.9456   16.497   6.1892   17.754   4.8954 -1.257633 7.891217 
1 1 1  -11  -26    8 o   10.910   3.4471   10.952   5.1062   10.868   4.6322 0.8468246E-01 6.894238 
1 1 1  -11  -26    9 o   29.596   3.4729   26.542   5.8748   32.650   3.7056 -6.108095 6.945835 
1 1 1  -11  -26   10 o   22.801   3.7338   19.735   6.4549   25.866   3.7548 -6.130302 7.467512 
1 1 1  -11  -26   11 o   37.836   2.6410   39.079   4.1813   36.592   3.2274 2.486942 5.281929 
1 1 1  -11  -26   12 o   13.157   3.8451   12.976   5.9746   13.338   4.8418 -0.3617411 7.690160 
1 1 1  -11  -25    1 o   76.701   2.7047   76.486   4.2714   76.916   3.3190 -0.4302979 5.409306 
1 1 1  -11  -25    2 o   67.382   2.5926   66.361   4.4627   68.402   2.6401 -2.040840 5.185148 
1 1 1  -11  -25    3 o   20.237   3.3869   16.313   5.8877   24.160   3.3495 -7.846317 6.773815 
1 1 1  -11  -25    4 o   22.077   3.5196   19.324   6.0444   24.831   3.6076 -5.507257 7.039110 
1 1 1  -11  -25    5 o   15.228   3.9219   16.971   6.1529   13.485   4.8648 3.485791 7.843792 
1 1 1  -11  -25    6 o   22.430   3.5767   21.229   6.1529   23.631   3.6486 -2.401804 7.153324 
1 1 1  -11  -25    7 o   19.340   3.7919   19.932   6.1294   18.749   4.4659 1.183001 7.583765 
1 1 1  -11  -25    8 o   16.600   3.8322   21.164   6.0869   12.036   4.6576 9.127978 7.664434 
1 1 1  -11  -25    9 o   11.334   3.5385   13.407   5.6913   9.2609   4.2062 4.146502 7.076963 
1 1 1  -11  -25   10 o   13.698   3.6661   17.533   5.9686   9.8632   4.2586 7.669454 7.332104 
1 1 1  -11  -25   11 o   20.934   3.8164   22.033   5.4771   19.835   5.3161 2.198107 7.632763 
1 1 1  -11  -25   12 o   19.472   3.6563   18.185   5.7795   20.760   4.4803 -2.574518 7.312683 
1 1 1  -11  -25   13 o   22.196   3.4169   17.166   5.8108   27.225   3.5966 -10.05857 6.833792 
1 1 1  -11  -24    1 o   19.239   3.6803   18.593   6.0101   19.886   4.2492 -1.293331 7.360536 
1 1 1  -11  -24    2 o   33.032   2.5951   32.183   4.2988   33.880   2.9082 -1.696934 5.190100 
1 1 1  -11  -24    3 o   66.092   2.4035   65.502   4.2146   66.682   2.3116 -1.179672 4.806910 
1 1 1  -11  -24    4 o   14.906   3.7470   15.119   5.7973   14.694   4.7489 0.4250164 7.494047 
1 1 1  -11  -24    5 o   25.892   2.4913   23.520   3.8699   28.263   3.1386 -4.742201 4.982676 
1 1 1  -11  -24    6 o   50.844   2.2389   54.336   3.6394   47.352   2.6088 6.983925 4.477891 
1 1 1  -11  -24    7 o   20.888   2.6936   20.041   4.2718   21.736   3.2823 -1.695869 5.387191 
1 1 1  -11  -24    8 f   20.041   3.6603   24.964   5.5557   15.118   4.7670 9.845590 7.320547 
1 1 1  -11  -24    9 o   16.633   3.8451   16.960   6.0869   16.306   4.7001 0.6532021 7.690297 
1 1 1  -11  -24   10 f   40.882   2.1705   41.180   3.4893   40.585   2.5824 0.5950928 4.341009 
1 1 1  -11  -24   11 o   15.113   3.6279   14.518   5.5020   15.707   4.7302 -1.189449 7.255774 
1 1 1  -11  -24   12 o   36.638   2.4827   36.961   3.7671   36.316   3.2347 0.6453094 4.965300 
1 1 1  -11  -24   13 o   15.873   4.3415   16.106   5.6577   15.640   6.5868 0.4659338 8.683037 
1 1 1  -11  -24   14 f   17.046   4.4409   14.497   5.5416   19.595   6.9411 -5.098684 8.881854 
1 1 1  -11  -24   15 o   17.789   5.3436   16.774   6.7249   18.804   8.3063 -2.029352 10.68727 
1 1 1  -11  -23    1 o   86.101   3.0106   85.042   5.2708   87.161   2.9109 -2.118805 6.021198 
1 1 1  -11  -23    2 o   74.397   2.1101   73.493   3.2601   75.301   2.6799 -1.808395 4.220145 
1 1 1  -11  -23    3 o   31.260   2.4588   30.065   4.2707   32.454   2.4381 -2.388643 4.917584 
1 1 1  -11  -23    4 o   57.012   2.2060   60.309   3.6454   53.715   2.4852 6.593884 4.411933 
1 1 1  -11  -23    5 o   59.215   2.5022   59.242   4.3469   59.188   2.4795 0.5440521E-01 5.004337 
1 1 1  -11  -23    6 o   43.758   2.3702   43.184   4.0936   44.333   2.3904 -1.149021 4.740416 
1 1 1  -11  -23    7 o   34.535   2.4501   33.399   4.2417   35.670   2.4538 -2.270508 4.900286 
1 1 1  -11  -23    8 o   64.326   2.6339   62.181   4.6053   66.470   2.5574 -4.289246 5.267773 
1 1 1  -11  -23    9 o   33.215   2.4298   32.033   4.0968   34.398   2.6138 -2.364403 4.859563 
1 1 1  -11  -23   10 o   45.162   2.1186   43.949   3.5029   46.375   2.3842 -2.426270 4.237283 
1 1 1  -11  -23   11 o   13.502   3.5392   15.592   5.4959   11.411   4.4609 4.180923 7.078480 
1 1 1  -11  -23   12 o   12.250   3.4282   15.192   5.4621   9.3073   4.1445 5.885091 6.856484 
1 1 1  -11  -23   13 o   13.059   3.9237   12.941   5.2372   13.176   5.8443 -0.2351465 7.847495 
1 1 1  -11  -23   14 o   28.779   3.8258   29.322   4.0964   28.235   6.4626 1.087412 7.651542 
1 1 1  -11  -23   15 o   17.788   5.0227   15.996   5.5773   19.580   8.3549 -3.584514 10.04537 
1 1 1  -11  -23   16 o   13.072   4.1378   13.593   5.9241   12.552   5.7783 1.040068 8.275513 
1 1 1  -11  -22    1 o   37.727   2.2387   35.992   3.9279   39.462   2.1490 -3.469692 4.477367 
1 1 1  -11  -22    2 o   71.638   2.4906   71.079   4.4811   72.198   2.1753 -1.118507 4.981176 
1 1 1  -11  -22    3 o   46.512   2.0620   49.181   3.4610   43.843   2.2425 5.338104 4.123971 
1 1 1  -11  -22    4 f   67.271   2.3690   72.079   3.9270   62.462   2.6509 9.616932 4.737993 
1 1 1  -11  -22    5 o   56.003   2.2925   55.763   3.9361   56.244   2.3513 -0.4808731 4.584922 
1 1 1  -11  -22    6 o   33.014   2.0020   33.945   2.9915   32.083   2.6614 1.861565 4.003985 
1 1 1  -11  -22    7 o   18.943   3.3889   17.071   5.8699   20.815   3.3888 -3.743288 6.777879 
1 1 1  -11  -22    8 o   38.323   2.2757   40.178   3.7816   36.467   2.5326 3.711662 4.551362 
1 1 1  -11  -22    9 o   28.885   2.5443   27.651   4.3207   30.118   2.6879 -2.467073 5.088550 
1 1 1  -11  -22   10 f   15.832   3.4173   17.697   5.3470   13.967   4.2570 3.729727 6.834666 
1 1 1  -11  -22   11 o   45.945   2.0607   46.626   3.4147   45.265   2.3078 1.361027 4.121407 
1 1 1  -11  -22   12 o   31.419   3.5561   34.761   3.3932   28.076   6.2506 6.684706 7.112223 
1 1 1  -11  -22   13 o   27.648   3.6791   31.704   3.6526   23.592   6.3875 8.112545 7.358140 
1 1 1  -11  -22   14 o   11.206   3.6177   10.858   4.8127   11.554   5.4028 -0.6954994 7.235463 
1 1 1  -11  -22   15 o   21.153   4.3512   24.364   5.6252   17.942   6.6398 6.422256 8.702317 
1 1 1  -11  -22   16 o   14.804   4.7288   12.007   5.4116   17.600   7.7563 -5.593519 9.457616 
1 1 1  -11  -22   17 o   22.510   4.4602   26.182   5.9728   18.839   6.6256 7.343658 8.920331 
1 1 1  -11  -21    1 o   87.877   2.8922   89.524   4.8600   86.230   3.1370 3.293373 5.784436 
1 1 1  -11  -21    2 o   51.553   2.1177   52.976   3.5072   50.129   2.3745 2.847343 4.235452 
1 1 1  -11  -21    3 f  102.021   2.9955  103.805   5.2460  100.238   2.8936 3.567177 5.991067 
1 1 1  -11  -21    4 o   75.527   2.4955   77.391   4.2653   73.663   2.5917 3.727432 4.990954 
1 1 1  -11  -21    5 o   49.360   2.2122   50.148   3.7885   48.571   2.2852 1.577068 4.424343 
1 1 1  -11  -21    6 o   78.108   2.7545   77.890   4.7708   78.327   2.7548 -0.4367523 5.509062 
1 1 1  -11  -21    7 o   27.270   2.8212   25.871   5.0668   28.670   2.4830 -2.799484 5.642500 
1 1 1  -11  -21    8 o   20.403   3.1896   24.845   5.0171   15.962   3.9399 8.883032 6.379253 
1 1 1  -11  -21    9 o   15.692   3.3073   16.290   5.2648   15.094   4.0045 1.196033 6.614676 
1 1 1  -11  -21   10 o   10.806   3.0808   10.388   4.6060   11.223   4.0925 -0.8350849 6.161506 
1 1 1  -11  -21   11 o   39.934   2.6765   41.614   3.2075   38.254   4.2856 3.359612 5.353032 
1 1 1  -11  -21   12 o   33.767   3.2635   36.949   3.2540   30.585   5.6580 6.363771 6.526930 
1 1 1  -11  -21   13 o   19.170   3.9502   19.338   5.0979   19.003   6.0354 0.3349380 7.900311 
1 1 1  -11  -21   14 o   45.017   2.8856   44.766   3.3895   45.268   4.6710 -0.5011444 5.771245 
1 1 1  -11  -21   15 o   42.152   2.7631   38.700   3.5188   45.605   4.2612 -6.904972 5.526267 
1 1 1  -11  -21   16 o   18.580   4.2548   18.653   5.4131   18.507   6.5659 0.1468277 8.509512 
1 1 1  -11  -21   17 o   14.584   4.2190   11.659   5.2947   17.509   6.5702 -5.849282 8.438088 
1 1 1  -11  -21   18 o   14.451   4.6994   11.313   5.2097   17.589   7.8228 -6.275353 9.398815 
1 1 1  -11  -21   19 o   19.142   4.5037   23.281   6.2696   15.003   6.4672 8.277516 9.007302 
1 1 1  -11  -20    1 o   17.018   3.5980   16.684   5.8606   17.352   4.1756 -0.6684418 7.195957 
1 1 1  -11  -20    2 o   87.306   2.9636   86.963   5.1838   87.650   2.8742 -0.6877594 5.927286 
1 1 1  -11  -20    3 f   79.257   2.6427   77.345   4.7732   81.170   2.2699 -3.825485 5.285477 
1 1 1  -11  -20    4 o   85.790   2.7955   84.080   4.9527   87.500   2.5943 -3.420036 5.591068 
1 1 1  -11  -20    5 o   57.343   2.2854   55.880   3.9777   58.805   2.2518 -2.924633 4.570810 
1 1 1  -11  -20    6 o   93.253   3.0180   93.297   5.2806   93.209   2.9238 0.8772278E-01 6.036025 
1 1 1  -11  -20    7 o   75.184   2.6415   74.073   4.5889   76.295   2.6177 -2.221466 5.283054 
1 1 1  -11  -20    8 o   22.040   2.8200   21.594   5.0709   22.486   2.4690 -0.8913746 5.639996 
1 1 1  -11  -20    9 o   17.396   3.0921   16.950   5.0946   17.843   3.5055 -0.8924103 6.184153 
1 1 1  -11  -20   10 o   31.490   2.0504   33.555   3.3057   29.426   2.4268 4.129122 4.100830 
1 1 1  -11  -20   11 o   22.366   3.7598   22.816   4.2958   21.917   6.1717 0.8985653 7.519557 
1 1 1  -11  -20   12 f   19.617   4.1202   16.877   5.1225   22.357   6.4547 -5.479923 8.240339 
1 1 1  -11  -20   13 o   40.804   2.5737   41.272   3.0774   40.336   4.1261 0.9366226 5.147358 
1 1 1  -11  -20   14 o   15.848   3.5586   20.448   4.8280   11.247   5.2293 9.201198 7.117237 
1 1 1  -11  -20   15 o   23.870   3.7341   27.998   3.7327   19.743   6.4684 8.254452 7.468183 
1 1 1  -11  -20   16 o   23.001   3.7720   16.862   5.3146   29.141   5.3541 -12.27906 7.543945 
1 1 1  -11  -20   17 o   19.607   4.0885   16.633   5.4472   22.581   6.0986 -5.948500 8.177089 
1 1 1  -11  -20   18 f   15.783   4.8458   13.015   5.6221   18.551   7.8944 -5.535325 9.691677 
1 1 1  -11  -20   19 o   18.552   4.5300   14.411   5.9715   22.694   6.8136 -8.283240 9.060021 
1 1 1  -11  -20   20 o   15.834   4.9524   12.957   5.7692   18.712   8.0511 -5.754354 9.904746 
1 1 1  -11  -19    1 f  106.193   2.6991  104.417   4.3056  107.970   3.2560 -3.553375 5.398127 
1 1 1  -11  -19    2 o   87.519   2.9076   87.883   5.0305   87.155   2.9175 0.7275696 5.815299 
1 1 1  -11  -19    3 o   61.949   2.3620   60.138   3.6371   63.760   3.0145 -3.621838 4.723950 
1 1 1  -11  -19    4 f   20.533   3.1642   22.942   4.9430   18.124   3.9516 4.818508 6.328370 
1 1 1  -11  -19    5 o   46.945   2.2296   45.673   3.9532   48.217   2.0630 -2.544712 4.459108 
1 1 1  -11  -19    6 o   50.426   2.1178   50.957   3.6006   49.895   2.2307 1.061760 4.235644 
1 1 1  -11  -19    7 o   13.304   3.4751   15.946   5.7064   10.662   3.9675 5.283824 6.950111 
1 1 1  -11  -19    8 o   28.791   2.2606   32.385   3.6758   25.197   2.6325 7.188162 4.521190 
1 1 1  -11  -19    9 o   44.192   1.8306   49.520   2.8878   38.863   2.2506 10.65749 3.661185 
1 1 1  -11  -19   10 o   35.433   1.7970   36.533   2.9948   34.334   1.9869 2.198837 3.593939 
1 1 1  -11  -19   11 o   20.419   3.8066   20.073   4.6228   20.764   6.0489 -0.6911411 7.613135 
1 1 1  -11  -19   12 o   14.838   3.8796   13.197   4.9315   16.478   5.9904 -3.280972 7.759164 
1 1 1  -11  -19   13 o   25.951   3.3277   28.770   3.4280   23.131   5.7048 5.639042 6.655468 
1 1 1  -11  -19   14 o   12.419   3.7021   9.5210   4.3370   15.318   6.0012 -5.796856 7.404265 
1 1 1  -11  -19   15 o   51.193   2.5001   51.963   3.0713   50.423   3.9459 1.540470 5.000299 
1 1 1  -11  -19   16 o   36.212   2.8244   37.445   3.3495   34.979   4.5486 2.466045 5.648793 
1 1 1  -11  -19   17 o   14.824   4.1254   15.841   5.7921   13.806   5.8760 2.035316 8.250818 
1 1 1  -11  -19   18 o   46.995   3.4526   50.508   4.6704   43.482   5.0862 7.025509 6.905224 
1 1 1  -11  -19   19 o   45.915   4.8843   50.733   5.2351   41.096   8.2473 9.637363 9.768524 
1 1 1  -11  -19   20 o   19.154   4.7879   18.225   6.7442   20.084   6.7980 -1.859549 9.575850 
1 1 1  -11  -19   21 o   16.402   4.9259   15.686   6.8169   17.117   7.1125 -1.431325 9.851775 
1 1 1  -11  -18    1 o  157.962   4.1336  ?   ?   157.962   4.1336      ?      ? 
1 1 1  -11  -18    2 o  103.157   3.1852  106.264   5.3908  100.049   3.3944 6.214821 6.370498 
1 1 1  -11  -18    3 o   65.140   2.3765   63.432   4.1440   66.848   2.3277 -3.416351 4.753001 
1 1 1  -11  -18    4 o   32.883   2.0719   32.937   3.5053   32.828   2.2099 0.1091194 4.143779 
1 1 1  -11  -18    5 o   59.439   2.3619   60.986   4.1824   57.892   2.1959 3.094608 4.723784 
1 1 1  -11  -18    6 o   88.796   2.9068   88.876   5.1282   88.716   2.7384 0.1602554 5.813575 
1 1 1  -11  -18    7 o   17.303   3.2763   18.365   5.5642   16.242   3.4607 2.123049 6.552668 
1 1 1  -11  -18    8 o   25.309   2.4249   25.772   4.2064   24.846   2.4140 0.9257221 4.849831 
1 1 1  -11  -18    9 o   52.892   1.9828   54.141   3.4893   51.643   1.8845 2.497223 3.965619 
1 1 1  -11  -18   10 o   14.832   3.9438   16.731   5.6367   12.932   5.5174 3.799271 7.887630 
1 1 1  -11  -18   11 o   57.305   2.7315   57.191   3.6799   57.419   4.0376 -0.2278442 5.462958 
1 1 1  -11  -18   12 o   23.139   3.3828   22.415   4.3639   23.862   5.1701 -1.447569 6.765593 
1 1 1  -11  -18   13 o   33.030   2.4781   34.636   2.9637   31.424   3.9725 3.212076 4.956192 
1 1 1  -11  -18   14 o   12.795   3.4366   9.9456   4.4021   15.645   5.2785 -5.699530 6.873176 
1 1 1  -11  -18   15 o   13.550   3.6192   11.048   4.6548   16.052   5.5433 -5.003780 7.238488 
1 1 1  -11  -18   16 o   35.496   3.0112   37.421   3.1597   33.571   5.1268 3.849323 6.022305 
1 1 1  -11  -18   17 o   43.258   2.5494   43.922   3.1545   42.593   4.0059 1.328552 5.098856 
1 1 1  -11  -18   18 o   30.349   4.4746   32.337   3.6172   28.361   8.1856 3.976341 8.949147 
1 1 1  -11  -18   19 o   31.879   3.8626   35.848   5.1079   27.910   5.7954 7.937159 7.725143 
1 1 1  -11  -18   20 o   42.838   3.7831   42.579   5.2294   43.098   5.4683 -0.5188599 7.566278 
1 1 1  -11  -18   21 o   27.379   4.7980   30.719   6.1280   24.039   7.3845 6.680838 9.596012 
1 1 1  -11  -18   22 o   17.677   4.7683   19.878   6.8042   15.476   6.6819 4.402530 9.536524 
1 1 1  -11  -17    1 o   64.508   2.8132  ?   ?    64.508   2.8132      ?      ? 
1 1 1  -11  -17    2 o  100.126   3.1048   98.972   5.4356  101.280   3.0023 -2.307465 6.209651 
1 1 1  -11  -17    3 o  107.015   3.6159  104.974   6.4625  109.056   3.2460 -4.082199 7.231861 
1 1 1  -11  -17    4 o   49.814   1.9059   49.516   3.2338   50.112   2.0179 -0.5955811 3.811794 
1 1 1  -11  -17    5 o   29.176   2.3954   29.980   4.1101   28.371   2.4616 1.608055 4.790812 
1 1 1  -11  -17    6 o   47.361   2.2477   46.261   4.0522   48.461   1.9461 -2.200050 4.495336 
1 1 1  -11  -17    7 o   56.313   2.1280   59.256   3.6081   53.370   2.2571 5.886452 4.255964 
1 1 1  -11  -17    8 o   14.154   3.4669   17.117   5.7954   11.191   3.8067 5.925789 6.933820 
1 1 1  -11  -17    9 o   30.299   2.0014   29.775   3.3893   30.822   2.1295 -1.046957 4.002800 
1 1 1  -11  -17   10 o   31.716   2.6338   31.706   3.2094   31.725   4.1770 -0.1930809E-01 5.267619 
1 1 1  -11  -17   11 o   14.863   3.7871   10.690   4.5815   19.036   6.0314 -8.346161 7.574153 
1 1 1  -11  -17   12 o   31.984   2.4473   28.913   3.3181   35.056   3.5982 -6.142626 4.894536 
1 1 1  -11  -17   13 o   40.268   2.2785   35.672   3.1459   44.865   3.2969 -9.192429 4.557024 
1 1 1  -11  -17   14 o   25.502   3.0584   25.069   3.6544   25.934   4.9052 -0.8649063 6.116798 
1 1 1  -11  -17   15 o   41.925   2.3928   40.285   3.1243   43.565   3.6249 -3.280094 4.785518 
1 1 1  -11  -17   16 o   18.007   3.6907   12.668   4.9201   23.347   5.5025 -10.67855 7.381433 
1 1 1  -11  -17   17 o   19.139   4.1168   19.594   5.7603   18.685   5.8830 0.9089508 8.233536 
1 1 1  -11  -17   18 o   31.887   3.5192   42.196   3.0987   21.579   6.3195 20.61697 7.038310 
1 1 1  -11  -17   19 o   37.994   3.2262   39.176   4.7050   36.812   4.4155 2.363907 6.452405 
1 1 1  -11  -17   20 o   44.325   5.2583   46.874   4.5108   41.776   9.5002 5.097313 10.51669 
1 1 1  -11  -17   21 f   28.498   4.4485   26.971   6.3091   30.024   6.2730 -3.053118 8.896918 
1 1 1  -11  -17   22 o   14.840   6.2109   14.840   6.2109  ?   ?       ?      ? 
1 1 1  -11  -16    1 o  102.390   3.2358  ?   ?   102.390   3.2358      ?      ? 
1 1 1  -11  -16    2 f   50.813   2.0302  ?   ?    50.813   2.0302      ?      ? 
1 1 1  -11  -16    3 o  131.338   4.1990  130.832   7.4727  131.843   3.8321 -1.011551 8.397929 
1 1 1  -11  -16    4 o   59.315   1.8343   59.667   2.9737   58.963   2.1485 0.7036896 3.668678 
1 1 1  -11  -16    5 o   24.379   2.2666   24.137   3.9668   24.622   2.1942 -0.4847183 4.533191 
1 1 1  -11  -16    6 o   94.946   3.2287  102.714   5.3051   87.178   3.6814 15.53619 6.457367 
1 1 1  -11  -16    7 o   42.865   1.8450   43.799   3.1763   41.931   1.8781 1.868099 3.689967 
1 1 1  -11  -16    8 o  141.256   4.3225  140.447   7.4869  142.066   4.3224 -1.619019 8.645016 
1 1 1  -11  -16    9 o   59.823   2.0826   59.592   3.3529   60.054   2.4712 -0.4618149 4.165141 
1 1 1  -11  -16   10 o   19.160   3.6756   15.981   4.9818   22.339   5.4057 -6.357871 7.351206 
1 1 1  -11  -16   11 o   44.479   2.1612   43.188   2.8229   45.770   3.2733 -2.581741 4.322419 
1 1 1  -11  -16   12 o   47.508   2.1948   44.843   3.0197   50.172   3.1858 -5.328400 4.389528 
1 1 1  -11  -16   13 o  103.468   4.0406  107.233   5.7614   99.704   5.6666 7.529213 8.081102 
1 1 1  -11  -16   14 o   58.794   2.4078   60.635   3.3811   56.953   3.4291 3.682358 4.815629 
1 1 1  -11  -16   15 o   43.125   2.3216   42.748   2.8325   43.502   3.6790 -0.7542305 4.643113 
1 1 1  -11  -16   16 o   18.386   3.6001   19.669   4.7644   17.103   5.3986 2.566107 7.200273 
1 1 1  -11  -16   17 o   23.453   3.4503   21.565   4.4147   25.342   5.3037 -3.777399 6.900675 
1 1 1  -11  -16   18 o   42.204   2.8848   56.118   3.7023   28.291   4.4250 27.82672 5.769562 
1 1 1  -11  -16   19 o   69.027   3.2080   71.938   4.1996   66.116   4.8507 5.821632 6.416028 
1 1 1  -11  -16   20 o   42.056   3.3691   40.916   4.8294   43.196   4.6991 -2.279922 6.738282 
1 1 1  -11  -16   21 o   24.850   4.7182   22.901   6.2151   26.799   7.1005 -3.897438 9.436321 
1 1 1  -11  -16   22 o   14.325   4.0505   13.618   5.6986   15.032   5.7578 -1.414394 8.101012 
1 1 1  -11  -16   23 o   15.934   4.7210   16.575   6.5762   15.294   6.7754 1.280898 9.442070 
1 1 1  -11  -15    1 o  137.952   4.6162  ?   ?   137.952   4.6162      ?      ? 
1 1 1  -11  -15    2 o  116.203   3.4178  ?   ?   116.203   3.4178      ?      ? 
1 1 1  -11  -15    3 o   72.166   2.0417   71.817   3.4135   72.516   2.2412 -0.6980057 4.083477 
1 1 1  -11  -15    4 o   68.776   1.9266   70.593   2.9682   66.959   2.4569 3.634315 3.853144 
1 1 1  -11  -15    5 o   31.375   1.5288   31.704   2.3736   31.046   1.9276 0.6576214 3.057666 
1 1 1  -11  -15    6 o  114.712   3.0821  116.110   5.1431  113.313   3.3977 2.797073 6.164113 
1 1 1  -11  -15    7 o   56.390   1.6986   56.230   2.8581   56.550   1.8365 -0.3200378 3.397274 
1 1 1  -11  -15    8 o   41.591   1.5186   44.543   2.4852   38.639   1.7458 5.903732 3.037116 
1 1 1  -11  -15    9 o   76.448   2.1161   76.670   3.5565   76.227   2.2942 0.4432907 4.232239 
1 1 1  -11  -15   10 o   94.176   3.4850  100.892   4.2942   87.461   5.4900 13.43127 6.969987 
1 1 1  -11  -15   11 o   54.082   2.1424   53.743   2.8513   54.420   3.1985 -0.6770592 4.284847 
1 1 1  -11  -15   12 o   33.704   2.4131   33.465   3.2729   33.943   3.5470 -0.4777336 4.826291 
1 1 1  -11  -15   13 o   12.955   3.4437   15.659   5.2074   10.251   4.5077 5.408771 6.887464 
1 1 1  -11  -15   14 o   56.146   2.3445   55.647   3.1634   56.645   3.4612 -0.9979668 4.689087 
1 1 1  -11  -15   15 o   32.943   2.4035   31.940   3.2428   33.947   3.5485 -2.006895 4.807085 
1 1 1  -11  -15   16 o   56.080   2.6730   56.706   3.5310   55.453   4.0139 1.252937 5.345971 
1 1 1  -11  -15   17 o   45.664   2.3980   46.884   2.9377   44.444   3.7910 2.440819 4.795957 
1 1 1  -11  -15   18 o   61.347   2.9426   59.690   4.0861   63.004   4.2353 -3.313549 5.885109 
1 1 1  -11  -15   19 o   15.515   3.8157   12.238   4.9542   18.791   5.8046 -6.552972 7.631319 
1 1 1  -11  -15   20 o   37.342   3.4305   34.808   4.4272   39.876   5.2416 -5.068527 6.861057 
1 1 1  -11  -15   21 o   22.521   3.4497   32.101   4.4266   12.940   5.2923 19.16113 6.899481 
1 1 1  -11  -15   22 o   20.184   4.1063   22.486   5.7453   17.882   5.8685 4.603598 8.212663 
1 1 1  -11  -15   23 o   13.228   3.9496   14.110   5.7677   12.347   5.3973 1.763627 7.899183 
1 1 1  -11  -15   24 o   12.123   3.7947   12.740   5.5410   11.507   5.1863 1.233324 7.589491 
1 1 1  -11  -14    1 o   71.608   2.3655  ?   ?    71.608   2.3655      ?      ? 
1 1 1  -11  -14    2 o   59.430   2.2901  ?   ?    59.430   2.2901      ?      ? 
1 1 1  -11  -14    3 o  107.679   3.0844  ?   ?   107.679   3.0844      ?      ? 
1 1 1  -11  -14    4 f   33.817   1.4444   35.035   2.2796   32.599   1.7744 2.436165 2.888749 
1 1 1  -11  -14    5 o   95.025   2.4463   94.707   4.0467   95.343   2.7499 -0.6355362 4.892605 
1 1 1  -11  -14    6 o  146.225   3.8912  146.643   6.5170  145.807   4.2538 0.8358459 7.782467 
1 1 1  -11  -14    7 o  142.211   3.6718  150.123   5.7163  134.298   4.6101 15.82530 7.343659 
1 1 1  -11  -14    8 o   50.938   1.6285   50.965   2.6668   50.911   1.8699 0.5361557E-01 3.257088 
1 1 1  -11  -14    9 o  119.333   3.1322  119.528   5.0807  119.138   3.6644 0.3907623 6.264330 
1 1 1  -11  -14   10 o  125.842   4.1599  128.351   5.1339  123.332   6.5470 5.018761 8.319807 
1 1 1  -11  -14   11 o   66.394   2.0691   64.067   2.9237   68.721   2.9285 -4.654228 4.138155 
1 1 1  -11  -14   12 o  110.008   3.6204  110.831   5.0238  109.185   5.2144 1.645882 7.240743 
1 1 1  -11  -14   13 o   93.562   2.8727   93.305   3.7849   93.819   4.3225 -0.5137711 5.745405 
1 1 1  -11  -14   14 o   50.110   2.3668   50.747   3.1501   49.474   3.5331 1.272900 4.733500 
1 1 1  -11  -14   15 o   31.165   2.5260   30.959   3.4634   31.372   3.6780 -0.4133854 5.051972 
1 1 1  -11  -14   16 o   30.988   2.4706   31.251   3.0954   30.725   3.8515 0.5261040 4.941231 
1 1 1  -11  -14   17 o   46.032   2.3235   45.848   2.8721   46.216   3.6531 -0.3677902 4.646969 
1 1 1  -11  -14   18 o   70.797   3.2369   66.933   4.2399   74.662   4.8922 -7.728851 6.473792 
1 1 1  -11  -14   19 o   30.770   2.8415   29.065   3.4613   32.476   4.5072 -3.410730 5.682961 
1 1 1  -11  -14   20 o   38.758   2.5019   40.477   3.0734   37.039   3.9486 3.438496 5.003726 
1 1 1  -11  -14   21 o   18.647   4.1422   19.689   6.0857   17.606   5.6211 2.083139 8.284467 
1 1 1  -11  -14   22 o   13.388   3.8355   14.342   5.6480   12.434   5.1908 1.907961 7.671015 
1 1 1  -11  -14   23 o   17.355   4.6461   18.109   6.0914   16.600   7.0171 1.509718 9.292189 
1 1 1  -11  -14   24 o   11.768   5.2791   11.768   5.2791  ?   ?       ?      ? 
1 1 1  -11  -14   25 o   16.355   4.7780   14.529   5.9484   18.181   7.4790 -3.652535 9.556097 
1 1 1  -11  -13    1 o  171.391   4.4798  169.391   7.1969  173.392   5.3366 -4.001160 8.959630 
1 1 1  -11  -13    2 o  203.245   6.4337  ?   ?   203.245   6.4337      ?      ? 
1 1 1  -11  -13    3 o   81.001   2.5995  ?   ?    81.001   2.5995      ?      ? 
1 1 1  -11  -13    4 o   52.519   1.8066  ?   ?    52.519   1.8066      ?      ? 
1 1 1  -11  -13    5 o  112.839   2.9316  118.872   4.6357  106.806   3.5901 12.06603 5.863270 
1 1 1  -11  -13    6 o   86.405   2.2164   91.047   3.5835   81.763   2.6091 9.284805 4.432749 
1 1 1  -11  -13    7 o   88.356   2.3426   95.043   3.6415   81.668   2.9480 13.37474 4.685184 
1 1 1  -11  -13    8 o   60.054   1.6183   62.666   2.5598   57.441   1.9807 5.224602 3.236578 
1 1 1  -11  -13    9 f  180.715   4.5669  182.653   7.4112  178.776   5.3386 3.876602 9.133782 
1 1 1  -11  -13   10 o   20.069   2.5960   16.870   4.0318   23.267   3.2712 -6.396772 5.191904 
1 1 1  -11  -13   11 o   79.389   2.6116   80.962   3.5750   77.817   3.8079 3.145302 5.223121 
1 1 1  -11  -13   12 o   25.936   2.1618   25.281   2.9109   26.591   3.1969 -1.309872 4.323601 
1 1 1  -11  -13   13 o   70.433   2.5554   68.610   3.2278   72.255   3.9625 -3.645142 5.110770 
1 1 1  -11  -13   14 o   86.777   2.4678   85.181   3.4636   88.374   3.5161 -3.193207 4.935508 
1 1 1  -11  -13   15 o   32.914   2.0998   32.304   2.3917   33.524   3.4519 -1.220631 4.199506 
1 1 1  -11  -13   16 o   81.236   3.2133   83.687   4.5942   78.785   4.4938 4.901917 6.426590 
1 1 1  -11  -13   17 o   40.849   2.3208   38.559   2.9286   43.139   3.6012 -4.580208 4.641689 
1 1 1  -11  -13   18 o   53.071   2.4608   50.111   3.1491   56.032   3.7822 -5.920864 4.921621 
1 1 1  -11  -13   19 o   25.136   2.7360   24.930   3.6980   25.342   4.0334 -0.4117966 5.472021 
1 1 1  -11  -13   20 o   34.986   2.7489   35.736   3.5877   34.236   4.1657 1.499321 5.497736 
1 1 1  -11  -13   21 o   18.751   3.7737   24.440   5.4526   13.061   5.2185 11.37941 7.547401 
1 1 1  -11  -13   22 o   13.754   3.9333   14.391   5.7642   13.116   5.3532 1.275496 7.866543 
1 1 1  -11  -13   23 o   18.484   4.3969   19.723   6.7460   17.245   5.6413 2.477728 8.793861 
1 1 1  -11  -13   24 o   14.710   4.0052   11.348   5.1779   18.072   6.1119 -6.724073 8.010377 
1 1 1  -11  -13   25 o   15.286   6.1212   15.286   6.1212  ?   ?       ?      ? 
1 1 1  -11  -12    1 o  122.323   3.6070  121.985   4.9970  122.662   5.2030 -0.6767502 7.213967 
1 1 1  -11  -12    2 f   46.339   1.7358  ?   ?    46.339   1.7358      ?      ? 
1 1 1  -11  -12    3 o  112.077   3.7699  ?   ?   112.077   3.7699      ?      ? 
1 1 1  -11  -12    4 o  161.224   4.7090  ?   ?   161.224   4.7090      ?      ? 
1 1 1  -11  -12    5 o  178.730   4.7765  181.975   7.9924  175.485   5.2326 6.489441 9.552924 
1 1 1  -11  -12    6 o   46.363   1.3710   48.300   2.1175   44.426   1.7419 3.874226 2.741919 
1 1 1  -11  -12    7 o   42.389   1.3645   41.133   2.1677   43.646   1.6580 -2.512299 2.729063 
1 1 1  -11  -12    8 o   76.947   2.0501   76.754   3.2681   77.139   2.4759 -0.3846588 4.100104 
1 1 1  -11  -12    9 o  108.495   2.8654  110.953   4.5767  106.036   3.4489 4.916672 5.730755 
1 1 1  -11  -12   10 o  230.972   7.2911  229.982   9.6568  231.963   10.926 -1.981369 14.58217 
1 1 1  -11  -12   11 o  151.425   4.9040  150.397   6.7569  152.453   7.1093 -2.056076 9.808043 
1 1 1  -11  -12   12 o   27.901   1.7687   25.834   2.2585   29.969   2.7225 -4.134840 3.537350 
1 1 1  -11  -12   13 o  109.615   3.5743  109.147   4.5399  110.084   5.5220 -0.9363632 7.148694 
1 1 1  -11  -12   14 o   72.216   2.1124   69.404   2.9189   75.028   3.0542 -5.624481 4.224751 
1 1 1  -11  -12   15 o   58.348   2.3340   56.361   2.8000   60.335   3.7349 -3.974247 4.667909 
1 1 1  -11  -12   16 o   28.622   2.3446   26.878   2.6678   30.367   3.8564 -3.488819 4.689270 
1 1 1  -11  -12   17 o   64.221   2.5780   64.280   3.2036   64.163   4.0401 0.1162338 5.156059 
1 1 1  -11  -12   18 o   78.002   3.4358   78.385   4.5297   77.619   5.1672 0.7652435 6.871572 
1 1 1  -11  -12   19 o   17.706   3.4707   15.566   4.8144   19.847   5.0005 -4.281843 6.941451 
1 1 1  -11  -12   20 o   22.147   3.0625   20.587   4.2395   23.708   4.4208 -3.121630 6.125074 
1 1 1  -11  -12   21 o   24.959   3.3448   24.586   4.5290   25.332   4.9232 -0.7455082 6.689570 
1 1 1  -11  -12   22 f   35.807   2.9302   35.002   4.1173   36.613   4.1703 -1.611618 5.860315 
1 1 1  -11  -12   23 o   28.698   3.3520   30.693   4.4215   26.703   5.0393 3.990517 6.704062 
1 1 1  -11  -12   24 o   13.558   3.9039   15.653   5.9585   11.463   5.0455 4.189414 7.807736 
1 1 1  -11  -12   25 o   13.607   4.0913   16.485   6.6565   10.729   4.7587 5.755104 8.182589 
1 1 1  -11  -12   26 o   9.7308   3.2990   10.462   4.9940   8.9999   4.3119 1.461744 6.597933 
1 1 1  -11  -11    1 o   89.366   2.2264   92.263   3.6258   86.468   2.5850 5.795273 4.452889 
1 1 1  -11  -11    2 o  200.595   5.4769  201.096   9.1904  200.094   5.9601 1.002365 10.95378 
1 1 1  -11  -11    3 o  214.125   6.6541  ?   ?   214.125   6.6541      ?      ? 
1 1 1  -11  -11    4 o   97.882   3.0747  ?   ?    97.882   3.0747      ?      ? 
1 1 1  -11  -11    5 o  155.709   4.2999  ?   ?   155.709   4.2999      ?      ? 
1 1 1  -11  -11    6 o  170.185   4.4737  181.481   7.0428  158.890   5.5187 22.59099 8.947490 
1 1 1  -11  -11    7 o  154.189   4.0353  157.920   6.5585  150.459   4.7034 7.460388 8.070671 
1 1 1  -11  -11    8 f   18.596   1.5053   17.542   2.5943   19.650   1.5276 -2.107975 3.010672 
1 1 1  -11  -11    9 o   68.139   1.8631   73.879   2.9049   62.399   2.3337 11.48016 3.726192 
1 1 1  -11  -11   10 o  136.006   4.3511  144.735   5.6694  127.276   6.6019 17.45855 8.702110 
1 1 1  -11  -11   11 o  144.484   4.3647  142.409   6.2367  146.559   6.1079 -4.150421 8.729391 
1 1 1  -11  -11   12 o   46.790   1.7928   51.280   2.2872   42.300   2.7614 8.979374 3.585628 
1 1 1  -11  -11   13 o   91.302   2.7344   89.768   3.6446   92.835   4.0774 -3.067337 5.468832 
1 1 1  -11  -11   14 o   52.361   2.1692   58.896   2.5406   45.827   3.5168 13.06979 4.338470 
1 1 1  -11  -11   15 o   51.203   2.0587   46.357   2.3613   56.050   3.3730 -9.692539 4.117430 
1 1 1  -11  -11   16 o   20.388   2.7591   21.979   3.3341   18.798   4.3970 3.181416 5.518117 
1 1 1  -11  -11   17 o   62.735   2.0993   60.897   3.0462   64.574   2.8894 -3.676491 4.198561 
1 1 1  -11  -11   18 o   31.961   2.2346   32.552   2.6310   31.370   3.6126 1.182768 4.469165 
1 1 1  -11  -11   19 o   39.880   2.2221   39.007   2.7524   40.753   3.4892 -1.746029 4.444178 
1 1 1  -11  -11   20 o   21.305   3.0097   20.234   4.0473   22.376   4.4557 -2.141478 6.019501 
1 1 1  -11  -11   21 o   45.609   2.1617   44.826   3.2366   46.392   2.8663 -1.566036 4.323339 
1 1 1  -11  -11   22 o   30.768   3.0083   29.754   4.1876   31.782   4.3202 -2.028828 6.016671 
1 1 1  -11  -11   23 o   39.468   2.7504   43.168   3.8139   35.769   3.9640 7.398697 5.500760 
1 1 1  -11  -11   24 o   22.079   4.0001   21.336   6.0406   22.823   5.2455 -1.487625 8.000263 
1 1 1  -11  -11   25 o   20.550   4.0645   24.704   5.9625   16.396   5.5253 8.307711 8.128958 
1 1 1  -11  -11   26 o   21.018   4.3549   22.404   6.3684   19.632   5.9417 2.771992 8.709792 
1 1 1  -11  -11   27 o   12.913   3.9667   11.985   5.4673   13.841   5.7486 -1.855690 7.933309 
1 1 1  -11  -10    1 o  236.423   6.7716  227.606   11.218  245.240   7.5881 -17.63303 13.54328 
1 1 1  -11  -10    2 o   77.733   2.1012   76.098   3.3895   79.369   2.4842 -3.270676 4.202390 
1 1 1  -11  -10    3 o  414.976   17.247  ?   ?   414.976   17.247      ?      ? 
1 1 1  -11  -10    4 o  183.890   6.0253  ?   ?   183.890   6.0253      ?      ? 
1 1 1  -11  -10    5 o  193.164   5.7639  ?   ?   193.164   5.7639      ?      ? 
1 1 1  -11  -10    6 o   16.971   1.4928  ?   ?    16.971   1.4928      ?      ? 
1 1 1  -11  -10    7 o  131.872   3.4561  142.945   5.3822  120.799   4.3372 22.14685 6.912221 
1 1 1  -11  -10    8 o  173.987   4.3761  180.928   6.9462  167.046   5.3248 13.88208 8.752291 
1 1 1  -11  -10    9 o  149.554   3.7988  147.643   6.1977  151.465   4.3944 -3.821548 7.597535 
1 1 1  -11  -10   10 o  179.204   5.8350  192.196   7.8635  166.213   8.6229 25.98279 11.67001 
1 1 1  -11  -10   11 o  140.948   4.5620  147.699   6.1491  134.198   6.7406 13.50085 9.123993 
1 1 1  -11  -10   12 o   97.587   3.1919  101.050   4.1147   94.123   4.8808 6.926544 6.383798 
1 1 1  -11  -10   13 o  134.415   4.3607  138.175   5.7424  130.656   6.5640 7.518814 8.721323 
1 1 1  -11  -10   14 o   88.969   2.8585   95.898   3.7942   82.040   4.2764 13.85817 5.716949 
1 1 1  -11  -10   15 o   47.086   1.6319   43.867   2.2567   50.306   2.3578 -6.439014 3.263765 
1 1 1  -11  -10   16 o   41.003   1.9277   39.743   2.4304   42.262   2.9928 -2.519009 3.855335 
1 1 1  -11  -10   17 o   36.150   2.0731   36.770   2.4352   35.531   3.3558 1.238575 4.146296 
1 1 1  -11  -10   18 o   19.223   2.9854   17.382   4.0463   21.063   4.3907 -3.681351 5.970798 
1 1 1  -11  -10   19 o   46.791   1.9247   45.203   2.3304   48.379   3.0639 -3.175900 3.849494 
1 1 1  -11  -10   20 o   53.372   2.4530   53.858   3.3575   52.886   3.5771 0.9726028 4.905987 
1 1 1  -11  -10   21 o   38.442   2.3988   40.810   3.2512   36.074   3.5280 4.735260 4.797598 
1 1 1  -11  -10   22 o   26.945   3.4898   23.860   5.9285   30.031   3.6834 -6.171503 6.979539 
1 1 1  -11  -10   23 o   19.975   3.7796   18.851   5.7305   21.099   4.9299 -2.247890 7.559275 
1 1 1  -11  -10   24 o   12.555   3.6530   10.533   4.8617   14.576   5.4537 -4.042967 7.306076 
1 1 1  -11  -10   25 o   25.322   3.6825   27.500   5.1400   23.143   5.2749 4.356783 7.365095 
1 1 1  -11  -10   26 o   28.581   3.7978   33.120   4.9699   24.042   5.7438 9.077946 7.595506 
1 1 1  -11  -10   27 o   16.915   4.6048   17.988   6.3795   15.841   6.6421 2.146902 9.209529 
1 1 1  -11   -9    1 o  348.768   19.538  348.768   19.538  ?   ?       ?      ? 
1 1 1  -11   -9    2 o  199.806   5.0267  209.050   8.1633  190.561   5.8680 18.48813 10.05349 
1 1 1  -11   -9    3 o  279.146   8.1041  284.048   11.377  274.244   11.544 9.803802 16.20826 
1 1 1  -11   -9    4 o   77.079   2.6018  ?   ?    77.079   2.6018      ?      ? 
1 1 1  -11   -9    5 o   27.599   1.2228  ?   ?    27.599   1.2228      ?      ? 
1 1 1  -11   -9    6 o   54.716   1.6162  ?   ?    54.716   1.6162      ?      ? 
1 1 1  -11   -9    7 o  202.141   6.2048  ?   ?   202.141   6.2048      ?      ? 
1 1 1  -11   -9    8 o  141.029   3.4090  149.747   5.4257  132.312   4.1287 17.43520 6.817972 
1 1 1  -11   -9    9 o   32.322   1.0403   32.518   1.7109   32.125   1.1840 0.3932304 2.080607 
1 1 1  -11   -9   10 o  128.287   4.0613  138.768   5.2762  117.806   6.1756 20.96216 8.122520 
1 1 1  -11   -9   11 o  105.066   3.0776  102.409   4.1879  107.724   4.5110 -5.315346 6.155282 
1 1 1  -11   -9   12 o   87.564   2.6282   89.196   3.6716   85.933   3.7617 3.262466 5.256496 
1 1 1  -11   -9   13 o   41.283   1.6863   39.463   2.1453   43.103   2.6023 -3.639946 3.372556 
1 1 1  -11   -9   14 o   61.749   2.0197   60.496   2.7610   63.003   2.9485 -2.506966 4.039423 
1 1 1  -11   -9   15 o   98.836   3.1881   99.843   4.2518   97.829   4.7517 2.014755 6.376221 
1 1 1  -11   -9   16 o   91.622   2.5965   87.968   3.7697   95.275   3.5717 -7.306870 5.192995 
1 1 1  -11   -9   17 o   86.468   3.4241   93.733   3.9934   79.203   5.5635 14.53055 6.848298 
1 1 1  -11   -9   18 o  107.838   3.1780  104.234   4.6824  111.441   4.2981 -7.206253 6.355958 
1 1 1  -11   -9   19 o   82.824   2.7098   80.911   3.4765   84.737   4.1576 -3.826172 5.419594 
1 1 1  -11   -9   20 o   11.754   3.0744   9.5114   3.9142   13.997   4.7420 -4.485431 6.148744 
1 1 1  -11   -9   21 o   61.778   2.4510   59.888   3.2445   63.667   3.6746 -3.778774 4.901960 
1 1 1  -11   -9   22 o   34.707   2.4654   35.327   2.9570   34.088   3.9458 1.238956 4.930818 
1 1 1  -11   -9   23 o   46.602   2.6226   45.325   3.9977   47.878   3.3958 -2.553841 5.245294 
1 1 1  -11   -9   24 o   33.864   2.8778   35.794   4.0915   31.935   4.0480 3.858953 5.755583 
1 1 1  -11   -9   25 o   47.359   3.0784   51.347   4.4444   43.371   4.2607 7.975697 6.156807 
1 1 1  -11   -9   26 o   19.260   4.2355   18.793   6.2907   19.726   5.6732 -0.9325714 8.470988 
1 1 1  -11   -9   27 o   18.199   6.3896   18.199   6.3896  ?   ?       ?      ? 
1 1 1  -11   -9   28 f   37.456   3.1944   36.273   4.7896   38.639   4.2281 -2.366432 6.388858 
1 1 1  -11   -8    1 o  130.332   3.6198  124.530   5.4014  136.134   4.8204 -11.60426 7.239614 
1 1 1  -11   -8    2 o   50.578   1.7953   52.680   2.4780   48.476   2.5983 4.203625 3.590531 
1 1 1  -11   -8    3 o  202.534   6.3778  189.210   9.8538  215.858   8.0998 -26.64787 12.75556 
1 1 1  -11   -8    4 o  172.614   5.1034  ?   ?   172.614   5.1034      ?      ? 
1 1 1  -11   -8    5 o  169.222   4.7267  ?   ?   169.222   4.7267      ?      ? 
1 1 1  -11   -8    6 o   36.280   1.7256  ?   ?    36.280   1.7256      ?      ? 
1 1 1  -11   -8    7 o  103.659   2.8516  ?   ?   103.659   2.8516      ?      ? 
1 1 1  -11   -8    8 o   44.227   1.3089  ?   ?    44.227   1.3089      ?      ? 
1 1 1  -11   -8    9 o   71.602   1.7176   71.351   2.7290   71.853   2.0863 -0.5024796 3.435107 
1 1 1  -11   -8   10 o  161.146   4.4399  159.262   6.1070  163.030   6.4463 -3.768097 8.879798 
1 1 1  -11   -8   11 o   86.559   2.6343   91.280   3.4631   81.837   3.9705 9.442627 5.268526 
1 1 1  -11   -8   12 o   81.700   2.4642   83.127   3.3074   80.273   3.6539 2.854095 4.928413 
1 1 1  -11   -8   13 o   33.050   1.3558   30.733   2.0323   35.368   1.7952 -4.635048 2.711645 
1 1 1  -11   -8   14 o   38.202   1.4063   36.068   2.0192   40.336   1.9579 -4.267994 2.812551 
1 1 1  -11   -8   15 o   15.121   2.4186   15.550   3.3972   14.691   3.4435 0.8596735 4.837221 
1 1 1  -11   -8   16 o   77.447   2.4449   73.364   3.3433   81.530   3.5683 -8.165840 4.889866 
1 1 1  -11   -8   17 o   99.446   3.0866   99.756   3.9634   99.137   4.7329 0.6195297 6.173243 
1 1 1  -11   -8   18 o   67.421   2.3136   70.697   3.0115   64.144   3.5132 6.552437 4.627267 
1 1 1  -11   -8   19 o   62.197   2.1265   63.608   2.7937   60.787   3.2068 2.821121 4.253083 
1 1 1  -11   -8   20 o   56.607   2.1890   56.267   2.7315   56.946   3.4214 -0.6789436 4.377968 
1 1 1  -11   -8   21 o   57.483   2.2216   56.118   2.8196   58.849   3.4338 -2.731129 4.443129 
1 1 1  -11   -8   22 o   36.136   2.1916   36.596   2.6615   35.677   3.4825 0.9194946 4.383105 
1 1 1  -11   -8   23 o   47.152   2.6809   46.262   4.2295   48.041   3.2956 -1.779671 5.361801 
1 1 1  -11   -8   24 o   38.373   2.7738   35.650   4.4607   41.095   3.2983 -5.445347 5.547632 
1 1 1  -11   -8   25 o   19.266   4.0870   21.636   6.1419   16.896   5.3938 4.740559 8.174070 
1 1 1  -11   -8   26 o   37.080   3.3902   35.211   5.6953   38.950   3.6793 -3.739056 6.780427 
1 1 1  -11   -8   27 o   28.122   3.9702   30.300   6.0407   25.943   5.1536 4.356281 7.940403 
1 1 1  -11   -8   28 o   18.131   4.3923   21.588   6.7490   14.674   5.6231 6.913483 8.784571 
1 1 1  -11   -7    1 o  163.322   6.5635  ?   ?   163.322   6.5635      ?      ? 
1 1 1  -11   -7    2 o  225.647   7.2865  272.487   8.6592  178.806   11.721 93.68144 14.57307 
1 1 1  -11   -7    3 o  206.698   6.4341  216.504   9.4495  196.893   8.7349 19.61086 12.86824 
1 1 1  -11   -7    4 o  198.478   4.9396  194.325   8.1471  202.631   5.5877 -8.306000 9.879156 
1 1 1  -11   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -7    9 o  186.641   5.2764  ?   ?   186.641   5.2764      ?      ? 
1 1 1  -11   -7   10 o  280.042   11.190  ?   ?   280.042   11.190      ?      ? 
1 1 1  -11   -7   11 f  145.150   4.0817  153.516   5.5541  136.783   5.9827 16.73387 8.163398 
1 1 1  -11   -7   12 o   91.719   2.6747   95.200   3.6558   88.237   3.9052 6.962563 5.349325 
1 1 1  -11   -7   13 o   60.596   1.6744   58.791   2.4160   62.401   2.3190 -3.609905 3.348854 
1 1 1  -11   -7   14 f   87.882   3.1364   93.389   3.5704   82.376   5.1576 11.01350 6.272821 
1 1 1  -11   -7   15 o   94.856   2.6878   89.710   4.0007  100.001   3.5904 -10.29083 5.375537 
1 1 1  -11   -7   16 o   52.429   1.7905   49.645   2.3568   55.213   2.6961 -5.567596 3.580944 
1 1 1  -11   -7   17 o   30.386   1.8653   31.601   2.2671   29.171   2.9627 2.429573 3.730596 
1 1 1  -11   -7   18 o   36.882   1.7738   36.552   2.2437   37.212   2.7480 -0.6598206 3.547660 
1 1 1  -11   -7   19 o   50.331   1.9078   44.587   2.4103   56.075   2.9578 -11.48889 3.815511 
1 1 1  -11   -7   20 o   55.977   2.0694   56.808   2.5328   55.146   3.2733 1.662659 4.138744 
1 1 1  -11   -7   21 o   47.661   1.9757   49.568   2.4495   45.754   3.1005 3.813904 3.951363 
1 1 1  -11   -7   22 f   43.818   2.0831   43.946   2.6702   43.691   3.1980 0.2551231 4.166205 
1 1 1  -11   -7   23 o   53.628   2.1542   53.402   2.8116   53.854   3.2646 -0.4512329 4.308462 
1 1 1  -11   -7   24 o   37.639   2.6152   39.894   3.9518   35.383   3.4264 4.511002 5.230409 
1 1 1  -11   -7   25 o   56.488   2.7064   56.932   4.1070   56.045   3.5257 0.8876114 5.412746 
1 1 1  -11   -7   26 o   30.216   3.1901   30.888   5.0766   29.544   3.8647 1.344011 6.380210 
1 1 1  -11   -7   27 o   51.709   2.9188   53.551   4.5583   49.866   3.6470 3.684818 5.837665 
1 1 1  -11   -7   28 o   25.867   4.1425   21.678   6.8996   30.056   4.5865 -8.377613 8.285001 
1 1 1  -11   -7   29 f   15.662   4.3974   17.574   6.8541   13.750   5.5107 3.824520 8.794725 
1 1 1  -11   -6    1 o  255.270   6.9743  272.010   9.8942  238.529   9.8321 33.48108 13.94867 
1 1 1  -11   -6    2 o  147.796   4.3929  126.682   6.4943  168.910   5.9174 -42.22847 8.785875 
1 1 1  -11   -6    3 o  107.282   3.3652  132.048   4.1278   82.516   5.3159 49.53207 6.730346 
1 1 1  -11   -6    4 o   99.132   2.9260   78.384   4.2433  119.879   4.0299 -41.49461 5.851947 
1 1 1  -11   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -6   11 o   63.923   2.8893  ?   ?    63.923   2.8893      ?      ? 
1 1 1  -11   -6   12 o  162.811   6.2020  162.811   6.2020  ?   ?       ?      ? 
1 1 1  -11   -6   13 o  131.109   3.4696  126.474   5.1065  135.745   4.6984 -9.270660 6.939157 
1 1 1  -11   -6   14 o   39.407   1.4823   45.385   1.8464   33.429   2.3194 11.95604 2.964570 
1 1 1  -11   -6   15 o   51.444   1.5911   49.436   2.3590   53.452   2.1357 -4.015224 3.182111 
1 1 1  -11   -6   16 o   85.378   2.5959   84.579   3.6512   86.177   3.6911 -1.598686 5.191816 
1 1 1  -11   -6   17 o   13.305   2.8722   13.254   4.1083   13.356   4.0149 -0.1014423 5.744323 
1 1 1  -11   -6   18 o   96.268   3.0378   96.131   4.1621   96.405   4.4260 -0.2733917 6.075565 
1 1 1  -11   -6   19 o   26.045   1.9643   25.398   2.6867   26.691   2.8662 -1.292753 3.928566 
1 1 1  -11   -6   20 o   59.842   2.3051   65.072   2.9647   54.613   3.5304 10.45894 4.610122 
1 1 1  -11   -6   21 o   58.373   2.1839   57.146   2.8523   59.600   3.3079 -2.454010 4.367815 
1 1 1  -11   -6   22 o   48.316   2.0235   46.756   2.5760   49.877   3.1212 -3.121223 4.046929 
1 1 1  -11   -6   23 o   98.352   2.9979   95.523   4.7480  101.182   3.6613 -5.658478 5.995706 
1 1 1  -11   -6   24 o   30.685   2.6390   33.087   3.8589   28.284   3.6009 4.803110 5.278018 
1 1 1  -11   -6   25 o   35.908   3.0293   36.394   3.7564   35.421   4.7536 0.9727364 6.058640 
1 1 1  -11   -6   26 f   30.175   3.0914   29.002   4.6598   31.348   4.0638 -2.346012 6.182879 
1 1 1  -11   -6   27 o   26.821   4.3550   29.428   4.8338   24.215   7.2455 5.213152 8.709929 
1 1 1  -11   -6   28 o   23.046   4.0858   20.298   6.5136   25.794   4.9344 -5.495905 8.171569 
1 1 1  -11   -6   29 o   29.828   4.0486   27.773   6.6065   31.884   4.6818 -4.111481 8.097201 
1 1 1  -11   -5    1 o   83.519   2.6492   80.690   3.5897   86.348   3.8971 -5.657730 5.298426 
1 1 1  -11   -5    2 o  117.628   3.1499  114.020   4.4583  121.235   4.4509 -7.215019 6.299745 
1 1 1  -11   -5    3 o  228.706   9.9026  228.706   9.9026  ?   ?       ?      ? 
1 1 1  -11   -5    4 o  177.695   8.1300  177.695   8.1300  ?   ?       ?      ? 
1 1 1  -11   -5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -5   11 o   44.973   1.8459  ?   ?    44.973   1.8459      ?      ? 
1 1 1  -11   -5   12 f   61.570   1.6960   61.259   2.3908   61.882   2.4061 -0.6227798 3.391924 
1 1 1  -11   -5   13 o   45.129   1.4024   46.767   1.8826   43.491   2.0791 3.275867 2.804796 
1 1 1  -11   -5   14 o  113.566   3.4073  119.113   4.8017  108.020   4.8356 11.09315 6.814660 
1 1 1  -11   -5   15 o  104.145   3.2461  109.650   4.2671   98.641   4.8929 11.00932 6.492182 
1 1 1  -11   -5   16 f  156.709   6.9666  156.709   6.9666  ?   ?       ?      ? 
1 1 1  -11   -5   17 f  104.441   3.5560  113.971   4.7225   94.911   5.3177 19.06025 7.111985 
1 1 1  -11   -5   18 o  128.475   4.6519  138.903   6.3992  118.049   6.7537 20.85407 9.303850 
1 1 1  -11   -5   19 o   87.970   3.0918   90.100   3.6730   85.840   4.9745 4.259529 6.183547 
1 1 1  -11   -5   20 o   59.169   2.2435   63.382   2.9414   54.957   3.3884 8.425377 4.486970 
1 1 1  -11   -5   21 o   61.186   2.1625   57.269   3.0800   65.104   3.0364 -7.834290 4.325016 
1 1 1  -11   -5   22 o   37.395   2.2395   34.638   3.3007   40.152   3.0276 -5.513775 4.478939 
1 1 1  -11   -5   23 o   59.603   2.2713   59.228   3.0058   59.978   3.4060 -0.7499123 4.542644 
1 1 1  -11   -5   24 o   21.910   4.2254   16.954   5.6854   26.866   6.2523 -9.912218 8.450737 
1 1 1  -11   -5   25 o   29.049   3.2244   26.146   5.3811   31.952   3.5541 -5.805733 6.448894 
1 1 1  -11   -5   26 o   20.105   3.3771   19.354   4.7547   20.857   4.7972 -1.503273 6.754282 
1 1 1  -11   -5   27 o   11.584   3.5975   11.571   5.2728   11.597   4.8956 -0.2568245E-01 7.195087 
1 1 1  -11   -5   28 o   24.486   3.8852   18.786   6.4507   30.186   4.3321 -11.40005 7.770393 
1 1 1  -11   -5   29 o   16.153   4.2355   19.056   6.5786   13.250   5.3366 5.805691 8.471018 
1 1 1  -11   -4    1 o  275.704   8.6823  271.969   13.549  279.439   10.860 -7.469910 17.36456 
1 1 1  -11   -4    2 o  243.845   9.9287  ?   ?   243.845   9.9287      ?      ? 
1 1 1  -11   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4    5 o  115.748   4.2917  115.748   4.2917  ?   ?       ?      ? 
1 1 1  -11   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -4   12 o  108.415   3.1208  124.539   4.2446   92.290   4.5762 32.24915 6.241658 
1 1 1  -11   -4   13 o  177.307   5.0625  169.173   6.7921  185.442   7.5089 -16.26859 10.12498 
1 1 1  -11   -4   14 f   64.600   2.2798   69.911   2.7038   59.288   3.6714 10.62354 4.559584 
1 1 1  -11   -4   15 o  111.891   3.4611  116.489   4.6993  107.294   5.0826 9.194870 6.922118 
1 1 1  -11   -4   16 o  172.572   5.0583  183.649   6.6091  161.496   7.6592 22.15323 10.11651 
1 1 1  -11   -4   17 o   96.988   3.0475  110.161   3.7991   83.814   4.7662 26.34740 6.095040 
1 1 1  -11   -4   18 o   89.908   2.9259   77.374   3.9582  102.442   4.3101 -25.06747 5.851843 
1 1 1  -11   -4   19 o   87.103   3.0234   95.174   3.4322   79.033   4.9783 16.14065 6.046759 
1 1 1  -11   -4   20 f   97.287   3.2585  106.374   4.1522   88.201   5.0229 18.17290 6.516901 
1 1 1  -11   -4   21 o   33.412   2.0851   34.782   2.5950   32.041   3.2644 2.741032 4.170194 
1 1 1  -11   -4   22 o   40.469   1.6325   40.939   2.2951   39.999   2.3221 0.9399033 3.264970 
1 1 1  -11   -4   23 o   33.482   2.1527   30.793   3.1072   36.171   2.9801 -5.377911 4.305304 
1 1 1  -11   -4   24 o   43.029   2.1367   41.752   2.8321   44.305   3.2001 -2.552956 4.273366 
1 1 1  -11   -4   25 o   47.157   2.0744   47.186   2.8119   47.127   3.0505 0.5973434E-01 4.148784 
1 1 1  -11   -4   26 o   15.031   4.1580   14.869   6.3136   15.194   5.4124 -0.3251143 8.316048 
1 1 1  -11   -4   27 o   10.048   3.1365   9.7665   4.3411   10.330   4.5281 -0.5635290 6.272916 
1 1 1  -11   -4   28 o   16.996   4.5351   21.346   7.4628   12.647   5.1550 8.699283 9.070155 
1 1 1  -11   -4   29 o   21.210   4.7407   21.464   7.1381   20.955   6.2404 0.5085506 9.481318 
1 1 1  -11   -4   30 f   10.247   3.2829   9.2507   4.2960   11.243   4.9653 -1.992342 6.565783 
1 1 1  -11   -3    1 o  409.750   17.957  409.750   17.957  ?   ?       ?      ? 
1 1 1  -11   -3    2 o  345.514   15.075  345.514   15.075  ?   ?       ?      ? 
1 1 1  -11   -3    3 o  240.514   6.1353  242.898   8.7795  238.129   8.5725 4.769440 12.27061 
1 1 1  -11   -3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -3    6 o   93.237   2.5291   93.237   2.5291  ?   ?       ?      ? 
1 1 1  -11   -3    7 o  105.111   3.9017  105.111   3.9017  ?   ?       ?      ? 
1 1 1  -11   -3    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -3    9 o   62.797   2.4091   62.797   2.4091  ?   ?       ?      ? 
1 1 1  -11   -3   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11   -3   11 o  156.921   6.8896  156.921   6.8896  ?   ?       ?      ? 
1 1 1  -11   -3   12 o  123.923   3.3592  141.603   3.6155  106.243   5.6625 35.36034 6.718311 
1 1 1  -11   -3   13 o   85.922   2.3689   91.577   2.8112   80.267   3.8136 11.30962 4.737757 
1 1 1  -11   -3   14 o  116.593   4.8861  ?   ?   116.593   4.8861      ?      ? 
1 1 1  -11   -3   15 o  115.705   3.9387  103.754   5.6954  127.657   5.4420 -23.90356 7.877384 
1 1 1  -11   -3   16 f   55.442   2.0055   47.317   3.1757   63.567   2.4502 -16.24940 4.011028 
1 1 1  -11   -3   17 o   13.028   2.2260   11.342   3.3203   14.715   2.9657 -3.372775 4.451956 
1 1 1  -11   -3   18 o   69.214   2.4964   68.142   3.7852   70.286   3.2558 -2.144173 4.992810 
1 1 1  -11   -3   19 o  263.019   16.501  ?   ?   263.019   16.501      ?      ? 
1 1 1  -11   -3   20 o  118.822   4.2090  133.290   6.2094  104.354   5.6838 28.93613 8.417950 
1 1 1  -11   -3   21 o   96.912   2.7454   91.617   4.0758  102.207   3.6793 -10.59074 5.490850 
1 1 1  -11   -3   22 f   23.893   2.1912   24.914   2.8952   22.871   3.2899 2.042736 4.382398 
1 1 1  -11   -3   23 o   83.019   3.5835   59.486   5.3010  106.551   4.8235 -47.06481 7.167082 
1 1 1  -11   -3   24 o   87.324   3.0022   77.405   4.9907   97.242   3.3384 -19.83636 6.004326 
1 1 1  -11   -3   25 o   25.192   2.6983   24.923   3.9023   25.460   3.7277 -0.5367031 5.396617 
1 1 1  -11   -3   26 o   47.112   2.4250   44.294   3.7392   49.930   3.0889 -5.636211 4.849991 
1 1 1  -11   -3   27 o   28.647   4.2384   27.469   7.3177   29.824   4.2786 -2.354931 8.476725 
1 1 1  -11   -3   28 o   17.946   4.2576   14.952   6.6178   20.940   5.3584 -5.988132 8.515170 
1 1 1  -11   -3   29 o   19.949   4.5549   22.370   7.5774   17.528   5.0568 4.842751 9.109794 
1 1 1  -11   -3   30 o   17.796   3.9296   15.599   5.5193   19.992   5.5951 -4.393167 7.859252 
1 1 1  -11   -2    1 o  356.778   15.323  356.778   15.323  ?   ?       ?      ? 
1 1 1  -11   -2    2 o  154.179   4.2913  151.091   6.3730  157.266   5.7487 -6.175171 8.582653 
1 1 1  -11   -2    3 o  133.781   3.5096  133.245   4.6722  134.316   5.2382 -1.071503 7.019131 
1 1 1  -11   -2    4 o  215.815   7.5700  207.746   9.8150  223.884   11.528 -16.13777 15.14000 
1 1 1  -11   -2    5 o  202.710   6.1859  204.694   8.3445  200.725   9.1341 3.968597 12.37181 
1 1 1  -11   -2    6 o  218.865   5.7549  214.722   7.4305  223.009   8.7901 -8.286758 11.50990 
1 1 1  -11   -2    7 o  134.073   5.6427  134.073   5.6427  ?   ?       ?      ? 
1 1 1  -11   -2    8 o   38.213   1.1422   38.213   1.1422  ?   ?       ?      ? 
1 1 1  -11   -2    9 o   61.243   1.7188   61.243   1.7188  ?   ?       ?      ? 
1 1 1  -11   -2   10 o   79.942   3.4770   79.942   3.4770  ?   ?       ?      ? 
1 1 1  -11   -2   11 o  136.395   5.4644  136.395   5.4644  ?   ?       ?      ? 
1 1 1  -11   -2   12 o   17.001   0.9088   16.840   1.3260   17.163   1.2430 -0.3225174 1.817519 
1 1 1  -11   -2   13 o   52.624   1.4846   55.785   1.7770   49.462   2.3788 6.322979 2.969267 
1 1 1  -11   -2   14 o   89.077   2.9334   99.246   3.9393   78.908   4.3477 20.33836 5.866899 
1 1 1  -11   -2   15 o   78.010   4.9615   78.010   4.9615  ?   ?       ?      ? 
1 1 1  -11   -2   16 o   47.373   2.1166   43.484   3.5023   51.261   2.3776 -7.776268 4.233120 
1 1 1  -11   -2   17 o   32.176   1.7534   31.918   2.8037   32.434   2.1063 -0.5156803 3.506759 
1 1 1  -11   -2   18 o  102.084   3.2741  105.470   4.2232   98.699   5.0044 6.771103 6.548218 
1 1 1  -11   -2   19 o  111.076   4.7647   81.615   7.5476  140.536   5.8174 -58.92130 9.529346 
1 1 1  -11   -2   20 o  100.786   3.7448  100.415   5.3121  101.156   5.2796 -0.7407990 7.489516 
1 1 1  -11   -2   21 o   85.362   3.6086   82.544   5.7511   88.179   4.3604 -5.634392 7.217211 
1 1 1  -11   -2   22 o   48.655   2.4022   32.353   4.2060   64.957   2.3220 -32.60326 4.804364 
1 1 1  -11   -2   23 o   46.553   1.9534   51.479   2.5286   41.628   2.9782 9.851433 3.906806 
1 1 1  -11   -2   24 o   31.181   2.1969   30.793   3.3552   31.570   2.8369 -0.7766247 4.393753 
1 1 1  -11   -2   25 o   26.129   2.4071   25.534   3.6778   26.725   3.1065 -1.190376 4.814175 
1 1 1  -11   -2   26 o   61.927   2.3682   61.112   3.3665   62.743   3.3317 -1.631126 4.736410 
1 1 1  -11   -2   27 o   23.421   2.8686   24.696   3.9356   22.146   4.1744 2.549314 5.737125 
1 1 1  -11   -2   28 o   21.960   4.0695   22.967   4.5672   20.953   6.7368 2.013308 8.138987 
1 1 1  -11   -2   29 o   44.009   2.7093   36.102   4.3410   51.916   3.2430 -15.81433 5.418602 
1 1 1  -11   -2   30 f   13.658   3.8685   13.236   5.5539   14.079   5.3866 -0.8427200 7.736960 
1 1 1  -11   -1    1 o  334.575   9.3911  332.550   14.447  336.601   12.003 -4.051270 18.78225 
1 1 1  -11   -1    2 o  152.769   4.7641  150.090   7.3226  155.448   6.0964 -5.357513 9.528221 
1 1 1  -11   -1    3 o  241.646   7.5168  234.234   11.483  249.057   9.7032 -14.82205 15.03368 
1 1 1  -11   -1    4 o  210.774   6.4732  213.770   8.2509  207.778   9.9765 5.992188 12.94634 
1 1 1  -11   -1    5 o   45.654   1.7185   47.752   2.1886   43.557   2.6500 4.195007 3.436908 
1 1 1  -11   -1    6 o  288.810   7.8814  285.029   8.8547  292.591   13.041 -7.561707 15.76273 
1 1 1  -11   -1    7 o  223.460   5.7502  218.382   7.1437  228.538   9.0127 -10.15672 11.50048 
1 1 1  -11   -1    8 o   97.374   4.0505   97.374   4.0505  ?   ?       ?      ? 
1 1 1  -11   -1    9 o   38.794   1.3869   38.794   1.3869  ?   ?       ?      ? 
1 1 1  -11   -1   10 o  225.013   9.2095  225.013   9.2095  ?   ?       ?      ? 
1 1 1  -11   -1   11 f   57.389   2.3641   57.389   2.3641  ?   ?       ?      ? 
1 1 1  -11   -1   12 o  210.818   6.6249  210.818   6.6249  ?   ?       ?      ? 
1 1 1  -11   -1   13 o   22.787   1.0317   22.348   1.4597   23.226   1.4584 -0.8786736 2.063452 
1 1 1  -11   -1   14 o  127.136   3.4900  126.120   4.5120  128.152   5.3256 -2.032120 6.979936 
1 1 1  -11   -1   15 o  165.971   5.4768  180.800   7.5025  151.142   7.9810 29.65778 10.95369 
1 1 1  -11   -1   16 o   47.496   1.4710   49.427   2.0797   45.566   2.0808 3.861504 2.941955 
1 1 1  -11   -1   17 o   31.428   2.5264   17.333   4.6074   45.523   2.0742 -28.18990 5.052800 
1 1 1  -11   -1   18 o   36.646   1.8302   35.762   2.7944   37.531   2.3642 -1.769066 3.660332 
1 1 1  -11   -1   19 f  138.759   6.8297  ?   ?   138.759   6.8297      ?      ? 
1 1 1  -11   -1   20 o   69.908   4.9767   26.085   8.8992  113.731   4.4581 -87.64598 9.953418 
1 1 1  -11   -1   21 o   15.968   2.6636   11.102   4.3151   20.834   3.1240 -9.731681 5.327206 
1 1 1  -11   -1   22 f   29.268   2.2138   25.388   3.4509   33.148   2.7739 -7.759644 4.427516 
1 1 1  -11   -1   23 o   38.132   2.3655   37.435   3.7820   38.829   2.8422 -1.394932 4.730923 
1 1 1  -11   -1   24 o   51.635   2.9252   32.896   4.7465   70.374   3.4202 -37.47816 5.850411 
1 1 1  -11   -1   25 o   21.738   2.9665   21.394   4.6820   22.082   3.6441 -0.6880989 5.933051 
1 1 1  -11   -1   26 o   12.230   3.3913   13.538   5.1642   10.922   4.3972 2.616193 6.782633 
1 1 1  -11   -1   27 o   13.984   2.9849   8.3477   3.9409   19.620   4.4841 -11.27257 5.969750 
1 1 1  -11   -1   28 o   12.193   3.4205   12.754   5.1350   11.631   4.5201 1.123133 6.841035 
1 1 1  -11   -1   29 o   27.502   2.8173   27.695   4.1593   27.309   3.8013 0.3857880 5.634687 
1 1 1  -11   -1   30 o   10.960   3.5357   10.069   4.5612   11.852   5.4036 -1.782466 7.071357 
1 1 1  -11    0    1 o  295.680   12.021  ?   ?   295.680   12.021      ?      ? 
1 1 1  -11    0    2 o  361.223   14.754  ?   ?   361.223   14.754      ?      ? 
1 1 1  -11    0    3 o  360.395   10.554  359.862   15.079  360.927   14.769 -1.063965 21.10704 
1 1 1  -11    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -11    0    5 o   94.186   3.4327   93.228   4.4592   95.144   5.2201 -1.916069 6.865379 
1 1 1  -11    0    6 o  160.685   5.3544  162.637   7.4544  158.733   7.6884 3.903519 10.70886 
1 1 1  -11    0    7 o  193.909   5.0331  195.337   6.0364  192.482   8.0556 2.855316 10.06627 
1 1 1  -11    0    8 o   32.040   1.1418   30.519   1.3485   33.561   1.8428 -3.041420 2.283561 
1 1 1  -11    0    9 o   97.965   3.3883   97.965   3.3883  ?   ?       ?      ? 
1 1 1  -11    0   10 o  192.297   5.7623  192.297   5.7623  ?   ?       ?      ? 
1 1 1  -11    0   11 o   50.239   1.9350   50.239   1.9350  ?   ?       ?      ? 
1 1 1  -11    0   12 o  157.434   7.4988  157.434   7.4988  ?   ?       ?      ? 
1 1 1  -11    0   13 o   96.272   4.1983   96.272   4.1983  ?   ?       ?      ? 
1 1 1  -11    0   14 o   98.031   2.6296   90.175   3.3501  105.887   4.0541 -15.71182 5.259235 
1 1 1  -11    0   15 o  147.755   4.5806  153.172   6.4464  142.337   6.5093 10.83540 9.161216 
1 1 1  -11    0   16 o   29.607   1.2729   31.522   1.5649   27.693   2.0081 3.829546 2.545865 
1 1 1  -11    0   17 o   43.558   1.4654   49.329   1.6429   37.787   2.4269 11.54247 2.930707 
1 1 1  -11    0   18 o   63.692   2.9956  ?   ?    63.692   2.9956      ?      ? 
1 1 1  -11    0   19 o   44.749   2.4451  ?   ?    44.749   2.4451      ?      ? 
1 1 1  -11    0   20 o   26.133   2.6102   12.402   4.7237   39.865   2.2226 -27.46263 5.220433 
1 1 1  -11    0   21 o   81.486   3.4455   76.315   5.4413   86.656   4.2281 -10.34093 6.890911 
1 1 1  -11    0   22 o   11.468   3.1787   10.891   4.4400   12.044   4.5501 -1.152380 6.357439 
1 1 1  -11    0   23 o   92.367   3.5790   91.416   5.1240   93.317   4.9980 -1.901619 7.157920 
1 1 1  -11    0   24 o   56.980   2.3986   56.798   3.5436   57.162   3.2337 -0.3635864 4.797298 
1 1 1  -11    0   25 o   29.464   2.6150   28.633   4.2369   30.295   3.0663 -1.662050 5.230093 
1 1 1  -11    0   26 o   9.8279   3.0729   9.6034   4.4070   10.052   4.2838 -0.4489412 6.145888 
1 1 1  -11    0   27 o   12.250   3.4203   15.908   5.6253   8.5933   3.8921 7.314309 6.840532 
1 1 1  -11    0   28 o   20.542   3.3440   15.792   5.6270   25.293   3.6146 -9.500793 6.688000 
1 1 1  -11    0   29 o   42.623   2.4938   45.796   3.8420   39.451   3.1804 6.344372 4.987545 
1 1 1  -11    0   30 o   17.419   3.6504   18.101   5.3813   16.737   4.9339 1.363335 7.300769 
1 1 1  -11    1    1 o  122.165   3.3192  121.841   4.6523  122.489   4.7354 -0.6471481 6.638370 
1 1 1  -11    1    2 o  131.422   3.7552  132.554   5.3529  130.290   5.2680 2.264465 7.510350 
1 1 1  -11    1    3 o  206.681   5.1424  207.693   7.2238  205.669   7.3206 2.023590 10.28471 
1 1 1  -11    1    4 o  295.594   7.8638  295.904   11.389  295.284   10.846 0.6200562 15.72760 
1 1 1  -11    1    5 o  125.973   4.4731  125.663   5.9848  126.283   6.6496 -0.6197433 8.946231 
1 1 1  -11    1    6 o  146.243   4.4496  146.086   6.0898  146.399   6.4894 -0.3131104 8.899289 
1 1 1  -11    1    7 o  109.865   2.8815  110.916   3.4330  108.814   4.6288 2.102180 5.762975 
1 1 1  -11    1    8 o   58.797   1.6178   57.568   1.8123   60.026   2.6804 -2.458282 3.235617 
1 1 1  -11    1    9 o  142.326   4.5284  142.326   4.5284  ?   ?       ?      ? 
1 1 1  -11    1   10 o  115.721   3.4965  115.721   3.4965  ?   ?       ?      ? 
1 1 1  -11    1   11 f   21.199   1.5036   21.199   1.5036  ?   ?       ?      ? 
1 1 1  -11    1   12 o  103.326   3.3137  103.326   3.3137  ?   ?       ?      ? 
1 1 1  -11    1   13 o   19.461   1.7835   19.461   1.7835  ?   ?       ?      ? 
1 1 1  -11    1   14 o  128.625   3.8011  132.246   5.6913  125.003   5.0400 7.242577 7.602129 
1 1 1  -11    1   15 o   96.666   2.5545   89.812   3.3006  103.520   3.8997 -13.70746 5.109009 
1 1 1  -11    1   16 o   85.213   2.2416   84.662   2.8108   85.765   3.4926 -1.103134 4.483146 
1 1 1  -11    1   17 o   28.510   1.3464   26.323   1.7896   30.698   2.0121 -4.375099 2.692812 
1 1 1  -11    1   18 o  110.868   3.2057  118.399   4.5387  103.338   4.5284 15.06077 6.411439 
1 1 1  -11    1   19 o   89.680   2.7708   92.907   3.0617   86.453   4.6190 6.454315 5.541618 
1 1 1  -11    1   20 o   75.752   3.0458   79.968   4.0188   71.536   4.5779 8.432533 6.091634 
1 1 1  -11    1   21 o   58.567   4.2734   18.819   7.6091   98.314   3.8924 -79.49551 8.546863 
1 1 1  -11    1   22 o   53.729   2.2033   49.245   3.5654   58.212   2.5897 -8.966339 4.406638 
1 1 1  -11    1   23 o   43.352   3.4187   20.604   6.0346   66.101   3.2146 -45.49697 6.837448 
1 1 1  -11    1   24 o   9.5028   2.9347   10.553   4.5120   8.4523   3.7538 2.101038 5.869306 
1 1 1  -11    1   25 o   28.609   2.9095   11.953   5.0406   45.264   2.9074 -33.31151 5.819018 
1 1 1  -11    1   26 f   31.999   3.0387   15.265   5.4557   48.733   2.6774 -33.46787 6.077301 
1 1 1  -11    1   27 f   17.935   3.1499   12.620   5.0783   23.250   3.7282 -10.63027 6.299889 
1 1 1  -11    1   28 o   41.205   2.7444   44.045   3.8656   38.364   3.8967 5.681263 5.488787 
1 1 1  -11    1   29 o   38.015   3.6736   17.016   6.7079   59.015   2.9973 -41.99923 7.347109 
1 1 1  -11    1   30 o   18.534   3.7979   18.965   6.1071   18.104   4.5165 0.8608971 7.595712 
1 1 1  -11    2    1 o  108.619   2.9401  108.344   3.9727  108.893   4.3353 -0.5488129 5.880285 
1 1 1  -11    2    2 o  133.110   3.4591  133.318   4.5917  132.902   5.1746 0.4156952 6.918119 
1 1 1  -11    2    3 o  259.203   6.6985  257.790   9.7225  260.617   9.2171 -2.826935 13.39704 
1 1 1  -11    2    4 o  127.112   3.6336  128.416   5.1600  125.808   5.1172 2.607727 7.267166 
1 1 1  -11    2    5 o  108.959   3.5932  110.076   4.4485  107.842   5.6439 2.233841 7.186306 
1 1 1  -11    2    6 o  135.316   4.5518  134.314   6.3160  136.318   6.5562 -2.004196 9.103630 
1 1 1  -11    2    7 o  138.313   3.8052  130.291   4.4140  146.335   6.1996 -16.04393 7.610411 
1 1 1  -11    2    8 o  279.458   7.8341  259.570   8.9337  299.346   12.872 -39.77560 15.66814 
1 1 1  -11    2    9 o  114.983   3.1935  109.735   3.5998  120.232   5.2759 -10.49774 6.387016 
1 1 1  -11    2   10 o  115.849   3.4754  115.849   3.4754  ?   ?       ?      ? 
1 1 1  -11    2   11 o   74.082   3.0869   74.082   3.0869  ?   ?       ?      ? 
1 1 1  -11    2   12 o  116.438   3.9974  116.438   3.9974  ?   ?       ?      ? 
1 1 1  -11    2   13 o  107.391   3.2607  107.391   3.2607  ?   ?       ?      ? 
1 1 1  -11    2   14 o  134.446   3.9278  134.446   3.9278  ?   ?       ?      ? 
1 1 1  -11    2   15 o  118.518   3.1329  117.588   3.9321  119.449   4.8784 -1.860733 6.265810 
1 1 1  -11    2   16 f   95.523   2.6026   93.612   3.7124   97.434   3.6488 -3.822296 5.205292 
1 1 1  -11    2   17 o   96.032   2.6044   90.190   3.3374  101.873   3.9991 -11.68387 5.208784 
1 1 1  -11    2   18 o   29.914   1.6089   33.581   1.7220   26.248   2.7183 7.332155 3.217823 
1 1 1  -11    2   19 f   50.415   1.8222   53.049   2.4776   47.780   2.6726 5.268524 3.644329 
1 1 1  -11    2   20 o   67.200   2.0447   68.005   2.8395   66.395   2.9427 1.610115 4.089334 
1 1 1  -11    2   21 o   91.117   2.7512   93.448   3.8074   88.787   3.9726 4.661484 5.502479 
1 1 1  -11    2   22 o   21.181   2.7351   16.572   4.5877   25.790   2.9794 -9.217567 5.470254 
1 1 1  -11    2   23 o   60.535   2.4002   61.591   3.5742   59.479   3.2044 2.112789 4.800316 
1 1 1  -11    2   24 o   11.922   3.2229   12.763   4.8159   11.081   4.2843 1.681424 6.445724 
1 1 1  -11    2   25 o   14.096   3.2523   11.809   4.9358   16.383   4.2367 -4.573817 6.504692 
1 1 1  -11    2   26 o   35.694   3.0773   34.381   5.3982   37.007   2.9559 -2.626286 6.154520 
1 1 1  -11    2   27 o   13.104   3.6081   12.498   5.7168   13.710   4.4036 -1.212073 7.216157 
1 1 1  -11    2   28 o   24.870   3.1788   16.482   5.5764   33.258   3.0532 -16.77598 6.357574 
1 1 1  -11    2   29 o   11.538   3.3788   11.700   4.9872   11.377   4.5599 0.3233080 6.757607 
1 1 1  -11    2   30 o   14.432   4.1599   15.540   6.0996   13.323   5.6581 2.217558 8.319840 
1 1 1  -11    3    1 o   66.693   1.9749   66.482   2.7224   66.903   2.8618 -0.4213028 3.949874 
1 1 1  -11    3    2 o  128.699   3.6210  127.584   5.0385  129.814   5.2019 -2.229485 7.241981 
1 1 1  -11    3    3 o  194.712   5.4492  196.170   7.4916  193.255   7.9153 2.915863 10.89848 
1 1 1  -11    3    4 o  158.975   4.4398  158.017   6.1569  159.933   6.3983 -1.916458 8.879553 
1 1 1  -11    3    5 o   89.099   3.1116   89.270   3.6020   88.929   5.0749 0.3406296 6.223229 
1 1 1  -11    3    6 o  173.104   5.3931  173.545   7.6880  172.663   7.5654 0.8811951 10.78613 
1 1 1  -11    3    7 o  168.834   4.4039  163.379   5.1646  174.290   7.1346 -10.91090 8.807725 
1 1 1  -11    3    8 o  230.141   5.9081  223.484   7.0025  236.799   9.5177 -13.31511 11.81616 
1 1 1  -11    3    9 o   34.636   1.3884   33.111   1.6969   36.161   2.1980 -3.050316 2.776826 
1 1 1  -11    3   10 o  146.980   4.4351  146.980   4.4351  ?   ?       ?      ? 
1 1 1  -11    3   11 o   60.861   2.1321   60.861   2.1321  ?   ?       ?      ? 
1 1 1  -11    3   12 o  153.726   4.7021  153.726   4.7021  ?   ?       ?      ? 
1 1 1  -11    3   13 o  114.739   4.4767  114.739   4.4767  ?   ?       ?      ? 
1 1 1  -11    3   14 o   93.345   2.8544   93.345   2.8544  ?   ?       ?      ? 
1 1 1  -11    3   15 o   38.836   1.6912   38.836   1.6912  ?   ?       ?      ? 
1 1 1  -11    3   16 o   81.822   2.2920   79.174   3.3409   84.470   3.1387 -5.296249 4.583992 
1 1 1  -11    3   17 o  134.329   3.5453  128.972   4.3576  139.686   5.5937 -10.71387 7.090694 
1 1 1  -11    3   18 o  186.138   5.9153  191.048   8.7953  181.228   7.9124 9.819580 11.83062 
1 1 1  -11    3   19 o   89.685   2.5193   87.439   3.5989   91.930   3.5263 -4.490326 5.038573 
1 1 1  -11    3   20 o   74.522   2.1062   75.660   2.5809   73.384   3.3292 2.275894 4.212459 
1 1 1  -11    3   21 o   84.180   2.4779   80.294   3.2102   88.065   3.7756 -7.770706 4.955864 
1 1 1  -11    3   22 o   47.882   1.5392   45.348   2.0906   50.416   2.2596 -5.068123 3.078418 
1 1 1  -11    3   23 o   11.362   2.9436   11.420   4.0856   11.303   4.2386 0.1168356 5.887115 
1 1 1  -11    3   24 o   13.297   3.1877   12.093   4.8062   14.502   4.1888 -2.409158 6.375452 
1 1 1  -11    3   25 o   48.711   2.2723   49.792   3.4194   47.629   2.9936 2.162788 4.544638 
1 1 1  -11    3   26 o   26.147   3.2408   19.650   5.6978   32.644   3.0895 -12.99365 6.481557 
1 1 1  -11    3   27 o   13.396   3.6527   13.599   5.4637   13.193   4.8496 0.4054518 7.305488 
1 1 1  -11    3   28 o   28.939   3.3006   18.393   5.9017   39.486   2.9572 -21.09306 6.601163 
1 1 1  -11    3   29 o   24.289   3.3916   18.129   6.0592   30.449   3.0494 -12.32004 6.783283 
1 1 1  -11    3   30 o   15.001   3.7902   14.401   5.6639   15.600   5.0380 -1.199021 7.580339 
1 1 1  -11    4    1 o  124.631   3.7658  130.096   5.1695  119.166   5.4774 10.92976 7.531606 
1 1 1  -11    4    2 o   53.139   1.7327   52.464   2.4359   53.815   2.4648 -1.351112 3.465375 
1 1 1  -11    4    3 o   24.539   1.9398   23.840   2.8781   25.239   2.6014 -1.398733 3.879518 
1 1 1  -11    4    4 o   55.568   2.5668   55.568   2.5668  ?   ?       ?      ? 
1 1 1  -11    4    5 f   93.410   2.5915   92.743   3.8144   94.077   3.5092 -1.334099 5.183089 
1 1 1  -11    4    6 o  124.186   3.7380  122.724   5.1738  125.648   5.3965 -2.924004 7.476001 
1 1 1  -11    4    7 o  124.032   3.3206  125.694   3.9105  122.371   5.3679 3.323021 6.641228 
1 1 1  -11    4    8 o  152.006   4.3663  147.446   4.6150  156.567   7.4136 -9.121628 8.732632 
1 1 1  -11    4    9 o  151.832   4.0969  150.555   4.4990  153.108   6.8481 -2.552597 8.193765 
1 1 1  -11    4   10 o   77.738   2.2347   76.200   2.3634   79.275   3.7933 -3.074982 4.469315 
1 1 1  -11    4   11 o   78.393   2.5717   78.393   2.5717  ?   ?       ?      ? 
1 1 1  -11    4   12 o   65.126   1.9641   65.126   1.9641  ?   ?       ?      ? 
1 1 1  -11    4   13 o   85.742   2.6249   85.742   2.6249  ?   ?       ?      ? 
1 1 1  -11    4   14 o   96.174   3.2322   96.174   3.2322  ?   ?       ?      ? 
1 1 1  -11    4   15 o   42.173   1.7260   42.173   1.7260  ?   ?       ?      ? 
1 1 1  -11    4   16 o   67.079   2.1511   66.084   3.3549   68.075   2.6932 -1.990845 4.302165 
1 1 1  -11    4   17 o   95.775   2.9215   99.059   4.1501   92.490   4.1129 6.568863 5.842909 
1 1 1  -11    4   18 o   89.536   2.4845   90.302   3.5555   88.770   3.4712 1.531853 4.968976 
1 1 1  -11    4   19 o   87.009   2.5493   85.293   3.6318   88.726   3.5785 -3.432510 5.098604 
1 1 1  -11    4   20 o   30.135   1.5643   29.734   2.0235   30.535   2.3862 -0.8003082 3.128617 
1 1 1  -11    4   21 o   41.354   1.5395   41.801   1.8602   40.907   2.4535 0.8944931 3.078942 
1 1 1  -11    4   22 o   32.791   1.6214   32.100   2.1284   33.481   2.4466 -1.381439 3.242813 
1 1 1  -11    4   23 o   35.575   1.7770   34.217   2.3353   36.932   2.6789 -2.715294 3.553918 
1 1 1  -11    4   24 f   46.185   1.8112   48.617   2.1180   43.752   2.9387 4.864754 3.622410 
1 1 1  -11    4   25 o   8.2997   2.6168   8.5788   3.7345   8.0206   3.6666 0.5581846 5.233559 
1 1 1  -11    4   26 o   39.877   1.9287   40.090   2.3276   39.664   3.0759 0.4251328 3.857342 
1 1 1  -11    4   27 o   14.444   3.4773   18.686   5.5409   10.202   4.2031 8.483987 6.954662 
1 1 1  -11    4   28 f   31.013   3.3724   21.514   6.0138   40.512   3.0541 -18.99855 6.744883 
1 1 1  -11    4   29 o   12.185   3.5880   13.204   5.5041   11.166   4.6044 2.037634 7.176048 
1 1 1  -11    4   30 o   10.707   3.3655   12.756   5.4298   8.6585   3.9779 4.097564 6.730948 
1 1 1  -11    5    1 o  106.445   3.3495  108.407   4.7276  104.482   4.7463 3.925407 6.699046 
1 1 1  -11    5    2 o   76.158   2.4996   76.605   3.7065   75.710   3.3547 0.8950577 4.999152 
1 1 1  -11    5    3 o  156.443   5.0415  156.795   6.5883  156.091   7.6328 0.7044373 10.08294 
1 1 1  -11    5    4 o  104.549   3.2198  102.190   4.9748  106.908   4.0891 -4.717522 6.439636 
1 1 1  -11    5    5 o  110.474   3.2079  110.827   4.5334  110.121   4.5398 0.7061005 6.415764 
1 1 1  -11    5    6 o   73.431   2.4470   72.711   3.6903   74.151   3.2144 -1.439545 4.893949 
1 1 1  -11    5    7 o   51.231   1.6555   51.126   1.7341   51.337   2.8206 -0.2110558 3.311065 
1 1 1  -11    5    8 o   42.183   1.4960   41.956   1.5746   42.409   2.5441 -0.4527245 2.991970 
1 1 1  -11    5    9 o   99.178   2.7683   96.052   3.0895  102.304   4.5945 -6.251717 5.536624 
1 1 1  -11    5   10 o  106.564   2.9265  104.311   3.2946  108.817   4.8378 -4.505867 5.853081 
1 1 1  -11    5   11 o   91.061   2.8628   91.061   2.8628  ?   ?       ?      ? 
1 1 1  -11    5   12 o   17.736   2.5354   17.736   2.5354  ?   ?       ?      ? 
1 1 1  -11    5   13 o  120.455   3.7671  120.455   3.7671  ?   ?       ?      ? 
1 1 1  -11    5   14 o  125.595   3.7853  125.595   3.7853  ?   ?       ?      ? 
1 1 1  -11    5   15 o   69.823   5.3287   69.823   5.3287  ?   ?       ?      ? 
1 1 1  -11    5   16 o  222.859   7.1040  222.859   7.1040  ?   ?       ?      ? 
1 1 1  -11    5   17 o  208.833   5.5658  208.054   7.0655  209.612   8.6018 -1.557373 11.13154 
1 1 1  -11    5   18 o   46.400   1.6145   46.558   2.0638   46.242   2.4835 0.3163223 3.229069 
1 1 1  -11    5   19 o   53.799   1.6534   55.513   2.1656   52.085   2.4991 3.427799 3.306860 
1 1 1  -11    5   20 o  100.080   2.8359   92.367   3.5763  107.793   4.4023 -15.42641 5.671862 
1 1 1  -11    5   21 o   74.355   2.2584   74.277   3.4111   74.434   2.9608 -0.1570816 4.516861 
1 1 1  -11    5   22 o   38.562   1.6495   40.566   2.0247   36.558   2.6045 4.007778 3.298926 
1 1 1  -11    5   23 o   58.985   1.9554   56.478   2.6604   61.492   2.8664 -5.014027 3.910730 
1 1 1  -11    5   24 o   55.726   2.1744   57.758   2.9011   53.694   3.2397 4.064705 4.348806 
1 1 1  -11    5   25 f   26.665   2.1159   28.028   2.6686   25.302   3.2843 2.725431 4.231795 
1 1 1  -11    5   26 o   19.722   2.6222   16.403   3.9061   23.042   3.4995 -6.639149 5.244399 
1 1 1  -11    5   27 o   38.354   2.2576   37.965   3.2563   38.744   3.1278 -0.7794838 4.515107 
1 1 1  -11    5   28 o   12.112   3.3598   10.714   4.7717   13.510   4.7312 -2.795897 6.719617 
1 1 1  -11    5   29 o   19.659   2.9691   10.474   4.7541   28.843   3.5581 -18.36937 5.938156 
1 1 1  -11    5   30 o   18.242   3.5907   14.537   5.8829   21.947   4.1187 -7.410257 7.181332 
1 1 1  -11    6    1 o   35.427   1.8466   34.963   2.8083   35.891   2.3986 -0.9287949 3.693170 
1 1 1  -11    6    2 o  141.488   4.3810  140.175   6.3039  142.801   6.0854 -2.626816 8.761986 
1 1 1  -11    6    3 o  129.965   4.1081  131.750   5.4440  128.180   6.1537 3.570404 8.216150 
1 1 1  -11    6    4 o  243.948   8.7350  242.717   12.336  245.178   12.370 -2.461029 17.46992 
1 1 1  -11    6    5 o  117.462   3.5777  113.540   4.7595  121.383   5.3429 -7.843262 7.155404 
1 1 1  -11    6    6 o  153.017   5.7885  153.279   8.4348  152.754   7.9297 0.5247192 11.57691 
1 1 1  -11    6    7 o   91.255   2.9110   90.789   2.8360   91.721   5.0846 -0.9326935 5.822082 
1 1 1  -11    6    8 o   76.041   2.3938   76.671   2.2137   75.412   4.2450 1.259346 4.787561 
1 1 1  -11    6    9 o  166.590   4.6950  167.898   5.5435  165.282   7.5790 2.616028 9.389959 
1 1 1  -11    6   10 o  194.046   6.3210  192.611   5.5664  195.480   11.351 -2.868912 12.64202 
1 1 1  -11    6   11 o  181.218   5.6422  166.729   6.5094  195.708   9.2176 -28.97900 11.28439 
1 1 1  -11    6   12 o   68.571   2.2419   68.571   2.2419  ?   ?       ?      ? 
1 1 1  -11    6   13 o   75.957   3.0074   75.957   3.0074  ?   ?       ?      ? 
1 1 1  -11    6   14 o   82.174   2.6949   82.174   2.6949  ?   ?       ?      ? 
1 1 1  -11    6   15 o  119.124   3.6200  119.124   3.6200  ?   ?       ?      ? 
1 1 1  -11    6   16 o  165.963   6.0457  165.963   6.0457  ?   ?       ?      ? 
1 1 1  -11    6   17 o  111.924   3.6993  111.924   3.6993  ?   ?       ?      ? 
1 1 1  -11    6   18 o  133.298   3.5517  130.315   4.3282  136.281   5.6325 -5.965820 7.103403 
1 1 1  -11    6   19 o   26.667   2.0755   26.002   2.9335   27.332   2.9368 -1.329735 4.150933 
1 1 1  -11    6   20 o   60.284   1.7570   57.147   2.0751   63.420   2.8358 -6.272667 3.513941 
1 1 1  -11    6   21 o   79.317   2.2925   81.626   3.0562   77.008   3.4179 4.618195 4.585052 
1 1 1  -11    6   22 o   20.054   2.1926   16.763   3.2832   23.345   2.9070 -6.582193 4.385171 
1 1 1  -11    6   23 o   28.790   1.7594   25.149   2.3643   32.430   2.6062 -7.281034 3.518812 
1 1 1  -11    6   24 o   36.762   2.0430   34.494   3.1343   39.030   2.6213 -4.536060 4.085961 
1 1 1  -11    6   25 o   17.641   2.7866   15.064   4.0530   20.219   3.8254 -5.154702 5.573164 
1 1 1  -11    6   26 o   13.422   3.2681   13.189   4.2668   13.655   4.9513 -0.4659986 6.536105 
1 1 1  -11    6   27 o   21.258   3.6655   15.563   5.1429   26.952   5.2243 -11.38857 7.330925 
1 1 1  -11    6   28 o   36.966   3.3537   23.869   5.3911   50.063   3.9908 -26.19337 6.707491 
1 1 1  -11    6   29 o   24.537   3.1533   22.043   4.9426   27.030   3.9171 -4.986578 6.306614 
1 1 1  -11    6   30 o   14.558   3.8076   15.796   5.7900   13.320   4.9466 2.475476 7.615277 
1 1 1  -11    7    1 o  146.337   4.2226  145.590   5.8174  147.085   6.1221 -1.495193 8.445230 
1 1 1  -11    7    2 o  145.923   4.2990  144.910   5.4902  146.937   6.6169 -2.027573 8.598043 
1 1 1  -11    7    3 o   32.448   2.2462   32.663   3.3153   32.233   3.0315 0.4303703 4.492340 
1 1 1  -11    7    4 o  106.511   3.4926  104.292   4.7166  108.731   5.1524 -4.439026 6.985256 
1 1 1  -11    7    5 f  117.972   3.7816  118.643   4.9096  117.300   5.7530 1.342514 7.563116 
1 1 1  -11    7    6 o  142.612   5.4713  142.909   7.0806  142.316   8.3429 0.5931244 10.94255 
1 1 1  -11    7    7 o  100.012   3.0553   95.447   3.1660  104.577   5.2264 -9.129807 6.110582 
1 1 1  -11    7    8 f   80.585   2.4109   74.724   2.6208   86.446   4.0474 -11.72222 4.821809 
1 1 1  -11    7    9 o   24.127   1.9930   22.573   2.0047   25.680   3.4453 -3.106417 3.986055 
1 1 1  -11    7   10 f  135.097   4.2024  131.975   4.1674  138.219   7.2988 -6.243637 8.404703 
1 1 1  -11    7   11 o  124.981   3.9968  124.581   3.6213  125.381   7.1263 -0.8001480 7.993638 
1 1 1  -11    7   12 o   70.824   2.2646   70.824   2.2646  ?   ?       ?      ? 
1 1 1  -11    7   13 o   75.394   2.4112   75.394   2.4112  ?   ?       ?      ? 
1 1 1  -11    7   14 o   79.258   2.5739   79.258   2.5739  ?   ?       ?      ? 
1 1 1  -11    7   15 o  101.828   3.0789  101.828   3.0789  ?   ?       ?      ? 
1 1 1  -11    7   16 o  115.064   3.6405  115.064   3.6405  ?   ?       ?      ? 
1 1 1  -11    7   17 o  134.006   4.1276  134.006   4.1276  ?   ?       ?      ? 
1 1 1  -11    7   18 o   32.174   2.6347   32.174   2.6347  ?   ?       ?      ? 
1 1 1  -11    7   19 o  120.298   3.2306  125.668   4.0297  114.928   5.0506 10.73982 6.461131 
1 1 1  -11    7   20 o  114.679   3.4301  113.049   5.6568  116.309   3.8809 -3.259666 6.860105 
1 1 1  -11    7   21 o   17.962   2.2795   16.940   3.2844   18.983   3.1618 -2.042713 4.558954 
1 1 1  -11    7   22 o   22.506   1.9077   24.943   2.2907   20.069   3.0513 4.874277 3.815415 
1 1 1  -11    7   23 o   25.140   1.9751   25.162   2.5090   25.118   3.0511 0.4318428E-01 3.950220 
1 1 1  -11    7   24 o   48.766   1.8693   51.340   2.0057   46.192   3.1550 5.148457 3.738555 
1 1 1  -11    7   25 o   18.901   2.7364   15.628   4.2143   22.174   3.4915 -6.545646 5.472730 
1 1 1  -11    7   26 o   17.956   2.9479   16.358   4.0847   19.555   4.2515 -3.197071 5.895747 
1 1 1  -11    7   27 o   30.433   2.8944   31.408   4.9022   29.458   3.0786 1.949785 5.788708 
1 1 1  -11    7   28 o   12.541   3.5058   14.811   5.5392   10.271   4.2988 4.540014 7.011598 
1 1 1  -11    7   29 o   22.151   3.3275   13.906   5.6741   30.395   3.4776 -16.48925 6.654987 
1 1 1  -11    7   30 o   13.412   4.0340   15.867   6.5310   10.957   4.7368 4.909699 8.067933 
1 1 1  -11    8    1 o   87.719   2.8883   87.014   4.3861   88.423   3.7591 -1.408966 5.776625 
1 1 1  -11    8    2 f   53.075   2.1653   52.484   3.1068   53.666   3.0169 -1.182262 4.330556 
1 1 1  -11    8    3 o   32.117   2.0099   31.818   2.6060   32.417   3.0607 -0.5986691 4.019825 
1 1 1  -11    8    4 o  117.700   3.9826  118.035   5.7776  117.365   5.4830 0.6700058 7.965185 
1 1 1  -11    8    5 o   46.059   1.8905   46.759   2.3944   45.359   2.9263 1.399273 3.781080 
1 1 1  -11    8    6 f   42.898   2.0495   43.639   2.9252   42.156   2.8715 1.482990 4.099021 
1 1 1  -11    8    7 o  104.956   3.3076  100.840   3.4394  109.073   5.6508 -8.233551 6.615261 
1 1 1  -11    8    8 o  129.243   4.2306  126.524   3.9120  131.961   7.5025 -5.436806 8.461164 
1 1 1  -11    8    9 o  119.662   2.9559  121.794   3.5430  117.529   4.7326 4.265160 5.911898 
1 1 1  -11    8   10 o  148.872   4.4962  145.755   4.5549  151.989   7.7534 -6.234009 8.992352 
1 1 1  -11    8   11 o  120.327   3.6221  121.109   4.2780  119.545   5.8461 1.564224 7.244190 
1 1 1  -11    8   12 o   60.665   2.1274   60.362   2.0940   60.969   3.7037 -0.6072693 4.254730 
1 1 1  -11    8   13 o   67.620   2.1480   67.620   2.1480  ?   ?       ?      ? 
1 1 1  -11    8   14 o  125.751   3.9588  125.751   3.9588  ?   ?       ?      ? 
1 1 1  -11    8   15 o   32.363   2.0297   32.363   2.0297  ?   ?       ?      ? 
1 1 1  -11    8   16 o   76.475   3.1778   76.475   3.1778  ?   ?       ?      ? 
1 1 1  -11    8   17 o   31.145   2.1746   31.145   2.1746  ?   ?       ?      ? 
1 1 1  -11    8   18 o   69.638   6.1824   69.638   6.1824  ?   ?       ?      ? 
1 1 1  -11    8   19 o   86.788   2.7301   86.788   2.7301  ?   ?       ?      ? 
1 1 1  -11    8   20 o   43.886   1.7151   39.677   2.3953   48.094   2.4554 -8.417366 3.430222 
1 1 1  -11    8   21 o   61.999   2.2989   61.454   3.8478   62.545   2.5166 -1.090580 4.597735 
1 1 1  -11    8   22 o   51.171   1.8643   50.096   2.6645   52.245   2.6081 -2.148960 3.728518 
1 1 1  -11    8   23 o   44.212   2.0122   42.672   2.9516   45.752   2.7355 -3.079464 4.024304 
1 1 1  -11    8   24 o   14.903   2.9221   11.991   4.1626   17.814   4.1020 -5.823483 5.844167 
1 1 1  -11    8   25 o   26.382   2.0532   26.614   2.6128   26.149   3.1680 0.4651108 4.106416 
1 1 1  -11    8   26 o   12.278   3.0903   11.676   4.2148   12.880   4.5205 -1.204436 6.180563 
1 1 1  -11    8   27 o   24.370   3.0843   16.519   5.3734   32.221   3.0294 -15.70210 6.168577 
1 1 1  -11    8   28 o   13.866   3.5220   14.670   5.2469   13.062   4.6998 1.608597 7.043981 
1 1 1  -11    8   29 o   22.272   3.3852   15.122   5.7115   29.422   3.6355 -14.29997 6.770325 
1 1 1  -11    8   30 o   20.221   4.0796   14.217   5.7100   26.225   5.8282 -12.00800 8.159192 
1 1 1  -11    9    1 o   17.249   3.4464   16.635   4.5308   17.862   5.1945 -1.227161 6.892869 
1 1 1  -11    9    2 o  135.266   4.3972  137.259   6.6768  133.274   5.7238 3.985306 8.794428 
1 1 1  -11    9    3 o   42.959   2.1679   43.427   3.1070   42.491   3.0242 0.9358292 4.335759 
1 1 1  -11    9    4 o   55.320   2.1182   53.153   3.1551   57.487   2.8272 -4.333637 4.236481 
1 1 1  -11    9    5 o   66.393   2.0790   66.599   2.7259   66.186   3.1399 0.4130859 4.158099 
1 1 1  -11    9    6 f   30.731   2.3683   30.517   3.5520   30.945   3.1334 -0.4276333 4.736549 
1 1 1  -11    9    7 o   91.747   2.9957   88.527   2.9608   94.968   5.2086 -6.441582 5.991317 
1 1 1  -11    9    8 o   36.428   1.9519   36.654   1.6235   36.202   3.5503 0.4518776 3.903899 
1 1 1  -11    9    9 o   42.275   2.0153   43.225   2.2613   41.324   3.3365 1.900776 4.030561 
1 1 1  -11    9   10 o  170.631   3.8618  171.828   4.9533  169.434   5.9261 2.394272 7.723608 
1 1 1  -11    9   11 o  253.156   7.0465  248.011   6.5654  258.302   12.470 -10.29137 14.09292 
1 1 1  -11    9   12 o   55.290   2.2140   56.951   2.0601   53.629   3.9195 3.322166 4.427913 
1 1 1  -11    9   13 o  100.785   3.0231  100.785   3.0231  ?   ?       ?      ? 
1 1 1  -11    9   14 o  100.433   3.0823  100.433   3.0823  ?   ?       ?      ? 
1 1 1  -11    9   15 o   74.511   2.4162   74.511   2.4162  ?   ?       ?      ? 
1 1 1  -11    9   16 o   81.642   2.6218   81.642   2.6218  ?   ?       ?      ? 
1 1 1  -11    9   17 o   65.787   2.3754   65.787   2.3754  ?   ?       ?      ? 
1 1 1  -11    9   18 o   75.849   2.6645   75.849   2.6645  ?   ?       ?      ? 
1 1 1  -11    9   19 o   75.516   2.7961   75.516   2.7961  ?   ?       ?      ? 
1 1 1  -11    9   20 o   36.375   3.1781   36.375   3.1781  ?   ?       ?      ? 
1 1 1  -11    9   21 o   52.610   1.8445   53.575   2.5758   51.644   2.6407 1.930500 3.688941 
1 1 1  -11    9   22 o   64.186   2.0194   66.029   2.6415   62.342   3.0553 3.686825 4.038866 
1 1 1  -11    9   23 o   22.138   2.6315   14.940   4.4844   29.335   2.7550 -14.39476 5.263082 
1 1 1  -11    9   24 f   12.641   3.0095   13.149   4.2427   12.132   4.2693 1.016991 6.018905 
1 1 1  -11    9   25 f   14.484   3.2680   14.514   4.2021   14.454   5.0061 0.6018353E-01 6.535931 
1 1 1  -11    9   26 o   22.184   2.6271   22.399   3.1736   21.969   4.1874 0.4299717 5.254174 
1 1 1  -11    9   27 o   14.979   3.2316   10.725   4.6868   19.234   4.4506 -8.509136 6.463241 
1 1 1  -11    9   28 o   12.663   3.4367   11.309   4.8049   14.018   4.9149 -2.709003 6.873353 
1 1 1  -11    9   29 o   11.850   3.3596   11.626   4.9191   12.074   4.5770 -0.4480782 6.719108 
1 1 1  -11   10    1 o  119.255   3.7422  117.274   4.9021  121.235   5.6556 -3.961281 7.484386 
1 1 1  -11   10    2 o   64.725   2.3734   64.894   3.3140   64.556   3.3985 0.3379593 4.746863 
1 1 1  -11   10    3 o   30.272   2.4616   24.413   3.7310   36.131   3.2121 -11.71738 4.923196 
1 1 1  -11   10    4 o   35.087   2.2653   33.126   3.1075   37.047   3.2970 -3.920631 4.530649 
1 1 1  -11   10    5 o   52.581   1.9363   49.909   2.8718   55.254   2.5980 -5.345470 3.872577 
1 1 1  -11   10    6 o  145.864   4.5716  147.057   7.1231  144.671   5.7322 2.387009 9.143122 
1 1 1  -11   10    7 o   46.604   1.4900   45.794   1.8353   47.415   2.3477 -1.620968 2.979938 
1 1 1  -11   10    8 o  104.224   2.5592  105.590   3.1389  102.857   4.0430 2.733551 5.118410 
1 1 1  -11   10    9 o  118.836   3.6802  118.684   3.2092  118.988   6.6240 -0.3039551 7.360428 
1 1 1  -11   10   10 o  149.347   4.4487  149.562   4.0373  149.131   7.9288 0.4318695 8.897483 
1 1 1  -11   10   11 o  115.720   3.5649  113.905   3.6433  117.535   6.1286 -3.629700 7.129763 
1 1 1  -11   10   12 o   95.357   2.3079   96.265   2.9000   94.450   3.5909 1.815086 4.615709 
1 1 1  -11   10   13 o   21.527   2.7723   21.527   2.7723  ?   ?       ?      ? 
1 1 1  -11   10   14 o   32.379   2.1781   32.379   2.1781  ?   ?       ?      ? 
1 1 1  -11   10   15 o   13.461   3.8246   13.461   3.8246  ?   ?       ?      ? 
1 1 1  -11   10   16 o   64.265   2.2731   64.265   2.2731  ?   ?       ?      ? 
1 1 1  -11   10   17 o   62.984   2.3634   62.984   2.3634  ?   ?       ?      ? 
1 1 1  -11   10   18 o   40.910   2.0728   40.910   2.0728  ?   ?       ?      ? 
1 1 1  -11   10   19 o   69.763   2.6283   69.763   2.6283  ?   ?       ?      ? 
1 1 1  -11   10   20 o   38.661   2.3351   38.661   2.3351  ?   ?       ?      ? 
1 1 1  -11   10   21 o   14.922   4.2842   14.922   4.2842  ?   ?       ?      ? 
1 1 1  -11   10   22 o   22.491   2.4036   26.064   2.8210   18.918   3.8924 7.146458 4.807195 
1 1 1  -11   10   23 o   44.597   1.8604   44.222   2.3443   44.972   2.8895 -0.7499886 3.720828 
1 1 1  -11   10   24 o   45.551   1.9093   45.582   2.5187   45.520   2.8701 0.6131363E-01 3.818516 
1 1 1  -11   10   25 o   27.206   2.2999   22.948   3.3185   31.463   3.1854 -8.515638 4.599895 
1 1 1  -11   10   26 o   41.335   2.0684   43.505   2.3155   39.166   3.4280 4.338364 4.136791 
1 1 1  -11   10   27 o   21.330   3.2130   15.853   5.3979   26.807   3.4866 -10.95474 6.426014 
1 1 1  -11   10   28 o   18.622   3.5263   17.908   5.2954   19.335   4.6580 -1.427372 7.052593 
1 1 1  -11   10   29 o   15.441   3.7235   14.268   5.4275   16.614   5.0992 -2.345021 7.447092 
1 1 1  -11   11    1 o   67.322   2.3386   67.385   3.2864   67.258   3.3280 0.1272049 4.677184 
1 1 1  -11   11    2 o   14.620   3.7386   13.916   5.0600   15.324   5.5048 -1.407493 7.477114 
1 1 1  -11   11    3 o   88.447   2.8185   89.355   3.8281   87.538   4.1378 1.817307 5.636970 
1 1 1  -11   11    4 f   54.802   2.1340   54.204   2.9592   55.400   3.0755 -1.195709 4.268023 
1 1 1  -11   11    5 o   86.960   2.7730   86.664   3.6679   87.256   4.1598 -0.5921173 5.545956 
1 1 1  -11   11    6 o   68.685   2.4763   69.600   3.4829   67.769   3.5210 1.830605 4.952510 
1 1 1  -11   11    7 o   58.965   2.1631   59.007   2.0735   58.924   3.7969 0.8287811E-01 4.326221 
1 1 1  -11   11    8 o   37.570   1.5585   37.733   1.9850   37.406   2.4031 0.3264923 3.116956 
1 1 1  -11   11    9 o   76.475   2.0755   77.290   2.5696   75.661   3.2601 1.628883 4.150994 
1 1 1  -11   11   10 o   64.200   1.7915   65.370   2.1338   63.030   2.8783 2.340553 3.582999 
1 1 1  -11   11   11 o   63.071   2.2628   65.177   2.0746   60.965   4.0221 4.212009 4.525601 
1 1 1  -11   11   12 o   38.848   2.0673   37.847   2.0684   39.848   3.5799 -2.000946 4.134518 
1 1 1  -11   11   13 o   19.572   3.2407   19.387   3.2260   19.757   5.6214 -0.3697834 6.481318 
1 1 1  -11   11   14 o   59.887   2.1849   59.887   2.1849  ?   ?       ?      ? 
1 1 1  -11   11   15 f   29.057   2.9527   29.057   2.9527  ?   ?       ?      ? 
1 1 1  -11   11   16 o   98.334   3.2007   98.334   3.2007  ?   ?       ?      ? 
1 1 1  -11   11   17 o   75.817   2.4820   75.817   2.4820  ?   ?       ?      ? 
1 1 1  -11   11   18 o  109.661   3.5591  109.661   3.5591  ?   ?       ?      ? 
1 1 1  -11   11   19 o   48.290   2.2272   48.290   2.2272  ?   ?       ?      ? 
1 1 1  -11   11   20 o   33.104   2.3241   33.104   2.3241  ?   ?       ?      ? 
1 1 1  -11   11   21 o   24.223   2.9709   24.223   2.9709  ?   ?       ?      ? 
1 1 1  -11   11   22 o   34.062   2.8145   34.062   2.8145  ?   ?       ?      ? 
1 1 1  -11   11   23 o   11.545   4.4058   11.545   4.4058  ?   ?       ?      ? 
1 1 1  -11   11   24 o   54.335   1.8912   53.060   2.4475   55.610   2.8837 -2.550285 3.782346 
1 1 1  -11   11   25 o   44.805   1.9045   45.659   2.5182   43.950   2.8578 1.708828 3.808960 
1 1 1  -11   11   26 o   16.762   3.1386   12.170   4.7546   21.354   4.0986 -9.184195 6.277298 
1 1 1  -11   11   27 o   27.017   2.5798   27.527   3.7584   26.506   3.5349 1.021294 5.159558 
1 1 1  -11   11   28 o   18.865   3.5148   16.690   5.4531   21.040   4.4361 -4.350060 7.029626 
1 1 1  -11   11   29 f   25.172   3.1503   26.335   4.9125   24.009   3.9453 2.325666 6.300665 
1 1 1  -11   12    1 o   29.104   3.1695   32.294   4.2151   25.914   4.7345 6.379826 6.338941 
1 1 1  -11   12    2 o   14.130   3.7473   12.354   4.9835   15.907   5.5977 -3.552757 7.494655 
1 1 1  -11   12    3 o   16.492   3.8428   16.006   5.3145   16.978   5.5520 -0.9727287 7.685631 
1 1 1  -11   12    4 o   51.155   2.2234   50.466   3.2795   51.843   3.0032 -1.377079 4.446842 
1 1 1  -11   12    5 o   28.501   2.8121   27.952   4.0619   29.051   3.8901 -1.099421 5.624242 
1 1 1  -11   12    6 o   80.792   2.7812   80.318   3.8463   81.266   4.0183 -0.9482956 5.562444 
1 1 1  -11   12    7 o  126.508   3.5173  127.121   3.7541  125.896   5.9492 1.225235 7.034656 
1 1 1  -11   12    8 o   38.477   2.1004   37.099   1.9564   39.854   3.7175 -2.755173 4.200898 
1 1 1  -11   12    9 o   96.393   2.7702   96.514   3.1945   96.272   4.5267 0.2421188 5.540411 
1 1 1  -11   12   10 o   53.848   2.0872   54.822   2.1803   52.874   3.5599 1.947685 4.174483 
1 1 1  -11   12   11 o   51.471   1.9840   50.756   2.1293   52.186   3.3482 -1.429890 3.967937 
1 1 1  -11   12   12 o   52.535   2.0604   54.716   2.4223   50.354   3.3336 4.361443 4.120717 
1 1 1  -11   12   13 o   17.999   3.2700   20.016   3.2280   15.982   5.6878 4.033691 6.539927 
1 1 1  -11   12   14 f   56.345   2.2708   56.345   2.2708  ?   ?       ?      ? 
1 1 1  -11   12   15 o   30.982   2.5052   30.982   2.5052  ?   ?       ?      ? 
1 1 1  -11   12   16 o   46.874   1.9313   46.874   1.9313  ?   ?       ?      ? 
1 1 1  -11   12   17 o   88.102   2.9999   88.102   2.9999  ?   ?       ?      ? 
1 1 1  -11   12   18 o   62.443   2.4235   62.443   2.4235  ?   ?       ?      ? 
1 1 1  -11   12   19 o   36.006   2.4220   36.006   2.4220  ?   ?       ?      ? 
1 1 1  -11   12   20 o   43.276   2.2023   43.276   2.2023  ?   ?       ?      ? 
1 1 1  -11   12   21 o   61.105   2.4859   61.105   2.4859  ?   ?       ?      ? 
1 1 1  -11   12   22 o   22.921   3.4764   22.921   3.4764  ?   ?       ?      ? 
1 1 1  -11   12   23 o   17.732   4.4852   17.732   4.4852  ?   ?       ?      ? 
1 1 1  -11   12   24 o   42.910   2.4002   42.910   2.4002  ?   ?       ?      ? 
1 1 1  -11   12   25 o   24.866   2.6974   20.650   4.0793   29.081   3.5304 -8.430435 5.394866 
1 1 1  -11   12   26 o   33.452   2.2794   34.401   2.8255   32.504   3.5777 1.896557 4.558877 
1 1 1  -11   12   27 f   23.735   3.0551   19.992   4.9992   27.478   3.5133 -7.486258 6.110220 
1 1 1  -11   12   28 o   11.566   3.4420   12.781   5.3170   10.351   4.3726 2.429302 6.884057 
1 1 1  -11   13    1 o   60.742   2.4149   58.905   3.5985   62.579   3.2213 -3.674271 4.829703 
1 1 1  -11   13    2 o   63.263   2.3880   61.874   3.5826   64.651   3.1584 -2.777168 4.776029 
1 1 1  -11   13    3 o   54.016   2.2350   55.425   3.2967   52.607   3.0186 2.817810 4.469944 
1 1 1  -11   13    4 o   75.587   2.6378   76.927   3.7754   74.247   3.6850 2.679985 5.275663 
1 1 1  -11   13    5 o   14.525   3.6963   14.880   5.6313   14.171   4.7895 0.7086401 7.392583 
1 1 1  -11   13    6 o   45.276   2.2411   45.533   3.1868   45.019   3.1518 0.5135193 4.482130 
1 1 1  -11   13    7 o   60.986   2.2637   62.388   2.2106   59.585   3.9511 2.802353 4.527479 
1 1 1  -11   13    8 o   74.745   2.5182   75.531   2.5117   73.960   4.3653 1.571434 5.036368 
1 1 1  -11   13    9 o   36.938   1.8176   37.512   2.1583   36.364   2.9252 1.147373 3.635265 
1 1 1  -11   13   10 o   29.452   2.2996   27.862   2.4381   31.043   3.8998 -3.180994 4.599205 
1 1 1  -11   13   11 o   78.077   2.4625   78.972   2.4213   77.182   4.2888 1.789886 4.925064 
1 1 1  -11   13   12 o   47.812   1.7194   48.391   2.0571   47.232   2.7558 1.158779 3.438898 
1 1 1  -11   13   13 f   90.197   2.9977   91.196   3.0172   89.198   5.1809 1.997940 5.995486 
1 1 1  -11   13   14 o   13.948   4.1330   13.948   4.1330  ?   ?       ?      ? 
1 1 1  -11   13   15 o   79.664   2.6984   79.664   2.6984  ?   ?       ?      ? 
1 1 1  -11   13   16 o   35.744   2.3545   35.744   2.3545  ?   ?       ?      ? 
1 1 1  -11   13   17 o   10.954   4.2491   10.954   4.2491  ?   ?       ?      ? 
1 1 1  -11   13   18 o   55.011   2.1555   55.011   2.1555  ?   ?       ?      ? 
1 1 1  -11   13   19 o   46.606   3.4967   46.606   3.4967  ?   ?       ?      ? 
1 1 1  -11   13   20 o   61.837   2.6148   61.837   2.6148  ?   ?       ?      ? 
1 1 1  -11   13   21 o   32.614   2.6797   32.614   2.6797  ?   ?       ?      ? 
1 1 1  -11   13   22 f   18.832   4.2105   18.832   4.2105  ?   ?       ?      ? 
1 1 1  -11   13   23 o   12.281   4.6826   12.281   4.6826  ?   ?       ?      ? 
1 1 1  -11   13   24 o   65.835   2.8117   65.835   2.8117  ?   ?       ?      ? 
1 1 1  -11   13   25 o   11.792   4.7419   11.792   4.7419  ?   ?       ?      ? 
1 1 1  -11   13   26 o   23.394   3.8791   23.394   3.8791  ?   ?       ?      ? 
1 1 1  -11   13   27 o   10.481   3.1951   11.539   4.8227   9.4237   4.1924 2.115025 6.390167 
1 1 1  -11   14    1 o   34.601   2.6893   36.338   3.8711   32.865   3.7343 3.472805 5.378695 
1 1 1  -11   14    2 o   43.560   2.4130   43.786   3.6308   43.335   3.1792 0.4514809 4.825956 
1 1 1  -11   14    3 o   13.220   3.8095   13.678   5.4873   12.762   5.2857 0.9158697 7.618970 
1 1 1  -11   14    4 o   64.344   2.3266   65.276   3.5257   63.412   3.0366 1.863811 4.653131 
1 1 1  -11   14    5 o   51.122   2.2112   53.712   3.0898   48.532   3.1640 5.179642 4.422425 
1 1 1  -11   14    6 o  137.213   4.8974  138.655   6.7687  135.772   7.0798 2.882858 9.794868 
1 1 1  -11   14    7 o   73.633   2.2825   73.961   2.5781   73.305   3.7673 0.6564865 4.565001 
1 1 1  -11   14    8 o   20.968   3.2054   21.712   2.9625   20.225   5.6852 1.486662 6.410732 
1 1 1  -11   14    9 o   50.998   1.8942   50.763   2.2513   51.233   3.0470 -0.4700089 3.788450 
1 1 1  -11   14   10 o   33.031   2.3092   32.760   2.7685   33.303   3.6967 -0.5430260 4.618465 
1 1 1  -11   14   11 o   36.728   1.8128   37.190   2.1460   36.266   2.9222 0.9248505 3.625520 
1 1 1  -11   14   12 o   19.668   3.1733   19.591   2.9946   19.745   5.5957 -0.1539383 6.346567 
1 1 1  -11   14   13 o   35.881   2.2795   37.305   2.2698   34.456   3.9538 2.849022 4.559013 
1 1 1  -11   14   14 o   39.788   2.2573   39.826   2.2608   39.750   3.9078 0.7634354E-01 4.514659 
1 1 1  -11   14   15 f   51.231   2.1875   51.231   2.1875  ?   ?       ?      ? 
1 1 1  -11   14   16 o   77.468   2.7145   77.468   2.7145  ?   ?       ?      ? 
1 1 1  -11   14   17 o   10.486   4.2586   10.486   4.2586  ?   ?       ?      ? 
1 1 1  -11   14   18 o   86.529   3.3255   86.529   3.3255  ?   ?       ?      ? 
1 1 1  -11   14   19 o   74.637   2.7729   74.637   2.7729  ?   ?       ?      ? 
1 1 1  -11   14   20 o   49.146   2.3268   49.146   2.3268  ?   ?       ?      ? 
1 1 1  -11   14   21 f   26.514   3.3287   26.514   3.3287  ?   ?       ?      ? 
1 1 1  -11   14   22 o   12.585   4.6892   12.585   4.6892  ?   ?       ?      ? 
1 1 1  -11   14   23 o   26.656   3.6586   26.656   3.6586  ?   ?       ?      ? 
1 1 1  -11   14   24 o   12.301   4.8319   12.301   4.8319  ?   ?       ?      ? 
1 1 1  -11   14   25 o   19.478   4.9275   19.478   4.9275  ?   ?       ?      ? 
1 1 1  -11   14   26 o   24.719   3.7233   24.719   3.7233  ?   ?       ?      ? 
1 1 1  -11   14   27 o   11.891   4.8490   11.891   4.8490  ?   ?       ?      ? 
1 1 1  -11   15    1 o   24.808   3.5612   21.389   5.8429   28.227   4.0731 -6.837360 7.122476 
1 1 1  -11   15    2 o   71.559   2.5850   72.577   3.8647   70.541   3.4340 2.035858 5.169930 
1 1 1  -11   15    3 o   39.003   2.4443   39.293   3.5516   38.712   3.3592 0.5813255 4.888546 
1 1 1  -11   15    4 o   88.958   2.8793   88.315   3.8853   89.601   4.2504 -1.285789 5.758605 
1 1 1  -11   15    5 o  109.947   3.8365  111.560   5.4143  108.335   5.4370 3.224953 7.673065 
1 1 1  -11   15    6 o   58.318   2.3513   56.182   3.4210   60.455   3.2267 -4.272987 4.702600 
1 1 1  -11   15    7 o   43.484   1.8834   43.291   2.0935   43.676   3.1314 -0.3848000 3.766745 
1 1 1  -11   15    8 o   40.060   1.9216   42.569   2.1344   37.551   3.1960 5.017998 3.843145 
1 1 1  -11   15    9 o   21.828   3.1436   23.809   2.9368   19.846   5.5592 3.962799 6.287224 
1 1 1  -11   15   10 o   38.667   2.0957   39.077   2.4202   38.257   3.4221 0.8199005 4.191396 
1 1 1  -11   15   11 o   17.434   2.9328   19.918   3.5606   14.951   4.6613 4.967022 5.865637 
1 1 1  -11   15   12 o   43.041   2.1468   43.446   2.1625   42.636   3.7093 0.8103142 4.293588 
1 1 1  -11   15   13 o   23.423   3.0824   22.672   3.2477   24.174   5.2401 -1.501904 6.164877 
1 1 1  -11   15   14 o   46.132   2.1998   46.739   2.2512   45.525   3.7800 1.213577 4.399547 
1 1 1  -11   15   15 o   59.706   2.3138   59.706   2.3138  ?   ?       ?      ? 
1 1 1  -11   15   16 o   30.630   2.6910   30.630   2.6910  ?   ?       ?      ? 
1 1 1  -11   15   17 o   23.017   3.0346   23.017   3.0346  ?   ?       ?      ? 
1 1 1  -11   15   18 f   17.319   4.3267   17.319   4.3267  ?   ?       ?      ? 
1 1 1  -11   15   19 o   33.768   2.6478   33.768   2.6478  ?   ?       ?      ? 
1 1 1  -11   15   20 o   45.033   2.4080   45.033   2.4080  ?   ?       ?      ? 
1 1 1  -11   15   21 o   17.057   4.7407   17.057   4.7407  ?   ?       ?      ? 
1 1 1  -11   15   22 o   20.676   4.4482   20.676   4.4482  ?   ?       ?      ? 
1 1 1  -11   15   23 o   20.388   4.6469   20.388   4.6469  ?   ?       ?      ? 
1 1 1  -11   15   24 o   18.166   4.4699   18.166   4.4699  ?   ?       ?      ? 
1 1 1  -11   15   25 o   18.474   4.9885   18.474   4.9885  ?   ?       ?      ? 
1 1 1  -11   15   26 o   19.349   5.4401   19.349   5.4401  ?   ?       ?      ? 
1 1 1  -11   16    1 o   17.049   5.0377   17.432   7.4820   16.666   6.7480 0.7653809 10.07549 
1 1 1  -11   16    2 o   24.676   3.6331   22.050   5.8191   27.302   4.3513 -5.251720 7.266102 
1 1 1  -11   16    3 o   35.465   2.6620   35.648   3.7906   35.281   3.7384 0.3669319 5.323939 
1 1 1  -11   16    4 o   59.664   2.3535   60.541   3.6040   58.787   3.0276 1.753994 4.706980 
1 1 1  -11   16    5 o   41.545   2.5150   40.577   4.0370   42.513   3.0005 -1.935661 5.029954 
1 1 1  -11   16    6 o   62.768   1.9320   63.434   2.1607   62.103   3.2035 1.331047 3.864050 
1 1 1  -11   16    7 o   36.192   1.9191   35.941   2.2994   36.443   3.0732 -0.5014763 3.838217 
1 1 1  -11   16    8 o   16.427   3.5329   14.207   4.1571   18.648   5.7136 -4.440909 7.065887 
1 1 1  -11   16    9 o   26.061   2.9540   27.847   2.7518   24.274   5.2279 3.572718 5.907912 
1 1 1  -11   16   10 o   58.476   2.0941   57.517   2.3554   59.434   3.4631 -1.916656 4.188194 
1 1 1  -11   16   11 o   30.099   2.1225   29.288   2.7068   30.911   3.2702 -1.622641 4.245080 
1 1 1  -11   16   12 f   16.254   3.3635   19.263   3.8324   13.245   5.5286 6.018132 6.726988 
1 1 1  -11   16   13 o   16.701   3.3349   19.572   3.6228   13.830   5.6001 5.741462 6.669772 
1 1 1  -11   16   14 o   11.673   3.0983   13.623   4.5930   9.7229   4.1596 3.900395 6.196597 
1 1 1  -11   16   15 f   18.763   3.7994   18.763   3.7994  ?   ?       ?      ? 
1 1 1  -11   16   16 o   26.723   3.0807   26.723   3.0807  ?   ?       ?      ? 
1 1 1  -11   16   17 f   27.509   3.0531   27.509   3.0531  ?   ?       ?      ? 
1 1 1  -11   16   18 o   19.505   4.1536   19.505   4.1536  ?   ?       ?      ? 
1 1 1  -11   16   19 o   16.100   4.7628   16.100   4.7628  ?   ?       ?      ? 
1 1 1  -11   16   20 o   20.897   4.3462   20.897   4.3462  ?   ?       ?      ? 
1 1 1  -11   16   21 o   16.232   4.9303   16.232   4.9303  ?   ?       ?      ? 
1 1 1  -11   16   22 o   34.018   3.1331   34.018   3.1331  ?   ?       ?      ? 
1 1 1  -11   16   23 o   13.637   5.1869   13.637   5.1869  ?   ?       ?      ? 
1 1 1  -11   16   24 o   17.307   5.5076   17.307   5.5076  ?   ?       ?      ? 
1 1 1  -11   16   25 o   12.888   5.1741   12.888   5.1741  ?   ?       ?      ? 
1 1 1  -11   17    1 o   94.371   5.4787   93.210   8.5844   95.531   6.8096 -2.321030 10.95731 
1 1 1  -11   17    2 o   83.685   3.8462   83.138   4.3704   84.232   6.3304 -1.094505 7.692456 
1 1 1  -11   17    3 o   47.312   3.5604   46.429   6.3703   48.196   3.1819 -1.766537 7.120749 
1 1 1  -11   17    4 o   56.870   3.3687   57.181   4.1949   56.559   5.2720 0.6212349 6.737313 
1 1 1  -11   17    5 o   70.624   4.1526   71.724   6.1870   69.525   5.5405 2.198853 8.305193 
1 1 1  -11   17    6 o   22.274   4.0696   20.632   4.3070   23.916   6.9063 -3.284569 8.139236 
1 1 1  -11   17    7 f   24.680   2.6462   18.918   3.8479   30.441   3.6338 -11.52302 5.292497 
1 1 1  -11   17    8 o   17.519   3.5882   17.945   4.1304   17.093   5.8686 0.8514633 7.176400 
1 1 1  -11   17    9 o   45.039   2.0379   44.245   2.4080   45.833   3.2885 -1.587879 4.075819 
1 1 1  -11   17   10 o   32.721   2.3617   32.055   2.6093   33.387   3.9372 -1.331699 4.723361 
1 1 1  -11   17   11 o   32.572   2.1602   33.094   2.5132   32.049   3.5143 1.045227 4.320472 
1 1 1  -11   17   12 o   30.132   2.6931   32.022   2.6753   28.242   4.6749 3.779764 5.386237 
1 1 1  -11   17   13 f   20.810   3.4380   21.333   3.4947   20.286   5.9217 1.047110 6.876003 
1 1 1  -11   17   14 o   19.359   3.6158   18.164   4.1067   20.553   5.9524 -2.389082 7.231568 
1 1 1  -11   17   15 o   16.083   4.0809   16.083   4.0809  ?   ?       ?      ? 
1 1 1  -11   17   16 o   26.071   3.2117   26.071   3.2117  ?   ?       ?      ? 
1 1 1  -11   17   17 o   44.092   2.7605   44.092   2.7605  ?   ?       ?      ? 
1 1 1  -11   17   18 o   61.942   2.8951   61.942   2.8951  ?   ?       ?      ? 
1 1 1  -11   17   19 o   13.614   4.9487   13.614   4.9487  ?   ?       ?      ? 
1 1 1  -11   17   20 o   15.296   4.9270   15.296   4.9270  ?   ?       ?      ? 
1 1 1  -11   17   21 o   13.668   5.3167   13.668   5.3167  ?   ?       ?      ? 
1 1 1  -11   17   22 f   17.198   4.6129   17.198   4.6129  ?   ?       ?      ? 
1 1 1  -11   17   23 o   11.390   4.9335   11.390   4.9335  ?   ?       ?      ? 
1 1 1  -11   17   24 o   21.816   4.8464   21.816   4.8464  ?   ?       ?      ? 
1 1 1  -11   18    1 o   14.885   4.4394   15.209   6.1439   14.560   6.4099 0.6488447 8.878882 
1 1 1  -11   18    2 o   20.906   5.4163   21.033   8.1303   20.779   7.1584 0.2547646 10.83258 
1 1 1  -11   18    3 o   21.020   4.2500   21.317   6.9307   20.723   4.9210 0.5938683 8.500065 
1 1 1  -11   18    4 f   19.260   5.3294   22.412   8.2834   16.108   6.7080 6.303679 10.65886 
1 1 1  -11   18    5 o   25.831   5.4023   26.739   8.3054   24.923   6.9107 1.815804 10.80450 
1 1 1  -11   18    6 o   27.746   3.6223   25.210   3.1990   30.281   6.4999 -5.070328 7.244504 
1 1 1  -11   18    7 o   31.265   2.3443   32.596   3.0926   29.933   3.5240 2.663883 4.688632 
1 1 1  -11   18    8 o   31.109   2.2507   31.838   2.6803   30.379   3.6164 1.459217 4.501321 
1 1 1  -11   18    9 o   21.038   2.9692   22.881   3.7121   19.195   4.6351 3.686632 5.938391 
1 1 1  -11   18   10 o   36.031   1.9977   33.756   2.4150   38.307   3.1829 -4.551189 3.995429 
1 1 1  -11   18   11 o   58.843   2.0155   58.142   2.5025   59.545   3.1602 -1.403168 4.031053 
1 1 1  -11   18   12 o   13.806   3.2864   13.442   4.6808   14.169   4.6144 -0.7270136 6.572849 
1 1 1  -11   18   13 o   18.774   3.5892   21.356   3.9572   16.192   5.9893 5.164404 7.178496 
1 1 1  -11   18   14 o   42.340   2.4988   44.282   2.7536   40.398   4.1706 3.884830 4.997674 
1 1 1  -11   18   15 o   47.442   2.4498   47.442   2.4498  ?   ?       ?      ? 
1 1 1  -11   18   16 o   48.454   2.5366   48.454   2.5366  ?   ?       ?      ? 
1 1 1  -11   18   17 o   40.562   2.6781   40.562   2.6781  ?   ?       ?      ? 
1 1 1  -11   18   18 o   40.868   2.3520   40.868   2.3520  ?   ?       ?      ? 
1 1 1  -11   18   19 o   21.355   4.5610   21.355   4.5610  ?   ?       ?      ? 
1 1 1  -11   18   20 o   24.802   3.8159   24.802   3.8159  ?   ?       ?      ? 
1 1 1  -11   18   21 f   18.196   5.2699   18.196   5.2699  ?   ?       ?      ? 
1 1 1  -11   18   22 o   11.484   4.9069   11.484   4.9069  ?   ?       ?      ? 
1 1 1  -11   18   23 o   11.386   4.9382   11.386   4.9382  ?   ?       ?      ? 
1 1 1  -11   19    1 o   23.671   4.9975   23.666   6.7714   23.676   7.3518 -0.1032829E-01 9.995083 
1 1 1  -11   19    2 f   19.323   5.3320   19.712   8.0024   18.933   7.0488 0.7793198 10.66408 
1 1 1  -11   19    3 o   21.843   5.0011   22.867   6.9139   20.820   7.2279 2.047260 10.00223 
1 1 1  -11   19    4 o   38.546   4.5877   38.095   7.3641   38.996   5.4733 -0.9013557 9.175348 
1 1 1  -11   19    5 o   25.268   2.8495   27.268   3.0822   23.268   4.7937 3.999880 5.699082 
1 1 1  -11   19    6 o   14.816   4.2020   11.781   4.7765   17.852   6.9148 -6.071844 8.404085 
1 1 1  -11   19    7 o   21.177   4.0767   21.367   3.9330   20.987   7.1421 0.3796387 8.153373 
1 1 1  -11   19    8 o   29.263   3.9832   31.673   2.9665   26.853   7.3934 4.819664 7.966377 
1 1 1  -11   19    9 f   37.055   3.5282   38.689   2.7539   35.422   6.4969 3.267052 7.056499 
1 1 1  -11   19   10 o   40.743   3.2401   39.825   2.7125   41.660   5.8853 -1.835754 6.480284 
1 1 1  -11   19   11 o   26.388   3.8517   25.829   3.5472   26.947   6.8382 -1.118801 7.703461 
1 1 1  -11   19   12 f   39.697   2.5165   40.195   2.4231   39.198   4.4113 0.9965744 5.032985 
1 1 1  -11   19   13 o   42.577   2.5231   44.057   2.5460   41.097   4.3569 2.959702 5.046280 
1 1 1  -11   19   14 o   21.840   3.7544   19.169   4.7477   24.511   5.8174 -5.341478 7.508839 
1 1 1  -11   19   15 o   16.808   4.5399   16.808   4.5399  ?   ?       ?      ? 
1 1 1  -11   19   16 o   20.094   4.8759   20.094   4.8759  ?   ?       ?      ? 
1 1 1  -11   19   17 o   30.142   4.3649   30.142   4.3649  ?   ?       ?      ? 
1 1 1  -11   19   18 o   24.989   3.2361   24.989   3.2361  ?   ?       ?      ? 
1 1 1  -11   19   19 o   14.969   4.8702   14.969   4.8702  ?   ?       ?      ? 
1 1 1  -11   19   20 o   13.108   4.9188   13.108   4.9188  ?   ?       ?      ? 
1 1 1  -11   19   21 o   13.163   5.2273   13.163   5.2273  ?   ?       ?      ? 
1 1 1  -11   20    1 o   29.226   5.6214   28.977   8.7583   29.475   7.0492 -0.4977226 11.24279 
1 1 1  -11   20    2 o   35.625   3.3508   37.967   5.3678   33.284   4.0122 4.683121 6.701519 
1 1 1  -11   20    3 o   16.916   5.0853   15.938   7.2468   17.894   7.1363 -1.955684 10.17069 
1 1 1  -11   20    4 o   28.974   3.5618   29.239   6.0417   28.709   3.7742 0.5295773 7.123672 
1 1 1  -11   20    5 o   21.715   4.2298   22.526   4.4118   20.904   7.2182 1.622610 8.459698 
1 1 1  -11   20    6 o   16.638   4.2682   15.059   4.8088   18.216   7.0530 -3.157215 8.536308 
1 1 1  -11   20    7 o   19.798   3.5579   19.930   4.9009   19.667   5.1592 0.2637825 7.115898 
1 1 1  -11   20    8 o   25.276   4.2677   22.356   4.3720   28.195   7.3306 -5.838774 8.535339 
1 1 1  -11   20    9 o   15.507   4.2311   13.991   4.6735   17.023   7.0545 -3.032635 8.462107 
1 1 1  -11   20   10 o   19.583   4.3995   18.583   4.5700   20.583   7.5192 -1.999710 8.799026 
1 1 1  -11   20   11 o   31.998   3.3613   31.454   2.9612   32.542   6.0353 -1.088194 6.722586 
1 1 1  -11   20   12 o   11.770   3.5242   12.402   4.8514   11.138   5.1131 1.263668 7.048427 
1 1 1  -11   20   13 o   13.193   3.6944   13.493   4.8511   12.892   5.5734 0.6006346 7.388889 
1 1 1  -11   20   14 o   15.453   3.7207   16.079   4.4886   14.828   5.9352 1.251351 7.441387 
1 1 1  -11   20   15 o   12.653   3.4820   13.923   5.0054   11.382   4.8417 2.540361 6.963931 
1 1 1  -11   20   16 o   26.839   3.5777   26.839   3.5777  ?   ?       ?      ? 
1 1 1  -11   20   17 o   18.441   4.9614   18.441   4.9614  ?   ?       ?      ? 
1 1 1  -11   20   18 o   12.815   4.6491   12.815   4.6491  ?   ?       ?      ? 
1 1 1  -11   20   19 f   16.415   4.3854   16.415   4.3854  ?   ?       ?      ? 
1 1 1  -11   21    1 o   18.536   5.4702   21.006   8.5177   16.066   6.8659 4.939865 10.94040 
1 1 1  -11   21    2 o   41.457   4.5453   40.662   8.3446   42.252   3.6067 -1.590187 9.090694 
1 1 1  -11   21    3 o   32.812   4.6528   37.569   5.7078   28.056   7.3496 9.512974 9.305662 
1 1 1  -11   21    4 o   44.690   2.2097   46.364   2.9316   43.016   3.3071 3.348225 4.419410 
1 1 1  -11   21    5 f   28.895   4.2612   28.925   4.3686   28.866   7.3175 0.5875587E-01 8.522328 
1 1 1  -11   21    6 o   11.196   3.3905   10.012   4.4131   12.381   5.1484 -2.368360 6.780993 
1 1 1  -11   21    7 o   16.130   4.0210   18.149   4.9849   14.112   6.3107 4.037053 8.042010 
1 1 1  -11   21    8 o   11.980   3.8128   10.594   4.4303   13.365   6.2066 -2.770325 7.625597 
1 1 1  -11   21    9 o   16.617   3.5859   17.977   4.7271   15.257   5.3935 2.719870 7.171836 
1 1 1  -11   21   10 o   15.416   4.2900   14.229   4.9547   16.602   7.0048 -2.373748 8.579976 
1 1 1  -11   21   11 o   15.826   3.8373   17.913   4.6108   13.739   6.1352 4.174026 7.674684 
1 1 1  -11   21   12 o   36.592   2.7262   37.436   2.9865   35.748   4.5617 1.687458 5.452374 
1 1 1  -11   21   13 o   16.805   3.8753   17.869   4.7817   15.741   6.0999 2.128163 7.750660 
1 1 1  -11   21   14 o   14.622   3.8545   14.069   4.7853   15.175   6.0441 -1.106645 7.709056 
1 1 1  -11   21   15 o   32.871   2.5415   36.255   3.3994   29.488   3.7791 6.767010 5.083065 
1 1 1  -11   21   16 o   44.949   3.0591   44.949   3.0591  ?   ?       ?      ? 
1 1 1  -11   21   17 o   17.148   5.2336   17.148   5.2336  ?   ?       ?      ? 
1 1 1  -11   22    1 o   13.083   4.2797   13.416   6.1177   12.749   5.9864 0.6673889 8.559440 
1 1 1  -11   22    2 o   18.744   4.9908   19.777   8.3355   17.711   5.4912 2.065643 9.981636 
1 1 1  -11   22    3 o   20.388   5.6361   22.149   8.6386   18.627   7.2412 3.521626 11.27213 
1 1 1  -11   22    4 o   15.097   4.0596   16.004   5.0144   14.190   6.3858 1.813597 8.119268 
1 1 1  -11   22    5 o   18.937   3.9238   16.228   5.4355   21.646   5.6603 -5.418013 7.847574 
1 1 1  -11   22    6 o   13.463   4.1139   11.729   4.8433   15.197   6.6513 -3.467891 8.227823 
1 1 1  -11   22    7 o   29.014   4.0278   31.356   3.2921   26.673   7.3523 4.682844 8.055689 
1 1 1  -11   22    8 o   22.941   4.6035   22.828   4.9936   23.053   7.7353 -0.2249985 9.207088 
1 1 1  -11   22    9 o   10.608   3.5230   9.5813   4.2285   11.635   5.6363 -2.054003 7.046098 
1 1 1  -11   22   10 o   27.937   3.0034   29.748   3.1439   26.127   5.1185 3.621155 6.006897 
1 1 1  -11   22   11 o   32.299   3.4950   32.789   3.1123   31.809   6.2588 0.9797497 6.989912 
1 1 1  -11   22   12 o   19.275   3.9446   20.193   4.7133   18.358   6.3265 1.834517 7.889246 
1 1 1  -11   22   13 o   14.741   3.5710   17.736   4.7120   11.745   5.3669 5.990732 7.141922 
1 1 1  -10  -30    1 o   17.101   4.3770   17.825   6.8593   16.377   5.4390 1.447880 8.754048 
1 1 1  -10  -30    2 o   12.779   3.5683   11.831   4.9423   13.727   5.1481 -1.895858 7.136505 
1 1 1  -10  -30    3 o   12.469   3.5728   12.750   5.1572   12.188   4.9460 0.5622759 7.145599 
1 1 1  -10  -29    1 o   20.238   3.5931   20.756   5.2287   19.719   4.9298 1.036768 7.186258 
1 1 1  -10  -29    2 o   26.015   3.8840   26.344   6.7278   25.686   3.8832 0.6578197 7.768052 
1 1 1  -10  -29    3 o   14.556   4.2124   16.703   6.6239   12.409   5.2057 4.293896 8.424705 
1 1 1  -10  -29    4 o   18.337   4.3360   15.890   6.6169   20.785   5.6055 -4.894505 8.672071 
1 1 1  -10  -29    5 o   22.595   4.5715   25.802   7.2931   19.389   5.5141 6.412352 9.143024 
1 1 1  -10  -29    6 f   19.499   3.8061   19.810   5.3201   19.188   5.4445 0.6218967 7.612285 
1 1 1  -10  -28    1 o   12.174   3.7486   13.238   5.9064   11.110   4.6178 2.127407 7.497270 
1 1 1  -10  -28    2 o   15.856   4.5351   14.195   6.1410   17.517   6.6751 -3.322660 9.070214 
1 1 1  -10  -28    3 o   34.441   3.3246   34.285   5.5255   34.596   3.6986 -0.3114853 6.649169 
1 1 1  -10  -28    4 o   29.466   4.0554   27.467   7.0430   31.466   4.0227 -3.999643 8.110873 
1 1 1  -10  -28    5 o   26.631   4.1917   26.073   7.2359   27.188   4.2337 -1.115379 8.383458 
1 1 1  -10  -28    6 o   23.371   4.4962   25.174   7.2018   21.567   5.3850 3.606842 8.992480 
1 1 1  -10  -28    7 o   26.131   4.2282   24.652   7.3355   27.609   4.2073 -2.956371 8.456433 
1 1 1  -10  -28    8 o   28.592   4.2897   24.072   7.6537   33.113   3.8764 -9.040966 8.579400 
1 1 1  -10  -27    1 o   13.123   3.7641   14.487   5.9172   11.759   4.6541 2.728209 7.528213 
1 1 1  -10  -27    2 o   29.651   3.1752   27.581   5.3955   31.720   3.3490 -4.138357 6.350406 
1 1 1  -10  -27    3 o   20.072   3.9232   16.304   6.2768   23.839   4.7084 -7.535212 7.846488 
1 1 1  -10  -27    4 o   12.766   3.9331   14.611   6.3639   10.922   4.6237 3.688385 7.866286 
1 1 1  -10  -27    5 o   22.615   4.3909   23.533   7.0616   21.697   5.2206 1.835978 8.781818 
1 1 1  -10  -27    6 o   16.140   4.2815   16.328   6.7521   15.952   5.2661 0.3759499 8.562915 
1 1 1  -10  -27    7 o   23.141   4.1797   22.500   7.1579   23.782   4.3177 -1.281590 8.359324 
1 1 1  -10  -27    8 o   38.494   3.2277   45.798   5.3036   31.190   3.6804 14.60824 6.455454 
1 1 1  -10  -27    9 o   27.464   4.6001   25.147   7.2480   29.781   5.6665 -4.634239 9.200137 
1 1 1  -10  -27   10 o   11.885   3.8229   12.819   5.9478   10.950   4.8043 1.869559 7.645749 
1 1 1  -10  -26    1 o   25.858   3.6387   21.175   6.1229   30.541   3.9331 -9.365337 7.277323 
1 1 1  -10  -26    2 o   26.962   2.7254   26.368   4.0468   27.555   3.6518 -1.186684 5.450859 
1 1 1  -10  -26    3 o   41.137   2.4700   41.581   4.0395   40.694   2.8435 0.8863029 4.939994 
1 1 1  -10  -26    4 o   34.438   2.2432   33.389   3.4770   35.487   2.8351 -2.098457 4.486311 
1 1 1  -10  -26    5 o   37.667   2.8661   35.720   4.8903   39.613   2.9906 -3.893250 5.732295 
1 1 1  -10  -26    6 o   20.700   3.8586   16.332   6.2496   25.069   4.5275 -8.736662 7.717225 
1 1 1  -10  -26    7 o   11.855   3.6504   12.826   5.6492   10.884   4.6246 1.941538 7.300720 
1 1 1  -10  -26    8 o   16.574   4.0610   17.397   6.3381   15.750   5.0789 1.646160 8.122033 
1 1 1  -10  -26    9 o   30.982   2.8525   32.793   4.6524   29.170   3.3017 3.623260 5.704926 
1 1 1  -10  -26   10 f   31.591   3.8797   31.603   6.6241   31.578   4.0409 0.2449608E-01 7.759398 
1 1 1  -10  -26   11 o   19.379   4.2103   18.361   7.1368   20.397   4.4691 -2.035906 8.420573 
1 1 1  -10  -26   12 o   12.815   4.0920   13.159   6.0668   12.472   5.4929 0.6868372 8.183983 
1 1 1  -10  -25    1 o   73.447   2.6653   76.276   4.3582   70.617   3.0693 5.658699 5.330501 
1 1 1  -10  -25    2 o   44.405   2.3527   44.772   3.9243   44.038   2.5963 0.7334938 4.705425 
1 1 1  -10  -25    3 o   41.158   2.4440   43.256   3.9816   39.061   2.8353 4.195229 4.887934 
1 1 1  -10  -25    4 o   49.909   2.3913   49.991   4.0416   49.827   2.5572 0.1637077 4.782655 
1 1 1  -10  -25    5 o   22.556   3.6683   22.205   6.2891   22.907   3.7780 -0.7023430 7.336671 
1 1 1  -10  -25    6 f   11.970   3.6201   12.777   5.6070   11.164   4.5807 1.612817 7.240254 
1 1 1  -10  -25    7 o   26.194   3.2500   26.141   5.6666   26.246   3.1845 -0.1044083 6.500097 
1 1 1  -10  -25    8 o   15.744   3.9016   16.663   6.2116   14.824   4.7228 1.838868 7.803161 
1 1 1  -10  -25    9 o   9.9382   3.1367   10.851   4.7518   9.0257   4.0960 1.825088 6.273481 
1 1 1  -10  -25   10 o   10.489   3.2719   9.2818   4.4444   11.696   4.8029 -2.414175 6.543728 
1 1 1  -10  -25   11 o   13.654   3.7315   13.871   5.5772   13.437   4.9591 0.4337530 7.463071 
1 1 1  -10  -25   12 o   14.038   3.6227   12.457   5.3356   15.618   4.9016 -3.160468 7.245317 
1 1 1  -10  -25   13 o   16.195   5.0648   16.219   6.7738   16.171   7.5316 0.4740143E-01 10.12962 
1 1 1  -10  -24    1 o   12.772   3.6455   13.793   5.6423   11.751   4.6178 2.041687 7.291081 
1 1 1  -10  -24    2 o   41.348   2.3411   39.968   3.9073   42.729   2.5799 -2.761486 4.682186 
1 1 1  -10  -24    3 o   75.001   2.1264   73.172   3.3627   76.831   2.6034 -3.659096 4.252705 
1 1 1  -10  -24    4 o   22.244   3.5255   25.523   5.6266   18.966   4.2494 6.556608 7.051013 
1 1 1  -10  -24    5 o   60.971   1.9555   59.992   3.0044   61.950   2.5040 -1.957863 3.911088 
1 1 1  -10  -24    6 o   56.680   2.4064   63.684   3.8828   49.677   2.8436 14.00687 4.812707 
1 1 1  -10  -24    7 o   28.465   2.4190   29.009   3.6463   27.921   3.1798 1.087988 4.838012 
1 1 1  -10  -24    8 o   23.592   3.1859   25.344   5.2727   21.841   3.5776 3.502542 6.371884 
1 1 1  -10  -24    9 o   17.009   3.6021   15.364   5.6089   18.655   4.5210 -3.290515 7.204168 
1 1 1  -10  -24   10 o   29.411   2.5663   28.630   4.1901   30.192   2.9641 -1.562166 5.132546 
1 1 1  -10  -24   11 o   20.707   3.5476   21.464   5.4457   19.950   4.5483 1.513788 7.095246 
1 1 1  -10  -24   12 o   24.514   4.3810   23.445   5.2826   25.583   6.9905 -2.137892 8.761952 
1 1 1  -10  -24   13 o   13.524   4.1618   11.135   4.9922   15.912   6.6604 -4.776499 8.323667 
1 1 1  -10  -24   14 o   10.744   3.6303   9.5953   4.5297   11.892   5.6742 -2.296637 7.260551 
1 1 1  -10  -24   15 o   14.637   4.1567   16.226   5.7620   13.048   5.9926 3.177422 8.313392 
1 1 1  -10  -23    1 o   33.928   2.7077   32.764   4.2077   35.092   3.4090 -2.328484 5.415399 
1 1 1  -10  -23    2 o   30.645   2.6136   30.722   4.4350   30.568   2.7665 0.1535683 5.227123 
1 1 1  -10  -23    3 o   52.934   1.8259   51.334   2.9533   54.534   2.1481 -3.200428 3.651859 
1 1 1  -10  -23    4 o   62.706   2.4936   61.722   4.3113   63.690   2.5071 -1.968140 4.987294 
1 1 1  -10  -23    5 o   83.790   2.8517   87.973   4.8646   79.607   2.9772 8.365524 5.703333 
1 1 1  -10  -23    6 o   29.865   2.1721   29.705   3.3305   30.026   2.7891 -0.3210220 4.344129 
1 1 1  -10  -23    7 o   11.529   3.4356   11.725   5.2497   11.333   4.4332 0.3920612 6.871104 
1 1 1  -10  -23    8 o   33.469   2.0988   33.687   3.2612   33.250   2.6428 0.4375572 4.197568 
1 1 1  -10  -23    9 o   13.228   3.5527   14.358   5.4614   12.099   4.5452 2.259624 7.105345 
1 1 1  -10  -23   10 o   34.691   2.2435   35.843   3.6087   33.540   2.6664 2.303253 4.486930 
1 1 1  -10  -23   11 o   16.430   4.1098   18.145   5.5559   14.715   6.0576 3.430146 8.219664 
1 1 1  -10  -23   12 o   33.464   3.9050   39.773   3.3554   27.155   7.0525 12.61867 7.810067 
1 1 1  -10  -23   13 o   14.373   4.0354   15.033   5.5587   13.712   5.8514 1.320896 8.070862 
1 1 1  -10  -23   14 o   14.700   5.5472   14.700   5.5472  ?   ?       ?      ? 
1 1 1  -10  -23   15 o   22.735   4.3226   26.121   4.8320   19.348   7.1688 6.773441 8.645201 
1 1 1  -10  -23   16 o   15.079   4.5776   14.957   5.6673   15.201   7.1902 -0.2435083 9.155147 
1 1 1  -10  -22    1 o   41.224   2.2033   40.790   3.6703   41.659   2.4385 -0.8691292 4.406504 
1 1 1  -10  -22    2 o   40.658   2.2845   39.989   3.8739   41.326   2.4224 -1.337685 4.568901 
1 1 1  -10  -22    3 o   55.803   2.4307   54.769   4.2677   56.838   2.3282 -2.069035 4.861486 
1 1 1  -10  -22    4 o   53.545   2.2930   52.951   4.1106   54.139   2.0334 -1.187698 4.586008 
1 1 1  -10  -22    5 o   27.892   2.6921   30.673   4.6222   25.111   2.7614 5.561787 5.384227 
1 1 1  -10  -22    6 o   92.013   2.9717   92.786   5.1457   91.241   2.9742 1.545647 5.943377 
1 1 1  -10  -22    7 o   38.002   1.7743   39.359   2.6228   36.645   2.3904 2.713531 3.548666 
1 1 1  -10  -22    8 f   26.320   2.8642   24.465   4.5686   28.175   3.4558 -3.709839 5.728437 
1 1 1  -10  -22    9 o   50.371   2.0828   50.312   3.4199   50.429   2.3784 -0.1164932 4.165611 
1 1 1  -10  -22   10 o   53.457   2.6466   53.649   3.3535   53.265   4.0954 0.3840942 5.293231 
1 1 1  -10  -22   11 o   60.649   2.6901   64.369   3.2353   56.928   4.2988 7.441566 5.380202 
1 1 1  -10  -22   12 o   26.202   4.0275   24.582   4.6860   27.822   6.5515 -3.240355 8.054899 
1 1 1  -10  -22   13 o   26.098   3.8349   27.391   4.2415   24.806   6.3903 2.585835 7.669830 
1 1 1  -10  -22   14 o   17.298   4.2972   13.568   5.4117   21.028   6.6766 -7.459678 8.594379 
1 1 1  -10  -22   15 o   38.792   2.9823   35.481   3.7915   42.104   4.6044 -6.622803 5.964549 
1 1 1  -10  -22   16 o   21.272   4.3856   20.039   5.5611   22.505   6.7831 -2.466084 8.771297 
1 1 1  -10  -22   17 o   17.978   5.0247   18.669   6.4510   17.286   7.7057 1.382177 10.04949 
1 1 1  -10  -21    1 o   64.150   2.3914   66.278   4.1909   62.022   2.3047 4.255486 4.782840 
1 1 1  -10  -21    2 o   66.377   2.4221   65.751   4.1849   67.004   2.4397 -1.252922 4.844136 
1 1 1  -10  -21    3 o   76.048   2.8772   75.125   5.0811   76.972   2.7011 -1.847168 5.754450 
1 1 1  -10  -21    4 o   19.088   2.9694   17.181   4.5491   20.995   3.8178 -3.813938 5.938856 
1 1 1  -10  -21    5 o   72.998   2.8204   74.851   5.0612   71.144   2.4906 3.706863 5.640833 
1 1 1  -10  -21    6 o   14.761   3.6299   15.205   5.8878   14.318   4.2472 0.8874369 7.259852 
1 1 1  -10  -21    7 o   71.993   2.3562   76.067   3.9097   67.920   2.6306 8.147072 4.712305 
1 1 1  -10  -21    8 o   62.785   2.2059   60.984   3.7330   64.585   2.3512 -3.600487 4.411709 
1 1 1  -10  -21    9 o   37.524   2.0920   36.789   3.5336   38.259   2.2406 -1.470005 4.184095 
1 1 1  -10  -21   10 o   16.321   3.9978   17.903   5.2187   14.739   6.0576 3.163411 7.995600 
1 1 1  -10  -21   11 o   36.927   2.8859   38.982   3.2376   34.872   4.7784 4.110523 5.771896 
1 1 1  -10  -21   12 o   40.134   2.7121   41.933   3.2226   38.335   4.3631 3.597557 5.424136 
1 1 1  -10  -21   13 o   30.599   3.3244   31.630   3.6702   29.568   5.5440 2.062330 6.648810 
1 1 1  -10  -21   14 o   39.283   2.8200   37.192   3.5987   41.374   4.3428 -4.181953 5.640090 
1 1 1  -10  -21   15 o   11.318   3.6422   11.444   4.9938   11.191   5.3031 0.2521400 7.284317 
1 1 1  -10  -21   16 o   28.050   3.7583   31.219   3.9446   24.881   6.3984 6.337870 7.516590 
1 1 1  -10  -21   17 o   32.849   4.0222   41.844   3.5360   23.854   7.2255 17.98998 8.044348 
1 1 1  -10  -21   18 o   14.225   4.2375   15.315   6.1671   13.134   5.8131 2.180742 8.474928 
1 1 1  -10  -21   19 o   20.164   5.0826   21.447   7.4701   18.880   6.8943 2.567057 10.16528 
1 1 1  -10  -20    1 o  103.996   3.3591  105.891   5.8210  102.102   3.3543 3.789734 6.718249 
1 1 1  -10  -20    2 o   49.833   2.1517   50.515   3.8416   49.150   1.9394 1.364422 4.303430 
1 1 1  -10  -20    3 o   74.006   2.0568   71.585   3.1062   76.428   2.6969 -4.843704 4.113546 
1 1 1  -10  -20    4 o   83.002   2.0850   81.553   3.2357   84.451   2.6303 -2.898468 4.169921 
1 1 1  -10  -20    5 o   93.095   3.3611   93.308   6.0450   92.883   2.9405 0.4247971 6.722218 
1 1 1  -10  -20    6 o   40.382   2.3812   40.195   4.2884   40.568   2.0713 -0.3733292 4.762405 
1 1 1  -10  -20    7 o   73.580   2.5460   72.602   4.4336   74.558   2.5043 -1.955246 5.092010 
1 1 1  -10  -20    8 o   78.004   2.5575   78.156   4.4184   77.853   2.5770 0.3027573 5.114982 
1 1 1  -10  -20    9 o   9.5447   2.9430   9.8058   4.4651   9.2836   3.8351 0.5221491 5.886016 
1 1 1  -10  -20   10 o   14.667   3.9420   11.160   4.7615   18.174   6.2836 -7.013729 7.883916 
1 1 1  -10  -20   11 o   14.932   4.0522   13.720   5.1612   16.145   6.2485 -2.425693 8.104432 
1 1 1  -10  -20   12 o   35.849   2.9573   36.931   3.3605   34.767   4.8672 2.163242 5.914641 
1 1 1  -10  -20   13 o   29.382   3.2380   29.795   3.7364   28.969   5.2895 0.8256550 6.476085 
1 1 1  -10  -20   14 o   27.332   3.4439   25.543   4.2336   29.121   5.4331 -3.577785 6.887876 
1 1 1  -10  -20   15 o   27.904   3.7694   28.616   3.9504   27.192   6.4208 1.423710 7.538728 
1 1 1  -10  -20   16 o   27.121   3.7509   31.014   3.7236   23.228   6.5125 7.786325 7.501887 
1 1 1  -10  -20   17 o   13.999   4.0944   11.478   5.0057   16.520   6.4807 -5.041651 8.188753 
1 1 1  -10  -20   18 o   27.295   3.9554   30.114   4.0754   24.476   6.7802 5.637905 7.910789 
1 1 1  -10  -20   19 o   21.734   4.7149   27.016   6.7164   16.452   6.6188 10.56334 9.429722 
1 1 1  -10  -20   20 o   20.093   5.6010   18.044   7.0158   22.143   8.7328 -4.099134 11.20195 
1 1 1  -10  -19    1 o   68.269   2.4134   66.641   4.1717   69.897   2.4279 -3.255539 4.826838 
1 1 1  -10  -19    2 o   15.161   3.4037   14.525   5.5586   15.796   3.9297 -1.271469 6.807391 
1 1 1  -10  -19    3 o   52.974   2.2159   53.172   3.7697   52.776   2.3304 0.3953056 4.431838 
1 1 1  -10  -19    4 o   67.010   2.1110   64.790   3.0916   69.230   2.8754 -4.439598 4.222073 
1 1 1  -10  -19    5 o   99.318   3.5003   99.880   6.2905   98.756   3.0719 1.124084 7.000510 
1 1 1  -10  -19    6 o  110.324   3.6364  111.213   6.3924  109.435   3.4685 1.777802 7.272737 
1 1 1  -10  -19    7 o   18.762   3.0830   19.761   5.1784   17.763   3.3471 1.998667 6.165900 
1 1 1  -10  -19    8 o   64.758   2.0936   65.498   3.5080   64.017   2.2862 1.481354 4.187180 
1 1 1  -10  -19    9 o   57.938   2.8066   57.092   3.4308   58.784   4.4426 -1.692604 5.613150 
1 1 1  -10  -19   10 o   17.721   3.4942   19.503   4.8939   15.939   4.9886 3.563685 6.988327 
1 1 1  -10  -19   11 o   30.430   2.9069   27.803   3.7216   33.057   4.4665 -5.254040 5.813786 
1 1 1  -10  -19   12 o   29.984   2.9098   29.865   3.4677   30.102   4.6737 -0.2369900 5.819685 
1 1 1  -10  -19   13 o   45.605   2.4510   44.986   3.2943   46.225   3.6301 -1.238735 4.902067 
1 1 1  -10  -19   14 o   15.322   3.9731   15.663   5.2927   14.982   5.9270 0.6809931 7.946187 
1 1 1  -10  -19   15 o   15.215   3.8887   16.385   5.3068   14.045   5.6856 2.340311 7.777464 
1 1 1  -10  -19   16 o   22.421   3.8264   23.920   4.5799   20.923   6.1311 2.996445 7.652861 
1 1 1  -10  -19   17 o   11.282   3.6702   10.095   4.6778   12.468   5.6568 -2.373388 7.340442 
1 1 1  -10  -19   18 o   27.542   3.7694   26.667   4.7955   28.418   5.8168 -1.751392 7.538729 
1 1 1  -10  -19   19 o   24.360   4.3798   32.884   6.0076   15.837   6.3749 17.04725 8.759575 
1 1 1  -10  -19   20 o   16.564   4.6795   16.810   6.6447   16.318   6.5909 0.4923096 9.359002 
1 1 1  -10  -19   21 o   17.113   4.8277   17.174   6.7335   17.052   6.9200 0.1216927 9.655388 
1 1 1  -10  -18    1 o  104.881   3.2830  107.459   5.5572  102.303   3.4970 5.155907 6.565925 
1 1 1  -10  -18    2 o  108.910   3.5447  107.225   6.2918  110.595   3.2668 -3.370224 7.089321 
1 1 1  -10  -18    3 o   37.927   2.1282   39.778   3.6108   36.076   2.2537 3.701870 4.256396 
1 1 1  -10  -18    4 o   59.857   2.3638   59.509   4.1353   60.206   2.2911 -0.6968269 4.727524 
1 1 1  -10  -18    5 o   90.619   3.0944   91.613   5.4947   89.626   2.8477 1.986755 6.188788 
1 1 1  -10  -18    6 o   70.379   2.3312   74.173   3.9736   66.586   2.4389 7.586365 4.662367 
1 1 1  -10  -18    7 o   37.518   2.0649   38.600   3.3835   36.435   2.3679 2.164619 4.129751 
1 1 1  -10  -18    8 o   87.403   2.8096   89.143   4.8590   85.662   2.8225 3.481148 5.619250 
1 1 1  -10  -18    9 o   16.130   4.0655   12.769   5.0977   19.491   6.3345 -6.722290 8.130927 
1 1 1  -10  -18   10 o   34.718   2.8295   36.311   3.3290   33.126   4.5764 3.184925 5.659071 
1 1 1  -10  -18   11 o   13.838   3.5423   12.913   4.9615   14.763   5.0573 -1.849509 7.084674 
1 1 1  -10  -18   12 o   20.817   3.1893   20.064   4.6648   21.570   4.3505 -1.506519 6.378669 
1 1 1  -10  -18   13 f   17.951   3.9551   16.482   5.1094   19.421   6.0386 -2.938923 7.910172 
1 1 1  -10  -18   14 o   32.672   2.6831   29.893   3.5029   35.450   4.0651 -5.557156 5.366169 
1 1 1  -10  -18   15 o   31.703   3.0757   36.929   3.5078   26.477   5.0532 10.45115 6.151387 
1 1 1  -10  -18   16 o   19.298   3.9944   18.694   5.3696   19.902   5.9152 -1.208334 7.988880 
1 1 1  -10  -18   17 o   15.026   4.0840   13.725   5.3648   16.328   6.1592 -2.603241 8.168071 
1 1 1  -10  -18   18 o   42.922   3.2854   52.045   3.4855   33.800   5.5702 18.24478 6.570799 
1 1 1  -10  -18   19 o   51.598   2.8835   51.360   3.6254   51.835   4.4850 -0.4747620 5.767007 
1 1 1  -10  -18   20 o   14.248   4.2630   12.894   5.8368   15.602   6.2148 -2.707449 8.525959 
1 1 1  -10  -18   21 o   17.741   4.9919   17.774   6.7579   17.709   7.3490 0.6459427E-01 9.983808 
1 1 1  -10  -18   22 o   22.456   4.9364   26.750   6.6829   18.162   7.2671 8.588213 9.872783 
1 1 1  -10  -17    1 o  102.593   3.0055  105.909   5.3500   99.278   2.7403 6.630798 6.010976 
1 1 1  -10  -17    2 o   84.632   2.7762   83.485   4.9831   85.778   2.4492 -2.292946 5.552439 
1 1 1  -10  -17    3 o   56.649   2.0978   54.916   3.6439   58.382   2.0796 -3.465958 4.195559 
1 1 1  -10  -17    4 o   38.447   1.9693   39.730   3.4022   37.164   1.9843 2.565212 3.938604 
1 1 1  -10  -17    5 o   34.410   2.2009   35.204   3.9110   33.616   2.0200 1.587597 4.401862 
1 1 1  -10  -17    6 o   34.216   2.1188   35.787   3.7032   32.645   2.0602 3.141953 4.237645 
1 1 1  -10  -17    7 o   63.067   2.2077   63.748   3.8481   62.386   2.1651 1.362358 4.415400 
1 1 1  -10  -17    8 o  114.490   3.2883  115.581   5.5497  113.399   3.5286 2.182152 6.576543 
1 1 1  -10  -17    9 o   59.149   2.6934   58.935   3.2409   59.364   4.3029 -0.4290390 5.386828 
1 1 1  -10  -17   10 o   53.667   2.4678   52.424   3.3967   54.909   3.5810 -2.484695 4.935685 
1 1 1  -10  -17   11 o   56.435   2.6429   56.838   3.4002   56.032   4.0471 0.8064575 5.285881 
1 1 1  -10  -17   12 o   97.557   3.4694   97.531   4.8989   97.584   4.9140 -0.5374908E-01 6.938805 
1 1 1  -10  -17   13 o   17.986   3.8551   15.529   5.0273   20.443   5.8458 -4.914459 7.710251 
1 1 1  -10  -17   14 f   14.972   3.9676   12.961   5.3296   16.984   5.8789 -4.023715 7.935151 
1 1 1  -10  -17   15 o   29.434   3.0553   30.810   3.4855   28.059   5.0189 2.751064 6.110506 
1 1 1  -10  -17   16 o   17.953   4.2161   15.227   5.7785   20.679   6.1410 -5.451446 8.432284 
1 1 1  -10  -17   17 o   46.266   2.7345   51.120   3.4224   41.412   4.2659 9.707951 5.469072 
1 1 1  -10  -17   18 o   33.588   3.2912   38.253   3.4171   28.924   5.6259 9.328487 6.582382 
1 1 1  -10  -17   19 o   12.604   3.8386   12.327   5.1771   12.880   5.6689 -0.5531187 7.677157 
1 1 1  -10  -17   20 o   33.456   4.0494   32.333   5.2357   34.580   6.1788 -2.247307 8.098768 
1 1 1  -10  -17   21 o   14.444   4.3987   13.402   5.8623   15.485   6.5596 -2.083492 8.797444 
1 1 1  -10  -17   22 o   22.914   5.6939   22.812   6.2412   23.016   9.5251 -0.2043743 11.38774 
1 1 1  -10  -17   23 o   14.943   4.5510   12.131   5.4950   17.755   7.2562 -5.623514 9.102056 
1 1 1  -10  -16    1 o  125.418   4.1718  125.117   7.2602  125.719   4.1114 -0.6025467 8.343538 
1 1 1  -10  -16    2 o   73.582   2.4715   73.748   4.3364   73.416   2.3725 0.3322296 4.942960 
1 1 1  -10  -16    3 o   37.161   1.8554   36.594   3.1754   37.729   1.9201 -1.134846 3.710825 
1 1 1  -10  -16    4 f  121.421   4.1484  119.925   7.4307  122.917   3.6908 -2.991379 8.296826 
1 1 1  -10  -16    5 o   92.001   3.1472   95.027   5.5572   88.975   2.9559 6.052368 6.294479 
1 1 1  -10  -16    6 o   78.986   2.4599   84.370   4.2851   73.602   2.4173 10.76817 4.919859 
1 1 1  -10  -16    7 o   95.935   2.9072   94.984   5.0648   96.887   2.8558 -1.902946 5.814463 
1 1 1  -10  -16    8 o   98.258   3.6560   96.166   5.2745  100.351   5.0639 -4.184982 7.311929 
1 1 1  -10  -16    9 o   67.888   2.6190   68.559   3.5338   67.218   3.8663 1.341316 5.237955 
1 1 1  -10  -16   10 o   87.650   3.1881   87.437   4.3636   87.864   4.6493 -0.4269409 6.376282 
1 1 1  -10  -16   11 o   17.105   3.3817   19.388   4.6610   14.821   4.9009 4.566849 6.763431 
1 1 1  -10  -16   12 o   17.356   3.7158   19.699   4.7334   15.012   5.7292 4.686523 7.431618 
1 1 1  -10  -16   13 o   67.655   2.8073   69.623   3.8038   65.686   4.1298 3.937248 5.614670 
1 1 1  -10  -16   14 o   29.239   2.5997   30.930   3.3344   27.547   3.9894 3.382927 5.199348 
1 1 1  -10  -16   15 o   28.340   3.1119   30.399   3.5288   26.281   5.1267 4.118143 6.223807 
1 1 1  -10  -16   16 o   11.180   3.4626   10.434   4.6202   11.926   5.1587 -1.492190 6.925225 
1 1 1  -10  -16   17 o   29.879   3.0135   32.431   3.9764   27.328   4.5290 5.103252 6.026963 
1 1 1  -10  -16   18 o   12.372   3.5983   14.122   5.2659   10.623   4.9053 3.498446 7.196632 
1 1 1  -10  -16   19 o   38.351   3.7518   57.394   3.3956   19.309   6.6913 38.08552 7.503534 
1 1 1  -10  -16   20 o   57.912   3.0858   55.533   3.5964   60.292   5.0154 -4.758774 6.171588 
1 1 1  -10  -16   21 o   26.050   4.4884   23.015   6.2077   29.084   6.4844 -6.069582 8.976824 
1 1 1  -10  -16   22 o   16.456   4.5660   16.733   6.2055   16.178   6.6997 0.5542278 9.132019 
1 1 1  -10  -16   23 o   17.722   4.5237   17.922   6.4198   17.521   6.3750 0.4005432 9.047349 
1 1 1  -10  -15    1 o  201.234   6.4825  ?   ?   201.234   6.4825      ?      ? 
1 1 1  -10  -15    2 o  124.021   3.3193  127.206   5.5019  120.837   3.7150 6.369331 6.638647 
1 1 1  -10  -15    3 f  107.818   2.9227  106.975   5.0215  108.662   2.9924 -1.687119 5.845488 
1 1 1  -10  -15    4 o   36.495   1.5301   36.982   2.4397   36.008   1.8475 0.9735184 3.060275 
1 1 1  -10  -15    5 o   49.031   1.4995   49.658   2.4321   48.404   1.7547 1.254585 2.999052 
1 1 1  -10  -15    6 o   10.590   2.6578   12.927   4.1985   8.2517   3.2602 4.675782 5.315684 
1 1 1  -10  -15    7 o   94.470   2.4194   95.499   4.0182   93.441   2.6959 2.057968 4.838809 
1 1 1  -10  -15    8 o   16.676   3.3222   18.264   4.0551   15.088   5.2634 3.175947 6.644330 
1 1 1  -10  -15    9 o   35.614   2.4149   35.147   3.2304   36.081   3.5904 -0.9341888 4.829751 
1 1 1  -10  -15   10 o   81.208   3.0952   81.983   3.8928   80.433   4.8132 1.550613 6.190332 
1 1 1  -10  -15   11 o   44.801   2.2600   43.884   3.1439   45.717   3.2474 -1.832233 4.519967 
1 1 1  -10  -15   12 o   56.746   2.4113   54.949   3.5167   58.543   3.2999 -3.594322 4.822559 
1 1 1  -10  -15   13 o   56.110   2.4788   56.483   3.3943   55.738   3.6133 0.7450447 4.957514 
1 1 1  -10  -15   14 o   62.858   2.9359   66.032   3.9294   59.683   4.3632 6.349140 5.871786 
1 1 1  -10  -15   15 o   48.703   2.4326   49.404   3.3425   48.003   3.5353 1.400566 4.865211 
1 1 1  -10  -15   16 o   38.156   2.2869   36.698   3.1676   39.614   3.2993 -2.915936 4.573725 
1 1 1  -10  -15   17 o   44.224   2.8263   47.363   3.7159   41.085   4.2596 6.278748 5.652629 
1 1 1  -10  -15   18 o   21.665   3.7532   21.049   4.9858   22.281   5.6115 -1.231575 7.506454 
1 1 1  -10  -15   19 o   40.666   2.6502   38.024   3.4161   43.308   4.0526 -5.283413 5.300307 
1 1 1  -10  -15   20 o   38.865   2.8217   36.198   3.4191   41.533   4.4896 -5.334419 5.643312 
1 1 1  -10  -15   21 o   31.659   4.0842   41.905   4.1126   21.413   7.0576 20.49160 8.168463 
1 1 1  -10  -15   22 o   17.510   4.2315   16.455   6.1216   18.565   5.8438 -2.109453 8.463097 
1 1 1  -10  -15   23 o   26.474   4.4837   31.361   6.1623   21.586   6.5146 9.775007 8.967356 
1 1 1  -10  -15   24 o   16.862   4.4869   17.325   6.3773   16.400   6.3135 0.9246483 8.973821 
1 1 1  -10  -14    1 o   57.541   2.1139  ?   ?    57.541   2.1139      ?      ? 
1 1 1  -10  -14    2 o  103.336   3.0074  101.974   4.9617  104.697   3.3998 -2.722778 6.014787 
1 1 1  -10  -14    3 o  161.268   4.1635  170.439   6.5802  152.096   5.1028 18.34348 8.326927 
1 1 1  -10  -14    4 o   42.228   1.5380   43.640   2.5925   40.816   1.6554 2.824799 3.075961 
1 1 1  -10  -14    5 o   30.284   1.4505   32.149   2.2259   28.419   1.8605 3.729179 2.900986 
1 1 1  -10  -14    6 f   35.588   1.5501   33.560   2.6673   37.615   1.5801 -4.055298 3.100220 
1 1 1  -10  -14    7 f   82.509   2.1849   81.754   3.6076   83.265   2.4657 -1.511269 4.369730 
1 1 1  -10  -14    8 o  111.657   3.5962  112.694   4.5592  110.620   5.5628 2.074203 7.192488 
1 1 1  -10  -14    9 o   82.032   2.8306   84.322   3.5000   79.742   4.4496 4.579178 5.661124 
1 1 1  -10  -14   10 o   10.400   3.0977   9.8838   4.0325   10.915   4.7033 -1.031498 6.195369 
1 1 1  -10  -14   11 o  123.853   3.8069  123.954   5.6709  123.751   5.0803 0.2025299 7.613708 
1 1 1  -10  -14   12 o  102.547   3.4052  100.703   4.9189  104.390   4.7101 -3.686905 6.810313 
1 1 1  -10  -14   13 o   55.313   2.4784   55.283   3.4418   55.343   3.5670 -0.5966568E-01 4.956818 
1 1 1  -10  -14   14 o   77.104   3.1338   76.160   4.4778   78.049   4.3853 -1.889442 6.267523 
1 1 1  -10  -14   15 o   10.461   3.2229   10.882   4.6106   10.039   4.5045 0.8429737 6.445793 
1 1 1  -10  -14   16 f   60.334   2.5572   59.457   3.2460   61.212   3.9522 -1.754551 5.114318 
1 1 1  -10  -14   17 o   41.568   2.5478   38.087   3.7287   45.050   3.4730 -6.963367 5.095602 
1 1 1  -10  -14   18 o   48.530   2.2512   47.394   3.0746   49.666   3.2891 -2.272633 4.502317 
1 1 1  -10  -14   19 o   17.514   4.0251   17.493   5.1587   17.534   6.1802 -0.4072571E-01 8.050301 
1 1 1  -10  -14   20 o   18.217   3.9953   19.710   5.1730   16.724   6.0900 2.986609 7.990549 
1 1 1  -10  -14   21 o   18.144   3.7650   14.115   5.2190   22.173   5.4281 -8.057909 7.530090 
1 1 1  -10  -14   22 f   27.075   3.7176   28.036   5.1814   26.115   5.3325 1.921099 7.435241 
1 1 1  -10  -14   23 f   18.968   4.2745   15.057   6.0398   22.879   6.0504 -7.821567 8.549030 
1 1 1  -10  -14   24 o   32.336   3.9981   37.268   4.9993   27.404   6.2406 9.863607 7.996139 
1 1 1  -10  -14   25 o   28.386   6.2254   28.386   6.2254  ?   ?       ?      ? 
1 1 1  -10  -13    1 o  185.727   5.2154  ?   ?   185.727   5.2154      ?      ? 
1 1 1  -10  -13    2 f   23.647   2.0892  ?   ?    23.647   2.0892      ?      ? 
1 1 1  -10  -13    3 o   41.158   1.4081   41.558   2.2452   40.759   1.6999 0.7993393 2.816157 
1 1 1  -10  -13    4 o   64.145   1.7407   65.624   2.7814   62.666   2.0939 2.958061 3.481455 
1 1 1  -10  -13    5 f  165.963   4.1589  173.119   6.6966  158.807   4.9337 14.31168 8.317846 
1 1 1  -10  -13    6 o   71.574   1.8580   72.880   3.0839   70.268   2.0734 2.611465 3.716079 
1 1 1  -10  -13    7 o   82.381   2.3290   81.082   3.7720   83.680   2.7328 -2.598511 4.657962 
1 1 1  -10  -13    8 o   72.431   2.3501   71.533   3.2828   73.328   3.3637 -1.795067 4.700156 
1 1 1  -10  -13    9 o  101.191   3.1856  100.227   4.4864  102.155   4.5237 -1.927887 6.371155 
1 1 1  -10  -13   10 o   49.429   1.7382   46.677   2.3679   52.182   2.5452 -5.505295 3.476385 
1 1 1  -10  -13   11 o   68.815   2.3861   70.308   3.0955   67.323   3.6320 2.985573 4.772135 
1 1 1  -10  -13   12 o   73.381   2.6086   74.301   3.3675   72.461   3.9850 1.840012 5.217301 
1 1 1  -10  -13   13 o   98.693   3.2320   99.046   4.0479   98.340   5.0396 0.7058640 6.463964 
1 1 1  -10  -13   14 o   91.267   3.7591  108.410   5.6880   74.125   4.9164 34.28570 7.518273 
1 1 1  -10  -13   15 o   41.308   2.4492   41.680   3.3694   40.935   3.5556 0.7459259 4.898446 
1 1 1  -10  -13   16 o   60.261   2.5173   57.936   3.4441   62.586   3.6722 -4.649677 5.034575 
1 1 1  -10  -13   17 o   64.499   2.6608   61.185   3.5048   67.812   4.0044 -6.626831 5.321537 
1 1 1  -10  -13   18 o   39.191   2.7854   45.112   3.1910   33.270   4.5662 11.84172 5.570737 
1 1 1  -10  -13   19 o   34.203   2.6365   30.945   3.4240   37.461   4.0100 -6.516129 5.272903 
1 1 1  -10  -13   20 o   11.697   3.4699   11.567   4.8130   11.827   4.9997 -0.2605190 6.939878 
1 1 1  -10  -13   21 o   22.008   3.3539   26.314   3.8928   17.701   5.4626 8.613110 6.707778 
1 1 1  -10  -13   22 o   19.350   4.3966   22.196   6.7275   16.503   5.6622 5.693098 8.793180 
1 1 1  -10  -13   23 o   19.040   4.3244   18.533   6.2748   19.547   5.9521 -1.014444 8.648775 
1 1 1  -10  -13   24 o   19.261   4.4795   20.104   6.4753   18.418   6.1915 1.686111 8.959045 
1 1 1  -10  -13   25 o   25.372   4.5223   28.575   6.2224   22.169   6.5640 6.406101 9.044552 
1 1 1  -10  -13   26 o   20.858   4.7598   24.303   6.8888   17.413   6.5702 6.890137 9.519637 
1 1 1  -10  -12    1 o   95.850   2.1505   99.169   3.4123   92.531   2.6182 6.637413 4.301027 
1 1 1  -10  -12    2 o  194.162   6.0945  ?   ?   194.162   6.0945      ?      ? 
1 1 1  -10  -12    3 o  138.035   4.4324  ?   ?   138.035   4.4324      ?      ? 
1 1 1  -10  -12    4 o   87.405   2.2513   89.280   3.6661   85.530   2.6142 3.749458 4.502661 
1 1 1  -10  -12    5 o  145.216   3.9958  149.640   6.4826  140.791   4.6734 8.848892 7.991518 
1 1 1  -10  -12    6 o   54.848   1.4900   55.537   2.3900   54.159   1.7799 1.377636 2.979946 
1 1 1  -10  -12    7 o  147.877   3.8896  143.859   6.3535  151.896   4.4889 -8.037735 7.779283 
1 1 1  -10  -12    8 o   81.442   2.6031   81.318   3.6888   81.566   3.6740 -0.2480545 5.206279 
1 1 1  -10  -12    9 o   39.379   1.7895   39.204   2.3618   39.554   2.6891 -0.3495026 3.578955 
1 1 1  -10  -12   10 o   58.505   2.2054   60.574   2.6008   56.435   3.5625 4.139400 4.410824 
1 1 1  -10  -12   11 o   70.147   2.3142   70.361   3.1762   69.933   3.3666 0.4275742 4.628374 
1 1 1  -10  -12   12 o  108.195   4.0778  119.141   5.0517   97.250   6.4026 21.89054 8.155561 
1 1 1  -10  -12   13 o   95.140   3.1054   99.623   3.9584   90.658   4.7860 8.965080 6.210894 
1 1 1  -10  -12   14 o  103.366   3.8531  108.999   4.8741   97.733   5.9689 11.26644 7.706148 
1 1 1  -10  -12   15 o   64.336   2.3501   62.818   3.0152   65.854   3.6055 -3.035881 4.700113 
1 1 1  -10  -12   16 o   61.251   2.6266   61.913   3.6297   60.589   3.7976 1.323463 5.253255 
1 1 1  -10  -12   17 o   71.646   2.9784   68.225   4.1750   75.067   4.2489 -6.842239 5.956852 
1 1 1  -10  -12   18 o   60.010   2.6282   60.919   3.2662   59.101   4.1185 1.818024 5.256462 
1 1 1  -10  -12   19 o   32.469   2.3960   30.944   3.1054   33.995   3.6498 -3.050390 4.792095 
1 1 1  -10  -12   20 o   17.908   3.7567   15.446   5.4750   20.370   5.1454 -4.923858 7.513384 
1 1 1  -10  -12   21 o   49.981   2.6331   50.700   3.2782   49.261   4.1215 1.438511 5.266271 
1 1 1  -10  -12   22 o   38.258   2.6133   40.075   3.1426   36.441   4.1762 3.633724 5.226559 
1 1 1  -10  -12   23 o   13.027   3.8852   13.576   5.7329   12.477   5.2453 1.098348 7.770401 
1 1 1  -10  -12   24 o   21.866   5.0201   20.326   6.3999   23.406   7.7362 -3.080488 10.04028 
1 1 1  -10  -12   25 f   57.795   4.0881   69.374   5.7152   46.215   5.8469 23.15908 8.176203 
1 1 1  -10  -12   26 f   15.795   4.2325   20.554   6.8028   11.037   5.0376 9.516218 8.464931 
1 1 1  -10  -11    1 o  282.822   7.4834  261.072   12.447  304.573   8.3112 -43.50137 14.96687 
1 1 1  -10  -11    2 o  211.163   6.4567  ?   ?   211.163   6.4567      ?      ? 
1 1 1  -10  -11    3 f  161.473   4.8876  ?   ?   161.473   4.8876      ?      ? 
1 1 1  -10  -11    4 o  188.655   4.8553  192.942   8.0332  184.367   5.4555 8.575424 9.710552 
1 1 1  -10  -11    5 o  143.569   3.6859  152.812   5.8669  134.326   4.4635 18.48584 7.371745 
1 1 1  -10  -11    6 o  139.083   3.7126  138.962   5.9922  139.204   4.3847 -0.2427521 7.425104 
1 1 1  -10  -11    7 o   54.085   1.5804   53.211   2.5335   54.960   1.8901 -1.749153 3.160849 
1 1 1  -10  -11    8 o   80.719   2.8037   83.562   3.5820   77.876   4.3141 5.686073 5.607302 
1 1 1  -10  -11    9 o  116.886   3.6145  115.686   4.8721  118.085   5.3406 -2.398720 7.229053 
1 1 1  -10  -11   10 o  147.208   4.7398  145.681   6.1540  148.735   7.2106 -3.054123 9.479684 
1 1 1  -10  -11   11 o   59.166   1.9230   57.942   2.5180   60.391   2.9070 -2.449055 3.845943 
1 1 1  -10  -11   12 o  121.299   4.2276  135.005   5.7072  107.593   6.2384 27.41206 8.455117 
1 1 1  -10  -11   13 f  114.928   4.2008  129.420   5.5030  100.437   6.3485 28.98305 8.401613 
1 1 1  -10  -11   14 o  128.935   4.2428  130.029   5.3843  127.841   6.5586 2.188217 8.485643 
1 1 1  -10  -11   15 o   36.417   2.1019   38.301   2.6965   34.533   3.2251 3.768070 4.203866 
1 1 1  -10  -11   16 o   20.607   3.0515   15.704   4.7431   25.511   3.8406 -9.807682 6.103065 
1 1 1  -10  -11   17 f   36.452   1.9765   35.940   2.4550   36.964   3.0984 -1.024376 3.953055 
1 1 1  -10  -11   18 o   63.136   2.2327   63.011   3.2290   63.262   3.0842 -0.2512436 4.465345 
1 1 1  -10  -11   19 o   36.899   2.2751   36.918   2.8215   36.880   3.5698 0.3724289E-01 4.550262 
1 1 1  -10  -11   20 o   38.312   2.3768   38.086   3.0247   38.539   3.6671 -0.4534569 4.753568 
1 1 1  -10  -11   21 o   39.904   2.5769   38.765   3.2003   41.044   4.0398 -2.279930 5.153841 
1 1 1  -10  -11   22 o   41.703   2.6097   41.931   3.1266   41.475   4.1792 0.4556618 5.219329 
1 1 1  -10  -11   23 o   22.655   3.9864   23.771   5.9072   21.539   5.3544 2.231983 7.972725 
1 1 1  -10  -11   24 o   18.379   4.7593   17.743   6.1840   19.016   7.2361 -1.273409 9.518535 
1 1 1  -10  -11   25 o   39.984   3.3105   44.351   4.6695   35.617   4.6940 8.733959 6.621044 
1 1 1  -10  -11   26 o   21.295   4.4693   24.507   6.3873   18.084   6.2532 6.422956 8.938670 
1 1 1  -10  -11   27 f   32.959   4.2848   46.214   5.5605   19.705   6.5207 26.50927 8.569658 
1 1 1  -10  -10    1 o   78.529   2.2676   68.634   3.8507   88.424   2.3959 -19.79047 4.535264 
1 1 1  -10  -10    2 o  164.990   3.8819  158.672   6.2877  171.308   4.5541 -12.63640 7.763716 
1 1 1  -10  -10    3 o  224.847   6.8762  ?   ?   224.847   6.8762      ?      ? 
1 1 1  -10  -10    4 o  218.788   7.0112  ?   ?   218.788   7.0112      ?      ? 
1 1 1  -10  -10    5 o  131.501   3.3814  135.535   5.6151  127.466   3.7690 8.069366 6.762764 
1 1 1  -10  -10    6 o  133.448   3.3327  137.394   5.3771  129.501   3.9388 7.893204 6.665393 
1 1 1  -10  -10    7 o  118.203   3.0009  121.542   4.7672  114.864   3.6462 6.677330 6.001763 
1 1 1  -10  -10    8 o   69.965   2.3385   69.636   2.8714   70.293   3.6918 -0.6574020 4.676976 
1 1 1  -10  -10    9 o   65.443   2.1893   65.879   2.9591   65.006   3.2272 0.8728943 4.378527 
1 1 1  -10  -10   10 o  204.759   6.6833  202.306   9.2630  207.212   9.6364 -4.906479 13.36655 
1 1 1  -10  -10   11 o   71.158   2.3501   70.661   2.9623   71.654   3.6491 -0.9928207 4.700119 
1 1 1  -10  -10   12 o   85.748   3.5891   85.748   3.5891  ?   ?       ?      ? 
1 1 1  -10  -10   13 o   13.453   2.7354   15.777   3.5518   11.129   4.1612 4.647312 5.470850 
1 1 1  -10  -10   14 o   44.265   1.7635   40.363   2.2632   48.167   2.7051 -7.803745 3.526995 
1 1 1  -10  -10   15 o  100.810   3.5932  104.636   4.5699   96.984   5.5461 7.651680 7.186345 
1 1 1  -10  -10   16 o   16.862   2.9462   15.843   3.8639   17.881   4.4488 -2.038183 5.892498 
1 1 1  -10  -10   17 o   96.674   2.9576   96.305   4.3294   97.044   4.0305 -0.7395706 5.915124 
1 1 1  -10  -10   18 o   42.615   2.1195   40.247   2.4185   44.984   3.4814 -4.737946 4.239058 
1 1 1  -10  -10   19 o   15.449   3.5006   19.267   5.0801   11.631   4.8176 7.636472 7.001232 
1 1 1  -10  -10   20 o   11.560   3.3404   12.319   4.7677   10.802   4.6800 1.517176 6.680856 
1 1 1  -10  -10   21 f   29.479   2.6994   26.493   3.8259   32.465   3.8091 -5.972115 5.398753 
1 1 1  -10  -10   22 o   20.015   3.5198   18.722   4.9929   21.308   4.9626 -2.585545 7.039673 
1 1 1  -10  -10   23 o   13.397   3.5174   9.8182   4.4674   16.975   5.4341 -7.156606 7.034713 
1 1 1  -10  -10   24 o   17.698   4.2038   17.331   6.6247   18.065   5.1771 -0.7346420 8.407691 
1 1 1  -10  -10   25 o   32.460   3.2390   34.054   4.7485   30.865   4.4065 3.189068 6.478052 
1 1 1  -10  -10   26 o   22.719   4.0028   30.062   5.5480   15.376   5.7713 14.68524 8.005503 
1 1 1  -10  -10   27 o   12.758   3.9345   15.010   6.2280   10.505   4.8097 4.505058 7.868974 
1 1 1  -10  -10   28 o   28.347   4.6261   35.494   6.5573   21.200   6.5271 14.29456 9.252119 
1 1 1  -10   -9    1 o  161.437   3.9670  153.001   6.5887  169.873   4.4202 -16.87146 7.934063 
1 1 1  -10   -9    2 o  188.574   4.7784  164.166   8.1007  212.982   5.0706 -48.81592 9.556853 
1 1 1  -10   -9    3 o   64.701   2.0179  ?   ?    64.701   2.0179      ?      ? 
1 1 1  -10   -9    4 o  271.446   8.3063  ?   ?   271.446   8.3063      ?      ? 
1 1 1  -10   -9    5 o   37.771   1.5465  ?   ?    37.771   1.5465      ?      ? 
1 1 1  -10   -9    6 o  114.349   2.8740  117.013   4.6633  111.684   3.3605 5.329079 5.748026 
1 1 1  -10   -9    7 o   40.062   1.1479   41.261   1.8269   38.864   1.3902 2.396858 2.295718 
1 1 1  -10   -9    8 o   96.086   2.3820  101.196   3.7756   90.975   2.9052 10.22062 4.763999 
1 1 1  -10   -9    9 o   97.616   2.9580  104.894   4.0931   90.338   4.2715 14.55684 5.916020 
1 1 1  -10   -9   10 o  161.704   4.4536  160.192   6.4700  163.216   6.1217 -3.023727 8.907104 
1 1 1  -10   -9   11 o  184.668   5.6830  181.437   7.5939  187.900   8.4570 -6.462799 11.36606 
1 1 1  -10   -9   12 o   36.221   1.8187   33.413   2.1627   39.029   2.9247 -5.616440 3.637493 
1 1 1  -10   -9   13 o  143.583   4.9835  152.893   6.5954  134.272   7.4728 18.62059 9.967044 
1 1 1  -10   -9   14 o  152.318   5.4861  160.434   6.8706  144.202   8.5548 16.23177 10.97221 
1 1 1  -10   -9   15 o   80.052   2.5654   78.798   3.4252   81.305   3.8202 -2.506905 5.130858 
1 1 1  -10   -9   16 o  111.083   3.8758  118.632   5.1290  103.534   5.8120 15.09761 7.751546 
1 1 1  -10   -9   17 o   97.741   3.2742  101.188   4.2995   94.294   4.9393 6.893936 6.548437 
1 1 1  -10   -9   18 o   35.966   2.0405   32.595   2.5030   39.336   3.2234 -6.740540 4.081088 
1 1 1  -10   -9   19 o   72.990   2.1787   68.133   3.0920   77.848   3.0703 -9.715080 4.357442 
1 1 1  -10   -9   20 o   70.266   3.6144   70.266   3.6144  ?   ?       ?      ? 
1 1 1  -10   -9   21 o  105.036   4.2630  111.507   5.2416   98.566   6.7244 12.94056 8.525943 
1 1 1  -10   -9   22 o   38.843   2.0880   40.618   3.0950   37.068   2.8035 3.550274 4.175937 
1 1 1  -10   -9   23 o   53.091   2.5341   53.556   3.3294   52.625   3.8211 0.9306717 5.068129 
1 1 1  -10   -9   24 o   35.961   2.8746   37.877   4.2981   34.045   3.8184 3.831783 5.749289 
1 1 1  -10   -9   25 o   38.152   2.9189   40.397   4.2319   35.906   4.0213 4.490658 5.837789 
1 1 1  -10   -9   26 o   30.756   3.6110   32.122   4.9282   29.391   5.2791 2.731327 7.221976 
1 1 1  -10   -9   27 o   12.612   3.8648   11.154   5.4031   14.070   5.5275 -2.915937 7.729616 
1 1 1  -10   -9   28 o   19.355   5.1506   21.943   7.6136   16.766   6.9389 5.177210 10.30122 
1 1 1  -10   -8    1 o  193.726   7.4603  ?   ?   193.726   7.4603      ?      ? 
1 1 1  -10   -8    2 o  108.287   2.7512  101.062   4.0531  115.511   3.7213 -14.44972 5.502356 
1 1 1  -10   -8    3 o  270.750   6.0947  278.151   9.5924  263.350   7.5212 14.80002 12.18943 
1 1 1  -10   -8    4 o  162.605   5.1199  ?   ?   162.605   5.1199      ?      ? 
1 1 1  -10   -8    5 o  205.533   6.4046  ?   ?   205.533   6.4046      ?      ? 
1 1 1  -10   -8    6 o  156.376   4.9511  ?   ?   156.376   4.9511      ?      ? 
1 1 1  -10   -8    7 o  104.782   2.5569  112.054   3.9701   97.510   3.2233 14.54364 5.113891 
1 1 1  -10   -8    8 o   52.222   1.3503   54.919   2.1112   49.525   1.6841 5.393955 2.700617 
1 1 1  -10   -8    9 o   45.024   1.3976   45.821   1.9896   44.226   1.9632 1.594780 2.795144 
1 1 1  -10   -8   10 o  136.098   5.1193  135.380   5.4033  136.817   8.6968 -1.437088 10.23865 
1 1 1  -10   -8   11 o   95.147   2.7837   93.546   3.9196   96.748   3.9538 -3.201393 5.567425 
1 1 1  -10   -8   12 o  106.651   3.0448  103.596   4.5471  109.706   4.0506 -6.109756 6.089630 
1 1 1  -10   -8   13 o   14.556   2.2833   13.394   3.5199   15.718   2.9094 -2.324389 4.566696 
1 1 1  -10   -8   14 o  115.911   3.4336  117.624   4.7170  114.199   4.9909 3.424858 6.867250 
1 1 1  -10   -8   15 o  100.971   3.2872  111.809   4.5806   90.134   4.7161 21.67509 6.574426 
1 1 1  -10   -8   16 o   67.983   2.3114   71.777   2.9222   64.189   3.5820 7.587807 4.622767 
1 1 1  -10   -8   17 o   66.816   2.4992   67.898   3.0346   65.735   3.9717 2.162514 4.998313 
1 1 1  -10   -8   18 o   95.876   3.1317   96.587   3.9276   95.165   4.8790 1.421982 6.263471 
1 1 1  -10   -8   19 o   98.018   3.3952  106.113   4.3768   89.924   5.1916 16.18961 6.790403 
1 1 1  -10   -8   20 o   67.867   2.3799   65.023   3.1109   70.710   3.6026 -5.687859 4.759875 
1 1 1  -10   -8   21 o   17.315   2.6735   19.431   3.8402   15.199   3.7207 4.231737 5.347013 
1 1 1  -10   -8   22 f   47.293   2.1881   44.936   2.8766   49.650   3.2979 -4.713737 4.376185 
1 1 1  -10   -8   23 o   79.034   2.8369   77.879   3.5135   80.189   4.4549 -2.310448 5.673711 
1 1 1  -10   -8   24 o   24.775   3.7889   22.276   6.2097   27.274   4.3430 -4.997580 7.577720 
1 1 1  -10   -8   25 o   30.786   3.2241   34.136   4.8540   27.435   4.2446 6.700781 6.448122 
1 1 1  -10   -8   26 o   36.110   3.3863   40.480   5.1028   31.740   4.4529 8.739283 6.772563 
1 1 1  -10   -8   27 o   29.736   4.6223   25.677   6.7203   33.794   6.3483 -8.116528 9.244603 
1 1 1  -10   -8   28 f   18.863   4.5108   22.413   6.9773   15.313   5.7190 7.100592 9.021637 
1 1 1  -10   -8   29 o   22.881   4.7380   22.598   7.3317   23.163   6.0033 -0.5654659 9.475964 
1 1 1  -10   -7    1 f   78.773   2.8813  103.431   3.1013   54.115   4.8570 49.31610 5.762680 
1 1 1  -10   -7    2 o  139.658   5.0768  139.658   5.0768  ?   ?       ?      ? 
1 1 1  -10   -7    3 o  190.475   4.9474  186.245   8.1555  194.706   5.6032 -8.460800 9.894897 
1 1 1  -10   -7    4 o  100.230   3.2504  ?   ?   100.230   3.2504      ?      ? 
1 1 1  -10   -7    5 o  124.972   3.9317  ?   ?   124.972   3.9317      ?      ? 
1 1 1  -10   -7    6 o   58.175   1.6086  ?   ?    58.175   1.6086      ?      ? 
1 1 1  -10   -7    7 o  158.585   7.2541  ?   ?   158.585   7.2541      ?      ? 
1 1 1  -10   -7    8 o   46.559   1.1989   49.013   1.8308   44.105   1.5484 4.908367 2.397794 
1 1 1  -10   -7    9 o  191.584   5.2073  187.226   7.3404  195.942   7.3881 -8.716476 10.41469 
1 1 1  -10   -7   10 o  219.968   7.5185  230.939   9.0263  208.997   12.026 21.94246 15.03700 
1 1 1  -10   -7   11 o   13.836   1.6755   14.057   2.6367   13.614   2.0680 0.4432116 3.351007 
1 1 1  -10   -7   12 o   58.378   1.9541   59.262   2.5442   57.493   2.9667 1.768658 3.908226 
1 1 1  -10   -7   13 o   23.908   1.4478   23.128   2.1301   24.689   1.9614 -1.560921 2.895602 
1 1 1  -10   -7   14 o   81.177   2.5169   80.613   3.4530   81.741   3.6628 -1.128098 5.033795 
1 1 1  -10   -7   15 f  113.860   3.4486  119.287   4.5934  108.434   5.1450 10.85334 6.897148 
1 1 1  -10   -7   16 o   85.216   2.7599   94.144   3.6278   76.289   4.1601 17.85489 5.519717 
1 1 1  -10   -7   17 o   21.616   2.1004   19.801   3.0964   23.431   2.8389 -3.630295 4.200840 
1 1 1  -10   -7   18 o   66.488   2.1638   62.456   2.8205   70.519   3.2823 -8.063396 4.327656 
1 1 1  -10   -7   19 f   46.811   1.9850   42.675   2.4228   50.946   3.1451 -8.271152 3.970094 
1 1 1  -10   -7   20 o   87.416   2.8802   82.392   3.8925   92.440   4.2461 -10.04834 5.760339 
1 1 1  -10   -7   21 o   80.850   2.9535   77.924   3.7843   83.777   4.5355 -5.853241 5.906916 
1 1 1  -10   -7   22 o   64.197   2.7014   65.458   3.2144   62.937   4.3425 2.520866 5.402781 
1 1 1  -10   -7   23 o   27.343   2.6245   26.586   3.2536   28.101   4.1189 -1.515362 5.248907 
1 1 1  -10   -7   24 o   14.811   3.6368   16.196   4.8813   13.425   5.3923 2.770623 7.273525 
1 1 1  -10   -7   25 o   50.392   2.7960   48.274   4.5509   52.509   3.2496 -4.235275 5.591978 
1 1 1  -10   -7   26 o   15.355   4.1470   14.619   6.1447   16.092   5.5707 -1.472996 8.294017 
1 1 1  -10   -7   27 o   40.322   3.1959   39.053   5.0264   41.591   3.9484 -2.537292 6.391762 
1 1 1  -10   -7   28 o   30.886   3.8334   29.998   6.3684   31.775   4.2690 -1.777180 7.666879 
1 1 1  -10   -7   29 o   22.290   4.7949   20.752   7.2242   23.827   6.3067 -3.075104 9.589748 
1 1 1  -10   -6    1 o  125.427   3.6547  127.832   5.2564  123.023   5.0790 4.808159 7.309306 
1 1 1  -10   -6    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -6    3 o  189.210   5.1768  202.518   7.0143  175.902   7.6156 26.61591 10.35364 
1 1 1  -10   -6    4 o   96.854   3.8980  ?   ?    96.854   3.8980      ?      ? 
1 1 1  -10   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -6   10 o  193.307   5.2122  192.164   7.2910  194.451   7.4504 -2.287415 10.42433 
1 1 1  -10   -6   11 o   48.531   1.5454   51.769   2.0673   45.294   2.2977 6.474701 3.090811 
1 1 1  -10   -6   12 o   72.716   2.5398   77.136   3.1707   68.297   3.9686 8.839195 5.079685 
1 1 1  -10   -6   13 o  132.463   4.3085  142.459   5.5439  122.467   6.5968 19.99205 8.617004 
1 1 1  -10   -6   14 o   66.654   1.9151   64.138   2.7754   69.171   2.6396 -5.032990 3.830234 
1 1 1  -10   -6   15 o   60.496   1.9405   58.897   2.7786   62.095   2.7094 -3.198486 3.880907 
1 1 1  -10   -6   16 o  110.582   3.4899  110.135   4.8011  111.029   5.0663 -0.8941498 6.979767 
1 1 1  -10   -6   17 o   98.158   3.4966  100.582   4.6674   95.735   5.2076 4.846962 6.993171 
1 1 1  -10   -6   18 o   81.205   2.9293   81.685   3.8601   80.726   4.4072 0.9598160 5.858682 
1 1 1  -10   -6   19 o  101.065   3.4756   98.063   4.4742  104.067   5.3198 -6.004135 6.951129 
1 1 1  -10   -6   20 o   41.165   1.9402   45.074   2.5781   37.256   2.9001 7.817715 3.880316 
1 1 1  -10   -6   21 o   76.173   2.4913   76.158   3.3323   76.188   3.7042 -0.2992249E-01 4.982500 
1 1 1  -10   -6   22 o   24.220   2.6541   26.139   3.1628   22.302   4.2630 3.837450 5.308185 
1 1 1  -10   -6   23 o   33.542   2.2567   37.085   2.6769   30.000   3.6339 7.084686 4.513391 
1 1 1  -10   -6   24 o   32.352   2.4321   32.303   3.0694   32.401   3.7735 -0.9891891E-01 4.864146 
1 1 1  -10   -6   25 o   35.360   2.6855   36.241   4.0934   34.479   3.4772 1.761490 5.370943 
1 1 1  -10   -6   26 o   49.533   2.7699   50.664   3.9329   48.402   3.9016 2.261902 5.539844 
1 1 1  -10   -6   27 o   18.242   4.1372   18.441   6.3385   18.042   5.3188 0.3986931 8.274401 
1 1 1  -10   -6   28 o   20.981   4.3202   21.451   6.5083   20.512   5.6830 0.9390259 8.640335 
1 1 1  -10   -6   29 o   26.272   4.1150   27.391   6.2649   25.153   5.3370 2.237898 8.229962 
1 1 1  -10   -5    1 o  245.329   12.313  ?   ?   245.329   12.313      ?      ? 
1 1 1  -10   -5    2 o  197.084   6.5068  213.765   9.4026  180.404   8.9971 33.36082 13.01367 
1 1 1  -10   -5    3 f  222.644   8.4417  222.644   8.4417  ?   ?       ?      ? 
1 1 1  -10   -5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -5   10 o  162.805   6.0368  ?   ?   162.805   6.0368      ?      ? 
1 1 1  -10   -5   11 o  165.885   4.5001  161.984   6.4765  169.786   6.2498 -7.802124 9.000277 
1 1 1  -10   -5   12 o  160.619   4.4031  163.209   6.5587  158.030   5.8764 5.178970 8.806180 
1 1 1  -10   -5   13 o   44.572   1.5573   48.903   2.0492   40.242   2.3454 8.661098 3.114534 
1 1 1  -10   -5   14 o  118.798   3.8698  124.727   5.3431  112.868   5.5994 11.85830 7.739660 
1 1 1  -10   -5   15 o   57.882   1.8052   57.819   2.5456   57.945   2.5603 -0.1258850 3.610455 
1 1 1  -10   -5   16 o  104.771   3.0882  104.865   4.5654  104.677   4.1599 0.1884842 6.176323 
1 1 1  -10   -5   17 o   47.147   1.7412   44.072   2.5470   50.221   2.3749 -6.149456 3.482453 
1 1 1  -10   -5   18 o  111.077   3.4697  109.092   5.0573  113.062   4.7518 -3.969971 6.939404 
1 1 1  -10   -5   19 o  169.785   5.5456  176.492   7.2474  163.078   8.3959 13.41414 11.09129 
1 1 1  -10   -5   20 o   81.035   2.6986   76.881   3.7328   85.190   3.8980 -8.309227 5.397105 
1 1 1  -10   -5   21 o   43.381   1.7305   44.284   2.5085   42.479   2.3846 1.805218 3.461073 
1 1 1  -10   -5   22 o   11.915   3.2337   12.427   4.6683   11.404   4.4761 1.022907 6.467478 
1 1 1  -10   -5   23 o   10.981   4.5119  ?   ?    10.981   4.5119      ?      ? 
1 1 1  -10   -5   24 o   58.706   2.0958   57.497   3.3234   59.916   2.5544 -2.419128 4.191644 
1 1 1  -10   -5   25 o   28.587   2.7263   25.026   4.0931   32.147   3.6024 -7.120808 5.452604 
1 1 1  -10   -5   26 o   25.705   4.4140   25.622   5.7042   25.789   6.7377 -0.1675701 8.828060 
1 1 1  -10   -5   27 o   11.448   3.6267   11.893   5.4311   11.003   4.8078 0.8894224 7.253360 
1 1 1  -10   -5   28 o   22.709   4.4449   16.069   5.3253   29.349   7.1182 -13.27925 8.889760 
1 1 1  -10   -5   29 o   14.603   4.1401   14.747   6.2297   14.459   5.4547 0.2881889 8.280295 
1 1 1  -10   -5   30 o   27.388   3.5078   30.943   4.1889   23.833   5.6276 7.110004 7.015511 
1 1 1  -10   -4    1 o  196.368   5.7672  189.120   9.0759  203.616   7.1181 -14.49564 11.53430 
1 1 1  -10   -4    2 o  273.890   8.3814  267.168   12.463  280.612   11.210 -13.44403 16.76282 
1 1 1  -10   -4    3 o  255.175   7.3080  239.173   11.776  271.177   8.6581 -32.00446 14.61597 
1 1 1  -10   -4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -4   10 o  114.267   5.5991  ?   ?   114.267   5.5991      ?      ? 
1 1 1  -10   -4   11 o  126.667   3.7105  138.944   5.2319  114.391   5.2628 24.55299 7.420928 
1 1 1  -10   -4   12 o  102.624   3.1064  106.430   4.2763   98.817   4.5070 7.612900 6.212815 
1 1 1  -10   -4   13 o   61.897   1.8374   63.463   2.6482   60.331   2.5477 3.132305 3.674762 
1 1 1  -10   -4   14 o   59.513   1.8005   60.374   2.5677   58.651   2.5246 1.722507 3.600943 
1 1 1  -10   -4   15 o   31.849   1.8298  ?   ?    31.849   1.8298      ?      ? 
1 1 1  -10   -4   16 o   63.186   2.0925   60.702   2.8393   65.669   3.0745 -4.966850 4.184983 
1 1 1  -10   -4   17 o   59.116   2.0687   59.954   2.6723   58.277   3.1585 1.676971 4.137370 
1 1 1  -10   -4   18 o   81.094   2.7152   81.689   3.4955   80.499   4.1558 1.189606 5.430396 
1 1 1  -10   -4   19 o  181.539   8.8385  ?   ?   181.539   8.8385      ?      ? 
1 1 1  -10   -4   20 o   86.130   3.7675   67.828   5.8647  104.433   4.7309 -36.60500 7.535004 
1 1 1  -10   -4   21 o   68.145   2.4041   69.107   3.0509   67.183   3.7162 1.923370 4.808152 
1 1 1  -10   -4   22 o   57.204   2.2840   59.899   2.8406   54.508   3.5774 5.391544 4.567972 
1 1 1  -10   -4   23 o   43.957   2.0851   49.244   2.6793   38.671   3.1957 10.57311 4.170250 
1 1 1  -10   -4   24 o   21.112   3.0167   19.433   4.3167   22.790   4.2153 -3.357195 6.033491 
1 1 1  -10   -4   25 o   41.892   2.2915   42.639   3.1334   41.145   3.3445 1.494358 4.583002 
1 1 1  -10   -4   26 o   57.415   2.5525   54.546   3.3352   60.285   3.8650 -5.739326 5.105081 
1 1 1  -10   -4   27 o   24.172   4.4672   23.570   7.3454   24.774   5.0860 -1.204439 8.934366 
1 1 1  -10   -4   28 o   22.257   3.5697   20.863   5.1236   23.650   4.9718 -2.787811 7.139338 
1 1 1  -10   -4   29 f   21.703   4.1794   18.933   6.4946   24.474   5.2620 -5.541193 8.358727 
1 1 1  -10   -4   30 o   14.041   4.2730   17.585   7.1159   10.496   4.7327 7.088323 8.546014 
1 1 1  -10   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -3    2 o  163.415   4.1990  168.618   5.9513  158.212   5.9251 10.40556 8.397914 
1 1 1  -10   -3    3 o  226.255   10.312  226.255   10.312  ?   ?       ?      ? 
1 1 1  -10   -3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -3    5 o  112.079   4.1038  112.079   4.1038  ?   ?       ?      ? 
1 1 1  -10   -3    6 f   13.060   0.8748   13.060   0.8748  ?   ?       ?      ? 
1 1 1  -10   -3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -3    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -3    9 o  148.886   6.5302  148.886   6.5302  ?   ?       ?      ? 
1 1 1  -10   -3   10 o   37.806   1.3797   28.999   2.0756   46.613   1.8183 -17.61385 2.759466 
1 1 1  -10   -3   11 o  177.403   4.7536  203.217   5.2219  151.589   7.9447 51.62791 9.507195 
1 1 1  -10   -3   12 f   19.458   1.1164   16.687   1.8213   22.230   1.2918 -5.543179 2.232865 
1 1 1  -10   -3   13 o   72.855   2.5769   61.558   4.1047   84.152   3.1167 -22.59396 5.153841 
1 1 1  -10   -3   14 f  154.688   5.1322  160.109   7.9216  149.266   6.5272 10.84251 10.26435 
1 1 1  -10   -3   15 o  167.630   6.6329  ?   ?   167.630   6.6329      ?      ? 
1 1 1  -10   -3   16 f   62.928   2.0708   61.428   2.7060   64.428   3.1355 -2.999413 4.141667 
1 1 1  -10   -3   17 o  112.389   3.4106  108.760   4.4875  116.019   5.1374 -7.259590 6.821296 
1 1 1  -10   -3   18 o   11.754   2.7561   12.198   3.9639   11.310   3.8304 0.8879337 5.512186 
1 1 1  -10   -3   19 o   50.794   2.0149   47.326   3.3108   54.261   2.2975 -6.935490 4.029891 
1 1 1  -10   -3   20 o   54.175   3.2965  ?   ?    54.175   3.2965      ?      ? 
1 1 1  -10   -3   21 o   39.088   1.9417   35.867   2.6120   42.310   2.8738 -6.442852 3.883493 
1 1 1  -10   -3   22 o  104.494   5.2090  ?   ?   104.494   5.2090      ?      ? 
1 1 1  -10   -3   23 o   70.993   2.5920   62.789   3.5076   79.197   3.8172 -16.40781 5.183986 
1 1 1  -10   -3   24 o   31.312   2.3083   30.297   3.2125   32.327   3.3154 -2.029926 4.616505 
1 1 1  -10   -3   25 o   63.804   2.4825   63.057   3.3919   64.551   3.6258 -1.494251 4.964987 
1 1 1  -10   -3   26 o   38.668   3.4120   41.538   5.7182   35.797   3.7241 5.740898 6.823973 
1 1 1  -10   -3   27 o   48.234   3.4204   27.509   5.6956   68.959   3.7889 -41.45044 6.840716 
1 1 1  -10   -3   28 o   22.010   4.7396   19.605   5.6678   24.414   7.5982 -4.809641 9.479289 
1 1 1  -10   -3   29 o   18.169   3.9777   17.736   5.6618   18.602   5.5886 -0.8653603 7.955385 
1 1 1  -10   -3   30 o   16.285   4.0093   15.143   5.4578   17.428   5.8746 -2.285893 8.018596 
1 1 1  -10   -2    1 o  122.249   3.7115  105.310   5.7394  139.188   4.7074 -33.87810 7.422971 
1 1 1  -10   -2    2 o  141.120   5.5779  ?   ?   141.120   5.5779      ?      ? 
1 1 1  -10   -2    3 o  278.041   10.949  ?   ?   278.041   10.949      ?      ? 
1 1 1  -10   -2    4 o  297.638   11.960  297.638   11.960  ?   ?       ?      ? 
1 1 1  -10   -2    5 o  354.632   12.993  354.632   12.993  ?   ?       ?      ? 
1 1 1  -10   -2    6 o  168.967   4.5215  163.760   5.5062  174.173   7.1733 -10.41206 9.042932 
1 1 1  -10   -2    7 o  213.465   8.9113  213.465   8.9113  ?   ?       ?      ? 
1 1 1  -10   -2    8 o  180.101   4.8406  180.101   4.8406  ?   ?       ?      ? 
1 1 1  -10   -2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10   -2   10 o  201.714   8.0733  201.714   8.0733  ?   ?       ?      ? 
1 1 1  -10   -2   11 o   81.015   2.1448   74.249   2.5813   87.780   3.4260 -13.53120 4.289578 
1 1 1  -10   -2   12 o   56.565   1.6047   58.978   2.2735   54.152   2.2653 4.826218 3.209393 
1 1 1  -10   -2   13 o  142.529   4.6241  124.534   6.7741  160.524   6.2963 -35.99069 9.248283 
1 1 1  -10   -2   14 o   80.520   2.8479   79.857   4.0251   81.183   4.0300 -1.325851 5.695864 
1 1 1  -10   -2   15 o   73.587   2.6719   61.387   4.1614   85.788   3.3523 -24.40087 5.343705 
1 1 1  -10   -2   16 o   86.894   3.2602   74.564   4.9901   99.223   4.1970 -24.65968 6.520433 
1 1 1  -10   -2   17 o   54.285   1.9076   54.925   2.9248   53.644   2.4499 1.281525 3.815247 
1 1 1  -10   -2   18 o   75.148   3.6844   44.015   5.8684  106.281   4.4566 -62.26585 7.368803 
1 1 1  -10   -2   19 o   96.321   3.2995   97.971   4.3573   94.670   4.9559 3.301033 6.599001 
1 1 1  -10   -2   20 o   77.334   2.9956   66.150   4.0071   88.518   4.4538 -22.36773 5.991132 
1 1 1  -10   -2   21 o   18.627   2.6805   12.463   4.3613   24.790   3.1177 -12.32643 5.361084 
1 1 1  -10   -2   22 o   81.516   2.3735   79.187   3.5067   83.844   3.1995 -4.656189 4.746979 
1 1 1  -10   -2   23 o   48.544   2.1534   46.736   2.9016   50.353   3.1827 -3.617062 4.306817 
1 1 1  -10   -2   24 f   65.680   2.2521   62.327   3.5921   69.032   2.7175 -6.705048 4.504223 
1 1 1  -10   -2   25 o   67.560   2.8775   64.616   4.0784   70.503   4.0604 -5.886879 5.755003 
1 1 1  -10   -2   26 o   22.416   3.0998   22.845   4.3466   21.987   4.4207 0.8586998 6.199649 
1 1 1  -10   -2   27 o   58.520   2.5391   57.938   3.4682   59.102   3.7094 -1.163506 5.078185 
1 1 1  -10   -2   28 o   12.763   3.6145   10.676   4.6228   14.851   5.5578 -4.174808 7.229091 
1 1 1  -10   -2   29 o   23.759   3.4722   23.830   4.6942   23.687   5.1174 0.1437721 6.944339 
1 1 1  -10   -2   30 o   38.471   2.8036   38.683   4.1766   38.258   3.7412 0.4245682 5.607199 
1 1 1  -10   -2   31 o   18.575   4.1712   17.474   6.0627   19.675   5.7305 -2.200230 8.342414 
1 1 1  -10   -1    1 o  191.741   5.1767  186.548   7.3156  196.934   7.3263 -10.38660 10.35339 
1 1 1  -10   -1    2 o  201.981   6.0273  197.928   9.0348  206.035   7.9804 -8.106476 12.05463 
1 1 1  -10   -1    3 o  284.846   8.3511  278.715   13.187  290.976   10.250 -12.26123 16.70230 
1 1 1  -10   -1    4 o  267.857   7.2389  268.598   9.6787  267.116   10.767 1.482056 14.47780 
1 1 1  -10   -1    5 f  142.467   3.6266  143.444   5.2092  141.490   5.0471 1.954117 7.253198 
1 1 1  -10   -1    6 o  145.970   3.7222  137.618   4.5026  154.322   5.9283 -16.70398 7.444307 
1 1 1  -10   -1    7 o  127.812   3.9954  127.812   3.9954  ?   ?       ?      ? 
1 1 1  -10   -1    8 o  121.650   5.2331  121.650   5.2331  ?   ?       ?      ? 
1 1 1  -10   -1    9 o   38.970   1.4431   38.970   1.4431  ?   ?       ?      ? 
1 1 1  -10   -1   10 o  228.869   10.367  228.869   10.367  ?   ?       ?      ? 
1 1 1  -10   -1   11 o   84.188   2.3149   83.078   2.8711   85.298   3.6321 -2.220062 4.629864 
1 1 1  -10   -1   12 o   39.092   1.1478   42.101   1.3959   36.082   1.8225 6.019020 2.295625 
1 1 1  -10   -1   13 o   95.067   2.6312  105.088   3.1879   85.046   4.1868 20.04243 5.262347 
1 1 1  -10   -1   14 o  135.768   4.7277  110.157   7.1579  161.378   6.1782 -51.22145 9.455491 
1 1 1  -10   -1   15 o   56.128   1.8051   57.774   2.5825   54.482   2.5227 3.291767 3.610133 
1 1 1  -10   -1   16 o  126.230   3.9405  130.613   5.4030  121.848   5.7373 8.764511 7.880913 
1 1 1  -10   -1   17 o  142.554   6.4042  ?   ?   142.554   6.4042      ?      ? 
1 1 1  -10   -1   18 o   47.075   1.8011   45.756   2.5500   48.394   2.5443 -2.638206 3.602200 
1 1 1  -10   -1   19 o  121.381   3.7939  124.770   5.0668  117.992   5.6481 6.778053 7.587733 
1 1 1  -10   -1   20 o   43.143   3.1419   17.601   5.7293   68.684   2.5810 -51.08309 6.283828 
1 1 1  -10   -1   21 o  100.548   5.0781  ?   ?   100.548   5.0781      ?      ? 
1 1 1  -10   -1   22 o   91.611   3.2459   92.225   4.7510   90.997   4.4240 1.227699 6.491825 
1 1 1  -10   -1   23 o   38.558   2.6582   25.084   4.5553   52.031   2.7410 -26.94722 5.316394 
1 1 1  -10   -1   24 o   23.411   2.6453   23.744   3.8947   23.079   3.5808 0.6644611 5.290662 
1 1 1  -10   -1   25 o   54.181   2.5915   52.435   3.9212   55.927   3.3893 -3.492336 5.182924 
1 1 1  -10   -1   26 o   13.765   3.6416   13.769   5.2571   13.760   5.0406 0.9069443E-02 7.283211 
1 1 1  -10   -1   27 f   38.538   2.7224   42.788   4.1011   34.287   3.5813 8.500988 5.444713 
1 1 1  -10   -1   28 o   33.160   2.6310   35.961   3.3211   30.359   4.0816 5.601789 5.262094 
1 1 1  -10   -1   29 o   24.241   3.4509   22.992   4.8510   25.491   4.9094 -2.499001 6.901777 
1 1 1  -10   -1   30 o   19.886   3.6339   17.838   5.4784   21.933   4.7759 -4.094326 7.267852 
1 1 1  -10   -1   31 o   14.343   3.9421   12.387   5.2466   16.298   5.8851 -3.911119 7.884223 
1 1 1  -10    0    1 o  204.739   5.9681  202.538   8.6325  206.941   8.2433 -4.402740 11.93615 
1 1 1  -10    0    2 o  270.484   7.4532  272.504   9.9709  268.464   11.081 4.040497 14.90645 
1 1 1  -10    0    3 o   29.074   1.2554   29.967   1.7719   28.180   1.7790 1.786476 2.510885 
1 1 1  -10    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1  -10    0    5 o  148.417   4.0969  145.963   6.0914  150.871   5.4803 -4.908051 8.193838 
1 1 1  -10    0    6 o  127.181   3.1900  127.858   3.3910  126.503   5.4042 1.355568 6.379987 
1 1 1  -10    0    7 o  126.002   3.3771  122.821   3.6710  129.183   5.6695 -6.361778 6.754226 
1 1 1  -10    0    8 o  326.724   13.877  326.724   13.877  ?   ?       ?      ? 
1 1 1  -10    0    9 o   62.214   2.1621   62.214   2.1621  ?   ?       ?      ? 
1 1 1  -10    0   10 o  131.126   4.9250  131.126   4.9250  ?   ?       ?      ? 
1 1 1  -10    0   11 o  100.949   4.0742  100.949   4.0742  ?   ?       ?      ? 
1 1 1  -10    0   12 o   51.386   1.5180   50.361   2.2009   52.412   2.0914 -2.050747 3.036098 
1 1 1  -10    0   13 o  129.066   3.9331  132.674   6.0135  125.457   5.0709 7.216759 7.866113 
1 1 1  -10    0   14 o   95.266   2.6953  103.359   3.1434   87.173   4.3793 16.18616 5.390656 
1 1 1  -10    0   15 o  180.375   5.4840  185.030   8.3634  175.721   7.0958 9.309738 10.96800 
1 1 1  -10    0   16 f  129.711   3.8974  139.251   5.6204  120.171   5.4009 19.07983 7.794767 
1 1 1  -10    0   17 o   73.642   2.5562   70.519   4.0306   76.765   3.1449 -6.245125 5.112386 
1 1 1  -10    0   18 o   48.312   1.9862   45.870   2.9746   50.753   2.6329 -4.883160 3.972459 
1 1 1  -10    0   19 o   33.208   2.7781   12.615   4.9078   53.801   2.6049 -41.18593 5.556281 
1 1 1  -10    0   20 o   70.064   2.4997   69.196   3.5038   70.932   3.5662 -1.736191 4.999455 
1 1 1  -10    0   21 o   44.443   2.2234   46.973   3.0419   41.913   3.2436 5.060253 4.446771 
1 1 1  -10    0   22 o   23.661   2.2738   25.614   3.2791   21.707   3.1508 3.906973 4.547555 
1 1 1  -10    0   23 o   77.434   3.8839   83.266   6.3477   71.603   4.4771 11.66293 7.767735 
1 1 1  -10    0   24 o   35.988   3.1033   12.617   5.2189   59.360   3.3594 -46.74266 6.206620 
1 1 1  -10    0   25 o   36.902   2.2380   35.541   3.2837   38.263   3.0415 -2.722404 4.475908 
1 1 1  -10    0   26 o   15.722   3.5811   15.708   5.3422   15.736   4.7707 -0.2813339E-01 7.162287 
1 1 1  -10    0   27 o   33.103   2.4911   33.494   3.9422   32.713   3.0465 0.7802544 4.982212 
1 1 1  -10    0   28 o   37.690   3.9548   38.895   7.2459   36.485   3.1716 2.409824 7.909619 
1 1 1  -10    0   29 o   18.679   3.9096   20.574   5.9378   16.784   5.0875 3.790026 7.819225 
1 1 1  -10    0   30 o   15.309   4.2083   14.766   5.5242   15.852   6.3499 -1.086625 8.416571 
1 1 1  -10    0   31 o   15.250   3.9020   15.053   5.6371   15.446   5.3969 -0.3927279 7.804089 
1 1 1  -10    1    1 o  266.728   8.4325  266.404   11.890  267.052   11.961 -0.6475220 16.86496 
1 1 1  -10    1    2 o  190.301   5.2559  189.132   7.2161  191.470   7.6437 -2.338791 10.51180 
1 1 1  -10    1    3 o   63.836   1.8371   65.294   2.5066   62.377   2.6862 2.917698 3.674113 
1 1 1  -10    1    4 o  331.616   9.2527  333.270   12.700  329.962   13.460 3.308624 18.50531 
1 1 1  -10    1    5 o  255.600   7.2534  255.165   10.563  256.035   9.9431 -0.8706055 14.50676 
1 1 1  -10    1    6 o  242.121   7.0265  241.831   9.9472  242.411   9.9267 -0.5792542 14.05302 
1 1 1  -10    1    7 o   74.486   2.1343   73.890   2.2473   75.083   3.6290 -1.193390 4.268503 
1 1 1  -10    1    8 o  331.139   14.659  331.139   14.659  ?   ?       ?      ? 
1 1 1  -10    1    9 o   91.252   3.3581   91.252   3.3581  ?   ?       ?      ? 
1 1 1  -10    1   10 o   42.082   2.3070   42.082   2.3070  ?   ?       ?      ? 
1 1 1  -10    1   11 o  254.815   8.5882  254.815   8.5882  ?   ?       ?      ? 
1 1 1  -10    1   12 o  196.127   6.8074  198.594   9.5589  193.660   9.6948 4.934296 13.61475 
1 1 1  -10    1   13 o   60.265   2.0542   63.095   2.9823   57.435   2.8258 5.659782 4.108413 
1 1 1  -10    1   14 o   33.322   1.2991   33.579   2.0175   33.064   1.6372 0.5145912 2.598233 
1 1 1  -10    1   15 o   57.736   1.8209   58.189   2.5678   57.283   2.5825 0.9052505 3.641885 
1 1 1  -10    1   16 o  103.997   2.8898  118.446   4.2351   89.548   3.9327 28.89854 5.779526 
1 1 1  -10    1   17 o   48.946   2.5364   32.690   4.2148   65.202   2.8228 -32.51211 5.072740 
1 1 1  -10    1   18 o  152.057   4.8160  152.101   7.0808  152.014   6.5299 0.8734131E-01 9.632086 
1 1 1  -10    1   19 o  120.175   3.8751  121.410   5.4333  118.940   5.5267 2.469673 7.750189 
1 1 1  -10    1   20 f   33.695   2.9097   13.102   5.0649   54.289   2.8656 -41.18701 5.819374 
1 1 1  -10    1   21 f  101.502   4.3654   93.721   6.6650  109.282   5.6396 -15.56089 8.730798 
1 1 1  -10    1   22 o   42.684   2.4727   29.556   4.0460   55.813   2.8437 -26.25703 4.945374 
1 1 1  -10    1   23 o   49.670   3.3708   25.864   6.0454   73.476   2.9835 -47.61235 6.741549 
1 1 1  -10    1   24 o   49.217   3.1722   29.313   5.4085   69.121   3.3165 -39.80778 6.344358 
1 1 1  -10    1   25 o   39.448   2.7140   29.518   4.3237   49.378   3.2816 -19.86037 5.428019 
1 1 1  -10    1   26 o   46.510   2.7494   47.769   4.4162   45.250   3.2762 2.519043 5.498761 
1 1 1  -10    1   27 f   13.985   4.0325   13.778   5.5423   14.192   5.8590 -0.4147310 8.065022 
1 1 1  -10    1   28 o   48.164   3.4109   29.727   6.0965   66.601   3.0609 -36.87420 6.821741 
1 1 1  -10    1   29 o   24.243   3.7595   24.335   5.8585   24.150   4.7132 0.1849422 7.519059 
1 1 1  -10    1   30 o   23.914   4.2683   17.840   6.3790   29.989   5.6729 -12.14925 8.536585 
1 1 1  -10    1   31 o   13.821   3.9313   14.702   6.0480   12.939   5.0240 1.762560 7.862506 
1 1 1  -10    2    1 o  393.840   10.658  395.406   13.981  392.274   16.091 3.131866 21.31647 
1 1 1  -10    2    2 o  216.492   8.8752  ?   ?   216.492   8.8752      ?      ? 
1 1 1  -10    2    3 o  336.383   9.1032  340.600   11.909  332.167   13.771 8.433197 18.20631 
1 1 1  -10    2    4 o  258.236   7.2949  256.284   10.091  260.188   10.537 -3.904419 14.58988 
1 1 1  -10    2    5 o  219.119   6.0241  217.367   8.3189  220.872   8.7152 -3.505005 12.04820 
1 1 1  -10    2    6 o  154.940   4.5236  156.100   6.3877  153.779   6.4069 2.320557 9.047164 
1 1 1  -10    2    7 o  161.914   4.2430  158.531   5.0370  165.298   6.8294 -6.766891 8.486040 
1 1 1  -10    2    8 o  112.891   3.1006  109.789   3.3875  115.993   5.1942 -6.203262 6.201189 
1 1 1  -10    2    9 o  245.418   7.5091  245.418   7.5091  ?   ?       ?      ? 
1 1 1  -10    2   10 o   36.455   2.0266   36.455   2.0266  ?   ?       ?      ? 
1 1 1  -10    2   11 o   76.748   2.5628   76.748   2.5628  ?   ?       ?      ? 
1 1 1  -10    2   12 o   93.220   3.0762   93.220   3.0762  ?   ?       ?      ? 
1 1 1  -10    2   13 o  165.506   4.0201  173.607   4.9855  157.405   6.3078 16.20178 8.040109 
1 1 1  -10    2   14 o   87.898   2.1212   88.478   2.7568   87.318   3.2245 1.160660 4.242329 
1 1 1  -10    2   15 o   95.028   2.4564   92.969   3.2630   97.086   3.6727 -4.116730 4.912847 
1 1 1  -10    2   16 o   99.814   2.5809  100.412   3.7410   99.215   3.5567 1.197624 5.161882 
1 1 1  -10    2   17 o   45.704   1.5451   44.858   2.1500   46.551   2.2196 -1.693905 3.090163 
1 1 1  -10    2   18 o  161.243   4.5021  159.770   5.5388  162.717   7.0990 -2.947144 9.004152 
1 1 1  -10    2   19 o   86.580   5.5736   42.219   9.7677  130.941   5.3712 -88.72263 11.14713 
1 1 1  -10    2   20 o   37.397   3.0444   13.191   5.3419   61.603   2.9220 -48.41232 6.088827 
1 1 1  -10    2   21 o   91.808   3.6617   75.980   5.5513  107.635   4.7764 -31.65517 7.323337 
1 1 1  -10    2   22 o   22.233   2.4491   23.814   3.5834   20.652   3.3393 3.161665 4.898124 
1 1 1  -10    2   23 o   34.930   2.2621   31.807   3.3751   38.053   3.0127 -6.246111 4.524149 
1 1 1  -10    2   24 o   26.914   2.7834   10.747   4.7095   43.081   2.9681 -32.33355 5.566787 
1 1 1  -10    2   25 o   12.873   3.0739   10.358   4.4148   15.387   4.2784 -5.029406 6.147778 
1 1 1  -10    2   26 o   28.123   2.9574   12.310   5.1868   43.936   2.8431 -31.62616 5.914875 
1 1 1  -10    2   27 o   30.356   3.2599   16.860   5.8541   43.852   2.8703 -26.99217 6.519888 
1 1 1  -10    2   28 o   45.648   2.3957   42.661   3.6165   48.636   3.1432 -5.974190 4.791471 
1 1 1  -10    2   29 o   11.866   3.5170   13.792   5.5749   9.9392   4.2891 3.853103 7.033903 
1 1 1  -10    2   30 o   19.305   3.5461   13.051   5.8023   25.560   4.0785 -12.50870 7.092286 
1 1 1  -10    2   31 o   15.056   3.9807   14.597   6.1402   15.516   5.0679 -0.9192696 7.961480 
1 1 1  -10    3    1 o  320.053   9.0507  321.459   12.405  318.648   13.182 2.811432 18.10133 
1 1 1  -10    3    2 o  239.947   6.4087  242.601   8.3256  237.293   9.7451 5.307388 12.81732 
1 1 1  -10    3    3 o  256.465   7.1278  254.530   9.6827  258.399   10.463 -3.869400 14.25562 
1 1 1  -10    3    4 o  161.106   4.3963  161.953   5.8150  160.258   6.5951 1.694748 8.792560 
1 1 1  -10    3    5 o  252.659   6.8215  252.260   10.149  253.059   9.1179 -0.7987976 13.64307 
1 1 1  -10    3    6 o   51.131   1.5476   50.567   2.2758   51.695   2.0979 -1.127743 3.095240 
1 1 1  -10    3    7 o  126.157   3.3444  119.212   3.7541  133.101   5.5359 -13.88869 6.688807 
1 1 1  -10    3    8 o  105.776   3.0435  105.214   3.2132  106.339   5.1699 -1.125137 6.087089 
1 1 1  -10    3    9 o  253.125   6.7863  243.825   8.4614  262.425   10.612 -18.59999 13.57269 
1 1 1  -10    3   10 f   43.886   1.4666   43.886   1.4666  ?   ?       ?      ? 
1 1 1  -10    3   11 o  121.453   3.6645  121.453   3.6645  ?   ?       ?      ? 
1 1 1  -10    3   12 o   82.544   2.7208   82.544   2.7208  ?   ?       ?      ? 
1 1 1  -10    3   13 o   43.663   2.9222   43.663   2.9222  ?   ?       ?      ? 
1 1 1  -10    3   14 o  134.538   3.3456  135.997   4.0377  133.078   5.3356 2.918549 6.691179 
1 1 1  -10    3   15 o  100.405   2.6014   97.109   3.0133  103.702   4.2414 -6.593361 5.202785 
1 1 1  -10    3   16 o   21.193   1.4700   19.427   2.1037   22.960   2.0538 -3.532276 2.940036 
1 1 1  -10    3   17 o   27.006   1.6085   22.453   2.0841   31.559   2.4506 -9.106405 3.216972 
1 1 1  -10    3   18 o  121.859   3.3299  117.028   4.3852  126.689   5.0124 -9.661484 6.659874 
1 1 1  -10    3   19 o   83.681   2.3127   89.139   3.1466   78.222   3.3903 10.91670 4.625489 
1 1 1  -10    3   20 o   29.560   1.6429   30.014   2.1316   29.106   2.5005 0.9076691 3.285790 
1 1 1  -10    3   21 o   39.395   2.3796   40.336   3.5567   38.454   3.1621 1.881603 4.759112 
1 1 1  -10    3   22 o   33.319   2.7738   10.511   4.6945   56.127   2.9561 -45.61633 5.547681 
1 1 1  -10    3   23 o   45.258   2.1402   40.037   3.3026   50.479   2.7228 -10.44214 4.280316 
1 1 1  -10    3   24 o   16.006   2.8664   10.886   4.5828   21.126   3.4442 -10.23975 5.732728 
1 1 1  -10    3   25 o   11.212   3.1926   11.815   4.7405   10.610   4.2778 1.205379 6.385292 
1 1 1  -10    3   26 o   18.580   3.4051   15.965   5.5867   21.196   3.8945 -5.231476 6.810183 
1 1 1  -10    3   27 o   22.126   3.1147   20.718   5.1064   23.533   3.5680 -2.815765 6.229457 
1 1 1  -10    3   28 o   14.532   3.5337   12.979   5.3667   16.086   4.5986 -3.106362 7.067423 
1 1 1  -10    3   29 o   37.335   2.5589   36.077   4.1585   38.592   2.9831 -2.514091 5.117791 
1 1 1  -10    3   30 o   20.783   3.6218   16.253   5.9001   25.314   4.2021 -9.061213 7.243515 
1 1 1  -10    3   31 o   24.083   3.7002   17.930   6.2661   30.235   3.9372 -12.30544 7.400354 
1 1 1  -10    4    1 o  284.084   7.7754  284.492   10.345  283.677   11.611 0.8155518 15.55076 
1 1 1  -10    4    2 o  123.882   3.3740  125.465   4.4742  122.298   5.0515 3.166908 6.748034 
1 1 1  -10    4    3 o  165.981   4.7020  166.034   6.5552  165.927   6.7427 0.1067963 9.403907 
1 1 1  -10    4    4 o  204.767   5.9541  205.586   8.5244  203.947   8.3152 1.639313 11.90827 
1 1 1  -10    4    5 o  210.399   5.7836  206.973   7.8225  213.826   8.5210 -6.852402 11.56718 
1 1 1  -10    4    6 o  190.778   5.5814  189.894   7.8800  191.662   7.9066 -1.768036 11.16277 
1 1 1  -10    4    7 o  104.411   2.6456  100.463   3.1641  108.359   4.2409 -7.896469 5.291193 
1 1 1  -10    4    8 o  166.766   4.8181  164.208   5.0080  169.323   8.2326 -5.114807 9.636186 
1 1 1  -10    4    9 o  202.204   5.6007  199.962   5.9820  204.446   9.4703 -4.484390 11.20137 
1 1 1  -10    4   10 o   69.551   2.2337   69.551   2.2337  ?   ?       ?      ? 
1 1 1  -10    4   11 o   80.620   2.8665   80.620   2.8665  ?   ?       ?      ? 
1 1 1  -10    4   12 o   18.803   1.9460   18.803   1.9460  ?   ?       ?      ? 
1 1 1  -10    4   13 o   94.923   2.9650   94.923   2.9650  ?   ?       ?      ? 
1 1 1  -10    4   14 o   41.430   1.7043   41.430   1.7043  ?   ?       ?      ? 
1 1 1  -10    4   15 o  108.974   3.1934  100.838   4.0126  117.109   4.9690 -16.27103 6.386890 
1 1 1  -10    4   16 o   89.780   2.7000   94.106   3.0253   85.454   4.4730 8.652290 5.400041 
1 1 1  -10    4   17 o   77.442   1.9218   75.917   2.3908   78.967   3.0094 -3.049355 3.843507 
1 1 1  -10    4   18 o   75.483   2.3305   81.662   2.5456   69.304   3.9043 12.35805 4.660902 
1 1 1  -10    4   19 o  133.610   4.1419  133.165   6.6599  134.055   4.9262 -0.8895874 8.283830 
1 1 1  -10    4   20 o   90.461   2.5331   89.754   3.3578   91.169   3.7936 -1.414360 5.066223 
1 1 1  -10    4   21 o   56.088   1.8712   55.129   2.3587   57.047   2.9056 -1.917912 3.742487 
1 1 1  -10    4   22 o   20.697   2.4272   18.145   3.7934   23.250   3.0290 -5.104914 4.854331 
1 1 1  -10    4   23 f   58.438   4.8022   20.431   7.9282   96.444   5.4209 -76.01282 9.604338 
1 1 1  -10    4   24 o   72.451   3.0958   64.741   5.0344   80.162   3.6043 -15.42049 6.191625 
1 1 1  -10    4   25 o   22.279   2.8744   11.827   4.8877   32.732   3.0262 -20.90485 5.748709 
1 1 1  -10    4   26 o   17.763   3.8964   17.840   6.2917   17.686   4.5979 0.1538963 7.792737 
1 1 1  -10    4   27 o   15.944   3.4167   14.316   5.2753   17.572   4.3434 -3.255625 6.833330 
1 1 1  -10    4   28 o   50.143   2.4680   51.544   3.9219   48.742   2.9971 2.801716 4.935925 
1 1 1  -10    4   29 o   24.905   3.1647   29.174   4.3131   20.636   4.6323 8.537634 6.329382 
1 1 1  -10    4   30 o   54.095   3.0326   55.137   4.5556   53.054   4.0041 2.082867 6.065184 
1 1 1  -10    4   31 f   38.678   3.8477   39.358   6.5241   37.997   4.0812 1.360790 7.695463 
1 1 1  -10    5    1 o   83.811   2.8280   81.503   3.8782   86.120   4.1170 -4.617340 5.655950 
1 1 1  -10    5    2 o  143.345   4.4092  142.972   5.5411  143.718   6.8600 -0.7458954 8.818379 
1 1 1  -10    5    3 o  246.055   7.0685  245.517   10.266  246.592   9.7196 -1.074997 14.13690 
1 1 1  -10    5    4 o  232.512   6.8172  233.070   9.7440  231.953   9.5369 1.117737 13.63440 
1 1 1  -10    5    5 o   87.062   2.5653   86.251   3.6310   87.873   3.6248 -1.621864 5.130628 
1 1 1  -10    5    6 f  288.013   8.3121  288.692   11.607  287.335   11.901 1.356842 16.62429 
1 1 1  -10    5    7 o  113.730   2.6941  104.182   3.3588  123.278   4.2132 -19.09620 5.388177 
1 1 1  -10    5    8 o   73.602   2.0282   71.759   2.3242   75.445   3.3246 -3.685516 4.056440 
1 1 1  -10    5    9 o   96.306   2.6627   95.702   2.9902   96.911   4.4065 -1.208954 5.325302 
1 1 1  -10    5   10 o  135.799   3.8157  132.183   3.9195  139.415   6.5480 -7.232010 7.631393 
1 1 1  -10    5   11 o  101.609   3.1667  101.609   3.1667  ?   ?       ?      ? 
1 1 1  -10    5   12 o  122.988   3.8711  122.988   3.8711  ?   ?       ?      ? 
1 1 1  -10    5   13 o  180.828   5.4128  180.828   5.4128  ?   ?       ?      ? 
1 1 1  -10    5   14 o   91.038   3.6783   91.038   3.6783  ?   ?       ?      ? 
1 1 1  -10    5   15 o   34.479   1.3412   33.579   1.7059   35.379   2.0699 -1.799927 2.682336 
1 1 1  -10    5   16 o   60.769   1.5964   59.468   2.1663   62.070   2.3454 -2.601677 3.192783 
1 1 1  -10    5   17 o  157.485   4.7325  166.289   4.9087  148.680   8.0927 17.60925 9.465074 
1 1 1  -10    5   18 o  140.391   3.8057  142.988   4.8021  137.793   5.9053 5.194733 7.611320 
1 1 1  -10    5   19 o   57.680   1.7943   57.924   2.3933   57.437   2.6740 0.4869881 3.588657 
1 1 1  -10    5   20 o   44.245   1.6942   43.718   2.2372   44.773   2.5448 -1.054256 3.388381 
1 1 1  -10    5   21 o   33.651   1.6663   32.170   2.0947   35.132   2.5920 -2.961784 3.332604 
1 1 1  -10    5   22 o   30.786   1.6122   28.973   2.2211   32.599   2.3373 -3.626896 3.224335 
1 1 1  -10    5   23 o   49.722   1.8808   49.544   2.1200   49.900   3.1072 -0.3558426 3.761561 
1 1 1  -10    5   24 o   32.609   1.9182   31.036   2.6372   34.183   2.7862 -3.147186 3.836427 
1 1 1  -10    5   25 o   10.013   3.0554   11.735   4.8037   8.2916   3.7770 3.443327 6.110751 
1 1 1  -10    5   26 o   12.991   3.7252   14.370   5.9520   11.612   4.4813 2.758279 7.450427 
1 1 1  -10    5   27 o   38.900   2.4554   39.023   3.8716   38.777   3.0211 0.2457008 4.910795 
1 1 1  -10    5   28 o   25.987   3.5048   20.036   6.0396   31.937   3.5579 -11.90068 7.009639 
1 1 1  -10    5   29 o   31.922   3.6153   18.499   6.5384   45.344   3.0874 -26.84538 7.230652 
1 1 1  -10    5   30 o   64.166   4.9936   34.419   9.0055   93.912   4.3181 -59.49277 9.987212 
1 1 1  -10    5   31 o   42.524   3.7116   31.208   6.5752   53.839   3.4455 -22.63017 7.423254 
1 1 1  -10    6    1 o   77.270   2.4796   78.852   3.4124   75.687   3.5986 3.165382 4.959245 
1 1 1  -10    6    2 o  147.296   5.0045  147.615   7.2562  146.977   6.8939 0.6376648 10.00892 
1 1 1  -10    6    3 o  196.822   5.5488  197.321   7.5179  196.324   8.1632 0.9970856 11.09756 
1 1 1  -10    6    4 o  158.250   4.8849  154.034   6.4890  162.466   7.3034 -8.432022 9.769711 
1 1 1  -10    6    5 o  145.845   4.5032  142.745   6.1609  148.944   6.5696 -6.198212 9.006453 
1 1 1  -10    6    6 o  219.435   7.0558  211.679   9.0581  227.191   10.821 -15.51198 14.11161 
1 1 1  -10    6    7 f   72.586   1.8976   69.610   2.2965   75.562   3.0216 -5.952019 3.795223 
1 1 1  -10    6    8 o   67.480   1.9168   64.000   2.2813   70.960   3.0810 -6.959831 3.833666 
1 1 1  -10    6    9 o   86.930   2.4531   87.721   2.4837   86.139   4.2310 1.581886 4.906153 
1 1 1  -10    6   10 o  135.770   3.7888  135.002   3.8097  136.538   6.5504 -1.535995 7.577652 
1 1 1  -10    6   11 o   72.030   2.4407   72.030   2.4407  ?   ?       ?      ? 
1 1 1  -10    6   12 o  127.360   3.7304  127.360   3.7304  ?   ?       ?      ? 
1 1 1  -10    6   13 o  127.684   4.2886  127.684   4.2886  ?   ?       ?      ? 
1 1 1  -10    6   14 f   29.183   2.0285   29.183   2.0285  ?   ?       ?      ? 
1 1 1  -10    6   15 o   52.535   2.1284   52.535   2.1284  ?   ?       ?      ? 
1 1 1  -10    6   16 o   16.476   2.7707   17.308   3.3010   15.644   4.4508 1.664104 5.541318 
1 1 1  -10    6   17 o   51.128   1.6133   50.920   2.1177   51.336   2.4344 -0.4154472 3.226571 
1 1 1  -10    6   18 o  111.317   2.7037  111.184   3.3643  111.450   4.2334 -0.2659836 5.407373 
1 1 1  -10    6   19 o  127.499   3.5883  127.269   5.6948  127.728   4.3671 -0.4587936 7.176509 
1 1 1  -10    6   20 o   89.741   2.3018   89.338   2.9206   90.143   3.5585 -0.8048019 4.603572 
1 1 1  -10    6   21 f  104.521   3.1841  103.687   3.8995  105.355   5.0346 -1.667740 6.368146 
1 1 1  -10    6   22 o   35.109   1.7611   32.344   2.2903   37.874   2.6759 -5.529541 3.522177 
1 1 1  -10    6   23 o   14.944   2.9680   15.166   4.1687   14.722   4.2260 0.4436941 5.936082 
1 1 1  -10    6   24 o   57.119   1.9216   58.548   2.2412   55.689   3.1220 2.859303 3.843138 
1 1 1  -10    6   25 o   14.656   3.0989   13.396   4.1784   15.916   4.5775 -2.519775 6.197794 
1 1 1  -10    6   26 o   35.295   1.9756   37.500   2.3981   33.089   3.1402 4.410355 3.951133 
1 1 1  -10    6   27 o   13.489   3.2559   14.561   4.4469   12.418   4.7569 2.143410 6.511775 
1 1 1  -10    6   28 o   22.476   3.0668   11.997   5.3019   32.955   3.0839 -20.95732 6.133541 
1 1 1  -10    6   29 o   43.200   4.1377   40.991   7.5714   45.410   3.3402 -4.419266 8.275441 
1 1 1  -10    6   30 o   44.512   2.8259   44.931   4.2650   44.093   3.7084 0.8381767 5.651769 
1 1 1  -10    6   31 f   26.182   3.7880   28.899   5.7270   23.464   4.9596 5.435009 7.575993 
1 1 1  -10    7    1 o   36.849   2.2006   36.418   3.1834   37.279   3.0393 -0.8608017 4.401282 
1 1 1  -10    7    2 o   74.210   2.4903   76.364   3.2937   72.056   3.7360 4.307869 4.980571 
1 1 1  -10    7    3 o  199.539   6.5417  206.323   9.5478  192.754   8.9453 13.56966 13.08347 
1 1 1  -10    7    4 o  180.394   5.4673  179.665   7.9343  181.124   7.5241 -1.459122 10.93455 
1 1 1  -10    7    5 o  189.225   6.6826  187.854   9.4209  190.596   9.4803 -2.742279 13.36527 
1 1 1  -10    7    6 o   92.095   2.9325   91.725   3.6368   92.464   4.6013 -0.7394028 5.864955 
1 1 1  -10    7    7 o  141.393   4.0163  134.987   4.0968  147.798   6.9093 -12.81140 8.032573 
1 1 1  -10    7    8 o  171.341   5.5280  167.448   5.4316  175.234   9.6298 -7.785919 11.05602 
1 1 1  -10    7    9 o   79.417   2.6161   77.997   2.6577   80.837   4.5069 -2.839424 5.232152 
1 1 1  -10    7   10 o  217.811   7.2827  215.555   6.6992  220.067   12.933 -4.512222 14.56535 
1 1 1  -10    7   11 o   87.427   2.6111   88.068   2.8986   86.786   4.3438 1.282150 5.222107 
1 1 1  -10    7   12 o   24.122   2.0585   24.122   2.0585  ?   ?       ?      ? 
1 1 1  -10    7   13 o   91.898   2.9734   91.898   2.9734  ?   ?       ?      ? 
1 1 1  -10    7   14 o  146.913   4.4936  146.913   4.4936  ?   ?       ?      ? 
1 1 1  -10    7   15 o   45.977   2.0104   45.977   2.0104  ?   ?       ?      ? 
1 1 1  -10    7   16 o  115.343   3.5511  115.343   3.5511  ?   ?       ?      ? 
1 1 1  -10    7   17 o   88.877   2.3083   94.759   2.7480   82.995   3.7095 11.76434 4.616506 
1 1 1  -10    7   18 o  110.474   3.2003   97.923   4.4335  123.025   4.6165 -25.10174 6.400612 
1 1 1  -10    7   19 o   97.166   2.5940  102.199   2.9749   92.133   4.2503 10.06654 5.187951 
1 1 1  -10    7   20 o   97.722   2.6862   99.687   3.2574   95.757   4.2723 3.930672 5.372477 
1 1 1  -10    7   21 o   52.921   1.8055   52.955   2.4507   52.887   2.6522 0.6755829E-01 3.611079 
1 1 1  -10    7   22 o   49.368   1.8659   48.592   2.8708   50.143   2.3841 -1.551331 3.731707 
1 1 1  -10    7   23 o   53.795   1.8944   55.635   2.6278   51.956   2.7296 3.679852 3.788896 
1 1 1  -10    7   24 o   27.422   2.0384   28.139   2.4947   26.705   3.2244 1.434570 4.076805 
1 1 1  -10    7   25 f   12.403   3.1360   11.461   4.4273   13.344   4.4427 -1.883550 6.272087 
1 1 1  -10    7   26 o   32.942   2.0425   29.089   2.7481   36.796   3.0224 -7.706367 4.084953 
1 1 1  -10    7   27 o   14.618   3.2744   11.626   4.5942   17.610   4.6670 -5.984473 6.548874 
1 1 1  -10    7   28 o   30.165   2.9560   32.097   4.1456   28.233   4.2150 3.864597 5.911979 
1 1 1  -10    7   29 o   24.165   3.3772   14.530   5.6521   33.801   3.6981 -19.27121 6.754427 
1 1 1  -10    7   30 o   24.849   3.5215   19.084   5.8415   30.614   3.9344 -11.52978 7.042929 
1 1 1  -10    7   31 o   19.134   3.8939   17.721   5.9307   20.546   5.0474 -2.825253 7.787741 
1 1 1  -10    8    1 o  212.785   7.5529  212.021   10.801  213.549   10.560 -1.528427 15.10571 
1 1 1  -10    8    2 o   95.173   2.7881   95.776   3.8975   94.570   3.9879 1.205559 5.576196 
1 1 1  -10    8    3 o   65.045   2.3375   63.480   3.5701   66.610   3.0184 -3.130093 4.675042 
1 1 1  -10    8    4 o   46.175   1.8737   45.452   2.4491   46.897   2.8362 -1.444748 3.747333 
1 1 1  -10    8    5 f   68.289   2.3687   67.448   3.4400   69.129   3.2572 -1.680298 4.737401 
1 1 1  -10    8    6 o  117.621   3.7744  113.697   4.7264  121.545   5.8861 -7.848015 7.548888 
1 1 1  -10    8    7 o  119.353   3.4140  112.299   3.9766  126.407   5.5505 -14.10822 6.827949 
1 1 1  -10    8    8 o   42.429   1.7149   41.874   1.7031   42.983   2.9770 -1.109352 3.429723 
1 1 1  -10    8    9 o   91.085   2.8912   91.810   2.8528   90.360   5.0297 1.449631 5.782439 
1 1 1  -10    8   10 o   48.442   1.9746   49.701   1.7664   47.183   3.5321 2.517868 3.949172 
1 1 1  -10    8   11 o  105.942   2.6647  107.236   3.1537  104.647   4.2961 2.588409 5.329375 
1 1 1  -10    8   12 f   42.007   1.8198   42.007   1.8198  ?   ?       ?      ? 
1 1 1  -10    8   13 o   38.100   1.9601   38.100   1.9601  ?   ?       ?      ? 
1 1 1  -10    8   14 o   80.820   2.5790   80.820   2.5790  ?   ?       ?      ? 
1 1 1  -10    8   15 o   92.664   3.8154   92.664   3.8154  ?   ?       ?      ? 
1 1 1  -10    8   16 o   74.478   2.3778   74.478   2.3778  ?   ?       ?      ? 
1 1 1  -10    8   17 o   71.449   2.3272   71.449   2.3272  ?   ?       ?      ? 
1 1 1  -10    8   18 f   41.280   1.7442   40.827   2.1003   41.733   2.7854 -0.9063416 3.488456 
1 1 1  -10    8   19 o   68.654   2.0686   67.998   2.6788   69.310   3.1528 -1.311455 4.137127 
1 1 1  -10    8   20 f   17.033   2.3700   14.499   3.5725   19.566   3.1152 -5.066869 4.739937 
1 1 1  -10    8   21 o   64.600   1.8526   64.160   2.3490   65.039   2.8653 -0.8783646 3.705112 
1 1 1  -10    8   22 o   60.181   1.8357   58.356   2.1917   62.005   2.9454 -3.649078 3.671386 
1 1 1  -10    8   23 o   46.837   1.7125   47.204   2.1769   46.471   2.6442 0.7332306 3.425040 
1 1 1  -10    8   24 o   50.867   1.8238   50.801   2.3087   50.933   2.8240 -0.1318092 3.647577 
1 1 1  -10    8   25 o   22.129   2.6621   21.174   3.2531   23.084   4.2148 -1.909575 5.324208 
1 1 1  -10    8   26 o   41.862   2.0265   46.292   2.3200   37.432   3.3232 8.859554 4.052928 
1 1 1  -10    8   27 o   26.138   2.4384   24.007   3.1807   28.270   3.6967 -4.263468 4.876710 
1 1 1  -10    8   28 o   43.033   2.6878   43.078   3.5325   42.988   4.0520 0.8969879E-01 5.375612 
1 1 1  -10    8   29 o   16.067   3.8793   16.152   5.7570   15.982   5.2011 0.1698895 7.758529 
1 1 1  -10    8   30 o   19.801   3.7803   14.359   5.6959   25.243   4.9719 -10.88328 7.560646 
1 1 1  -10    9    1 f   79.052   2.5624   77.993   3.2580   80.110   3.9559 -2.117615 5.124841 
1 1 1  -10    9    2 o   79.626   2.8863   80.110   4.1887   79.143   3.9722 0.9674072 5.772661 
1 1 1  -10    9    3 o   72.510   2.5960   72.258   3.4791   72.763   3.8538 -0.5041580 5.191935 
1 1 1  -10    9    4 o  115.382   3.2777  117.203   4.3350  113.562   4.9175 3.641739 6.555445 
1 1 1  -10    9    5 o   68.966   2.4129   68.645   3.2402   69.286   3.5761 -0.6402893 4.825706 
1 1 1  -10    9    6 o  131.248   4.0861  130.688   4.9787  131.809   6.4806 -1.121231 8.172297 
1 1 1  -10    9    7 o   48.193   1.6692   44.901   1.8618   51.484   2.7711 -6.583511 3.338459 
1 1 1  -10    9    8 o   50.722   1.8502   49.710   1.7267   51.734   3.2728 -2.024254 3.700398 
1 1 1  -10    9    9 o   30.186   1.9214   29.296   1.9128   31.075   3.3328 -1.779558 3.842718 
1 1 1  -10    9   10 o  108.180   3.3861  109.327   3.3115  107.033   5.9072 2.293732 6.772121 
1 1 1  -10    9   11 f  118.563   3.8488  119.122   3.7583  118.003   6.7177 1.119019 7.697537 
1 1 1  -10    9   12 o   35.235   1.9775   35.517   1.9984   34.954   3.4130 0.5632935 3.955006 
1 1 1  -10    9   13 o   32.254   2.1271   32.254   2.1271  ?   ?       ?      ? 
1 1 1  -10    9   14 o   61.280   2.1661   61.280   2.1661  ?   ?       ?      ? 
1 1 1  -10    9   15 o   70.630   2.3281   70.630   2.3281  ?   ?       ?      ? 
1 1 1  -10    9   16 o   20.821   2.7245   20.821   2.7245  ?   ?       ?      ? 
1 1 1  -10    9   17 o   51.808   2.1932   51.808   2.1932  ?   ?       ?      ? 
1 1 1  -10    9   18 o   41.942   3.6911   41.942   3.6911  ?   ?       ?      ? 
1 1 1  -10    9   19 o  105.650   2.6168  109.730   3.1345  101.571   4.1910 8.159554 5.233512 
1 1 1  -10    9   20 o  142.763   3.5308  142.222   4.5433  143.304   5.4059 -1.082336 7.061538 
1 1 1  -10    9   21 o   88.975   2.3905   90.185   2.9449   87.764   3.7663 2.421394 4.780920 
1 1 1  -10    9   22 o   80.794   2.4021   79.791   2.6268   81.798   4.0224 -2.006363 4.804163 
1 1 1  -10    9   23 o   60.507   1.8626   61.664   2.2154   59.351   2.9950 2.312714 3.725293 
1 1 1  -10    9   24 o   77.677   2.4972   77.575   3.5975   77.778   3.4644 -0.2033386 4.994403 
1 1 1  -10    9   25 o   20.396   2.6693   15.755   4.1856   25.037   3.3137 -9.281583 5.338525 
1 1 1  -10    9   26 f   52.868   1.8594   52.092   2.2735   53.645   2.9428 -1.552288 3.718745 
1 1 1  -10    9   27 o   11.656   3.1532   8.8916   3.9734   14.420   4.8973 -5.528675 6.306451 
1 1 1  -10    9   28 o   14.447   3.2109   10.907   4.5026   17.987   4.5789 -7.080188 6.421825 
1 1 1  -10    9   29 o   38.493   2.4848   37.459   3.8805   39.527   3.1046 -2.067802 4.969559 
1 1 1  -10    9   30 o   15.825   3.8147   13.334   5.6811   18.315   5.0924 -4.981483 7.629337 
1 1 1  -10   10    1 o   16.270   3.5018   17.377   5.5986   15.162   4.2079 2.215496 7.003653 
1 1 1  -10   10    2 o   61.610   2.1369   62.261   3.0432   60.960   3.0007 1.301094 4.273779 
1 1 1  -10   10    3 o   20.663   2.5085   21.025   3.8568   20.301   3.2086 0.7236156 5.016999 
1 1 1  -10   10    4 o   92.101   2.8720   88.831   3.5797   95.371   4.4923 -6.539902 5.744094 
1 1 1  -10   10    5 o  152.414   5.0858  150.709   7.2141  154.119   7.1708 -3.410660 10.17170 
1 1 1  -10   10    6 o  116.779   3.8739  116.213   5.5709  117.345   5.3845 -1.132301 7.747762 
1 1 1  -10   10    7 o  104.835   2.9077  103.044   2.9628  106.626   5.0040 -3.582542 5.815328 
1 1 1  -10   10    8 o  156.640   3.7237  158.708   4.4592  154.573   5.9648 4.134964 7.447386 
1 1 1  -10   10    9 o   81.713   2.6653   80.409   2.5010   83.017   4.7076 -2.608063 5.330676 
1 1 1  -10   10   10 o   58.073   1.9541   59.129   2.1511   57.017   3.2630 2.112598 3.908248 
1 1 1  -10   10   11 o  133.102   4.3226  134.328   3.9960  131.877   7.6662 2.451340 8.645161 
1 1 1  -10   10   12 o   67.004   2.3637   66.064   2.2161   67.944   4.1758 -1.880241 4.727401 
1 1 1  -10   10   13 o   63.894   2.2327   63.894   2.2327  ?   ?       ?      ? 
1 1 1  -10   10   14 o   14.606   3.6078   14.606   3.6078  ?   ?       ?      ? 
1 1 1  -10   10   15 o   69.768   2.0642   69.768   2.0642  ?   ?       ?      ? 
1 1 1  -10   10   16 o   55.377   1.9749   55.377   1.9749  ?   ?       ?      ? 
1 1 1  -10   10   17 o   19.599   3.1483   19.599   3.1483  ?   ?       ?      ? 
1 1 1  -10   10   18 o   38.783   2.1265   38.783   2.1265  ?   ?       ?      ? 
1 1 1  -10   10   19 o   65.373   2.3883   65.373   2.3883  ?   ?       ?      ? 
1 1 1  -10   10   20 o   38.659   1.7931   33.182   2.6253   44.136   2.4432 -10.95346 3.586255 
1 1 1  -10   10   21 o   55.778   2.1850   58.222   3.3474   53.334   2.8093 4.887913 4.370059 
1 1 1  -10   10   22 o   65.813   2.0785   60.041   2.8558   71.585   3.0208 -11.54410 4.156971 
1 1 1  -10   10   23 f   33.730   1.9692   37.021   2.0815   30.439   3.3433 6.582109 3.938342 
1 1 1  -10   10   24 o   64.681   2.0452   64.089   2.4089   65.274   3.3057 -1.185463 4.090313 
1 1 1  -10   10   25 o   36.552   1.9495   31.713   2.6351   41.392   2.8738 -9.679518 3.898997 
1 1 1  -10   10   26 o   57.366   2.0768   57.095   2.3848   57.637   3.4008 -0.5422592 4.153670 
1 1 1  -10   10   27 o   30.849   2.1553   26.659   3.0244   35.038   3.0716 -8.378483 4.310646 
1 1 1  -10   10   28 o   14.137   3.0494   18.142   4.2005   10.132   4.4218 8.010392 6.098888 
1 1 1  -10   10   29 o   29.120   3.4181   22.115   5.8775   36.126   3.4911 -14.01124 6.836127 
1 1 1  -10   10   30 o   14.242   3.8120   15.091   5.6959   13.392   5.0677 1.699635 7.623949 
1 1 1  -10   11    1 o   95.743   3.1687   95.085   4.3683   96.401   4.5913 -1.315575 6.337356 
1 1 1  -10   11    2 o   69.718   2.3488   69.457   3.1167   69.980   3.5148 -0.5226440 4.697650 
1 1 1  -10   11    3 o  119.762   3.5913  121.779   4.5719  117.745   5.5397 4.033508 7.182647 
1 1 1  -10   11    4 o   69.193   2.2765   70.338   3.0636   68.048   3.3681 2.289825 4.553021 
1 1 1  -10   11    5 o   37.113   2.3724   36.207   3.5160   38.018   3.1860 -1.810677 4.744765 
1 1 1  -10   11    6 o   41.136   2.0443   41.924   3.1831   40.348   2.5659 1.575573 4.088545 
1 1 1  -10   11    7 o   64.305   1.7794   64.181   2.2342   64.428   2.7700 -0.2461777 3.558736 
1 1 1  -10   11    8 o  125.826   3.4647  123.934   3.4465  127.717   6.0115 -3.782845 6.929352 
1 1 1  -10   11    9 o   96.877   2.4275   96.840   2.5815   96.914   4.1117 -0.7420349E-01 4.854909 
1 1 1  -10   11   10 o   65.891   1.7565   66.468   2.2640   65.315   2.6862 1.152969 3.513019 
1 1 1  -10   11   11 o   65.624   2.3290   65.247   2.2112   66.000   4.0997 -0.7531052 4.657977 
1 1 1  -10   11   12 o  130.289   4.1545  132.144   3.8361  128.434   7.3706 3.710098 8.309059 
1 1 1  -10   11   13 o  116.612   3.5298  116.612   3.5298  ?   ?       ?      ? 
1 1 1  -10   11   14 o   53.454   2.1241   53.454   2.1241  ?   ?       ?      ? 
1 1 1  -10   11   15 o   77.361   2.4862   77.361   2.4862  ?   ?       ?      ? 
1 1 1  -10   11   16 o   60.683   2.1117   60.683   2.1117  ?   ?       ?      ? 
1 1 1  -10   11   17 o   97.382   3.1039   97.382   3.1039  ?   ?       ?      ? 
1 1 1  -10   11   18 o   38.033   2.2531   38.033   2.2531  ?   ?       ?      ? 
1 1 1  -10   11   19 f   53.400   2.1768   53.400   2.1768  ?   ?       ?      ? 
1 1 1  -10   11   20 o   24.461   2.8611   24.461   2.8611  ?   ?       ?      ? 
1 1 1  -10   11   21 o   34.830   1.8413   35.496   2.3843   34.164   2.8065 1.331825 3.682566 
1 1 1  -10   11   22 o   69.589   2.1077   69.339   2.6907   69.840   3.2448 -0.5017242 4.215309 
1 1 1  -10   11   23 o   18.351   2.9741   19.125   4.0108   17.576   4.3927 1.549360 5.948263 
1 1 1  -10   11   24 o   13.790   3.1784   13.529   4.3686   14.052   4.6178 -0.5224943 6.356803 
1 1 1  -10   11   25 o   32.287   2.0149   31.226   2.5475   33.348   3.1224 -2.121843 4.029773 
1 1 1  -10   11   26 o   24.641   2.4624   23.889   3.1676   25.392   3.7710 -1.503763 4.924869 
1 1 1  -10   11   27 o   24.736   2.5074   23.634   3.1906   25.838   3.8689 -2.204008 5.014831 
1 1 1  -10   11   28 o   12.649   3.3743   11.731   4.5431   13.566   4.9902 -1.834695 6.748535 
1 1 1  -10   11   29 o   15.138   3.9707   18.096   6.2913   12.179   4.8463 5.916543 7.941493 
1 1 1  -10   12    1 o   88.634   2.7847   86.257   4.0877   91.011   3.7827 -4.753860 5.569408 
1 1 1  -10   12    2 o   25.921   2.9410   26.550   3.6346   25.292   4.6246 1.258354 5.881932 
1 1 1  -10   12    3 o   90.999   2.8967   90.980   4.0657   91.019   4.1271 -0.3892517E-01 5.793323 
1 1 1  -10   12    4 o   50.229   2.1983   48.589   3.0059   51.869   3.2084 -3.279446 4.396524 
1 1 1  -10   12    5 f   28.449   2.1969   28.461   3.4607   28.437   2.7072 0.2423668E-01 4.393754 
1 1 1  -10   12    6 f  120.186   3.8196  119.206   5.7532  121.166   5.0257 -1.959686 7.639218 
1 1 1  -10   12    7 o  105.728   3.0498  105.711   3.3128  105.745   5.1215 -0.3446960E-01 6.099556 
1 1 1  -10   12    8 o   59.276   1.7321   58.828   2.0603   59.725   2.7850 -0.8967972 3.464269 
1 1 1  -10   12    9 o   76.904   2.4328   75.914   2.4453   77.894   4.2065 -1.980324 4.865558 
1 1 1  -10   12   10 o  165.842   4.7746  163.640   4.8735  168.044   8.2119 -4.403809 9.549169 
1 1 1  -10   12   11 o   74.534   2.3575   70.468   2.4929   78.600   4.0021 -8.131805 4.715028 
1 1 1  -10   12   12 o   49.823   2.0566   51.447   2.3228   48.198   3.3946 3.249355 4.113248 
1 1 1  -10   12   13 o   66.575   2.2378   59.852   2.3951   73.299   3.7809 -13.44691 4.475693 
1 1 1  -10   12   14 o   55.677   2.5344   55.677   2.5344  ?   ?       ?      ? 
1 1 1  -10   12   15 o   32.422   2.4724   32.422   2.4724  ?   ?       ?      ? 
1 1 1  -10   12   16 o   17.864   2.9643   17.864   2.9643  ?   ?       ?      ? 
1 1 1  -10   12   17 o   60.137   2.8090   60.137   2.8090  ?   ?       ?      ? 
1 1 1  -10   12   18 f   51.708   2.2614   51.708   2.2614  ?   ?       ?      ? 
1 1 1  -10   12   19 o   74.841   2.7071   74.841   2.7071  ?   ?       ?      ? 
1 1 1  -10   12   20 o   16.739   4.0553   16.739   4.0553  ?   ?       ?      ? 
1 1 1  -10   12   21 o   18.580   4.1855   18.580   4.1855  ?   ?       ?      ? 
1 1 1  -10   12   22 o   61.260   2.4367   61.260   2.4367  ?   ?       ?      ? 
1 1 1  -10   12   23 o   25.049   2.2997   21.899   3.4897   28.199   2.9962 -6.300320 4.599432 
1 1 1  -10   12   24 o   47.117   1.9146   46.879   2.3210   47.355   3.0455 -0.4761009 3.829134 
1 1 1  -10   12   25 o   51.727   2.1840   50.795   3.3391   52.659   2.8160 -1.864399 4.368007 
1 1 1  -10   12   26 o   26.484   2.5087   25.905   3.0023   27.063   4.0200 -1.158054 5.017394 
1 1 1  -10   12   27 o   16.679   3.4789   14.540   4.6228   18.818   5.2001 -4.277586 6.957847 
1 1 1  -10   12   28 f   28.879   2.3993   26.336   3.1961   31.423   3.5792 -5.087019 4.798538 
1 1 1  -10   12   29 o   11.318   3.3955   9.2672   4.4199   13.368   5.1558 -4.101064 6.791038 
1 1 1  -10   13    1 o   65.018   2.4282   65.350   3.4304   64.686   3.4377 0.6646805 4.856481 
1 1 1  -10   13    2 o   60.290   2.3228   63.187   3.1509   57.394   3.4137 5.793125 4.645623 
1 1 1  -10   13    3 o   76.992   2.4648   76.614   3.6073   77.370   3.3598 -0.7563934 4.929574 
1 1 1  -10   13    4 o   36.165   2.3787   37.066   3.2272   35.263   3.4953 1.803009 4.757326 
1 1 1  -10   13    5 o   88.948   2.7370   87.734   3.9853   90.161   3.7526 -2.427193 5.474018 
1 1 1  -10   13    6 o   59.007   2.1912   59.081   3.2657   58.933   2.9225 0.1476669 4.382478 
1 1 1  -10   13    7 o   76.082   2.2209   75.965   2.4907   76.200   3.6778 -0.2353668 4.441855 
1 1 1  -10   13    8 o   47.057   1.6340   46.906   2.0126   47.207   2.5747 -0.3013344 3.267933 
1 1 1  -10   13    9 o  103.818   3.0378  103.503   3.1677  104.134   5.1845 -0.6309204 6.075602 
1 1 1  -10   13   10 o  149.150   4.6374  149.702   4.6984  148.599   7.9967 1.102707 9.274817 
1 1 1  -10   13   11 o  148.246   4.7736  149.565   4.3738  146.926   8.4864 2.639053 9.547233 
1 1 1  -10   13   12 f   56.503   1.7239   56.752   2.1686   56.254   2.6804 0.4976425 3.447835 
1 1 1  -10   13   13 o   44.886   2.0883   45.523   2.1906   44.249   3.5560 1.273560 4.176621 
1 1 1  -10   13   14 o   34.708   2.2332   34.708   2.2332  ?   ?       ?      ? 
1 1 1  -10   13   15 o   56.460   1.9665   56.460   1.9665  ?   ?       ?      ? 
1 1 1  -10   13   16 o   79.771   2.8102   79.771   2.8102  ?   ?       ?      ? 
1 1 1  -10   13   17 o   45.027   2.1455   45.027   2.1455  ?   ?       ?      ? 
1 1 1  -10   13   18 o   31.913   2.2464   31.913   2.2464  ?   ?       ?      ? 
1 1 1  -10   13   19 o   26.014   2.5893   26.014   2.5893  ?   ?       ?      ? 
1 1 1  -10   13   20 o   33.303   2.3775   33.303   2.3775  ?   ?       ?      ? 
1 1 1  -10   13   21 o   31.298   2.7251   31.298   2.7251  ?   ?       ?      ? 
1 1 1  -10   13   22 o   38.300   2.6012   38.300   2.6012  ?   ?       ?      ? 
1 1 1  -10   13   23 o   12.933   4.2380   12.933   4.2380  ?   ?       ?      ? 
1 1 1  -10   13   24 o   60.072   2.0682   60.179   2.7375   59.965   3.1010 0.2136841 4.136418 
1 1 1  -10   13   25 o   14.665   3.4432   13.790   4.7741   15.541   4.9628 -1.750670 6.886300 
1 1 1  -10   13   26 o   25.761   2.6328   26.105   3.4525   25.417   3.9757 0.6877155 5.265501 
1 1 1  -10   13   27 o   20.239   3.2373   20.804   4.2506   19.673   4.8840 1.131060 6.474658 
1 1 1  -10   13   28 o   13.223   3.4468   11.821   4.7099   14.625   5.0336 -2.803552 6.893525 
1 1 1  -10   14    1 o   46.117   2.3614   47.620   3.2737   44.614   3.4040 3.005661 4.722781 
1 1 1  -10   14    2 o   92.647   3.0854   91.226   4.3990   94.067   4.3275 -2.841385 6.170778 
1 1 1  -10   14    3 o   30.018   2.9133   30.363   4.2073   29.673   4.0307 0.6899548 5.826521 
1 1 1  -10   14    4 o   39.495   2.2345   40.674   3.4155   38.317   2.8820 2.357109 4.468945 
1 1 1  -10   14    5 o   31.704   2.5756   30.322   4.0920   33.086   3.1290 -2.764221 5.151222 
1 1 1  -10   14    6 o   48.888   2.2830   48.528   3.3246   49.248   3.1297 -0.7203751 4.566019 
1 1 1  -10   14    7 o  121.424   3.3995  121.038   3.6934  121.810   5.7084 -0.7718353 6.799048 
1 1 1  -10   14    8 o   48.365   1.9397   48.591   2.0936   48.138   3.2660 0.4528313 3.879442 
1 1 1  -10   14    9 o   25.040   2.9824   28.294   2.3164   21.786   5.4967 6.508612 5.964812 
1 1 1  -10   14   10 o   13.897   3.4823   12.325   4.0545   15.468   5.6627 -3.142465 6.964582 
1 1 1  -10   14   11 o   34.213   2.2743   34.439   2.3125   33.988   3.9169 0.4506226 4.548611 
1 1 1  -10   14   12 o   60.494   2.0197   60.276   2.2537   60.713   3.3523 -0.4370003 4.039464 
1 1 1  -10   14   13 o  110.005   3.6973  110.504   3.7009  109.506   6.4018 0.9981918 7.394614 
1 1 1  -10   14   14 o   17.678   3.3812   17.678   3.3812  ?   ?       ?      ? 
1 1 1  -10   14   15 o   19.232   3.5975   19.232   3.5975  ?   ?       ?      ? 
1 1 1  -10   14   16 o   66.967   2.5976   66.967   2.5976  ?   ?       ?      ? 
1 1 1  -10   14   17 o   75.032   2.5592   75.032   2.5592  ?   ?       ?      ? 
1 1 1  -10   14   18 o   40.259   3.0142   40.259   3.0142  ?   ?       ?      ? 
1 1 1  -10   14   19 o   45.040   2.2578   45.040   2.2578  ?   ?       ?      ? 
1 1 1  -10   14   20 o   36.695   2.5964   36.695   2.5964  ?   ?       ?      ? 
1 1 1  -10   14   21 o   14.269   4.5961   14.269   4.5961  ?   ?       ?      ? 
1 1 1  -10   14   22 o   26.907   3.1823   26.907   3.1823  ?   ?       ?      ? 
1 1 1  -10   14   23 o   11.388   4.6045   11.388   4.6045  ?   ?       ?      ? 
1 1 1  -10   14   24 o   18.485   4.5065   18.485   4.5065  ?   ?       ?      ? 
1 1 1  -10   14   25 o   17.741   3.1149   15.078   4.8434   20.403   3.9182 -5.325038 6.229819 
1 1 1  -10   14   26 o   38.160   2.2772   40.365   2.6341   35.955   3.7153 4.410206 4.554341 
1 1 1  -10   14   27 o   16.180   3.6687   15.188   5.0324   17.173   5.3397 -1.985030 7.337381 
1 1 1  -10   14   28 o   11.189   3.3781   11.697   4.7720   10.681   4.7826 1.015901 6.756105 
1 1 1  -10   15    1 o   62.296   2.4751   59.701   3.5903   64.892   3.4080 -5.191658 4.950222 
1 1 1  -10   15    2 o   12.862   3.7882   14.348   5.6690   11.377   5.0263 2.971065 7.576373 
1 1 1  -10   15    3 o   22.743   3.7143   23.902   5.2744   21.583   5.2310 2.318657 7.428525 
1 1 1  -10   15    4 o   17.827   4.0299   18.081   5.8171   17.573   5.5787 0.5081596 8.059797 
1 1 1  -10   15    5 o   41.616   2.3737   40.314   3.5292   42.918   3.1754 -2.604336 4.747429 
1 1 1  -10   15    6 o   69.174   1.9219   69.050   2.2843   69.298   3.0915 -0.2481003 3.843856 
1 1 1  -10   15    7 o   14.144   3.1088   17.209   3.8557   11.079   4.8778 6.129470 6.217654 
1 1 1  -10   15    8 f   18.466   3.1592   20.763   3.1988   16.169   5.4489 4.593496 6.318407 
1 1 1  -10   15    9 o   21.067   3.1953   25.676   2.7649   16.459   5.7616 9.217043 6.390661 
1 1 1  -10   15   10 o   16.127   3.4191   15.778   3.7797   16.475   5.6987 -0.6970787 6.838242 
1 1 1  -10   15   11 o   27.810   2.5059   27.344   2.4531   28.276   4.3705 -0.9325256 5.011829 
1 1 1  -10   15   12 o   48.717   2.1444   48.073   2.2808   49.362   3.6320 -1.288994 4.288797 
1 1 1  -10   15   13 o   56.384   2.1594   55.405   2.4034   57.363   3.5882 -1.957420 4.318706 
1 1 1  -10   15   14 o   31.927   2.0233   32.422   2.1866   31.432   3.4050 0.9896736 4.046601 
1 1 1  -10   15   15 o   35.572   2.3763   35.572   2.3763  ?   ?       ?      ? 
1 1 1  -10   15   16 o   36.381   2.4098   36.381   2.4098  ?   ?       ?      ? 
1 1 1  -10   15   17 o   50.660   2.4778   50.660   2.4778  ?   ?       ?      ? 
1 1 1  -10   15   18 o   48.799   2.4521   48.799   2.4521  ?   ?       ?      ? 
1 1 1  -10   15   19 o   44.407   2.3891   44.407   2.3891  ?   ?       ?      ? 
1 1 1  -10   15   20 o   48.782   3.2935   48.782   3.2935  ?   ?       ?      ? 
1 1 1  -10   15   21 o   31.012   3.0017   31.012   3.0017  ?   ?       ?      ? 
1 1 1  -10   15   22 o   17.390   4.7441   17.390   4.7441  ?   ?       ?      ? 
1 1 1  -10   15   23 o   16.171   4.8946   16.171   4.8946  ?   ?       ?      ? 
1 1 1  -10   15   24 o   10.810   4.5842   10.810   4.5842  ?   ?       ?      ? 
1 1 1  -10   15   25 o   11.274   4.6272   11.274   4.6272  ?   ?       ?      ? 
1 1 1  -10   15   26 o   46.488   2.5512   46.488   2.5512  ?   ?       ?      ? 
1 1 1  -10   15   27 o   12.110   3.5814   10.424   4.6961   13.797   5.4086 -3.372880 7.162824 
1 1 1  -10   16    1 o   39.802   2.4910   39.325   3.9132   40.279   3.0835 -0.9538956 4.982085 
1 1 1  -10   16    2 o   41.592   2.4342   40.672   3.5994   42.512   3.2780 -1.840141 4.868333 
1 1 1  -10   16    3 o   16.388   4.0613   15.825   5.9013   16.952   5.5813 -1.127576 8.122562 
1 1 1  -10   16    4 o   29.630   3.2141   34.725   4.1510   24.536   4.9083 10.18929 6.428224 
1 1 1  -10   16    5 o   74.940   2.6607   72.674   3.7938   77.205   3.7316 -4.530144 5.321462 
1 1 1  -10   16    6 o   83.486   2.3682   85.838   2.5386   81.135   3.9987 4.702400 4.736440 
1 1 1  -10   16    7 o   68.621   2.0500   63.450   2.5898   73.792   3.1786 -10.34172 4.100065 
1 1 1  -10   16    8 f   25.382   2.5587   24.944   2.9494   25.820   4.1821 -0.8756886 5.117490 
1 1 1  -10   16    9 o   50.287   1.9540   51.003   2.1553   49.570   3.2600 1.433594 3.908048 
1 1 1  -10   16   10 o   30.721   2.3498   29.853   2.4809   31.590   3.9914 -1.737476 4.699651 
1 1 1  -10   16   11 o   60.034   2.1403   60.918   2.4341   59.150   3.5211 1.767754 4.280541 
1 1 1  -10   16   12 o   21.221   2.5952   19.416   3.8465   23.026   3.4849 -3.609831 5.190360 
1 1 1  -10   16   13 o   52.712   2.1922   53.301   2.2673   52.122   3.7526 1.179287 4.384366 
1 1 1  -10   16   14 o   51.032   2.1525   51.742   2.1989   50.322   3.7011 1.419453 4.305048 
1 1 1  -10   16   15 o   36.003   2.5524   36.003   2.5524  ?   ?       ?      ? 
1 1 1  -10   16   16 o   60.229   2.4927   60.229   2.4927  ?   ?       ?      ? 
1 1 1  -10   16   17 o   22.347   3.4066   22.347   3.4066  ?   ?       ?      ? 
1 1 1  -10   16   18 o   32.294   2.7452   32.294   2.7452  ?   ?       ?      ? 
1 1 1  -10   16   19 o   31.213   2.9868   31.213   2.9868  ?   ?       ?      ? 
1 1 1  -10   16   20 o   23.380   3.7026   23.380   3.7026  ?   ?       ?      ? 
1 1 1  -10   16   21 o   13.680   4.8613   13.680   4.8613  ?   ?       ?      ? 
1 1 1  -10   16   22 o   24.343   3.3700   24.343   3.3700  ?   ?       ?      ? 
1 1 1  -10   16   23 o   33.836   3.6636   33.836   3.6636  ?   ?       ?      ? 
1 1 1  -10   16   24 o   17.419   4.9534   17.419   4.9534  ?   ?       ?      ? 
1 1 1  -10   16   25 o   13.371   5.3120   13.371   5.3120  ?   ?       ?      ? 
1 1 1  -10   16   26 o   10.675   4.8103   10.675   4.8103  ?   ?       ?      ? 
1 1 1  -10   17    1 o   47.477   3.4590   46.572   6.1852   48.382   3.0990 -1.809582 6.918083 
1 1 1  -10   17    2 o   76.262   4.0098   74.353   6.2537   78.171   5.0205 -3.817802 8.019595 
1 1 1  -10   17    3 o   33.671   3.0560   36.536   4.6683   30.806   3.9453 5.729244 6.112092 
1 1 1  -10   17    4 f   17.190   3.7598   21.541   5.5567   12.840   5.0664 8.701035 7.519681 
1 1 1  -10   17    5 o   52.889   2.2883   55.621   3.2079   50.158   3.2642 5.463314 4.576649 
1 1 1  -10   17    6 o   29.067   2.2994   29.639   2.7493   28.495   3.6864 1.143669 4.598722 
1 1 1  -10   17    7 o   40.531   1.8892   40.625   2.1815   40.437   3.0852 0.1878166 3.778494 
1 1 1  -10   17    8 o   28.046   2.4380   30.916   2.4875   25.176   4.1938 5.740122 4.876047 
1 1 1  -10   17    9 o   19.472   3.1909   21.004   3.3699   17.939   5.4196 3.064558 6.381876 
1 1 1  -10   17   10 o   24.341   2.9534   20.439   3.8416   28.243   4.4870 -7.804432 5.906898 
1 1 1  -10   17   11 o   68.308   2.2624   69.825   2.6785   66.790   3.6469 3.034096 4.524845 
1 1 1  -10   17   12 o   28.387   2.7319   28.199   2.7858   28.574   4.7003 -0.3745041 5.463828 
1 1 1  -10   17   13 o   46.892   1.8987   48.451   2.2856   45.333   3.0327 3.117661 3.797495 
1 1 1  -10   17   14 o   44.533   2.3468   45.654   2.3805   43.412   4.0452 2.241745 4.693684 
1 1 1  -10   17   15 o   16.115   4.5218   16.115   4.5218  ?   ?       ?      ? 
1 1 1  -10   17   16 o   15.633   4.6482   15.633   4.6482  ?   ?       ?      ? 
1 1 1  -10   17   17 o   45.728   2.6471   45.728   2.6471  ?   ?       ?      ? 
1 1 1  -10   17   18 o   55.892   2.4253   55.892   2.4253  ?   ?       ?      ? 
1 1 1  -10   17   19 o   45.933   2.6374   45.933   2.6374  ?   ?       ?      ? 
1 1 1  -10   17   20 o   25.641   3.5218   25.641   3.5218  ?   ?       ?      ? 
1 1 1  -10   17   21 o   12.508   5.0773   12.508   5.0773  ?   ?       ?      ? 
1 1 1  -10   17   22 o   33.309   3.6994   33.309   3.6994  ?   ?       ?      ? 
1 1 1  -10   17   23 o   30.454   3.7787   30.454   3.7787  ?   ?       ?      ? 
1 1 1  -10   17   24 o   14.611   5.3943   14.611   5.3943  ?   ?       ?      ? 
1 1 1  -10   17   25 o   11.552   4.9491   11.552   4.9491  ?   ?       ?      ? 
1 1 1  -10   18    1 o   20.352   4.9284   22.608   8.3160   18.097   5.2915 4.511854 9.856784 
1 1 1  -10   18    2 o   26.602   4.5362   27.075   5.8448   26.130   6.9388 0.9447975 9.072394 
1 1 1  -10   18    3 o   37.105   3.5873   38.466   6.3048   35.743   3.4243 2.722649 7.174679 
1 1 1  -10   18    4 o   59.622   3.5307   59.402   6.3625   59.842   3.0632 -0.4401741 7.061463 
1 1 1  -10   18    5 o   43.252   2.7523   42.144   2.3570   44.360   4.9745 -2.215954 5.504622 
1 1 1  -10   18    6 o   21.201   4.6378   21.887   6.0614   20.514   7.0211 1.372885 9.275578 
1 1 1  -10   18    7 o   31.481   3.5873   34.646   3.1888   28.317   6.4270 6.328566 7.174635 
1 1 1  -10   18    8 o   12.174   3.7558   11.160   4.5812   13.188   5.9530 -2.027949 7.511697 
1 1 1  -10   18    9 o   21.164   4.1688   19.648   4.4747   22.681   7.0352 -3.033367 8.337674 
1 1 1  -10   18   10 o   25.546   3.8741   27.101   2.8803   23.991   7.1930 3.110235 7.748218 
1 1 1  -10   18   11 o   12.978   3.8137   11.536   4.5297   14.421   6.1367 -2.884939 7.627445 
1 1 1  -10   18   12 o   36.648   2.3994   36.406   2.3918   36.889   4.1604 -0.4828453 4.798886 
1 1 1  -10   18   13 o   39.971   2.3948   40.150   2.7453   39.792   3.9247 0.3584671 4.789527 
1 1 1  -10   18   14 o   58.861   1.8926   60.124   2.1497   57.598   3.1156 2.526073 3.785284 
1 1 1  -10   18   15 o   31.087   3.0336   31.087   3.0336  ?   ?       ?      ? 
1 1 1  -10   18   16 o   22.713   4.1063   22.713   4.1063  ?   ?       ?      ? 
1 1 1  -10   18   17 o   25.091   2.9254   25.091   2.9254  ?   ?       ?      ? 
1 1 1  -10   18   18 o   13.991   4.8858   13.991   4.8858  ?   ?       ?      ? 
1 1 1  -10   18   19 o   13.235   4.8342   13.235   4.8342  ?   ?       ?      ? 
1 1 1  -10   18   20 o   23.028   4.3973   23.028   4.3973  ?   ?       ?      ? 
1 1 1  -10   18   21 o   22.463   3.7386   22.463   3.7386  ?   ?       ?      ? 
1 1 1  -10   18   22 o   18.977   5.3513   18.977   5.3513  ?   ?       ?      ? 
1 1 1  -10   18   23 o   21.548   5.3470   21.548   5.3470  ?   ?       ?      ? 
1 1 1  -10   18   24 o   11.929   5.0519   11.929   5.0519  ?   ?       ?      ? 
1 1 1  -10   19    1 o   33.975   5.2096   35.139   8.3319   32.811   6.2560 2.327419 10.41913 
1 1 1  -10   19    2 o   25.158   4.7857   28.584   6.2586   21.732   7.2415 6.851364 9.571346 
1 1 1  -10   19    3 o   34.714   4.3296   33.916   7.9674   35.512   3.3918 -1.595524 8.659266 
1 1 1  -10   19    4 f   63.242   3.2298   64.746   3.8128   61.738   5.2143 3.007633 6.459538 
1 1 1  -10   19    5 o   74.325   3.3861   75.297   2.9417   73.353   6.0998 1.944099 6.772112 
1 1 1  -10   19    6 o   57.119   1.9571   58.544   2.2957   55.694   3.1702 2.849476 3.914143 
1 1 1  -10   19    7 o   25.769   2.9975   29.990   3.2123   21.547   5.0618 8.443743 5.995043 
1 1 1  -10   19    8 o   71.425   3.0518   72.248   2.5408   70.602   5.5497 1.645271 6.103624 
1 1 1  -10   19    9 o   27.377   3.8567   29.771   3.2402   24.982   6.9998 4.788651 7.713356 
1 1 1  -10   19   10 o   25.634   3.9381   25.935   3.0317   25.334   7.2694 0.6013985 7.876200 
1 1 1  -10   19   11 o   63.820   2.6077   63.543   2.6463   64.098   4.4942 -0.5546913 5.215433 
1 1 1  -10   19   12 o   22.125   3.4018   20.362   3.7170   23.889   5.6984 -3.526249 6.803504 
1 1 1  -10   19   13 o   18.548   3.9085   18.442   4.8613   18.654   6.1216 -0.2119274 7.817009 
1 1 1  -10   19   14 o   15.338   3.6933   16.309   4.5052   14.367   5.8536 1.942225 7.386580 
1 1 1  -10   19   15 o   32.917   3.1428   32.917   3.1428  ?   ?       ?      ? 
1 1 1  -10   19   16 o   26.738   3.6056   26.738   3.6056  ?   ?       ?      ? 
1 1 1  -10   19   17 o   32.563   2.5790   32.563   2.5790  ?   ?       ?      ? 
1 1 1  -10   19   18 o   15.707   5.0897   15.707   5.0897  ?   ?       ?      ? 
1 1 1  -10   19   19 o   10.474   4.4913   10.474   4.4913  ?   ?       ?      ? 
1 1 1  -10   19   20 o   16.355   5.2725   16.355   5.2725  ?   ?       ?      ? 
1 1 1  -10   19   21 o   28.978   4.1161   28.978   4.1161  ?   ?       ?      ? 
1 1 1  -10   19   22 o   11.380   4.5608   11.380   4.5608  ?   ?       ?      ? 
1 1 1  -10   19   23 o   49.374   2.7441   49.374   2.7441  ?   ?       ?      ? 
1 1 1  -10   20    1 o   18.863   4.9296   16.096   6.5684   21.631   7.3527 -5.535345 9.859273 
1 1 1  -10   20    2 o   29.134   5.5590   31.046   8.5674   27.222   7.0859 3.824202 11.11800 
1 1 1  -10   20    3 o   19.945   4.9153   18.649   6.6019   21.241   7.2840 -2.592625 9.830629 
1 1 1  -10   20    4 o   18.751   5.2178   17.821   7.6160   19.680   7.1342 -1.859219 10.43554 
1 1 1  -10   20    5 o   16.006   3.5669   15.766   4.7866   16.247   5.2897 -0.4813423 7.133881 
1 1 1  -10   20    6 o   48.868   2.9349   49.364   2.7938   48.372   5.1623 0.9910545 5.869841 
1 1 1  -10   20    7 o   45.753   2.7196   45.087   2.5228   46.419   4.8187 -1.331741 5.439111 
1 1 1  -10   20    8 o   32.740   3.4838   32.892   3.3225   32.588   6.1245 0.3041306 6.967654 
1 1 1  -10   20    9 o   11.518   3.3426   10.949   4.4081   12.087   5.0261 -1.137784 6.685293 
1 1 1  -10   20   10 f   40.823   2.1372   41.854   2.5705   39.791   3.4151 2.062954 4.274440 
1 1 1  -10   20   11 o   35.533   3.0391   36.726   2.8344   34.340   5.3769 2.385147 6.078245 
1 1 1  -10   20   12 o   14.707   3.8143   15.701   5.0042   13.713   5.7579 1.988801 7.628608 
1 1 1  -10   20   13 o   17.482   3.9205   18.769   4.9293   16.194   6.0978 2.575371 7.840993 
1 1 1  -10   20   14 o   22.935   3.5020   22.075   3.6193   23.795   5.9964 -1.719593 7.004006 
1 1 1  -10   20   15 o   10.386   4.5511   10.386   4.5511  ?   ?       ?      ? 
1 1 1  -10   20   16 o   31.104   3.3536   31.104   3.3536  ?   ?       ?      ? 
1 1 1  -10   20   17 o   19.331   4.3128   19.331   4.3128  ?   ?       ?      ? 
1 1 1  -10   20   18 o   18.846   4.2115   18.846   4.2115  ?   ?       ?      ? 
1 1 1  -10   20   19 o   21.911   4.6621   21.911   4.6621  ?   ?       ?      ? 
1 1 1  -10   20   20 o   11.541   4.7064   11.541   4.7064  ?   ?       ?      ? 
1 1 1  -10   20   21 o   25.069   4.5774   25.069   4.5774  ?   ?       ?      ? 
1 1 1  -10   21    1 o   20.067   5.3631   16.866   7.5539   23.267   7.6152 -6.401520 10.72622 
1 1 1  -10   21    2 o   33.875   3.6053   30.682   6.3946   37.067   3.3317 -6.384434 7.210508 
1 1 1  -10   21    3 o   29.889   5.4959   27.940   8.7104   31.837   6.7043 -3.897533 10.99173 
1 1 1  -10   21    4 o   11.806   3.4359   11.472   4.5335   12.140   5.1643 -0.6681776 6.871858 
1 1 1  -10   21    5 f   31.473   3.7396   30.975   3.6697   31.970   6.5169 -0.9949379 7.479107 
1 1 1  -10   21    6 o   34.762   3.2520   32.069   2.9262   37.455   5.8085 -5.386177 6.503933 
1 1 1  -10   21    7 o   28.841   2.9391   31.344   3.4821   26.339   4.7359 5.004963 5.878248 
1 1 1  -10   21    8 o   23.665   3.8924   28.636   3.2436   18.694   7.0769 9.941917 7.784803 
1 1 1  -10   21    9 o   24.811   4.0760   26.204   3.8232   23.418   7.1999 2.786060 8.152035 
1 1 1  -10   21   10 o   13.444   4.1074   11.782   4.8176   15.106   6.6540 -3.323843 8.214891 
1 1 1  -10   21   11 o   28.186   2.4452   31.084   2.9631   25.287   3.8905 5.796892 4.890379 
1 1 1  -10   21   12 o   13.318   3.8228   13.370   5.0944   13.265   5.7012 0.1051493 7.645631 
1 1 1  -10   21   13 o   39.987   2.6427   41.149   2.8923   38.826   4.4237 2.322578 5.285312 
1 1 1  -10   21   14 o   38.900   2.5173   38.879   2.6922   38.922   4.2544 -0.4314423E-01 5.034651 
1 1 1  -10   21   15 o   40.886   4.1402   40.886   4.1402  ?   ?       ?      ? 
1 1 1  -10   21   16 o   15.823   5.3496   15.823   5.3496  ?   ?       ?      ? 
1 1 1  -10   21   17 o   17.976   5.0447   17.976   5.0447  ?   ?       ?      ? 
1 1 1  -10   21   18 o   18.969   4.1762   18.969   4.1762  ?   ?       ?      ? 
1 1 1  -10   21   19 o   19.256   3.8646   19.256   3.8646  ?   ?       ?      ? 
1 1 1  -10   22    1 o   17.679   5.2870   17.049   7.6399   18.310   7.3103 -1.261818 10.57397 
1 1 1  -10   22    2 o   18.572   5.0936   21.177   8.4653   15.966   5.6673 5.211788 10.18724 
1 1 1  -10   22    3 o   17.470   4.9546   16.591   6.7219   18.349   7.2808 -1.758377 9.909270 
1 1 1  -10   22    4 o   29.135   2.8158   28.403   3.7024   29.867   4.2435 -1.464228 5.631598 
1 1 1  -10   22    5 o   15.719   4.1604   16.610   5.1337   14.829   6.5484 1.780742 8.320862 
1 1 1  -10   22    6 o   22.843   3.4516   27.104   3.8816   18.583   5.7085 8.520966 6.903185 
1 1 1  -10   22    7 o   20.515   4.9543   18.907   6.6199   22.123   7.3727 -3.216242 9.908572 
1 1 1  -10   22    8 o   20.023   3.5953   16.971   5.0526   23.074   5.1163 -6.103550 7.190629 
1 1 1  -10   22    9 o   16.436   4.4163   15.054   5.3156   17.818   7.0539 -2.764611 8.832500 
1 1 1  -10   22   10 o   14.679   4.3801   11.155   4.8908   18.204   7.2677 -7.048969 8.760118 
1 1 1  -10   22   11 f   12.929   3.7567   13.468   5.0970   12.390   5.5202 1.077600 7.513489 
1 1 1  -10   22   12 o   14.468   3.5664   15.392   5.1270   13.544   4.9588 1.847985 7.132719 
1 1 1  -10   22   13 o   18.128   4.0090   19.091   5.0101   17.166   6.2599 1.925117 8.017957 
1 1 1  -10   22   14 o   23.588   3.6258   24.792   3.6517   22.384   6.2650 2.408484 7.251552 
1 1 1  -10   22   15 o   13.386   5.1200   13.386   5.1200  ?   ?       ?      ? 
1 1 1  -10   22   16 o   10.402   4.6195   10.402   4.6195  ?   ?       ?      ? 
1 1 1  -10   22   17 o   23.491   4.8875   23.491   4.8875  ?   ?       ?      ? 
1 1 1  -10   23    1 o   20.812   5.1619   24.006   7.3738   17.618   7.2254 6.388016 10.32371 
1 1 1  -10   23    2 o   20.756   4.7447   18.174   8.0024   23.338   5.0998 -5.164001 9.489326 
1 1 1  -10   23    3 o   15.055   4.3070   14.711   5.4128   15.400   6.7009 -0.6889458 8.613989 
1 1 1  -10   23    4 o   13.589   4.0519   13.153   5.0065   14.025   6.3723 -0.8717384 8.103738 
1 1 1  -10   23    5 o   20.747   3.8048   21.475   4.9090   20.019   5.8144 1.456141 7.609563 
1 1 1  -10   23    6 o   13.630   4.2337   12.561   5.4201   14.699   6.5053 -2.138781 8.467361 
1 1 1  -10   23    7 o   31.654   2.7547   32.638   3.4467   30.671   4.2980 1.966728 5.509333 
1 1 1  -10   23    8 o   22.236   4.4206   23.280   4.7478   21.192   7.4583 2.087595 8.841273 
1 1 1  -10   23    9 o   18.532   4.5198   17.231   5.2387   19.834   7.3667 -2.603245 9.039502 
1 1 1  -10   23   10 o   21.304   4.1057   24.332   3.6453   18.276   7.3580 6.056534 8.211479 
1 1 1  -10   23   11 o   33.212   3.2318   33.015   4.3348   33.409   4.7944 -0.3942680 6.463500 
1 1 1  -10   23   12 o   44.190   2.6089   43.199   2.9864   45.180   4.2785 -1.981071 5.217726 
1 1 1  -10   23   13 o   21.491   3.4050   22.711   4.3964   20.270   5.2007 2.440392 6.810007 
1 1 1   -9  -30    1 o   25.454   4.1004   25.944   6.8499   24.964   4.5092 0.9792461 8.200852 
1 1 1   -9  -30    2 o   18.702   4.4480   22.915   7.0982   14.489   5.3624 8.425806 8.896031 
1 1 1   -9  -30    3 o   15.988   4.2617   13.753   6.1813   18.223   5.8686 -4.470203 8.523421 
1 1 1   -9  -29    1 o   23.172   4.2743   19.606   6.9521   26.738   4.9746 -7.131729 8.548594 
1 1 1   -9  -29    2 o   14.684   4.1793   17.133   6.7589   12.235   4.9177 4.897954 8.358640 
1 1 1   -9  -29    3 o   13.130   3.6295   14.054   5.3157   12.206   4.9433 1.847183 7.258988 
1 1 1   -9  -29    4 o   13.012   4.0415   14.715   6.5111   11.310   4.7897 3.404613 8.083011 
1 1 1   -9  -29    5 o   18.105   4.6054   20.651   7.4251   15.560   5.4504 5.090590 9.210848 
1 1 1   -9  -29    6 o   16.549   4.1888   14.212   6.3826   18.885   5.4265 -4.672747 8.377574 
1 1 1   -9  -28    1 o   23.125   4.0496   23.758   6.8224   22.493   4.3649 1.265741 8.099236 
1 1 1   -9  -28    2 o   15.346   4.1438   15.820   6.5866   14.872   5.0300 0.9480124 8.287547 
1 1 1   -9  -28    3 o   23.910   4.3924   24.258   7.2840   23.561   4.9109 0.6971302 8.784849 
1 1 1   -9  -28    4 o   22.636   4.1757   19.022   7.1730   26.250   4.2772 -7.227543 8.351413 
1 1 1   -9  -28    5 o   32.493   2.7520   31.394   3.9875   33.592   3.7939 -2.198416 5.503979 
1 1 1   -9  -28    6 o   22.163   3.6371   22.188   5.0709   22.139   5.2153 0.4930305E-01 7.274153 
1 1 1   -9  -28    7 o   18.531   4.3531   16.732   6.9142   20.330   5.2905 -3.598650 8.706100 
1 1 1   -9  -28    8 o   15.840   4.3507   17.312   7.0200   14.369   5.1414 2.942982 8.701344 
1 1 1   -9  -27    1 o   39.396   2.0893   37.695   3.1750   41.097   2.7167 -3.402222 4.178607 
1 1 1   -9  -27    2 o   17.920   4.4122   20.269   6.9827   15.571   5.3955 4.698421 8.824368 
1 1 1   -9  -27    3 o   33.614   3.5844   33.704   6.2097   33.525   3.5819 0.1791382 7.168708 
1 1 1   -9  -27    4 o   18.493   4.5184   20.277   7.2526   16.709   5.3909 3.568335 9.036722 
1 1 1   -9  -27    5 o   23.109   4.2435   24.926   7.2196   21.291   4.4617 3.634657 8.487055 
1 1 1   -9  -27    6 o   21.220   3.9902   17.454   6.9310   24.986   3.9558 -7.531664 7.980430 
1 1 1   -9  -27    7 o   32.216   3.7744   32.242   6.5774   32.190   3.7044 0.5222321E-01 7.548853 
1 1 1   -9  -27    8 o   21.649   3.7278   19.982   5.5854   23.315   4.9385 -3.333193 7.455540 
1 1 1   -9  -27    9 o   15.301   4.3895   16.670   6.9818   13.933   5.3221 2.736893 8.778980 
1 1 1   -9  -27   10 o   12.590   3.8438   12.090   5.7927   13.090   5.0541 -0.9999886 7.687597 
1 1 1   -9  -26    1 o   27.470   3.2266   25.942   5.5313   28.997   3.3240 -3.055866 6.453266 
1 1 1   -9  -26    2 o   46.055   2.5423   48.295   4.2573   43.815   2.7800 4.479645 5.084592 
1 1 1   -9  -26    3 o   21.260   3.9951   21.997   6.5240   20.524   4.6131 1.472971 7.990220 
1 1 1   -9  -26    4 o   36.046   2.7541   36.529   4.6621   35.563   2.9334 0.9663391 5.508172 
1 1 1   -9  -26    5 o   17.978   3.7389   19.661   5.3759   16.295   5.1978 3.366119 7.477796 
1 1 1   -9  -26    6 o   32.436   2.9756   37.284   4.5512   27.587   3.8345 9.696886 5.951251 
1 1 1   -9  -26    7 o   17.451   4.2625   22.968   7.1107   11.935   4.7024 11.03269 8.524930 
1 1 1   -9  -26    8 o   23.891   4.1073   21.855   7.2144   25.926   3.9285 -4.071125 8.214661 
1 1 1   -9  -26    9 o   16.068   3.8154   15.527   5.5690   16.609   5.2167 -1.082087 7.630713 
1 1 1   -9  -26   10 f   12.728   3.5472   15.760   5.5521   9.6972   4.4164 6.062614 7.094369 
1 1 1   -9  -26   11 o   21.523   4.4621   22.245   7.4753   20.801   4.8745 1.444284 8.924200 
1 1 1   -9  -26   12 o   24.788   6.1335   25.028   7.6944   24.547   9.5537 0.4817219 12.26693 
1 1 1   -9  -25    1 o   16.263   3.7549   15.126   5.8902   17.399   4.6588 -2.273149 7.509883 
1 1 1   -9  -25    2 o   61.543   2.0896   60.354   3.2435   62.731   2.6354 -2.376556 4.179196 
1 1 1   -9  -25    3 o   18.438   4.1553   15.816   6.2119   21.060   5.5207 -5.244354 8.310581 
1 1 1   -9  -25    4 o   14.684   3.5718   13.973   5.0994   15.394   5.0028 -1.421111 7.143654 
1 1 1   -9  -25    5 o   27.086   3.3704   26.312   5.9137   27.861   3.2352 -1.548820 6.740842 
1 1 1   -9  -25    6 o   11.826   3.6220   13.955   5.8907   9.6965   4.2160 4.258661 7.243972 
1 1 1   -9  -25    7 o   29.922   2.9286   30.776   4.7000   29.069   3.4951 1.707357 5.857152 
1 1 1   -9  -25    8 o   16.951   3.7307   20.337   5.7039   13.565   4.8102 6.772391 7.461354 
1 1 1   -9  -25    9 o   24.275   3.3241   23.184   5.4753   25.366   3.7709 -2.182129 6.648219 
1 1 1   -9  -25   10 o   29.950   2.7842   31.020   4.3126   28.880   3.5225 2.140068 5.568344 
1 1 1   -9  -25   11 o   12.561   3.8629   12.037   5.1204   13.085   5.7853 -1.048184 7.725801 
1 1 1   -9  -25   12 o   15.688   5.0287   13.534   6.1629   17.841   7.9479 -4.306422 10.05739 
1 1 1   -9  -25   13 o   16.462   5.2681   13.453   6.1477   19.472   8.5568 -6.019631 10.53626 
1 1 1   -9  -24    1 o   23.753   3.3812   26.909   5.1700   20.597   4.3590 6.312008 6.762360 
1 1 1   -9  -24    2 o   42.911   2.4020   42.304   4.1008   43.517   2.5023 -1.213753 4.803975 
1 1 1   -9  -24    3 o   44.388   1.8924   43.575   2.9344   45.201   2.3905 -1.625328 3.784817 
1 1 1   -9  -24    4 o   20.847   3.7396   21.787   6.1540   19.908   4.2506 1.879578 7.479293 
1 1 1   -9  -24    5 o   20.060   3.0727   20.532   4.5192   19.588   4.1645 0.9445267 6.145434 
1 1 1   -9  -24    6 o   66.065   2.4543   69.101   4.0966   63.028   2.7041 6.073425 4.908596 
1 1 1   -9  -24    7 o   23.210   3.3839   22.508   5.7907   23.912   3.5032 -1.403685 6.767870 
1 1 1   -9  -24    8 o   13.196   3.6390   14.591   5.6077   11.801   4.6394 2.789323 7.278090 
1 1 1   -9  -24    9 o   30.505   2.4991   30.578   4.1161   30.431   2.8356 0.1470051 4.998287 
1 1 1   -9  -24   10 o   15.189   4.0763   18.067   5.7920   12.311   5.7373 5.756489 8.152591 
1 1 1   -9  -24   11 o   22.171   4.0997   22.644   5.0098   21.697   6.4909 0.9471264 8.199391 
1 1 1   -9  -24   12 o   24.916   4.4854   22.256   5.5452   27.576   7.0518 -5.319866 8.970858 
1 1 1   -9  -24   13 o   31.987   4.1214   40.120   3.6424   23.854   7.3943 16.26647 8.242780 
1 1 1   -9  -24   14 o   18.086   4.8483   14.190   6.1124   21.983   7.5274 -7.792665 9.696568 
1 1 1   -9  -24   15 o   16.051   5.0232   16.994   6.9520   15.109   7.2527 1.884902 10.04645 
1 1 1   -9  -23    1 o   56.519   2.3238   55.235   3.9348   57.804   2.4733 -2.568626 4.647603 
1 1 1   -9  -23    2 o   34.932   2.5313   35.496   4.2994   34.368   2.6732 1.127186 5.062685 
1 1 1   -9  -23    3 o   37.692   2.4338   39.060   4.2025   36.323   2.4563 2.736221 4.867675 
1 1 1   -9  -23    4 o   64.032   2.6923   62.320   4.7509   65.744   2.5344 -3.424488 5.384611 
1 1 1   -9  -23    5 o   46.281   2.2586   48.243   3.7656   44.319   2.4953 3.924179 4.517290 
1 1 1   -9  -23    6 o   49.024   1.7832   49.885   2.7419   48.164   2.2807 1.721310 3.566464 
1 1 1   -9  -23    7 o   32.557   2.3891   33.941   3.7452   31.174   2.9674 2.767418 4.778261 
1 1 1   -9  -23    8 o   30.057   2.2245   30.186   3.3504   29.928   2.9271 0.2584152 4.448917 
1 1 1   -9  -23    9 o   45.749   2.0322   47.915   3.2934   43.583   2.3818 4.331417 4.064415 
1 1 1   -9  -23   10 o   30.998   3.7749   36.248   3.6127   25.748   6.6294 10.50020 7.549870 
1 1 1   -9  -23   11 o   14.025   3.9173   15.853   5.6458   12.196   5.4319 3.657947 7.834551 
1 1 1   -9  -23   12 o   10.863   3.6443   9.9111   4.6319   11.814   5.6275 -1.902914 7.288616 
1 1 1   -9  -23   13 o   13.420   4.0431   12.748   5.3542   14.092   6.0596 -1.343353 8.086166 
1 1 1   -9  -23   14 o   16.914   4.4742   16.115   5.7632   17.713   6.8454 -1.597870 8.948380 
1 1 1   -9  -23   15 o   17.946   4.5455   18.084   5.8412   17.807   6.9662 0.2770424 9.091043 
1 1 1   -9  -23   16 o   19.121   4.3401   22.914   5.6016   15.328   6.6308 7.586065 8.680163 
1 1 1   -9  -22    1 o   41.093   2.2435   42.832   3.7066   39.353   2.5287 3.478580 4.487048 
1 1 1   -9  -22    2 o   16.741   3.8909   20.622   6.2575   12.860   4.6259 7.761608 7.781747 
1 1 1   -9  -22    3 o   38.630   2.4425   41.349   4.1336   35.910   2.6034 5.439198 4.885090 
1 1 1   -9  -22    4 o   54.159   2.3860   53.807   4.2791   54.512   2.1124 -0.7049217 4.772078 
1 1 1   -9  -22    5 o   78.699   2.9897   79.700   5.3008   77.699   2.7667 2.000877 5.979402 
1 1 1   -9  -22    6 o   30.620   2.5422   33.838   3.9902   27.401   3.1513 6.437309 5.084500 
1 1 1   -9  -22    7 o   36.273   2.1867   36.252   3.6049   36.294   2.4759 -0.4107666E-01 4.373302 
1 1 1   -9  -22    8 o   22.259   3.2801   20.623   5.4039   23.895   3.7196 -3.272482 6.560250 
1 1 1   -9  -22    9 o   28.711   3.5148   27.136   4.2318   30.287   5.6132 -3.151632 7.029694 
1 1 1   -9  -22   10 o   42.381   2.8303   44.136   3.1903   40.626   4.6758 3.510380 5.660510 
1 1 1   -9  -22   11 o   43.213   2.8836   48.318   3.4810   38.107   4.5982 10.21089 5.767211 
1 1 1   -9  -22   12 o   13.537   4.0277   14.213   5.4910   12.860   5.8940 1.353739 8.055433 
1 1 1   -9  -22   13 o   12.826   3.9613   11.278   4.9959   14.374   6.1490 -3.096369 7.922646 
1 1 1   -9  -22   14 o   24.721   4.1032   20.503   5.5707   28.939   6.0260 -8.435610 8.206422 
1 1 1   -9  -22   15 o   14.088   4.1559   13.889   5.5315   14.286   6.2040 -0.3971033 8.311833 
1 1 1   -9  -22   16 o   19.167   4.4902   20.536   5.6651   17.798   6.9680 2.738037 8.980349 
1 1 1   -9  -22   17 o   10.674   3.5887   9.9106   4.6625   11.437   5.4567 -1.526435 7.177339 
1 1 1   -9  -22   18 o   19.625   4.9411   21.450   6.8612   17.800   7.1123 3.649965 9.882292 
1 1 1   -9  -21    1 o  127.749   4.1047  126.265   6.6214  129.233   4.8529 -2.967674 8.209369 
1 1 1   -9  -21    2 o   84.176   2.9661   84.680   4.8548   83.671   3.4090 1.009529 5.932152 
1 1 1   -9  -21    3 o   66.489   2.3912   72.533   4.0352   60.445   2.5669 12.08727 4.782426 
1 1 1   -9  -21    4 o   79.099   2.6515   81.825   4.4765   76.373   2.8432 5.452019 5.303045 
1 1 1   -9  -21    5 o   68.441   2.4920   69.712   4.3263   67.169   2.4746 2.542847 4.983991 
1 1 1   -9  -21    6 o   59.183   1.8723   58.075   2.9182   60.290   2.3467 -2.214973 3.744685 
1 1 1   -9  -21    7 o   91.312   2.9391   92.219   5.2121   90.404   2.7179 1.815331 5.878160 
1 1 1   -9  -21    8 o   56.565   1.9389   55.829   3.2634   57.300   2.0946 -1.471687 3.877744 
1 1 1   -9  -21    9 o   33.961   2.7907   32.166   2.8802   35.757   4.7809 -3.591614 5.581390 
1 1 1   -9  -21   10 o   45.963   2.7645   44.878   3.0864   47.048   4.5873 -2.169487 5.528961 
1 1 1   -9  -21   11 f   22.303   4.1485   20.448   5.2354   24.158   6.4365 -3.710258 8.296924 
1 1 1   -9  -21   12 o   26.062   3.5748   32.025   3.8105   20.099   6.0495 11.92592 7.149603 
1 1 1   -9  -21   13 o   43.301   2.8031   44.868   3.3030   41.734   4.5297 3.133778 5.606123 
1 1 1   -9  -21   14 f   39.167   2.8404   37.922   3.5909   40.411   4.4020 -2.489887 5.680869 
1 1 1   -9  -21   15 o   26.271   3.9690   22.249   5.3183   30.293   5.8930 -8.044813 7.938042 
1 1 1   -9  -21   16 o   19.802   3.9886   20.158   5.5259   19.447   5.7534 0.7110767 7.977259 
1 1 1   -9  -21   17 o   13.289   4.0518   9.4845   4.4892   17.094   6.7464 -7.609524 8.103530 
1 1 1   -9  -21   18 o   20.962   4.4944   23.790   5.5660   18.134   7.0583 5.656054 8.988859 
1 1 1   -9  -21   19 o   13.821   4.3564   15.085   6.5237   12.557   5.7753 2.527339 8.712827 
1 1 1   -9  -20    1 o   27.437   2.8871   27.826   4.9696   27.048   2.9401 0.7785282 5.774194 
1 1 1   -9  -20    2 o   49.112   2.2398   51.763   3.7562   46.462   2.4408 5.301109 4.479598 
1 1 1   -9  -20    3 o   58.106   2.4978   57.582   4.0588   58.631   2.9122 -1.049015 4.995502 
1 1 1   -9  -20    4 o   64.293   2.5929   64.497   4.3317   64.089   2.8510 0.4080887 5.185754 
1 1 1   -9  -20    5 o   75.490   2.7347   74.666   4.4896   76.314   3.1237 -1.647842 5.469379 
1 1 1   -9  -20    6 o   45.667   1.9492   47.403   3.1871   43.931   2.2450 3.471500 3.898406 
1 1 1   -9  -20    7 o   34.228   2.0930   35.100   3.5717   33.356   2.1830 1.743568 4.186021 
1 1 1   -9  -20    8 o   22.254   3.4067   22.211   4.9575   22.298   4.6741 -0.8694458E-01 6.813455 
1 1 1   -9  -20    9 o   55.766   2.3729   57.429   3.5546   54.103   3.1443 3.326199 4.745712 
1 1 1   -9  -20   10 o   17.834   3.7670   16.996   5.3689   18.672   5.2856 -1.675459 7.534064 
1 1 1   -9  -20   11 o   20.673   4.1241   18.358   5.2399   22.988   6.3700 -4.630735 8.248187 
1 1 1   -9  -20   12 o   13.829   3.9779   14.388   5.3783   13.271   5.8625 1.117378 7.955828 
1 1 1   -9  -20   13 o   21.707   3.9828   17.206   5.4712   26.208   5.7892 -9.001987 7.965508 
1 1 1   -9  -20   14 o   30.938   2.9116   26.420   3.3828   35.456   4.7400 -9.035938 5.823264 
1 1 1   -9  -20   15 o   25.695   3.9192   24.449   4.8607   26.942   6.1492 -2.492733 7.838332 
1 1 1   -9  -20   16 o   25.035   3.9208   28.982   4.2345   21.088   6.6001 7.894009 7.841694 
1 1 1   -9  -20   17 o   13.178   4.0048   13.685   5.5628   12.671   5.7628 1.014172 8.009682 
1 1 1   -9  -20   18 o   13.308   3.9883   14.848   5.7589   11.769   5.5193 3.078709 7.976664 
1 1 1   -9  -20   19 o   14.572   4.2324   14.281   5.6978   14.862   6.2601 -0.5807104 8.464876 
1 1 1   -9  -20   20 o   15.429   4.5707   14.955   6.4396   15.903   6.4882 -0.9479561 9.141382 
1 1 1   -9  -19    1 o   37.056   1.6876   34.219   2.5628   39.893   2.1963 -5.673855 3.375141 
1 1 1   -9  -19    2 o  122.042   4.0268  124.601   6.9730  119.483   4.0294 5.118668 8.053507 
1 1 1   -9  -19    3 o   63.131   2.4079   69.212   4.1125   57.051   2.5057 12.16095 4.815706 
1 1 1   -9  -19    4 o  125.794   4.4252  128.303   7.8908  123.286   4.0079 5.017708 8.850307 
1 1 1   -9  -19    5 o   79.480   2.8969   78.954   5.1870   80.006   2.5811 -1.052376 5.793747 
1 1 1   -9  -19    6 o   11.167   3.2644   13.682   5.3506   8.6522   3.7413 5.029950 6.528897 
1 1 1   -9  -19    7 o   29.599   2.3178   28.886   4.0570   30.313   2.2426 -1.427408 4.635566 
1 1 1   -9  -19    8 o   66.778   2.5493   66.581   4.0214   66.975   3.1345 -0.3940811 5.098684 
1 1 1   -9  -19    9 o   78.847   2.7472   78.927   4.1578   78.767   3.5918 0.1603165 5.494395 
1 1 1   -9  -19   10 o   25.424   3.6457   24.393   4.4456   26.456   5.7793 -2.062889 7.291338 
1 1 1   -9  -19   11 o   39.075   2.4517   37.280   2.5318   40.870   4.1992 -3.590202 4.903398 
1 1 1   -9  -19   12 o   14.364   3.7908   14.635   5.2959   14.093   5.4252 0.5421543 7.581509 
1 1 1   -9  -19   13 o   43.655   2.4208   45.008   2.8941   42.303   3.8813 2.705372 4.841529 
1 1 1   -9  -19   14 o   29.719   3.1271   25.884   4.2126   33.554   4.6227 -7.669937 6.254164 
1 1 1   -9  -19   15 o   11.830   3.6439   12.851   5.2146   10.809   5.0912 2.042509 7.287811 
1 1 1   -9  -19   16 o   15.930   4.1575   16.379   5.6308   15.481   6.1183 0.8986559 8.315015 
1 1 1   -9  -19   17 o   29.898   3.6857   33.400   3.8565   26.396   6.2821 7.004087 7.371379 
1 1 1   -9  -19   18 o   16.196   4.1803   18.408   5.8182   13.984   6.0041 4.423757 8.360643 
1 1 1   -9  -19   19 o   25.071   4.1184   24.138   5.3609   26.005   6.2534 -1.866276 8.236770 
1 1 1   -9  -19   20 o   12.413   4.0382   13.601   6.1182   11.225   5.2723 2.376138 8.076481 
1 1 1   -9  -19   21 o   17.157   4.7429   20.574   7.2584   13.739   6.1070 6.835025 9.485757 
1 1 1   -9  -18    1 o  132.604   4.1702  131.802   6.6688  133.406   5.0088 -1.604248 8.340319 
1 1 1   -9  -18    2 o   37.942   1.5445   35.227   2.5286   40.658   1.7743 -5.431725 3.089028 
1 1 1   -9  -18    3 o   29.514   2.4145   31.747   4.0669   27.281   2.6037 4.465511 4.828974 
1 1 1   -9  -18    4 o  141.760   5.0108  143.822   8.9037  139.699   4.5994 4.121994 10.02152 
1 1 1   -9  -18    5 o   94.788   3.2838   95.625   5.9101   93.950   2.8642 1.674858 6.567544 
1 1 1   -9  -18    6 o   24.380   2.5601   25.757   4.2730   23.003   2.8211 2.754852 5.120241 
1 1 1   -9  -18    7 o   32.660   2.0752   33.127   3.4871   32.194   2.2506 0.9330673 4.150333 
1 1 1   -9  -18    8 o   88.108   2.8357   88.930   4.4393   87.285   3.5295 1.645134 5.671402 
1 1 1   -9  -18    9 o   33.863   2.9021   31.274   3.5750   36.453   4.5725 -5.178488 5.804222 
1 1 1   -9  -18   10 o   49.578   2.6545   46.843   3.3513   52.313   4.1175 -5.470398 5.308934 
1 1 1   -9  -18   11 o   38.570   2.7012   37.966   3.3918   39.174   4.2050 -1.207359 5.402408 
1 1 1   -9  -18   12 o   16.399   3.6663   14.899   5.2583   17.899   5.1104 -2.999922 7.332533 
1 1 1   -9  -18   13 o   46.494   2.7038   49.226   3.2084   43.762   4.3529 5.464771 5.407570 
1 1 1   -9  -18   14 o   35.222   2.6641   34.429   3.4505   36.016   4.0602 -1.587166 5.328284 
1 1 1   -9  -18   15 o   27.727   3.3565   25.679   4.6920   29.775   4.8011 -4.095247 6.713037 
1 1 1   -9  -18   16 o   15.121   4.0584   15.244   5.5350   14.997   5.9368 0.2474756 8.116773 
1 1 1   -9  -18   17 o   23.839   3.9486   26.866   4.4075   20.812   6.5528 6.053246 7.897122 
1 1 1   -9  -18   18 o   19.578   3.9632   24.281   5.0965   14.875   6.0707 9.405215 7.926412 
1 1 1   -9  -18   19 o   29.089   3.7944   30.118   4.2660   28.060   6.2762 2.057938 7.588796 
1 1 1   -9  -18   20 o   22.329   4.3515   24.319   5.3187   20.339   6.8887 3.980145 8.703076 
1 1 1   -9  -18   21 o   18.159   4.7728   17.642   6.6883   18.675   6.8108 -1.033001 9.545645 
1 1 1   -9  -18   22 o   23.059   6.1790   21.153   7.0189   24.964   10.171 -3.810627 12.35799 
1 1 1   -9  -17    1 o  104.111   2.9338  103.362   4.8803  104.860   3.2577 -1.497612 5.867698 
1 1 1   -9  -17    2 o   88.850   2.9496   98.132   4.9328   79.567   3.2357 18.56467 5.899294 
1 1 1   -9  -17    3 o   61.449   2.2740   61.689   4.0485   61.210   2.0723 0.4783974 4.548086 
1 1 1   -9  -17    4 f   86.332   3.0116   86.515   5.3460   86.150   2.7746 0.3655090 6.023140 
1 1 1   -9  -17    5 o   56.212   2.1289   55.034   3.7490   57.389   2.0183 -2.354576 4.257748 
1 1 1   -9  -17    6 o   71.306   2.3511   70.845   4.0099   71.767   2.4559 -0.9215393 4.702244 
1 1 1   -9  -17    7 o   44.148   2.6664   41.667   3.6187   46.630   3.9172 -4.962971 5.332870 
1 1 1   -9  -17    8 o   44.771   2.4187   44.758   3.1157   44.783   3.7004 -0.2493668E-01 4.837399 
1 1 1   -9  -17    9 o   88.803   3.6721   89.756   4.4711   87.850   5.8264 1.906036 7.344236 
1 1 1   -9  -17   10 o   45.683   2.4207   46.901   2.9911   44.466   3.8069 2.435101 4.841432 
1 1 1   -9  -17   11 o   28.916   3.1185   27.024   3.9409   30.807   4.8342 -3.782843 6.237028 
1 1 1   -9  -17   12 o   42.101   2.3309   42.090   3.3399   42.112   3.2522 -0.2273178E-01 4.661726 
1 1 1   -9  -17   13 o   62.280   2.7640   60.442   3.9069   64.117   3.9109 -3.674400 5.527966 
1 1 1   -9  -17   14 o   56.611   2.6156   55.220   3.5644   58.001   3.8288 -2.781395 5.231165 
1 1 1   -9  -17   15 o   32.578   2.7589   29.050   3.9982   36.106   3.8027 -7.055347 5.517802 
1 1 1   -9  -17   16 o   19.454   4.1077   16.868   5.4591   22.040   6.1393 -5.172518 8.215463 
1 1 1   -9  -17   17 o   50.741   3.2163   57.303   3.7566   44.178   5.2216 13.12584 6.432537 
1 1 1   -9  -17   18 o   37.487   2.9461   37.248   3.8236   37.727   4.4832 -0.4791374 5.892244 
1 1 1   -9  -17   19 o   27.992   3.8567   30.805   4.0091   25.179   6.5896 5.626362 7.713302 
1 1 1   -9  -17   20 o   19.474   4.3900   18.854   5.6249   20.094   6.7415 -1.240627 8.780003 
1 1 1   -9  -17   21 o   14.205   4.3674   12.930   5.6921   15.481   6.6254 -2.550978 8.734724 
1 1 1   -9  -17   22 o   12.135   4.0215   11.206   5.2453   13.064   6.0972 -1.857275 8.042964 
1 1 1   -9  -17   23 o   21.795   5.0390   23.313   6.5582   20.276   7.6522 3.036684 10.07800 
1 1 1   -9  -16    1 o  192.006   4.6045  183.176   7.4729  200.835   5.3816 -17.65894 9.209031 
1 1 1   -9  -16    2 o  110.788   3.6233  109.158   6.4159  112.419   3.3688 -3.260063 7.246589 
1 1 1   -9  -16    3 o   99.529   3.3325  100.677   5.9584   98.382   2.9866 2.295311 6.665021 
1 1 1   -9  -16    4 o   51.309   2.0533   56.649   3.4792   45.969   2.1817 10.68010 4.106610 
1 1 1   -9  -16    5 o   17.535   2.9898   19.069   5.0665   16.001   3.1760 3.067265 5.979642 
1 1 1   -9  -16    6 o   98.152   3.1383   96.986   5.4678   99.317   3.0821 -2.330910 6.276604 
1 1 1   -9  -16    7 o   75.171   3.1482   74.714   3.7589   75.628   5.0512 -0.9138947 6.296302 
1 1 1   -9  -16    8 f  115.193   4.9399  115.035   6.6088  115.352   7.3439 -0.3165283 9.879753 
1 1 1   -9  -16    9 o   65.567   2.7093   63.463   3.5388   67.671   4.1034 -4.208164 5.418622 
1 1 1   -9  -16   10 o   14.132   3.8757   14.138   5.1575   14.127   5.7867 0.1064014E-01 7.751495 
1 1 1   -9  -16   11 o   82.539   3.3506   82.167   4.0169   82.911   5.3637 -0.7437439 6.701133 
1 1 1   -9  -16   12 o   70.392   2.5166   70.160   3.6003   70.625   3.5172 -0.4651108 5.033158 
1 1 1   -9  -16   13 o   40.457   2.4619   38.770   3.3461   42.144   3.6120 -3.374390 4.923758 
1 1 1   -9  -16   14 o   19.127   3.8634   19.676   5.0761   18.578   5.8255 1.097649 7.726801 
1 1 1   -9  -16   15 o   53.195   2.4668   54.928   3.3721   51.463   3.6013 3.464691 4.933610 
1 1 1   -9  -16   16 o   17.671   3.7811   20.604   5.0427   14.737   5.6354 5.866803 7.562191 
1 1 1   -9  -16   17 o   12.512   3.6552   13.627   5.2746   11.398   5.0617 2.228587 7.310392 
1 1 1   -9  -16   18 o   14.636   3.9549   14.695   5.3331   14.578   5.8414 0.1166792 7.909785 
1 1 1   -9  -16   19 o   32.213   3.2140   31.849   3.8564   32.578   5.1427 -0.7282562 6.428007 
1 1 1   -9  -16   20 o   33.666   3.7333   43.754   3.3973   23.579   6.6489 20.17475 7.466586 
1 1 1   -9  -16   21 o   13.887   4.0462   14.075   5.4624   13.699   5.9707 0.3762569 8.092423 
1 1 1   -9  -16   22 o   16.900   4.7884   15.683   6.2221   18.116   7.2802 -2.433056 9.576865 
1 1 1   -9  -16   23 o   13.743   4.3293   13.303   5.8513   14.183   6.3822 -0.8793821 8.658567 
1 1 1   -9  -16   24 o   22.552   4.7150   26.022   6.4559   19.082   6.8737 6.940058 9.430037 
1 1 1   -9  -15    1 o  123.717   3.3016  123.973   5.7610  123.462   3.2268 0.5101929 6.603116 
1 1 1   -9  -15    2 o   52.993   1.5053   52.459   2.3453   53.527   1.8875 -1.068195 3.010510 
1 1 1   -9  -15    3 o  146.661   4.0052  148.948   6.7497  144.374   4.3139 4.574005 8.010482 
1 1 1   -9  -15    4 o  100.453   3.2880   99.896   5.8681  101.010   2.9680 -1.113869 6.575951 
1 1 1   -9  -15    5 o  167.847   5.3516  168.226   9.5348  167.467   4.8627 0.7588501 10.70319 
1 1 1   -9  -15    6 o  186.674   5.7688  185.607   10.092  187.742   5.5911 -2.134613 11.53762 
1 1 1   -9  -15    7 o   87.776   3.4669   87.470   4.8455   88.083   4.9596 -0.6133118 6.933740 
1 1 1   -9  -15    8 o  131.899   4.7930  131.667   6.8624  132.130   6.6932 -0.4630280 9.586002 
1 1 1   -9  -15    9 o  105.556   3.9048  105.564   5.5889  105.548   5.4548 0.1638031E-01 7.809639 
1 1 1   -9  -15   10 o   71.541   2.7442   68.067   3.7624   75.015   3.9957 -6.947731 5.488302 
1 1 1   -9  -15   11 o   71.318   2.8384   71.952   4.1505   70.684   3.8730 1.267860 5.676822 
1 1 1   -9  -15   12 o   46.739   2.4542   46.884   3.3097   46.595   3.6247 0.2889099 4.908400 
1 1 1   -9  -15   13 o  109.538   4.0751  108.847   6.2658  110.229   5.2121 -1.382782 8.150217 
1 1 1   -9  -15   14 o   54.765   2.5700   57.153   3.3503   52.376   3.8980 4.776173 5.139956 
1 1 1   -9  -15   15 o   63.030   3.0624   65.702   3.7956   60.358   4.8069 5.343380 6.124764 
1 1 1   -9  -15   16 o   47.807   2.4124   46.953   3.2240   48.661   3.5896 -1.708305 4.824875 
1 1 1   -9  -15   17 o   33.820   3.0320   38.571   3.8840   29.069   4.6569 9.502195 6.063992 
1 1 1   -9  -15   18 o   13.533   3.8012   11.301   4.8088   15.764   5.8884 -4.463141 7.602483 
1 1 1   -9  -15   19 o   34.793   2.7400   34.021   3.4564   35.565   4.2526 -1.544514 5.480032 
1 1 1   -9  -15   20 o   15.793   3.9681   18.790   5.4301   12.797   5.7878 5.993333 7.936280 
1 1 1   -9  -15   21 o   48.842   3.0280   46.158   3.8773   51.526   4.6521 -5.367901 6.056009 
1 1 1   -9  -15   22 o   14.511   4.3523   14.135   5.9020   14.887   6.3981 -0.7523346 8.704608 
1 1 1   -9  -15   23 o   18.075   4.5982   18.388   6.4985   17.762   6.5073 0.6257095 9.196488 
1 1 1   -9  -15   24 o   15.192   4.3899   16.272   6.4429   14.111   5.9643 2.161299 8.779764 
1 1 1   -9  -14    1 o  186.064   4.2900  186.513   7.0601  185.616   4.8756 0.8963470 8.580029 
1 1 1   -9  -14    2 o   91.239   2.2359   91.580   3.5833   90.898   2.6753 0.6825027 4.471852 
1 1 1   -9  -14    3 o  165.857   4.3891  166.954   7.3089  164.761   4.8619 2.192383 8.778292 
1 1 1   -9  -14    4 o  105.027   2.7852  104.222   4.4886  105.833   3.2986 -1.610832 5.570340 
1 1 1   -9  -14    5 o   42.810   1.5801   41.686   2.7220   43.934   1.6056 -2.248062 3.160236 
1 1 1   -9  -14    6 o   28.500   1.5316   27.807   2.6255   29.194   1.5778 -1.386683 3.063141 
1 1 1   -9  -14    7 o  215.616   7.3025  216.159   9.0145  215.072   11.491 1.086639 14.60508 
1 1 1   -9  -14    8 o  106.072   3.3255  106.257   4.4223  105.887   4.9679 0.3702774 6.651067 
1 1 1   -9  -14    9 o   52.204   2.0916   51.213   2.6946   53.195   3.1999 -1.982319 4.183274 
1 1 1   -9  -14   10 o   69.788   2.9863   70.111   3.9458   69.465   4.4836 0.6455765 5.972598 
1 1 1   -9  -14   11 o   25.967   3.0651   22.817   4.4449   29.117   4.2215 -6.299593 6.130114 
1 1 1   -9  -14   12 o   30.599   2.6577   30.288   3.4824   30.910   4.0159 -0.6222439 5.315479 
1 1 1   -9  -14   13 o   19.841   3.3208   18.960   5.0432   20.723   4.3217 -1.762320 6.641651 
1 1 1   -9  -14   14 o   22.055   3.4091   22.695   4.6718   21.415   4.9661 1.280132 6.818182 
1 1 1   -9  -14   15 o   56.241   2.6725   64.792   3.5562   47.690   3.9904 17.10273 5.345056 
1 1 1   -9  -14   16 o   80.142   3.4120   86.367   4.7360   73.917   4.9131 12.44985 6.824067 
1 1 1   -9  -14   17 o   19.286   3.7687   18.195   5.2164   20.376   5.4408 -2.180950 7.537476 
1 1 1   -9  -14   18 o   14.852   3.9862   14.157   5.2775   15.547   5.9756 -1.390484 7.972456 
1 1 1   -9  -14   19 o   16.779   3.9975   15.154   5.3565   18.404   5.9354 -3.249971 7.995063 
1 1 1   -9  -14   20 o   57.180   2.7787   55.714   3.4234   58.647   4.3778 -2.933403 5.557379 
1 1 1   -9  -14   21 o   15.343   4.1392   14.713   5.4029   15.973   6.2722 -1.260448 8.278378 
1 1 1   -9  -14   22 o   22.376   3.7758   24.933   4.7106   19.819   5.9023 5.113937 7.551642 
1 1 1   -9  -14   23 o   13.967   4.1592   14.316   6.0411   13.617   5.7185 0.6996403 8.318393 
1 1 1   -9  -14   24 o   11.471   3.7801   12.030   5.5652   10.913   5.1171 1.117404 7.560129 
1 1 1   -9  -14   25 o   15.198   4.2545   11.183   5.3308   19.214   6.6322 -8.031119 8.509048 
1 1 1   -9  -13    1 o  303.293   9.8310  ?   ?   303.293   9.8310      ?      ? 
1 1 1   -9  -13    2 f  145.873   3.4654  145.245   5.8475  146.501   3.7206 -1.255844 6.930759 
1 1 1   -9  -13    3 o   69.268   1.9987   68.231   3.3029   70.306   2.2518 -2.074524 3.997434 
1 1 1   -9  -13    4 o  133.699   3.5787  135.599   6.0027  131.799   3.8984 3.799240 7.157482 
1 1 1   -9  -13    5 o   49.637   1.4989   54.684   2.3335   44.590   1.8818 10.09364 2.997705 
1 1 1   -9  -13    6 o  112.148   2.9033  112.788   4.8248  111.509   3.2310 1.279274 5.806698 
1 1 1   -9  -13    7 o  209.607   6.7602  209.859   9.6868  209.355   9.4322 0.5040436 13.52035 
1 1 1   -9  -13    8 o   82.670   2.6934   81.873   3.9312   83.467   3.6830 -1.594154 5.386886 
1 1 1   -9  -13    9 o  122.430   3.9926  120.007   5.3279  124.853   5.9479 -4.845566 7.985230 
1 1 1   -9  -13   10 o  102.421   3.4313  101.973   4.7384  102.869   4.9641 -0.8960114 6.862550 
1 1 1   -9  -13   11 o   56.030   2.1779   54.719   2.9162   57.340   3.2355 -2.620281 4.355721 
1 1 1   -9  -13   12 o  116.452   3.6843  115.910   4.9151  116.994   5.4898 -1.084938 7.368582 
1 1 1   -9  -13   13 o   62.408   2.5246   67.495   3.4768   57.321   3.6614 10.17492 5.049194 
1 1 1   -9  -13   14 o   62.112   2.4005   60.559   3.3495   63.665   3.4396 -3.105946 4.801021 
1 1 1   -9  -13   15 o   55.477   2.3741   55.626   3.1131   55.328   3.5853 0.2983093 4.748250 
1 1 1   -9  -13   16 o   29.062   2.7412   28.427   3.6959   29.696   4.0494 -1.269268 5.482425 
1 1 1   -9  -13   17 o   80.013   2.8980   77.231   3.9471   82.794   4.2443 -5.562248 5.795976 
1 1 1   -9  -13   18 o   30.989   2.7639   28.455   3.7918   33.524   4.0224 -5.069067 5.527870 
1 1 1   -9  -13   19 o   50.365   2.5708   47.359   3.5384   53.372   3.7303 -6.013134 5.141565 
1 1 1   -9  -13   20 o   32.855   3.1768   33.885   4.0770   31.826   4.8731 2.058117 6.353678 
1 1 1   -9  -13   21 o   32.894   2.8508   36.066   3.3398   29.722   4.6210 6.344664 5.701546 
1 1 1   -9  -13   22 o   26.052   3.5095   31.628   3.6664   20.477   5.9852 11.15087 7.018908 
1 1 1   -9  -13   23 o   21.914   5.1578   20.326   6.6293   23.502   7.9035 -3.175909 10.31567 
1 1 1   -9  -13   24 o   18.293   4.3408   23.334   6.5166   13.252   5.7361 10.08206 8.681514 
1 1 1   -9  -13   25 o   38.520   3.7604   41.025   5.2870   36.015   5.3490 5.009815 7.520885 
1 1 1   -9  -13   26 o   20.058   4.8039   22.709   6.9544   17.408   6.6293 5.301182 9.607863 
1 1 1   -9  -12    1 f  193.908   6.0878  ?   ?   193.908   6.0878      ?      ? 
1 1 1   -9  -12    2 o  168.680   4.0067  168.245   6.6594  169.114   4.4572 -0.8693237 8.013432 
1 1 1   -9  -12    3 o  120.415   2.8819  122.143   4.6535  118.687   3.4008 3.455879 5.763728 
1 1 1   -9  -12    4 o   32.943   1.3935   33.922   2.1910   31.963   1.7226 1.959282 2.787063 
1 1 1   -9  -12    5 o   58.110   1.7240   59.395   2.8351   56.825   1.9623 2.570057 3.447915 
1 1 1   -9  -12    6 o  165.272   4.5553  165.917   7.6010  164.628   5.0229 1.288925 9.110701 
1 1 1   -9  -12    7 o  171.019   5.7962  172.417   7.9020  169.620   8.4819 2.797302 11.59239 
1 1 1   -9  -12    8 o   78.686   2.6938   76.506   3.7185   80.866   3.8985 -4.360626 5.387531 
1 1 1   -9  -12    9 o  132.782   4.1438  131.867   5.4706  133.696   6.2256 -1.828476 8.287666 
1 1 1   -9  -12   10 o   23.936   1.8917   25.273   2.5677   22.598   2.7788 2.674364 3.783497 
1 1 1   -9  -12   11 o   32.512   1.8225   28.231   2.5765   36.792   2.5782 -8.561436 3.644956 
1 1 1   -9  -12   12 o   87.406   2.6409   86.753   3.6786   88.060   3.7901 -1.307373 5.281785 
1 1 1   -9  -12   13 o   84.786   2.8487   84.809   3.9072   84.762   4.1465 0.4784393E-01 5.697358 
1 1 1   -9  -12   14 o   97.452   3.2868   98.615   4.6241   96.289   4.6723 2.325371 6.573615 
1 1 1   -9  -12   15 o   21.932   3.5435   24.078   5.0158   19.786   5.0066 4.291693 7.086922 
1 1 1   -9  -12   16 o  100.710   3.4759   99.622   4.9238  101.798   4.9075 -2.176216 6.951761 
1 1 1   -9  -12   17 o   42.679   2.4232   38.842   3.2507   46.515   3.5946 -7.673115 4.846430 
1 1 1   -9  -12   18 o   43.785   2.3245   41.563   2.9249   46.007   3.6135 -4.443260 4.648940 
1 1 1   -9  -12   19 o   48.618   2.3852   48.638   2.9752   48.598   3.7288 0.4044342E-01 4.770320 
1 1 1   -9  -12   20 o   18.360   3.7136   17.938   5.0289   18.783   5.4655 -0.8455505 7.427107 
1 1 1   -9  -12   21 o   33.446   2.6969   36.818   3.2495   30.075   4.3051 6.742828 5.393764 
1 1 1   -9  -12   22 o   19.864   3.9366   17.477   5.4010   22.250   5.7286 -4.772409 7.873219 
1 1 1   -9  -12   23 o   16.480   3.6376   21.599   5.1258   11.361   5.1629 10.23724 7.275265 
1 1 1   -9  -12   24 o   14.060   4.1745   16.054   6.3380   12.065   5.4347 3.989352 8.349022 
1 1 1   -9  -12   25 o   31.625   3.8354   33.952   5.2323   29.297   5.6092 4.654348 7.670747 
1 1 1   -9  -12   26 o   15.876   4.7953   16.196   6.5181   15.556   7.0352 0.6399412 9.590618 
1 1 1   -9  -12   27 o   14.580   4.3803   14.635   6.2792   14.526   6.1091 0.1091299 8.760668 
1 1 1   -9  -11    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9  -11    2 o   66.354   1.8350  ?   ?    66.354   1.8350      ?      ? 
1 1 1   -9  -11    3 o  125.714   2.9385  132.072   4.6925  119.357   3.5384 12.71526 5.877015 
1 1 1   -9  -11    4 o  168.229   4.4535  164.917   7.1665  171.542   5.2893 -6.625092 8.907020 
1 1 1   -9  -11    5 o  111.848   2.9282  110.487   4.6747  113.208   3.5277 -2.721352 5.856407 
1 1 1   -9  -11    6 o  165.475   4.2418  170.723   6.7200  160.226   5.1783 10.49678 8.483647 
1 1 1   -9  -11    7 o  265.826   8.3682  268.496   11.677  263.156   11.989 5.340149 16.73639 
1 1 1   -9  -11    8 o  118.133   3.5573  118.552   4.8984  117.715   5.1597 0.8376541 7.114558 
1 1 1   -9  -11    9 o  182.367   6.1068  187.292   7.9117  177.442   9.3047 9.850632 12.21355 
1 1 1   -9  -11   10 o   44.805   1.6184   44.283   2.1991   45.328   2.3750 -1.045002 3.236806 
1 1 1   -9  -11   11 o   39.306   1.6978   40.259   2.2015   38.353   2.5852 1.905926 3.395543 
1 1 1   -9  -11   12 o   73.806   2.4540   75.888   3.3351   71.724   3.6007 4.164207 4.907925 
1 1 1   -9  -11   13 o   55.432   2.0033   53.260   2.6944   57.604   2.9652 -4.343506 4.006544 
1 1 1   -9  -11   14 o   46.620   2.0752   45.644   2.4897   47.595   3.3207 -1.951233 4.150337 
1 1 1   -9  -11   15 o   28.616   2.7273   36.944   2.4115   20.289   4.8926 16.65536 5.454576 
1 1 1   -9  -11   16 f   84.723   3.2019   93.997   4.1116   75.449   4.9095 18.54861 6.403801 
1 1 1   -9  -11   17 o  106.158   3.9203  102.918   5.7113  109.398   5.3717 -6.479881 7.840545 
1 1 1   -9  -11   18 o   81.073   3.1542   83.987   4.0535   78.158   4.8337 5.828346 6.308400 
1 1 1   -9  -11   19 o   51.261   2.3815   51.033   3.0012   51.490   3.6986 -0.4562111 4.763030 
1 1 1   -9  -11   20 o   45.256   2.4217   46.423   3.0183   44.090   3.7880 2.332832 4.843401 
1 1 1   -9  -11   21 o   45.434   2.4868   49.751   3.1093   41.117   3.8819 8.633945 4.973644 
1 1 1   -9  -11   22 o   25.364   3.4773   29.789   3.8179   20.939   5.8130 8.849375 6.954646 
1 1 1   -9  -11   23 o   29.463   3.0255   28.858   4.0150   30.069   4.5270 -1.210934 6.050949 
1 1 1   -9  -11   24 o   28.940   3.8292   25.305   6.1089   32.575   4.6186 -7.269958 7.658318 
1 1 1   -9  -11   25 o   33.058   4.3933   32.470   5.2729   33.646   7.0285 -1.176384 8.786584 
1 1 1   -9  -11   26 o   19.171   4.5329   23.199   6.7394   15.143   6.0636 8.056363 9.065704 
1 1 1   -9  -11   27 o   16.963   4.5867   18.373   6.8926   15.554   6.0535 2.819586 9.173429 
1 1 1   -9  -10    1 o  221.175   5.7146  207.916   9.8460  234.435   5.8039 -26.51942 11.42930 
1 1 1   -9  -10    2 o  147.869   4.4646  ?   ?   147.869   4.4646      ?      ? 
1 1 1   -9  -10    3 o  159.869   4.1899  ?   ?   159.869   4.1899      ?      ? 
1 1 1   -9  -10    4 f   64.770   1.7215   63.509   2.6107   66.032   2.2445 -2.522663 3.442931 
1 1 1   -9  -10    5 o  161.458   4.3065  167.069   6.9197  155.846   5.1286 11.22342 8.613074 
1 1 1   -9  -10    6 o   47.413   1.3867   50.512   2.2112   44.314   1.6738 6.198078 2.773305 
1 1 1   -9  -10    7 o  145.509   4.9291  147.817   6.3133  143.201   7.5713 4.615692 9.858119 
1 1 1   -9  -10    8 o   96.301   3.0907   97.174   4.0789   95.429   4.6445 1.745003 6.181377 
1 1 1   -9  -10    9 o  158.982   5.4179  161.271   7.2505  156.693   8.0527 4.578415 10.83583 
1 1 1   -9  -10   10 o   97.535   3.0746  103.423   4.2365   91.647   4.4571 11.77599 6.149278 
1 1 1   -9  -10   11 o   90.176   2.9282   91.720   4.2182   88.633   4.0627 3.087250 5.856450 
1 1 1   -9  -10   12 o   57.914   2.1021   58.218   2.6006   57.609   3.3034 0.6087303 4.204226 
1 1 1   -9  -10   13 o   73.248   2.3354   71.939   3.3057   74.556   3.2998 -2.616783 4.670793 
1 1 1   -9  -10   14 o   66.629   2.1891   62.685   2.9999   70.574   3.1888 -7.888268 4.378109 
1 1 1   -9  -10   15 o   80.374   2.6734   77.280   3.6345   83.467   3.9215 -6.187904 5.346764 
1 1 1   -9  -10   16 o   60.304   2.5373   71.007   3.0529   49.602   4.0536 21.40513 5.074666 
1 1 1   -9  -10   17 f   43.384   2.2502   47.278   3.0159   39.490   3.3404 7.788181 4.500430 
1 1 1   -9  -10   18 o   17.253   3.4789   19.641   4.7103   14.866   5.1208 4.774571 6.957706 
1 1 1   -9  -10   19 o   21.101   3.1326   24.997   3.7714   17.204   5.0030 7.793215 6.265299 
1 1 1   -9  -10   20 o   51.712   2.3815   51.144   3.1725   52.279   3.5527 -1.134426 4.763055 
1 1 1   -9  -10   21 f   27.934   2.9120   27.092   3.8210   28.775   4.3954 -1.683332 5.824046 
1 1 1   -9  -10   22 o   13.360   3.7187   14.316   5.2943   12.405   5.2234 1.911526 7.437355 
1 1 1   -9  -10   23 o   24.905   3.3493   25.194   4.6002   24.616   4.8691 0.5776825 6.698516 
1 1 1   -9  -10   24 f   23.267   3.6714   20.602   5.5370   25.932   4.8227 -5.330515 7.342774 
1 1 1   -9  -10   25 o   45.939   3.0470   51.609   4.3122   40.270   4.3061 11.33960 6.094097 
1 1 1   -9  -10   26 f   20.430   4.4965   23.145   6.7149   17.714   5.9820 5.431166 8.992966 
1 1 1   -9  -10   27 o   29.371   3.5244   31.939   3.7808   26.803   5.9490 5.136099 7.048742 
1 1 1   -9  -10   28 o   13.868   4.2469   14.799   6.3849   12.937   5.6017 1.861607 8.493880 
1 1 1   -9   -9    1 o  123.200   2.9423  119.975   4.8541  126.426   3.3267 -6.451378 5.884615 
1 1 1   -9   -9    2 o   41.150   1.2437   41.509   2.0026   40.791   1.4755 0.7176704 2.487501 
1 1 1   -9   -9    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -9    4 o   85.057   2.0343   87.222   3.2325   82.893   2.4707 4.329010 4.068589 
1 1 1   -9   -9    5 o  165.151   4.4264  171.665   7.2729  158.637   5.0476 13.02820 8.852901 
1 1 1   -9   -9    6 o  152.113   4.0173  158.600   6.4593  145.625   4.7781 12.97469 8.034521 
1 1 1   -9   -9    7 f   83.400   2.6009   83.445   3.5902   83.355   3.7642 0.9007263E-01 5.201840 
1 1 1   -9   -9    8 o  209.324   6.6141  208.966   9.2689  209.683   9.4380 -0.7168274 13.22827 
1 1 1   -9   -9    9 o  149.602   4.8126  153.428   6.2866  145.777   7.2887 7.651123 9.625293 
1 1 1   -9   -9   10 o   85.892   2.6426   82.321   3.6340   89.463   3.8375 -7.141640 5.285151 
1 1 1   -9   -9   11 o   45.003   1.5800   43.333   2.3579   46.672   2.1039 -3.339451 3.160021 
1 1 1   -9   -9   12 o   94.453   2.7643   95.539   3.9384   93.366   3.8799 2.172989 5.528524 
1 1 1   -9   -9   13 o  119.997   4.1164  138.505   5.5917  101.489   6.0426 37.01613 8.232878 
1 1 1   -9   -9   14 o   44.486   1.7868   44.409   2.2291   44.562   2.7931 -0.1528397 3.573534 
1 1 1   -9   -9   15 o  134.458   3.9175  128.393   5.5245  140.523   5.5559 -12.12950 7.835025 
1 1 1   -9   -9   16 o  148.236   5.6373  159.001   6.2669  137.471   9.3725 21.52959 11.27464 
1 1 1   -9   -9   17 o  104.786   3.2917  105.741   4.7851  103.831   4.5216 1.910172 6.583438 
1 1 1   -9   -9   18 o   70.754   2.4713   69.531   3.2035   71.977   3.7640 -2.445938 4.942616 
1 1 1   -9   -9   19 o   56.863   2.2818   53.281   3.0937   60.445   3.3550 -7.164394 4.563617 
1 1 1   -9   -9   20 o   90.786   3.7131   98.945   4.9899   82.626   5.4999 16.31895 7.426224 
1 1 1   -9   -9   21 o   50.919   2.3688   51.854   3.2215   49.985   3.4739 1.868320 4.737662 
1 1 1   -9   -9   22 f   15.656   3.6871   15.939   5.2826   15.373   5.1451 0.5663033 7.374136 
1 1 1   -9   -9   23 o   67.247   3.3171   76.392   4.3953   58.102   4.9691 18.28973 6.634103 
1 1 1   -9   -9   24 o   34.735   2.5462   33.970   3.3557   35.500   3.8304 -1.530312 5.092420 
1 1 1   -9   -9   25 o   19.586   4.9182   16.498   6.4045   22.674   7.4657 -6.175426 9.836415 
1 1 1   -9   -9   26 o   23.204   4.1356   22.005   6.6620   24.404   4.9019 -2.398609 8.271116 
1 1 1   -9   -9   27 o   37.073   3.6376   38.446   5.4375   35.700   4.8336 2.745686 7.275290 
1 1 1   -9   -9   28 o   22.515   7.3041   22.515   7.3041  ?   ?       ?      ? 
1 1 1   -9   -8    1 o  262.035   7.2515  249.549   12.541  274.521   7.2839 -24.97232 14.50297 
1 1 1   -9   -8    2 o  166.936   4.5748  164.196   8.0223  169.676   4.3998 -5.479736 9.149586 
1 1 1   -9   -8    3 o  131.834   3.5164  ?   ?   131.834   3.5164      ?      ? 
1 1 1   -9   -8    4 o  104.328   2.8894  ?   ?   104.328   2.8894      ?      ? 
1 1 1   -9   -8    5 o  126.854   3.3969  132.152   5.4059  121.555   4.1148 10.59757 6.793795 
1 1 1   -9   -8    6 o  180.863   4.6298  187.503   7.4531  174.223   5.4946 13.28036 9.259622 
1 1 1   -9   -8    7 o  236.703   7.1115  235.456   9.9915  237.949   10.122 -2.493683 14.22296 
1 1 1   -9   -8    8 o  149.069   4.5307  156.515   6.5509  141.623   6.2605 14.89238 9.061354 
1 1 1   -9   -8    9 o  150.989   4.6877  161.348   6.6694  140.629   6.5891 20.71915 9.375354 
1 1 1   -9   -8   10 o  131.961   4.0134  136.581   5.5741  127.341   5.7759 9.240540 8.026876 
1 1 1   -9   -8   11 o  119.158   3.6466  115.596   4.8593  122.720   5.4384 -7.124519 7.293117 
1 1 1   -9   -8   12 o   12.369   2.7612   11.373   3.4517   13.365   4.3108 -1.992508 5.522378 
1 1 1   -9   -8   13 o   37.313   1.6141   36.203   2.2986   38.424   2.2666 -2.220249 3.228141 
1 1 1   -9   -8   14 o   35.203   1.6505   31.354   2.2458   39.052   2.4192 -7.697807 3.300905 
1 1 1   -9   -8   15 o   65.204   2.5810   67.341   3.1040   63.067   4.1244 4.273911 5.161922 
1 1 1   -9   -8   16 o   53.831   2.0156   56.896   2.6106   50.765   3.0717 6.131050 4.031200 
1 1 1   -9   -8   17 o   43.468   1.8710   42.757   2.4559   44.179   2.8234 -1.421383 3.742049 
1 1 1   -9   -8   18 o   59.954   1.9160   57.919   2.6801   61.990   2.7388 -4.071220 3.831996 
1 1 1   -9   -8   19 o   77.357   2.6239   75.503   3.3759   79.212   4.0177 -3.708923 5.247742 
1 1 1   -9   -8   20 o   22.824   2.6918   23.014   3.3947   22.634   4.1784 0.3793221 5.383571 
1 1 1   -9   -8   21 o   35.369   2.1982   34.941   2.7558   35.798   3.4254 -0.8570023 4.396323 
1 1 1   -9   -8   22 o   26.595   2.5644   25.922   3.3731   27.267   3.8636 -1.344276 5.128802 
1 1 1   -9   -8   23 o   82.275   3.6959   82.275   3.6959  ?   ?       ?      ? 
1 1 1   -9   -8   24 o   26.675   2.8376   26.675   2.8376  ?   ?       ?      ? 
1 1 1   -9   -8   25 o   13.355   3.6678   13.779   5.1205   12.931   5.2527 0.8484163 7.335527 
1 1 1   -9   -8   26 o   23.413   4.3310   23.859   6.7254   22.967   5.4589 0.8917313 8.662009 
1 1 1   -9   -8   27 o   24.459   4.5445   24.693   6.9215   24.225   5.8909 0.4680595 9.089016 
1 1 1   -9   -8   28 o   14.325   4.3180   16.960   6.8288   11.691   5.2864 5.268847 8.635921 
1 1 1   -9   -8   29 o   26.995   5.1657   26.995   5.1657  ?   ?       ?      ? 
1 1 1   -9   -7    1 o  142.078   6.5231  ?   ?   142.078   6.5231      ?      ? 
1 1 1   -9   -7    2 f  135.529   3.5284  ?   ?   135.529   3.5284      ?      ? 
1 1 1   -9   -7    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -7    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -7    5 o  108.290   3.2441  ?   ?   108.290   3.2441      ?      ? 
1 1 1   -9   -7    6 o  119.634   3.0078  128.562   4.6687  110.706   3.7933 17.85594 6.015507 
1 1 1   -9   -7    7 o   88.463   2.1502   93.720   3.3467   83.206   2.7006 10.51357 4.300403 
1 1 1   -9   -7    8 o  168.792   5.1150  182.152   7.0021  155.433   7.4582 26.71817 10.23007 
1 1 1   -9   -7    9 o  118.463   3.6557  130.447   4.9363  106.480   5.3933 23.96716 7.311314 
1 1 1   -9   -7   10 o  111.557   3.5451  115.969   4.8171  107.145   5.2026 8.824654 7.090244 
1 1 1   -9   -7   11 f  218.243   6.7711  220.842   9.0607  215.644   10.065 5.197327 13.54227 
1 1 1   -9   -7   12 o  147.050   4.7195  152.274   6.3837  141.825   6.9529 10.44920 9.438991 
1 1 1   -9   -7   13 o  132.360   4.1771  138.622   5.9708  126.098   5.8431 12.52481 8.354177 
1 1 1   -9   -7   14 o  151.104   4.4849  149.312   6.5504  152.895   6.1277 -3.583206 8.969814 
1 1 1   -9   -7   15 o   78.602   2.8471   78.650   3.7270   78.555   4.3051 0.9555054E-01 5.694264 
1 1 1   -9   -7   16 o   57.032   2.2416   58.296   2.7410   55.768   3.5476 2.528194 4.483146 
1 1 1   -9   -7   17 o   62.678   2.2384   61.069   3.1033   64.287   3.2267 -3.218018 4.476807 
1 1 1   -9   -7   18 o   68.097   2.3345   66.054   3.2226   70.141   3.3787 -4.086784 4.669096 
1 1 1   -9   -7   19 o   41.954   2.0096   38.837   2.8460   45.071   2.8380 -6.233231 4.019149 
1 1 1   -9   -7   20 f   47.895   1.7650   44.966   2.6002   50.825   2.3874 -5.858532 3.529981 
1 1 1   -9   -7   21 o   49.105   2.1394   48.996   2.7551   49.215   3.2737 -0.2192802 4.278796 
1 1 1   -9   -7   22 o   29.725   2.5326   27.405   3.2874   32.046   3.8536 -4.640821 5.065267 
1 1 1   -9   -7   23 o   42.445   2.2131   39.766   2.8373   45.125   3.3973 -5.358746 4.426274 
1 1 1   -9   -7   24 o   66.602   2.4979   65.734   3.1425   67.469   3.8836 -1.734253 4.995723 
1 1 1   -9   -7   25 o   21.404   3.5921   22.196   4.5896   20.611   5.5272 1.584898 7.184278 
1 1 1   -9   -7   26 o   15.475   4.2745   14.415   6.2176   16.535   5.8675 -2.119505 8.549029 
1 1 1   -9   -7   27 o   20.581   4.6036   23.168   7.0429   17.995   5.9304 5.173643 9.207140 
1 1 1   -9   -7   28 o   25.218   4.2854   20.146   7.3050   30.291   4.4829 -10.14441 8.570867 
1 1 1   -9   -7   29 o   15.028   4.4425   17.988   7.1308   12.068   5.3005 5.919972 8.885032 
1 1 1   -9   -6    1 o   86.409   2.6717   81.201   3.9014   91.616   3.6512 -10.41501 5.343384 
1 1 1   -9   -6    2 o  202.730   5.2490  203.993   7.4080  201.467   7.4384 2.525513 10.49800 
1 1 1   -9   -6    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -6    4 o  150.009   7.1857  ?   ?   150.009   7.1857      ?      ? 
1 1 1   -9   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -6    6 o   73.417   2.2936  ?   ?    73.417   2.2936      ?      ? 
1 1 1   -9   -6    7 o  136.532   3.8896  ?   ?   136.532   3.8896      ?      ? 
1 1 1   -9   -6    8 o  134.671   3.6775  133.816   5.0743  135.525   5.3242 -1.709076 7.354964 
1 1 1   -9   -6    9 o  140.440   5.5302  140.440   5.5302  ?   ?       ?      ? 
1 1 1   -9   -6   10 o   89.292   3.0097  100.066   3.9648   78.518   4.5291 21.54822 6.019338 
1 1 1   -9   -6   11 o   10.182   2.1053   12.052   3.1988   8.3112   2.7381 3.740755 4.210679 
1 1 1   -9   -6   12 o   75.026   2.1821   72.043   3.1354   78.010   3.0356 -5.966919 4.364121 
1 1 1   -9   -6   13 o   43.745   1.6356   40.897   2.2017   46.593   2.4193 -5.696575 3.271193 
1 1 1   -9   -6   14 o  142.491   4.6667  144.375   6.6989  140.608   6.4989 3.767548 9.333339 
1 1 1   -9   -6   15 o   90.137   2.7785   88.486   4.0559   91.787   3.7988 -3.301132 5.557062 
1 1 1   -9   -6   16 o   79.291   2.3844   78.085   3.3820   80.497   3.3622 -2.411957 4.768859 
1 1 1   -9   -6   17 o   17.111   2.7563   17.441   3.9176   16.781   3.8782 0.6593838 5.512515 
1 1 1   -9   -6   18 o   54.498   2.2279   60.466   2.8777   48.529   3.4018 11.93653 4.455722 
1 1 1   -9   -6   19 o  101.123   3.0988   97.440   4.6850  104.807   4.0571 -7.366524 6.197577 
1 1 1   -9   -6   20 o   37.576   2.0184   37.456   2.7942   37.696   2.9135 -0.2395782 4.036856 
1 1 1   -9   -6   21 o   43.297   2.0924   41.625   2.7160   44.968   3.1837 -3.342834 4.184802 
1 1 1   -9   -6   22 o   27.872   2.5592   25.676   3.5122   30.067   3.7232 -4.390707 5.118368 
1 1 1   -9   -6   23 o   16.238   3.4449   19.344   4.7002   13.132   5.0375 6.211613 6.889708 
1 1 1   -9   -6   24 o   45.569   2.2949   43.782   3.0098   47.357   3.4651 -3.574970 4.589726 
1 1 1   -9   -6   25 o   24.250   3.2233   19.484   5.2069   29.016   3.8010 -9.532351 6.446636 
1 1 1   -9   -6   26 o   51.166   2.9219   49.716   4.5781   52.615   3.6321 -2.899723 5.843875 
1 1 1   -9   -6   27 o   21.399   4.2963   21.341   6.5299   21.457   5.5850 -0.1154633 8.592510 
1 1 1   -9   -6   28 o   17.537   4.4405   18.514   6.6931   16.560   5.8374 1.954576 8.881063 
1 1 1   -9   -6   29 o   13.432   4.1118   14.193   6.1839   12.671   5.4208 1.522267 8.223505 
1 1 1   -9   -6   30 o   17.223   4.1470   16.798   5.4802   17.648   6.2256 -0.8498135 8.293965 
1 1 1   -9   -5    1 o  230.732   10.559  230.732   10.559  ?   ?       ?      ? 
1 1 1   -9   -5    2 o  108.208   3.2070  118.234   4.4264   98.182   4.6418 20.05282 6.413984 
1 1 1   -9   -5    3 o  129.459   4.1990  154.147   5.9708  104.771   5.9055 49.37572 8.397958 
1 1 1   -9   -5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -5    8 o   37.414   2.0322  ?   ?    37.414   2.0322      ?      ? 
1 1 1   -9   -5    9 o   95.149   2.9024  107.504   3.7337   82.795   4.4448 24.70895 5.804892 
1 1 1   -9   -5   10 f   62.935   1.7919   62.259   2.5495   63.611   2.5185 -1.352684 3.583726 
1 1 1   -9   -5   11 o   83.420   2.8791   83.871   3.5989   82.970   4.4950 0.9007492 5.758204 
1 1 1   -9   -5   12 o   63.083   2.4827   76.153   3.1736   50.013   3.8187 26.14005 4.965301 
1 1 1   -9   -5   13 o   99.290   3.0393  100.368   4.6085   98.212   3.9639 2.156502 6.078688 
1 1 1   -9   -5   14 o  157.991   4.5363  160.510   6.9720  155.472   5.8056 5.038177 9.072666 
1 1 1   -9   -5   15 o   51.005   1.7707   47.073   2.7272   54.938   2.2592 -7.865013 3.541396 
1 1 1   -9   -5   16 o  130.898   4.8988  137.468   6.5272  124.328   7.3068 13.13993 9.797629 
1 1 1   -9   -5   17 o   64.202   2.3304   62.659   2.8631   65.744   3.6777 -3.084858 4.660725 
1 1 1   -9   -5   18 o   57.112   2.1174   59.338   2.9358   54.886   3.0520 4.451733 4.234796 
1 1 1   -9   -5   19 o   89.997   2.9870   91.403   4.2049   88.591   4.2435 2.812218 5.973984 
1 1 1   -9   -5   20 o  112.325   3.8060  116.357   5.1435  108.292   5.6113 8.064514 7.611958 
1 1 1   -9   -5   21 o   43.143   2.0488   40.980   2.8896   45.306   2.9052 -4.325722 4.097532 
1 1 1   -9   -5   22 o   72.669   2.8509   72.595   3.7586   72.742   4.2877 -0.1468735 5.701833 
1 1 1   -9   -5   23 o   55.640   2.0815   54.563   3.2638   56.716   2.5842 -2.153652 4.163041 
1 1 1   -9   -5   24 o   27.434   2.5112   26.818   3.1914   28.049   3.8781 -1.231318 5.022409 
1 1 1   -9   -5   25 o   16.542   3.7056   18.521   5.2106   14.562   5.2702 3.959113 7.411169 
1 1 1   -9   -5   26 o   13.744   3.7150   14.621   5.4047   12.868   5.0983 1.752769 7.429916 
1 1 1   -9   -5   27 o   30.059   2.8265   30.391   3.8486   29.728   4.1405 0.6636677 5.652950 
1 1 1   -9   -5   28 o   17.791   4.4482   18.781   6.7245   16.801   5.8246 1.979628 8.896363 
1 1 1   -9   -5   29 o   14.220   4.2725   13.478   5.4289   14.961   6.5988 -1.482907 8.545053 
1 1 1   -9   -5   30 o   29.817   4.5332   30.396   7.2587   29.238   5.4325 1.158144 9.066498 
1 1 1   -9   -4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -4    2 o   83.748   2.5570   73.269   3.8071   94.227   3.4145 -20.95756 5.113988 
1 1 1   -9   -4    3 o  233.791   6.9021  213.848   10.971  253.734   8.3779 -39.88599 13.80415 
1 1 1   -9   -4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -4    9 o  147.192   5.5859  147.192   5.5859  ?   ?       ?      ? 
1 1 1   -9   -4   10 f   57.353   1.6396   54.967   2.4865   59.739   2.1378 -4.772369 3.279197 
1 1 1   -9   -4   11 o   58.992   2.8393  ?   ?    58.992   2.8393      ?      ? 
1 1 1   -9   -4   12 o   90.695   2.7751  100.776   3.6627   80.614   4.1701 20.16277 5.550195 
1 1 1   -9   -4   13 o  110.701   3.4009   98.127   5.1347  123.275   4.4609 -25.14819 6.801775 
1 1 1   -9   -4   14 o  187.902   8.6590  187.902   8.6590  ?   ?       ?      ? 
1 1 1   -9   -4   15 o  150.263   4.3775  151.651   6.4332  148.876   5.9383 2.775436 8.754937 
1 1 1   -9   -4   16 o   96.931   2.7734   94.582   3.8495   99.280   3.9936 -4.697922 5.546870 
1 1 1   -9   -4   17 o   61.445   1.8590   58.452   2.5988   64.438   2.6588 -5.985645 3.717960 
1 1 1   -9   -4   18 o   56.197   1.9032   52.580   2.5987   59.814   2.7813 -7.233597 3.806426 
1 1 1   -9   -4   19 o  110.604   3.5604  114.232   4.7639  106.975   5.2926 7.256996 7.120855 
1 1 1   -9   -4   20 o  101.360   4.1098   89.448   6.6442  113.272   4.8391 -23.82423 8.219640 
1 1 1   -9   -4   21 o   81.995   4.2494  ?   ?    81.995   4.2494      ?      ? 
1 1 1   -9   -4   22 o   33.045   2.0524   33.889   3.1351   32.201   2.6497 1.688431 4.104805 
1 1 1   -9   -4   23 o   73.436   2.7496   72.030   3.6677   74.843   4.0976 -2.814003 5.499293 
1 1 1   -9   -4   24 o   42.218   2.3289   43.067   3.0272   41.369   3.5400 1.698280 4.657784 
1 1 1   -9   -4   25 o   42.227   2.3281   42.918   2.9035   41.535   3.6400 1.382439 4.656186 
1 1 1   -9   -4   26 o   72.390   2.9060   73.641   3.9863   71.139   4.2294 2.502350 5.811957 
1 1 1   -9   -4   27 o   29.177   2.8686   26.650   4.1993   31.704   3.9090 -5.053787 5.737146 
1 1 1   -9   -4   28 o   30.292   3.1626   30.924   4.3265   29.659   4.6141 1.265293 6.325253 
1 1 1   -9   -4   29 o   17.150   4.6269   17.494   7.2910   16.806   5.6987 0.6879539 9.253846 
1 1 1   -9   -4   30 o   15.747   4.0628   12.961   5.3953   18.533   6.0759 -5.572691 8.125615 
1 1 1   -9   -3    1 o  195.348   9.6558  ?   ?   195.348   9.6558      ?      ? 
1 1 1   -9   -3    2 o  254.579   8.4759  231.152   13.121  278.005   10.733 -46.85335 16.95182 
1 1 1   -9   -3    3 o  180.993   4.5952  182.195   6.5964  179.791   6.3992 2.404068 9.190308 
1 1 1   -9   -3    4 o  204.954   6.4544  178.250   10.603  231.658   7.3636 -53.40778 12.90879 
1 1 1   -9   -3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -3    8 o  129.916   4.9401  129.916   4.9401  ?   ?       ?      ? 
1 1 1   -9   -3    9 o  162.587   4.9585  180.537   5.9255  144.638   7.9522 35.89899 9.917062 
1 1 1   -9   -3   10 o  177.231   8.6049  ?   ?   177.231   8.6049      ?      ? 
1 1 1   -9   -3   11 o   65.103   1.9893   70.790   2.5666   59.417   3.0399 11.37347 3.978540 
1 1 1   -9   -3   12 o  188.560   5.5402  187.464   8.7309  189.656   6.8226 -2.192032 11.08049 
1 1 1   -9   -3   13 o  205.497   6.4518  202.419   8.3675  208.575   9.8229 -6.156586 12.90370 
1 1 1   -9   -3   14 o   83.239   2.8042   90.509   3.9921   75.969   3.9392 14.53944 5.608411 
1 1 1   -9   -3   15 o   76.215   2.4245   83.247   3.2616   69.184   3.5883 14.06309 4.849095 
1 1 1   -9   -3   16 o   67.986   2.9983   61.685   4.1454   74.286   4.3329 -12.60135 5.996530 
1 1 1   -9   -3   17 o  164.310   7.4653  ?   ?   164.310   7.4653      ?      ? 
1 1 1   -9   -3   18 o   43.053   1.7758   41.872   2.4440   44.235   2.5770 -2.363964 3.551671 
1 1 1   -9   -3   19 o   99.160   4.7880  ?   ?    99.160   4.7880      ?      ? 
1 1 1   -9   -3   20 o   69.137   2.2810   67.778   3.4916   70.497   2.9359 -2.719238 4.561918 
1 1 1   -9   -3   21 o   59.994   2.3962   59.019   3.3907   60.970   3.3868 -1.950310 4.792462 
1 1 1   -9   -3   22 o   50.832   2.1760   49.541   3.1889   52.123   2.9615 -2.582165 4.351938 
1 1 1   -9   -3   23 o   45.807   2.0621   41.952   2.8899   49.662   2.9423 -7.709335 4.124175 
1 1 1   -9   -3   24 o   50.655   2.2200   51.531   2.8432   49.779   3.4102 1.752258 4.439956 
1 1 1   -9   -3   25 o   62.937   2.6629   67.937   3.6637   57.937   3.8655 9.999660 5.325827 
1 1 1   -9   -3   26 o   61.964   2.7324   60.057   3.8071   63.872   3.9205 -3.815556 5.464871 
1 1 1   -9   -3   27 o   44.032   2.7761   38.771   3.8925   49.292   3.9591 -10.52143 5.552109 
1 1 1   -9   -3   28 o   14.164   4.1622   14.797   5.4393   13.530   6.3017 1.267602 8.324455 
1 1 1   -9   -3   29 o   58.042   3.6305   56.834   6.1943   59.250   3.7886 -2.416328 7.261088 
1 1 1   -9   -3   30 o   20.171   4.8764   18.106   7.5752   22.237   6.1429 -4.131723 9.752882 
1 1 1   -9   -3   31 o   10.602   3.4290   9.0590   4.3367   12.145   5.3128 -3.085743 6.858027 
1 1 1   -9   -2    1 o  274.422   7.6305  273.714   10.956  275.131   10.624 -1.417114 15.26107 
1 1 1   -9   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -2    3 o  166.082   4.2263  165.654   6.0110  166.510   5.9425 -0.8558197 8.452533 
1 1 1   -9   -2    4 o  276.977   9.9679  ?   ?   276.977   9.9679      ?      ? 
1 1 1   -9   -2    5 o  155.656   3.9190  155.816   5.6119  155.496   5.4717 0.3192902 7.837946 
1 1 1   -9   -2    6 o   68.757   1.8881   68.757   1.8881  ?   ?       ?      ? 
1 1 1   -9   -2    7 o  149.369   4.0669  149.369   4.0669  ?   ?       ?      ? 
1 1 1   -9   -2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -2    9 o  202.464   5.2890  199.959   5.8644  204.970   8.8036 -5.011230 10.57799 
1 1 1   -9   -2   10 o  147.838   4.3764  146.547   6.1485  149.130   6.2296 -2.582138 8.752794 
1 1 1   -9   -2   11 o   18.480   1.1836   19.910   1.8672   17.049   1.4550 2.861706 2.367175 
1 1 1   -9   -2   12 o  117.007   4.1610   85.321   6.7827  148.693   4.8219 -63.37273 8.322020 
1 1 1   -9   -2   13 f  144.333   4.4653  133.286   7.2166  155.381   5.2607 -22.09427 8.930525 
1 1 1   -9   -2   14 o   67.146   2.2297   73.184   3.1734   61.107   3.1329 12.07747 4.459307 
1 1 1   -9   -2   15 o   57.354   2.7892  ?   ?    57.354   2.7892      ?      ? 
1 1 1   -9   -2   16 o  204.328   6.2780  236.118   8.9429  172.538   8.8135 63.58008 12.55602 
1 1 1   -9   -2   17 o   78.775   3.0076   78.332   4.2527   79.218   4.2539 -0.8858185 6.015109 
1 1 1   -9   -2   18 o   62.219   3.7665  ?   ?    62.219   3.7665      ?      ? 
1 1 1   -9   -2   19 o   37.648   1.9587   38.827   2.8681   36.469   2.6684 2.358250 3.917398 
1 1 1   -9   -2   20 f  126.322   5.3056  121.128   8.1887  131.517   6.7485 -10.38847 10.61115 
1 1 1   -9   -2   21 o   70.286   2.7594   69.181   3.9260   71.391   3.8786 -2.209892 5.518818 
1 1 1   -9   -2   22 o   64.657   2.4249   61.297   3.2253   68.016   3.6218 -6.718369 4.849739 
1 1 1   -9   -2   23 o   27.913   2.3893   28.463   3.1704   27.363   3.5755 1.099592 4.778658 
1 1 1   -9   -2   24 o   45.179   2.1919   47.146   3.0648   43.212   3.1344 3.934036 4.383752 
1 1 1   -9   -2   25 o   10.199   3.0363   10.840   4.6155   9.5573   3.9463 1.282877 6.072552 
1 1 1   -9   -2   26 o   52.883   2.4033   54.665   3.1898   51.101   3.5955 3.563423 4.806535 
1 1 1   -9   -2   27 o   26.268   2.9279   27.333   3.6375   25.203   4.5889 2.130125 5.855729 
1 1 1   -9   -2   28 o   71.492   2.7963   68.950   3.8618   74.035   4.0452 -5.084808 5.592612 
1 1 1   -9   -2   29 o   20.165   3.7907   16.878   5.3428   23.452   5.3788 -6.574175 7.581394 
1 1 1   -9   -2   30 o   12.599   3.7902   12.257   5.3180   12.941   5.4021 -0.6834497 7.580435 
1 1 1   -9   -2   31 o   34.601   3.2177   34.603   4.4666   34.600   4.6329 0.3681183E-02 6.435343 
1 1 1   -9   -1    1 o  364.451   13.712  364.451   13.712  ?   ?       ?      ? 
1 1 1   -9   -1    2 o  263.630   7.0072  263.328   9.8656  263.932   9.9536 -0.6039124 14.01444 
1 1 1   -9   -1    3 o  111.436   3.0357  109.132   4.5767  113.739   3.9895 -4.606987 6.071439 
1 1 1   -9   -1    4 o   54.124   1.4927   54.312   2.0450   53.936   2.1751 0.3758965 2.985420 
1 1 1   -9   -1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -1    6 o  141.229   3.2233  143.164   3.7012  139.293   5.2782 3.870468 6.446564 
1 1 1   -9   -1    7 o  289.553   10.305  289.553   10.305  ?   ?       ?      ? 
1 1 1   -9   -1    8 o   73.003   2.2396   73.003   2.2396  ?   ?       ?      ? 
1 1 1   -9   -1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9   -1   10 o  185.378   6.4266  189.390   8.0053  181.367   10.056 8.023193 12.85328 
1 1 1   -9   -1   11 o   40.822   1.2592   41.069   1.5253   40.575   2.0038 0.4948273 2.518301 
1 1 1   -9   -1   12 o  121.268   5.0699  ?   ?   121.268   5.0699      ?      ? 
1 1 1   -9   -1   13 o   55.467   1.8348   61.245   2.5108   49.689   2.6763 11.55593 3.669691 
1 1 1   -9   -1   14 f  122.959   5.2751   81.593   8.4025  164.324   6.3802 -82.73022 10.55026 
1 1 1   -9   -1   15 o   40.850   1.8935   31.388   2.9398   50.312   2.3871 -18.92435 3.786938 
1 1 1   -9   -1   16 o  120.799   3.4435  119.266   4.9812  122.331   4.7559 -3.065590 6.887052 
1 1 1   -9   -1   17 f   43.708   1.7501   41.631   2.6241   45.785   2.3163 -4.154461 3.500111 
1 1 1   -9   -1   18 o  135.946   4.3837  147.386   6.2587  124.506   6.1398 22.88003 8.767473 
1 1 1   -9   -1   19 o  103.239   4.0586   95.622   6.3456  110.856   5.0620 -15.23372 8.117256 
1 1 1   -9   -1   20 o   30.136   2.5871   10.525   4.3958   49.747   2.7294 -39.22163 5.174199 
1 1 1   -9   -1   21 o   36.913   2.1015   34.925   3.0271   38.902   2.9157 -3.976711 4.202907 
1 1 1   -9   -1   22 o   30.150   2.8261   12.886   4.9255   47.414   2.7724 -34.52706 5.652140 
1 1 1   -9   -1   23 o   93.679   3.1401   93.172   4.2284   94.187   4.6435 -1.014587 6.280228 
1 1 1   -9   -1   24 o   61.022   2.7286   50.563   3.8484   71.481   3.8693 -20.91784 5.457251 
1 1 1   -9   -1   25 o   21.752   3.0608   14.421   5.2789   29.083   3.0993 -14.66234 6.121507 
1 1 1   -9   -1   26 o   50.979   2.6057   51.199   3.5201   50.759   3.8430 0.4391136 5.211464 
1 1 1   -9   -1   27 o   10.552   3.2623   10.791   4.6284   10.313   4.5989 0.4781055 6.524670 
1 1 1   -9   -1   28 o   36.426   2.3958   34.147   3.4731   38.705   3.3010 -4.557369 4.791524 
1 1 1   -9   -1   29 o   12.971   3.6681   12.466   5.1286   13.475   5.2458 -1.009383 7.336296 
1 1 1   -9   -1   30 o   15.603   4.5342   14.098   5.5308   17.108   7.1866 -3.009921 9.068482 
1 1 1   -9   -1   31 o   13.752   3.8663   12.908   5.4215   14.595   5.5136 -1.687688 7.732566 
1 1 1   -9    0    1 o   59.132   1.6583   60.664   2.2970   57.599   2.3925 3.064842 3.316669 
1 1 1   -9    0    2 o  312.714   8.8603  314.890   12.286  310.538   12.771 4.352112 17.72069 
1 1 1   -9    0    3 o  221.643   5.9826  223.022   7.9211  220.263   8.9679 2.759705 11.96519 
1 1 1   -9    0    4 o  277.712   10.985  277.712   10.985  ?   ?       ?      ? 
1 1 1   -9    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0    6 o  109.118   2.4279  107.959   2.8109  110.277   3.9596 -2.317551 4.855851 
1 1 1   -9    0    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    0    8 o  264.907   11.009  264.907   11.009  ?   ?       ?      ? 
1 1 1   -9    0    9 o  202.316   5.9090  202.316   5.9090  ?   ?       ?      ? 
1 1 1   -9    0   10 o  208.428   6.2581  208.428   6.2581  ?   ?       ?      ? 
1 1 1   -9    0   11 o  139.102   4.7255  155.616   6.6113  122.589   6.7537 33.02738 9.451027 
1 1 1   -9    0   12 o  192.340   6.1350  207.125   8.3070  177.555   9.0303 29.56982 12.26997 
1 1 1   -9    0   13 o  153.524   4.9488  172.606   5.1701  134.442   8.4400 38.16377 9.897613 
1 1 1   -9    0   14 f  254.975   13.397  ?   ?   254.975   13.397      ?      ? 
1 1 1   -9    0   15 o   50.231   1.7353   53.090   2.6786   47.372   2.2067 5.718559 3.470549 
1 1 1   -9    0   16 o   90.091   3.4877   63.025   5.6651  117.158   4.0699 -54.13351 6.975485 
1 1 1   -9    0   17 o   30.834   1.8066   25.729   2.6767   35.939   2.4270 -10.20985 3.613163 
1 1 1   -9    0   18 o   92.222   3.1880   88.462   4.7534   95.982   4.2494 -7.519203 6.375935 
1 1 1   -9    0   19 o  105.606   3.4944  119.919   4.8712   91.293   5.0115 28.62627 6.988831 
1 1 1   -9    0   20 o   83.522   3.5360   66.124   5.4302  100.921   4.5306 -34.79751 7.072012 
1 1 1   -9    0   21 o   69.643   2.6461   63.616   3.6741   75.670   3.8090 -12.05396 5.292184 
1 1 1   -9    0   22 o   19.506   2.8931   15.406   4.6926   23.607   3.3851 -8.201627 5.786126 
1 1 1   -9    0   23 o   55.401   2.5212   55.612   3.5793   55.190   3.5518 0.4220543 5.042480 
1 1 1   -9    0   24 o   36.454   2.4328   31.274   3.5294   41.633   3.3493 -10.35913 4.865622 
1 1 1   -9    0   25 o   49.389   2.4242   47.816   3.4265   50.962   3.4302 -3.146507 4.848432 
1 1 1   -9    0   26 o   26.750   3.1520   22.075   5.2667   31.426   3.4644 -9.351017 6.304012 
1 1 1   -9    0   27 o   14.607   3.4124   10.220   4.6190   18.995   5.0243 -8.774929 6.824819 
1 1 1   -9    0   28 o   35.788   2.7946   38.027   3.7215   33.549   4.1701 4.478775 5.589246 
1 1 1   -9    0   29 o   18.603   4.0050   17.198   6.0307   20.008   5.2719 -2.809504 8.010075 
1 1 1   -9    0   30 o   10.899   3.4126   11.801   5.0955   9.9962   4.5409 1.805156 6.825253 
1 1 1   -9    0   31 o   15.161   4.3303   15.877   6.6384   14.444   5.5621 1.432125 8.660551 
1 1 1   -9    1    1 o  280.003   8.3737  272.865   12.037  287.141   11.644 -14.27606 16.74733 
1 1 1   -9    1    2 f  220.751   5.9463  220.840   8.3544  220.663   8.4640 0.1776123 11.89269 
1 1 1   -9    1    3 o  166.196   4.6506  165.395   6.3775  166.997   6.7705 -1.602890 9.301195 
1 1 1   -9    1    4 o  313.859   12.811  313.859   12.811  ?   ?       ?      ? 
1 1 1   -9    1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    1    6 o  279.845   7.2314  279.690   8.7500  280.000   11.516 -0.3106079 14.46279 
1 1 1   -9    1    7 o  274.955   7.5419  274.370   11.340  275.540   9.9465 -1.169495 15.08375 
1 1 1   -9    1    8 o   87.991   2.5987   87.991   2.5987  ?   ?       ?      ? 
1 1 1   -9    1    9 o   66.667   2.0306   66.667   2.0306  ?   ?       ?      ? 
1 1 1   -9    1   10 o  157.944   6.4338  157.944   6.4338  ?   ?       ?      ? 
1 1 1   -9    1   11 o  151.183   4.4898  158.465   6.6057  143.901   6.0825 14.56409 8.979590 
1 1 1   -9    1   12 o  193.820   5.8348  216.913   8.6354  170.727   7.8491 46.18681 11.66954 
1 1 1   -9    1   13 o   42.394   1.3235   37.809   1.7224   46.979   2.0100 -9.170010 2.647033 
1 1 1   -9    1   14 o   97.941   2.5133   91.876   3.3676  104.007   3.7319 -12.13107 5.026691 
1 1 1   -9    1   15 o   33.587   2.5311   12.577   4.6715   54.597   1.9501 -42.01950 5.062237 
1 1 1   -9    1   16 o  154.896   9.6921   68.187   18.301  241.605   6.3907 -173.4180 19.38429 
1 1 1   -9    1   17 o  112.897   3.7743  116.579   6.0031  109.215   4.5763 7.364586 7.548518 
1 1 1   -9    1   18 o  152.612   5.2590  150.165   7.9309  155.060   6.9086 -4.895187 10.51797 
1 1 1   -9    1   19 o   39.923   3.1242   14.735   5.5360   65.112   2.8976 -50.37699 6.248492 
1 1 1   -9    1   20 o  112.409   4.3570  109.166   6.1131  115.652   6.2099 -6.485687 8.713969 
1 1 1   -9    1   21 o   51.019   3.4132   25.249   6.2857   76.789   2.6628 -51.53994 6.826466 
1 1 1   -9    1   22 o   43.340   3.4433   16.054   6.0191   70.626   3.3458 -54.57262 6.886547 
1 1 1   -9    1   23 o   36.910   2.9600   16.833   5.4271   56.987   2.3648 -40.15464 5.919907 
1 1 1   -9    1   24 o   39.666   2.7888   26.082   4.7843   53.249   2.8669 -27.16665 5.577507 
1 1 1   -9    1   25 o   34.505   2.3471   32.769   3.4906   36.242   3.1386 -3.473354 4.694161 
1 1 1   -9    1   26 o   48.140   2.3488   54.682   3.2658   41.599   3.3765 13.08288 4.697510 
1 1 1   -9    1   27 o   34.344   3.1005   24.138   5.3995   44.550   3.0494 -20.41128 6.201043 
1 1 1   -9    1   28 o   27.301   3.3096   28.303   5.3145   26.299   3.9460 2.004066 6.619262 
1 1 1   -9    1   29 o   15.144   3.6910   13.449   5.6393   16.838   4.7637 -3.389380 7.382032 
1 1 1   -9    1   30 o   23.835   5.0114   25.483   8.8534   22.187   4.6982 3.295681 10.02276 
1 1 1   -9    1   31 o   30.173   3.6693   30.864   5.7803   29.482   4.5214 1.382544 7.338580 
1 1 1   -9    2    1 o  294.403   7.8781  294.341   10.320  294.466   11.906 -0.1251831 15.75612 
1 1 1   -9    2    2 o  268.687   7.2639  268.338   10.044  269.036   10.496 -0.6985779 14.52790 
1 1 1   -9    2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -9    2    4 o  234.521   6.4789  232.705   9.7291  236.338   8.5586 -3.632660 12.95784 
1 1 1   -9    2    5 o  226.683   6.1764  226.466   9.1694  226.900   8.2774 -0.4348755 12.35289 
1 1 1   -9    2    6 o  186.956   5.5026  186.551   7.8339  187.361   7.7295 -0.8103943 11.00524 
1 1 1   -9    2    7 o  236.174   6.3403  236.138   8.5655  236.210   9.3505 -0.7191467E-01 12.68069 
1 1 1   -9    2    8 o  136.248   3.6284  130.383   4.0328  142.114   6.0329 -11.73093 7.256718 
1 1 1   -9    2    9 o   90.487   2.7390   90.487   2.7390  ?   ?       ?      ? 
1 1 1   -9    2   10 o  155.371   4.6902  155.371   4.6902  ?   ?       ?      ? 
1 1 1   -9    2   11 f   93.509   2.8582   99.849   4.1529   87.169   3.9281 12.67995 5.716339 
1 1 1   -9    2   12 o  147.266   3.8786  160.180   4.3749  134.352   6.4057 25.82816 7.757103 
1 1 1   -9    2   13 o  141.877   4.4310  150.689   6.5054  133.066   6.0180 17.62306 8.862057 
1 1 1   -9    2   14 o   80.340   2.3017   86.053   3.4088   74.628   3.0938 11.42524 4.603458 
1 1 1   -9    2   15 o  111.082   2.9935  111.836   3.8973  110.329   4.5448 1.506622 5.986948 
1 1 1   -9    2   16 o   57.005   2.9279  ?   ?    57.005   2.9279      ?      ? 
1 1 1   -9    2   17 o   11.837   2.6257   10.312   3.8616   13.361   3.5587 -3.048480 5.251317 
1 1 1   -9    2   18 o   39.008   2.5801   22.800   4.5653   55.216   2.4056 -32.41633 5.160284 
1 1 1   -9    2   19 o  186.649   8.1609  ?   ?   186.649   8.1609      ?      ? 
1 1 1   -9    2   20 o  103.098   4.1634   87.115   5.9174  119.080   5.8584 -31.96573 8.326849 
1 1 1   -9    2   21 o  116.925   3.8957  124.534   5.2704  109.316   5.7385 15.21795 7.791469 
1 1 1   -9    2   22 o   43.736   2.0936   38.951   3.1836   48.521   2.7199 -9.570168 4.187266 
1 1 1   -9    2   23 o   48.575   3.9373   19.279   6.7014   77.870   4.1353 -58.59064 7.874635 
1 1 1   -9    2   24 o   38.890   3.2242   14.809   5.5863   62.970   3.2210 -48.16074 6.448339 
1 1 1   -9    2   25 o   16.752   3.2364   12.237   5.0182   21.266   4.0883 -9.028630 6.472779 
1 1 1   -9    2   26 o   22.527   3.2046   15.730   5.5337   29.324   3.2336 -13.59438 6.409184 
1 1 1   -9    2   27 o   32.581   2.4791   31.222   3.9193   33.939   3.0370 -2.717028 4.958236 
1 1 1   -9    2   28 o   33.175   2.8707   31.172   4.6945   35.177   3.3053 -4.004963 5.741411 
1 1 1   -9    2   29 o   15.629   3.8357   15.137   5.7096   16.122   5.1237 -0.9847231 7.671494 
1 1 1   -9    2   30 o   19.887   4.1161   20.468   6.4692   19.306   5.0909 1.161997 8.232107 
1 1 1   -9    2   31 o   12.977   3.8549   15.313   6.1880   10.640   4.5989 4.672333 7.709808 
1 1 1   -9    3    1 o  283.749   8.3463  287.232   10.249  280.267   13.176 6.964966 16.69254 
1 1 1   -9    3    2 o  161.541   6.4796  ?   ?   161.541   6.4796      ?      ? 
1 1 1   -9    3    3 o  209.529   6.4447  206.820   9.6907  212.238   8.4986 -5.417526 12.88935 
1 1 1   -9    3    4 f   50.468   1.7457   50.183   2.6399   50.754   2.2848 -0.5714684 3.491336 
1 1 1   -9    3    5 o  140.475   4.0399  139.048   5.7691  141.901   5.6568 -2.852570 8.079741 
1 1 1   -9    3    6 o  284.208   8.1450  281.599   11.825  286.818   11.204 -5.218506 16.29004 
1 1 1   -9    3    7 o  279.397   7.6102  277.122   10.214  281.672   11.284 -4.550323 15.22033 
1 1 1   -9    3    8 o  177.816   4.3959  175.863   4.8006  179.770   7.3653 -3.906830 8.791726 
1 1 1   -9    3    9 o  141.987   4.3656  141.987   4.3656  ?   ?       ?      ? 
1 1 1   -9    3   10 o  102.804   3.2601  102.804   3.2601  ?   ?       ?      ? 
1 1 1   -9    3   11 o   61.317   3.6148   61.317   3.6148  ?   ?       ?      ? 
1 1 1   -9    3   12 o   56.369   1.7269   58.128   2.6794   54.610   2.1794 3.518372 3.453806 
1 1 1   -9    3   13 o   88.570   2.3827   90.297   2.8201   86.844   3.8414 3.452682 4.765461 
1 1 1   -9    3   14 o   87.141   2.3399   89.993   2.7921   84.289   3.7556 5.703972 4.679751 
1 1 1   -9    3   15 o   39.433   1.2973   37.831   1.7253   41.034   1.9378 -3.202202 2.594566 
1 1 1   -9    3   16 o   61.308   1.6427   59.773   2.1486   62.843   2.4854 -3.070522 3.285407 
1 1 1   -9    3   17 o   74.330   2.1008   74.000   2.5673   74.660   3.3261 -0.6598816 4.201639 
1 1 1   -9    3   18 o   57.895   3.4657   33.435   5.5248   82.355   4.1857 -48.91989 6.931350 
1 1 1   -9    3   19 o   43.989   3.3172   14.001   5.7552   73.978   3.3007 -59.97710 6.634489 
1 1 1   -9    3   20 o  144.948   6.8105  126.450   12.064  163.445   6.3235 -36.99553 13.62096 
1 1 1   -9    3   21 f   72.492   5.1513   28.079   9.3338  116.905   4.3616 -88.82581 10.30256 
1 1 1   -9    3   22 f   67.998   2.5374   64.830   3.8089   71.166   3.3533 -6.335236 5.074709 
1 1 1   -9    3   23 f   17.855   2.7658   11.897   4.5509   23.812   3.1446 -11.91560 5.531697 
1 1 1   -9    3   24 o   18.543   3.2688   16.822   5.1391   20.264   4.0408 -3.442396 6.537519 
1 1 1   -9    3   25 o   33.532   2.2995   32.864   3.5223   34.201   2.9570 -1.336617 4.598963 
1 1 1   -9    3   26 o   50.882   2.3743   52.897   3.4500   48.867   3.2630 4.029743 4.748657 
1 1 1   -9    3   27 o   35.799   2.4353   36.403   3.5406   35.194   3.3447 1.209312 4.870593 
1 1 1   -9    3   28 o   37.029   2.8115   39.139   4.4283   34.918   3.4651 4.220425 5.622905 
1 1 1   -9    3   29 o   20.815   3.4840   15.540   5.7620   26.090   3.9184 -10.54937 6.968090 
1 1 1   -9    3   30 o   27.779   3.5927   24.521   6.2047   31.038   3.6237 -6.516438 7.185326 
1 1 1   -9    3   31 o   45.518   2.8603   50.051   4.0548   40.985   4.0352 9.065933 5.720506 
1 1 1   -9    3   32 o   12.937   3.8754   12.750   5.6972   13.124   5.2550 -0.3745327 7.750749 
1 1 1   -9    4    1 o   91.302   2.4427   90.802   3.5999   91.803   3.3027 -1.001068 4.885403 
1 1 1   -9    4    2 o  209.066   5.8700  204.695   8.3738  213.438   8.2284 -8.743088 11.74000 
1 1 1   -9    4    3 o  182.755   5.0264  181.578   6.7169  183.932   7.4796 -2.354218 10.05289 
1 1 1   -9    4    4 o  116.903   3.4080  115.592   4.8061  118.215   4.8331 -2.622620 6.815995 
1 1 1   -9    4    5 o  115.760   3.3501  114.196   4.8115  117.323   4.6630 -3.126617 6.700240 
1 1 1   -9    4    6 o   36.678   1.5101   36.158   2.2446   37.198   2.0206 -1.039600 3.020166 
1 1 1   -9    4    7 o  327.788   9.4416  328.454   13.728  327.123   12.966 1.331451 18.88322 
1 1 1   -9    4    8 o  181.706   4.1259  181.749   4.6669  181.662   6.8052 0.8676147E-01 8.251775 
1 1 1   -9    4    9 o  142.674   3.6878  134.341   4.4005  151.006   5.9192 -16.66504 7.375693 
1 1 1   -9    4   10 o  134.996   4.1928  134.996   4.1928  ?   ?       ?      ? 
1 1 1   -9    4   11 o   69.118   2.0954   69.118   2.0954  ?   ?       ?      ? 
1 1 1   -9    4   12 o   36.006   1.6160   36.006   1.6160  ?   ?       ?      ? 
1 1 1   -9    4   13 o  248.966   7.1407  250.564   8.2362  247.368   11.667 3.196411 14.28133 
1 1 1   -9    4   14 o  125.001   3.1419  126.060   4.7592  123.942   4.1032 2.117622 6.283844 
1 1 1   -9    4   15 o   23.062   1.4166   24.992   1.7374   21.131   2.2379 3.861057 2.833158 
1 1 1   -9    4   16 o  165.080   4.8693  170.674   6.9961  159.486   6.7746 11.18781 9.738582 
1 1 1   -9    4   17 o  143.816   4.4377  148.663   6.8330  138.968   5.6641 9.694504 8.875409 
1 1 1   -9    4   18 o  101.048   2.6660  101.579   3.2766  100.518   4.2063 1.060768 5.331928 
1 1 1   -9    4   19 o   15.955   2.5041   14.969   3.5838   16.941   3.4984 -1.971983 5.008194 
1 1 1   -9    4   20 o   85.470   6.2896   27.382   10.890  143.559   6.2967 -116.1767 12.57916 
1 1 1   -9    4   21 o   26.092   2.6012   11.378   4.6303   40.806   2.3719 -29.42821 5.202490 
1 1 1   -9    4   22 o   38.481   2.5410   27.642   4.3745   49.319   2.5868 -21.67704 5.082084 
1 1 1   -9    4   23 o   55.254   2.3633   51.638   3.7254   58.871   2.9090 -7.232994 4.726645 
1 1 1   -9    4   24 o   12.568   3.0886   10.241   4.5108   14.896   4.2203 -4.654296 6.177201 
1 1 1   -9    4   25 o   29.027   3.0290   12.173   5.0335   45.881   3.3709 -33.70771 6.057981 
1 1 1   -9    4   26 o   18.508   3.7869   18.676   5.3621   18.340   5.3487 0.3366089 7.573706 
1 1 1   -9    4   27 o   18.143   3.8113   19.204   5.8632   17.082   4.8711 2.122429 7.622612 
1 1 1   -9    4   28 o   18.548   3.8450   17.930   5.8992   19.165   4.9331 -1.234171 7.690047 
1 1 1   -9    4   29 o   23.046   4.5606   23.672   7.8547   22.421   4.6371 1.250580 9.121292 
1 1 1   -9    4   30 o   22.641   3.5353   14.548   6.0040   30.734   3.7344 -16.18655 7.070658 
1 1 1   -9    4   31 o   39.125   3.6121   25.147   6.4374   53.103   3.2787 -27.95583 7.224221 
1 1 1   -9    4   32 o   22.119   4.0780   24.745   5.8192   19.494   5.7145 5.250431 8.155953 
1 1 1   -9    5    1 o  348.210   9.8623  348.359   14.481  348.061   13.392 0.2984314 19.72458 
1 1 1   -9    5    2 o  165.704   4.5421  166.267   6.2246  165.140   6.6164 1.126495 9.084158 
1 1 1   -9    5    3 o  210.325   5.7197  210.834   8.5400  209.816   7.6110 1.018158 11.43933 
1 1 1   -9    5    4 o  119.930   3.5055  119.016   4.9939  120.845   4.9211 -1.829292 7.011082 
1 1 1   -9    5    5 o  185.955   5.0490  186.145   7.4791  185.765   6.7849 0.3798676 10.09807 
1 1 1   -9    5    6 o  213.634   5.9499  211.863   8.7965  215.406   8.0142 -3.543259 11.89986 
1 1 1   -9    5    7 o  233.049   5.3603  235.754   6.4074  230.345   8.5951 5.409027 10.72059 
1 1 1   -9    5    8 o  179.857   4.3677  176.806   5.0229  182.909   7.1468 -6.103073 8.735304 
1 1 1   -9    5    9 o  104.832   2.9551  103.802   3.0292  105.862   5.0748 -2.059731 5.910112 
1 1 1   -9    5   10 o  283.335   8.7828  283.335   8.7828  ?   ?       ?      ? 
1 1 1   -9    5   11 o   92.508   3.3120   92.508   3.3120  ?   ?       ?      ? 
1 1 1   -9    5   12 o   31.236   1.7717   31.236   1.7717  ?   ?       ?      ? 
1 1 1   -9    5   13 o  123.311   4.0097  123.311   4.0097  ?   ?       ?      ? 
1 1 1   -9    5   14 o   66.000   1.7920   66.406   2.1378   65.594   2.8766 0.8113251 3.584018 
1 1 1   -9    5   15 o   27.142   1.3823   25.037   1.9489   29.247   1.9609 -4.210526 2.764664 
1 1 1   -9    5   16 o  102.566   2.9029   99.525   4.8042  105.606   3.2599 -6.081032 5.805834 
1 1 1   -9    5   17 f   51.094   1.7189   55.861   2.4526   46.326   2.4091 9.534824 3.437893 
1 1 1   -9    5   18 o   64.471   1.8782   61.922   2.3925   67.019   2.8961 -5.096462 3.756496 
1 1 1   -9    5   19 o   83.001   2.4899   83.869   4.0817   82.134   2.8525 1.734756 4.979713 
1 1 1   -9    5   20 o  107.221   3.0418  113.390   3.6262  101.053   4.8848 12.33677 6.083639 
1 1 1   -9    5   21 o   76.363   2.4345   87.468   2.6210   65.258   4.1035 22.21016 4.869093 
1 1 1   -9    5   22 o   61.370   2.5270   64.036   3.4655   58.703   3.6787 5.333302 5.054000 
1 1 1   -9    5   23 o   18.487   2.8300   11.449   4.6964   25.524   3.1590 -14.07426 5.659982 
1 1 1   -9    5   24 o   30.571   2.5335   27.867   4.2313   33.274   2.7877 -5.407276 5.067044 
1 1 1   -9    5   25 o   13.923   3.3720   10.576   4.5525   17.269   4.9755 -6.693120 6.743970 
1 1 1   -9    5   26 o   49.819   2.5952   51.278   4.1881   48.360   3.0658 2.917797 5.190319 
1 1 1   -9    5   27 o   45.690   2.3274   47.451   3.5112   43.929   3.0559 3.521999 4.654778 
1 1 1   -9    5   28 o   46.009   2.5288   42.909   3.8966   49.108   3.2244 -6.199348 5.057628 
1 1 1   -9    5   29 o   57.856   2.8707   62.118   4.0100   53.595   4.1091 8.523109 5.741468 
1 1 1   -9    5   30 o   38.502   2.9962   39.447   4.4824   37.556   3.9770 1.891468 5.992339 
1 1 1   -9    5   31 o   27.846   3.8039   32.968   5.1139   22.724   5.6327 10.24434 7.607854 
1 1 1   -9    6    1 o   84.611   2.7261   85.266   3.7795   83.957   3.9296 1.308846 5.452182 
1 1 1   -9    6    2 o  309.600   10.583  312.270   13.185  306.930   16.558 5.339447 21.16613 
1 1 1   -9    6    3 o  174.264   5.5584  175.572   7.8072  172.956   7.9140 2.615433 11.11681 
1 1 1   -9    6    4 o  177.127   4.9173  176.258   7.1707  177.997   6.7305 -1.739044 9.834525 
1 1 1   -9    6    5 o  133.679   4.0296  128.766   5.9461  138.591   5.4402 -9.825302 8.059270 
1 1 1   -9    6    6 f  211.099   6.2028  209.166   8.7847  213.032   8.7596 -3.865448 12.40568 
1 1 1   -9    6    7 o  190.446   4.6567  185.420   5.4254  195.472   7.5699 -10.05226 9.313410 
1 1 1   -9    6    8 o  212.532   4.9568  208.528   6.0346  216.536   7.8653 -8.008621 9.913584 
1 1 1   -9    6    9 o  153.800   4.2343  154.303   4.0163  153.298   7.4557 1.004547 8.468677 
1 1 1   -9    6   10 o  113.974   2.9368  116.699   3.3998  111.249   4.7896 5.449532 5.873598 
1 1 1   -9    6   11 o   84.665   2.6278   84.665   2.6278  ?   ?       ?      ? 
1 1 1   -9    6   12 o   58.078   1.9676   58.078   1.9676  ?   ?       ?      ? 
1 1 1   -9    6   13 o  106.207   3.2814  106.207   3.2814  ?   ?       ?      ? 
1 1 1   -9    6   14 f  127.548   3.2827  127.133   3.9265  127.963   5.2619 -0.8292999 6.565377 
1 1 1   -9    6   15 o   58.734   2.0946   59.801   3.3039   57.667   2.5756 2.133781 4.189188 
1 1 1   -9    6   16 o   44.193   1.6242   45.170   2.5325   43.216   2.0344 1.953907 3.248493 
1 1 1   -9    6   17 o   97.433   2.5544   90.351   3.6046  104.515   3.6203 -14.16374 5.108833 
1 1 1   -9    6   18 o   90.279   2.1917   89.695   2.7738   90.862   3.3943 -1.166817 4.383492 
1 1 1   -9    6   19 o   71.031   2.4227   70.795   3.7349   71.266   3.0869 -0.4710693 4.845461 
1 1 1   -9    6   20 o   81.385   2.2868   83.022   3.0659   79.748   3.3939 3.274582 4.573653 
1 1 1   -9    6   21 o   59.075   1.8797   63.830   2.1333   54.321   3.0956 9.508389 3.759453 
1 1 1   -9    6   22 o  107.670   3.1731  110.192   4.0871  105.148   4.8549 5.043968 6.346248 
1 1 1   -9    6   23 o   58.621   2.1399   58.712   3.0797   58.531   2.9720 0.1810417 4.279868 
1 1 1   -9    6   24 o   76.092   2.6036   69.235   4.0645   82.949   3.2548 -13.71418 5.207124 
1 1 1   -9    6   25 o   25.043   2.7202   10.644   4.6682   39.443   2.7940 -28.79924 5.440456 
1 1 1   -9    6   26 o   23.522   3.1470   22.559   5.0178   24.485   3.7996 -1.925568 6.294090 
1 1 1   -9    6   27 f   25.001   3.2647   14.163   5.5774   35.839   3.3949 -21.67579 6.529408 
1 1 1   -9    6   28 o   32.925   3.4419   16.351   6.1562   49.499   3.0805 -33.14726 6.883874 
1 1 1   -9    6   29 o   18.771   3.7540   14.964   6.0207   22.578   4.4858 -7.613607 7.508083 
1 1 1   -9    6   30 o   16.770   3.7264   12.823   5.6429   20.717   4.8683 -7.893900 7.452740 
1 1 1   -9    6   31 o   18.994   3.2025   10.536   5.0364   27.451   3.9571 -16.91494 6.405036 
1 1 1   -9    7    1 o   70.296   2.3743   74.672   3.2064   65.920   3.5025 8.751633 4.748533 
1 1 1   -9    7    2 o  251.451   8.8810  250.083   12.555  252.818   12.564 -2.735107 17.76209 
1 1 1   -9    7    3 o  147.127   5.0073  146.052   7.2674  148.202   6.8904 -2.149963 10.01463 
1 1 1   -9    7    4 o  224.902   7.9541  225.067   11.340  224.737   11.157 0.3296814 15.90816 
1 1 1   -9    7    5 o  199.332   6.9915  199.388   9.9000  199.276   9.8750 0.1123505 13.98305 
1 1 1   -9    7    6 o   79.470   2.8691   78.792   4.0949   80.148   4.0198 -1.356407 5.738214 
1 1 1   -9    7    7 f   67.385   2.0406   66.694   2.2476   68.076   3.4065 -1.381477 4.081201 
1 1 1   -9    7    8 o  105.472   2.7003  104.718   3.2676  106.225   4.2998 -1.506943 5.400526 
1 1 1   -9    7    9 o  110.023   3.0050  109.880   3.0470  110.167   5.1803 -0.2877274 6.009966 
1 1 1   -9    7   10 o  136.932   4.4621  137.701   4.0575  136.162   7.9486 1.539017 8.924283 
1 1 1   -9    7   11 o   89.388   2.8249   89.388   2.8249  ?   ?       ?      ? 
1 1 1   -9    7   12 o   96.168   2.8471   96.168   2.8471  ?   ?       ?      ? 
1 1 1   -9    7   13 o   83.374   2.4986   83.374   2.4986  ?   ?       ?      ? 
1 1 1   -9    7   14 o   84.188   2.6065   84.188   2.6065  ?   ?       ?      ? 
1 1 1   -9    7   15 o   48.603   1.4666   48.296   1.8772   48.909   2.2539 -0.6127281 2.933255 
1 1 1   -9    7   16 o   58.624   1.6434   60.174   2.0765   57.074   2.5478 3.099861 3.286808 
1 1 1   -9    7   17 o   32.506   1.5181   32.314   1.9726   32.699   2.3080 -0.3849411 3.036140 
1 1 1   -9    7   18 o   77.313   1.9946   73.983   2.6934   80.643   2.9426 -6.659462 3.989196 
1 1 1   -9    7   19 o   47.213   1.6217   45.489   2.2757   48.936   2.3111 -3.446697 3.243471 
1 1 1   -9    7   20 o  101.346   2.6639  101.144   3.0335  101.549   4.3799 -0.4049911 5.327830 
1 1 1   -9    7   21 o   76.846   2.1602   80.783   2.5707   72.908   3.4723 7.875214 4.320397 
1 1 1   -9    7   22 o   60.799   1.8645   60.010   2.3161   61.587   2.9226 -1.576683 3.729050 
1 1 1   -9    7   23 o   54.147   1.7099   53.642   2.1474   54.652   2.6614 -1.009911 3.419770 
1 1 1   -9    7   24 o   45.366   2.0448   46.232   2.8689   44.501   2.9144 1.730141 4.089578 
1 1 1   -9    7   25 o   23.127   2.4326   22.163   3.2200   24.091   3.6471 -1.928596 4.865210 
1 1 1   -9    7   26 o   9.8723   2.9801   9.1004   4.0181   10.644   4.4021 -1.543829 5.960224 
1 1 1   -9    7   27 o   42.310   2.7894   41.897   4.3503   42.723   3.4925 -0.8265533 5.578766 
1 1 1   -9    7   28 o   40.144   2.8705   39.268   4.7061   41.020   3.2880 -1.752037 5.740927 
1 1 1   -9    7   29 o   22.909   3.6597   19.079   6.1786   26.740   3.9241 -7.661388 7.319418 
1 1 1   -9    7   30 o   15.416   4.0658   15.152   6.1594   15.681   5.3089 -0.5290546 8.131539 
1 1 1   -9    7   31 o   15.033   4.0003   13.392   5.8007   16.674   5.5101 -3.282226 8.000576 
1 1 1   -9    8    1 o  127.463   4.3167  128.537   6.3394  126.388   5.8606 2.149010 8.633328 
1 1 1   -9    8    2 o  108.237   3.5379  104.232   5.1034  112.242   4.9013 -8.009674 7.075778 
1 1 1   -9    8    3 o   49.139   2.0685   48.502   2.9737   49.776   2.8762 -1.274139 4.137078 
1 1 1   -9    8    4 o   95.523   3.2096   96.166   4.6786   94.881   4.3951 1.284630 6.419215 
1 1 1   -9    8    5 o   86.534   2.8358   84.466   4.2416   88.601   3.7651 -4.134674 5.671615 
1 1 1   -9    8    6 o  165.415   5.8278  160.798   8.1231  170.033   8.3588 -9.235504 11.65567 
1 1 1   -9    8    7 o   95.711   2.3820   95.463   2.7905   95.958   3.8611 -0.4947357 4.763931 
1 1 1   -9    8    8 o   64.607   1.9440   64.890   2.0591   64.324   3.2981 0.5653687 3.888097 
1 1 1   -9    8    9 o  125.607   3.4133  124.736   3.5001  126.477   5.8609 -1.740829 6.826504 
1 1 1   -9    8   10 o  160.506   5.1557  155.694   5.2932  165.319   8.8492 -9.625046 10.31149 
1 1 1   -9    8   11 o  125.335   3.8724  123.749   3.8479  126.920   6.7212 -3.170235 7.744712 
1 1 1   -9    8   12 o  103.425   3.1877  103.425   3.1877  ?   ?       ?      ? 
1 1 1   -9    8   13 o   14.653   3.4019   14.653   3.4019  ?   ?       ?      ? 
1 1 1   -9    8   14 o   28.435   2.3581   28.435   2.3581  ?   ?       ?      ? 
1 1 1   -9    8   15 o  101.197   3.1924  101.197   3.1924  ?   ?       ?      ? 
1 1 1   -9    8   16 o  116.128   3.0005  113.087   3.4911  119.170   4.8809 -6.083054 6.000929 
1 1 1   -9    8   17 o   95.257   2.9721   99.728   4.8616   90.787   3.4201 8.941292 5.944144 
1 1 1   -9    8   18 f   95.239   2.3240   98.046   2.8573   92.431   3.6660 5.615105 4.647969 
1 1 1   -9    8   19 o  104.538   3.1287  106.418   3.7216  102.658   5.0304 3.759972 6.257359 
1 1 1   -9    8   20 o   11.392   2.8619   11.808   3.9426   10.976   4.1494 0.8315496 5.723803 
1 1 1   -9    8   21 f   63.279   2.0318   62.975   3.2428   63.582   2.4491 -0.6070328 4.063685 
1 1 1   -9    8   22 o   41.528   1.8932   41.905   2.6163   41.152   2.7372 0.7536163 3.786448 
1 1 1   -9    8   23 f   24.660   2.1748   22.279   3.1442   27.042   3.0054 -4.763758 4.349555 
1 1 1   -9    8   24 o   45.198   1.9257   46.458   2.2603   43.938   3.1184 2.519760 3.851449 
1 1 1   -9    8   25 o   15.643   3.1783   14.128   4.3722   17.158   4.6141 -3.030051 6.356545 
1 1 1   -9    8   26 o   71.265   2.2614   70.242   2.7931   72.289   3.5573 -2.046616 4.522827 
1 1 1   -9    8   27 o   32.757   2.2941   26.556   3.2647   38.957   3.2237 -12.40137 4.588113 
1 1 1   -9    8   28 o   11.424   3.2926   11.658   4.5938   11.191   4.7184 0.4668808 6.585271 
1 1 1   -9    8   29 f   24.314   2.8603   21.865   3.9844   26.764   4.1050 -4.898211 5.720690 
1 1 1   -9    8   30 o   28.075   4.2926   21.656   6.8407   34.494   5.1875 -12.83773 8.585154 
1 1 1   -9    8   31 o   35.923   3.9810   20.927   7.2553   50.918   3.2794 -29.99107 7.962014 
1 1 1   -9    9    1 o  160.645   4.8684  161.046   6.2843  160.244   7.4373 0.8015289 9.736839 
1 1 1   -9    9    2 o  125.112   4.3555  124.567   6.2285  125.656   6.0898 -1.088264 8.710969 
1 1 1   -9    9    3 o  134.232   4.1819  132.017   5.3121  136.447   6.4603 -4.429504 8.363894 
1 1 1   -9    9    4 o   68.538   2.4453   68.830   3.4126   68.245   3.5032 0.5853119 4.890627 
1 1 1   -9    9    5 o   81.836   2.3850   80.195   3.4292   83.476   3.3158 -3.281342 4.770066 
1 1 1   -9    9    6 o  151.361   5.2147  150.124   7.2422  152.597   7.5050 -2.472534 10.42947 
1 1 1   -9    9    7 o  130.013   3.7354  123.453   4.0857  136.574   6.2547 -13.12116 7.470891 
1 1 1   -9    9    8 f   54.392   1.7818   53.414   1.8365   55.370   3.0539 -1.955566 3.563588 
1 1 1   -9    9    9 o   97.992   2.4640   98.747   2.7831   97.236   4.0669 1.510643 4.927993 
1 1 1   -9    9   10 o  117.632   3.6170  113.354   3.6799  121.910   6.2282 -8.556252 7.234037 
1 1 1   -9    9   11 o   22.074   2.7399   23.841   2.1230   20.307   5.0518 3.533628 5.479770 
1 1 1   -9    9   12 o  165.570   4.7118  165.570   4.7118  ?   ?       ?      ? 
1 1 1   -9    9   13 o  143.235   4.2529  143.235   4.2529  ?   ?       ?      ? 
1 1 1   -9    9   14 o   14.897   2.8922   14.897   2.8922  ?   ?       ?      ? 
1 1 1   -9    9   15 f   47.914   2.0056   47.914   2.0056  ?   ?       ?      ? 
1 1 1   -9    9   16 o  117.710   4.2264  117.710   4.2264  ?   ?       ?      ? 
1 1 1   -9    9   17 o   39.217   1.7481   38.861   2.0601   39.573   2.8249 -0.7119064 3.496297 
1 1 1   -9    9   18 o   45.565   1.5532   46.745   2.0564   44.386   2.3283 2.359219 3.106444 
1 1 1   -9    9   19 o  133.285   3.8613  131.351   6.3625  135.219   4.3769 -3.867126 7.722626 
1 1 1   -9    9   20 o  109.604   2.9062  109.000   4.2596  110.207   3.9548 -1.206909 5.812431 
1 1 1   -9    9   21 o   86.088   2.5311   83.966   3.5792   88.210   3.5799 -4.243561 5.062289 
1 1 1   -9    9   22 o   29.489   1.9506   24.631   2.7279   34.347   2.7889 -9.716200 3.901178 
1 1 1   -9    9   23 o   19.600   2.4975   20.708   2.9925   18.492   3.9995 2.216589 4.995067 
1 1 1   -9    9   24 f   33.740   1.8283   33.909   2.4181   33.572   2.7428 0.3369217 3.656524 
1 1 1   -9    9   25 o   74.571   2.5531   76.733   3.7413   72.410   3.4750 4.323677 5.106163 
1 1 1   -9    9   26 o   33.672   2.0772   32.501   2.6432   34.842   3.2052 -2.340416 4.154483 
1 1 1   -9    9   27 o   10.587   3.0689   9.3568   4.1047   11.818   4.5633 -2.461018 6.137818 
1 1 1   -9    9   28 o   12.174   3.3130   12.502   4.6704   11.847   4.7001 0.6554470 6.625949 
1 1 1   -9    9   29 o   49.858   1.8768   52.068   2.4477   47.648   2.8458 4.420887 3.753624 
1 1 1   -9    9   30 o   27.330   3.8006   23.282   5.9995   31.378   4.6673 -8.095503 7.601102 
1 1 1   -9    9   31 o   16.029   3.8765   12.744   5.5281   19.314   5.4358 -6.570510 7.752920 
1 1 1   -9   10    1 o  134.376   4.6186  132.851   6.6517  135.900   6.4095 -3.049393 9.237189 
1 1 1   -9   10    2 o   93.466   2.8627   92.238   4.0728   94.693   4.0239 -2.455498 5.725371 
1 1 1   -9   10    3 o  121.764   3.5965  122.014   4.4515  121.514   5.6502 0.4997787 7.193064 
1 1 1   -9   10    4 o   28.981   2.4735   27.733   3.7330   30.230   3.2461 -2.497351 4.946926 
1 1 1   -9   10    5 o   97.624   3.0146   95.678   4.3411   99.569   4.1841 -3.890854 6.029191 
1 1 1   -9   10    6 o  106.929   3.5733  107.085   5.4522  106.773   4.6204 0.3122253 7.146665 
1 1 1   -9   10    7 o   69.545   2.0643   69.429   2.1811   69.660   3.5054 -0.2308502 4.128544 
1 1 1   -9   10    8 o   19.411   1.7633   19.349   2.2746   19.474   2.6950 -0.1253815 3.526595 
1 1 1   -9   10    9 o   63.782   2.0158   65.472   2.1929   62.093   3.3831 3.379074 4.031677 
1 1 1   -9   10   10 o   92.986   2.9515   91.830   2.8210   94.141   5.1853 -2.311470 5.902944 
1 1 1   -9   10   11 o  113.836   3.6774  113.988   3.2970  113.684   6.5743 0.3033981 7.354735 
1 1 1   -9   10   12 o  110.209   3.4172  107.568   3.3946  112.850   5.9318 -5.281830 6.834404 
1 1 1   -9   10   13 o   63.107   2.1806   63.107   2.1806  ?   ?       ?      ? 
1 1 1   -9   10   14 o   48.599   2.7628   48.599   2.7628  ?   ?       ?      ? 
1 1 1   -9   10   15 o   64.412   2.2891   64.412   2.2891  ?   ?       ?      ? 
1 1 1   -9   10   16 o   12.427   3.8646   12.427   3.8646  ?   ?       ?      ? 
1 1 1   -9   10   17 o   43.458   3.0518   43.458   3.0518  ?   ?       ?      ? 
1 1 1   -9   10   18 o   44.212   1.6097   43.202   2.2138   45.222   2.3375 -2.020538 3.219421 
1 1 1   -9   10   19 o   59.649   1.7731   58.851   2.3798   60.448   2.6292 -1.597061 3.546290 
1 1 1   -9   10   20 o   63.265   1.8140   64.012   2.2711   62.518   2.8292 1.493423 3.628036 
1 1 1   -9   10   21 o   38.055   1.6835   37.398   2.0556   38.712   2.6666 -1.313477 3.366947 
1 1 1   -9   10   22 o   26.435   2.0597   26.607   2.8181   26.263   3.0047 0.3440437 4.119434 
1 1 1   -9   10   23 f   29.515   1.9656   25.017   2.7281   34.013   2.8305 -8.995922 3.931215 
1 1 1   -9   10   24 o   25.726   2.2230   26.513   2.6084   24.938   3.6004 1.575459 4.445974 
1 1 1   -9   10   25 f   62.204   2.0031   59.557   2.5915   64.850   3.0552 -5.293102 4.006271 
1 1 1   -9   10   26 o   34.472   2.0972   35.496   2.4508   33.449   3.4038 2.047230 4.194304 
1 1 1   -9   10   27 o   36.391   2.1447   35.763   2.6928   37.018   3.3388 -1.254910 4.289343 
1 1 1   -9   10   28 o   46.662   2.1066   49.206   2.4479   44.119   3.4290 5.087555 4.213161 
1 1 1   -9   10   29 o   29.156   2.5515   25.907   3.5583   32.405   3.6577 -6.497318 5.102959 
1 1 1   -9   10   30 o   14.306   3.9016   15.035   5.9152   13.577   5.0892 1.458562 7.803189 
1 1 1   -9   11    1 f   52.819   2.1866   50.181   3.1232   55.456   3.0610 -5.274437 4.373132 
1 1 1   -9   11    2 o   50.692   2.1500   52.953   3.0594   48.432   3.0216 4.521252 4.300013 
1 1 1   -9   11    3 o  132.186   3.9145  132.048   5.3414  132.324   5.7239 -0.2759399 7.829072 
1 1 1   -9   11    4 o   44.973   2.1695   43.870   3.1733   46.076   2.9593 -2.206680 4.339035 
1 1 1   -9   11    5 o   77.880   2.4515   78.162   3.5548   77.597   3.3768 0.5650177 4.902999 
1 1 1   -9   11    6 o   54.451   2.0505   53.640   2.7184   55.263   3.0706 -1.623104 4.100991 
1 1 1   -9   11    7 o   39.298   1.8065   39.657   1.8536   38.938   3.1012 0.7186012 3.612950 
1 1 1   -9   11    8 o  124.945   3.5043  124.812   3.4841  125.078   6.0812 -0.2661285 7.008582 
1 1 1   -9   11    9 o   92.284   2.2895   91.619   2.6936   92.949   3.7030 -1.329536 4.579046 
1 1 1   -9   11   10 o  152.508   4.6988  154.574   4.2964  150.442   8.3580 4.132156 9.397609 
1 1 1   -9   11   11 o  103.938   3.2937  104.899   3.1165  102.977   5.8036 1.922195 6.587420 
1 1 1   -9   11   12 o  173.239   5.2313  176.323   5.7198  170.156   8.7608 6.167480 10.46266 
1 1 1   -9   11   13 o   85.097   2.6438   85.097   2.6438  ?   ?       ?      ? 
1 1 1   -9   11   14 o   26.000   2.3963   26.000   2.3963  ?   ?       ?      ? 
1 1 1   -9   11   15 o   15.113   3.9978   15.113   3.9978  ?   ?       ?      ? 
1 1 1   -9   11   16 o  149.250   4.7694  149.250   4.7694  ?   ?       ?      ? 
1 1 1   -9   11   17 o   74.246   4.0462   74.246   4.0462  ?   ?       ?      ? 
1 1 1   -9   11   18 o   44.072   3.3452   44.072   3.3452  ?   ?       ?      ? 
1 1 1   -9   11   19 o   44.862   2.1153   44.842   3.3808   44.883   2.5431 -0.4050064E-01 4.230507 
1 1 1   -9   11   20 o   62.871   2.3061   63.302   3.5657   62.440   2.9255 0.8617516 4.612282 
1 1 1   -9   11   21 o   43.055   1.8133   38.495   2.5046   47.615   2.6229 -9.120140 3.626673 
1 1 1   -9   11   22 o   34.770   1.8027   36.911   2.1582   32.630   2.8882 4.280628 3.605487 
1 1 1   -9   11   23 o   49.352   1.8453   50.731   2.2594   47.972   2.9183 2.758827 3.690683 
1 1 1   -9   11   24 o   11.509   3.1054   10.639   4.2071   12.378   4.5689 -1.739417 6.210890 
1 1 1   -9   11   25 o   27.049   2.2986   28.162   2.6828   25.936   3.7333 2.226179 4.597271 
1 1 1   -9   11   26 f   21.589   2.8496   18.519   4.2074   24.660   3.8443 -6.141188 5.699223 
1 1 1   -9   11   27 o   46.897   1.8624   49.271   2.2546   44.524   2.9650 4.746887 3.724860 
1 1 1   -9   11   28 o   43.127   2.0398   37.782   2.6992   48.472   3.0590 -10.68957 4.079583 
1 1 1   -9   11   29 o   32.581   2.4461   27.106   3.5818   38.056   3.3323 -10.95018 4.892231 
1 1 1   -9   11   30 o   15.662   4.0518   15.375   5.9695   15.950   5.4801 -0.5749950 8.103502 
1 1 1   -9   12    1 o   93.092   3.0431   94.110   4.1027   92.074   4.4954 2.035362 6.086163 
1 1 1   -9   12    2 o   74.145   2.5908   74.017   3.6174   74.273   3.7098 -0.2554550 5.181573 
1 1 1   -9   12    3 o   48.961   2.0307   50.317   2.7304   47.605   3.0066 2.712597 4.061376 
1 1 1   -9   12    4 o   84.338   2.6482   84.482   3.7024   84.195   3.7873 0.2871170 5.296371 
1 1 1   -9   12    5 o   71.409   2.4856   71.401   3.7431   71.417   3.2715 -0.1524353E-01 4.971271 
1 1 1   -9   12    6 o   63.661   2.3188   63.600   3.1209   63.723   3.4303 -0.1237297 4.637544 
1 1 1   -9   12    7 o   72.301   1.9656   72.152   2.4253   72.450   3.0940 -0.2983398 3.931273 
1 1 1   -9   12    8 o  129.117   3.5433  127.865   3.6722  130.370   6.0608 -2.505333 7.086520 
1 1 1   -9   12    9 o   54.093   1.8078   53.067   1.9620   55.120   3.0370 -2.052742 3.615589 
1 1 1   -9   12   10 o   50.537   1.7741   48.894   1.9737   52.180   2.9485 -3.286713 3.548147 
1 1 1   -9   12   11 o   37.476   2.0647   37.003   2.0962   37.949   3.5579 -0.9459457 4.129439 
1 1 1   -9   12   12 o   53.947   2.1145   53.752   2.2054   54.143   3.6085 -0.3904457 4.229042 
1 1 1   -9   12   13 o  106.875   3.2668  106.875   3.2668  ?   ?       ?      ? 
1 1 1   -9   12   14 o   22.608   2.9847   22.608   2.9847  ?   ?       ?      ? 
1 1 1   -9   12   15 o   53.427   2.2360   53.427   2.2360  ?   ?       ?      ? 
1 1 1   -9   12   16 o   47.693   2.3210   47.693   2.3210  ?   ?       ?      ? 
1 1 1   -9   12   17 o   9.0479   3.5904   9.0479   3.5904  ?   ?       ?      ? 
1 1 1   -9   12   18 o   47.958   2.1315   47.958   2.1315  ?   ?       ?      ? 
1 1 1   -9   12   19 o   9.4459   3.9639   9.4459   3.9639  ?   ?       ?      ? 
1 1 1   -9   12   20 o   57.575   2.0262   51.040   2.6396   64.110   3.0748 -13.06945 4.052367 
1 1 1   -9   12   21 o   55.164   1.8574   55.351   2.4643   54.978   2.7799 0.3732910 3.714896 
1 1 1   -9   12   22 o   38.296   1.8874   40.752   2.2467   35.840   3.0334 4.911755 3.774786 
1 1 1   -9   12   23 o   25.245   2.4250   20.369   3.7762   30.121   3.0435 -9.751873 4.850014 
1 1 1   -9   12   24 f   11.592   3.1254   10.963   4.2717   12.222   4.5635 -1.258803 6.250854 
1 1 1   -9   12   25 o   30.547   2.1860   30.686   2.7179   30.408   3.4245 0.2774582 4.371965 
1 1 1   -9   12   26 o   44.807   1.9961   43.944   2.2592   45.670   3.2914 -1.726799 3.992151 
1 1 1   -9   12   27 o   40.261   2.1759   33.248   2.9010   47.275   3.2438 -14.02742 4.351810 
1 1 1   -9   12   28 o   49.202   2.0549   50.140   2.4590   48.264   3.2929 1.876858 4.109745 
1 1 1   -9   12   29 o   33.044   2.3640   32.142   2.8855   33.946   3.7454 -1.803604 4.728024 
1 1 1   -9   12   30 f   30.219   3.2205   22.489   5.5808   37.949   3.2157 -15.45959 6.440944 
1 1 1   -9   13    1 o   18.475   3.8187   19.553   5.9559   17.396   4.7810 2.157612 7.637470 
1 1 1   -9   13    2 o  112.908   3.8293  114.733   5.0973  111.082   5.7160 3.650612 7.658628 
1 1 1   -9   13    3 f   82.366   2.6905   80.016   3.5146   84.716   4.0747 -4.699837 5.381067 
1 1 1   -9   13    4 o   67.249   2.3582   66.859   3.4128   67.639   3.2552 -0.7803116 4.716309 
1 1 1   -9   13    5 o   45.997   1.9617   48.201   2.7921   43.792   2.7564 4.408070 3.923455 
1 1 1   -9   13    6 o   51.096   1.7780   50.185   1.9261   52.007   2.9892 -1.821999 3.555971 
1 1 1   -9   13    7 o   84.199   2.4559   84.670   2.5530   83.728   4.1963 0.9425735 4.911889 
1 1 1   -9   13    8 o   80.264   2.3028   80.378   2.4583   80.151   3.8947 0.2271271 4.605627 
1 1 1   -9   13    9 o   30.777   2.2039   32.959   2.2457   28.595   3.7929 4.364250 4.407868 
1 1 1   -9   13   10 o   51.172   1.8624   52.031   1.9649   50.313   3.1644 1.718361 3.724859 
1 1 1   -9   13   11 o   57.064   2.2555   58.952   2.1963   55.175   3.9402 3.777088 4.510986 
1 1 1   -9   13   12 o  103.447   2.7861  105.629   3.4465  101.264   4.3786 4.364174 5.572295 
1 1 1   -9   13   13 o   92.908   3.0353   95.201   2.9716   90.614   5.2935 4.587227 6.070545 
1 1 1   -9   13   14 o   63.619   2.1103   63.619   2.1103  ?   ?       ?      ? 
1 1 1   -9   13   15 o   70.806   2.8055   70.806   2.8055  ?   ?       ?      ? 
1 1 1   -9   13   16 o   51.420   2.2324   51.420   2.2324  ?   ?       ?      ? 
1 1 1   -9   13   17 o  107.259   3.5704  107.259   3.5704  ?   ?       ?      ? 
1 1 1   -9   13   18 o   79.943   2.4754   79.943   2.4754  ?   ?       ?      ? 
1 1 1   -9   13   19 o   74.291   2.5185   74.291   2.5185  ?   ?       ?      ? 
1 1 1   -9   13   20 o   39.848   2.5300   39.848   2.5300  ?   ?       ?      ? 
1 1 1   -9   13   21 o   43.630   2.2858   43.630   2.2858  ?   ?       ?      ? 
1 1 1   -9   13   22 o   47.169   1.9519   48.541   2.4679   45.797   3.0247 2.744011 3.903784 
1 1 1   -9   13   23 o   61.303   2.3725   61.714   3.7159   60.891   2.9507 0.8230019 4.744974 
1 1 1   -9   13   24 o   15.390   3.3233   16.895   4.4566   13.886   4.9310 3.008301 6.646530 
1 1 1   -9   13   25 o   35.405   1.9865   26.381   3.0467   44.429   2.5499 -18.04807 3.972973 
1 1 1   -9   13   26 o   36.760   2.1231   39.491   2.3091   34.029   3.5635 5.461922 4.246248 
1 1 1   -9   13   27 o   33.794   2.2106   32.004   2.8017   35.585   3.4200 -3.580357 4.421110 
1 1 1   -9   13   28 f   11.200   3.1890   7.7885   3.7159   14.611   5.1837 -6.822234 6.377955 
1 1 1   -9   13   29 o   27.320   3.0642   28.841   3.1564   25.799   5.2531 3.042248 6.128440 
1 1 1   -9   14    1 o  109.142   3.5594  111.777   4.8324  106.506   5.2275 5.270203 7.118880 
1 1 1   -9   14    2 o  156.198   4.8360  154.127   6.5361  158.270   7.1295 -4.142838 9.672093 
1 1 1   -9   14    3 o   98.393   3.1340   99.141   4.1050   97.646   4.7367 1.495110 6.267910 
1 1 1   -9   14    4 o   75.473   2.5170   76.295   3.4194   74.651   3.6944 1.643806 5.033993 
1 1 1   -9   14    5 o   53.331   2.2077   52.308   3.1218   54.354   3.1225 -2.045536 4.415452 
1 1 1   -9   14    6 o  100.898   2.5431  102.781   2.7846   99.016   4.2561 3.764854 5.086133 
1 1 1   -9   14    7 o   90.726   2.5325   92.051   2.6937   89.401   4.2893 2.650581 5.064975 
1 1 1   -9   14    8 o   35.716   1.7567   34.998   2.0580   36.434   2.8475 -1.436657 3.513330 
1 1 1   -9   14    9 o   56.206   1.8004   57.018   2.0581   55.394   2.9545 1.623569 3.600703 
1 1 1   -9   14   10 o   54.492   1.7942   56.940   2.0543   52.043   2.9423 4.896870 3.588462 
1 1 1   -9   14   11 o  109.579   3.4798  109.118   3.6754  110.041   5.9100 -0.9227066 6.959606 
1 1 1   -9   14   12 o   53.952   2.2054   54.214   2.2479   53.689   3.7950 0.5259056 4.410818 
1 1 1   -9   14   13 o   45.950   1.7030   48.154   1.9860   43.746   2.7669 4.407974 3.405921 
1 1 1   -9   14   14 o   42.470   2.3119   42.470   2.3119  ?   ?       ?      ? 
1 1 1   -9   14   15 o   32.628   2.5781   32.628   2.5781  ?   ?       ?      ? 
1 1 1   -9   14   16 o   11.340   4.2098   11.340   4.2098  ?   ?       ?      ? 
1 1 1   -9   14   17 o   59.787   2.4251   59.787   2.4251  ?   ?       ?      ? 
1 1 1   -9   14   18 o   46.843   2.1951   46.843   2.1951  ?   ?       ?      ? 
1 1 1   -9   14   19 f   84.117   3.0967   84.117   3.0967  ?   ?       ?      ? 
1 1 1   -9   14   20 o   63.298   2.5559   63.298   2.5559  ?   ?       ?      ? 
1 1 1   -9   14   21 o   12.725   4.6306   12.725   4.6306  ?   ?       ?      ? 
1 1 1   -9   14   22 o   55.908   2.3854   55.908   2.3854  ?   ?       ?      ? 
1 1 1   -9   14   23 o   32.090   2.3241   24.809   3.5154   39.371   3.0411 -14.56181 4.648263 
1 1 1   -9   14   24 o   37.331   2.1505   37.176   2.7543   37.487   3.3034 -0.3108864 4.301013 
1 1 1   -9   14   25 o   47.383   2.2432   44.791   3.4599   49.975   2.8560 -5.183903 4.486409 
1 1 1   -9   14   26 f   13.621   3.5465   14.865   4.8960   12.378   5.1323 2.487326 7.093043 
1 1 1   -9   14   27 o   30.806   2.3457   27.018   3.1655   34.593   3.4625 -7.575169 4.691388 
1 1 1   -9   14   28 o   22.189   3.1548   24.416   3.4379   19.962   5.2908 4.453356 6.309657 
1 1 1   -9   14   29 o   21.878   3.7768   24.622   5.1929   19.135   5.4853 5.487129 7.553507 
1 1 1   -9   15    1 o   64.202   2.5692   65.272   3.2761   63.133   3.9585 2.138687 5.138327 
1 1 1   -9   15    2 o   51.641   2.2580   51.475   3.4121   51.806   2.9584 -0.3309555 4.516025 
1 1 1   -9   15    3 o   15.496   3.8240   13.435   5.5738   17.556   5.2370 -4.120457 7.648095 
1 1 1   -9   15    4 o   68.718   2.3818   69.229   3.6410   68.207   3.0717 1.021973 4.763597 
1 1 1   -9   15    5 o   69.013   2.4698   67.896   3.4395   70.130   3.5454 -2.233902 4.939623 
1 1 1   -9   15    6 o  110.732   2.9083  111.192   3.1901  110.272   4.8637 0.9201736 5.816557 
1 1 1   -9   15    7 o   39.110   1.9451   37.551   2.1954   40.669   3.2114 -3.117928 3.890161 
1 1 1   -9   15    8 o   86.371   2.5235   86.009   2.8707   86.733   4.1511 -0.7237396 5.047018 
1 1 1   -9   15    9 o   36.805   2.0124   38.236   2.1412   35.374   3.4080 2.861664 4.024858 
1 1 1   -9   15   10 o   20.451   2.5106   17.988   3.5634   22.914   3.5376 -4.925198 5.021228 
1 1 1   -9   15   11 o   31.763   2.4573   30.599   2.5499   32.927   4.2013 -2.328152 4.914560 
1 1 1   -9   15   12 o   9.5236   2.7973   8.3507   3.5931   10.696   4.2882 -2.345822 5.594604 
1 1 1   -9   15   13 o   70.020   2.3335   73.329   2.6493   66.712   3.8421 6.616829 4.666969 
1 1 1   -9   15   14 o   48.109   2.1875   48.109   2.1875  ?   ?       ?      ? 
1 1 1   -9   15   15 o   51.942   2.2303   51.942   2.2303  ?   ?       ?      ? 
1 1 1   -9   15   16 o   36.098   2.4278   36.098   2.4278  ?   ?       ?      ? 
1 1 1   -9   15   17 f   67.929   2.5438   67.929   2.5438  ?   ?       ?      ? 
1 1 1   -9   15   18 o   10.102   4.1679   10.102   4.1679  ?   ?       ?      ? 
1 1 1   -9   15   19 o   62.296   2.4805   62.296   2.4805  ?   ?       ?      ? 
1 1 1   -9   15   20 o   41.125   3.4138   41.125   3.4138  ?   ?       ?      ? 
1 1 1   -9   15   21 o   45.838   2.4123   45.838   2.4123  ?   ?       ?      ? 
1 1 1   -9   15   22 o   12.435   4.6829   12.435   4.6829  ?   ?       ?      ? 
1 1 1   -9   15   23 o   19.338   4.3604   19.338   4.3604  ?   ?       ?      ? 
1 1 1   -9   15   24 o   28.489   2.4675   27.003   3.5603   29.975   3.4173 -2.971910 4.934928 
1 1 1   -9   15   25 o   14.878   3.5522   12.521   4.7744   17.235   5.2610 -4.714526 7.104419 
1 1 1   -9   15   26 o   31.542   2.3847   30.925   3.2830   32.159   3.4596 -1.233599 4.769367 
1 1 1   -9   15   27 o   13.355   3.6872   13.870   5.3377   12.840   5.0882 1.030683 7.374357 
1 1 1   -9   15   28 o   10.568   3.3168   10.201   4.6343   10.935   4.7463 -0.7339849 6.633584 
1 1 1   -9   16    1 o   33.630   2.6836   32.187   4.2581   35.074   3.2673 -2.886585 5.367115 
1 1 1   -9   16    2 o   78.562   2.9698   80.137   4.0420   76.988   4.3520 3.148224 5.939513 
1 1 1   -9   16    3 o   62.321   2.4226   63.513   3.7329   61.129   3.0890 2.383327 4.845196 
1 1 1   -9   16    4 o   21.805   3.7302   26.739   4.9057   16.870   5.6206 9.868843 7.460351 
1 1 1   -9   16    5 f   28.346   3.1385   24.780   5.0196   31.912   3.7688 -7.132221 6.276952 
1 1 1   -9   16    6 o   73.825   2.1089   76.139   2.3917   71.511   3.4742 4.628036 4.217841 
1 1 1   -9   16    7 o   39.949   1.8710   41.335   2.1163   38.564   3.0860 2.770752 3.741932 
1 1 1   -9   16    8 o  108.875   3.1703  109.888   3.6100  107.862   5.2126 2.026062 6.340558 
1 1 1   -9   16    9 o   60.665   1.9131   57.181   2.3143   64.149   3.0470 -6.967926 3.826238 
1 1 1   -9   16   10 o   70.752   2.0580   73.380   2.3113   68.125   3.4059 5.254814 4.116078 
1 1 1   -9   16   11 o   17.611   3.5830   15.020   4.2020   20.202   5.8047 -5.182533 7.165974 
1 1 1   -9   16   12 o   67.200   2.2678   66.222   2.3089   68.178   3.9039 -1.955765 4.535544 
1 1 1   -9   16   13 o   66.847   1.9359   67.793   2.4671   65.900   2.9840 1.892860 3.871806 
1 1 1   -9   16   14 o   10.328   4.4446   10.328   4.4446  ?   ?       ?      ? 
1 1 1   -9   16   15 o   11.440   4.1935   11.440   4.1935  ?   ?       ?      ? 
1 1 1   -9   16   16 o   14.646   4.3721   14.646   4.3721  ?   ?       ?      ? 
1 1 1   -9   16   17 o   55.040   2.2034   55.040   2.2034  ?   ?       ?      ? 
1 1 1   -9   16   18 o   38.888   2.5018   38.888   2.5018  ?   ?       ?      ? 
1 1 1   -9   16   19 o   23.743   3.4476   23.743   3.4476  ?   ?       ?      ? 
1 1 1   -9   16   20 o   29.887   3.1567   29.887   3.1567  ?   ?       ?      ? 
1 1 1   -9   16   21 o   16.122   4.7831   16.122   4.7831  ?   ?       ?      ? 
1 1 1   -9   16   22 o   35.744   2.8237   35.744   2.8237  ?   ?       ?      ? 
1 1 1   -9   16   23 o   32.260   3.1455   32.260   3.1455  ?   ?       ?      ? 
1 1 1   -9   16   24 o   10.647   4.2942   10.647   4.2942  ?   ?       ?      ? 
1 1 1   -9   16   25 o   15.913   4.4674   15.913   4.4674  ?   ?       ?      ? 
1 1 1   -9   16   26 o   16.011   3.3538   12.242   4.6719   19.780   4.8131 -7.537893 6.707598 
1 1 1   -9   16   27 o   14.686   3.5887   16.970   4.9698   12.402   5.1785 4.568224 7.177433 
1 1 1   -9   17    1 o   23.446   3.5429   21.758   5.7732   25.135   4.1083 -3.376596 7.085736 
1 1 1   -9   17    2 o   52.068   2.6008   52.217   4.2414   51.919   3.0111 0.2977562 5.201561 
1 1 1   -9   17    3 f   76.727   2.6122   77.728   3.6635   75.726   3.7246 2.001526 5.224389 
1 1 1   -9   17    4 o   88.605   2.8025   88.186   4.1117   89.024   3.8092 -0.8378983 5.605027 
1 1 1   -9   17    5 o   71.438   2.5357   74.016   3.6516   68.861   3.5194 5.154549 5.071476 
1 1 1   -9   17    6 f   87.264   2.4919   88.790   2.7672   85.739   4.1449 3.050903 4.983730 
1 1 1   -9   17    7 o   51.868   1.8085   51.083   2.0457   52.654   2.9829 -1.571381 3.616929 
1 1 1   -9   17    8 o   35.542   2.0753   34.873   2.3233   36.212   3.4396 -1.339081 4.150695 
1 1 1   -9   17    9 o   69.075   2.0750   71.349   2.2513   66.801   3.4863 4.547760 4.150047 
1 1 1   -9   17   10 o   44.100   1.8772   45.567   2.1226   42.633   3.0968 2.933178 3.754458 
1 1 1   -9   17   11 o   30.718   2.4363   29.008   2.6273   32.429   4.1035 -3.421270 4.872578 
1 1 1   -9   17   12 o   39.184   2.2477   40.097   2.2364   38.271   3.8997 1.825798 4.495437 
1 1 1   -9   17   13 o   31.686   2.5442   32.086   2.6651   31.287   4.3346 0.7987328 5.088358 
1 1 1   -9   17   14 o   36.089   2.0645   36.493   2.5554   35.685   3.2433 0.8084984 4.129056 
1 1 1   -9   17   15 o   68.987   2.6081   68.987   2.6081  ?   ?       ?      ? 
1 1 1   -9   17   16 o   51.406   2.4640   51.406   2.4640  ?   ?       ?      ? 
1 1 1   -9   17   17 o   27.125   2.9743   27.125   2.9743  ?   ?       ?      ? 
1 1 1   -9   17   18 o   19.697   3.6655   19.697   3.6655  ?   ?       ?      ? 
1 1 1   -9   17   19 o   41.367   2.4849   41.367   2.4849  ?   ?       ?      ? 
1 1 1   -9   17   20 o   11.579   4.6678   11.579   4.6678  ?   ?       ?      ? 
1 1 1   -9   17   21 o   13.207   4.6351   13.207   4.6351  ?   ?       ?      ? 
1 1 1   -9   17   22 o   21.422   4.8017   21.422   4.8017  ?   ?       ?      ? 
1 1 1   -9   17   23 o   39.626   3.1805   39.626   3.1805  ?   ?       ?      ? 
1 1 1   -9   17   24 o   13.391   5.3449   13.391   5.3449  ?   ?       ?      ? 
1 1 1   -9   17   25 o   25.782   6.0252   25.782   6.0252  ?   ?       ?      ? 
1 1 1   -9   17   26 o   23.226   5.2446   23.226   5.2446  ?   ?       ?      ? 
1 1 1   -9   18    1 o   49.155   2.6067   49.406   4.0664   48.904   3.2626 0.5020065 5.213468 
1 1 1   -9   18    2 o   16.159   4.8902   18.874   7.6572   13.443   6.0846 5.430956 9.780374 
1 1 1   -9   18    3 o   73.974   4.1999   76.024   6.5828   71.924   5.2175 4.099380 8.399730 
1 1 1   -9   18    4 f   42.300   3.2991   42.246   3.9479   42.353   5.2867 -0.1071472 6.598125 
1 1 1   -9   18    5 o   47.240   2.0442   47.473   2.5690   47.007   3.1804 0.4663429 4.088343 
1 1 1   -9   18    6 o   92.781   2.7685   95.506   2.9584   90.055   4.6805 5.450363 5.537084 
1 1 1   -9   18    7 o   35.833   2.0385   36.513   2.5023   35.154   3.2189 1.359394 4.077087 
1 1 1   -9   18    8 f   34.952   2.0674   36.692   2.3794   33.212   3.3815 3.480228 4.134730 
1 1 1   -9   18    9 o   35.109   1.9811   32.461   2.5305   37.757   3.0490 -5.296654 3.962259 
1 1 1   -9   18   10 o   48.711   1.9564   49.753   2.3679   47.670   3.1151 2.082306 3.912892 
1 1 1   -9   18   11 f   82.227   2.7481   84.675   2.5566   79.780   4.8654 4.894592 5.496194 
1 1 1   -9   18   12 o   46.241   2.2023   46.330   2.3559   46.153   3.7214 0.1765289 4.404500 
1 1 1   -9   18   13 o   32.801   2.6640   35.494   2.7670   30.107   4.5531 5.386541 5.327990 
1 1 1   -9   18   14 o   49.239   2.2620   49.390   2.3142   49.088   3.8872 0.3011360 4.523902 
1 1 1   -9   18   15 f   51.062   2.5581   51.062   2.5581  ?   ?       ?      ? 
1 1 1   -9   18   16 o   37.911   2.3490   37.911   2.3490  ?   ?       ?      ? 
1 1 1   -9   18   17 o   19.687   4.2958   19.687   4.2958  ?   ?       ?      ? 
1 1 1   -9   18   18 o   43.566   2.7373   43.566   2.7373  ?   ?       ?      ? 
1 1 1   -9   18   19 o   12.625   4.3924   12.625   4.3924  ?   ?       ?      ? 
1 1 1   -9   18   20 o   42.634   3.0402   42.634   3.0402  ?   ?       ?      ? 
1 1 1   -9   18   21 o   45.504   3.6422   45.504   3.6422  ?   ?       ?      ? 
1 1 1   -9   18   22 f   34.098   3.4072   34.098   3.4072  ?   ?       ?      ? 
1 1 1   -9   18   23 o   9.7163   4.5114   9.7163   4.5114  ?   ?       ?      ? 
1 1 1   -9   18   24 o   16.330   5.4126   16.330   5.4126  ?   ?       ?      ? 
1 1 1   -9   18   25 o   12.012   5.1047   12.012   5.1047  ?   ?       ?      ? 
1 1 1   -9   19    1 o   28.755   4.7162   33.639   7.9761   23.872   5.0352 9.767256 9.432487 
1 1 1   -9   19    2 o   20.681   5.3807   20.944   8.0332   20.417   7.1607 0.5270252 10.76139 
1 1 1   -9   19    3 o   19.042   4.7371   19.623   6.3673   18.461   7.0156 1.161869 9.474209 
1 1 1   -9   19    4 o   59.117   3.2895   60.602   5.6102   57.632   3.4363 2.969677 6.578965 
1 1 1   -9   19    5 o   57.198   2.6841   57.605   2.3140   56.792   4.8438 0.8135567 5.368136 
1 1 1   -9   19    6 o   58.187   2.7987   59.843   3.4328   56.531   4.4212 3.312019 5.597457 
1 1 1   -9   19    7 o   32.977   3.2358   29.198   3.3121   36.757   5.5599 -7.559347 6.471641 
1 1 1   -9   19    8 o   19.542   3.9211   21.427   3.8746   17.657   6.8181 3.770412 7.842103 
1 1 1   -9   19    9 o   24.969   3.9333   28.503   3.4051   21.435   7.0913 7.067797 7.866522 
1 1 1   -9   19   10 o   70.495   3.0014   72.295   2.4881   68.696   5.4628 3.599670 6.002747 
1 1 1   -9   19   11 f   61.341   3.1592   63.660   2.7117   59.023   5.7070 4.637371 6.318459 
1 1 1   -9   19   12 o   25.570   3.0876   23.941   3.2695   27.200   5.2387 -3.259243 6.175272 
1 1 1   -9   19   13 f   66.972   2.5556   69.232   2.6632   64.712   4.3625 4.519653 5.111125 
1 1 1   -9   19   14 o   42.233   2.2504   42.043   2.2488   42.424   3.8987 -0.3814812 4.500821 
1 1 1   -9   19   15 f   51.461   2.5027   51.461   2.5027  ?   ?       ?      ? 
1 1 1   -9   19   16 o   26.182   3.5406   26.182   3.5406  ?   ?       ?      ? 
1 1 1   -9   19   17 o   10.729   4.3858   10.729   4.3858  ?   ?       ?      ? 
1 1 1   -9   19   18 o   15.464   4.7711   15.464   4.7711  ?   ?       ?      ? 
1 1 1   -9   19   19 o   15.839   4.9028   15.839   4.9028  ?   ?       ?      ? 
1 1 1   -9   19   20 o   32.538   2.7956   32.538   2.7956  ?   ?       ?      ? 
1 1 1   -9   19   21 o   14.956   6.0769   14.956   6.0769  ?   ?       ?      ? 
1 1 1   -9   19   22 o   18.818   5.3809   18.818   5.3809  ?   ?       ?      ? 
1 1 1   -9   19   23 o   11.126   4.9339   11.126   4.9339  ?   ?       ?      ? 
1 1 1   -9   19   24 o   12.786   5.1277   12.786   5.1277  ?   ?       ?      ? 
1 1 1   -9   20    1 o   30.580   4.6983   29.950   8.4292   31.210   4.1527 -1.260080 9.396639 
1 1 1   -9   20    2 o   33.512   4.0119   36.275   4.8417   30.749   6.3984 5.526680 8.023827 
1 1 1   -9   20    3 o   32.999   4.3402   34.852   7.8665   31.146   3.6699 3.706640 8.680416 
1 1 1   -9   20    4 o   19.832   4.3154   17.284   4.6801   22.380   7.2517 -5.095633 8.630762 
1 1 1   -9   20    5 o   16.576   4.3404   11.584   4.8033   21.568   7.2309 -9.984034 8.680859 
1 1 1   -9   20    6 o   14.168   3.5564   12.153   4.7329   16.182   5.3094 -4.028985 7.112705 
1 1 1   -9   20    7 o   23.391   4.1316   20.497   4.6469   26.284   6.8327 -5.787115 8.263131 
1 1 1   -9   20    8 o   38.025   3.0326   35.916   3.1213   40.134   5.2003 -4.217171 6.065101 
1 1 1   -9   20    9 o   44.345   3.0506   43.566   3.7938   45.125   4.7784 -1.558846 6.101292 
1 1 1   -9   20   10 o   17.849   4.2543   15.058   4.7461   20.639   7.0619 -5.581438 8.508590 
1 1 1   -9   20   11 o   41.202   3.2041   43.612   2.8336   38.793   5.7477 4.818520 6.408207 
1 1 1   -9   20   12 o   22.759   3.5490   20.295   4.5178   25.223   5.4746 -4.928082 7.098021 
1 1 1   -9   20   13 o   23.642   3.6674   22.025   4.6638   25.259   5.6611 -3.234068 7.334810 
1 1 1   -9   20   14 o   26.945   3.0673   25.925   3.0180   27.965   5.3408 -2.040854 6.134554 
1 1 1   -9   20   15 o   16.473   5.0081   16.473   5.0081  ?   ?       ?      ? 
1 1 1   -9   20   16 o   50.213   2.6318   50.213   2.6318  ?   ?       ?      ? 
1 1 1   -9   20   17 o   24.551   3.1438   24.551   3.1438  ?   ?       ?      ? 
1 1 1   -9   20   18 o   25.004   3.7126   25.004   3.7126  ?   ?       ?      ? 
1 1 1   -9   20   19 o   30.653   3.2192   30.653   3.2192  ?   ?       ?      ? 
1 1 1   -9   20   20 o   20.452   4.7218   20.452   4.7218  ?   ?       ?      ? 
1 1 1   -9   20   21 o   34.339   3.6179   34.339   3.6179  ?   ?       ?      ? 
1 1 1   -9   20   22 o   33.417   2.8739   33.417   2.8739  ?   ?       ?      ? 
1 1 1   -9   20   23 o   27.281   3.4623   27.281   3.4623  ?   ?       ?      ? 
1 1 1   -9   21    1 o   13.265   3.6913   10.664   5.0834   15.866   5.3536 -5.202677 7.382570 
1 1 1   -9   21    2 o   40.056   4.6393   41.063   7.3231   39.050   5.6976 2.013187 9.278502 
1 1 1   -9   21    3 o   40.652   2.9472   44.467   4.6440   36.837   3.6301 7.629993 5.894443 
1 1 1   -9   21    4 o   18.645   4.4432   18.415   5.2461   18.875   7.1726 -0.4594784 8.886420 
1 1 1   -9   21    5 o   34.626   2.3728   35.688   2.9569   33.563   3.7118 2.125183 4.745546 
1 1 1   -9   21    6 f   31.930   3.6584   32.629   3.3215   31.232   6.5196 1.396324 7.316889 
1 1 1   -9   21    7 o   31.825   3.7492   35.432   2.6017   28.218   7.0326 7.214022 7.498436 
1 1 1   -9   21    8 o   14.643   3.6630   15.945   5.0664   13.342   5.2918 2.602438 7.326076 
1 1 1   -9   21    9 o   17.957   4.0409   19.662   4.3567   16.253   6.8070 3.409344 8.081853 
1 1 1   -9   21   10 o   16.332   4.2908   14.946   5.0498   17.719   6.9385 -2.772549 8.581511 
1 1 1   -9   21   11 o   14.863   4.1744   12.894   4.6822   16.833   6.9123 -3.939340 8.348869 
1 1 1   -9   21   12 o   34.591   2.7038   35.809   2.9226   33.372   4.5498 2.437065 5.407602 
1 1 1   -9   21   13 o   35.097   2.7809   39.560   2.7093   30.635   4.8572 8.924164 5.561707 
1 1 1   -9   21   14 o   47.181   2.5240   50.935   2.4385   43.426   4.4200 7.508537 5.048025 
1 1 1   -9   21   15 o   10.792   4.6725   10.792   4.6725  ?   ?       ?      ? 
1 1 1   -9   21   16 o   31.952   3.1960   31.952   3.1960  ?   ?       ?      ? 
1 1 1   -9   21   17 o   13.670   4.9822   13.670   4.9822  ?   ?       ?      ? 
1 1 1   -9   21   18 o   17.034   4.3033   17.034   4.3033  ?   ?       ?      ? 
1 1 1   -9   21   19 o   16.955   5.1952   16.955   5.1952  ?   ?       ?      ? 
1 1 1   -9   21   20 o   14.577   5.0891   14.577   5.0891  ?   ?       ?      ? 
1 1 1   -9   21   21 o   26.153   4.7056   26.153   4.7056  ?   ?       ?      ? 
1 1 1   -9   22    1 o   21.333   5.6650   22.387   8.5180   20.280   7.4707 2.107193 11.32998 
1 1 1   -9   22    2 o   21.285   5.0818   19.827   6.9901   22.743   7.3782 -2.916393 10.16362 
1 1 1   -9   22    3 o   18.758   4.3744   18.494   4.9400   19.022   7.2207 -0.5282669 8.748797 
1 1 1   -9   22    4 o   23.467   3.2716   26.109   3.5030   20.824   5.5264 5.284954 6.543139 
1 1 1   -9   22    5 o   38.664   3.2594   39.847   2.8933   37.481   5.8415 2.366009 6.518743 
1 1 1   -9   22    6 o   24.309   4.1173   21.792   4.1914   26.827   7.0881 -5.034613 8.234632 
1 1 1   -9   22    7 f   38.380   3.1516   38.115   3.2364   38.646   5.4089 -0.5312729 6.303245 
1 1 1   -9   22    8 o   14.494   4.3297   12.036   5.2505   16.953   6.8861 -4.916486 8.659477 
1 1 1   -9   22    9 o   17.657   3.8702   16.413   5.3040   18.901   5.6374 -2.488117 7.740357 
1 1 1   -9   22   10 o   20.343   3.7064   20.094   4.9772   20.591   5.4932 -0.4971943 7.412725 
1 1 1   -9   22   11 o   32.182   3.8844   36.118   2.7958   28.247   7.2484 7.871096 7.768891 
1 1 1   -9   22   12 o   11.858   3.5717   12.156   4.8230   11.561   5.2695 0.5952215 7.143433 
1 1 1   -9   22   13 o   20.555   3.9989   21.211   4.8653   19.900   6.3478 1.310715 7.997828 
1 1 1   -9   22   14 o   14.405   3.5766   14.462   4.9755   14.349   5.1393 0.1134377 7.153214 
1 1 1   -9   22   15 o   16.052   5.2690   16.052   5.2690  ?   ?       ?      ? 
1 1 1   -9   22   16 o   12.460   5.0090   12.460   5.0090  ?   ?       ?      ? 
1 1 1   -9   22   17 o   17.730   5.0091   17.730   5.0091  ?   ?       ?      ? 
1 1 1   -9   22   18 o   11.399   4.4195   11.399   4.4195  ?   ?       ?      ? 
1 1 1   -9   22   19 o   9.1627   4.1171   9.1627   4.1171  ?   ?       ?      ? 
1 1 1   -9   23    1 o   16.010   5.0475   16.750   7.5667   15.271   6.6823 1.478784 10.09497 
1 1 1   -9   23    2 o   32.617   4.6629   35.278   8.2861   29.957   4.2792 5.320667 9.325889 
1 1 1   -9   23    3 o   15.835   4.5397   15.136   5.8681   16.535   6.9282 -1.399709 9.079316 
1 1 1   -9   23    4 o   14.276   5.1700   14.276   5.1700  ?   ?       ?      ? 
1 1 1   -9   23    5 o   16.180   4.1607   16.845   4.9372   15.516   6.6986 1.329038 8.321495 
1 1 1   -9   23    6 o   13.493   4.0171   13.468   5.1256   13.517   6.1869 -0.4937267E-01 8.034241 
1 1 1   -9   23    7 o   24.522   3.9869   30.675   3.3422   18.369   7.2396 12.30661 7.973836 
1 1 1   -9   23    8 o   16.575   3.6770   17.757   4.7264   15.393   5.6341 2.364453 7.354068 
1 1 1   -9   23    9 o   11.709   3.7959   10.508   4.6575   12.911   5.9952 -2.403055 7.591820 
1 1 1   -9   23   10 o   36.578   3.7514   37.909   3.2552   35.247   6.7598 2.662045 7.502775 
1 1 1   -9   23   11 o   15.252   3.6054   14.525   4.7944   15.979   5.3860 -1.454105 7.210824 
1 1 1   -9   23   12 f   12.774   3.7336   13.841   5.2291   11.708   5.3306 2.132431 7.467183 
1 1 1   -9   23   13 o   19.635   4.0973   19.706   5.1505   19.564   6.3738 0.1414127 8.194654 
1 1 1   -9   23   14 o   15.073   3.6953   16.517   5.2233   13.630   5.2286 2.887286 7.390581 
1 1 1   -9   23   15 o   17.258   5.2794   17.258   5.2794  ?   ?       ?      ? 
1 1 1   -9   23   16 o   12.875   5.1051   12.875   5.1051  ?   ?       ?      ? 
1 1 1   -9   24    3 o   31.383   4.1137   33.999   3.4863   28.767   7.4522 5.232103 8.227381 
1 1 1   -9   24    4 o   17.696   3.9697   20.936   4.5813   14.455   6.4843 6.481646 7.939416 
1 1 1   -9   24    5 f   15.857   3.8996   18.270   5.4923   13.444   5.5374 4.825772 7.799243 
1 1 1   -9   24    6 o   20.863   4.4981   20.699   5.0722   21.028   7.4300 -0.3288631 8.996169 
1 1 1   -9   24    7 o   10.901   3.3666   9.7891   4.4024   12.012   5.0946 -2.223285 6.733216 
1 1 1   -9   24    8 o   15.029   4.3347   11.617   4.8821   18.441   7.1640 -6.823662 8.669387 
1 1 1   -9   24    9 o   17.692   3.8581   18.945   5.2486   16.438   5.6561 2.506159 7.716148 
1 1 1   -9   24   10 o   17.935   4.4655   16.399   5.0740   19.472   7.3497 -3.072561 8.931074 
1 1 1   -9   24   11 o   13.876   4.2113   11.461   4.8256   16.292   6.9032 -4.831171 8.422629 
1 1 1   -9   24   12 o   13.438   3.7500   14.424   5.0483   12.452   5.5465 1.972531 7.499953 
1 1 1   -8  -30    1 o   35.308   4.1457   33.177   6.4578   37.440   5.2003 -4.262875 8.291319 
1 1 1   -8  -30    2 o   18.825   4.5721   17.748   7.1324   19.901   5.7222 -2.153872 9.144133 
1 1 1   -8  -30    3 o   13.780   3.7926   11.018   4.9225   16.542   5.7708 -5.524430 7.585112 
1 1 1   -8  -29    1 o   14.634   3.6795   15.762   5.3099   13.505   5.0951 2.256782 7.359037 
1 1 1   -8  -29    2 o   12.465   3.9697   14.696   6.5056   10.235   4.5512 4.460861 7.939497 
1 1 1   -8  -29    3 o   12.075   3.8663   13.570   6.2092   10.581   4.6086 2.988899 7.732600 
1 1 1   -8  -29    4 o   16.104   4.3856   14.809   6.5482   17.399   5.8356 -2.590393 8.771124 
1 1 1   -8  -29    5 o   13.531   4.0759   14.170   6.4186   12.891   5.0254 1.279399 8.151881 
1 1 1   -8  -28    1 o   24.886   4.0781   24.923   7.1480   24.850   3.9279 0.7334328E-01 8.156116 
1 1 1   -8  -28    2 o   16.587   4.4208   20.798   7.3300   12.376   4.9442 8.422262 8.841625 
1 1 1   -8  -28    3 o   33.251   2.5132   35.685   3.5534   30.818   3.5551 4.866610 5.026498 
1 1 1   -8  -28    4 o   39.472   3.5137   38.992   6.3368   39.952   3.0381 -0.9602547 7.027456 
1 1 1   -8  -28    5 o   58.481   3.5009   57.155   6.1161   59.808   3.4087 -2.653934 7.001863 
1 1 1   -8  -28    6 o   48.625   3.1808   50.075   5.3865   47.175   3.3844 2.899979 6.361503 
1 1 1   -8  -28    7 o   13.640   4.2525   11.933   5.6931   15.347   6.3186 -3.414194 8.505021 
1 1 1   -8  -28    8 o   16.062   4.6698   14.945   6.6179   17.179   6.5901 -2.233877 9.339518 
1 1 1   -8  -27    1 o   36.225   3.1929   36.923   5.5943   35.527   3.0796 1.396236 6.385896 
1 1 1   -8  -27    2 o   13.663   3.2239   9.3385   4.2703   17.989   4.8311 -8.650078 6.447862 
1 1 1   -8  -27    3 o   18.087   4.5535   19.674   7.2511   16.501   5.5098 3.173014 9.106948 
1 1 1   -8  -27    4 f   15.008   4.2603   15.265   6.5993   14.752   5.3898 0.5125523 8.520575 
1 1 1   -8  -27    5 o   35.881   2.5096   33.441   3.8243   38.322   3.2506 -4.881466 5.019144 
1 1 1   -8  -27    6 o   27.217   4.2007   26.534   7.3140   27.900   4.1340 -1.365805 8.401477 
1 1 1   -8  -27    7 o   14.644   4.0872   13.508   6.2019   15.780   5.3253 -2.272303 8.174484 
1 1 1   -8  -27    8 o   11.718   3.7902   12.893   6.0406   10.542   4.5797 2.350693 7.580397 
1 1 1   -8  -27    9 o   14.381   4.2862   16.130   6.8760   12.631   5.1191 3.498995 8.572308 
1 1 1   -8  -27   10 f   19.192   4.6769   23.514   7.6518   14.869   5.3798 8.645158 9.353715 
1 1 1   -8  -26    1 o   33.790   2.2951   34.300   3.5178   33.280   2.9485 1.019917 4.590108 
1 1 1   -8  -26    2 o   26.230   3.5441   26.799   6.0002   25.660   3.7736 1.138618 7.088202 
1 1 1   -8  -26    3 o   40.434   2.6665   41.772   4.4040   39.096   3.0076 2.676319 5.333014 
1 1 1   -8  -26    4 o   30.630   3.7064   32.026   6.3742   29.233   3.7840 2.793140 7.412793 
1 1 1   -8  -26    5 o   18.708   4.5978   19.255   7.0533   18.161   5.9002 1.093798 9.195697 
1 1 1   -8  -26    6 o   48.644   3.0190   47.449   5.3279   49.839   2.8412 -2.389755 6.038062 
1 1 1   -8  -26    7 o   30.032   2.7653   28.691   4.2872   31.373   3.4939 -2.681648 5.530601 
1 1 1   -8  -26    8 o   17.486   4.5381   21.169   7.4882   13.803   5.1286 7.366054 9.076161 
1 1 1   -8  -26    9 o   14.392   4.2048   16.503   6.9024   12.282   4.8039 4.220932 8.409551 
1 1 1   -8  -26   10 o   19.545   4.5695   22.738   7.5456   16.351   5.1560 6.387196 9.138927 
1 1 1   -8  -26   11 o   26.125   6.2120   24.577   7.5636   27.673   9.8565 -3.096193 12.42408 
1 1 1   -8  -26   12 o   15.703   5.0427   15.492   6.7465   15.913   7.4966 -0.4211578 10.08532 
1 1 1   -8  -25    1 o   12.666   3.6338   12.450   5.5987   12.882   4.6339 -0.4327078 7.267632 
1 1 1   -8  -25    2 o   50.662   2.5485   50.421   4.4183   50.903   2.5413 -0.4820366 5.096967 
1 1 1   -8  -25    3 o   40.902   2.5906   42.606   4.2837   39.198   2.9147 3.408741 5.181271 
1 1 1   -8  -25    4 o   23.713   3.6748   22.359   6.4381   25.067   3.5450 -2.708183 7.349570 
1 1 1   -8  -25    5 o   22.497   3.7271   19.348   6.4729   25.646   3.6968 -6.298267 7.454153 
1 1 1   -8  -25    6 o   18.334   3.9657   19.822   6.2056   16.846   4.9393 2.976074 7.931333 
1 1 1   -8  -25    7 o   16.596   3.7909   18.845   5.8959   14.347   4.7667 4.497559 7.581803 
1 1 1   -8  -25    8 o   23.374   3.2722   23.411   4.8967   23.336   4.3417 0.7554054E-01 6.544302 
1 1 1   -8  -25    9 o   21.483   4.4553   23.911   7.4912   19.056   4.8251 4.855433 8.910625 
1 1 1   -8  -25   10 o   13.869   4.2807   13.360   6.1180   14.378   5.9890 -1.017783 8.561409 
1 1 1   -8  -25   11 o   14.041   4.7056   11.800   5.6566   16.282   7.5215 -4.481941 9.411159 
1 1 1   -8  -25   12 o   21.149   5.7212   21.336   7.4366   20.963   8.6962 0.3731861 11.44234 
1 1 1   -8  -25   13 o   31.105   6.1086   32.064   6.9679   30.147   10.035 1.917006 12.21717 
1 1 1   -8  -24    1 o   11.815   3.6207   13.974   5.9074   9.6560   4.1883 4.317635 7.241436 
1 1 1   -8  -24    2 o   25.301   3.5238   25.360   6.0600   25.242   3.5978 0.1176605 7.047510 
1 1 1   -8  -24    3 o   51.801   2.4566   51.393   4.3092   52.210   2.3602 -0.8172379 4.913223 
1 1 1   -8  -24    4 o   21.117   3.7974   22.988   6.2026   19.245   4.3827 3.742699 7.594704 
1 1 1   -8  -24    5 o   23.310   3.5348   23.704   6.1152   22.917   3.5474 0.7872772 7.069662 
1 1 1   -8  -24    6 o   39.968   2.2845   40.430   3.6494   39.505   2.7492 0.9249878 4.568996 
1 1 1   -8  -24    7 o   20.313   3.4725   17.013   5.8046   23.613   3.8130 -6.600508 6.944964 
1 1 1   -8  -24    8 o   15.560   3.7420   15.300   5.7819   15.820   4.7519 -0.5195551 7.484070 
1 1 1   -8  -24    9 o   19.185   4.5229   19.570   5.8133   18.799   6.9304 0.7710915 9.045700 
1 1 1   -8  -24   10 o   16.309   4.2715   14.973   5.7617   17.646   6.3075 -2.673250 8.542906 
1 1 1   -8  -24   11 o   17.008   4.2276   17.833   5.8927   16.184   6.0636 1.648592 8.455220 
1 1 1   -8  -24   12 o   19.776   4.9906   20.803   5.7797   18.748   8.1374 2.055336 9.981105 
1 1 1   -8  -24   13 o   29.177   4.8541   26.818   7.3864   31.535   6.2999 -4.716425 9.708130 
1 1 1   -8  -24   14 o   18.749   4.9142   23.839   7.5301   13.660   6.3162 10.17927 9.828369 
1 1 1   -8  -24   15 o   19.024   5.0460   23.152   7.4294   14.896   6.8303 8.255883 10.09204 
1 1 1   -8  -23    1 f   50.296   2.3903   50.063   4.2116   50.529   2.2620 -0.4652748 4.780581 
1 1 1   -8  -23    2 o   25.003   3.4739   22.446   6.1972   27.559   3.1411 -5.112812 6.947731 
1 1 1   -8  -23    3 o   36.461   1.9172   34.316   3.0792   38.607   2.2850 -4.290916 3.834378 
1 1 1   -8  -23    4 o   41.632   2.4934   40.712   4.3489   42.552   2.4402 -1.840336 4.986758 
1 1 1   -8  -23    5 o   33.799   2.6254   32.953   4.4943   34.645   2.7152 -1.692173 5.250798 
1 1 1   -8  -23    6 o   14.166   3.5077   19.095   5.6635   9.2374   4.1402 9.857691 7.015402 
1 1 1   -8  -23    7 f   35.462   2.3774   34.678   3.9511   36.246   2.6452 -1.567211 4.754809 
1 1 1   -8  -23    8 o   40.494   3.0450   40.164   3.7061   40.823   4.8324 -0.6590042 6.089899 
1 1 1   -8  -23    9 o   39.048   2.9122   40.252   3.2975   37.843   4.8011 2.409760 5.824498 
1 1 1   -8  -23   10 o   20.817   4.4304   21.976   5.5218   19.658   6.9300 2.318399 8.860884 
1 1 1   -8  -23   11 o   19.534   4.3621   21.838   5.4624   17.229   6.8024 4.609184 8.724157 
1 1 1   -8  -23   12 o   12.791   4.0663   11.026   4.9879   14.557   6.4233 -3.531876 8.132508 
1 1 1   -8  -23   13 o   12.362   3.8471   12.427   5.3228   12.296   5.5558 0.1307297 7.694119 
1 1 1   -8  -23   14 o   16.007   4.4891   14.498   5.7540   17.515   6.8920 -3.017299 8.978244 
1 1 1   -8  -23   15 o   17.148   5.2699   16.810   6.9014   17.486   7.9659 -0.6766701 10.53972 
1 1 1   -8  -23   16 o   16.764   4.8974   17.300   7.0148   16.229   6.8359 1.071873 9.794725 
1 1 1   -8  -22    1 o   86.821   3.1516   85.550   5.7540   88.093   2.5734 -2.543282 6.303221 
1 1 1   -8  -22    2 o   61.289   2.4179   61.956   4.1744   60.623   2.4413 1.332989 4.835861 
1 1 1   -8  -22    3 o   13.311   3.7457   17.012   6.2610   9.6098   4.1136 7.402116 7.491445 
1 1 1   -8  -22    4 o   25.540   3.2644   24.306   5.8955   26.775   2.8049 -2.468969 6.528712 
1 1 1   -8  -22    5 o   24.604   3.2599   23.157   5.7204   26.051   3.1280 -2.893354 6.519723 
1 1 1   -8  -22    6 o   27.831   2.7387   26.535   4.7376   29.127   2.7491 -2.591532 5.477382 
1 1 1   -8  -22    7 o   27.933   2.1316   28.828   3.1634   27.038   2.8579 1.789356 4.263196 
1 1 1   -8  -22    8 o   68.443   3.0777   71.366   3.6051   65.519   4.9892 5.846794 6.155387 
1 1 1   -8  -22    9 o   31.200   3.1409   29.678   3.2756   32.722   5.3602 -3.044140 6.281832 
1 1 1   -8  -22   10 o   23.469   4.1775   18.370   5.6533   28.569   6.1519 -10.19898 8.354981 
1 1 1   -8  -22   11 o   45.339   2.8703   46.333   3.5272   44.344   4.5291 1.989227 5.740551 
1 1 1   -8  -22   12 o   32.482   3.1879   33.416   3.9431   31.547   5.0103 1.869364 6.375811 
1 1 1   -8  -22   13 o   49.278   2.7391   46.679   3.6774   51.876   4.0604 -5.197182 5.478124 
1 1 1   -8  -22   14 o   40.297   2.7477   38.186   3.2118   42.409   4.4591 -4.223717 5.495427 
1 1 1   -8  -22   15 o   12.538   3.8472   11.302   4.7417   13.774   6.0596 -2.471891 7.694353 
1 1 1   -8  -22   16 o   25.921   4.1879   26.680   4.2578   25.162   7.2127 1.518719 8.375707 
1 1 1   -8  -22   17 o   20.717   4.3263   24.677   5.3436   16.756   6.8055 7.920458 8.652667 
1 1 1   -8  -22   18 o   18.292   4.9935   20.008   7.2368   16.576   6.8825 3.431993 9.986971 
1 1 1   -8  -21    1 o   26.137   2.3673   26.726   3.4629   25.549   3.2287 1.177248 4.734574 
1 1 1   -8  -21    2 o   73.713   2.7901   74.522   4.9756   72.904   2.5263 1.618324 5.580183 
1 1 1   -8  -21    3 o   48.270   2.2583   50.148   3.9057   46.391   2.2682 3.756630 4.516554 
1 1 1   -8  -21    4 o   21.150   3.9628   22.251   6.2139   20.048   4.9196 2.202932 7.925569 
1 1 1   -8  -21    5 o   90.988   2.7633   91.198   4.5956   90.778   3.0697 0.4202652 5.526523 
1 1 1   -8  -21    6 o   68.145   2.3816   68.403   4.1681   67.886   2.3056 0.5169144 4.763257 
1 1 1   -8  -21    7 o   72.587   3.3433   72.879   4.3893   72.295   5.0443 0.5840607 6.686614 
1 1 1   -8  -21    8 o   69.155   2.9305   68.312   3.7726   69.998   4.4855 -1.686096 5.861074 
1 1 1   -8  -21    9 o   23.699   4.0186   21.894   5.1351   25.505   6.1829 -3.610928 8.037205 
1 1 1   -8  -21   10 o   22.870   3.6353   19.702   5.4880   26.037   4.7690 -6.334656 7.270637 
1 1 1   -8  -21   11 o   40.942   2.9905   42.216   3.6299   39.668   4.7534 2.548347 5.980914 
1 1 1   -8  -21   12 o   47.942   2.7213   52.552   2.7529   43.331   4.6950 9.221214 5.442584 
1 1 1   -8  -21   13 o   18.175   4.2529   12.888   5.3617   23.462   6.6030 -10.57428 8.505718 
1 1 1   -8  -21   14 o   24.691   4.2137   23.172   5.3350   26.210   6.5236 -3.037893 8.427338 
1 1 1   -8  -21   15 o   50.755   2.8365   47.398   3.5165   54.111   4.4517 -6.712597 5.673044 
1 1 1   -8  -21   16 o   30.037   4.0924   35.105   4.0570   24.969   7.1086 10.13557 8.184880 
1 1 1   -8  -21   17 o   15.293   4.3894   15.083   5.8877   15.502   6.5116 -0.4185801 8.778712 
1 1 1   -8  -21   18 o   23.987   4.6571   23.693   5.8407   24.282   7.2554 -0.5891953 9.314264 
1 1 1   -8  -21   19 o   17.863   4.5734   18.971   6.1899   16.756   6.7342 2.215004 9.146841 
1 1 1   -8  -20    1 o  126.227   3.4992  126.045   5.8039  126.409   3.9106 -0.3635864 6.998418 
1 1 1   -8  -20    2 o   79.620   2.0972   78.396   3.2542   80.844   2.6463 -2.448456 4.194353 
1 1 1   -8  -20    3 o   61.657   1.8740   61.815   2.7812   61.499   2.5123 0.3161926 3.747913 
1 1 1   -8  -20    4 o   32.447   1.9468   34.167   2.8839   30.728   2.6161 3.439095 3.893672 
1 1 1   -8  -20    5 o   28.109   2.5164   30.469   4.1210   25.749   2.8890 4.719629 5.032811 
1 1 1   -8  -20    6 o   26.614   2.9719   26.123   4.6802   27.106   3.6638 -0.9836407 5.943707 
1 1 1   -8  -20    7 f   51.969   2.6205   49.377   3.3251   54.560   4.0513 -5.183125 5.241062 
1 1 1   -8  -20    8 o   35.434   2.9793   38.868   3.3712   32.000   4.9132 6.868027 5.958601 
1 1 1   -8  -20    9 o   14.578   3.9326   16.391   5.4589   12.766   5.6622 3.625268 7.865112 
1 1 1   -8  -20   10 o   16.802   3.9460   14.888   5.4563   18.717   5.7020 -3.828447 7.892038 
1 1 1   -8  -20   11 o   12.680   3.7141   11.964   5.0669   13.395   5.4318 -1.431727 7.428204 
1 1 1   -8  -20   12 o   51.724   2.9021   52.662   3.6306   50.786   4.5284 1.875744 5.804162 
1 1 1   -8  -20   13 o   46.715   2.6721   49.094   3.2672   44.335   4.2292 4.758530 5.344243 
1 1 1   -8  -20   14 o   29.342   3.5345   28.465   4.2586   30.219   5.6424 -1.754107 7.069093 
1 1 1   -8  -20   15 o   19.965   4.3764   21.323   5.5058   18.607   6.8042 2.716202 8.752792 
1 1 1   -8  -20   16 o   32.928   3.3473   33.533   4.0199   32.324   5.3534 1.208473 6.694649 
1 1 1   -8  -20   17 o   12.434   3.8021   14.411   5.7121   10.456   5.0194 3.955178 7.604169 
1 1 1   -8  -20   18 o   26.076   4.1514   32.633   4.2846   19.519   7.1119 13.11437 8.302869 
1 1 1   -8  -20   19 o   19.780   4.4214   23.232   5.8070   16.328   6.6688 6.903994 8.842754 
1 1 1   -8  -20   20 o   31.505   4.3637   33.404   4.9417   29.606   7.1935 3.798286 8.727398 
1 1 1   -8  -19    1 f   69.853   2.0686   69.804   3.5141   69.903   2.1836 -0.9875488E-01 4.137261 
1 1 1   -8  -19    2 o   61.547   1.7741   60.465   2.6983   62.629   2.3041 -2.164089 3.548173 
1 1 1   -8  -19    3 o   62.940   2.5849   62.573   4.5640   63.306   2.4282 -0.7332878 5.169771 
1 1 1   -8  -19    4 o   11.804   3.3460   12.930   5.4866   10.678   3.8315 2.251504 6.692049 
1 1 1   -8  -19    5 o   65.329   2.2096   64.772   3.7841   65.885   2.2826 -1.112877 4.419263 
1 1 1   -8  -19    6 o   17.131   3.4143   16.540   5.6311   17.721   3.8629 -1.180576 6.828680 
1 1 1   -8  -19    7 o   35.838   2.8986   36.773   3.6308   34.902   4.5193 1.871426 5.797119 
1 1 1   -8  -19    8 o   68.970   2.5254   68.401   2.9463   69.539   4.1024 -1.138123 5.050713 
1 1 1   -8  -19    9 o   12.332   3.8230   10.639   4.7893   14.025   5.9603 -3.385640 7.646084 
1 1 1   -8  -19   10 o   54.870   2.5417   52.873   3.3083   56.868   3.8595 -3.994930 5.083356 
1 1 1   -8  -19   11 o   44.690   2.4231   43.416   2.5165   45.963   4.1417 -2.547810 4.846289 
1 1 1   -8  -19   12 o   12.537   3.6484   12.140   5.0877   12.934   5.2306 -0.7936029 7.296866 
1 1 1   -8  -19   13 o   30.290   3.1356   26.108   4.7737   34.472   4.0669 -8.363657 6.271183 
1 1 1   -8  -19   14 o   17.995   4.2911   15.986   5.6886   20.005   6.4260 -4.018403 8.582188 
1 1 1   -8  -19   15 o   14.298   4.0199   10.362   4.7742   18.234   6.4689 -7.872251 8.039867 
1 1 1   -8  -19   16 o   23.202   4.0176   16.100   5.8350   30.303   5.5242 -14.20301 8.035155 
1 1 1   -8  -19   17 o   28.527   3.9190   31.527   4.1477   25.527   6.6507 6.000898 7.838068 
1 1 1   -8  -19   18 o   37.607   3.7333   43.697   3.7800   31.518   6.4390 12.17925 7.466516 
1 1 1   -8  -19   19 o   22.439   4.1722   28.254   5.1338   16.624   6.5781 11.62908 8.344338 
1 1 1   -8  -19   20 o   12.347   3.9288   12.433   5.4263   12.261   5.6831 0.1720085 7.857631 
1 1 1   -8  -19   21 o   22.816   5.0421   22.510   7.3158   23.122   6.9404 -0.6128960 10.08419 
1 1 1   -8  -18    1 o   60.357   1.7587   63.630   2.8115   57.084   2.1137 6.546223 3.517398 
1 1 1   -8  -18    2 o  115.150   3.1717  115.588   5.3530  114.712   3.4034 0.8763885 6.343322 
1 1 1   -8  -18    3 f  103.541   3.4590  105.555   6.3417  101.526   2.7643 4.029716 6.918015 
1 1 1   -8  -18    4 o   14.336   3.5383   16.522   5.8133   12.151   4.0352 4.370776 7.076535 
1 1 1   -8  -18    5 o  114.179   3.7774  115.671   6.5084  112.688   3.8361 2.983475 7.554770 
1 1 1   -8  -18    6 f   86.544   3.2061   87.841   5.0203   85.246   3.9890 2.594788 6.412107 
1 1 1   -8  -18    7 o  120.859   3.8967  119.527   4.4319  122.192   6.4105 -2.664925 7.793359 
1 1 1   -8  -18    8 o   34.134   3.0533   34.283   3.7884   33.986   4.7895 0.2969093 6.106635 
1 1 1   -8  -18    9 o   42.330   2.8025   42.894   3.4624   41.766   4.4076 1.128365 5.604903 
1 1 1   -8  -18   10 o   20.746   4.1504   18.127   5.4401   23.365   6.2697 -5.237253 8.300861 
1 1 1   -8  -18   11 o   17.291   3.8121   19.273   5.3661   15.310   5.4161 3.963344 7.624211 
1 1 1   -8  -18   12 o   50.457   2.7061   45.606   3.6442   55.309   4.0015 -9.703793 5.412238 
1 1 1   -8  -18   13 o   68.788   2.9991   68.885   4.2207   68.690   4.2620 0.1945877 5.998244 
1 1 1   -8  -18   14 f   75.011   2.8780   74.437   4.0181   75.586   4.1215 -1.148140 5.756045 
1 1 1   -8  -18   15 o   29.640   3.4179   32.055   4.0148   27.226   5.5325 4.829306 6.835713 
1 1 1   -8  -18   16 f   13.288   3.7946   12.723   4.7677   13.854   5.9047 -1.130479 7.589199 
1 1 1   -8  -18   17 o   27.109   3.4817   28.698   3.3904   25.520   6.0824 3.178028 6.963458 
1 1 1   -8  -18   18 o   16.968   4.0463   17.995   4.9995   15.941   6.3636 2.053767 8.092659 
1 1 1   -8  -18   19 o   16.885   4.2518   19.124   5.9127   14.645   6.1116 4.478391 8.503605 
1 1 1   -8  -18   20 o   21.838   4.4651   22.803   5.6028   20.874   6.9540 1.929430 8.930252 
1 1 1   -8  -18   21 o   20.238   4.3136   23.922   5.4360   16.554   6.6992 7.367733 8.627285 
1 1 1   -8  -18   22 o   26.460   5.0774   35.395   6.4732   17.525   7.8241 17.86925 10.15477 
1 1 1   -8  -17    1 o   74.717   1.9016   72.801   3.0219   76.632   2.3092 -3.830879 3.803245 
1 1 1   -8  -17    2 o  118.125   3.1164  120.127   5.2819  116.124   3.3090 4.002411 6.232827 
1 1 1   -8  -17    3 f  100.451   3.2546  103.475   5.8416   97.426   2.8713 6.048515 6.509123 
1 1 1   -8  -17    4 o   87.088   2.8606   88.240   4.8949   85.935   2.9617 2.304749 5.721206 
1 1 1   -8  -17    5 o   66.975   2.3324   66.993   4.1120   66.956   2.2026 0.3703308E-01 4.664824 
1 1 1   -8  -17    6 o   43.627   2.5670   40.888   3.2353   46.365   3.9863 -5.477722 5.133940 
1 1 1   -8  -17    7 o  134.263   4.9974  133.916   7.2178  134.611   6.9138 -0.6945801 9.994894 
1 1 1   -8  -17    8 o   15.714   4.0892   14.240   5.3268   17.188   6.2057 -2.947289 8.178338 
1 1 1   -8  -17    9 o   25.622   3.7141   23.773   4.9108   27.472   5.5734 -3.699263 7.428186 
1 1 1   -8  -17   10 o   13.295   3.8923   13.676   5.3192   12.915   5.6838 0.7604876 7.784570 
1 1 1   -8  -17   11 o   47.983   2.7592   48.089   3.1787   47.876   4.5110 0.2137413 5.518488 
1 1 1   -8  -17   12 o   96.168   4.0925   96.900   5.8353   95.435   5.7396 1.465401 8.184903 
1 1 1   -8  -17   13 o   96.792   3.9973   97.824   5.5210   95.761   5.7822 2.062996 7.994699 
1 1 1   -8  -17   14 o   53.844   2.7461   54.415   3.8955   53.272   3.8716 1.142776 5.492160 
1 1 1   -8  -17   15 o   21.312   3.9568   20.281   5.3895   22.342   5.7946 -2.060854 7.913546 
1 1 1   -8  -17   16 o   25.462   3.6112   23.734   4.9935   27.191   5.2181 -3.457142 7.222424 
1 1 1   -8  -17   17 o   47.762   2.8271   47.926   3.6948   47.597   4.2799 0.3292770 5.654150 
1 1 1   -8  -17   18 o   12.329   3.7735   10.577   4.8150   14.081   5.8114 -3.503194 7.546960 
1 1 1   -8  -17   19 o   30.104   3.7344   32.856   3.9751   27.351   6.3232 5.505112 7.468853 
1 1 1   -8  -17   20 o   21.036   4.2293   23.617   5.2743   18.455   6.6127 5.161915 8.458529 
1 1 1   -8  -17   21 o   18.541   4.6545   16.547   5.8055   20.536   7.2769 -3.989056 9.308992 
1 1 1   -8  -17   22 o   19.159   4.4092   19.099   5.0421   19.220   7.2348 -0.1206932 8.818409 
1 1 1   -8  -17   23 o   15.280   4.5713   16.405   6.5807   14.155   6.3468 2.250804 9.142606 
1 1 1   -8  -16    1 o   22.396   2.0827   25.252   3.2864   19.540   2.5593 5.712603 4.165419 
1 1 1   -8  -16    2 o  127.304   3.3071  129.540   5.3592  125.068   3.8766 4.471519 6.614292 
1 1 1   -8  -16    3 o   93.400   2.6291   95.279   4.3429   91.522   2.9643 3.757019 5.258126 
1 1 1   -8  -16    4 o  144.633   4.5009  147.036   8.0859  142.230   3.9560 4.806259 9.001791 
1 1 1   -8  -16    5 o   45.530   1.6900   46.829   2.8744   44.230   1.7782 2.599178 3.379925 
1 1 1   -8  -16    6 o   87.493   3.1343   87.390   3.1948   87.596   5.3934 -0.2058563 6.268592 
1 1 1   -8  -16    7 o   12.379   3.6904   11.174   4.7754   13.584   5.6278 -2.409803 7.380850 
1 1 1   -8  -16    8 o   85.208   3.5017   83.817   4.7676   86.599   5.1301 -2.781448 7.003444 
1 1 1   -8  -16    9 o  101.120   4.3657   98.744   5.8309  103.496   6.4992 -4.752548 8.731463 
1 1 1   -8  -16   10 o   52.725   2.6500   50.979   3.5055   54.471   3.9752 -3.491600 5.300050 
1 1 1   -8  -16   11 o   98.700   4.2551   97.597   6.0212   99.802   6.0142 -2.204247 8.510291 
1 1 1   -8  -16   12 o  106.591   4.2768  107.044   5.8998  106.138   6.1931 0.9052353 8.553536 
1 1 1   -8  -16   13 o   22.346   3.9926   23.767   5.0851   20.925   6.1568 2.841360 7.985238 
1 1 1   -8  -16   14 o   32.925   2.9035   30.828   3.9868   35.023   4.2221 -4.194969 5.806926 
1 1 1   -8  -16   15 o   47.141   2.6193   45.617   3.5603   48.665   3.8427 -3.047623 5.238518 
1 1 1   -8  -16   16 o   38.448   2.6813   43.074   3.1298   33.821   4.3545 9.252888 5.362617 
1 1 1   -8  -16   17 o   52.676   2.7287   51.279   3.4892   54.074   4.1962 -2.795486 5.457350 
1 1 1   -8  -16   18 o   27.331   3.5873   35.279   3.6572   19.383   6.1724 15.89579 7.174547 
1 1 1   -8  -16   19 o   16.769   4.2403   15.200   5.5238   18.339   6.4348 -3.139773 8.480513 
1 1 1   -8  -16   20 o   61.974   3.0897   62.234   3.6624   61.715   4.9771 0.5193481 6.179418 
1 1 1   -8  -16   21 o   20.613   4.5319   18.974   5.8392   22.251   6.9324 -3.277586 9.063899 
1 1 1   -8  -16   22 o   18.774   4.4548   18.403   5.8527   19.145   6.7177 -0.7425022 8.909598 
1 1 1   -8  -16   23 f   16.116   4.8613   16.530   6.4974   15.702   7.2328 0.8282022 9.722611 
1 1 1   -8  -16   24 o   26.046   4.9027   28.420   6.3798   23.671   7.4462 4.749237 9.805460 
1 1 1   -8  -15    1 o   74.019   2.1145   73.939   3.5087   74.100   2.3608 -0.1609344 4.228986 
1 1 1   -8  -15    2 o  130.295   3.5489  130.805   5.9858  129.785   3.8143 1.020218 7.097772 
1 1 1   -8  -15    3 o   93.075   2.5951   92.898   4.3108   93.252   2.8905 -0.3534927 5.190135 
1 1 1   -8  -15    4 o  100.522   3.2963  102.524   5.6936   98.520   3.3236 4.004227 6.592689 
1 1 1   -8  -15    5 o  170.979   5.7084  167.394   9.2302  174.564   6.7191 -7.169876 11.41675 
1 1 1   -8  -15    6 o   69.881   2.7890   71.803   3.4559   67.958   4.3785 3.844154 5.578023 
1 1 1   -8  -15    7 f  109.462   4.5431  109.904   5.9205  109.021   6.8924 0.8836288 9.086145 
1 1 1   -8  -15    8 o   59.637   2.8387   59.583   3.5653   59.691   4.4183 -0.1080437 5.677418 
1 1 1   -8  -15    9 o   95.123   3.9183   94.312   5.4095   95.934   5.6701 -1.622047 7.836667 
1 1 1   -8  -15   10 o   64.998   2.7467   65.274   3.6751   64.722   4.0831 0.5518646 5.493486 
1 1 1   -8  -15   11 o   74.528   3.0930   75.882   3.9673   73.174   4.7463 2.708542 6.186031 
1 1 1   -8  -15   12 o   30.884   2.6271   31.121   3.7604   30.647   3.6695 0.4748554 5.254107 
1 1 1   -8  -15   13 o  103.297   4.2429  113.529   6.5191   93.065   5.4323 20.46469 8.485783 
1 1 1   -8  -15   14 o   54.746   2.6338   59.897   3.6897   49.594   3.7595 10.30342 5.267606 
1 1 1   -8  -15   15 o   35.434   2.5354   36.070   3.4569   34.798   3.7097 1.272457 5.070733 
1 1 1   -8  -15   16 o   52.879   2.5385   51.149   3.2341   54.609   3.9137 -3.459579 5.076986 
1 1 1   -8  -15   17 o   41.075   2.5655   40.667   3.3715   41.484   3.8678 -0.8166885 5.131001 
1 1 1   -8  -15   18 o   37.117   2.9662   37.374   3.6248   36.861   4.6962 0.5128632 5.932443 
1 1 1   -8  -15   19 o   18.658   3.8240   22.831   4.9088   14.486   5.8648 8.345039 7.648052 
1 1 1   -8  -15   20 o   18.412   4.2800   18.328   5.5329   18.495   6.5316 -0.1670647 8.560065 
1 1 1   -8  -15   21 o   48.254   3.1038   48.780   3.4955   47.728   5.1298 1.052189 6.207535 
1 1 1   -8  -15   22 o   21.299   4.4163   23.468   5.3113   19.129   7.0572 4.339338 8.832526 
1 1 1   -8  -15   23 o   20.005   5.0300   20.889   6.7896   19.122   7.4232 1.767569 10.05991 
1 1 1   -8  -15   24 o   14.775   6.3087   14.775   6.3087  ?   ?       ?      ? 
1 1 1   -8  -15   25 o   25.839   4.8404   29.021   6.5812   22.658   7.0996 6.363010 9.680707 
1 1 1   -8  -14    1 o  142.658   3.3306  147.722   5.2949  137.594   4.0418 10.12775 6.661229 
1 1 1   -8  -14    2 o   12.070   2.5822   12.978   4.0253   11.162   3.2353 1.816446 5.164314 
1 1 1   -8  -14    3 o   34.799   1.2899   35.459   2.0472   34.140   1.5697 1.319168 2.579755 
1 1 1   -8  -14    4 o  189.860   5.2990  186.648   8.5320  193.071   6.2869 -6.423187 10.59808 
1 1 1   -8  -14    5 o   98.462   2.7782   98.650   4.7183   98.275   2.9344 0.3749237 5.556331 
1 1 1   -8  -14    6 o  175.921   5.6490  187.898   8.4141  163.943   7.5398 23.95424 11.29807 
1 1 1   -8  -14    7 o  102.604   3.9239  101.276   5.8033  103.932   5.2830 -2.655136 7.847804 
1 1 1   -8  -14    8 o  105.083   4.0681  104.231   5.6087  105.935   5.8941 -1.703773 8.136186 
1 1 1   -8  -14    9 o   67.858   2.8148   70.488   3.4889   65.227   4.4182 5.260536 5.629626 
1 1 1   -8  -14   10 o  123.065   4.9056  122.423   7.0525  123.708   6.8205 -1.285561 9.811105 
1 1 1   -8  -14   11 o   73.650   2.8162   77.783   4.4466   69.517   3.4570 8.266533 5.632333 
1 1 1   -8  -14   12 f   87.208   3.5550   86.281   4.9316   88.135   5.1218 -1.853661 7.110046 
1 1 1   -8  -14   13 o   55.596   2.5137   56.147   3.7430   55.045   3.3563 1.101864 5.027416 
1 1 1   -8  -14   14 o   36.286   2.4335   35.819   3.6046   36.752   3.2702 -0.9326859 4.866942 
1 1 1   -8  -14   15 o   26.648   3.1359   24.728   4.7167   28.568   4.1339 -3.839672 6.271859 
1 1 1   -8  -14   16 o   52.962   2.4742   51.215   3.5274   54.710   3.4704 -3.494263 4.948355 
1 1 1   -8  -14   17 o   18.139   3.8745   17.420   5.4546   18.857   5.5040 -1.437511 7.749004 
1 1 1   -8  -14   18 o   73.296   3.2829   74.982   4.5924   71.611   4.6924 3.371109 6.565700 
1 1 1   -8  -14   19 o   27.037   3.2938   24.416   4.6059   29.658   4.7099 -5.241480 6.587645 
1 1 1   -8  -14   20 o   25.616   3.9395   25.573   4.6215   25.658   6.3812 -0.8459854E-01 7.878957 
1 1 1   -8  -14   21 o   34.809   3.0312   31.016   4.0284   38.602   4.5304 -7.585093 6.062443 
1 1 1   -8  -14   22 o   19.350   4.4786   19.521   5.6008   19.180   6.9901 0.3412342 8.957176 
1 1 1   -8  -14   23 o   17.929   4.3398   17.980   5.9010   17.878   6.3650 0.1026897 8.679545 
1 1 1   -8  -14   24 o   16.527   4.6056   17.364   6.7423   15.691   6.2761 1.673263 9.211255 
1 1 1   -8  -14   25 o   19.560   4.9069   19.592   7.0734   19.527   6.8028 0.6438065E-01 9.813855 
1 1 1   -8  -13    1 o  178.259   4.2298  174.909   7.0509  181.609   4.6744 -6.700027 8.459633 
1 1 1   -8  -13    2 o   45.382   1.4048   46.266   2.2246   44.499   1.7162 1.767071 2.809641 
1 1 1   -8  -13    3 o  247.516   5.9583  256.610   9.3891  238.421   7.3382 18.18845 11.91654 
1 1 1   -8  -13    4 o   85.440   2.0460   87.613   3.0942   83.268   2.6777 4.345100 4.091931 
1 1 1   -8  -13    5 o  139.770   3.8235  143.795   6.4253  135.744   4.1464 8.050583 7.647030 
1 1 1   -8  -13    6 o   83.564   2.6240   82.752   3.5408   84.376   3.8736 -1.624039 5.248025 
1 1 1   -8  -13    7 o  100.555   3.3234  104.908   4.6011   96.203   4.7969 8.704895 6.646827 
1 1 1   -8  -13    8 o  175.141   6.2057  174.374   8.3100  175.909   9.2190 -1.534485 12.41149 
1 1 1   -8  -13    9 o  133.410   4.2700  141.692   6.0276  125.129   6.0499 16.56295 8.540062 
1 1 1   -8  -13   10 o   38.444   1.7915   38.521   2.4568   38.367   2.6081 0.1537628 3.583022 
1 1 1   -8  -13   11 o  100.506   3.8450  102.914   5.8570   98.097   4.9833 4.817383 7.690093 
1 1 1   -8  -13   12 o  101.220   4.1536  100.010   5.9211  102.430   5.8268 -2.420067 8.307262 
1 1 1   -8  -13   13 o   59.527   2.5062   60.174   3.6874   58.879   3.3953 1.294338 5.012501 
1 1 1   -8  -13   14 o   53.736   2.6235   60.504   3.7731   46.968   3.6461 13.53596 5.246960 
1 1 1   -8  -13   15 f   72.220   2.8254   85.076   3.9491   59.364   4.0417 25.71283 5.650736 
1 1 1   -8  -13   16 o   85.097   3.4675   87.409   5.0256   82.785   4.7788 4.624245 6.934966 
1 1 1   -8  -13   17 o   56.218   2.5115   56.232   3.4185   56.204   3.6803 0.2765274E-01 5.022962 
1 1 1   -8  -13   18 o   44.914   2.3105   43.278   3.1111   46.550   3.4168 -3.271736 4.620957 
1 1 1   -8  -13   19 o   32.567   2.7030   30.719   3.5726   34.414   4.0573 -3.695461 5.406034 
1 1 1   -8  -13   20 o   30.996   3.3164   35.422   3.3979   26.570   5.6965 8.852043 6.632896 
1 1 1   -8  -13   21 o   11.686   3.7053   9.5632   4.4821   13.809   5.9016 -4.246072 7.410626 
1 1 1   -8  -13   22 o   49.824   2.6219   53.900   3.3865   45.748   4.0035 8.152004 5.243710 
1 1 1   -8  -13   23 o   16.582   4.0757   13.032   5.4071   20.132   6.0999 -7.099744 8.151412 
1 1 1   -8  -13   24 o   22.881   4.6679   23.239   6.8130   22.523   6.3828 0.7159538 9.335843 
1 1 1   -8  -13   25 o   22.937   4.9642   23.904   7.0783   21.970   6.9621 1.934183 9.928400 
1 1 1   -8  -13   26 o   33.165   4.5889   36.808   5.9213   29.523   7.0121 7.284706 9.177761 
1 1 1   -8  -12    1 f  254.760   5.9107  254.593   9.8812  254.928   6.4889 -0.3349915 11.82133 
1 1 1   -8  -12    2 o  123.550   2.8518  130.818   4.3454  116.283   3.6944 14.53541 5.703545 
1 1 1   -8  -12    3 o  420.339   9.7710  415.034   15.994  425.642   11.229 -10.60803 19.54194 
1 1 1   -8  -12    4 o   46.473   1.3296   45.709   2.1798   47.238   1.5231 -1.529716 2.659192 
1 1 1   -8  -12    5 o  129.215   3.4652  129.187   5.9476  129.243   3.5575 -0.5654907E-01 6.930340 
1 1 1   -8  -12    6 o  240.092   8.6405  244.159   11.354  236.025   13.028 8.134583 17.28094 
1 1 1   -8  -12    7 o  118.061   3.7404  117.373   4.7832  118.748   5.7516 -1.374641 7.480702 
1 1 1   -8  -12    8 o  191.826   6.5572  192.465   9.0579  191.187   9.4838 1.277832 13.11446 
1 1 1   -8  -12    9 o  205.835   7.4300  208.634   9.6772  203.036   11.277 5.598221 14.85993 
1 1 1   -8  -12   10 o  143.413   4.6423  141.322   6.7088  145.504   6.4183 -4.181335 9.284562 
1 1 1   -8  -12   11 o  106.220   3.3111  102.192   4.8636  110.249   4.4944 -8.056808 6.622283 
1 1 1   -8  -12   12 o   52.513   1.9992   52.687   2.8251   52.339   2.8295 0.3475990 3.998387 
1 1 1   -8  -12   13 o   46.595   2.2297   44.984   2.9062   48.207   3.3823 -3.222897 4.459371 
1 1 1   -8  -12   14 f   47.915   2.1823   46.604   3.2464   49.226   2.9173 -2.621498 4.364598 
1 1 1   -8  -12   15 o   33.251   2.4721   31.949   3.7645   34.553   3.2053 -2.604397 4.944232 
1 1 1   -8  -12   16 o   83.659   2.9741   80.327   4.1083   86.992   4.3015 -6.665443 5.948190 
1 1 1   -8  -12   17 o   32.476   2.6502   32.616   3.6832   32.335   3.8117 0.2805901 5.300481 
1 1 1   -8  -12   18 o   20.571   3.5403   22.625   4.5709   18.516   5.4075 4.109020 7.080516 
1 1 1   -8  -12   19 f   51.934   2.3869   49.463   3.2802   54.405   3.4685 -4.942436 4.773877 
1 1 1   -8  -12   20 o   31.844   2.7223   33.946   3.6376   29.742   4.0510 4.203564 5.444527 
1 1 1   -8  -12   21 o   15.281   3.8062   16.814   5.4342   13.749   5.3309 3.065596 7.612457 
1 1 1   -8  -12   22 o   45.240   2.8415   48.037   3.2422   42.442   4.6674 5.594193 5.682951 
1 1 1   -8  -12   23 o   30.213   3.5711   32.390   4.0187   28.035   5.9043 4.354836 7.142217 
1 1 1   -8  -12   24 o   25.150   4.1416   25.032   5.1338   25.268   6.5005 -0.2355862 8.283272 
1 1 1   -8  -12   25 o   35.181   3.6387   35.518   3.4905   34.844   6.3857 0.6736336 7.277434 
1 1 1   -8  -12   26 o   29.350   4.7778   31.765   6.1569   26.934   7.3076 4.831207 9.555542 
1 1 1   -8  -12   27 o   15.584   4.5367   18.084   6.9207   13.084   5.8679 4.999604 9.073464 
1 1 1   -8  -11    1 o  386.414   11.258  ?   ?   386.414   11.258      ?      ? 
1 1 1   -8  -11    2 o  170.920   3.9090  173.707   6.2422  168.134   4.7071 5.572830 7.818055 
1 1 1   -8  -11    3 o  348.531   8.3760  347.905   13.605  349.157   9.7741 -1.251831 16.75204 
1 1 1   -8  -11    4 o   81.951   2.0040   82.312   3.2908   81.589   2.2879 0.7223969 4.007966 
1 1 1   -8  -11    5 o  203.168   4.8018  218.515   7.2979  187.821   6.2425 30.69370 9.603518 
1 1 1   -8  -11    6 o  125.750   4.3661  128.337   5.7706  123.163   6.5538 5.174751 8.732299 
1 1 1   -8  -11    7 o   73.987   2.4487   73.989   3.1690   73.985   3.7338 0.3707886E-02 4.897386 
1 1 1   -8  -11    8 f  135.188   4.4128  134.246   5.8706  136.130   6.5900 -1.884247 8.825656 
1 1 1   -8  -11    9 o  228.516   7.7112  227.167   10.886  229.864   10.924 -2.697372 15.42245 
1 1 1   -8  -11   10 o   56.936   2.1851   58.782   2.8691   55.090   3.2965 3.691753 4.370190 
1 1 1   -8  -11   11 o   22.596   2.3156   24.715   3.2778   20.478   3.2716 4.236914 4.631165 
1 1 1   -8  -11   12 o  106.640   3.5843  110.597   4.8636  102.683   5.2664 7.914345 7.168685 
1 1 1   -8  -11   13 o   30.548   2.2587   29.458   3.3332   31.637   3.0490 -2.178850 4.517422 
1 1 1   -8  -11   14 o   67.993   2.4432   65.498   3.2297   70.487   3.6668 -4.988823 4.886375 
1 1 1   -8  -11   15 o   81.081   2.9272   83.385   4.4398   78.777   3.8160 4.607132 5.854376 
1 1 1   -8  -11   16 o   82.827   2.7940   81.934   3.8775   83.720   4.0237 -1.786469 5.587957 
1 1 1   -8  -11   17 o  112.081   4.0170  110.771   6.0462  113.391   5.2903 -2.619850 8.033929 
1 1 1   -8  -11   18 o   28.767   2.8378   25.692   4.0582   31.843   3.9679 -6.150379 5.675647 
1 1 1   -8  -11   19 o   48.328   2.3747   50.989   3.3886   45.666   3.3277 5.323357 4.749349 
1 1 1   -8  -11   20 o   53.023   2.7489   55.299   3.4800   50.747   4.2561 4.551804 5.497736 
1 1 1   -8  -11   21 o   27.319   3.2473   23.706   4.8999   30.933   4.2626 -7.226927 6.494553 
1 1 1   -8  -11   22 o   14.297   3.8702   14.314   5.4411   14.281   5.5053 0.3280258E-01 7.740392 
1 1 1   -8  -11   23 o   33.768   2.9715   35.023   3.7975   32.514   4.5715 2.508705 5.943020 
1 1 1   -8  -11   24 o   29.747   3.5546   29.839   4.4239   29.656   5.5650 0.1828117 7.109136 
1 1 1   -8  -11   25 o   19.959   4.7161   21.359   6.7323   18.559   6.6061 2.800694 9.432108 
1 1 1   -8  -11   26 o   15.012   4.3864   16.835   6.6817   13.190   5.6849 3.644777 8.772874 
1 1 1   -8  -11   27 o   24.353   4.8999   25.042   7.0550   23.664   6.8016 1.378187 9.799778 
1 1 1   -8  -10    1 o  207.311   5.6164  202.931   9.7523  211.691   5.5739 -8.759445 11.23280 
1 1 1   -8  -10    2 o  260.671   5.9189  266.573   9.3926  254.768   7.2049 11.80566 11.83774 
1 1 1   -8  -10    3 o  107.484   2.5646  108.954   4.1650  106.015   2.9936 2.938972 5.129242 
1 1 1   -8  -10    4 o  240.163   5.2504  254.405   8.3094  225.921   6.4203 28.48409 10.50076 
1 1 1   -8  -10    5 o   85.746   2.0555   87.233   3.3337   84.259   2.4055 2.973663 4.110988 
1 1 1   -8  -10    6 o   54.904   1.9223   55.685   2.5154   54.124   2.9075 1.561127 3.844587 
1 1 1   -8  -10    7 o  165.319   5.7187  167.395   7.4246  163.243   8.6999 4.151749 11.43737 
1 1 1   -8  -10    8 o  122.562   4.2217  122.964   5.3144  122.160   6.5610 0.8034363 8.443333 
1 1 1   -8  -10    9 o   61.939   1.9806   61.814   2.8359   62.064   2.7657 -0.2500725 3.961240 
1 1 1   -8  -10   10 o  161.282   4.7037  160.044   6.5401  162.520   6.7620 -2.475616 9.407311 
1 1 1   -8  -10   11 o  151.296   4.6518  157.251   6.8635  145.342   6.2809 11.90936 9.303664 
1 1 1   -8  -10   12 o   35.906   1.6987   36.265   2.2399   35.547   2.5544 0.7176476 3.397357 
1 1 1   -8  -10   13 o   66.184   2.2306   66.571   3.3422   65.796   2.9551 0.7746429 4.461245 
1 1 1   -8  -10   14 o  123.835   3.9442  124.832   5.6216  122.839   5.5338 1.993019 7.888345 
1 1 1   -8  -10   15 o   80.814   2.6004   76.855   3.6570   84.773   3.6980 -7.918007 5.200854 
1 1 1   -8  -10   16 o   56.880   2.2655   53.410   3.2926   60.350   3.1127 -6.940353 4.531006 
1 1 1   -8  -10   17 o   90.156   3.3127   89.166   4.9179   91.145   4.4394 -1.979713 6.625319 
1 1 1   -8  -10   18 o  111.253   4.3556  116.846   6.0251  105.660   6.2915 11.18671 8.711164 
1 1 1   -8  -10   19 o   24.037   3.0532   22.263   4.7175   25.812   3.8772 -3.548220 6.106331 
1 1 1   -8  -10   20 o   22.480   3.4408   24.751   4.4807   20.208   5.2229 4.543049 6.881509 
1 1 1   -8  -10   21 o   32.716   2.6908   31.739   3.6630   33.692   3.9425 -1.953510 5.381523 
1 1 1   -8  -10   22 o   28.714   3.2782   29.926   3.9558   27.502   5.2286 2.424162 6.556420 
1 1 1   -8  -10   23 o   22.781   3.7951   21.465   5.3219   24.097   5.4119 -2.632149 7.590209 
1 1 1   -8  -10   24 o   36.556   3.0043   40.927   3.6183   32.185   4.7971 8.742199 6.008696 
1 1 1   -8  -10   25 o   41.861   2.8195   46.088   3.5202   37.634   4.4054 8.454491 5.639081 
1 1 1   -8  -10   26 o   27.930   4.1223   29.096   6.1199   26.763   5.5246 2.333027 8.244649 
1 1 1   -8  -10   27 o   22.810   4.6641   25.915   7.0573   19.705   6.1000 6.210070 9.328200 
1 1 1   -8  -10   28 o   14.525   3.9760   17.250   5.8730   11.800   5.3610 5.449108 7.951906 
1 1 1   -8   -9    1 o  268.027   7.7972  240.055   13.375  295.998   8.0184 -55.94292 15.59434 
1 1 1   -8   -9    2 o   80.127   2.5119  ?   ?    80.127   2.5119      ?      ? 
1 1 1   -8   -9    3 o  167.753   3.7729  164.040   6.1597  171.467   4.3584 -7.426666 7.545713 
1 1 1   -8   -9    4 o   94.242   2.1318   93.989   3.5016   94.495   2.4325 -0.5059738 4.263637 
1 1 1   -8   -9    5 o  110.438   2.5453  109.529   4.1849  111.346   2.8984 -1.817276 5.090585 
1 1 1   -8   -9    6 o  385.706   17.397  ?   ?   385.706   17.397      ?      ? 
1 1 1   -8   -9    7 o  313.080   17.451  ?   ?   313.080   17.451      ?      ? 
1 1 1   -8   -9    8 o  104.229   3.3142  105.047   4.2449  103.410   5.0909 1.636909 6.628475 
1 1 1   -8   -9    9 o  149.550   4.9131  149.814   6.6536  149.287   7.2308 0.5269165 9.826270 
1 1 1   -8   -9   10 o  106.317   3.2626  109.351   4.6410  103.284   4.5869 6.067642 6.525177 
1 1 1   -8   -9   11 o   87.267   2.6245   87.896   3.9609   86.639   3.4445 1.256760 5.249084 
1 1 1   -8   -9   12 o   99.005   3.0169   97.117   4.5850  100.893   3.9224 -3.775703 6.033864 
1 1 1   -8   -9   13 o   24.871   1.8150   26.575   2.5094   23.166   2.6229 3.408194 3.629972 
1 1 1   -8   -9   14 o   61.768   2.2901   63.345   3.0136   60.191   3.4492 3.153885 4.580276 
1 1 1   -8   -9   15 o   30.267   2.1016   28.006   2.8408   32.528   3.0980 -4.521921 4.203266 
1 1 1   -8   -9   16 o  125.105   3.8006  124.045   5.2593  126.165   5.4880 -2.120216 7.601191 
1 1 1   -8   -9   17 o   23.252   3.0023   21.726   4.5954   24.777   3.8648 -3.051350 6.004542 
1 1 1   -8   -9   18 o   25.346   2.9052   30.069   3.5155   20.623   4.6263 9.445948 5.810499 
1 1 1   -8   -9   19 o   79.445   2.7444   79.226   4.2610   79.663   3.4598 -0.4370880 5.488763 
1 1 1   -8   -9   20 o   43.746   2.3923   47.890   2.9736   39.602   3.7483 8.287704 4.784526 
1 1 1   -8   -9   21 o   61.879   2.7157   64.893   3.7536   58.864   3.9256 6.029530 5.431394 
1 1 1   -8   -9   22 o   47.863   2.3599   46.614   3.0263   49.112   3.6219 -2.497063 4.719840 
1 1 1   -8   -9   23 o   40.287   2.4574   39.662   3.0033   40.913   3.8904 -1.250774 4.914789 
1 1 1   -8   -9   24 o   32.770   2.7246   32.280   3.4230   33.260   4.2399 -0.9801903 5.449167 
1 1 1   -8   -9   25 o   21.236   3.7868   19.728   5.0997   22.744   5.5994 -3.016331 7.573649 
1 1 1   -8   -9   26 o   22.269   4.4383   17.722   6.8567   26.816   5.6373 -9.093842 8.876567 
1 1 1   -8   -9   27 o   31.061   4.9844   30.551   6.6040   31.570   7.4676 -1.019316 9.968838 
1 1 1   -8   -9   28 o   17.825   4.7962   20.000   7.2710   15.650   6.2569 4.349794 9.592485 
1 1 1   -8   -9   29 o   20.209   4.9937   18.879   7.3306   21.539   6.7832 -2.660271 9.987482 
1 1 1   -8   -8    1 o  162.930   3.6031  166.729   5.7812  159.131   4.3022 7.597794 7.206287 
1 1 1   -8   -8    2 o  156.049   3.4617  159.872   5.5333  152.226   4.1614 7.645691 6.923483 
1 1 1   -8   -8    3 o  139.724   4.0302  ?   ?   139.724   4.0302      ?      ? 
1 1 1   -8   -8    4 o  112.083   2.5439  118.910   3.9928  105.255   3.1533 13.65441 5.087821 
1 1 1   -8   -8    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -8    6 o   93.667   2.4950   94.246   3.4025   93.088   3.6500 1.157387 4.989980 
1 1 1   -8   -8    7 f  109.501   3.6433  109.055   4.9191  109.947   5.3756 -0.8921967 7.286632 
1 1 1   -8   -8    8 o   91.219   2.9266   92.633   3.6709   89.805   4.5589 2.828583 5.853113 
1 1 1   -8   -8    9 o  236.243   7.2668  233.776   10.717  238.710   9.8174 -4.933487 14.53368 
1 1 1   -8   -8   10 o  111.329   3.6636  117.429   4.9280  105.229   5.4223 12.19907 7.327157 
1 1 1   -8   -8   11 o   55.886   1.8279   57.760   2.5844   54.012   2.5857 3.747925 3.655817 
1 1 1   -8   -8   12 o  102.420   3.1697  101.046   4.7604  103.793   4.1866 -2.747505 6.339480 
1 1 1   -8   -8   13 f   75.215   2.4695   70.683   3.5064   79.747   3.4783 -9.063797 4.938962 
1 1 1   -8   -8   14 o  125.720   3.8366  124.960   5.7903  126.481   5.0350 -1.520912 7.673221 
1 1 1   -8   -8   15 o  126.343   3.8915  127.091   5.7705  125.595   5.2227 1.495903 7.783038 
1 1 1   -8   -8   16 o   74.149   2.3965   77.948   3.2073   70.350   3.5617 7.598106 4.792926 
1 1 1   -8   -8   17 o  131.758   4.6387  139.706   6.1190  123.812   6.9734 15.89401 9.277446 
1 1 1   -8   -8   18 o   80.251   2.6107   75.653   3.7647   84.850   3.6180 -9.196655 5.221329 
1 1 1   -8   -8   19 o   12.379   3.3934   11.684   4.6014   13.074   4.9889 -1.390347 6.786892 
1 1 1   -8   -8   20 o   66.614   2.4458   65.580   3.2642   67.648   3.6432 -2.068771 4.891577 
1 1 1   -8   -8   21 o   48.167   2.1988   47.180   2.7539   49.154   3.4286 -1.974262 4.397648 
1 1 1   -8   -8   22 o   23.520   2.8718   24.767   3.7232   22.273   4.3734 2.494293 5.743599 
1 1 1   -8   -8   23 o   39.625   2.2900   41.085   2.8167   38.164   3.6114 2.921383 4.579981 
1 1 1   -8   -8   24 o   19.779   3.5518   15.120   5.1967   24.437   4.8431 -9.316338 7.103622 
1 1 1   -8   -8   25 o   24.598   3.3916   27.032   3.5715   22.165   5.7669 4.867561 6.783212 
1 1 1   -8   -8   26 o   43.971   2.6489   45.389   3.4225   42.553   4.0439 2.836143 5.297743 
1 1 1   -8   -8   27 o   53.820   2.8172   55.857   3.4045   51.784   4.4895 4.073296 5.634415 
1 1 1   -8   -8   28 o   47.681   3.6953   48.606   4.9079   46.755   5.5256 1.851257 7.390557 
1 1 1   -8   -8   29 o   17.779   4.9153   19.328   7.4079   16.230   6.4626 3.097874 9.830673 
1 1 1   -8   -7    1 o   67.034   1.7115   64.918   2.8778   69.149   1.8533 -4.230736 3.422972 
1 1 1   -8   -7    2 o   21.965   0.7999   23.653   1.2146   20.277   1.0412 3.375233 1.599784 
1 1 1   -8   -7    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -7    4 o  246.029   9.1795  ?   ?   246.029   9.1795      ?      ? 
1 1 1   -8   -7    5 o  156.058   3.4951  157.271   5.7319  154.845   4.0011 2.426071 6.990240 
1 1 1   -8   -7    6 o  120.049   2.9873  121.912   4.1543  118.186   4.2940 3.726379 5.974649 
1 1 1   -8   -7    7 o  182.466   5.6453  183.597   7.6540  181.335   8.3003 2.261566 11.29064 
1 1 1   -8   -7    8 o  103.352   3.2632  110.032   4.3112   96.671   4.8997 13.36065 6.526368 
1 1 1   -8   -7    9 o   42.862   1.4759   38.943   2.2353   46.780   1.9278 -7.836838 2.951789 
1 1 1   -8   -7   10 o  161.846   4.8901  157.172   6.8096  166.519   7.0202 -9.346313 9.780282 
1 1 1   -8   -7   11 o  203.628   6.1312  209.567   8.7396  197.688   8.6014 11.87862 12.26230 
1 1 1   -8   -7   12 o  114.374   3.5455  117.288   5.2783  111.460   4.7351 5.828850 7.090960 
1 1 1   -8   -7   13 o   58.931   1.9451   59.289   2.7439   58.573   2.7577 0.7157402 3.890225 
1 1 1   -8   -7   14 o  112.021   4.0796  124.201   5.5667   99.840   5.9652 24.36133 8.159165 
1 1 1   -8   -7   15 o  112.151   3.4250  109.527   5.1628  114.774   4.5020 -5.246529 6.849954 
1 1 1   -8   -7   16 f   10.863   2.9782   9.0368   3.9537   12.690   4.4550 -3.652780 5.956422 
1 1 1   -8   -7   17 o   12.522   3.1925   12.412   4.5042   12.632   4.5256 -0.2203970 6.385086 
1 1 1   -8   -7   18 o  117.204   3.5342  113.705   5.4112  120.703   4.5478 -6.998405 7.068488 
1 1 1   -8   -7   19 o   31.952   2.0935   33.067   2.6979   30.838   3.2019 2.229214 4.186991 
1 1 1   -8   -7   20 o   27.483   2.4205   28.228   3.2404   26.737   3.5966 1.490721 4.841085 
1 1 1   -8   -7   21 o   60.645   2.3891   60.627   3.3007   60.663   3.4549 -0.3570938E-01 4.778152 
1 1 1   -8   -7   22 f   12.307   3.3941   10.351   4.5166   14.262   5.0676 -3.910585 6.788257 
1 1 1   -8   -7   23 o   22.075   3.2604   25.219   3.8961   18.931   5.2290 6.288435 6.520885 
1 1 1   -8   -7   24 o   27.345   2.9770   28.943   3.7518   25.747   4.6232 3.195751 5.953932 
1 1 1   -8   -7   25 o   27.511   3.2164   29.708   3.7614   25.315   5.2186 4.392916 6.432891 
1 1 1   -8   -7   26 o   26.784   3.2579   27.217   4.1747   26.352   5.0028 0.8647041 6.515842 
1 1 1   -8   -7   27 o   37.565   3.4878   37.249   5.5993   37.880   4.1601 -0.6311836 6.975582 
1 1 1   -8   -7   28 o   31.914   3.6871   36.360   4.1677   27.467   6.0835 8.893368 7.374176 
1 1 1   -8   -7   29 o   17.297   5.0293   18.681   7.3362   15.912   6.8815 2.768172 10.05860 
1 1 1   -8   -7   30 o   32.481   4.9979   26.260   8.0121   38.702   5.9766 -12.44230 9.995726 
1 1 1   -8   -6    1 o  189.650   6.4975  244.444   7.6449  134.855   10.508 109.5891 12.99506 
1 1 1   -8   -6    2 o  182.428   5.3242  187.059   9.1914  177.796   5.3767 9.263184 10.64847 
1 1 1   -8   -6    3 o   87.782   2.2574  ?   ?    87.782   2.2574      ?      ? 
1 1 1   -8   -6    4 o  147.617   3.7416  ?   ?   147.617   3.7416      ?      ? 
1 1 1   -8   -6    5 o  266.033   9.5489  ?   ?   266.033   9.5489      ?      ? 
1 1 1   -8   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -6    7 o  283.788   11.713  ?   ?   283.788   11.713      ?      ? 
1 1 1   -8   -6    8 o  100.112   3.2915  117.644   4.2321   82.579   5.0423 35.06447 6.582976 
1 1 1   -8   -6    9 o   96.636   3.0020   97.590   3.8021   95.682   4.6467 1.907448 6.003991 
1 1 1   -8   -6   10 o  139.223   4.1451  141.082   5.6961  137.363   6.0234 3.718521 8.290150 
1 1 1   -8   -6   11 f  208.412   9.3355  208.412   9.3355  ?   ?       ?      ? 
1 1 1   -8   -6   12 o  155.173   4.8495  159.716   6.9461  150.629   6.7693 9.086792 9.699063 
1 1 1   -8   -6   13 o   62.105   2.1736   61.413   3.0058   62.798   3.1406 -1.384487 4.347153 
1 1 1   -8   -6   14 f  189.075   6.2485  191.887   9.2968  186.263   8.3513 5.623169 12.49704 
1 1 1   -8   -6   15 o   96.592   2.8442   91.918   4.1221  101.266   3.9200 -9.348030 5.688395 
1 1 1   -8   -6   16 o   49.824   1.7999   50.119   2.4950   49.529   2.5948 0.5898819 3.599729 
1 1 1   -8   -6   17 o   20.509   2.6273   22.414   3.4573   18.603   3.9570 3.811159 5.254568 
1 1 1   -8   -6   18 o   63.584   2.3081   62.678   3.1955   64.490   3.3315 -1.811489 4.616253 
1 1 1   -8   -6   19 o  117.765   3.5834  116.502   4.9340  119.027   5.1980 -2.525284 7.166797 
1 1 1   -8   -6   20 o   58.983   2.2110   56.519   2.9173   61.446   3.3233 -4.926903 4.422082 
1 1 1   -8   -6   21 o   37.075   2.1253   35.860   3.0289   38.291   2.9821 -2.431274 4.250576 
1 1 1   -8   -6   22 o   37.300   2.2975   34.450   3.2476   40.149   3.2509 -5.699043 4.595081 
1 1 1   -8   -6   23 o   49.533   2.3657   51.299   3.1394   47.768   3.5398 3.531315 4.731368 
1 1 1   -8   -6   24 o   30.130   2.7852   31.902   3.4778   28.359   4.3513 3.543053 5.570318 
1 1 1   -8   -6   25 o   53.049   2.5937   54.752   3.0811   51.346   4.1733 3.405788 5.187497 
1 1 1   -8   -6   26 o   51.568   2.4649   51.228   3.2283   51.908   3.7258 -0.6800499 4.929863 
1 1 1   -8   -6   27 o   31.744   3.5731   32.964   5.4083   30.523   4.6709 2.440472 7.146134 
1 1 1   -8   -6   28 o   26.204   4.1922   22.122   6.9514   30.286   4.6877 -8.164127 8.384302 
1 1 1   -8   -6   29 o   16.436   4.0791   18.677   5.6926   14.194   5.8439 4.483433 8.158297 
1 1 1   -8   -6   30 o   27.464   4.5668   30.235   6.7630   24.693   6.1387 5.541340 9.133541 
1 1 1   -8   -5    1 o   44.149   1.6938   56.373   2.2723   31.924   2.5123 24.44916 3.387500 
1 1 1   -8   -5    2 o   76.276   3.2248  ?   ?    76.276   3.2248      ?      ? 
1 1 1   -8   -5    3 f   58.256   1.5095   54.437   2.5665   62.075   1.5900 -7.638214 3.019079 
1 1 1   -8   -5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -5    7 o  208.581   5.1881  205.919   6.9985  211.243   7.6607 -5.324310 10.37621 
1 1 1   -8   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -5    9 o  183.312   7.7844  183.312   7.7844  ?   ?       ?      ? 
1 1 1   -8   -5   10 o   97.929   3.1809  103.444   4.4280   92.414   4.5678 11.02936 6.361738 
1 1 1   -8   -5   11 o  152.607   5.4669  178.905   7.5089  126.309   7.9476 52.59586 10.93383 
1 1 1   -8   -5   12 o  115.750   3.8323  124.610   5.5868  106.889   5.2472 17.72135 7.664552 
1 1 1   -8   -5   13 o  155.501   4.7655  162.654   7.2333  148.348   6.2063 14.30661 9.530945 
1 1 1   -8   -5   14 o  101.156   3.2242  105.876   4.8588   96.437   4.2397 9.438667 6.448486 
1 1 1   -8   -5   15 o   45.923   1.9943   46.800   3.1177   45.046   2.4879 1.754314 3.988643 
1 1 1   -8   -5   16 o  123.313   3.6376  123.363   5.2852  123.264   4.9996 0.9955597E-01 7.275289 
1 1 1   -8   -5   17 f  142.224   4.5433  145.322   6.9019  139.125   5.9103 6.197495 9.086692 
1 1 1   -8   -5   18 o   42.144   1.7579   42.123   2.5281   42.165   2.4432 -0.4243851E-01 3.515753 
1 1 1   -8   -5   19 o   71.048   2.3485   65.378   3.2343   76.718   3.4059 -11.34020 4.696944 
1 1 1   -8   -5   20 o  100.192   3.0679   97.877   4.2083  102.508   4.4653 -4.630981 6.135843 
1 1 1   -8   -5   21 o   48.148   2.0619   46.761   2.5977   49.534   3.2028 -2.772987 4.123859 
1 1 1   -8   -5   22 o   59.268   2.3179   65.019   2.9510   53.516   3.5752 11.50235 4.635736 
1 1 1   -8   -5   23 o   67.685   2.6532   66.545   3.4892   68.825   3.9978 -2.280540 5.306371 
1 1 1   -8   -5   24 o   31.935   2.6315   31.660   3.5790   32.209   3.8587 -0.5483017 5.262976 
1 1 1   -8   -5   25 o   35.925   2.3828   32.710   3.2590   39.140   3.4771 -6.430241 4.765609 
1 1 1   -8   -5   26 o   14.303   3.6114   10.834   4.8538   17.772   5.3486 -6.937591 7.222704 
1 1 1   -8   -5   27 o   15.861   4.0943   15.222   5.6827   16.500   5.8958 -1.278440 8.188584 
1 1 1   -8   -5   28 o   15.374   4.3707   15.130   5.5397   15.618   6.7620 -0.4880552 8.741419 
1 1 1   -8   -5   29 o   20.582   4.5931   19.234   7.0702   21.929   5.8648 -2.695065 9.186100 
1 1 1   -8   -5   30 f   14.191   3.9893   12.796   5.4008   15.586   5.8729 -2.790016 7.978691 
1 1 1   -8   -4    1 o   82.742   2.4583  100.163   3.0976   65.321   3.8182 34.84171 4.916674 
1 1 1   -8   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -4    3 o  142.937   7.2567  142.937   7.2567  ?   ?       ?      ? 
1 1 1   -8   -4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -4    8 o  117.771   4.4304  117.771   4.4304  ?   ?       ?      ? 
1 1 1   -8   -4    9 o  317.654   13.028  317.654   13.028  ?   ?       ?      ? 
1 1 1   -8   -4   10 o   76.773   2.6052   82.019   3.4198   71.527   3.9311 10.49207 5.210451 
1 1 1   -8   -4   11 o   11.325   1.9216   13.028   2.6846   9.6230   2.7503 3.404949 3.843283 
1 1 1   -8   -4   12 o  124.548   3.6172  127.316   4.9945  121.781   5.2338 5.535271 7.234487 
1 1 1   -8   -4   13 o   38.597   1.4591   38.895   1.9908   38.299   2.1338 0.5956078 2.918267 
1 1 1   -8   -4   14 o  107.282   5.1009  ?   ?   107.282   5.1009      ?      ? 
1 1 1   -8   -4   15 o   63.010   2.1038   63.154   2.9076   62.865   3.0415 0.2887344 4.207696 
1 1 1   -8   -4   16 o   58.922   1.8868   61.023   2.5599   56.821   2.7725 4.202480 3.773521 
1 1 1   -8   -4   17 o  171.171   4.9540  179.293   6.6217  163.050   7.3703 16.24245 9.907967 
1 1 1   -8   -4   18 o   40.767   1.8196   36.832   2.5982   44.701   2.5482 -7.869583 3.639258 
1 1 1   -8   -4   19 o   89.373   2.7027   86.101   3.9419   92.645   3.6986 -6.544510 5.405342 
1 1 1   -8   -4   20 o   65.423   2.7137   59.138   4.4327   71.708   3.1318 -12.57035 5.427479 
1 1 1   -8   -4   21 o   21.943   2.7377   18.528   4.3631   25.358   3.3080 -6.830332 5.475323 
1 1 1   -8   -4   22 o   15.638   3.4803   13.752   5.2094   17.525   4.6164 -3.772517 6.960508 
1 1 1   -8   -4   23 o  123.044   3.5900  124.289   5.2909  121.799   4.8536 2.490211 7.179966 
1 1 1   -8   -4   24 o   35.535   2.3782   33.846   3.4667   37.224   3.2566 -3.377831 4.756441 
1 1 1   -8   -4   25 o   32.924   2.4219   33.040   3.0617   32.808   3.7534 0.2316551 4.843792 
1 1 1   -8   -4   26 o   30.695   2.8217   32.238   3.8744   29.152   4.1032 3.085836 5.643330 
1 1 1   -8   -4   27 o   12.813   3.5985   14.088   5.1330   11.538   5.0448 2.549648 7.197004 
1 1 1   -8   -4   28 o   20.434   4.7117   19.304   7.5304   21.564   5.6652 -2.259705 9.423466 
1 1 1   -8   -4   29 o   34.968   3.1287   30.548   4.7544   39.389   4.0682 -8.840666 6.257318 
1 1 1   -8   -4   30 o   30.686   3.5813   33.223   4.1549   28.149   5.8345 5.074486 7.162683 
1 1 1   -8   -4   31 o   33.617   4.6187   30.689   8.0632   36.545   4.5071 -5.855921 9.237389 
1 1 1   -8   -3    1 f  265.230   7.8787  261.138   12.262  269.322   9.8963 -8.184021 15.75743 
1 1 1   -8   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -3    3 o   14.179   0.7773   11.355   1.2215   17.004   0.9618 -5.649224 1.554669 
1 1 1   -8   -3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -3    8 o  157.673   5.5149  157.673   5.5149  ?   ?       ?      ? 
1 1 1   -8   -3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -3   10 o  129.366   3.8688  141.056   4.9758  117.677   5.9254 23.37885 7.737523 
1 1 1   -8   -3   11 f   38.420   1.7975  ?   ?    38.420   1.7975      ?      ? 
1 1 1   -8   -3   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -3   13 o  147.460   5.1525  181.194   6.5409  113.726   7.9631 67.46851 10.30502 
1 1 1   -8   -3   14 o   74.222   2.2902   75.318   3.1325   73.127   3.3417 2.191757 4.580372 
1 1 1   -8   -3   15 o  107.459   3.9033   67.083   6.7499  147.835   3.9219 -80.75150 7.806561 
1 1 1   -8   -3   16 o  142.504   4.2633  148.094   6.3776  136.914   5.6593 11.17986 8.526533 
1 1 1   -8   -3   17 o   74.773   2.3149   74.848   3.1962   74.699   3.3496 0.1489944 4.629879 
1 1 1   -8   -3   18 o   32.997   1.8998   30.587   2.7533   35.408   2.6184 -4.821795 3.799608 
1 1 1   -8   -3   19 o   18.614   2.4577   17.128   3.3018   20.101   3.6414 -2.973677 4.915486 
1 1 1   -8   -3   20 o   58.452   2.4012   42.042   3.7614   74.862   2.9859 -32.81952 4.802471 
1 1 1   -8   -3   21 o   11.670   3.0215   12.732   4.2585   10.608   4.2874 2.123709 6.042945 
1 1 1   -8   -3   22 o   77.718   2.5909   77.807   4.0694   77.629   3.2079 0.1783981 5.181749 
1 1 1   -8   -3   23 o   11.288   3.0103   14.542   4.7075   8.0344   3.7534 6.507729 6.020652 
1 1 1   -8   -3   24 o   96.574   3.8954   96.430   5.1219   96.719   5.8705 -0.2885437 7.790794 
1 1 1   -8   -3   25 o   67.549   2.3829   68.864   3.7469   66.234   2.9451 2.630096 4.765872 
1 1 1   -8   -3   26 o   73.082   3.0382   73.277   4.3058   72.886   4.2874 0.3907166 6.076340 
1 1 1   -8   -3   27 o   19.587   3.8973   18.991   5.6641   20.184   5.3547 -1.193083 7.794602 
1 1 1   -8   -3   28 o   16.192   3.6181   21.266   5.2925   11.118   4.9349 10.14802 7.236265 
1 1 1   -8   -3   29 o   17.202   4.8514   18.922   7.6649   15.481   5.9491 3.441216 9.702721 
1 1 1   -8   -3   30 o   17.473   4.8771   17.361   7.4723   17.585   6.2699 -0.2234745 9.754282 
1 1 1   -8   -3   31 f   21.969   5.3109   18.294   6.2222   25.645   8.6084 -7.350874 10.62174 
1 1 1   -8   -2    1 o  180.691   5.3400  178.057   7.8284  183.324   7.2648 -5.265945 10.67991 
1 1 1   -8   -2    2 o  115.769   3.1911  108.202   4.7939  123.336   4.2132 -15.13392 6.382194 
1 1 1   -8   -2    3 o  204.198   5.4714  205.888   7.4662  202.508   8.0000 3.379913 10.94275 
1 1 1   -8   -2    4 o  147.195   3.7538  148.030   5.3681  146.361   5.2487 1.669525 7.507646 
1 1 1   -8   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -2    6 o  132.035   4.5564  132.035   4.5564  ?   ?       ?      ? 
1 1 1   -8   -2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -2    8 o  135.401   3.4317  136.029   4.7169  134.773   4.9858 1.256348 6.863467 
1 1 1   -8   -2    9 o  148.755   6.9686  ?   ?   148.755   6.9686      ?      ? 
1 1 1   -8   -2   10 o  149.395   6.0109  ?   ?   149.395   6.0109      ?      ? 
1 1 1   -8   -2   11 o   79.352   4.3153   79.352   4.3153  ?   ?       ?      ? 
1 1 1   -8   -2   12 o  152.420   4.9622  181.521   6.7167  123.318   7.3063 58.20291 9.924493 
1 1 1   -8   -2   13 o  245.447   7.4985  246.828   10.463  244.066   10.744 2.762009 14.99693 
1 1 1   -8   -2   14 o  124.403   4.0648  112.295   6.0891  136.511   5.3864 -24.21629 8.129582 
1 1 1   -8   -2   15 o  114.417   3.5388  116.247   4.8401  112.588   5.1639 3.659218 7.077638 
1 1 1   -8   -2   16 f   48.712   2.3194   48.712   2.3194  ?   ?       ?      ? 
1 1 1   -8   -2   17 o   75.871   3.9163  ?   ?    75.871   3.9163      ?      ? 
1 1 1   -8   -2   18 o  113.548   4.5126   72.064   7.6910  155.031   4.7226 -82.96670 9.025210 
1 1 1   -8   -2   19 o   41.860   2.6326   23.182   4.4155   60.539   2.8681 -37.35690 5.265200 
1 1 1   -8   -2   20 o  175.871   5.5339  172.847   7.8651  178.895   7.7871 -6.048355 11.06789 
1 1 1   -8   -2   21 o   39.983   2.1778   38.891   3.3728   41.076   2.7561 -2.185314 4.355673 
1 1 1   -8   -2   22 o   84.440   2.9275   82.509   4.5164   86.370   3.7261 -3.860924 5.855055 
1 1 1   -8   -2   23 o   35.848   2.7733   20.114   4.7813   51.582   2.8113 -31.46759 5.546604 
1 1 1   -8   -2   24 o   39.003   2.6939   23.361   4.4390   54.645   3.0536 -31.28422 5.387831 
1 1 1   -8   -2   25 o   33.210   2.9781   18.197   5.1390   48.224   3.0112 -30.02724 5.956239 
1 1 1   -8   -2   26 o   11.952   3.3711   10.137   4.4131   13.767   5.0973 -3.630088 6.742246 
1 1 1   -8   -2   27 o   11.423   3.3532   10.283   4.4833   12.564   4.9875 -2.281524 6.706386 
1 1 1   -8   -2   28 o   51.736   2.6107   48.612   3.6079   54.861   3.7744 -6.248859 5.221454 
1 1 1   -8   -2   29 o   47.832   3.3566   49.462   3.4887   46.203   5.7356 3.259743 6.713270 
1 1 1   -8   -2   30 o   13.655   3.9549   13.365   5.5650   13.944   5.6210 -0.5788031 7.909745 
1 1 1   -8   -2   31 o   30.173   4.6277   32.262   6.8308   28.085   6.2452 4.177540 9.255404 
1 1 1   -8   -1    1 o   90.564   2.5392   92.324   3.6447   88.805   3.5363 3.518631 5.078369 
1 1 1   -8   -1    2 o   23.854   1.0132   23.444   1.5276   24.264   1.3316 -0.8193245 2.026460 
1 1 1   -8   -1    3 o  290.091   11.502  290.091   11.502  ?   ?       ?      ? 
1 1 1   -8   -1    4 o   81.741   2.1110   80.419   2.8767   83.062   3.0903 -2.642250 4.221995 
1 1 1   -8   -1    5 o  229.353   8.1811  229.353   8.1811  ?   ?       ?      ? 
1 1 1   -8   -1    6 o  196.406   6.9757  196.406   6.9757  ?   ?       ?      ? 
1 1 1   -8   -1    7 o   73.875   2.1831   73.875   2.1831  ?   ?       ?      ? 
1 1 1   -8   -1    8 f  230.896   8.3710  ?   ?   230.896   8.3710      ?      ? 
1 1 1   -8   -1    9 o  223.917   6.3964  223.917   6.3964  ?   ?       ?      ? 
1 1 1   -8   -1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -1   11 o   74.842   5.1061   28.255   9.2012  121.429   4.4303 -93.17416 10.21220 
1 1 1   -8   -1   12 o  284.415   13.910  284.415   13.910  ?   ?       ?      ? 
1 1 1   -8   -1   13 o   87.759   3.8294  ?   ?    87.759   3.8294      ?      ? 
1 1 1   -8   -1   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8   -1   15 o  109.685   3.4538  121.198   4.8479   98.173   4.9207 23.02517 6.907643 
1 1 1   -8   -1   16 o  148.573   4.1055  151.240   5.7029  145.907   5.9074 5.332413 8.210936 
1 1 1   -8   -1   17 o  135.241   4.0646  139.616   5.6781  130.867   5.8174 8.748947 8.129141 
1 1 1   -8   -1   18 o   69.579   4.6870   28.480   8.1654  110.678   4.6041 -82.19839 9.374040 
1 1 1   -8   -1   19 o   11.547   2.8086   9.0562   3.8340   14.039   4.1053 -4.982553 5.617147 
1 1 1   -8   -1   20 o   67.213   2.1323   67.602   3.0931   66.824   2.9360 0.7783508 4.264615 
1 1 1   -8   -1   21 o  167.200   5.3263  162.790   7.6692  171.611   7.3933 -8.820694 10.65254 
1 1 1   -8   -1   22 o   78.799   3.3571   69.420   5.5496   88.177   3.7791 -18.75734 6.714146 
1 1 1   -8   -1   23 o   29.124   2.8892   12.811   5.0636   45.437   2.7840 -32.62593 5.778485 
1 1 1   -8   -1   24 o   15.060   3.5320   12.917   4.9141   17.203   5.0746 -4.285371 7.063946 
1 1 1   -8   -1   25 o   43.147   2.2319   44.703   3.0886   41.591   3.2229 3.112309 4.463894 
1 1 1   -8   -1   26 o   24.628   3.0818   20.381   4.7340   28.876   3.9472 -8.494671 6.163695 
1 1 1   -8   -1   27 o   30.744   2.6157   28.841   3.5528   32.648   3.8400 -3.806908 5.231443 
1 1 1   -8   -1   28 o   44.550   2.6636   37.345   3.8354   51.755   3.6970 -14.41013 5.327111 
1 1 1   -8   -1   29 o   16.318   3.8685   15.273   5.3537   17.363   5.5857 -2.089211 7.737064 
1 1 1   -8   -1   30 o   15.843   4.0487   14.947   5.6198   16.738   5.8299 -1.790507 8.097481 
1 1 1   -8   -1   31 o   28.232   3.7151   17.719   6.1793   38.744   4.1260 -21.02496 7.430132 
1 1 1   -8    0    1 o  305.091   8.8116  311.127   12.532  299.055   12.390 12.07224 17.62319 
1 1 1   -8    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0    3 o  165.532   4.3593  164.880   6.3817  166.185   5.9404 -1.305450 8.718599 
1 1 1   -8    0    4 o  133.252   3.8177  130.137   5.3009  136.366   5.4954 -6.228851 7.635376 
1 1 1   -8    0    5 o  139.044   3.8638  140.137   5.3334  137.950   5.5919 2.186798 7.727516 
1 1 1   -8    0    6 o  221.533   6.0744  221.556   8.2769  221.510   8.8930 0.4542542E-01 12.14874 
1 1 1   -8    0    7 o  323.086   11.913  323.086   11.913  ?   ?       ?      ? 
1 1 1   -8    0    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    0   10 o   53.032   1.5946   54.265   1.7916   51.799   2.6385 2.465187 3.189250 
1 1 1   -8    0   11 o  150.269   4.0335  150.269   4.0335  ?   ?       ?      ? 
1 1 1   -8    0   12 o  162.914   6.4799  ?   ?   162.914   6.4799      ?      ? 
1 1 1   -8    0   13 o  148.056   7.4785  ?   ?   148.056   7.4785      ?      ? 
1 1 1   -8    0   14 o  179.343   7.3437  ?   ?   179.343   7.3437      ?      ? 
1 1 1   -8    0   15 o  126.909   4.1026  153.576   5.1665  100.243   6.3744 53.33258 8.205187 
1 1 1   -8    0   16 o  106.902   3.6471  101.992   5.2910  111.812   5.0209 -9.820679 7.294136 
1 1 1   -8    0   17 o   55.292   2.5015   34.252   4.2945   76.332   2.5668 -42.07975 5.003085 
1 1 1   -8    0   18 o   80.157   5.1246   23.747   9.1357  136.567   4.6459 -112.8201 10.24915 
1 1 1   -8    0   19 o   90.150   2.6727   89.763   3.9385   90.536   3.6141 -0.7726669 5.345382 
1 1 1   -8    0   20 o   53.595   3.6765   17.430   6.7129   89.760   3.0006 -72.33022 7.352969 
1 1 1   -8    0   21 o   88.057   3.6615   64.456   5.5511  111.658   4.7762 -47.20271 7.323028 
1 1 1   -8    0   22 o   22.292   2.8932   19.437   4.7612   25.146   3.2884 -5.708788 5.786390 
1 1 1   -8    0   23 o   38.852   3.2163   16.632   5.6677   61.072   3.0425 -44.43993 6.432653 
1 1 1   -8    0   24 o   11.834   3.2997   11.600   4.6981   12.067   4.6346 -0.4668522 6.599356 
1 1 1   -8    0   25 o   12.779   3.4899   11.433   4.9138   14.125   4.9572 -2.692577 6.979897 
1 1 1   -8    0   26 o   15.072   3.7159   13.860   5.2723   16.284   5.2377 -2.424303 7.431761 
1 1 1   -8    0   27 o   22.986   3.4299   22.521   4.9605   23.450   4.7381 -0.9295197 6.859778 
1 1 1   -8    0   28 o   29.589   3.2776   24.006   5.3987   35.172   3.7183 -11.16540 6.555289 
1 1 1   -8    0   29 o   22.950   3.1648   10.711   4.9399   35.188   3.9574 -24.47718 6.329570 
1 1 1   -8    0   30 o   24.512   4.2526   26.400   6.6388   22.624   5.3164 3.776300 8.505191 
1 1 1   -8    0   31 o   18.753   4.2230   15.422   5.9212   22.085   6.0229 -6.663251 8.446070 
1 1 1   -8    0   32 o   40.640   3.2342   40.836   4.3471   40.444   4.7898 0.3915062 6.468322 
1 1 1   -8    1    1 o   81.633   2.5065   79.277   3.7312   83.988   3.3478 -4.710800 5.012950 
1 1 1   -8    1    2 o  201.970   5.3595  202.362   6.9561  201.577   8.1553 0.7848053 10.71892 
1 1 1   -8    1    3 o  140.903   4.0940  140.401   5.7976  141.404   5.7820 -1.003342 8.188028 
1 1 1   -8    1    4 o  197.256   5.5978  197.327   7.9847  197.185   7.8477 0.1412964 11.19564 
1 1 1   -8    1    5 o  311.419   11.587  311.419   11.587  ?   ?       ?      ? 
1 1 1   -8    1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    1    9 o  144.208   5.7886  144.208   5.7886  ?   ?       ?      ? 
1 1 1   -8    1   10 f  232.814   7.0185  224.270   10.214  241.357   9.6287 -17.08638 14.03697 
1 1 1   -8    1   11 o  120.473   3.1787  121.330   3.8265  119.617   5.0769 1.712914 6.357440 
1 1 1   -8    1   12 o  276.657   8.4243  280.404   11.746  272.909   12.079 7.494720 16.84864 
1 1 1   -8    1   13 o   72.934   3.1290  ?   ?    72.934   3.1290      ?      ? 
1 1 1   -8    1   14 o   35.162   1.6818   35.173   2.2456   35.150   2.5043 0.2302551E-01 3.363627 
1 1 1   -8    1   15 o  186.284   6.2524  213.242   8.5239  159.326   9.1494 53.91566 12.50471 
1 1 1   -8    1   16 o   35.252   1.6724   33.091   2.3803   37.413   2.3498 -4.322201 3.344790 
1 1 1   -8    1   17 f  180.248   5.8709  153.217   8.7028  207.279   7.8824 -54.06177 11.74185 
1 1 1   -8    1   18 o   97.745   3.2693   97.086   4.5817   98.405   4.6650 -1.319374 6.538619 
1 1 1   -8    1   19 o   32.841   2.6884   16.952   4.8456   48.730   2.3302 -31.77771 5.376732 
1 1 1   -8    1   20 o   68.895   2.2673   68.939   3.3236   68.851   3.0850 0.8857727E-01 4.534698 
1 1 1   -8    1   21 o  105.055   4.4839  105.055   4.4839  ?   ?       ?      ? 
1 1 1   -8    1   22 o  128.665   4.7921  137.195   6.9616  120.136   6.5873 17.05952 9.584181 
1 1 1   -8    1   23 o   23.059   2.8097   11.600   4.7871   34.518   2.9430 -22.91857 5.619411 
1 1 1   -8    1   24 o   29.018   2.8904   21.213   4.7535   36.822   3.2897 -15.60910 5.780822 
1 1 1   -8    1   25 o   77.208   5.5253   77.208   5.5253  ?   ?       ?      ? 
1 1 1   -8    1   26 o   47.901   3.8855   22.467   6.8273   73.336   3.7118 -50.86938 7.771053 
1 1 1   -8    1   27 o   31.446   2.7944   29.052   4.0902   33.840   3.8086 -4.788408 5.588851 
1 1 1   -8    1   28 o   17.942   3.8400   14.411   5.5691   21.473   5.2885 -7.061845 7.680097 
1 1 1   -8    1   29 o   15.188   4.0174   13.393   5.8444   16.983   5.5136 -3.590384 8.034721 
1 1 1   -8    1   30 o   41.509   3.1737   40.497   4.8722   42.521   4.0684 -2.024403 6.347473 
1 1 1   -8    1   31 o   24.254   4.1236   18.190   6.6929   30.317   4.8188 -12.12729 8.247201 
1 1 1   -8    1   32 f   20.669   4.2041   13.723   6.1602   27.615   5.7228 -13.89183 8.408262 
1 1 1   -8    2    1 f  231.947   8.7413  ?   ?   231.947   8.7413      ?      ? 
1 1 1   -8    2    2 o  248.732   7.2492  248.375   10.257  249.089   10.246 -0.7134857 14.49843 
1 1 1   -8    2    3 o  168.250   4.7488  167.668   7.0229  168.832   6.3941 -1.164291 9.497664 
1 1 1   -8    2    4 o  232.084   6.6146  231.766   9.5612  232.401   9.1429 -0.6344452 13.22912 
1 1 1   -8    2    5 o  245.085   6.9127  245.162   10.233  245.008   9.2969 0.1539612 13.82545 
1 1 1   -8    2    6 o  386.822   14.224  386.822   14.224  ?   ?       ?      ? 
1 1 1   -8    2    7 o  143.057   3.4722  140.953   3.9053  145.161   5.7421 -4.207687 6.944309 
1 1 1   -8    2    8 o  219.236   9.0030  219.236   9.0030  ?   ?       ?      ? 
1 1 1   -8    2    9 o  166.395   4.6158  166.395   4.6158  ?   ?       ?      ? 
1 1 1   -8    2   10 o   74.389   1.9736   76.744   2.3437   72.033   3.1761 4.710709 3.947267 
1 1 1   -8    2   11 o   54.151   1.4995   52.372   1.7586   55.929   2.4294 -3.556988 2.999097 
1 1 1   -8    2   12 o   58.783   1.7532   59.103   1.9880   58.463   2.8883 0.6399956 3.506397 
1 1 1   -8    2   13 o  119.765   3.2209  118.297   4.0453  121.232   5.0131 -2.934982 6.441741 
1 1 1   -8    2   14 o  137.532   6.6072  ?   ?   137.532   6.6072      ?      ? 
1 1 1   -8    2   15 o   43.787   2.0857   37.708   2.8391   49.865   3.0561 -12.15772 4.171373 
1 1 1   -8    2   16 o   87.501   2.8932   81.235   4.5645   93.767   3.5565 -12.53146 5.786478 
1 1 1   -8    2   17 o   35.271   2.7238   12.610   4.8231   57.932   2.5328 -45.32132 5.447651 
1 1 1   -8    2   18 o   64.892   4.5288   20.252   8.0077  109.531   4.2326 -89.27917 9.057517 
1 1 1   -8    2   19 o   94.988   6.2689   39.606   11.210  150.369   5.6153 -110.7631 12.53776 
1 1 1   -8    2   20 o   90.756   2.9691   91.318   4.2733   90.193   4.1232 1.124924 5.938167 
1 1 1   -8    2   21 o   55.953   2.5855   40.118   4.1353   71.788   3.1045 -31.66993 5.170947 
1 1 1   -8    2   22 o   50.625   3.5961   16.514   6.5639   84.736   2.9398 -68.22169 7.192148 
1 1 1   -8    2   23 o   12.516   3.2092   14.475   4.7915   10.557   4.2705 3.918097 6.418353 
1 1 1   -8    2   24 o   13.318   3.3241   12.227   4.8196   14.408   4.5792 -2.181044 6.648174 
1 1 1   -8    2   25 o   44.542   3.5918   17.123   6.3432   71.961   3.3718 -54.83801 7.183697 
1 1 1   -8    2   26 o   79.145   3.0749   75.131   4.1630   83.159   4.5265 -8.027733 6.149799 
1 1 1   -8    2   27 o   22.568   3.5054   24.485   5.0675   20.651   4.8449 3.834040 7.010849 
1 1 1   -8    2   28 o   22.343   3.1968   11.598   5.0701   33.089   3.8950 -21.49134 6.393504 
1 1 1   -8    2   29 o   31.489   2.9725   34.411   4.5330   28.567   3.8465 5.843855 5.945038 
1 1 1   -8    2   30 o   33.484   3.8108   23.668   6.5330   43.300   3.9254 -19.63196 7.621624 
1 1 1   -8    2   31 o   12.726   3.8811   13.005   5.7637   12.446   5.1992 0.5594034 7.762223 
1 1 1   -8    2   32 o   35.732   3.8754   31.440   6.6085   40.024   4.0501 -8.583973 7.750855 
1 1 1   -8    3    1 o   72.415   2.0327   70.316   3.0521   74.514   2.6856 -4.197441 4.065403 
1 1 1   -8    3    2 o  121.421   3.2973  119.440   4.9370  123.402   4.3719 -3.961845 6.594521 
1 1 1   -8    3    3 o  208.842   6.1310  208.047   8.6613  209.637   8.6797 -1.590286 12.26190 
1 1 1   -8    3    4 o  269.031   7.8872  270.669   11.106  267.393   11.202 3.275818 15.77445 
1 1 1   -8    3    5 o  216.606   6.1339  215.906   8.8686  217.306   8.4764 -1.399551 12.26790 
1 1 1   -8    3    6 o  186.908   4.2953  189.503   5.0926  184.312   6.9183 5.190231 8.590568 
1 1 1   -8    3    7 o  240.681   6.7479  241.422   9.9305  239.941   9.1391 1.481827 13.49589 
1 1 1   -8    3    8 o  244.672   7.0020  243.883   10.199  245.461   9.5969 -1.578079 14.00401 
1 1 1   -8    3    9 o  136.187   3.7798  136.187   3.7798  ?   ?       ?      ? 
1 1 1   -8    3   10 o  131.936   4.3627  131.936   4.3627  ?   ?       ?      ? 
1 1 1   -8    3   11 o  198.183   9.0717  198.183   9.0717  ?   ?       ?      ? 
1 1 1   -8    3   12 o  134.128   3.4790  132.981   4.4670  135.276   5.3347 -2.294662 6.957949 
1 1 1   -8    3   13 f  346.217   17.586  346.217   17.586  ?   ?       ?      ? 
1 1 1   -8    3   14 o   18.793   1.5086   17.904   2.0633   19.682   2.2015 -1.777885 3.017284 
1 1 1   -8    3   15 o   93.651   2.2284   94.352   2.7445   92.950   3.5115 1.401894 4.456754 
1 1 1   -8    3   16 o   81.734   2.4444   81.354   3.4875   82.114   3.4259 -0.7597427 4.888702 
1 1 1   -8    3   17 o   39.048   2.6238   21.502   4.5839   56.594   2.5546 -35.09261 5.247650 
1 1 1   -8    3   18 o   98.797   2.9219   97.912   4.4243   99.681   3.8177 -1.769676 5.843781 
1 1 1   -8    3   19 o   76.588   2.7220   84.443   4.2718   68.733   3.3748 15.70995 5.444050 
1 1 1   -8    3   20 o   59.654   4.2100   19.487   7.5276   99.820   3.7727 -80.33266 8.420077 
1 1 1   -8    3   21 o   90.787   3.3106   89.745   4.8521   91.830   4.5052 -2.084671 6.621201 
1 1 1   -8    3   22 o   30.985   2.7756   12.558   4.8540   49.411   2.6934 -36.85250 5.551174 
1 1 1   -8    3   23 o   55.618   2.2885   56.115   3.3076   55.121   3.1635 0.9935608 4.576910 
1 1 1   -8    3   24 o   66.634   2.3331   78.094   3.4363   55.175   3.1569 22.91972 4.666272 
1 1 1   -8    3   25 o   38.629   2.2683   39.704   3.3476   37.554   3.0617 2.149551 4.536572 
1 1 1   -8    3   26 o   25.112   2.9637   25.317   4.5750   24.908   3.7689 0.4092007 5.927493 
1 1 1   -8    3   27 o   62.858   2.8419   63.945   4.1735   61.772   3.8584 2.173267 5.683763 
1 1 1   -8    3   28 o   27.802   3.5211   17.825   6.2230   37.779   3.2966 -19.95402 7.042264 
1 1 1   -8    3   29 o   63.242   3.0426   56.738   4.5788   69.745   4.0081 -13.00640 6.085275 
1 1 1   -8    3   30 f   51.463   3.1117   50.788   4.6805   52.137   4.1015 -1.349091 6.223334 
1 1 1   -8    3   31 o   31.245   3.8585   19.925   6.6154   42.566   3.9734 -22.64167 7.716972 
1 1 1   -8    3   32 o   16.563   4.2681   14.875   6.2551   18.250   5.8086 -3.375868 8.536204 
1 1 1   -8    4    1 o  244.873   8.5306  246.646   11.866  243.101   12.258 3.544907 17.06110 
1 1 1   -8    4    2 o  365.733   10.090  363.092   14.995  368.375   13.505 -5.283508 20.18009 
1 1 1   -8    4    3 o  195.352   5.5318  195.959   7.7766  194.744   7.8693 1.214233 11.06352 
1 1 1   -8    4    4 o   84.029   2.4976   81.073   3.7309   86.985   3.3215 -5.912727 4.995205 
1 1 1   -8    4    5 o  225.286   6.6133  224.185   9.4792  226.388   9.2243 -2.202606 13.22659 
1 1 1   -8    4    6 o  145.486   3.6028  143.997   3.9551  146.976   6.0230 -2.979492 7.205533 
1 1 1   -8    4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -8    4    8 o  200.439   4.5696  202.856   5.3131  198.023   7.4361 4.832870 9.139196 
1 1 1   -8    4    9 o  305.663   9.3917  305.663   9.3917  ?   ?       ?      ? 
1 1 1   -8    4   10 o  292.151   7.8671  292.151   7.8671  ?   ?       ?      ? 
1 1 1   -8    4   11 o  238.221   6.2555  233.510   7.5749  242.932   9.9572 -9.422272 12.51103 
1 1 1   -8    4   12 o   75.036   1.9423   77.103   2.2272   72.969   3.1828 4.133858 3.884688 
1 1 1   -8    4   13 o  217.357   5.3955  218.623   6.9232  216.092   8.2774 2.531479 10.79099 
1 1 1   -8    4   14 o   41.048   1.6502   41.806   2.1846   40.290   2.4738 1.516407 3.300366 
1 1 1   -8    4   15 o  123.818   3.2098  126.442   3.8978  121.194   5.1008 5.248070 6.419574 
1 1 1   -8    4   16 o   95.972   2.4473   96.981   3.0823   94.963   3.8021 2.017632 4.894567 
1 1 1   -8    4   17 o   92.479   3.0046   93.609   4.5905   91.350   3.8779 2.259842 6.009197 
1 1 1   -8    4   18 o   94.965   3.8878   74.727   5.3648  115.204   5.6285 -40.47642 7.775672 
1 1 1   -8    4   19 o   33.135   2.7438   12.770   4.8922   53.499   2.4860 -40.72920 5.487613 
1 1 1   -8    4   20 o   57.921   4.1610   20.087   7.5423   95.756   3.5172 -75.66978 8.322068 
1 1 1   -8    4   21 o  155.812   6.5029  105.170   10.763  206.454   7.3016 -101.2839 13.00578 
1 1 1   -8    4   22 o   65.458   2.6430   65.839   3.6645   65.078   3.8097 0.7614136 5.286073 
1 1 1   -8    4   23 o   37.807   3.2205   17.541   5.8858   58.074   2.6160 -40.53232 6.441021 
1 1 1   -8    4   24 o   29.265   2.7068   10.781   4.6787   47.749   2.7234 -36.96791 5.413650 
1 1 1   -8    4   25 o   37.948   2.2318   38.690   3.2462   37.205   3.0637 1.484856 4.463594 
1 1 1   -8    4   26 o   43.763   2.3616   41.866   3.6752   45.660   2.9667 -3.793377 4.723236 
1 1 1   -8    4   27 o   42.195   2.5349   41.114   3.7513   43.276   3.4104 -2.161167 5.069796 
1 1 1   -8    4   28 f   22.183   4.1133   23.052   6.7478   21.315   4.7057 1.736637 8.226616 
1 1 1   -8    4   29 o   30.944   3.4280   15.007   6.0941   46.880   3.1410 -31.87303 6.855914 
1 1 1   -8    4   30 o   15.290   3.9278   14.362   5.7431   16.217   5.3598 -1.854856 7.855654 
1 1 1   -8    4   31 o   34.589   3.2106   37.767   4.5817   31.411   4.4989 6.355387 6.421198 
1 1 1   -8    4   32 o   15.541   4.0319   12.417   5.5408   18.664   5.8588 -6.246830 8.063895 
1 1 1   -8    5    1 o  152.369   5.8946  152.369   5.8946  ?   ?       ?      ? 
1 1 1   -8    5    2 o  260.138   7.6863  258.043   10.933  262.232   10.806 -4.188324 15.37255 
1 1 1   -8    5    3 o  179.205   4.8545  178.729   7.1897  179.682   6.5248 -0.9526215 9.709013 
1 1 1   -8    5    4 o  331.938   9.1947  332.428   12.045  331.448   13.896 0.9795532 18.38949 
1 1 1   -8    5    5 o   72.916   2.1653   72.378   3.0667   73.455   3.0578 -1.077469 4.330655 
1 1 1   -8    5    6 o   87.845   2.2023   86.262   2.6757   89.429   3.4988 -3.166924 4.404656 
1 1 1   -8    5    7 o  123.947   3.0188  118.305   3.5459  129.589   4.8867 -11.28352 6.037629 
1 1 1   -8    5    8 o  131.655   3.2549  132.975   3.5301  130.335   5.4695 2.639816 6.509780 
1 1 1   -8    5    9 o  365.105   11.942  356.685   18.733  373.526   14.815 -16.84076 23.88313 
1 1 1   -8    5   10 o   87.938   2.6097   87.938   2.6097  ?   ?       ?      ? 
1 1 1   -8    5   11 o   21.116   2.1382   21.116   2.1382  ?   ?       ?      ? 
1 1 1   -8    5   12 o  224.503   6.7998  218.659   9.3906  230.346   9.8369 -11.68726 13.59955 
1 1 1   -8    5   13 o  124.421   3.2961  127.566   3.9802  121.276   5.2550 6.290276 6.592198 
1 1 1   -8    5   14 o  191.173   4.7595  197.328   5.6403  185.018   7.6681 12.30986 9.519070 
1 1 1   -8    5   15 o   74.041   2.4437   78.641   2.5400   69.441   4.1756 9.199249 4.887453 
1 1 1   -8    5   16 o  113.149   2.9256  116.188   3.4610  110.110   4.7179 6.077423 5.851192 
1 1 1   -8    5   17 o  127.499   3.1099  130.300   3.9219  124.697   4.8274 5.602913 6.219703 
1 1 1   -8    5   18 f  164.667   5.1427  166.177   8.6406  163.157   5.5795 3.019333 10.28545 
1 1 1   -8    5   19 o   91.310   3.4391   96.553   5.0724   86.066   4.6453 10.48688 6.878111 
1 1 1   -8    5   20 o  194.203   5.9462  194.395   7.7026  194.012   9.0609 0.3833466 11.89241 
1 1 1   -8    5   21 o   86.686   3.1488   87.134   4.6473   86.238   4.2501 0.8957062 6.297639 
1 1 1   -8    5   22 o   68.780   4.8068   28.678   8.8984  108.882   3.6387 -80.20411 9.613641 
1 1 1   -8    5   23 o  107.111   4.2105   97.059   6.7897  117.163   4.9813 -20.10423 8.421018 
1 1 1   -8    5   24 o   23.379   2.4453   8.8096   4.0693   37.948   2.7126 -29.13845 4.890571 
1 1 1   -8    5   25 o   59.273   2.7793   58.669   4.3109   59.877   3.5093 -1.207954 5.558676 
1 1 1   -8    5   26 o   16.713   3.5870   19.718   5.4600   13.708   4.6536 6.010447 7.174055 
1 1 1   -8    5   27 o   28.295   2.8122   28.822   4.2968   27.768   3.6292 1.054115 5.624346 
1 1 1   -8    5   28 o   48.279   2.5646   49.062   3.9804   47.496   3.2350 1.565823 5.129236 
1 1 1   -8    5   29 o   25.137   3.3398   24.781   5.2371   25.493   4.1462 -0.7120876 6.679694 
1 1 1   -8    5   30 o   19.582   4.9129   22.498   8.1898   16.666   5.4289 5.831770 9.825812 
1 1 1   -8    5   31 o   21.006   3.4564   11.988   5.4441   30.025   4.2602 -18.03730 6.912892 
1 1 1   -8    5   32 f   17.331   4.2715   16.095   6.4491   18.568   5.6028 -2.473782 8.543017 
1 1 1   -8    6    1 o  332.929   11.020  329.924   15.814  335.933   15.351 -6.009247 22.03959 
1 1 1   -8    6    2 o  182.121   5.1881  178.463   7.5605  185.779   7.1067 -7.316620 10.37626 
1 1 1   -8    6    3 o  283.298   7.8580  279.338   11.500  287.259   10.712 -7.921417 15.71601 
1 1 1   -8    6    4 o  220.416   6.2479  217.416   8.6319  223.415   9.0353 -5.999329 12.49585 
1 1 1   -8    6    5 o  224.950   6.5080  223.517   9.0864  226.383   9.3197 -2.865891 13.01609 
1 1 1   -8    6    6 o   76.123   2.0420   73.727   2.5369   78.520   3.2004 -4.792740 4.083953 
1 1 1   -8    6    7 o  321.220   8.9658  320.281   12.627  322.159   12.732 -1.877625 17.93150 
1 1 1   -8    6    8 o   85.834   2.0203   87.539   2.3887   84.130   3.2591 3.409256 4.040697 
1 1 1   -8    6    9 o   87.876   2.0825   88.824   2.6290   86.927   3.2305 1.896667 4.165029 
1 1 1   -8    6   10 o  123.972   3.6150  123.972   3.6150  ?   ?       ?      ? 
1 1 1   -8    6   11 o  107.946   3.1451  107.946   3.1451  ?   ?       ?      ? 
1 1 1   -8    6   12 o  209.038   6.4513  209.038   6.4513  ?   ?       ?      ? 
1 1 1   -8    6   13 o   96.016   2.5726   88.996   3.5697  103.036   3.7054 -14.04063 5.145211 
1 1 1   -8    6   14 f  125.310   3.3732  127.616   4.0351  123.005   5.4067 4.610825 6.746475 
1 1 1   -8    6   15 o   56.723   1.5838   57.029   1.8758   56.417   2.5526 0.6127243 3.167667 
1 1 1   -8    6   16 o   35.108   1.4258   34.812   1.7968   35.405   2.2143 -0.5926018 2.851596 
1 1 1   -8    6   17 o   90.699   2.5544   96.182   3.9777   85.215   3.2060 10.96708 5.108893 
1 1 1   -8    6   18 o   20.496   1.9426   22.213   2.4783   18.779   2.9922 3.434156 3.885268 
1 1 1   -8    6   19 o   25.206   2.1763   17.965   3.4754   32.447   2.6206 -14.48183 4.352646 
1 1 1   -8    6   20 o   56.877   1.9689   57.186   3.0345   56.568   2.5095 0.6179085 3.937712 
1 1 1   -8    6   21 o   32.309   4.2209   32.309   4.2209  ?   ?       ?      ? 
1 1 1   -8    6   22 f   65.485   4.2131   33.424   7.5478   97.546   3.7458 -64.12260 8.426191 
1 1 1   -8    6   23 f   89.090   2.9341   86.828   4.6345   91.352   3.5998 -4.524300 5.868277 
1 1 1   -8    6   24 o   23.563   2.7604   11.830   4.8056   35.296   2.7176 -23.46630 5.520840 
1 1 1   -8    6   25 o   48.416   2.5274   48.893   3.6764   47.938   3.4692 0.9551735 5.054821 
1 1 1   -8    6   26 o   29.253   3.1273   22.792   5.6143   35.713   2.7570 -12.92074 6.254690 
1 1 1   -8    6   27 o   21.559   3.1800   13.677   5.4737   29.441   3.2384 -15.76335 6.359924 
1 1 1   -8    6   28 o   26.806   3.3635   13.451   5.6958   40.161   3.5790 -26.71012 6.726978 
1 1 1   -8    6   29 o   24.944   3.5487   15.459   5.9993   34.429   3.7925 -18.96943 7.097464 
1 1 1   -8    6   30 o   21.879   3.1962   11.590   5.2809   32.167   3.6019 -20.57737 6.392327 
1 1 1   -8    6   31 o   19.383   3.9717   15.105   6.2349   23.661   4.9217 -8.555676 7.943368 
1 1 1   -8    6   32 o   18.723   4.2210   16.921   6.4809   20.526   5.4096 -3.604929 8.441974 
1 1 1   -8    7    1 o   71.153   2.2760   70.604   2.9545   71.702   3.4628 -1.098289 4.551905 
1 1 1   -8    7    2 o  267.214   8.2131  274.026   12.881  260.401   10.194 13.62485 16.42629 
1 1 1   -8    7    3 o  224.902   6.7773  217.787   9.0148  232.018   10.122 -14.23111 13.55464 
1 1 1   -8    7    4 o   72.433   2.4036   72.436   3.2717   72.429   3.5221 0.6988525E-02 4.807263 
1 1 1   -8    7    5 o   41.885   2.0306   40.433   2.9909   43.337   2.7474 -2.904045 4.061244 
1 1 1   -8    7    6 o   53.797   1.6079   50.611   1.7356   56.983   2.7074 -6.372295 3.215887 
1 1 1   -8    7    7 o  176.862   4.4414  173.779   5.1403  179.945   7.2443 -6.165604 8.882718 
1 1 1   -8    7    8 o  165.422   4.1425  161.304   4.7343  169.540   6.7992 -8.235611 8.285062 
1 1 1   -8    7    9 o   84.317   2.0888   85.198   2.3679   83.436   3.4418 1.761780 4.177638 
1 1 1   -8    7   10 o   65.341   1.7250   65.733   1.9553   64.949   2.8423 0.7837067 3.449944 
1 1 1   -8    7   11 o  111.802   3.5717  111.802   3.5717  ?   ?       ?      ? 
1 1 1   -8    7   12 o  114.898   3.5221  114.898   3.5221  ?   ?       ?      ? 
1 1 1   -8    7   13 o  119.372   3.8045  119.372   3.8045  ?   ?       ?      ? 
1 1 1   -8    7   14 o  143.708   3.7299  138.956   5.0797  148.461   5.4630 -9.504501 7.459705 
1 1 1   -8    7   15 o  167.507   4.1590  162.883   5.5326  172.130   6.2113 -9.247009 8.318052 
1 1 1   -8    7   16 o  189.967   4.4276  188.542   5.5821  191.391   6.8743 -2.848633 8.855244 
1 1 1   -8    7   17 o  103.945   2.6744  102.045   3.0006  105.844   4.4278 -3.799522 5.348714 
1 1 1   -8    7   18 o   12.774   2.7396   13.128   3.7099   12.420   4.0321 0.7081318 5.479177 
1 1 1   -8    7   19 o   64.259   2.0228   67.709   3.1179   60.809   2.5779 6.900414 4.045652 
1 1 1   -8    7   20 o  113.237   2.9920  111.920   4.2091  114.554   4.2534 -2.633331 5.983979 
1 1 1   -8    7   21 o  100.554   3.0032  104.268   3.8659   96.840   4.5969 7.428223 6.006392 
1 1 1   -8    7   22 o   50.983   2.0275   52.211   2.9519   49.755   2.7802 2.455776 4.054990 
1 1 1   -8    7   23 o   53.286   2.5511   38.331   4.3611   68.241   2.6481 -29.91048 5.102139 
1 1 1   -8    7   24 o   66.623   2.4884   68.134   3.3754   65.111   3.6573 3.023003 4.976848 
1 1 1   -8    7   25 o   34.629   3.3093   17.469   5.8535   51.789   3.0889 -34.32017 6.618515 
1 1 1   -8    7   26 o   27.400   3.1816   14.822   5.6261   39.979   2.9728 -25.15701 6.363200 
1 1 1   -8    7   27 o   15.533   3.7258   14.984   5.6264   16.082   4.8857 -1.098187 7.451592 
1 1 1   -8    7   28 o   65.120   3.2498   60.993   5.3851   69.247   3.6395 -8.254700 6.499631 
1 1 1   -8    7   29 o   13.240   3.8075   13.226   5.6789   13.255   5.0733 -0.2904320E-01 7.615016 
1 1 1   -8    7   30 o   15.359   3.8686   12.759   5.5926   17.960   5.3466 -5.200888 7.737175 
1 1 1   -8    7   31 o   20.092   4.0601   20.759   6.2814   19.426   5.1460 1.333202 8.120179 
1 1 1   -8    7   32 o   16.903   4.2558   19.287   6.6197   14.519   5.3502 4.768183 8.511506 
1 1 1   -8    8    1 o  201.788   6.2871  200.687   9.8440  202.889   7.8236 -2.202057 12.57429 
1 1 1   -8    8    2 o   66.006   2.4591   66.662   3.5521   65.350   3.4018 1.311844 4.918268 
1 1 1   -8    8    3 o  220.577   7.3513  218.547   11.180  222.608   9.5485 -4.060944 14.70250 
1 1 1   -8    8    4 o  141.340   3.9891  138.142   5.8119  144.538   5.4657 -6.396149 7.978254 
1 1 1   -8    8    5 o  286.518   9.4424  276.704   12.902  296.331   13.790 -19.62711 18.88476 
1 1 1   -8    8    6 o  202.817   6.2279  190.660   9.1510  214.974   8.4501 -24.31474 12.45570 
1 1 1   -8    8    7 o  138.610   3.9014  137.331   4.1791  139.889   6.5893 -2.557953 7.802850 
1 1 1   -8    8    8 o  183.023   5.2886  180.126   5.7569  185.921   8.8733 -5.795364 10.57719 
1 1 1   -8    8    9 o  244.278   6.5085  228.432   7.9070  260.125   10.340 -31.69264 13.01698 
1 1 1   -8    8   10 f  247.077   7.0412  228.211   8.3870  265.942   11.312 -37.73111 14.08238 
1 1 1   -8    8   11 o  123.888   3.4965  123.888   3.4965  ?   ?       ?      ? 
1 1 1   -8    8   12 o   11.880   3.4893   11.880   3.4893  ?   ?       ?      ? 
1 1 1   -8    8   13 o  106.866   3.2571  106.866   3.2571  ?   ?       ?      ? 
1 1 1   -8    8   14 o  147.719   4.9560  148.906   8.1329  146.533   5.6659 2.372101 9.911926 
1 1 1   -8    8   15 o   83.762   2.1564   83.849   2.6837   83.674   3.3761 0.1753311 4.312809 
1 1 1   -8    8   16 o  112.957   2.8510  118.087   3.4020  107.828   4.5761 10.25816 5.702082 
1 1 1   -8    8   17 o  164.506   4.8030  164.303   7.9045  164.709   5.4583 -0.4060364 9.605937 
1 1 1   -8    8   18 o   40.307   1.4887   38.490   1.9849   42.125   2.2192 -3.635773 2.977379 
1 1 1   -8    8   19 o  138.255   3.7500  145.107   3.9880  131.402   6.3518 13.70474 7.499945 
1 1 1   -8    8   20 o   56.931   1.8012   55.774   2.2562   58.087   2.8083 -2.312145 3.602308 
1 1 1   -8    8   21 o   67.663   2.0094   64.361   2.5915   70.964   3.0717 -6.603447 4.018829 
1 1 1   -8    8   22 o  110.565   3.0515  113.931   3.4214  107.199   5.0537 6.731483 6.102960 
1 1 1   -8    8   23 o   64.274   2.1783   65.973   2.3456   62.576   3.6713 3.397205 4.356618 
1 1 1   -8    8   24 o   91.235   3.1221   89.821   4.6556   92.649   4.1613 -2.827911 6.244257 
1 1 1   -8    8   25 o   50.808   1.9684   52.609   2.2482   49.008   3.2317 3.601471 3.936782 
1 1 1   -8    8   26 o   24.192   2.9222   11.274   5.0490   37.111   2.9437 -25.83624 5.844465 
1 1 1   -8    8   27 o   9.2779   3.0513   9.9426   4.6553   8.6131   3.9458 1.329482 6.102533 
1 1 1   -8    8   28 o   24.019   3.8513   25.400   5.9863   22.638   4.8472 2.761744 7.702640 
1 1 1   -8    8   29 o   42.558   2.9500   40.344   4.7866   44.772   3.4495 -4.428444 5.900057 
1 1 1   -8    8   30 o   30.129   3.8839   26.377   6.7732   33.881   3.8028 -7.503756 7.767746 
1 1 1   -8    8   31 o   11.715   3.6641   12.178   5.5402   11.253   4.7966 0.9250336 7.328136 
1 1 1   -8    8   32 o   13.547   3.6860   10.414   4.9879   16.680   5.4284 -6.265892 7.372013 
1 1 1   -8    9    1 o   72.990   2.4061   71.990   3.5357   73.989   3.2644 -1.999084 4.812249 
1 1 1   -8    9    2 o  182.123   5.6821  182.395   7.5269  181.851   8.5141 0.5434113 11.36420 
1 1 1   -8    9    3 o   88.671   2.9608   88.696   4.4892   88.646   3.8617 0.4971313E-01 5.921655 
1 1 1   -8    9    4 o  294.295   9.3623  287.329   12.060  301.262   14.324 -13.93295 18.72469 
1 1 1   -8    9    5 o  131.053   4.2042  132.256   6.4350  129.851   5.4123 2.404510 8.408483 
1 1 1   -8    9    6 o   50.789   2.0099   50.978   2.9306   50.601   2.7513 0.3766556 4.019712 
1 1 1   -8    9    7 o   81.363   2.0528   81.077   2.4151   81.650   3.3201 -0.5726852 4.105548 
1 1 1   -8    9    8 o   65.304   1.9535   64.180   2.0850   66.429   3.3041 -2.249153 3.906908 
1 1 1   -8    9    9 o   38.397   1.4909   37.326   1.5117   39.467   2.5702 -2.141052 2.981850 
1 1 1   -8    9   10 o  168.020   4.8608  163.413   5.0023  172.628   8.3360 -9.215164 9.721665 
1 1 1   -8    9   11 o  205.011   5.0631  212.664   5.8660  197.359   8.2540 15.30521 10.12613 
1 1 1   -8    9   12 o   79.289   2.2165   79.289   2.2165  ?   ?       ?      ? 
1 1 1   -8    9   13 o  147.506   5.7276  147.506   5.7276  ?   ?       ?      ? 
1 1 1   -8    9   14 o   47.931   1.9813   47.931   1.9813  ?   ?       ?      ? 
1 1 1   -8    9   15 o   54.984   1.5812   55.082   2.0351   54.887   2.4205 0.1956024 3.162334 
1 1 1   -8    9   16 o   55.693   1.5824   54.593   2.1206   56.793   2.3494 -2.199333 3.164866 
1 1 1   -8    9   17 o  165.367   4.3476  162.890   7.1937  167.845   4.8845 -4.954819 8.695227 
1 1 1   -8    9   18 o   76.402   1.9644   75.547   2.3852   77.258   3.1219 -1.710854 3.928753 
1 1 1   -8    9   19 f   92.283   2.2173   91.171   2.7723   93.395   3.4612 -2.224327 4.434575 
1 1 1   -8    9   20 o   40.244   1.5458   40.044   2.0437   40.443   2.3198 -0.3994637 3.091594 
1 1 1   -8    9   21 o   28.762   1.8030   29.555   2.3693   27.969   2.7184 1.586262 3.605994 
1 1 1   -8    9   22 o  112.653   3.0795  114.719   3.9262  110.588   4.7453 4.131554 6.158985 
1 1 1   -8    9   23 o   18.782   2.6808   15.091   4.2452   22.474   3.2749 -7.383187 5.361615 
1 1 1   -8    9   24 o   61.879   2.2333   62.893   3.2715   60.866   3.0411 2.026497 4.466671 
1 1 1   -8    9   25 o   41.498   2.0084   45.033   2.2136   37.963   3.3519 7.070164 4.016864 
1 1 1   -8    9   26 o   38.609   2.0740   37.533   2.4980   39.685   3.3115 -2.151680 4.148010 
1 1 1   -8    9   27 o   28.102   2.3246   25.015   3.3048   31.189   3.2701 -6.174408 4.649215 
1 1 1   -8    9   28 o   29.445   3.0630   31.186   4.7783   27.704   3.8337 3.482269 6.126075 
1 1 1   -8    9   29 o   31.239   3.5948   26.317   6.2373   36.160   3.5757 -9.843159 7.189524 
1 1 1   -8    9   30 o   20.586   3.7727   15.224   6.2239   25.948   4.2659 -10.72369 7.545492 
1 1 1   -8    9   31 o   30.835   4.0536   25.361   6.8108   36.309   4.3978 -10.94846 8.107275 
1 1 1   -8   10    1 o  110.218   3.7054  110.791   5.5339  109.646   4.9290 1.144730 7.410758 
1 1 1   -8   10    2 o   62.054   2.2775   61.777   3.4060   62.332   3.0244 -0.5545197 4.554988 
1 1 1   -8   10    3 o   78.271   2.8533   76.920   4.0468   79.623   4.0236 -2.702988 5.706684 
1 1 1   -8   10    4 o   43.445   1.9337   42.948   2.5236   43.942   2.9305 -0.9941788 3.867316 
1 1 1   -8   10    5 o  136.518   4.6610  135.060   6.5875  137.976   6.5959 -2.916229 9.322063 
1 1 1   -8   10    6 f   85.308   2.3490   81.054   2.6163   89.562   3.9021 -8.508080 4.698033 
1 1 1   -8   10    7 o   45.691   1.4311   44.793   1.7687   46.590   2.2503 -1.797070 2.862192 
1 1 1   -8   10    8 o   96.034   2.8177   97.623   3.0114   94.446   4.7634 3.177010 5.635473 
1 1 1   -8   10    9 o  197.622   5.6059  193.382   5.9995  201.863   9.4715 -8.481339 11.21172 
1 1 1   -8   10   10 o  156.368   4.4375  158.498   4.3548  154.239   7.7331 4.258163 8.874979 
1 1 1   -8   10   11 o   90.247   2.5356   89.843   2.8321   90.651   4.2068 -0.8076935 5.071283 
1 1 1   -8   10   12 o  102.445   3.1951  102.445   3.1951  ?   ?       ?      ? 
1 1 1   -8   10   13 o   62.394   2.1791   62.394   2.1791  ?   ?       ?      ? 
1 1 1   -8   10   14 o   67.253   2.2727   67.253   2.2727  ?   ?       ?      ? 
1 1 1   -8   10   15 o   25.055   2.6749   25.055   2.6749  ?   ?       ?      ? 
1 1 1   -8   10   16 o   52.021   1.5549   50.947   2.0364   53.096   2.3502 -2.149410 3.109771 
1 1 1   -8   10   17 o   61.056   1.7287   58.683   2.3380   63.428   2.5471 -4.745003 3.457399 
1 1 1   -8   10   18 o   51.923   1.5031   49.809   1.8592   54.037   2.3625 -4.228218 3.006269 
1 1 1   -8   10   19 o   49.806   1.8160   44.436   2.3609   55.175   2.7599 -10.73877 3.631926 
1 1 1   -8   10   20 o  103.354   2.7834  103.733   4.2363  102.974   3.6114 0.7592316 5.566741 
1 1 1   -8   10   21 o   42.684   1.6488   40.867   2.0978   44.500   2.5442 -3.633076 3.297559 
1 1 1   -8   10   22 o   14.682   2.9381   15.971   3.7827   13.393   4.4968 2.578263 5.876225 
1 1 1   -8   10   23 o   42.485   1.8960   46.285   2.1608   38.684   3.1162 7.600697 3.791999 
1 1 1   -8   10   24 o   12.438   3.0623   14.925   4.4515   9.9498   4.2066 4.975617 6.124638 
1 1 1   -8   10   25 o   34.023   1.9875   34.941   2.4835   33.104   3.1036 1.836960 3.974953 
1 1 1   -8   10   26 o   66.609   2.4647   68.167   3.5788   65.051   3.3898 3.115662 4.929356 
1 1 1   -8   10   27 o   16.237   3.4660   18.549   4.6842   13.925   5.1099 4.623692 6.932033 
1 1 1   -8   10   28 o   16.469   3.4952   17.486   4.6210   15.452   5.2452 2.034524 6.990448 
1 1 1   -8   10   29 o   14.378   3.5761   12.604   4.8454   16.153   5.2608 -3.548788 7.152200 
1 1 1   -8   10   30 f   13.229   3.5599   12.450   4.9358   14.009   5.1313 -1.559011 7.119856 
1 1 1   -8   10   31 o   26.560   3.7919   19.767   6.5192   33.354   3.8746 -13.58643 7.583749 
1 1 1   -8   11    1 o  182.908   6.1528  186.601   9.0905  179.215   8.2939 7.385925 12.30551 
1 1 1   -8   11    2 o  125.974   4.0046  125.868   5.8262  126.080   5.4957 -0.2119904 8.009171 
1 1 1   -8   11    3 o   81.052   2.8849   80.812   4.0966   81.291   4.0630 -0.4784546 5.769776 
1 1 1   -8   11    4 o   53.010   1.9296   52.703   2.9489   53.316   2.4894 -0.6134453 3.859108 
1 1 1   -8   11    5 o   85.791   2.8409   85.635   3.6516   85.947   4.3531 -0.3124237 5.681890 
1 1 1   -8   11    6 o   51.002   1.7939   51.732   1.8295   50.272   3.0863 1.460293 3.587781 
1 1 1   -8   11    7 o   47.294   1.6820   45.665   1.6189   48.923   2.9489 -3.258121 3.364078 
1 1 1   -8   11    8 o   49.660   1.4703   49.946   1.8062   49.374   2.3205 0.5720940 2.940576 
1 1 1   -8   11    9 o  113.682   3.2539  115.002   3.2136  112.363   5.6589 2.639175 6.507775 
1 1 1   -8   11   10 o  147.407   4.0502  146.530   4.2783  148.284   6.8784 -1.753677 8.100425 
1 1 1   -8   11   11 o  183.853   4.9688  181.631   5.0828  186.075   8.5393 -4.444046 9.937545 
1 1 1   -8   11   12 o  147.785   3.5874  150.860   4.3806  144.709   5.6822 6.151459 7.174742 
1 1 1   -8   11   13 o  114.569   3.1566  114.569   3.1566  ?   ?       ?      ? 
1 1 1   -8   11   14 o   77.782   3.0893   77.782   3.0893  ?   ?       ?      ? 
1 1 1   -8   11   15 o   45.191   1.9918   45.191   1.9918  ?   ?       ?      ? 
1 1 1   -8   11   16 o   62.953   2.2348   62.953   2.2348  ?   ?       ?      ? 
1 1 1   -8   11   17 o   95.618   2.4852   94.788   2.9438   96.449   4.0047 -1.661362 4.970327 
1 1 1   -8   11   18 o   69.389   1.9463   67.685   2.4985   71.093   2.9850 -3.407356 3.892598 
1 1 1   -8   11   19 o   99.700   2.6496   97.726   3.0551  101.674   4.3299 -3.948288 5.299207 
1 1 1   -8   11   20 o   19.351   2.6336   15.336   4.0045   23.366   3.4217 -8.029874 5.267278 
1 1 1   -8   11   21 o   42.188   1.7869   43.208   2.1585   41.168   2.8483 2.039928 3.573786 
1 1 1   -8   11   22 o   12.588   3.0359   9.9918   4.0250   15.184   4.5459 -5.191860 6.071743 
1 1 1   -8   11   23 o   64.170   1.9227   64.947   2.3093   63.393   3.0747 1.554001 3.845329 
1 1 1   -8   11   24 o   64.797   1.9872   64.683   2.3748   64.912   3.1869 -0.2288055 3.974408 
1 1 1   -8   11   25 o   27.338   2.2459   26.945   2.9692   27.730   3.3705 -0.7844372 4.491791 
1 1 1   -8   11   26 o   46.765   2.0234   47.421   2.6369   46.109   3.0698 1.311821 4.046859 
1 1 1   -8   11   27 o   12.725   3.2615   14.861   4.7601   10.589   4.4600 4.271640 6.523090 
1 1 1   -8   11   28 o   25.776   2.8160   24.147   3.6676   27.405   4.2742 -3.258398 5.632026 
1 1 1   -8   11   29 o   17.534   3.5205   15.578   4.9263   19.491   5.0307 -3.913523 7.041030 
1 1 1   -8   11   30 o   13.846   3.4855   12.864   4.5371   14.829   5.2924 -1.964923 6.971004 
1 1 1   -8   11   31 o   12.624   3.7489   13.299   5.5980   11.950   4.9878 1.348560 7.497717 
1 1 1   -8   12    1 o   63.342   2.4314   61.679   3.4254   65.005   3.4514 -3.325485 4.862720 
1 1 1   -8   12    2 o  186.777   5.9504  186.970   8.5312  186.583   8.2976 0.3866577 11.90086 
1 1 1   -8   12    3 o   41.606   1.8563   41.774   2.7560   41.438   2.4876 0.3362465 3.712617 
1 1 1   -8   12    4 o   84.663   2.8604   82.706   4.2481   86.619   3.8316 -3.912941 5.720782 
1 1 1   -8   12    5 o   69.643   2.4379   70.975   3.2439   68.311   3.6400 2.664291 4.875721 
1 1 1   -8   12    6 f   15.672   2.3660   16.736   2.7014   14.608   3.8851 2.128054 4.731931 
1 1 1   -8   12    7 o   49.556   1.5864   49.248   1.8553   49.864   2.5739 -0.6160545 3.172898 
1 1 1   -8   12    8 o   21.396   2.6196   22.515   2.3168   20.278   4.6991 2.236670 5.239151 
1 1 1   -8   12    9 o   49.690   1.8011   49.597   1.9146   49.784   3.0514 -0.1867485 3.602278 
1 1 1   -8   12   10 o   86.866   2.4380   86.350   2.3973   87.382   4.2460 -1.032654 4.876045 
1 1 1   -8   12   11 o   47.699   1.8204   48.183   1.9159   47.214   3.0958 0.9693985 3.640722 
1 1 1   -8   12   12 o   53.834   1.6882   54.043   2.0319   53.626   2.6966 0.4165764 3.376424 
1 1 1   -8   12   13 o  184.594   5.3608  184.594   5.3608  ?   ?       ?      ? 
1 1 1   -8   12   14 o   48.486   2.0605   48.486   2.0605  ?   ?       ?      ? 
1 1 1   -8   12   15 o  123.919   3.5781  123.919   3.5781  ?   ?       ?      ? 
1 1 1   -8   12   16 o   31.838   2.5010   31.838   2.5010  ?   ?       ?      ? 
1 1 1   -8   12   17 o   55.228   2.1561   55.228   2.1561  ?   ?       ?      ? 
1 1 1   -8   12   18 o   69.211   2.0630   69.406   2.4372   69.016   3.3292 0.3906479 4.125974 
1 1 1   -8   12   19 o   42.854   1.8041   43.485   2.1360   42.224   2.9081 1.260132 3.608269 
1 1 1   -8   12   20 o   66.895   2.0055   67.092   2.5989   66.698   3.0550 0.3941040 4.010913 
1 1 1   -8   12   21 o   61.150   2.0154   58.742   2.8856   63.558   2.8144 -4.816349 4.030812 
1 1 1   -8   12   22 o   10.466   2.9935   9.1435   3.9456   11.789   4.5031 -2.645847 5.987084 
1 1 1   -8   12   23 o   21.391   2.7458   21.886   3.1237   20.896   4.5166 0.9897976 5.491565 
1 1 1   -8   12   24 o   50.743   1.9696   50.249   2.8605   51.236   2.7083 -0.9865532 3.939246 
1 1 1   -8   12   25 o   36.477   1.9877   35.678   2.3257   37.276   3.2242 -1.598164 3.975452 
1 1 1   -8   12   26 o   50.770   1.9066   47.796   2.3404   53.744   3.0104 -5.948437 3.813137 
1 1 1   -8   12   27 o   24.200   2.8150   21.006   4.2200   27.395   3.7269 -6.388704 5.630073 
1 1 1   -8   12   28 o   22.571   3.1733   21.439   4.2846   23.704   4.6821 -2.265158 6.346630 
1 1 1   -8   12   29 o   30.537   2.5595   31.961   3.0913   29.113   4.0802 2.848410 5.118963 
1 1 1   -8   12   30 o   11.652   3.3749   12.752   4.9272   10.553   4.6132 2.199043 6.749742 
1 1 1   -8   13    1 o  115.515   3.8275  114.390   5.3175  116.639   5.5066 -2.249031 7.654958 
1 1 1   -8   13    2 o  224.221   6.6558  225.033   9.2302  223.408   9.5918 1.624741 13.31162 
1 1 1   -8   13    3 o   54.478   2.1838   56.228   3.1278   52.729   3.0485 3.499016 4.367641 
1 1 1   -8   13    4 o   68.007   2.4230   67.823   3.3277   68.191   3.5229 -0.3678589 4.846051 
1 1 1   -8   13    5 f   67.848   2.3751   67.239   3.2655   68.456   3.4499 -1.216858 4.750274 
1 1 1   -8   13    6 o  138.977   3.8701  138.137   4.1257  139.817   6.5489 -1.680496 7.740111 
1 1 1   -8   13    7 o   41.935   1.5951   42.079   1.8926   41.791   2.5680 0.2884598 3.190102 
1 1 1   -8   13    8 o   68.770   2.0634   68.606   2.2050   68.935   3.4884 -0.3291245 4.126881 
1 1 1   -8   13    9 o   19.630   3.1124   18.947   3.6539   20.312   5.0396 -1.364531 6.224860 
1 1 1   -8   13   10 o  131.433   3.5600  131.877   3.5178  130.988   6.1902 0.8880768 7.119956 
1 1 1   -8   13   11 o  148.637   4.1152  147.652   4.1048  149.622   7.1336 -1.969803 8.230308 
1 1 1   -8   13   12 f   73.292   1.9477   73.368   2.2844   73.217   3.1552 0.1512070 3.895316 
1 1 1   -8   13   13 o   62.717   2.0627   62.717   2.0627  ?   ?       ?      ? 
1 1 1   -8   13   14 o   61.032   1.9929   61.032   1.9929  ?   ?       ?      ? 
1 1 1   -8   13   15 o   27.660   2.5006   27.660   2.5006  ?   ?       ?      ? 
1 1 1   -8   13   16 o   51.539   2.1955   51.539   2.1955  ?   ?       ?      ? 
1 1 1   -8   13   17 o   27.420   2.8745   27.420   2.8745  ?   ?       ?      ? 
1 1 1   -8   13   18 o   74.207   2.4052   74.207   2.4052  ?   ?       ?      ? 
1 1 1   -8   13   19 o   40.868   1.9315   42.762   2.2456   38.974   3.1431 3.787342 3.862921 
1 1 1   -8   13   20 o   88.673   2.5150   86.885   3.1072   90.461   3.9556 -3.575706 5.030086 
1 1 1   -8   13   21 o   62.220   2.1876   60.450   3.3198   63.991   2.8498 -3.541615 4.375183 
1 1 1   -8   13   22 o   49.113   1.8613   48.341   2.3000   49.885   2.9271 -1.544388 3.722654 
1 1 1   -8   13   23 o   17.505   3.2773   18.178   4.3741   16.832   4.8816 1.345537 6.554568 
1 1 1   -8   13   24 o   79.222   2.3058   79.215   2.7292   79.229   3.7173 -0.1411438E-01 4.611624 
1 1 1   -8   13   25 f   13.475   3.2446   9.8357   4.1666   17.114   4.9748 -7.277974 6.489146 
1 1 1   -8   13   26 o   23.311   2.7651   25.750   3.1003   20.873   4.5795 4.876965 5.530235 
1 1 1   -8   13   27 o   28.037   2.4264   24.701   3.3651   31.373   3.4965 -6.672495 4.852753 
1 1 1   -8   13   28 o   12.505   3.4193   11.818   4.6401   13.192   5.0237 -1.374368 6.838694 
1 1 1   -8   13   29 o   13.625   3.5174   12.525   4.8263   14.726   5.1180 -2.201652 7.034710 
1 1 1   -8   13   30 o   21.167   3.2943   24.757   3.6275   17.577   5.5001 7.179558 6.588563 
1 1 1   -8   14    1 o   47.133   2.3827   44.563   3.5712   49.703   3.1552 -5.139641 4.765346 
1 1 1   -8   14    2 o   57.040   2.2376   54.810   3.3650   59.271   2.9502 -4.460934 4.475129 
1 1 1   -8   14    3 o   54.481   2.3274   54.457   3.2591   54.505   3.3233 -0.4774857E-01 4.654733 
1 1 1   -8   14    4 o   25.429   2.8006   27.497   4.3508   23.360   3.5277 4.137497 5.601257 
1 1 1   -8   14    5 o   75.029   2.5900   75.010   3.5032   75.047   3.8157 -0.3795624E-01 5.179949 
1 1 1   -8   14    6 f   15.363   3.1785   17.553   3.5350   13.174   5.2835 4.378857 6.356995 
1 1 1   -8   14    7 o   64.271   2.0722   64.828   2.3037   63.713   3.4452 1.115570 4.144392 
1 1 1   -8   14    8 o   72.542   2.2310   72.232   2.4755   72.852   3.7122 -0.6191864 4.461911 
1 1 1   -8   14    9 o   49.701   1.8641   49.614   1.9801   49.788   3.1590 -0.1738205 3.728265 
1 1 1   -8   14   10 o   64.989   1.8474   64.559   2.2073   65.419   2.9630 -0.8593903 3.694797 
1 1 1   -8   14   11 o   60.019   1.9114   58.423   2.1099   61.615   3.1878 -3.192245 3.822779 
1 1 1   -8   14   12 o   24.598   2.9896   23.905   2.6845   25.290   5.3428 -1.384937 5.979286 
1 1 1   -8   14   13 f   67.326   2.2889   69.082   2.2819   65.570   3.9686 3.511826 4.577882 
1 1 1   -8   14   14 o  123.606   3.5988  123.606   3.5988  ?   ?       ?      ? 
1 1 1   -8   14   15 o   45.136   2.2011   45.136   2.2011  ?   ?       ?      ? 
1 1 1   -8   14   16 o   62.688   2.2198   62.688   2.2198  ?   ?       ?      ? 
1 1 1   -8   14   17 o   98.863   3.3245   98.863   3.3245  ?   ?       ?      ? 
1 1 1   -8   14   18 o   78.806   2.8279   78.806   2.8279  ?   ?       ?      ? 
1 1 1   -8   14   19 o   15.305   4.3665   15.305   4.3665  ?   ?       ?      ? 
1 1 1   -8   14   20 o   48.312   2.3955   48.312   2.3955  ?   ?       ?      ? 
1 1 1   -8   14   21 o   32.177   2.0526   32.768   2.6576   31.586   3.1288 1.181751 4.105109 
1 1 1   -8   14   22 o   49.334   1.8860   48.652   2.3458   50.016   2.9539 -1.363846 3.772012 
1 1 1   -8   14   23 o   53.883   2.0069   54.741   2.4541   53.025   3.1763 1.716160 4.013890 
1 1 1   -8   14   24 o   32.527   2.0932   31.233   2.7298   33.821   3.1740 -2.587631 4.186416 
1 1 1   -8   14   25 o   35.974   2.1394   33.352   2.5503   38.596   3.4358 -5.243462 4.278828 
1 1 1   -8   14   26 o   15.944   3.4156   16.966   4.5511   14.922   5.0944 2.043936 6.831217 
1 1 1   -8   14   27 o   30.546   2.4438   28.409   3.0260   32.684   3.8382 -4.275145 4.887622 
1 1 1   -8   14   28 o   23.277   3.0816   20.132   4.5308   26.421   4.1783 -6.289150 6.163284 
1 1 1   -8   14   29 o   12.951   3.7251   12.700   5.3081   13.202   5.2276 -0.5025311 7.450124 
1 1 1   -8   15    1 o   42.046   2.5394   38.693   4.0001   45.398   3.1295 -6.705315 5.078805 
1 1 1   -8   15    2 o   15.148   4.0495   14.756   5.7892   15.541   5.6639 -0.7858686 8.099084 
1 1 1   -8   15    3 o   52.177   2.2481   52.873   3.3206   51.481   3.0314 1.391769 4.496133 
1 1 1   -8   15    4 o   22.441   3.4452   28.828   3.8417   16.054   5.7200 12.77432 6.890365 
1 1 1   -8   15    5 o  135.390   4.3960  136.618   5.9135  134.161   6.5061 2.456619 8.792015 
1 1 1   -8   15    6 o   85.146   2.3573   87.847   2.7778   82.444   3.8095 5.402573 4.714684 
1 1 1   -8   15    7 o   37.407   2.0233   39.337   2.1080   35.478   3.4542 3.859650 4.046673 
1 1 1   -8   15    8 o   30.128   2.0469   32.495   2.2395   27.760   3.4269 4.735544 4.093810 
1 1 1   -8   15    9 f   83.425   2.3912   82.608   2.6416   84.242   3.9866 -1.633339 4.782345 
1 1 1   -8   15   10 o   76.935   2.1962   76.259   2.3671   77.611   3.6999 -1.351517 4.392331 
1 1 1   -8   15   11 o  114.670   3.2038  115.834   3.4861  113.507   5.3763 2.327095 6.407645 
1 1 1   -8   15   12 o   87.439   2.2581   87.428   2.5493   87.451   3.7279 -0.2280426E-01 4.516239 
1 1 1   -8   15   13 o  111.947   3.3096  113.219   3.7315  110.674   5.4672 2.544701 6.619247 
1 1 1   -8   15   14 o   55.195   2.1579   55.195   2.1579  ?   ?       ?      ? 
1 1 1   -8   15   15 o   19.421   3.6465   19.421   3.6465  ?   ?       ?      ? 
1 1 1   -8   15   16 o   76.652   2.6849   76.652   2.6849  ?   ?       ?      ? 
1 1 1   -8   15   17 o   62.671   2.2095   62.671   2.2095  ?   ?       ?      ? 
1 1 1   -8   15   18 f   12.679   4.4281   12.679   4.4281  ?   ?       ?      ? 
1 1 1   -8   15   19 f   68.332   2.6090   68.332   2.6090  ?   ?       ?      ? 
1 1 1   -8   15   20 o   40.613   3.5660   40.613   3.5660  ?   ?       ?      ? 
1 1 1   -8   15   21 o   13.643   4.6252   13.643   4.6252  ?   ?       ?      ? 
1 1 1   -8   15   22 o   50.910   2.3746   49.287   3.5811   52.533   3.1194 -3.246841 4.749242 
1 1 1   -8   15   23 o   34.651   2.1677   34.137   2.8230   35.165   3.2903 -1.028416 4.335388 
1 1 1   -8   15   24 o   73.394   2.5039   72.801   3.7366   73.987   3.3341 -1.186241 5.007778 
1 1 1   -8   15   25 o   59.762   1.9980   58.616   2.4822   60.909   3.1316 -2.292950 3.996015 
1 1 1   -8   15   26 o   47.285   1.9759   46.750   2.4030   47.819   3.1373 -1.069077 3.951883 
1 1 1   -8   15   27 o   31.240   2.4334   29.171   3.0642   33.309   3.7812 -4.138271 4.866884 
1 1 1   -8   15   28 o   50.040   3.0760   47.446   5.2353   52.635   3.2311 -5.189011 6.152098 
1 1 1   -8   15   29 o   24.324   4.2036   26.805   6.1105   21.842   5.7742 4.963264 8.407140 
1 1 1   -8   16    1 o   79.265   2.8323   77.739   4.4083   80.792   3.5574 -3.052673 5.664640 
1 1 1   -8   16    2 o   58.811   2.5161   57.044   3.7356   60.578   3.3717 -3.533817 5.032192 
1 1 1   -8   16    3 o   36.488   2.6185   36.556   3.8436   36.419   3.5570 0.1363716 5.236930 
1 1 1   -8   16    4 o   89.126   2.9888   91.028   4.0780   87.224   4.3706 3.803291 5.977650 
1 1 1   -8   16    5 o  153.506   4.8183  155.752   6.2380  151.260   7.3452 4.492386 9.636637 
1 1 1   -8   16    6 o   92.114   2.4297   85.860   2.9236   98.369   3.8814 -12.50926 4.859342 
1 1 1   -8   16    7 o   19.981   3.2884   19.820   3.7111   20.142   5.4298 -0.3219261 6.576844 
1 1 1   -8   16    8 o   82.523   2.4599   85.982   2.5874   79.063   4.1845 6.918945 4.919832 
1 1 1   -8   16    9 o  101.254   2.8664  101.872   3.1131  100.636   4.8138 1.236244 5.732757 
1 1 1   -8   16   10 o   81.656   2.2741   79.576   2.5079   83.736   3.7943 -4.159981 4.548190 
1 1 1   -8   16   11 o   67.264   1.9597   68.293   2.1905   66.236   3.2501 2.057304 3.919359 
1 1 1   -8   16   12 o   57.315   1.8377   58.459   2.0467   56.172   3.0528 2.286633 3.675387 
1 1 1   -8   16   13 o   53.729   1.8212   54.905   2.0799   52.552   2.9901 2.352791 3.642321 
1 1 1   -8   16   14 o   39.991   2.4353   39.991   2.4353  ?   ?       ?      ? 
1 1 1   -8   16   15 o   12.868   4.4843   12.868   4.4843  ?   ?       ?      ? 
1 1 1   -8   16   16 o   44.997   2.3983   44.997   2.3983  ?   ?       ?      ? 
1 1 1   -8   16   17 o   61.003   2.4242   61.003   2.4242  ?   ?       ?      ? 
1 1 1   -8   16   18 o   29.172   2.5191   29.172   2.5191  ?   ?       ?      ? 
1 1 1   -8   16   19 o   29.517   2.9209   29.517   2.9209  ?   ?       ?      ? 
1 1 1   -8   16   20 o   24.509   3.5557   24.509   3.5557  ?   ?       ?      ? 
1 1 1   -8   16   21 o   31.003   2.9281   31.003   2.9281  ?   ?       ?      ? 
1 1 1   -8   16   22 o   18.390   4.6431   18.390   4.6431  ?   ?       ?      ? 
1 1 1   -8   16   23 o   59.018   2.2940   62.830   3.3869   55.205   3.0949 7.624916 4.588010 
1 1 1   -8   16   24 o   37.575   2.2243   38.453   2.7538   36.697   3.4938 1.756252 4.448616 
1 1 1   -8   16   25 o   17.767   3.5778   16.225   4.9684   19.309   5.1495 -3.083462 7.155601 
1 1 1   -8   16   26 o   19.879   3.9907   19.819   5.6242   19.940   5.6631 -0.1214504 7.981364 
1 1 1   -8   16   27 f   13.699   3.6416   17.385   5.6717   10.012   4.5692 7.372247 7.283235 
1 1 1   -8   16   28 f   19.166   4.5440   19.215   5.4432   19.117   7.2776 0.9797096E-01 9.088037 
1 1 1   -8   17    1 o   60.585   2.6701   60.606   4.3086   60.564   3.1549 0.4220200E-01 5.340207 
1 1 1   -8   17    2 o   59.220   2.2937   59.502   3.1828   58.938   3.3037 0.5642319 4.587471 
1 1 1   -8   17    3 o   72.185   2.4538   71.945   3.6595   72.425   3.2700 -0.4809570 4.907601 
1 1 1   -8   17    4 o   50.240   2.2307   50.792   3.3062   49.688   2.9956 1.103989 4.461431 
1 1 1   -8   17    5 o   41.242   1.9804   41.531   2.4540   40.954   3.1091 0.5769615 3.960897 
1 1 1   -8   17    6 o   45.550   1.8473   47.706   2.1559   43.394   3.0002 4.311855 3.694524 
1 1 1   -8   17    7 o   53.916   1.8244   53.386   2.1644   54.445   2.9375 -1.059120 3.648816 
1 1 1   -8   17    8 o   41.033   2.0935   44.428   2.1513   37.638   3.5920 6.790142 4.187000 
1 1 1   -8   17    9 o   12.672   3.3909   12.468   4.3078   12.876   5.2379 -0.4080391 6.781792 
1 1 1   -8   17   10 f   28.095   2.4713   30.412   2.5087   25.778   4.2587 4.634283 4.942681 
1 1 1   -8   17   11 o   61.442   1.7679   61.110   2.2027   61.773   2.7660 -0.6634331 3.535884 
1 1 1   -8   17   12 o   86.892   2.5898   86.974   2.9427   86.810   4.2625 0.1633530 5.179651 
1 1 1   -8   17   13 o   44.359   2.1346   43.030   2.1180   45.688   3.7067 -2.658726 4.269184 
1 1 1   -8   17   14 o   46.883   2.3116   46.883   2.3116  ?   ?       ?      ? 
1 1 1   -8   17   15 o   40.324   2.4691   40.324   2.4691  ?   ?       ?      ? 
1 1 1   -8   17   16 o   43.855   2.4457   43.855   2.4457  ?   ?       ?      ? 
1 1 1   -8   17   17 o   42.165   2.5617   42.165   2.5617  ?   ?       ?      ? 
1 1 1   -8   17   18 o   26.833   3.1714   26.833   3.1714  ?   ?       ?      ? 
1 1 1   -8   17   19 o   36.378   2.5465   36.378   2.5465  ?   ?       ?      ? 
1 1 1   -8   17   20 o   36.396   2.8182   36.396   2.8182  ?   ?       ?      ? 
1 1 1   -8   17   21 o   24.526   3.7018   24.526   3.7018  ?   ?       ?      ? 
1 1 1   -8   17   22 o   30.233   3.3288   30.233   3.3288  ?   ?       ?      ? 
1 1 1   -8   17   23 o   11.521   4.6931   11.521   4.6931  ?   ?       ?      ? 
1 1 1   -8   17   24 o   10.556   4.3875   10.556   4.3875  ?   ?       ?      ? 
1 1 1   -8   17   25 o   13.159   3.4114   13.478   4.6719   12.841   4.9723 0.6369753 6.822766 
1 1 1   -8   17   26 o   17.896   3.5365   19.649   4.4270   16.142   5.5161 3.506849 7.072923 
1 1 1   -8   17   27 o   27.290   2.6595   26.170   3.3322   28.410   4.1457 -2.240168 5.318907 
1 1 1   -8   18    1 o   66.963   3.9364   67.507   5.8903   66.419   5.2234 1.088577 7.872734 
1 1 1   -8   18    2 o   20.355   3.6686   25.796   5.1182   14.914   5.2573 10.88160 7.337268 
1 1 1   -8   18    3 f   28.390   2.9742   29.441   4.6423   27.339   3.7192 2.102112 5.948399 
1 1 1   -8   18    4 o  104.535   3.3837  107.124   4.7098  101.946   4.8597 5.177826 6.767447 
1 1 1   -8   18    5 f   37.570   2.0052   34.147   2.4390   40.993   3.1834 -6.846546 4.010368 
1 1 1   -8   18    6 o   40.075   1.9619   41.291   2.1285   38.858   3.2964 2.433270 3.923875 
1 1 1   -8   18    7 o   63.219   1.9872   64.145   2.2616   62.294   3.2682 1.850819 3.974384 
1 1 1   -8   18    8 o   21.958   3.0239   22.602   3.1970   21.314   5.1337 1.287424 6.047828 
1 1 1   -8   18    9 o   55.905   1.9241   55.731   2.2606   56.080   3.1144 -0.3499565 3.848288 
1 1 1   -8   18   10 o   48.001   1.8787   47.302   2.1790   48.700   3.0611 -1.397739 3.757443 
1 1 1   -8   18   11 o   35.537   1.9263   34.739   2.2644   36.336   3.1168 -1.596886 3.852555 
1 1 1   -8   18   12 o   32.347   2.0150   30.030   2.6356   34.663   3.0488 -4.633106 4.030081 
1 1 1   -8   18   13 o   35.831   2.4192   34.236   2.6758   37.426   4.0312 -3.190220 4.838491 
1 1 1   -8   18   14 o   63.701   2.8540   63.701   2.8540  ?   ?       ?      ? 
1 1 1   -8   18   15 o   39.887   2.3316   39.887   2.3316  ?   ?       ?      ? 
1 1 1   -8   18   16 o   47.754   2.4693   47.754   2.4693  ?   ?       ?      ? 
1 1 1   -8   18   17 f   58.116   2.5490   58.116   2.5490  ?   ?       ?      ? 
1 1 1   -8   18   18 f   32.890   3.2126   32.890   3.2126  ?   ?       ?      ? 
1 1 1   -8   18   19 o   15.312   4.9170   15.312   4.9170  ?   ?       ?      ? 
1 1 1   -8   18   20 o   59.252   2.8920   59.252   2.8920  ?   ?       ?      ? 
1 1 1   -8   18   21 o   45.055   2.4930   45.055   2.4930  ?   ?       ?      ? 
1 1 1   -8   18   22 o   15.908   5.5251   15.908   5.5251  ?   ?       ?      ? 
1 1 1   -8   18   23 o   31.133   3.7297   31.133   3.7297  ?   ?       ?      ? 
1 1 1   -8   18   24 o   20.709   5.2939   20.709   5.2939  ?   ?       ?      ? 
1 1 1   -8   18   25 o   12.055   5.0554   12.055   5.0554  ?   ?       ?      ? 
1 1 1   -8   18   26 f   12.186   5.1486   12.186   5.1486  ?   ?       ?      ? 
1 1 1   -8   19    1 o   50.558   3.1488   49.709   3.9535   51.407   4.9020 -1.698288 6.297579 
1 1 1   -8   19    2 o   16.728   4.1663   16.633   6.4957   16.823   5.2190 -0.1903725 8.332609 
1 1 1   -8   19    3 o   22.403   5.3728   20.676   8.0375   24.131   7.1322 -3.455513 10.74566 
1 1 1   -8   19    4 o   42.404   4.2371   43.860   6.6079   40.948   5.3054 2.911846 8.474162 
1 1 1   -8   19    5 f   46.423   1.9230   48.348   2.1715   44.498   3.1744 3.849911 3.846091 
1 1 1   -8   19    6 o   55.846   2.0672   58.139   2.5858   53.552   3.2259 4.587276 4.134352 
1 1 1   -8   19    7 o   68.287   2.1007   70.302   2.4338   66.272   3.4247 4.030746 4.201392 
1 1 1   -8   19    8 o   20.316   4.1531   17.966   4.4582   22.666   7.0083 -4.700592 8.306162 
1 1 1   -8   19    9 o   17.547   4.1480   17.807   4.6870   17.288   6.8452 0.5188236 8.296057 
1 1 1   -8   19   10 o   45.607   2.2274   46.995   2.2482   44.219   3.8459 2.776360 4.454851 
1 1 1   -8   19   11 o   23.227   2.8320   22.831   4.1167   23.622   3.8900 -0.7904587 5.663909 
1 1 1   -8   19   12 o   48.950   1.9483   49.576   2.6767   48.324   2.8318 1.252129 3.896588 
1 1 1   -8   19   13 o   73.170   2.1073   72.973   2.7904   73.367   3.1587 -0.3942261 4.214696 
1 1 1   -8   19   14 o   35.059   2.2722   38.247   2.7741   31.871   3.5996 6.375885 4.544500 
1 1 1   -8   19   15 o   52.864   2.5645   52.864   2.5645  ?   ?       ?      ? 
1 1 1   -8   19   16 o   36.180   2.5787   36.180   2.5787  ?   ?       ?      ? 
1 1 1   -8   19   17 o   43.930   2.6267   43.930   2.6267  ?   ?       ?      ? 
1 1 1   -8   19   18 o   15.617   4.9935   15.617   4.9935  ?   ?       ?      ? 
1 1 1   -8   19   19 o   20.112   3.7857   20.112   3.7857  ?   ?       ?      ? 
1 1 1   -8   19   20 o   50.596   2.8906   50.596   2.8906  ?   ?       ?      ? 
1 1 1   -8   19   21 o   28.305   3.9714   28.305   3.9714  ?   ?       ?      ? 
1 1 1   -8   19   22 o   22.353   5.4797   22.353   5.4797  ?   ?       ?      ? 
1 1 1   -8   19   23 o   12.962   5.3367   12.962   5.3367  ?   ?       ?      ? 
1 1 1   -8   19   24 o   18.284   5.4865   18.284   5.4865  ?   ?       ?      ? 
1 1 1   -8   19   25 o   18.709   5.8094   18.709   5.8094  ?   ?       ?      ? 
1 1 1   -8   20    1 o   36.722   3.7735   37.660   4.9386   35.785   5.7068 1.875473 7.547036 
1 1 1   -8   20    2 o   18.908   5.2975   20.793   8.0629   17.024   6.8736 3.768539 10.59508 
1 1 1   -8   20    3 o   55.430   3.2031   55.358   3.9471   55.503   5.0458 -0.1447868 6.406225 
1 1 1   -8   20    4 o   45.445   2.1149   46.674   2.7696   44.215   3.1969 2.459156 4.229725 
1 1 1   -8   20    5 o   42.241   2.9969   43.222   2.7658   41.261   5.3175 1.960434 5.993762 
1 1 1   -8   20    6 o   17.375   4.5213   14.903   5.5777   19.847   7.1174 -4.943824 9.042548 
1 1 1   -8   20    7 o   25.914   3.8578   25.427   3.6434   26.402   6.8011 -0.9749489 7.715548 
1 1 1   -8   20    8 o   11.512   3.3146   10.911   4.4535   12.113   4.9105 -1.201786 6.629179 
1 1 1   -8   20    9 o   50.887   2.1484   53.990   2.6723   47.784   3.3648 6.205441 4.296828 
1 1 1   -8   20   10 f   30.452   2.2510   30.241   2.8691   30.664   3.4693 -0.4232674 4.501994 
1 1 1   -8   20   11 o   32.182   2.4660   34.879   2.9620   29.486   3.9436 5.392414 4.932067 
1 1 1   -8   20   12 o   13.911   3.4526   14.218   4.9330   13.603   4.8318 0.6153803 6.905142 
1 1 1   -8   20   13 o   11.398   3.2679   11.313   4.5459   11.482   4.6959 -0.1688614 6.535822 
1 1 1   -8   20   14 o   24.599   2.5695   22.370   3.5025   26.828   3.7606 -4.458769 5.139074 
1 1 1   -8   20   15 o   29.836   3.3494   29.836   3.3494  ?   ?       ?      ? 
1 1 1   -8   20   16 o   12.527   4.8143   12.527   4.8143  ?   ?       ?      ? 
1 1 1   -8   20   17 o   23.220   3.8288   23.220   3.8288  ?   ?       ?      ? 
1 1 1   -8   20   18 f   41.949   2.8614   41.949   2.8614  ?   ?       ?      ? 
1 1 1   -8   20   19 o   44.428   2.8831   44.428   2.8831  ?   ?       ?      ? 
1 1 1   -8   20   20 o   19.193   4.3175   19.193   4.3175  ?   ?       ?      ? 
1 1 1   -8   20   21 o   13.266   4.8077   13.266   4.8077  ?   ?       ?      ? 
1 1 1   -8   20   22 o   22.831   5.5994   22.831   5.5994  ?   ?       ?      ? 
1 1 1   -8   20   23 o   24.888   5.0636   24.888   5.0636  ?   ?       ?      ? 
1 1 1   -8   20   24 o   10.677   4.7605   10.677   4.7605  ?   ?       ?      ? 
1 1 1   -8   21    1 o   19.937   5.4053   19.548   8.0101   20.327   7.2600 -0.7789326 10.81062 
1 1 1   -8   21    2 o   16.384   4.6337   18.607   6.7790   14.161   6.3190 4.445937 9.267333 
1 1 1   -8   21    3 o   17.912   5.2263   18.660   7.8201   17.163   6.9356 1.497183 10.45256 
1 1 1   -8   21    4 o   32.776   3.7142   35.308   2.9856   30.243   6.8020 5.065008 7.428370 
1 1 1   -8   21    5 o   44.801   2.9725   44.421   2.8560   45.181   5.2141 -0.7605591 5.945081 
1 1 1   -8   21    6 o   11.813   3.4495   9.6884   4.4005   13.938   5.3135 -4.250049 6.899093 
1 1 1   -8   21    7 o   31.444   3.5076   31.157   3.3267   31.732   6.1763 -0.5753059 7.015292 
1 1 1   -8   21    8 o   52.844   2.9477   56.090   3.5540   49.598   4.7036 6.491692 5.895373 
1 1 1   -8   21    9 o   12.939   3.9496   11.119   4.6131   14.760   6.4123 -3.641062 7.899276 
1 1 1   -8   21   10 o   35.619   2.4356   39.194   2.9737   32.044   3.8583 7.149532 4.871249 
1 1 1   -8   21   11 o   31.777   2.4288   33.909   3.2199   29.645   3.6371 4.263727 4.857578 
1 1 1   -8   21   12 o   29.857   2.5512   29.989   3.5434   29.725   3.6713 0.2631092 5.102364 
1 1 1   -8   21   13 o   32.218   2.9584   33.145   3.3700   31.292   4.8632 1.853086 5.916780 
1 1 1   -8   21   14 o   13.411   3.7169   12.959   4.6322   13.862   5.8142 -0.9027777 7.433814 
1 1 1   -8   21   15 f   20.162   4.8671   20.162   4.8671  ?   ?       ?      ? 
1 1 1   -8   21   16 o   26.703   3.6323   26.703   3.6323  ?   ?       ?      ? 
1 1 1   -8   21   17 o   12.735   4.5323   12.735   4.5323  ?   ?       ?      ? 
1 1 1   -8   21   18 o   30.434   3.0921   30.434   3.0921  ?   ?       ?      ? 
1 1 1   -8   21   19 o   15.069   4.9735   15.069   4.9735  ?   ?       ?      ? 
1 1 1   -8   21   20 o   14.103   5.0081   14.103   5.0081  ?   ?       ?      ? 
1 1 1   -8   21   21 o   24.074   5.1905   24.074   5.1905  ?   ?       ?      ? 
1 1 1   -8   21   22 o   30.631   4.0306   30.631   4.0306  ?   ?       ?      ? 
1 1 1   -8   21   23 o   19.557   5.3705   19.557   5.3705  ?   ?       ?      ? 
1 1 1   -8   22    1 o   14.797   4.1967   17.685   6.7796   11.908   4.9485 5.776590 8.393461 
1 1 1   -8   22    2 o   20.051   5.3304   17.916   7.6993   22.187   7.3738 -4.270918 10.66074 
1 1 1   -8   22    3 o   14.617   3.6505   12.796   4.7695   16.437   5.5278 -3.640608 7.300966 
1 1 1   -8   22    4 o   25.376   4.7074   26.961   5.7794   23.790   7.4322 3.171011 9.414829 
1 1 1   -8   22    5 o   17.159   3.6134   19.819   4.7370   14.498   5.4578 5.320910 7.226765 
1 1 1   -8   22    6 o   20.884   4.1560   23.369   4.4103   18.398   7.0455 4.971121 8.312010 
1 1 1   -8   22    7 o   39.694   3.1208   41.833   2.5064   37.555   5.7163 4.277737 6.241652 
1 1 1   -8   22    8 o   39.956   2.3392   40.596   3.0000   39.315   3.5900 1.281651 4.678485 
1 1 1   -8   22    9 o   45.196   2.7480   41.529   2.7839   48.863   4.7388 -7.334354 5.495996 
1 1 1   -8   22   10 o   18.406   4.5009   14.522   5.2136   22.290   7.3383 -7.767812 9.001817 
1 1 1   -8   22   11 o   45.101   3.1184   46.550   2.8481   43.652   5.5484 2.898758 6.236724 
1 1 1   -8   22   12 o   21.083   3.4694   20.918   4.9811   21.249   4.8306 -0.3310184 6.938737 
1 1 1   -8   22   13 o   12.359   3.7446   10.138   4.5407   14.580   5.9557 -4.441580 7.489203 
1 1 1   -8   22   14 o   38.562   2.6479   39.666   2.7138   37.458   4.5476 2.208282 5.295818 
1 1 1   -8   22   15 o   22.846   4.5692   22.846   4.5692  ?   ?       ?      ? 
1 1 1   -8   22   16 o   26.950   3.7133   26.950   3.7133  ?   ?       ?      ? 
1 1 1   -8   22   17 o   13.964   4.9654   13.964   4.9654  ?   ?       ?      ? 
1 1 1   -8   22   18 o   38.714   2.6084   38.714   2.6084  ?   ?       ?      ? 
1 1 1   -8   22   19 o   17.129   4.7817   17.129   4.7817  ?   ?       ?      ? 
1 1 1   -8   22   20 o   14.608   4.9914   14.608   4.9914  ?   ?       ?      ? 
1 1 1   -8   22   21 o   44.962   3.3775   44.962   3.3775  ?   ?       ?      ? 
1 1 1   -8   23    1 o   22.696   5.1717   24.414   8.7074   20.977   5.5829 3.436987 10.34349 
1 1 1   -8   23    2 o   32.187   4.9342   26.817   7.6916   37.558   6.1825 -10.74111 9.868353 
1 1 1   -8   23    3 f   17.902   4.4140   17.873   5.2070   17.931   7.1290 -0.5777931E-01 8.828086 
1 1 1   -8   23    4 o   25.400   3.1888   29.038   3.2546   21.763   5.4846 7.274801 6.377584 
1 1 1   -8   23    5 o   14.123   3.9520   15.605   5.2355   12.641   5.9215 2.964324 7.904093 
1 1 1   -8   23    6 o   11.381   3.4279   10.495   4.5376   12.267   5.1392 -1.771970 6.855769 
1 1 1   -8   23    7 o   28.585   3.9724   28.866   3.7458   28.305   7.0064 0.5608082 7.944861 
1 1 1   -8   23    8 o   26.846   4.1382   32.895   3.6416   20.797   7.4323 12.09788 8.276473 
1 1 1   -8   23    9 o   18.751   3.6286   18.405   4.8133   19.097   5.4313 -0.6926613 7.257194 
1 1 1   -8   23   10 o   32.018   3.8290   32.786   3.3374   31.251   6.8926 1.534451 7.658053 
1 1 1   -8   23   11 o   17.520   4.3420   16.960   4.9209   18.081   7.1552 -1.121178 8.684039 
1 1 1   -8   23   12 o   14.429   3.6512   15.510   5.1662   13.348   5.1611 2.162695 7.302448 
1 1 1   -8   23   13 o   34.084   2.5510   33.875   3.6361   34.292   3.5789 -0.4171295 5.101919 
1 1 1   -8   23   14 o   31.354   3.2344   33.757   3.0890   28.952   5.6837 4.804253 6.468887 
1 1 1   -8   23   15 o   14.843   4.8071   14.843   4.8071  ?   ?       ?      ? 
1 1 1   -8   23   16 o   15.365   5.2685   15.365   5.2685  ?   ?       ?      ? 
1 1 1   -8   23   17 o   17.035   5.0451   17.035   5.0451  ?   ?       ?      ? 
1 1 1   -8   23   18 o   22.826   4.3573   22.826   4.3573  ?   ?       ?      ? 
1 1 1   -8   23   19 f   10.823   4.3639   10.823   4.3639  ?   ?       ?      ? 
1 1 1   -8   24    1 o   14.324   4.2033   14.566   6.2890   14.082   5.5785 0.4846497 8.406630 
1 1 1   -8   24    2 o   12.449   3.5272   9.7936   4.3856   15.105   5.5255 -5.311714 7.054392 
1 1 1   -8   24    3 o   14.830   4.3905   10.654   4.9321   19.006   7.2650 -8.352562 8.780955 
1 1 1   -8   24    4 o   20.494   3.4916   24.581   4.0947   16.407   5.6568 8.174421 6.983249 
1 1 1   -8   24    5 o   20.152   4.3800   19.634   4.5510   20.670   7.4850 -1.036558 8.759989 
1 1 1   -8   24    6 o   14.203   4.1367   13.137   4.9331   15.270   6.6418 -2.132331 8.273407 
1 1 1   -8   24    7 o   11.443   3.7819   8.8247   4.1416   14.060   6.3291 -5.235777 7.563783 
1 1 1   -8   24    8 o   18.629   4.5008   16.940   5.1118   20.318   7.4093 -3.378496 9.001554 
1 1 1   -8   24    9 o   17.060   4.5517   15.296   5.5233   18.824   7.2365 -3.527236 9.103462 
1 1 1   -8   24   10 f   15.925   3.8793   14.754   5.4767   17.095   5.4957 -2.341370 7.758695 
1 1 1   -8   24   11 o   15.886   4.3540   10.904   4.5438   20.868   7.4285 -9.964139 8.707928 
1 1 1   -8   24   12 o   11.421   3.7239   10.505   4.6094   12.337   5.8501 -1.832376 7.447793 
1 1 1   -8   24   13 o   22.610   3.7621   21.060   5.3229   24.161   5.3180 -3.101206 7.524233 
1 1 1   -8   24   14 o   20.808   4.0152   15.529   5.2218   26.088   6.1009 -10.55966 8.030456 
1 1 1   -8   24   15 o   13.336   4.8356   13.336   4.8356  ?   ?       ?      ? 
1 1 1   -8   24   16 o   17.768   5.4626   17.768   5.4626  ?   ?       ?      ? 
1 1 1   -8   25    7 o   19.698   4.3971   18.793   4.7425   20.602   7.4058 -1.809076 8.794205 
1 1 1   -8   25    8 o   12.967   4.0625   10.645   4.5896   15.289   6.7044 -4.643306 8.124916 
1 1 1   -7  -30    1 o   22.721   4.6760   22.881   7.5505   22.560   5.5182 0.3210354 9.351990 
1 1 1   -7  -30    2 f   22.675   3.8601   24.920   5.1235   20.429   5.7751 4.491026 7.720251 
1 1 1   -7  -29    1 o   12.959   4.0907   14.593   6.5112   11.325   4.9538 3.268318 8.181420 
1 1 1   -7  -29    2 o   15.666   4.3557   15.216   6.6649   16.117   5.6096 -0.9011612 8.711409 
1 1 1   -7  -29    3 o   22.577   4.6179   20.956   7.5153   24.198   5.3686 -3.242018 9.235898 
1 1 1   -7  -29    4 o   12.668   4.0370   14.043   6.3762   11.293   4.9532 2.749672 8.074042 
1 1 1   -7  -29    5 o   12.557   3.6996   14.245   5.5396   10.870   4.9052 3.374989 7.399227 
1 1 1   -7  -28    1 o   16.463   4.2373   15.864   6.7658   17.062   5.1032 -1.198178 8.474597 
1 1 1   -7  -28    2 o   16.116   3.7489   14.105   5.4614   18.126   5.1372 -4.020713 7.497849 
1 1 1   -7  -28    3 o   12.769   3.9828   13.711   6.2587   11.828   4.9274 1.882424 7.965557 
1 1 1   -7  -28    4 o   42.957   3.1787   44.706   5.5696   41.208   3.0653 3.498558 6.357399 
1 1 1   -7  -28    5 o   39.523   3.5308   38.792   5.9727   40.253   3.7672 -1.461262 7.061508 
1 1 1   -7  -28    6 f   14.216   4.1717   14.975   6.6159   13.457   5.0836 1.518260 8.343432 
1 1 1   -7  -28    7 o   14.394   4.3132   16.621   6.9982   12.168   5.0439 4.452378 8.626413 
1 1 1   -7  -27    1 o   24.880   4.1588   26.062   7.3942   23.697   3.8090 2.364740 8.317596 
1 1 1   -7  -27    2 o   14.130   4.1724   15.801   6.7499   12.459   4.9067 3.341620 8.344880 
1 1 1   -7  -27    3 o   26.709   4.1034   25.960   7.4215   27.459   3.5031 -1.498703 8.206737 
1 1 1   -7  -27    4 o   18.902   3.9140   20.199   5.5227   17.606   5.5478 2.592690 7.828075 
1 1 1   -7  -27    5 o   18.465   4.4625   17.819   7.1333   19.111   5.3639 -1.291718 8.925038 
1 1 1   -7  -27    6 o   20.532   4.6168   20.432   7.5582   20.632   5.3040 -0.2001724 9.233582 
1 1 1   -7  -27    7 o   17.887   4.9306   18.459   7.3369   17.314   6.5887 1.144396 9.861101 
1 1 1   -7  -27    8 o   11.809   3.8572   12.711   5.9918   10.907   4.8591 1.803392 7.714448 
1 1 1   -7  -27    9 o   13.928   4.1658   14.182   6.4467   13.674   5.2778 0.5082655 8.331580 
1 1 1   -7  -27   10 f   33.385   6.1402   37.361   7.1953   29.409   9.9517 7.951485 12.28042 
1 1 1   -7  -26    1 o   28.707   3.9765   26.465   7.0396   30.948   3.7006 -4.483124 7.953038 
1 1 1   -7  -26    2 o   36.859   2.4043   35.262   3.5189   38.456   3.2772 -3.193455 4.808593 
1 1 1   -7  -26    3 o   45.198   2.9979   44.699   5.2388   45.697   2.9165 -0.9979057 5.995892 
1 1 1   -7  -26    4 o   19.971   4.3546   19.327   7.2387   20.614   4.8427 -1.287109 8.709227 
1 1 1   -7  -26    5 o   60.427   2.2475   59.797   3.3071   61.058   3.0443 -1.261921 4.494963 
1 1 1   -7  -26    6 o   41.122   3.4297   43.846   6.1207   38.399   3.0965 5.447216 6.859356 
1 1 1   -7  -26    7 o   26.351   4.1178   25.987   7.4558   26.714   3.4982 -0.7270927 8.235654 
1 1 1   -7  -26    8 o   23.176   5.0042   23.493   7.5731   22.858   6.5435 0.6342812 10.00848 
1 1 1   -7  -26    9 o   24.935   5.8933   22.815   7.7888   27.055   8.8464 -4.239334 11.78657 
1 1 1   -7  -26   10 o   25.464   5.6893   29.420   7.1905   21.509   8.8187 7.910255 11.37861 
1 1 1   -7  -26   11 o   18.048   5.2128   21.475   7.6891   14.621   7.0405 6.853421 10.42554 
1 1 1   -7  -25    1 f   31.467   2.4179   29.916   3.7295   33.018   3.0784 -3.102276 4.835827 
1 1 1   -7  -25    2 o   30.592   2.9995   32.121   5.0627   29.063   3.2183 3.058008 5.998999 
1 1 1   -7  -25    3 o   21.595   3.3203   20.759   4.9195   22.431   4.4606 -1.671701 6.640636 
1 1 1   -7  -25    4 o   16.085   3.9516   16.600   6.3669   15.570   4.6821 1.029233 7.903134 
1 1 1   -7  -25    5 o   30.771   3.0373   28.904   5.2933   32.639   2.9800 -3.734224 6.074503 
1 1 1   -7  -25    6 o   11.322   3.3865   11.251   4.8300   11.393   4.7482 -0.1426048 6.773052 
1 1 1   -7  -25    7 o   16.657   4.1196   14.943   6.5993   18.371   4.9331 -3.427915 8.239265 
1 1 1   -7  -25    8 o   22.960   4.3303   23.244   7.4689   22.676   4.3844 0.5674896 8.660690 
1 1 1   -7  -25    9 o   26.977   4.9462   30.784   7.1675   23.171   6.8180 7.612606 9.892348 
1 1 1   -7  -25   10 o   17.583   5.1307   20.478   7.4921   14.689   7.0116 5.789068 10.26133 
1 1 1   -7  -25   11 f   19.624   5.5992   19.183   7.3186   20.064   8.4760 -0.8807755 11.19840 
1 1 1   -7  -25   12 o   29.039   6.0645   31.444   7.3889   26.635   9.6185 4.808407 12.12899 
1 1 1   -7  -25   13 o   35.006   4.8902   36.768   6.5765   33.244   7.2392 3.523678 9.780413 
1 1 1   -7  -24    1 o   44.721   2.4389   43.837   4.2009   45.605   2.4789 -1.768322 4.877764 
1 1 1   -7  -24    2 o   13.644   3.7311   12.546   5.6177   14.742   4.9119 -2.196317 7.462277 
1 1 1   -7  -24    3 o   42.835   2.4478   43.273   4.2460   42.396   2.4370 0.8768768 4.895681 
1 1 1   -7  -24    4 o   18.454   3.3909   17.386   5.0231   19.523   4.5565 -2.137274 6.781815 
1 1 1   -7  -24    5 o   11.567   3.4863   13.792   5.5817   9.3415   4.1786 4.450475 6.972554 
1 1 1   -7  -24    6 o   40.481   2.2276   43.189   3.5829   37.774   2.6478 5.414101 4.455136 
1 1 1   -7  -24    7 o   31.019   2.4009   28.308   3.7778   33.730   2.9639 -5.421381 4.801776 
1 1 1   -7  -24    8 o   33.202   3.7253   34.782   4.0452   31.622   6.2568 3.159271 7.450593 
1 1 1   -7  -24    9 o   45.990   2.7400   46.822   3.4827   45.158   4.2310 1.664063 5.479984 
1 1 1   -7  -24   10 o   60.553   3.4690   63.535   3.9910   57.571   5.6752 5.963871 6.938007 
1 1 1   -7  -24   11 o   34.793   5.4974   35.706   6.4363   33.881   8.9140 1.825035 10.99478 
1 1 1   -7  -24   12 o   21.444   5.7865   17.070   7.0268   25.818   9.1956 -8.747345 11.57303 
1 1 1   -7  -24   13 o   24.251   5.1429   24.314   7.5970   24.188   6.9343 0.1266270 10.28585 
1 1 1   -7  -24   14 o   15.115   4.6681   15.251   6.6761   14.978   6.5263 0.2732162 9.336112 
1 1 1   -7  -24   15 f   25.508   5.2889   30.737   7.3556   20.278   7.6015 10.45959 10.57774 
1 1 1   -7  -23    1 o   52.333   2.5088   52.154   4.0386   52.511   2.9776 -0.3571472 5.017578 
1 1 1   -7  -23    2 o   44.546   2.4196   44.398   4.1683   44.695   2.4583 -0.2967987 4.839237 
1 1 1   -7  -23    3 o   60.270   2.6038   60.747   4.6686   59.794   2.3073 0.9535675 5.207649 
1 1 1   -7  -23    4 o   29.848   2.7155   31.760   4.4542   27.937   3.1072 3.822439 5.430926 
1 1 1   -7  -23    5 o   28.202   2.2442   26.434   3.5269   29.969   2.7761 -3.534475 4.488390 
1 1 1   -7  -23    6 o   18.664   3.6933   21.053   5.6329   16.274   4.7783 4.778303 7.386572 
1 1 1   -7  -23    7 o   37.324   2.7578   36.903   3.9238   37.745   3.8762 -0.8424759 5.515554 
1 1 1   -7  -23    8 o   26.947   4.0861   24.905   5.2766   28.989   6.2403 -4.083406 8.172142 
1 1 1   -7  -23    9 o   61.642   3.1413   67.184   3.4714   56.101   5.2365 11.08263 6.282652 
1 1 1   -7  -23   10 o   18.882   4.3858   17.962   5.8956   19.802   6.4948 -1.839897 8.771584 
1 1 1   -7  -23   11 o   14.226   3.9714   15.060   5.0979   13.391   6.0911 1.669383 7.942895 
1 1 1   -7  -23   12 o   15.018   4.0198   15.384   5.2294   14.651   6.1065 0.7328453 8.039701 
1 1 1   -7  -23   13 o   17.161   4.4988   14.382   5.7190   19.941   6.9462 -5.558236 8.997606 
1 1 1   -7  -23   14 o   14.973   4.8802   9.4751   4.3892   20.471   8.7179 -10.99589 9.760487 
1 1 1   -7  -23   15 o   22.281   5.1656   23.458   5.1259   21.104   8.9698 2.354197 10.33118 
1 1 1   -7  -23   16 o   16.610   4.9687   15.065   6.6573   18.155   7.3778 -3.089561 9.937381 
1 1 1   -7  -22    1 o   31.974   2.1575   32.915   3.5039   31.033   2.5184 1.881762 4.315042 
1 1 1   -7  -22    2 o   55.235   2.4981   55.108   4.1168   55.361   2.8307 -0.2532616 4.996110 
1 1 1   -7  -22    3 o   24.358   3.4880   25.662   6.0208   23.054   3.5233 2.608501 6.975951 
1 1 1   -7  -22    4 o   29.055   2.0662   26.244   3.3714   31.865   2.3897 -5.621075 4.132469 
1 1 1   -7  -22    5 o   22.521   3.4554   19.713   5.6719   25.329   3.9484 -5.616152 6.910868 
1 1 1   -7  -22    6 o   32.615   2.3201   34.370   3.8412   30.859   2.6034 3.510746 4.640274 
1 1 1   -7  -22    7 o   37.185   3.0894   35.368   3.8335   39.002   4.8458 -3.633488 6.178823 
1 1 1   -7  -22    8 o   52.780   2.9396   53.193   3.6479   52.368   4.6106 0.8256302 5.879216 
1 1 1   -7  -22    9 o   49.402   2.7742   48.776   3.3401   50.029   4.4304 -1.252686 5.548387 
1 1 1   -7  -22   10 o   29.186   3.2138   28.060   4.6759   30.311   4.4101 -2.251221 6.427556 
1 1 1   -7  -22   11 o   20.494   4.1676   23.120   4.6775   17.867   6.8991 5.253494 8.335228 
1 1 1   -7  -22   12 o   24.181   4.0169   29.016   4.3933   19.345   6.7261 9.671343 8.033806 
1 1 1   -7  -22   13 o   33.870   3.2738   31.039   4.3690   36.701   4.8767 -5.662233 6.547523 
1 1 1   -7  -22   14 o   53.330   2.8071   50.451   3.6646   56.209   4.2533 -5.758114 5.614215 
1 1 1   -7  -22   15 o   24.467   4.3185   28.605   4.6308   20.328   7.2906 8.277077 8.636991 
1 1 1   -7  -22   16 o   23.371   5.3312   23.014   7.6149   23.727   7.4632 -0.7130337 10.66237 
1 1 1   -7  -22   17 o   14.427   4.5889   12.480   5.1715   16.374   7.5821 -3.894126 9.177827 
1 1 1   -7  -21    1 f   31.438   2.0182   30.696   3.3261   32.180   2.2870 -1.484407 4.036493 
1 1 1   -7  -21    2 o   38.556   1.8283   38.905   2.8663   38.206   2.2705 0.6995964 3.656585 
1 1 1   -7  -21    3 o   43.085   2.4504   43.805   4.2551   42.365   2.4313 1.440388 4.900730 
1 1 1   -7  -21    4 o   12.064   3.5135   13.591   5.5503   10.537   4.3097 3.053782 7.027071 
1 1 1   -7  -21    5 o   62.648   2.1675   62.320   3.7543   62.975   2.1673 -0.6548386 4.334976 
1 1 1   -7  -21    6 o   49.615   2.5276   50.371   2.7514   48.859   4.2408 1.511532 5.055174 
1 1 1   -7  -21    7 o   58.788   2.6285   59.451   3.4951   58.125   3.9268 1.326046 5.256908 
1 1 1   -7  -21    8 o   52.115   2.5553   54.748   2.8711   49.481   4.2279 5.267105 5.110612 
1 1 1   -7  -21    9 f   32.178   3.5737   35.946   3.5932   28.409   6.1786 7.537416 7.147440 
1 1 1   -7  -21   10 o   31.787   3.2922   33.763   2.9094   29.811   5.9067 3.951681 6.584400 
1 1 1   -7  -21   11 o   53.470   2.9894   53.806   3.7763   53.133   4.6352 0.6727600 5.978767 
1 1 1   -7  -21   12 o   52.909   2.8146   52.392   3.4524   53.425   4.4462 -1.033363 5.629217 
1 1 1   -7  -21   13 o   76.820   3.2669   76.094   4.4337   77.547   4.7994 -1.452682 6.533899 
1 1 1   -7  -21   14 o   21.326   4.5825   20.379   5.7768   22.273   7.1152 -1.893343 9.165037 
1 1 1   -7  -21   15 o   39.671   3.1704   41.074   3.8617   38.268   5.0291 2.806080 6.340700 
1 1 1   -7  -21   16 o   19.508   4.5187   20.397   6.0844   18.619   6.6823 1.778076 9.037348 
1 1 1   -7  -21   17 o   31.133   4.0536   36.286   4.1759   25.981   6.9491 10.30549 8.107258 
1 1 1   -7  -21   18 o   15.913   4.7285   15.308   6.5613   16.518   6.8106 -1.209313 9.457008 
1 1 1   -7  -21   19 o   24.840   5.0726   30.211   6.9145   19.470   7.4240 10.74112 10.14527 
1 1 1   -7  -20    1 o   85.204   2.1973   85.129   3.5439   85.279   2.5987 -0.1504288 4.394597 
1 1 1   -7  -20    2 o  139.435   3.7269  140.038   6.4309  138.831   3.7686 1.207581 7.453810 
1 1 1   -7  -20    3 o  112.461   3.9896  111.444   7.1704  113.479   3.5003 -2.035294 7.979199 
1 1 1   -7  -20    4 o  105.757   2.7510  102.831   4.3394  108.684   3.3825 -5.852348 5.502008 
1 1 1   -7  -20    5 o   47.907   2.1666   49.421   3.6767   46.392   2.2931 3.028408 4.333159 
1 1 1   -7  -20    6 o   69.791   2.8570   68.182   4.0072   71.401   4.0734 -3.219933 5.714005 
1 1 1   -7  -20    7 o   39.918   2.8095   39.042   3.5130   40.794   4.3855 -1.752674 5.619058 
1 1 1   -7  -20    8 o   41.196   2.4711   40.911   2.7884   41.481   4.0806 -0.5706291 4.942264 
1 1 1   -7  -20    9 o   31.100   3.6090   34.026   3.7370   28.174   6.1752 5.851816 7.217919 
1 1 1   -7  -20   10 o   47.749   2.4744   46.765   2.9226   48.733   3.9937 -1.968685 4.948865 
1 1 1   -7  -20   11 o   45.509   2.6614   45.307   3.2888   45.711   4.1852 -0.4046974 5.322795 
1 1 1   -7  -20   12 o   62.804   3.1696   63.403   3.9398   62.205   4.9663 1.198513 6.339257 
1 1 1   -7  -20   13 o   59.933   2.7566   59.990   3.1991   59.875   4.4901 0.1148987 5.513213 
1 1 1   -7  -20   14 f   42.258   2.9816   39.402   4.0071   45.115   4.4163 -5.713272 5.963266 
1 1 1   -7  -20   15 o   14.769   4.1710   10.196   4.7842   19.343   6.8337 -9.147396 8.341994 
1 1 1   -7  -20   16 o   18.278   4.3055   12.980   5.5536   23.577   6.5807 -10.59741 8.610930 
1 1 1   -7  -20   17 o   18.722   4.5267   16.948   6.0412   20.495   6.7430 -3.546423 9.053423 
1 1 1   -7  -20   18 o   20.018   4.4259   23.648   5.8763   16.389   6.6200 7.259056 8.851853 
1 1 1   -7  -20   19 o   16.373   4.5656   17.126   6.1888   15.621   6.7140 1.505133 9.131220 
1 1 1   -7  -20   20 o   14.346   4.4876   13.687   6.2130   15.004   6.4772 -1.316421 8.975209 
1 1 1   -7  -19    1 o  110.753   2.9745  110.488   5.1269  111.018   3.0174 -0.5300751 5.948935 
1 1 1   -7  -19    2 o   25.109   2.3280   24.857   4.0184   25.362   2.3518 -0.5048294 4.656058 
1 1 1   -7  -19    3 o   17.855   3.4502   18.359   6.0719   17.351   3.2785 1.007721 6.900486 
1 1 1   -7  -19    4 o   69.784   2.1487   74.415   3.6531   65.154   2.2633 9.261841 4.297377 
1 1 1   -7  -19    5 o   56.626   1.9787   61.262   3.2290   51.989   2.2881 9.272518 3.957454 
1 1 1   -7  -19    6 f   91.719   3.5473   90.392   4.5432   93.047   5.4492 -2.655434 7.094671 
1 1 1   -7  -19    7 o   34.765   2.6761   35.004   3.9228   34.526   3.6410 0.4775543 5.352102 
1 1 1   -7  -19    8 o   46.255   2.1658   48.424   2.5132   44.087   3.5280 4.337460 4.331654 
1 1 1   -7  -19    9 o   41.500   2.5125   41.745   3.5058   41.255   3.6000 0.4901123 5.024963 
1 1 1   -7  -19   10 o   67.195   3.0651   66.654   4.0483   67.736   4.6032 -1.082016 6.130126 
1 1 1   -7  -19   11 o   30.883   3.2640   30.091   4.0142   31.674   5.1479 -1.582844 6.527989 
1 1 1   -7  -19   12 o   20.272   3.8592   22.812   5.2742   17.732   5.6353 5.080124 7.718434 
1 1 1   -7  -19   13 o   33.486   3.1224   31.456   4.1881   35.515   4.6322 -4.058329 6.244811 
1 1 1   -7  -19   14 o   14.553   4.1769   12.750   5.3837   16.356   6.3876 -3.606520 8.353786 
1 1 1   -7  -19   15 o   34.203   3.2828   30.677   4.4289   37.728   4.8469 -7.050749 6.565584 
1 1 1   -7  -19   16 o   24.390   3.8627   30.044   4.3814   18.737   6.3629 11.30697 7.725482 
1 1 1   -7  -19   17 o   53.697   2.9481   54.105   3.8929   53.290   4.4284 0.8143311 5.896227 
1 1 1   -7  -19   18 o   17.990   4.5846   17.675   6.0656   18.304   6.8762 -0.6290398 9.169170 
1 1 1   -7  -19   19 o   16.091   4.3773   15.356   5.9885   16.825   6.3860 -1.469168 8.754571 
1 1 1   -7  -19   20 o   17.558   4.6148   16.336   6.1683   18.779   6.8656 -2.442490 9.229550 
1 1 1   -7  -19   21 o   22.854   4.4306   28.780   5.4038   16.928   7.0228 11.85229 8.861153 
1 1 1   -7  -18    1 o   90.664   2.5034   89.736   4.2127   91.591   2.7057 -1.855789 5.006793 
1 1 1   -7  -18    2 o   79.101   2.0335   82.427   3.3436   75.774   2.3152 6.652229 4.066906 
1 1 1   -7  -18    3 o   45.368   1.7280   45.624   2.8783   45.112   1.9128 0.5117989 3.455918 
1 1 1   -7  -18    4 o   81.210   2.1079   78.440   3.3544   83.980   2.5537 -5.539886 4.215847 
1 1 1   -7  -18    5 o  137.858   5.8617  137.580   7.8829  138.136   8.6774 -0.5563965 11.72333 
1 1 1   -7  -18    6 o   87.163   3.3197   89.340   5.1070   84.986   4.2428 4.353325 6.639419 
1 1 1   -7  -18    7 o  177.709   6.4135  179.127   10.457  176.292   7.4287 2.835327 12.82709 
1 1 1   -7  -18    8 o   72.477   2.6630   72.848   2.9378   72.106   4.4425 0.7420731 5.326005 
1 1 1   -7  -18    9 o   70.624   2.9813   71.596   4.4196   69.652   4.0025 1.943153 5.962566 
1 1 1   -7  -18   10 o   46.698   2.2422   46.251   3.3189   47.145   3.0157 -0.8944588 4.484407 
1 1 1   -7  -18   11 o   79.505   2.4644   77.171   3.3428   81.840   3.6220 -4.669014 4.928788 
1 1 1   -7  -18   12 o   40.893   2.7697   40.735   3.5025   41.051   4.2915 -0.3154144 5.539328 
1 1 1   -7  -18   13 o   24.544   3.9703   26.213   4.8390   22.874   6.2959 3.339680 7.940679 
1 1 1   -7  -18   14 o   56.528   2.7143   54.811   3.9222   58.245   3.7531 -3.434368 5.428566 
1 1 1   -7  -18   15 o   24.439   3.9590   28.773   4.3071   20.105   6.6441 8.668514 7.918024 
1 1 1   -7  -18   16 o   30.313   3.4205   32.806   4.1415   27.821   5.4450 4.985239 6.841074 
1 1 1   -7  -18   17 f   31.787   3.5656   32.667   4.0995   30.908   5.8351 1.758615 7.131239 
1 1 1   -7  -18   18 o   38.200   3.2299   39.199   3.8190   37.201   5.2101 1.997036 6.459882 
1 1 1   -7  -18   19 o   28.661   4.1034   34.413   4.2811   22.908   7.0018 11.50568 8.206855 
1 1 1   -7  -18   20 o   18.199   4.4302   20.148   5.9664   16.250   6.5506 3.898108 8.860498 
1 1 1   -7  -18   21 o   15.015   4.3426   14.818   5.8294   15.211   6.4382 -0.3937635 8.685118 
1 1 1   -7  -18   22 o   20.335   4.1387   26.379   5.3474   14.291   6.3184 12.08853 8.277486 
1 1 1   -7  -17    1 o   81.440   2.1075   80.819   3.4863   82.060   2.3688 -1.241211 4.214947 
1 1 1   -7  -17    2 o   43.560   1.5642   45.780   2.5788   41.341   1.7712 4.438953 3.128495 
1 1 1   -7  -17    3 o  103.345   2.7054  102.146   4.4943  104.544   3.0129 -2.397850 5.410782 
1 1 1   -7  -17    4 o   43.814   1.7997   44.023   3.1665   43.605   1.7116 0.4178314 3.599462 
1 1 1   -7  -17    5 o  120.597   4.4550  122.702   6.5406  118.492   6.0503 4.209709 8.909923 
1 1 1   -7  -17    6 o   70.739   3.2510   70.337   4.3352   71.142   4.8459 -0.8051224 6.502053 
1 1 1   -7  -17    7 o  109.444   3.0324  111.372   3.9107  107.516   4.6354 3.856331 6.064715 
1 1 1   -7  -17    8 o   81.914   2.7775   83.262   3.2014   80.566   4.5397 2.696724 5.554951 
1 1 1   -7  -17    9 o   93.816   3.3745   91.793   3.5781   95.839   5.7223 -4.045555 6.748925 
1 1 1   -7  -17   10 o  149.370   6.4130  148.361   8.5173  150.380   9.5898 -2.018280 12.82607 
1 1 1   -7  -17   11 f   92.976   3.8605   95.261   4.7950   90.690   6.0517 4.571503 7.721041 
1 1 1   -7  -17   12 o   38.574   2.5183   39.115   2.4499   38.032   4.4007 1.082706 5.036669 
1 1 1   -7  -17   13 o   61.211   2.5460   59.345   3.5364   63.076   3.6636 -3.731571 5.091996 
1 1 1   -7  -17   14 o   47.358   2.5564   42.725   3.7680   51.990   3.4558 -9.264935 5.112788 
1 1 1   -7  -17   15 o   45.207   2.6489   42.489   3.7182   47.924   3.7738 -5.435688 5.297811 
1 1 1   -7  -17   16 o   23.393   3.8730   24.174   5.0937   22.612   5.8356 1.561554 7.745958 
1 1 1   -7  -17   17 o   14.673   4.0804   14.648   5.5474   14.697   5.9854 -0.4890060E-01 8.160759 
1 1 1   -7  -17   18 o   21.416   4.2172   22.860   5.3371   19.971   6.5309 2.888332 8.434312 
1 1 1   -7  -17   19 o   18.259   4.1703   21.960   5.7329   14.558   6.0581 7.401073 8.340689 
1 1 1   -7  -17   20 o   29.205   3.7516   31.992   4.2887   26.418   6.1568 5.573902 7.503276 
1 1 1   -7  -17   21 o   33.913   3.2687   34.369   4.0880   33.456   5.1015 0.9135208 6.537393 
1 1 1   -7  -17   22 o   13.845   4.1160   15.481   5.9115   12.208   5.7290 3.273507 8.232072 
1 1 1   -7  -17   23 o   20.478   5.0394   16.789   6.6660   24.166   7.5595 -7.377367 10.07878 
1 1 1   -7  -16    1 o   90.958   2.5091   92.319   4.1140   89.596   2.8737 2.722794 5.018252 
1 1 1   -7  -16    2 o   62.662   1.7177   64.544   2.8269   60.780   1.9519 3.763546 3.435303 
1 1 1   -7  -16    3 o   45.232   1.6834   44.457   2.9058   46.008   1.7007 -1.550808 3.366859 
1 1 1   -7  -16    4 o  158.395   4.2876  161.749   7.3877  155.040   4.3539 6.708862 8.575201 
1 1 1   -7  -16    5 o   87.296   2.9688   88.203   4.7184   86.389   3.6045 1.814209 5.937662 
1 1 1   -7  -16    6 o  139.091   5.7785  140.910   7.5195  137.272   8.7762 3.638153 11.55707 
1 1 1   -7  -16    7 o  103.642   3.4253  102.683   3.7920  104.602   5.7053 -1.918251 6.850524 
1 1 1   -7  -16    8 o   98.284   4.1602   98.360   5.6567   98.208   6.1017 0.1513901 8.320393 
1 1 1   -7  -16    9 o   71.322   2.6433   72.140   4.2703   70.504   3.1167 1.636459 5.286686 
1 1 1   -7  -16   10 o   75.190   3.1095   73.550   4.5793   76.829   4.2079 -3.279175 6.219061 
1 1 1   -7  -16   11 o   25.539   4.0280   26.452   4.9356   24.626   6.3670 1.825819 8.056007 
1 1 1   -7  -16   12 o   71.722   3.0164   68.925   4.0637   74.519   4.4588 -5.593910 6.032825 
1 1 1   -7  -16   13 o   75.262   3.1072   74.246   4.5623   76.277   4.2195 -2.031960 6.214404 
1 1 1   -7  -16   14 o   32.366   2.7404   30.117   4.0315   34.614   3.7131 -4.496519 5.480829 
1 1 1   -7  -16   15 o   32.516   2.8616   34.013   3.7237   31.020   4.3462 2.992567 5.723181 
1 1 1   -7  -16   16 o   28.786   3.3323   23.016   5.0785   34.556   4.3159 -11.53999 6.664626 
1 1 1   -7  -16   17 o   23.766   4.0134   24.295   4.9584   23.237   6.3123 1.057842 8.026848 
1 1 1   -7  -16   18 o   61.030   2.8027   59.106   3.9701   62.954   3.9571 -3.848026 5.605442 
1 1 1   -7  -16   19 o   44.843   2.7780   42.253   3.7525   47.434   4.0974 -5.181458 5.556076 
1 1 1   -7  -16   20 o   63.460   3.2625   63.602   4.2591   63.317   4.9433 0.2854576 6.525062 
1 1 1   -7  -16   21 o   53.385   3.2006   56.030   3.6523   50.740   5.2571 5.290192 6.401258 
1 1 1   -7  -16   22 o   17.744   4.6516   16.137   6.0079   19.350   7.1032 -3.213171 9.303203 
1 1 1   -7  -16   23 o   27.149   4.3189   32.786   4.4346   21.513   7.4127 11.27296 8.637895 
1 1 1   -7  -16   24 o   15.706   4.8071   16.316   6.7204   15.096   6.8752 1.219650 9.614109 
1 1 1   -7  -15    1 o  111.419   3.0376  113.855   4.9760  108.983   3.4853 4.872169 6.075158 
1 1 1   -7  -15    2 o  131.638   3.5457  134.513   5.8381  128.764   4.0253 5.749329 7.091344 
1 1 1   -7  -15    3 o   87.988   2.4764   89.362   4.1574   86.614   2.6920 2.747589 4.952862 
1 1 1   -7  -15    4 o   47.881   1.4672   47.249   2.2831   48.514   1.8436 -1.265266 2.934484 
1 1 1   -7  -15    5 o  102.117   4.2369  102.737   5.7648  101.496   6.2107 1.241547 8.473879 
1 1 1   -7  -15    6 o   19.401   3.6632   15.774   5.1098   23.028   5.2505 -7.254152 7.326481 
1 1 1   -7  -15    7 o   92.229   3.6996   90.932   5.2924   93.526   5.1708 -2.594147 7.399117 
1 1 1   -7  -15    8 o   45.758   2.4250   45.794   3.0949   45.721   3.7342 0.7264328E-01 4.850049 
1 1 1   -7  -15    9 o   25.685   3.6567   25.177   4.6998   26.193   5.6035 -1.016277 7.313456 
1 1 1   -7  -15   10 o   21.207   4.0736   21.577   5.2378   20.838   6.2404 0.7393246 8.147281 
1 1 1   -7  -15   11 o   49.429   2.6855   52.166   3.3719   46.692   4.1807 5.474117 5.371033 
1 1 1   -7  -15   12 o   36.286   2.8826   39.101   3.5600   33.472   4.5349 5.628887 5.765301 
1 1 1   -7  -15   13 o   16.900   3.8016   14.002   4.3029   19.799   6.2686 -5.796652 7.603259 
1 1 1   -7  -15   14 o   20.335   4.1052   19.792   5.5756   20.879   6.0270 -1.087618 8.210433 
1 1 1   -7  -15   15 o   40.238   2.6908   41.245   3.4925   39.231   4.0944 2.013508 5.381614 
1 1 1   -7  -15   16 f   80.172   3.4714   82.372   4.8831   77.972   4.9355 4.400490 6.942873 
1 1 1   -7  -15   17 f   48.485   2.6997   48.068   3.5461   48.902   4.0716 -0.8336792 5.399314 
1 1 1   -7  -15   18 o   34.361   2.9322   35.133   3.8768   33.588   4.4003 1.544987 5.864479 
1 1 1   -7  -15   19 o   34.886   3.3704   51.034   3.5129   18.738   5.7531 32.29561 6.740819 
1 1 1   -7  -15   20 o   29.485   3.4801   30.910   3.3197   28.060   6.1176 2.850409 6.960239 
1 1 1   -7  -15   21 o   48.759   2.9370   47.502   3.6321   50.016   4.6164 -2.514507 5.873977 
1 1 1   -7  -15   22 o   16.576   4.5193   14.257   5.6853   18.896   7.0267 -4.638912 9.038623 
1 1 1   -7  -15   23 o   15.047   4.0895   18.336   5.9865   11.758   5.5730 6.577985 8.179047 
1 1 1   -7  -15   24 o   16.330   4.6875   17.482   6.8558   15.177   6.3944 2.305414 9.374941 
1 1 1   -7  -15   25 o   15.071   4.5243   16.540   6.8259   13.603   5.9399 2.937074 9.048525 
1 1 1   -7  -14    1 o  163.543   3.7474  176.039   5.7749  151.047   4.7773 24.99182 7.494749 
1 1 1   -7  -14    2 o  259.119   6.2961  261.053   10.271  257.185   7.2853 3.867767 12.59228 
1 1 1   -7  -14    3 o  124.684   3.0602  125.457   5.0345  123.911   3.4805 1.546677 6.120485 
1 1 1   -7  -14    4 o  125.410   3.2336  126.312   5.4894  124.508   3.4192 1.803947 6.467197 
1 1 1   -7  -14    5 o   63.042   2.1859   62.387   2.9548   63.696   3.2221 -1.309044 4.371819 
1 1 1   -7  -14    6 o   67.635   2.6190   68.509   3.8929   66.762   3.5047 1.746574 5.238054 
1 1 1   -7  -14    7 o  103.040   3.6573  104.170   5.9863  101.909   4.2033 2.260857 7.314640 
1 1 1   -7  -14    8 o  137.646   4.3363  139.140   6.6239  136.152   5.5981 2.987762 8.672661 
1 1 1   -7  -14    9 o   22.079   3.7105   22.131   4.7682   22.027   5.6864 0.1038208 7.420988 
1 1 1   -7  -14   10 o   73.527   2.9213   72.958   4.3479   74.096   3.9027 -1.137817 5.842559 
1 1 1   -7  -14   11 o   80.462   2.8094   82.014   4.5678   78.910   3.2722 3.103951 5.618901 
1 1 1   -7  -14   12 o  103.286   3.9924  109.304   6.1547   97.268   5.0870 12.03608 7.984899 
1 1 1   -7  -14   13 o   85.237   3.2208   83.422   4.9192   87.052   4.1588 -3.630562 6.441576 
1 1 1   -7  -14   14 o   35.612   2.5507   40.168   3.2594   31.056   3.9243 9.111830 5.101317 
1 1 1   -7  -14   15 o   24.031   3.0531   26.036   3.0215   22.027   5.3063 4.009668 6.106215 
1 1 1   -7  -14   16 o   92.773   3.4386   91.550   5.1550   93.995   4.5523 -2.445595 6.877289 
1 1 1   -7  -14   17 o   49.078   2.4325   48.871   3.2750   49.284   3.5977 -0.4136276 4.865096 
1 1 1   -7  -14   18 o   70.418   2.9271   68.707   3.6608   72.130   4.5683 -3.423332 5.854188 
1 1 1   -7  -14   19 o   20.776   3.8863   23.642   5.0045   17.909   5.9470 5.733047 7.772510 
1 1 1   -7  -14   20 o   46.978   2.6137   42.906   3.6990   51.050   3.6938 -8.143696 5.227495 
1 1 1   -7  -14   21 o  109.095   4.6729  106.593   6.0106  111.598   7.1567 -5.004601 9.345901 
1 1 1   -7  -14   22 o   31.112   3.8191   32.015   4.1474   30.209   6.4142 1.806267 7.638258 
1 1 1   -7  -14   23 o   17.369   4.3823   16.740   5.9924   17.998   6.3962 -1.258684 8.764688 
1 1 1   -7  -14   24 o   12.476   3.9391   11.892   5.3113   13.061   5.8187 -1.168570 7.878287 
1 1 1   -7  -14   25 o   20.462   4.3278   22.582   5.2753   18.341   6.8621 4.241360 8.655515 
1 1 1   -7  -13    1 o   90.561   2.0827   92.752   3.4168   88.371   2.3826 4.380577 4.165491 
1 1 1   -7  -13    2 o  159.510   3.6660  159.130   5.9870  159.890   4.2324 -0.7606812 7.331973 
1 1 1   -7  -13    3 o  132.008   3.1763  133.079   5.2696  130.938   3.5479 2.141281 6.352625 
1 1 1   -7  -13    4 o  146.218   3.3104  148.658   5.2297  143.777   4.0603 4.881516 6.620846 
1 1 1   -7  -13    5 o  213.905   5.8886  215.416   8.4447  212.394   8.2092 3.022568 11.77729 
1 1 1   -7  -13    6 o  115.674   3.4967  114.593   4.4346  116.756   5.4077 -2.162964 6.993467 
1 1 1   -7  -13    7 o  113.576   4.0210  113.398   5.4512  113.755   5.9125 -0.3568039 8.041940 
1 1 1   -7  -13    8 o   78.867   2.6101   80.561   3.8803   77.173   3.4920 3.388214 5.220259 
1 1 1   -7  -13    9 o   94.677   3.1148   97.270   4.7708   92.084   4.0059 5.186317 6.229568 
1 1 1   -7  -13   10 o  121.285   5.1653  120.783   7.2230  121.787   7.3857 -1.003983 10.33050 
1 1 1   -7  -13   11 o   74.377   2.9382   73.154   4.1143   75.600   4.1958 -2.445694 5.876375 
1 1 1   -7  -13   12 o   61.089   2.3271   61.914   3.6890   60.264   2.8377 1.650238 4.654205 
1 1 1   -7  -13   13 o  129.265   4.7356  137.896   7.4996  120.635   5.7842 17.26098 9.471106 
1 1 1   -7  -13   14 o   89.521   3.6722   99.539   5.3227   79.504   5.0606 20.03486 7.344424 
1 1 1   -7  -13   15 o   23.077   3.5812   20.880   5.4423   25.274   4.6564 -4.394218 7.162440 
1 1 1   -7  -13   16 o   34.885   2.6138   35.660   3.7285   34.110   3.6641 1.550083 5.227563 
1 1 1   -7  -13   17 o   90.342   3.4879   87.921   5.1294   92.763   4.7276 -4.842361 6.975742 
1 1 1   -7  -13   18 o   26.599   2.9100   23.187   3.6593   30.011   4.5256 -6.824102 5.819963 
1 1 1   -7  -13   19 o   48.447   3.1295   61.870   3.5291   35.025   5.1693 26.84537 6.259067 
1 1 1   -7  -13   20 f   29.321   3.2442   28.153   4.2171   30.489   4.9311 -2.335375 6.488471 
1 1 1   -7  -13   21 o   46.539   2.8256   44.948   3.5018   48.130   4.4355 -3.181782 5.651196 
1 1 1   -7  -13   22 o   31.601   3.3176   28.796   4.6325   34.405   4.7503 -5.608795 6.635148 
1 1 1   -7  -13   23 o   21.297   4.1482   22.441   5.5758   20.152   6.1435 2.289131 8.296497 
1 1 1   -7  -13   24 o   34.487   3.3759   33.674   4.4668   35.301   5.0630 -1.627888 6.751763 
1 1 1   -7  -13   25 o   20.926   5.0602   21.134   7.3600   20.718   6.9463 0.4158497 10.12031 
1 1 1   -7  -13   26 f   14.315   4.4645   16.127   6.8059   12.503   5.7800 3.623635 8.929077 
1 1 1   -7  -12    1 o   40.057   1.5314   39.675   2.2122   40.439   2.1184 -0.7638092 3.062885 
1 1 1   -7  -12    2 o  342.097   7.8837  353.043   12.131  331.150   10.072 21.89294 15.76749 
1 1 1   -7  -12    3 o  213.586   4.7187  222.465   7.4410  204.706   5.8047 17.75870 9.437361 
1 1 1   -7  -12    4 o   89.076   2.0079   90.162   3.2551   87.990   2.3519 2.171448 4.015850 
1 1 1   -7  -12    5 o  179.415   4.9900  180.437   6.9863  178.393   7.1269 2.043472 9.980020 
1 1 1   -7  -12    6 f   97.477   3.2271   98.144   3.8838   96.810   5.1550 1.333755 6.454275 
1 1 1   -7  -12    7 o  185.140   6.4427  185.096   8.4599  185.183   9.7194 -0.8703613E-01 12.88546 
1 1 1   -7  -12    8 o  137.959   4.2406  137.521   5.7470  138.397   6.2371 -0.8765564 8.481138 
1 1 1   -7  -12    9 o  124.102   4.2188  125.579   5.4902  122.626   6.4071 2.953285 8.437586 
1 1 1   -7  -12   10 o  135.627   4.7467  134.703   6.5200  136.551   6.9002 -1.847260 9.493320 
1 1 1   -7  -12   11 o  247.989   9.6900  251.417   12.638  244.560   14.693 6.857590 19.37996 
1 1 1   -7  -12   12 o  126.706   4.1443  134.140   6.1387  119.272   5.5693 14.86816 8.288571 
1 1 1   -7  -12   13 f   59.105   2.4220   59.368   3.2266   58.841   3.6128 0.5267601 4.843926 
1 1 1   -7  -12   14 o   53.804   2.4588   52.868   3.4084   54.740   3.5449 -1.871960 4.917686 
1 1 1   -7  -12   15 o   25.943   3.1833   22.762   4.7866   29.125   4.1978 -6.362165 6.366541 
1 1 1   -7  -12   16 o   69.883   3.1642   82.367   4.2030   57.400   4.7309 24.96710 6.328304 
1 1 1   -7  -12   17 o   54.758   2.3261   53.993   3.2423   55.523   3.3361 -1.529999 4.652111 
1 1 1   -7  -12   18 f   14.661   3.4682   19.319   5.2322   10.002   4.5538 9.316277 6.936391 
1 1 1   -7  -12   19 o   74.843   2.8631   72.020   3.7976   77.667   4.2856 -5.646614 5.726113 
1 1 1   -7  -12   20 o   28.395   3.3006   27.942   4.1380   28.847   5.1433 -0.9050980 6.601237 
1 1 1   -7  -12   21 f   26.424   3.2713   25.229   4.9610   27.618   4.2656 -2.389236 6.542649 
1 1 1   -7  -12   22 o   37.182   2.9440   37.455   3.7002   36.909   4.5801 0.5458908 5.888035 
1 1 1   -7  -12   23 o   13.963   4.0836   13.218   5.4855   14.708   6.0508 -1.490085 8.167178 
1 1 1   -7  -12   24 o   30.455   3.6494   30.836   4.4546   30.074   5.7818 0.7620144 7.298830 
1 1 1   -7  -12   25 o   15.347   4.3901   13.824   5.7459   16.869   6.6388 -3.044880 8.780103 
1 1 1   -7  -12   26 o   18.336   4.8950   18.818   7.0492   17.855   6.7936 0.9626369 9.789964 
1 1 1   -7  -12   27 o   28.589   5.0342   25.525   7.4172   31.652   6.8087 -6.127058 10.06840 
1 1 1   -7  -11    1 o  338.188   8.1775  352.887   12.048  323.489   11.061 29.39801 16.35508 
1 1 1   -7  -11    2 o  202.982   4.9635  206.237   8.0535  199.727   5.8039 6.510086 9.926985 
1 1 1   -7  -11    3 o  284.895   6.6424  283.514   10.879  286.276   7.6250 -2.762024 13.28471 
1 1 1   -7  -11    4 o  232.469   5.4342  231.339   9.0634  233.598   5.9981 -2.258530 10.86842 
1 1 1   -7  -11    5 o   72.784   1.9875   72.253   2.7190   73.315   2.8996 -1.062111 3.975000 
1 1 1   -7  -11    6 o  177.748   4.8747  177.271   6.6612  178.224   7.1190 -0.9523315 9.749477 
1 1 1   -7  -11    7 o  221.859   7.9148  229.878   9.1274  213.839   12.933 16.03871 15.82955 
1 1 1   -7  -11    8 o  179.683   6.1039  189.740   8.6253  169.625   8.6390 20.11517 12.20770 
1 1 1   -7  -11    9 o  185.593   6.4958  187.070   8.4311  184.117   9.8842 2.953491 12.99152 
1 1 1   -7  -11   10 o   34.129   1.8194   34.555   2.5365   33.703   2.6091 0.8516159 3.638883 
1 1 1   -7  -11   11 o   89.899   2.8446   91.269   4.2043   88.530   3.8329 2.738571 5.689268 
1 1 1   -7  -11   12 o   68.879   2.4928   68.159   3.3353   69.600   3.7058 -1.441322 4.985657 
1 1 1   -7  -11   13 o   93.247   3.2149   95.336   5.0229   91.158   4.0142 4.178085 6.429887 
1 1 1   -7  -11   14 o   18.142   3.3307   22.015   4.6843   14.270   4.7361 7.745293 6.661343 
1 1 1   -7  -11   15 o   79.170   3.1391   90.478   4.4926   67.861   4.3855 22.61716 6.278175 
1 1 1   -7  -11   16 o   43.359   2.2752   41.448   3.3085   45.270   3.1240 -3.821415 4.550341 
1 1 1   -7  -11   17 f   59.000   2.4805   58.633   3.4929   59.367   3.5230 -0.7348175 4.961030 
1 1 1   -7  -11   18 o   33.890   2.5655   34.069   3.5630   33.710   3.6921 0.3590431 5.130909 
1 1 1   -7  -11   19 o   14.610   3.7424   17.363   5.4709   11.858   5.1081 5.505496 7.484868 
1 1 1   -7  -11   20 o   17.751   3.9583   19.272   5.5071   16.229   5.6872 3.043001 7.916638 
1 1 1   -7  -11   21 o   48.760   2.7879   50.043   3.5504   47.478   4.2992 2.565617 5.575710 
1 1 1   -7  -11   22 o   38.620   2.9342   39.857   3.6650   37.383   4.5832 2.474255 5.868392 
1 1 1   -7  -11   23 o   19.263   4.1924   18.747   5.8120   19.778   6.0435 -1.031139 8.384707 
1 1 1   -7  -11   24 o   14.221   4.0508   15.443   5.8458   13.000   5.6093 2.443412 8.101689 
1 1 1   -7  -11   25 o   20.222   4.5127   22.149   5.8546   18.296   6.8687 3.852699 9.025299 
1 1 1   -7  -11   26 o   32.394   4.1981   30.394   6.3151   34.394   5.5332 -4.000277 8.396182 
1 1 1   -7  -11   27 o   30.377   4.0379   29.126   4.7803   31.629   6.5090 -2.503168 8.075799 
1 1 1   -7  -11   28 o   17.873   4.5415   18.481   6.0506   17.265   6.7743 1.216108 9.083060 
1 1 1   -7  -10    1 o  170.126   4.1449  169.816   6.9153  170.436   4.5717 -0.6195679 8.289799 
1 1 1   -7  -10    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7  -10    3 o  209.800   4.6890  223.077   7.3075  196.524   5.8778 26.55272 9.378012 
1 1 1   -7  -10    4 f  172.689   4.1420  170.060   6.8157  175.318   4.7085 -5.257355 8.283996 
1 1 1   -7  -10    5 o  213.720   5.9332  213.547   8.3940  213.894   8.3876 -0.3471527 11.86636 
1 1 1   -7  -10    6 o  132.284   3.4919  130.600   4.7233  133.967   5.1444 -3.366760 6.983897 
1 1 1   -7  -10    7 o  140.133   4.1894  146.434   5.7011  133.831   6.1403 12.60194 8.378895 
1 1 1   -7  -10    8 o  124.002   4.0052  123.389   5.8146  124.614   5.5097 -1.225349 8.010390 
1 1 1   -7  -10    9 o  111.195   3.3180  110.538   4.4939  111.852   4.8828 -1.313606 6.636071 
1 1 1   -7  -10   10 o  107.304   3.4400  111.206   4.9574  103.403   4.7705 7.802925 6.879931 
1 1 1   -7  -10   11 o   93.469   3.0546  103.133   4.0523   83.805   4.5717 19.32745 6.109198 
1 1 1   -7  -10   12 o  106.607   3.7680  110.721   5.1572  102.494   5.4949 8.226418 7.535950 
1 1 1   -7  -10   13 o  119.415   3.6736  118.372   5.3322  120.459   5.0545 -2.087044 7.347158 
1 1 1   -7  -10   14 o   94.177   3.3244   94.477   4.5381   93.878   4.8593 0.5999374 6.648882 
1 1 1   -7  -10   15 o   37.150   2.1634   38.671   3.1908   35.628   2.9224 3.043468 4.326846 
1 1 1   -7  -10   16 o   15.524   3.5173   18.764   5.2184   12.283   4.7175 6.480062 7.034677 
1 1 1   -7  -10   17 o   44.780   2.3335   45.258   3.1419   44.302   3.4509 0.9560127 4.666928 
1 1 1   -7  -10   18 o   38.238   2.4078   38.571   3.2574   37.904   3.5467 0.6667976 4.815632 
1 1 1   -7  -10   19 o   49.884   2.5900   59.512   3.1826   40.255   4.0870 19.25742 5.179991 
1 1 1   -7  -10   20 o   75.938   2.9300   77.645   4.3541   74.232   3.9219 3.413780 5.860033 
1 1 1   -7  -10   21 o   74.596   2.9190   77.746   4.3073   71.447   3.9408 6.299019 5.838096 
1 1 1   -7  -10   22 o   11.483   3.5484   11.318   5.0072   11.648   5.0291 -0.3297882 7.096782 
1 1 1   -7  -10   23 o   30.568   3.1938   31.041   4.1046   30.094   4.8944 0.9465237 6.387684 
1 1 1   -7  -10   24 o   17.807   4.2974   18.054   6.0233   17.561   6.1310 0.4925098 8.594707 
1 1 1   -7  -10   25 o   13.489   3.9901   14.916   5.8495   12.062   5.4283 2.854203 7.980176 
1 1 1   -7  -10   26 o   13.152   4.0454   12.531   5.4971   13.773   5.9365 -1.242609 8.090742 
1 1 1   -7  -10   27 o   16.728   5.0651   15.499   6.6165   17.956   7.6709 -2.457523 10.13015 
1 1 1   -7  -10   28 o   17.779   4.8269   18.147   7.1195   17.410   6.5199 0.7371464 9.653787 
1 1 1   -7   -9    1 o  197.914   5.1300  171.975   8.7995  223.853   5.2760 -51.87830 10.25997 
1 1 1   -7   -9    2 o  252.043   5.6424  264.203   8.9408  239.883   6.8854 24.31998 11.28476 
1 1 1   -7   -9    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -9    4 o  117.954   2.8384  118.317   4.7186  117.591   3.1559 0.7254257 5.676744 
1 1 1   -7   -9    5 o  202.084   5.6770  200.736   8.0299  203.431   8.0270 -2.694687 11.35398 
1 1 1   -7   -9    6 o   75.908   2.0878   76.472   2.7864   75.344   3.1099 1.128380 4.175614 
1 1 1   -7   -9    7 o   29.750   1.2491   28.867   1.7895   30.634   1.7433 -1.766973 2.498256 
1 1 1   -7   -9    8 o   51.659   1.9098   52.345   2.5186   50.974   2.8717 1.371387 3.819696 
1 1 1   -7   -9    9 o  106.712   3.4218  110.104   4.8948  103.320   4.7830 6.784378 6.843634 
1 1 1   -7   -9   10 f  189.516   6.3354  203.811   8.9547  175.220   8.9645 28.59096 12.67081 
1 1 1   -7   -9   11 o   81.629   2.6857   85.319   3.8889   77.938   3.7052 7.381065 5.371378 
1 1 1   -7   -9   12 o   66.652   2.1901   68.078   2.9058   65.227   3.2775 2.851227 4.380131 
1 1 1   -7   -9   13 o  111.899   3.4555  109.061   5.2461  114.737   4.4988 -5.676018 6.910979 
1 1 1   -7   -9   14 o  168.586   5.7211  162.918   7.8911  174.254   8.2859 -11.33615 11.44227 
1 1 1   -7   -9   15 o   38.796   2.0668   43.794   2.5280   33.799   3.2704 9.995018 4.133576 
1 1 1   -7   -9   16 o   39.089   2.1284   37.898   3.2276   40.280   2.7754 -2.382454 4.256784 
1 1 1   -7   -9   17 o   49.982   2.4450   58.377   3.4583   41.586   3.4573 16.79185 4.890056 
1 1 1   -7   -9   18 o  143.666   5.3525  145.072   7.9735  142.260   7.1428 2.812531 10.70496 
1 1 1   -7   -9   19 o   43.053   2.1279   42.700   2.7199   43.405   3.2732 -0.7049599 4.255746 
1 1 1   -7   -9   20 o   20.679   3.4794   17.977   5.2121   23.381   4.6106 -5.403969 6.958765 
1 1 1   -7   -9   21 o   63.775   2.5876   65.394   3.4091   62.156   3.8937 3.238140 5.175240 
1 1 1   -7   -9   22 o   24.187   3.2397   28.107   3.5361   20.268   5.4295 7.839350 6.479430 
1 1 1   -7   -9   23 o   16.005   3.9026   13.694   5.0327   18.315   5.9659 -4.621253 7.805143 
1 1 1   -7   -9   24 o   13.961   3.8474   14.698   5.2939   13.224   5.5843 1.473637 7.694819 
1 1 1   -7   -9   25 o   25.206   3.6827   26.548   4.1547   23.865   6.0816 2.682932 7.365307 
1 1 1   -7   -9   26 o   13.232   3.8767   13.529   5.3781   12.934   5.5851 0.5953798 7.753490 
1 1 1   -7   -9   27 o   19.857   4.8421   22.938   7.4344   16.776   6.2058 6.162558 9.684142 
1 1 1   -7   -9   28 o   19.264   4.9529   21.837   7.5721   16.692   6.3865 5.144571 9.905756 
1 1 1   -7   -9   29 o   15.435   4.6214   17.642   7.2076   13.227   5.7863 4.415192 9.242887 
1 1 1   -7   -8    1 o  242.122   7.2944  235.552   10.866  248.691   9.7343 -13.13898 14.58875 
1 1 1   -7   -8    2 o  239.641   5.3550  243.171   8.8631  236.111   6.0124 7.060196 10.70995 
1 1 1   -7   -8    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -8    4 o   87.828   2.0155   88.030   3.2672   87.626   2.3610 0.4037933 4.030979 
1 1 1   -7   -8    5 o  162.639   4.2163  161.900   5.9913  163.378   5.9340 -1.477875 8.432599 
1 1 1   -7   -8    6 o  121.449   3.1942  120.219   4.3542  122.678   4.6746 -2.459740 6.388371 
1 1 1   -7   -8    7 o  110.568   2.8021  109.505   3.9653  111.631   3.9602 -2.125397 5.604148 
1 1 1   -7   -8    8 o  269.204   8.8494  273.870   12.356  264.539   12.672 9.331451 17.69886 
1 1 1   -7   -8    9 o  117.864   3.8030  129.174   4.9420  106.554   5.7818 22.61966 7.606034 
1 1 1   -7   -8   10 o  349.903   12.090  350.957   14.888  348.850   19.052 2.107391 24.17922 
1 1 1   -7   -8   11 o   99.129   3.1542  103.743   4.5995   94.516   4.3174 9.226418 6.308361 
1 1 1   -7   -8   12 o  162.539   5.1712  167.595   6.9347  157.484   7.6729 10.11118 10.34236 
1 1 1   -7   -8   13 o   45.285   1.7702   44.911   2.5885   45.659   2.4153 -0.7483253 3.540323 
1 1 1   -7   -8   14 o  123.288   4.0707  128.085   5.9950  118.490   5.5084 9.595734 8.141417 
1 1 1   -7   -8   15 o  130.574   4.0627  137.268   5.4142  123.881   6.0588 13.38779 8.125449 
1 1 1   -7   -8   16 o   38.837   1.9942   38.935   2.7539   38.738   2.8849 0.1976509 3.988335 
1 1 1   -7   -8   17 f   30.017   2.1231   25.731   2.7218   34.302   3.2590 -8.571388 4.246140 
1 1 1   -7   -8   18 o  103.596   3.5561  106.565   4.8208  100.627   5.2290 5.938599 7.112114 
1 1 1   -7   -8   19 o   58.827   2.0867   54.391   2.9344   63.264   2.9677 -8.872292 4.173497 
1 1 1   -7   -8   20 o   62.868   2.3719   60.813   3.2773   64.923   3.4298 -4.110283 4.743843 
1 1 1   -7   -8   21 o   40.656   2.3084   41.691   2.8251   39.621   3.6517 2.069363 4.616887 
1 1 1   -7   -8   22 o   32.704   2.5211   32.547   3.1025   32.862   3.9748 -0.3157272 5.042295 
1 1 1   -7   -8   23 o   24.155   3.2976   26.772   3.8301   21.539   5.3692 5.232645 6.595282 
1 1 1   -7   -8   24 o   12.525   3.6099   13.649   5.2125   11.401   4.9956 2.248093 7.219826 
1 1 1   -7   -8   25 o   27.327   3.2389   30.041   3.7292   24.614   5.2968 5.427294 6.477875 
1 1 1   -7   -8   26 o   36.481   2.9272   39.905   3.2694   33.058   4.8565 6.847137 5.854465 
1 1 1   -7   -8   27 o   34.822   3.1289   36.499   3.6288   33.146   5.0983 3.352551 6.257809 
1 1 1   -7   -8   28 o   15.519   4.4985   14.047   6.3875   16.991   6.3360 -2.943250 8.996964 
1 1 1   -7   -8   29 o   38.802   4.0620   40.713   6.2295   36.890   5.2148 3.822289 8.124070 
1 1 1   -7   -7    1 o  310.216   14.808  ?   ?   310.216   14.808      ?      ? 
1 1 1   -7   -7    2 o  113.421   3.1865  ?   ?   113.421   3.1865      ?      ? 
1 1 1   -7   -7    3 o   93.561   2.1557   95.204   3.5729   91.918   2.4131 3.286865 4.311480 
1 1 1   -7   -7    4 o   99.570   2.2884  105.968   3.5535   93.173   2.8844 12.79536 4.576761 
1 1 1   -7   -7    5 o   41.478   1.2266   41.097   1.7270   41.859   1.7422 -0.7625999 2.453147 
1 1 1   -7   -7    6 o  283.976   7.5534  287.928   10.465  280.023   10.895 7.904724 15.10673 
1 1 1   -7   -7    7 o  347.616   12.535  ?   ?   347.616   12.535      ?      ? 
1 1 1   -7   -7    8 o  179.022   4.9206  179.826   6.4161  178.219   7.4620 1.607727 9.841146 
1 1 1   -7   -7    9 o  314.730   14.089  314.730   14.089  ?   ?       ?      ? 
1 1 1   -7   -7   10 o  357.940   16.950  357.940   16.950  ?   ?       ?      ? 
1 1 1   -7   -7   11 o  148.503   4.5486  155.454   6.2459  141.553   6.6141 13.90033 9.097130 
1 1 1   -7   -7   12 o  194.650   6.1309  204.951   8.3549  184.349   8.9747 20.60223 12.26173 
1 1 1   -7   -7   13 o   23.156   1.9091   22.882   2.7631   23.429   2.6351 -0.5473022 3.818167 
1 1 1   -7   -7   14 o   98.780   2.8587   95.981   4.2191  101.578   3.8586 -5.597031 5.717460 
1 1 1   -7   -7   15 o   83.373   2.7811   83.168   4.1750   83.577   3.6753 -0.4086304 5.562217 
1 1 1   -7   -7   16 o   52.384   2.0582   48.758   2.7756   56.010   3.0399 -7.251377 4.116439 
1 1 1   -7   -7   17 o   61.246   2.1068   57.913   3.0753   64.578   2.8804 -6.664303 4.213605 
1 1 1   -7   -7   18 o  111.740   3.5859  106.201   5.2817  117.280   4.8517 -11.07896 7.171792 
1 1 1   -7   -7   19 o   86.765   2.8875   90.235   3.9865   83.295   4.1784 6.940575 5.775056 
1 1 1   -7   -7   20 o   81.673   2.8697   78.238   3.9790   85.107   4.1362 -6.869141 5.739403 
1 1 1   -7   -7   21 o   53.176   2.3107   53.755   2.9988   52.597   3.5163 1.158089 4.621393 
1 1 1   -7   -7   22 o   27.081   2.7400   25.640   3.8975   28.522   3.8523 -2.881887 5.480078 
1 1 1   -7   -7   23 o   43.889   2.0044   43.346   2.8436   44.432   2.8258 -1.085815 4.008840 
1 1 1   -7   -7   24 o   10.810   3.2559   10.233   4.3350   11.388   4.8592 -1.154920 6.511884 
1 1 1   -7   -7   25 o   17.608   3.8300   17.670   5.0767   17.545   5.7361 0.1252327 7.660021 
1 1 1   -7   -7   26 o   39.192   2.7147   39.706   3.4322   38.678   4.2071 1.027950 5.429476 
1 1 1   -7   -7   27 o   15.188   3.6010   9.9106   4.6386   20.465   5.5094 -10.55482 7.202096 
1 1 1   -7   -7   28 o   35.391   3.9323   34.088   6.3262   36.694   4.6726 -2.606159 7.864699 
1 1 1   -7   -7   29 o   40.032   3.8220   44.159   5.5289   35.904   5.2785 8.255169 7.644079 
1 1 1   -7   -7   30 o   17.594   4.5362   14.226   5.9810   20.962   6.8217 -6.736616 9.072404 
1 1 1   -7   -6    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -6    2 o  145.099   3.7253  139.730   6.3292  150.467   3.9311 -10.73682 7.450621 
1 1 1   -7   -6    3 o  184.052   4.9452  ?   ?   184.052   4.9452      ?      ? 
1 1 1   -7   -6    4 o  218.601   7.8742  218.601   7.8742  ?   ?       ?      ? 
1 1 1   -7   -6    5 o  209.665   5.2999  209.366   7.4513  209.963   7.5389 -0.5967865 10.59982 
1 1 1   -7   -6    6 o  152.269   4.0349  153.019   5.5540  151.519   5.8544 1.500137 8.069709 
1 1 1   -7   -6    7 o  264.655   6.8668  263.770   9.9123  265.539   9.5057 -1.769714 13.73359 
1 1 1   -7   -6    8 f  203.635   5.1387  197.314   7.3272  209.957   7.2067 -12.64291 10.27739 
1 1 1   -7   -6    9 o  186.460   5.3852  192.020   7.6810  180.900   7.5501 11.11989 10.77040 
1 1 1   -7   -6   10 o  151.832   5.0491  171.060   7.2745  132.603   7.0039 38.45708 10.09818 
1 1 1   -7   -6   11 o  118.872   3.5204  117.888   4.9092  119.855   5.0472 -1.966980 7.040896 
1 1 1   -7   -6   12 f  196.586   6.1509  202.761   9.1280  190.411   8.2471 12.34915 12.30184 
1 1 1   -7   -6   13 o  197.707   5.8025  190.855   8.4196  204.559   7.9866 -13.70343 11.60496 
1 1 1   -7   -6   14 o  115.776   3.8700  119.993   5.7551  111.558   5.1754 8.434700 7.739938 
1 1 1   -7   -6   15 o  117.807   3.9878  127.384   5.5122  108.229   5.7642 19.15461 7.975620 
1 1 1   -7   -6   16 o   61.010   2.1241   60.854   2.9780   61.165   3.0297 -0.3111267 4.248208 
1 1 1   -7   -6   17 o  117.548   3.7187  113.396   5.6075  121.701   4.8858 -8.304909 7.437444 
1 1 1   -7   -6   18 o  154.922   5.7673  181.768   7.7476  128.075   8.5451 53.69295 11.53453 
1 1 1   -7   -6   19 f   67.061   2.4210   66.589   3.5101   67.533   3.3353 -0.9436340 4.842022 
1 1 1   -7   -6   20 f   97.698   3.2897   98.250   4.6283   97.146   4.6764 1.103798 6.579498 
1 1 1   -7   -6   21 o   76.753   2.5648   79.406   3.4894   74.099   3.7598 5.307137 5.129509 
1 1 1   -7   -6   22 o   48.198   2.2297   49.029   2.8942   47.366   3.3927 1.663109 4.459437 
1 1 1   -7   -6   23 o   82.622   2.9322   83.842   3.8374   81.402   4.4345 2.440193 5.864314 
1 1 1   -7   -6   24 o   26.733   2.9898   25.756   4.2718   27.711   4.1842 -1.955465 5.979595 
1 1 1   -7   -6   25 o   28.691   3.1011   27.241   4.3523   30.140   4.4186 -2.899282 6.202157 
1 1 1   -7   -6   26 o   18.856   3.9344   14.687   5.6251   23.026   5.5022 -8.339487 7.868707 
1 1 1   -7   -6   27 o   21.151   3.2582   25.104   4.6605   17.199   4.5544 7.904972 6.516367 
1 1 1   -7   -6   28 o   29.623   4.8494   30.052   6.5417   29.194   7.1606 0.8582211 9.698836 
1 1 1   -7   -6   29 o   18.271   5.1190   17.946   6.9991   18.596   7.4718 -0.6499844 10.23792 
1 1 1   -7   -6   30 o   20.505   5.0052   20.068   6.1861   20.942   7.8701 -0.8744221 10.01035 
1 1 1   -7   -5    1 o  152.239   4.2328  144.297   5.8479  160.182   6.1211 -15.88466 8.465522 
1 1 1   -7   -5    2 o  207.449   6.0953  203.762   10.608  211.136   6.0069 -7.373779 12.19059 
1 1 1   -7   -5    3 o   83.421   2.1164  ?   ?    83.421   2.1164      ?      ? 
1 1 1   -7   -5    4 f   76.580   2.0320  ?   ?    76.580   2.0320      ?      ? 
1 1 1   -7   -5    5 o   89.234   1.9438   90.300   2.6754   88.168   2.8206 2.132057 3.887584 
1 1 1   -7   -5    6 o  105.199   2.5919  104.572   3.6564  105.827   3.6746 -1.255043 5.183873 
1 1 1   -7   -5    7 o  210.116   7.6991  210.116   7.6991  ?   ?       ?      ? 
1 1 1   -7   -5    8 o  297.455   11.173  297.455   11.173  ?   ?       ?      ? 
1 1 1   -7   -5    9 o  172.810   7.1647  172.810   7.1647  ?   ?       ?      ? 
1 1 1   -7   -5   10 o  143.496   6.3487  143.496   6.3487  ?   ?       ?      ? 
1 1 1   -7   -5   11 o  102.743   3.3376  106.323   4.9174   99.164   4.5141 7.158730 6.675168 
1 1 1   -7   -5   12 o   83.641   2.7864   86.029   3.5988   81.253   4.2550 4.775513 5.572857 
1 1 1   -7   -5   13 f   84.427   2.8191   84.723   4.0390   84.131   3.9340 0.5919418 5.638278 
1 1 1   -7   -5   14 o   75.551   2.8761   88.848   3.6562   62.253   4.4408 26.59421 5.752265 
1 1 1   -7   -5   15 o  107.871   3.6560  108.868   4.9639  106.875   5.3688 1.993202 7.311944 
1 1 1   -7   -5   16 o  114.399   3.1608  115.087   4.2006  113.712   4.7242 1.374939 6.321653 
1 1 1   -7   -5   17 o  135.698   3.9852  135.743   5.6743  135.654   5.5973 0.8886719E-01 7.970366 
1 1 1   -7   -5   18 o  138.159   4.0776  141.627   5.6328  134.690   5.8973 6.936859 8.155124 
1 1 1   -7   -5   19 o   67.767   2.1675   67.750   2.8219   67.783   3.2907 -0.3324127E-01 4.334944 
1 1 1   -7   -5   20 o   75.578   2.3475   74.135   2.9714   77.021   3.6352 -2.885338 4.695059 
1 1 1   -7   -5   21 o   93.389   2.8287   92.289   3.7433   94.489   4.2418 -2.199707 5.657306 
1 1 1   -7   -5   22 o   71.930   2.3916   69.767   3.2036   74.093   3.5518 -4.326073 4.783180 
1 1 1   -7   -5   23 o   97.894   3.3607   96.104   4.6066   99.684   4.8945 -3.579903 6.721409 
1 1 1   -7   -5   24 o   62.472   2.7062   64.432   3.5928   60.512   4.0478 3.920090 5.412352 
1 1 1   -7   -5   25 o   44.493   2.4231   46.511   3.1895   42.474   3.6486 4.037231 4.846120 
1 1 1   -7   -5   26 f   63.329   2.9428   63.232   3.7881   63.426   4.5046 -0.1934433 5.885677 
1 1 1   -7   -5   27 o   28.193   3.2052   24.332   5.3322   32.055   3.5582 -7.722656 6.410377 
1 1 1   -7   -5   28 o   55.412   3.0859   57.459   4.6162   53.366   4.0967 4.092800 6.171895 
1 1 1   -7   -5   29 o   35.854   3.7112   38.729   5.4251   32.979   5.0656 5.749874 7.422445 
1 1 1   -7   -5   30 f   14.618   4.1611   15.524   5.8979   13.711   5.8714 1.813669 8.322196 
1 1 1   -7   -5   31 o   16.132   4.5705   14.055   6.4007   18.209   6.5259 -4.154510 9.140913 
1 1 1   -7   -4    1 o   29.581   1.0466   26.977   1.5563   32.186   1.3999 -5.209850 2.093275 
1 1 1   -7   -4    2 o  112.271   3.2697  104.078   5.3329  120.463   3.7848 -16.38511 6.539460 
1 1 1   -7   -4    3 o  101.181   4.3311  ?   ?   101.181   4.3311      ?      ? 
1 1 1   -7   -4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -4    7 o  175.311   6.0396  175.311   6.0396  ?   ?       ?      ? 
1 1 1   -7   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -4    9 o  170.865   5.3708  170.257   6.6065  171.473   8.4696 -1.216080 10.74154 
1 1 1   -7   -4   10 o  327.209   15.122  327.209   15.122  ?   ?       ?      ? 
1 1 1   -7   -4   11 o  200.107   5.4850  207.221   7.6097  192.992   7.9015 14.22893 10.97000 
1 1 1   -7   -4   12 o  175.815   6.6900  175.815   6.6900  ?   ?       ?      ? 
1 1 1   -7   -4   13 o   82.727   2.7010   93.225   3.5498   72.230   4.0718 20.99546 5.401951 
1 1 1   -7   -4   14 o  165.633   6.5302  ?   ?   165.633   6.5302      ?      ? 
1 1 1   -7   -4   15 o   88.093   2.9829   78.599   4.9518   97.587   3.3273 -18.98825 5.965786 
1 1 1   -7   -4   16 o  132.036   4.3584  147.396   5.9895  116.676   6.3330 30.71951 8.716719 
1 1 1   -7   -4   17 o  102.445   3.1774  103.921   4.4130  100.968   4.5725 2.953468 6.354714 
1 1 1   -7   -4   18 o   17.377   3.0959   18.054   4.3580   16.700   4.3984 1.353643 6.191758 
1 1 1   -7   -4   19 o   38.621   2.2091   33.471   3.4285   43.770   2.7866 -10.29937 4.418111 
1 1 1   -7   -4   20 o  109.312   3.9484   99.341   6.7383  119.282   4.1177 -19.94090 7.896820 
1 1 1   -7   -4   21 o   75.922   4.1337  ?   ?    75.922   4.1337      ?      ? 
1 1 1   -7   -4   22 o   28.121   2.8780   25.660   4.5904   30.582   3.4728 -4.921776 5.756021 
1 1 1   -7   -4   23 o   83.845   2.8831   86.056   3.5857   81.634   4.5158 4.422180 5.766236 
1 1 1   -7   -4   24 o   12.768   3.6549   14.008   5.4088   11.529   4.9171 2.479735 7.309803 
1 1 1   -7   -4   25 o   21.602   3.4287   19.225   4.6238   23.978   5.0640 -4.753918 6.857388 
1 1 1   -7   -4   26 o   57.704   2.5419   55.315   3.5630   60.092   3.6263 -4.776672 5.083806 
1 1 1   -7   -4   27 o   59.598   2.6662   61.619   3.6246   57.578   3.9112 4.040874 5.332470 
1 1 1   -7   -4   28 o   37.481   2.5647   38.439   3.8899   36.522   3.3437 1.916466 5.129440 
1 1 1   -7   -4   29 o   36.970   2.8644   35.865   3.9355   38.074   4.1629 -2.208439 5.728700 
1 1 1   -7   -4   30 o   26.324   5.0757   25.942   8.4812   26.706   5.5786 -0.7637939 10.15142 
1 1 1   -7   -4   31 o   14.601   4.5370   15.120   6.8686   14.082   5.9296 1.038089 9.074026 
1 1 1   -7   -3    1 o  232.545   6.7803  224.813   10.277  240.278   8.8479 -15.46567 13.56067 
1 1 1   -7   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -3    8 o  197.721   7.1247  197.721   7.1247  ?   ?       ?      ? 
1 1 1   -7   -3    9 o   50.375   1.5788   52.945   1.8614   47.805   2.5505 5.140083 3.157522 
1 1 1   -7   -3   10 o   99.207   3.2463   83.318   4.6062  115.096   4.5757 -31.77815 6.492571 
1 1 1   -7   -3   11 o  140.053   4.1421  134.418   5.4977  145.689   6.1971 -11.27057 8.284286 
1 1 1   -7   -3   12 o  194.227   9.5058  194.227   9.5058  ?   ?       ?      ? 
1 1 1   -7   -3   13 o   75.331   2.5967   80.883   3.4183   69.780   3.9098 11.10320 5.193424 
1 1 1   -7   -3   14 o   83.342   2.8285   77.835   4.2187   88.849   3.7687 -11.01388 5.656920 
1 1 1   -7   -3   15 o  101.613   3.0468   86.260   4.6636  116.965   3.9221 -30.70466 6.093635 
1 1 1   -7   -3   16 o  128.307   4.0431  128.264   5.7243  128.351   5.7114 -0.8682251E-01 8.086267 
1 1 1   -7   -3   17 f  142.655   4.7864  129.319   7.0724  155.990   6.4513 -26.67131 9.572778 
1 1 1   -7   -3   18 o   22.507   2.2611   23.878   3.3066   21.136   3.0849 2.741461 4.522210 
1 1 1   -7   -3   19 o   79.607   2.6429   74.929   3.9699   84.286   3.4898 -9.356728 5.285703 
1 1 1   -7   -3   20 f   58.906   2.1206   58.825   3.1115   58.988   2.8822 -0.1622925 4.241258 
1 1 1   -7   -3   21 o  103.992   4.2125   86.717   5.5277  121.267   6.3581 -34.54971 8.424969 
1 1 1   -7   -3   22 o  121.050   4.1540  125.429   4.9781  116.671   6.6515 8.757202 8.308054 
1 1 1   -7   -3   23 o   37.825   2.3422   37.642   3.5133   38.008   3.0983 -0.3653336 4.684330 
1 1 1   -7   -3   24 o   17.565   3.5426   17.019   4.8070   18.112   5.2051 -1.092403 7.085197 
1 1 1   -7   -3   25 o   65.096   2.3736   64.581   3.1548   65.611   3.5473 -1.030205 4.747254 
1 1 1   -7   -3   26 o   72.520   2.9860   72.073   4.1951   72.966   4.2504 -0.8929062 5.972016 
1 1 1   -7   -3   27 o   38.129   2.9486   32.178   4.3152   44.080   4.0194 -11.90192 5.897156 
1 1 1   -7   -3   28 o   12.246   3.6607   11.070   4.8918   13.422   5.4473 -2.351439 7.321419 
1 1 1   -7   -3   29 o   18.365   4.8382   18.016   7.5819   18.715   6.0123 -0.6987133 9.676444 
1 1 1   -7   -3   30 o   33.341   3.8927   22.686   6.4071   43.996   4.4227 -21.30964 7.785370 
1 1 1   -7   -3   31 o   35.213   4.1725   36.068   4.5738   34.358   6.9799 1.710144 8.344956 
1 1 1   -7   -2    1 o  141.457   3.6637  143.793   5.1581  139.122   5.2041 4.671066 7.327304 
1 1 1   -7   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -2    3 o  141.545   3.9165  133.304   5.8440  149.786   5.2158 -16.48248 7.833087 
1 1 1   -7   -2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -2    7 f   75.892   2.6269   77.015   3.7214   74.769   3.7085 2.246414 5.253767 
1 1 1   -7   -2    8 o  254.146   9.5618  ?   ?   254.146   9.5618      ?      ? 
1 1 1   -7   -2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -2   11 o  130.422   3.7945  121.804   5.5138  139.040   5.2144 -17.23537 7.588929 
1 1 1   -7   -2   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -2   13 o  102.388   5.6045  ?   ?   102.388   5.6045      ?      ? 
1 1 1   -7   -2   14 o   41.403   1.4929   42.753   2.0494   40.053   2.1715 2.699615 2.985835 
1 1 1   -7   -2   15 o   89.824   3.3559   82.235   4.2440   97.414   5.1996 -15.17870 6.711741 
1 1 1   -7   -2   16 o  240.156   9.2552  ?   ?   240.156   9.2552      ?      ? 
1 1 1   -7   -2   17 o   60.265   2.3156   42.327   3.8833   78.203   2.5233 -35.87540 4.631146 
1 1 1   -7   -2   18 o  100.725   4.0521   66.033   6.1884  135.417   5.2329 -69.38395 8.104245 
1 1 1   -7   -2   19 o   37.585   2.0833   27.721   3.5045   47.449   2.2537 -19.72795 4.166615 
1 1 1   -7   -2   20 o  135.205   4.2701  112.728   6.4205  157.681   5.6314 -44.95248 8.540173 
1 1 1   -7   -2   21 o  134.302   4.2979  122.450   6.5023  146.155   5.6221 -23.70541 8.595800 
1 1 1   -7   -2   22 o   83.133   2.7927   89.933   3.6447   76.333   4.2323 13.60062 5.585386 
1 1 1   -7   -2   23 o   66.642   2.4382   66.490   3.3118   66.794   3.5794 -0.3035889 4.876434 
1 1 1   -7   -2   24 o   53.858   2.3129   51.895   3.1219   55.822   3.4134 -3.926876 4.625733 
1 1 1   -7   -2   25 o  105.545   3.6402  104.584   5.9401  106.507   4.2095 -1.922752 7.280426 
1 1 1   -7   -2   26 o   65.728   2.8287   64.126   4.1511   67.330   3.8437 -3.204353 5.657320 
1 1 1   -7   -2   27 o   17.989   3.6860   14.035   5.3267   21.943   5.0962 -7.907845 7.371922 
1 1 1   -7   -2   28 o   20.719   3.4878   13.188   5.2041   28.250   4.6451 -15.06190 6.975630 
1 1 1   -7   -2   29 o   30.051   3.2254   24.585   4.8951   35.517   4.2014 -10.93283 6.450847 
1 1 1   -7   -2   30 o   23.330   4.2116   25.433   6.0293   21.227   5.8820 4.205984 8.423199 
1 1 1   -7   -2   31 o   14.239   4.1928   15.414   6.2641   13.063   5.5750 2.350373 8.385636 
1 1 1   -7   -2   32 o   22.733   5.5916   22.309   8.7645   23.158   6.9460 -0.8490086 11.18318 
1 1 1   -7   -1    1 f  251.309   9.3536  ?   ?   251.309   9.3536      ?      ? 
1 1 1   -7   -1    2 o   74.506   1.9581   76.081   2.6923   72.931   2.8439 3.149231 3.916103 
1 1 1   -7   -1    3 o   82.014   2.0978   81.077   2.9731   82.951   2.9603 -1.874420 4.195571 
1 1 1   -7   -1    4 o  148.901   3.8959  148.594   5.6953  149.207   5.3176 -0.6126556 7.791895 
1 1 1   -7   -1    5 o  223.233   7.9831  ?   ?   223.233   7.9831      ?      ? 
1 1 1   -7   -1    6 o  127.447   4.5457  127.447   4.5457  ?   ?       ?      ? 
1 1 1   -7   -1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   -1    9 o  190.380   5.2838  185.869   7.6658  194.891   7.2738 -9.021622 10.56750 
1 1 1   -7   -1   10 o   24.942   1.7135  ?   ?    24.942   1.7135      ?      ? 
1 1 1   -7   -1   11 o   82.446   3.2765   56.071   5.0862  108.820   4.1319 -52.74877 6.552959 
1 1 1   -7   -1   12 o  229.363   11.346  229.363   11.346  ?   ?       ?      ? 
1 1 1   -7   -1   13 o  160.373   6.9780  160.373   6.9780  ?   ?       ?      ? 
1 1 1   -7   -1   14 o  120.247   3.6680  125.349   5.1205  115.144   5.2532 10.20502 7.335971 
1 1 1   -7   -1   15 o   75.341   2.3776   77.180   3.1007   73.501   3.6052 3.678993 4.755243 
1 1 1   -7   -1   16 o   89.834   3.0418   95.149   3.9400   84.519   4.6353 10.62991 6.083616 
1 1 1   -7   -1   17 f   82.107   3.8432   46.591   6.1394  117.622   4.6249 -71.03110 7.686447 
1 1 1   -7   -1   18 o   88.008   2.9994   85.759   4.5276   90.257   3.9354 -4.497688 5.998857 
1 1 1   -7   -1   19 o   65.141   2.5444   48.037   4.1385   82.244   2.9612 -34.20667 5.088820 
1 1 1   -7   -1   20 f   31.925   2.4114   32.264   3.9169   31.586   2.8138 0.6785088 4.822782 
1 1 1   -7   -1   21 o   95.513   3.2081   88.404   5.1925  102.623   3.7692 -14.21909 6.416295 
1 1 1   -7   -1   22 o  155.482   4.9233  157.021   7.1718  153.942   6.7468 3.078201 9.846501 
1 1 1   -7   -1   23 o   43.079   2.2189   37.121   3.3666   49.036   2.8914 -11.91484 4.437815 
1 1 1   -7   -1   24 o   19.358   2.8870   10.525   4.4472   28.191   3.6827 -17.66547 5.774017 
1 1 1   -7   -1   25 o   41.490   3.3442   16.961   5.9453   66.020   3.0642 -49.05901 6.688475 
1 1 1   -7   -1   26 o   18.852   2.8895   8.9167   4.1310   28.787   4.0413 -19.86995 5.779049 
1 1 1   -7   -1   27 o   37.696   3.4055   20.420   5.6865   54.971   3.7489 -34.55025 6.811090 
1 1 1   -7   -1   28 o   23.546   3.5030   13.900   5.4493   33.192   4.4032 -19.29158 7.005945 
1 1 1   -7   -1   29 o   21.424   3.4920   11.715   5.0865   31.132   4.7858 -19.41653 6.984003 
1 1 1   -7   -1   30 o   14.051   3.8888   10.874   4.9397   17.229   6.0074 -6.354230 7.777511 
1 1 1   -7   -1   31 o   26.417   3.3983   12.278   5.3763   40.557   4.1581 -28.27855 6.796594 
1 1 1   -7   -1   32 o   22.523   4.1194   16.077   6.0962   28.969   5.5420 -12.89268 8.238759 
1 1 1   -7    0    1 o  191.168   7.9131  ?   ?   191.168   7.9131      ?      ? 
1 1 1   -7    0    2 o   53.824   1.4854   53.102   2.1251   54.547   2.0761 -1.444313 2.970885 
1 1 1   -7    0    3 o  135.991   3.8594  136.615   5.4295  135.367   5.4864 1.248016 7.718791 
1 1 1   -7    0    4 o  194.527   5.5945  196.419   7.8456  192.635   7.9774 3.783615 11.18891 
1 1 1   -7    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0    8 o  121.987   2.9703  121.041   4.2695  122.932   4.1305 -1.890358 5.940513 
1 1 1   -7    0    9 o  119.283   3.0676  111.330   3.8300  127.237   4.7928 -15.90728 6.135150 
1 1 1   -7    0   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    0   12 o  199.271   6.0693  205.222   8.6811  193.321   8.4845 11.90117 12.13866 
1 1 1   -7    0   13 o   32.079   2.5500   10.954   4.2201   53.204   2.8638 -42.24941 5.100093 
1 1 1   -7    0   14 o  119.193   3.4892  120.376   5.0174  118.010   4.8503 2.365967 6.978462 
1 1 1   -7    0   15 o   51.928   1.7711   51.275   2.6595   52.580   2.3398 -1.304741 3.542249 
1 1 1   -7    0   16 o  121.687   4.0777  111.888   5.9641  131.486   5.5625 -19.59814 8.155474 
1 1 1   -7    0   17 f   99.421   4.5935  ?   ?    99.421   4.5935      ?      ? 
1 1 1   -7    0   18 o   47.011   2.8747   23.993   5.0677   70.028   2.7157 -46.03455 5.749444 
1 1 1   -7    0   19 o   21.652   2.6042   18.641   4.2021   24.663   3.0772 -6.022749 5.208322 
1 1 1   -7    0   20 o   51.839   1.9968   53.690   2.7407   49.988   2.9049 3.702095 3.993670 
1 1 1   -7    0   21 o   54.825   3.8176   21.129   6.8247   88.521   3.4236 -67.39153 7.635265 
1 1 1   -7    0   22 o   56.258   2.1738   56.163   3.2205   56.354   2.9207 -0.1918983 4.347652 
1 1 1   -7    0   23 o  134.429   8.5331   57.709   15.312  211.148   7.5374 -153.4389 17.06629 
1 1 1   -7    0   24 o  104.510   3.5604  105.224   4.9577  103.795   5.1116 1.428665 7.120882 
1 1 1   -7    0   25 o   87.587   3.7889   80.979   6.0618   94.194   4.5472 -13.21499 7.577770 
1 1 1   -7    0   26 o   35.002   2.8773   23.814   4.7202   46.191   3.2918 -22.37740 5.754668 
1 1 1   -7    0   27 o   26.540   3.0687   11.653   5.0588   41.427   3.4750 -29.77365 6.137362 
1 1 1   -7    0   28 o   27.670   3.4870   25.848   5.3040   29.493   4.5280 -3.644384 6.973916 
1 1 1   -7    0   29 o   17.546   3.9929   19.334   5.5423   15.759   5.7495 3.575684 7.985874 
1 1 1   -7    0   30 o   13.413   3.9911   12.120   5.2714   14.706   5.9940 -2.586416 7.982198 
1 1 1   -7    0   31 o   16.043   4.3291   15.339   6.0080   16.746   6.2345 -1.407543 8.658188 
1 1 1   -7    0   32 o   31.544   3.5251   31.102   4.6606   31.987   5.2901 -0.8852425 7.050259 
1 1 1   -7    1    1 o   9.5895   1.8772   12.217   2.5089   6.9616   2.7931 5.255779 3.754437 
1 1 1   -7    1    2 o  235.486   6.5980  235.417   9.7072  235.554   8.9388 -0.1371307 13.19594 
1 1 1   -7    1    3 o   80.389   2.3395   80.255   3.2872   80.523   3.3298 -0.2680283 4.679014 
1 1 1   -7    1    4 o   94.084   2.6317   94.342   3.5529   93.826   3.8832 0.5154343 5.263343 
1 1 1   -7    1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1    6 o  176.530   4.0518  179.748   4.6029  173.312   6.6695 6.435486 8.103643 
1 1 1   -7    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    1   10 o   19.680   1.0662   19.523   1.3162   19.837   1.6778 -0.3143215 2.132462 
1 1 1   -7    1   11 o   68.024   3.0788  ?   ?    68.024   3.0788      ?      ? 
1 1 1   -7    1   12 o  152.676   4.4405  162.684   6.1492  142.669   6.4077 20.01576 8.880960 
1 1 1   -7    1   13 o   20.172   2.0304   11.988   3.5655   28.357   1.9435 -16.36894 4.060818 
1 1 1   -7    1   14 o   88.473   4.4287   88.473   4.4287  ?   ?       ?      ? 
1 1 1   -7    1   15 o   51.600   1.8085   51.923   2.5651   51.277   2.5502 0.6454201 3.617090 
1 1 1   -7    1   16 o   86.971   2.4723   85.201   3.3816   88.741   3.6074 -3.540215 4.944546 
1 1 1   -7    1   17 o   20.166   2.2900   11.111   3.9224   29.222   2.3647 -18.11122 4.580098 
1 1 1   -7    1   18 o   98.866   3.2380  101.287   4.5237   96.444   4.6340 4.843056 6.475925 
1 1 1   -7    1   19 o  132.358   4.5932  106.215   7.1124  158.501   5.8141 -52.28598 9.186460 
1 1 1   -7    1   20 o  173.657   6.1142  126.578   9.9453  220.735   7.1152 -94.15747 12.22847 
1 1 1   -7    1   21 o  202.787   6.7584  176.201   10.005  229.373   9.0891 -53.17273 13.51684 
1 1 1   -7    1   22 o  135.635   4.0694  139.846   5.5251  131.425   5.9760 8.421371 8.138715 
1 1 1   -7    1   23 o   65.297   2.6331   63.096   4.1303   67.499   3.2671 -4.403088 5.266194 
1 1 1   -7    1   24 f   46.819   2.3160   39.148   3.4014   54.489   3.1444 -15.34107 4.632098 
1 1 1   -7    1   25 o   53.311   2.4905   55.115   3.3332   51.507   3.7014 3.607689 4.981043 
1 1 1   -7    1   26 o   12.436   3.3686   11.799   5.0465   13.074   4.4634 -1.274906 6.737158 
1 1 1   -7    1   27 o   24.728   3.0656   11.558   5.0137   37.899   3.5292 -26.34096 6.131273 
1 1 1   -7    1   28 o   14.138   3.8893   15.139   5.7508   13.138   5.2380 2.000945 7.778684 
1 1 1   -7    1   29 o   22.642   3.4912   22.716   6.0161   22.567   3.5442 0.1487732 6.982497 
1 1 1   -7    1   30 f   24.733   3.5577   12.971   5.7608   36.495   4.1765 -23.52436 7.115484 
1 1 1   -7    1   31 o   31.907   5.3406   31.671   9.3438   32.143   5.1753 -0.4726868 10.68129 
1 1 1   -7    1   32 o   41.610   3.1871   43.580   4.2152   39.640   4.7816 3.939941 6.374276 
1 1 1   -7    2    1 o   59.873   1.7003   61.468   2.2329   58.277   2.5648 3.190910 3.400636 
1 1 1   -7    2    2 o  136.912   3.5567  138.245   4.9306  135.578   5.1273 2.666580 7.113356 
1 1 1   -7    2    3 o  264.957   7.5376  263.209   11.100  266.706   10.201 -3.497803 15.07524 
1 1 1   -7    2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2    7 o  118.594   2.8895  115.323   3.3259  121.865   4.7260 -6.541138 5.778953 
1 1 1   -7    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2   10 o  210.839   5.6063  204.881   8.1196  216.798   7.7327 -11.91740 11.21257 
1 1 1   -7    2   11 o  198.290   5.9831  221.838   7.8102  174.742   9.0659 47.09605 11.96614 
1 1 1   -7    2   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    2   13 o  111.409   3.6799  107.290   5.1506  115.528   5.2572 -8.237747 7.359825 
1 1 1   -7    2   14 o   55.895   3.7682   17.569   6.9150   94.221   2.9965 -76.65158 7.536378 
1 1 1   -7    2   15 o   99.483   5.9098   47.529   10.318  151.437   5.7649 -103.9083 11.81952 
1 1 1   -7    2   16 o   43.328   1.9375   44.624   2.6235   42.032   2.8519 2.591599 3.875035 
1 1 1   -7    2   17 o  110.740   3.4174  108.715   4.8919  112.764   4.7734 -4.048752 6.834865 
1 1 1   -7    2   18 o  176.892   5.1576  169.936   7.8501  183.848   6.6917 -13.91225 10.31514 
1 1 1   -7    2   19 o   94.158   5.5810   43.804   9.9973  144.512   4.9642 -100.7079 11.16197 
1 1 1   -7    2   20 o  103.710   3.8074  119.742   5.8144   87.678   4.9170 32.06456 7.614743 
1 1 1   -7    2   21 o   45.136   2.0744   48.305   2.9334   41.967   2.9338 6.338341 4.148707 
1 1 1   -7    2   22 o   76.490   2.7218   74.755   3.9083   78.224   3.7891 -3.469940 5.443534 
1 1 1   -7    2   23 o   25.013   2.7719   22.816   4.4239   27.210   3.3409 -4.394302 5.543716 
1 1 1   -7    2   24 o   50.693   2.5978   54.091   3.8276   47.296   3.5134 6.795204 5.195620 
1 1 1   -7    2   25 o   53.772   3.9246   24.450   6.9500   83.094   3.6479 -58.64395 7.849159 
1 1 1   -7    2   26 o   43.920   2.4859   41.054   3.6705   46.786   3.3534 -5.731327 4.971735 
1 1 1   -7    2   27 o   26.805   3.2104   13.600   5.3947   40.009   3.4817 -26.40863 6.420718 
1 1 1   -7    2   28 o   28.260   3.3376   26.847   5.4191   29.674   3.8975 -2.827074 6.675144 
1 1 1   -7    2   29 o   25.547   3.0896   11.902   5.3531   39.191   3.0864 -27.28922 6.179101 
1 1 1   -7    2   30 o   14.212   4.1396   17.177   6.6373   11.247   4.9488 5.930390 8.279174 
1 1 1   -7    2   31 o   26.114   4.2097   18.658   7.1372   33.569   4.4662 -14.91096 8.419408 
1 1 1   -7    2   32 o   12.780   3.9813   14.350   6.1548   11.211   5.0518 3.138847 7.962585 
1 1 1   -7    3    1 o  130.436   3.7009  133.380   5.0676  127.492   5.3949 5.887192 7.401717 
1 1 1   -7    3    2 o  249.828   10.205  ?   ?   249.828   10.205      ?      ? 
1 1 1   -7    3    3 o  364.686   20.764  364.686   20.764  ?   ?       ?      ? 
1 1 1   -7    3    4 o  135.174   3.7343  135.254   5.6442  135.095   4.8913 0.1596069 7.468671 
1 1 1   -7    3    5 o  118.046   3.2928  117.280   4.8272  118.812   4.4799 -1.532578 6.585673 
1 1 1   -7    3    6 o  201.213   5.1393  203.123   5.7915  199.303   8.4917 3.820587 10.27862 
1 1 1   -7    3    7 o  106.738   2.4536  107.588   2.9450  105.888   3.9253 1.699936 4.907197 
1 1 1   -7    3    8 o  197.870   7.9567  197.870   7.9567  ?   ?       ?      ? 
1 1 1   -7    3    9 o  224.876   6.8339  224.876   6.8339  ?   ?       ?      ? 
1 1 1   -7    3   10 o  105.713   3.5095  110.029   4.4115  101.397   5.4594 8.631828 7.019008 
1 1 1   -7    3   11 o   16.931   1.4980   13.604   2.2574   20.258   1.9699 -6.653720 2.996017 
1 1 1   -7    3   12 o  102.675   2.6801  103.502   3.3637  101.849   4.1734 1.652512 5.360156 
1 1 1   -7    3   13 o  141.908   3.7771  135.941   4.4538  147.875   6.1016 -11.93404 7.554190 
1 1 1   -7    3   14 o  328.029   13.832  328.029   13.832  ?   ?       ?      ? 
1 1 1   -7    3   15 o  221.933   9.9730  ?   ?   221.933   9.9730      ?      ? 
1 1 1   -7    3   16 o   83.226   5.5774   26.168   10.243  140.285   4.4169 -114.1172 11.15476 
1 1 1   -7    3   17 o   35.016   1.6940   33.956   2.3564   36.077   2.4343 -2.121140 3.388007 
1 1 1   -7    3   18 o   39.101   1.7962   39.812   2.4531   38.391   2.6244 1.421165 3.592380 
1 1 1   -7    3   19 o   72.350   2.2782   74.206   3.2144   70.494   3.2293 3.711311 4.556403 
1 1 1   -7    3   20 o   47.010   3.3594   15.818   6.0535   78.202   2.9152 -62.38433 6.718894 
1 1 1   -7    3   21 o   68.373   2.3117   68.459   3.1931   68.286   3.3437 0.1733093 4.623437 
1 1 1   -7    3   22 o  131.008   3.9260  125.172   5.3873  136.844   5.7124 -11.67229 7.852050 
1 1 1   -7    3   23 o   49.672   2.4566   37.935   3.7265   61.410   3.2020 -23.47499 4.913204 
1 1 1   -7    3   24 o   19.852   2.9740   15.675   5.0319   24.030   3.1715 -8.354654 5.947928 
1 1 1   -7    3   25 f   37.113   2.4817   34.087   3.8289   40.138   3.1583 -6.050789 4.963357 
1 1 1   -7    3   26 o   44.667   2.2900   43.860   3.3620   45.474   3.1101 -1.613567 4.579931 
1 1 1   -7    3   27 o   38.555   3.4103   14.545   5.9022   62.566   3.4182 -48.02156 6.820562 
1 1 1   -7    3   28 o   24.589   3.2060   13.585   5.5143   35.593   3.2723 -22.00748 6.412076 
1 1 1   -7    3   29 o   42.175   2.5278   46.991   3.7530   37.358   3.3874 9.632740 5.055691 
1 1 1   -7    3   30 o   16.362   4.1102   13.692   5.7808   19.033   5.8445 -5.341281 8.220395 
1 1 1   -7    3   31 o   24.745   4.4487   27.445   6.2849   22.044   6.2980 5.401007 8.897458 
1 1 1   -7    3   32 o   12.671   4.0103   14.058   6.2100   11.283   5.0759 2.775066 8.020530 
1 1 1   -7    4    1 o  267.377   7.4205  271.620   10.052  263.134   10.918 8.485870 14.84108 
1 1 1   -7    4    2 o  412.060   17.068  412.060   17.068  ?   ?       ?      ? 
1 1 1   -7    4    3 o  116.660   3.5654  118.539   4.9029  114.782   5.1778 3.756592 7.130777 
1 1 1   -7    4    4 o  234.779   6.8249  230.340   10.062  239.218   9.2236 -8.877792 13.64984 
1 1 1   -7    4    5 o  209.890   5.9844  209.947   8.4458  209.833   8.4807 0.1147614 11.96888 
1 1 1   -7    4    6 o  168.712   4.7801  169.262   6.4450  168.161   7.0612 1.101410 9.560246 
1 1 1   -7    4    7 o  128.303   2.9195  129.808   3.3352  126.798   4.7928 3.009644 5.839059 
1 1 1   -7    4    8 o  343.333   10.321  343.333   10.321  ?   ?       ?      ? 
1 1 1   -7    4    9 o  256.657   10.793  256.657   10.793  ?   ?       ?      ? 
1 1 1   -7    4   10 o  142.382   3.2534  135.932   4.0139  148.832   5.1213 -12.89958 6.506837 
1 1 1   -7    4   11 o  116.148   3.2687  123.826   3.4738  108.470   5.5382 15.35545 6.537468 
1 1 1   -7    4   12 o   84.655   2.7318   91.115   2.9340   78.194   4.6089 12.92043 5.463530 
1 1 1   -7    4   13 o  133.818   3.5046  129.723   4.4414  137.913   5.4224 -8.190704 7.009213 
1 1 1   -7    4   14 o  165.956   4.2075  168.069   5.1742  163.844   6.6362 4.225800 8.414986 
1 1 1   -7    4   15 o  176.707   5.4407  183.414   6.9514  170.000   8.3715 13.41371 10.88133 
1 1 1   -7    4   16 o  189.954   5.7678  193.325   8.1457  186.582   8.1680 6.742889 11.53555 
1 1 1   -7    4   17 o  108.842   5.6085  ?   ?   108.842   5.6085      ?      ? 
1 1 1   -7    4   18 o   36.824   2.6204   11.123   4.7550   62.526   2.2038 -51.40249 5.240856 
1 1 1   -7    4   19 o   22.303   2.5273   10.890   4.2732   33.716   2.6997 -22.82661 5.054548 
1 1 1   -7    4   20 o   27.820   2.2628   8.4733   3.9480   47.166   2.2122 -38.69252 4.525527 
1 1 1   -7    4   21 o   84.383   2.7969   79.850   4.1268   88.915   3.7764 -9.064735 5.593873 
1 1 1   -7    4   22 o   59.697   4.3281   19.684   7.5951   99.710   4.1525 -80.02618 8.656194 
1 1 1   -7    4   23 o   53.382   2.1588   55.614   3.0996   51.150   3.0055 4.463921 4.317502 
1 1 1   -7    4   24 o   26.253   2.4301   26.685   3.5432   25.821   3.3266 0.8634758 4.860131 
1 1 1   -7    4   25 o   64.581   2.4473   64.710   3.4607   64.453   3.4613 0.2566376 4.894567 
1 1 1   -7    4   26 o   40.664   2.4535   42.542   3.6087   38.786   3.3251 3.756081 4.907027 
1 1 1   -7    4   27 o   38.304   2.4783   38.799   3.6071   37.809   3.3996 0.9901848 4.956676 
1 1 1   -7    4   28 o   19.102   3.6593   14.141   5.5662   24.064   4.7519 -9.923165 7.318641 
1 1 1   -7    4   29 o   37.543   3.2456   28.581   5.8249   46.504   2.8647 -17.92310 6.491216 
1 1 1   -7    4   30 o   35.821   2.9166   39.786   4.0461   31.856   4.2018 7.929049 5.833242 
1 1 1   -7    4   31 f   22.567   3.4001   11.915   5.4612   33.220   4.0518 -21.30454 6.800177 
1 1 1   -7    4   32 o   15.437   4.0617   13.690   5.8768   17.183   5.6082 -3.492689 8.123353 
1 1 1   -7    5    1 f  341.552   11.582  343.640   14.550  339.464   18.024 4.175873 23.16369 
1 1 1   -7    5    2 o   83.498   2.8414   80.248   4.3855   86.749   3.6141 -6.500397 5.682744 
1 1 1   -7    5    3 o  113.884   3.4459  108.919   5.2017  118.850   4.5210 -9.930634 6.891833 
1 1 1   -7    5    4 o  115.666   3.3949  119.290   4.9628  112.043   4.6338 7.247223 6.789832 
1 1 1   -7    5    5 o  207.074   5.9663  207.273   8.3078  206.875   8.5655 0.3984222 11.93266 
1 1 1   -7    5    6 o  267.964   7.6780  267.945   10.847  267.984   10.869 -0.3894043E-01 15.35593 
1 1 1   -7    5    7 o  182.274   4.2239  176.886   5.2064  187.662   6.6529 -10.77632 8.447879 
1 1 1   -7    5    8 o  221.527   6.2316  222.983   8.3730  220.072   9.2315 2.911438 12.46310 
1 1 1   -7    5    9 o  247.940   7.3107  247.940   7.3107  ?   ?       ?      ? 
1 1 1   -7    5   10 o  162.589   4.2326  171.714   4.7701  153.464   6.9933 18.24983 8.465234 
1 1 1   -7    5   11 o  355.799   13.092  355.799   13.092  ?   ?       ?      ? 
1 1 1   -7    5   12 o  247.878   8.4253  242.740   11.815  253.017   12.015 -10.27679 16.85053 
1 1 1   -7    5   13 o   95.114   2.6464   96.063   3.1996   94.165   4.2161 1.898308 5.292755 
1 1 1   -7    5   14 o   51.931   1.5715   52.185   1.8989   51.676   2.5046 0.5088158 3.143077 
1 1 1   -7    5   15 o  111.949   2.9767  114.541   3.5919  109.358   4.7478 5.182961 5.953439 
1 1 1   -7    5   16 o   18.252   1.9654   18.901   2.3403   17.604   3.1583 1.297018 3.930896 
1 1 1   -7    5   17 o  105.578   4.3419   69.892   7.3907  141.264   4.5591 -71.37213 8.683784 
1 1 1   -7    5   18 o   71.855   2.7437   73.035   4.1890   70.675   3.5445 2.360046 5.487377 
1 1 1   -7    5   19 o   87.596   3.0663   89.550   4.2749   85.642   4.3970 3.907661 6.132614 
1 1 1   -7    5   20 o   73.252   2.2207   73.456   3.2635   73.048   3.0124 0.4081497 4.441316 
1 1 1   -7    5   21 o   48.575   3.5865   16.695   6.4731   80.455   3.0904 -63.75968 7.172948 
1 1 1   -7    5   22 o  126.074   3.9019  116.231   5.7376  135.917   5.2894 -19.68639 7.803707 
1 1 1   -7    5   23 o   36.559   2.9428   12.470   5.2664   60.648   2.6277 -48.17767 5.885592 
1 1 1   -7    5   24 f   22.901   2.8592   22.459   4.4355   23.344   3.6093 -0.8850079 5.718465 
1 1 1   -7    5   25 o   84.557   3.3052   81.772   5.0968   87.343   4.2096 -5.571388 6.610477 
1 1 1   -7    5   26 o   17.287   3.4647   21.412   4.9348   13.162   4.8646 8.250123 6.929404 
1 1 1   -7    5   27 o   14.524   3.7457   15.816   5.7244   13.233   4.8323 2.582823 7.491359 
1 1 1   -7    5   28 o   15.698   3.8293   14.826   5.6508   16.570   5.1693 -1.743997 7.658509 
1 1 1   -7    5   29 o   19.330   4.0607   20.741   6.1398   17.918   5.3161 2.822573 8.121468 
1 1 1   -7    5   30 o   17.880   3.7116   13.072   5.5782   22.687   4.8978 -9.614812 7.423234 
1 1 1   -7    5   31 f   26.059   3.9519   17.834   6.6478   34.284   4.2750 -16.44980 7.903762 
1 1 1   -7    5   32 o   33.339   3.4827   33.451   5.3835   33.228   4.4198 0.2232819 6.965433 
1 1 1   -7    6    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7    6    2 o  299.686   8.3954  299.949   12.207  299.422   11.529 0.5270081 16.79074 
1 1 1   -7    6    3 o  357.093   10.331  356.971   14.342  357.214   14.873 -0.2429199 20.66197 
1 1 1   -7    6    4 o  360.316   15.476  360.316   15.476  ?   ?       ?      ? 
1 1 1   -7    6    5 o  369.676   21.058  369.676   21.058  ?   ?       ?      ? 
1 1 1   -7    6    6 o  405.000   22.874  ?   ?   405.000   22.874      ?      ? 
1 1 1   -7    6    7 o  143.780   3.5276  144.254   4.0694  143.305   5.7633 0.9496765 7.055123 
1 1 1   -7    6    8 o  199.307   5.4953  199.124   5.5801  199.490   9.4686 -0.3649750 10.99052 
1 1 1   -7    6    9 o  144.028   3.5522  143.802   3.8445  144.254   5.9743 -0.4520416 7.104422 
1 1 1   -7    6   10 o  132.128   3.8880  132.128   3.8880  ?   ?       ?      ? 
1 1 1   -7    6   11 o  115.384   2.6948  113.109   3.2608  117.659   4.2912 -4.550354 5.389541 
1 1 1   -7    6   12 o   35.711   1.5115   37.154   1.6154   34.269   2.5552 2.885277 3.023037 
1 1 1   -7    6   13 o   70.622   2.1275   72.950   2.3416   68.294   3.5528 4.655685 4.255035 
1 1 1   -7    6   14 o   61.406   2.0635   56.158   2.4099   66.654   3.3503 -10.49583 4.127004 
1 1 1   -7    6   15 o  105.837   3.2061  116.058   4.5619   95.617   4.5061 20.44083 6.412167 
1 1 1   -7    6   16 o   23.033   1.6429   21.120   2.3814   24.945   2.2641 -3.824532 3.285885 
1 1 1   -7    6   17 o  103.206   2.6805  105.302   3.5302  101.111   4.0346 4.191063 5.360963 
1 1 1   -7    6   18 o   49.294   2.1782   38.996   3.2238   59.592   2.9302 -20.59592 4.356478 
1 1 1   -7    6   19 o   15.475   2.4029   8.8466   3.9540   22.104   2.7316 -13.25749 4.805832 
1 1 1   -7    6   20 o   74.915   5.0895   24.133   9.4565  125.698   3.7664 -101.5645 10.17891 
1 1 1   -7    6   21 o  114.603   6.0477   60.826   11.111  168.381   4.7799 -107.5546 12.09532 
1 1 1   -7    6   22 o   50.596   1.9797   52.452   2.9001   48.740   2.6957 3.711929 3.959434 
1 1 1   -7    6   23 o   31.659   2.7514   10.710   4.7063   52.609   2.8516 -41.89820 5.502828 
1 1 1   -7    6   24 o   82.691   3.1629   83.188   4.6377   82.193   4.3022 0.9952469 6.325896 
1 1 1   -7    6   25 o   18.990   2.9748   11.945   4.9685   26.036   3.2730 -14.09141 5.949693 
1 1 1   -7    6   26 o   39.691   3.4020   15.395   6.0944   63.987   3.0255 -48.59118 6.804094 
1 1 1   -7    6   27 o   28.878   3.0144   11.810   5.2024   45.946   3.0466 -34.13573 6.028769 
1 1 1   -7    6   28 o   12.726   3.4918   10.105   4.6814   15.347   5.1822 -5.242164 6.983640 
1 1 1   -7    6   29 o   23.063   3.3104   13.652   5.6342   32.473   3.4772 -18.82099 6.620779 
1 1 1   -7    6   30 o   39.831   3.4333   27.870   6.1564   51.791   3.0414 -23.92116 6.866671 
1 1 1   -7    6   31 o   34.117   3.1744   33.850   5.2074   34.384   3.6317 -0.5339890 6.348780 
1 1 1   -7    6   32 o   50.519   3.8467   48.875   6.6109   52.163   3.9350 -3.288029 7.693426 
1 1 1   -7    7    1 o   73.350   2.3792   74.184   3.0278   72.516   3.6708 1.668213 4.758449 
1 1 1   -7    7    2 o   87.089   3.0200   90.140   4.2969   84.037   4.2449 6.102829 6.040095 
1 1 1   -7    7    3 o   43.868   1.6701   45.314   2.3627   42.423   2.3611 2.890594 3.340234 
1 1 1   -7    7    4 o   78.094   2.4008   78.171   3.5110   78.017   3.2753 0.1537170 4.801530 
1 1 1   -7    7    5 o  224.036   6.7565  222.467   8.7537  225.605   10.294 -3.138229 13.51297 
1 1 1   -7    7    6 o  291.426   8.5684  289.032   12.252  293.820   11.982 -4.787598 17.13687 
1 1 1   -7    7    7 o  261.428   6.7386  264.269   8.0059  258.587   10.842 5.682068 13.47724 
1 1 1   -7    7    8 o  267.948   6.4424  260.698   7.6303  275.198   10.382 -14.49960 12.88475 
1 1 1   -7    7    9 o  151.758   3.5064  152.398   4.0971  151.118   5.6915 1.280258 7.012834 
1 1 1   -7    7   10 o  201.085   6.5022  201.085   6.5022  ?   ?       ?      ? 
1 1 1   -7    7   11 o  170.251   4.8868  170.251   4.8868  ?   ?       ?      ? 
1 1 1   -7    7   12 o   92.142   2.5309   87.566   2.8927   96.718   4.1539 -9.151672 5.061844 
1 1 1   -7    7   13 o   80.132   2.2320   80.740   2.4758   79.523   3.7146 1.217499 4.464037 
1 1 1   -7    7   14 o   69.148   1.8083   68.853   2.1973   69.443   2.8726 -0.5900803 3.616594 
1 1 1   -7    7   15 o  132.274   3.5814  138.882   4.3813  125.666   5.6666 13.21523 7.162811 
1 1 1   -7    7   16 o   79.342   2.7466   80.606   4.1188   78.078   3.6347 2.527588 5.493271 
1 1 1   -7    7   17 o  140.835   3.4224  137.685   4.5845  143.984   5.0828 -6.299896 6.844846 
1 1 1   -7    7   18 f   99.922   3.2247  103.512   5.3679   96.331   3.5752 7.180534 6.449478 
1 1 1   -7    7   19 o   47.514   1.8912   49.408   3.0550   45.619   2.2301 3.789082 3.782401 
1 1 1   -7    7   20 o   38.362   3.0939   14.336   5.6490   62.389   2.5254 -48.05312 6.187796 
1 1 1   -7    7   21 o   72.977   4.9823   24.077   9.2997  121.877   3.5789 -97.79941 9.964561 
1 1 1   -7    7   22 o   64.395   2.3936   57.397   3.4855   71.393   3.2815 -13.99559 4.787165 
1 1 1   -7    7   23 o   28.994   2.2836   27.838   3.6026   30.150   2.8073 -2.311508 4.567221 
1 1 1   -7    7   24 o   80.902   3.9161   49.955   6.5074  111.849   4.3586 -61.89435 7.832226 
1 1 1   -7    7   25 o   16.907   3.2780   12.594   5.0012   21.219   4.2392 -8.624740 6.556100 
1 1 1   -7    7   26 f   43.603   2.5880   42.420   4.1044   44.786   3.1534 -2.366116 5.175952 
1 1 1   -7    7   27 o   56.556   2.8847   56.626   4.4169   56.485   3.7117 0.1410713 5.769407 
1 1 1   -7    7   28 o   31.488   3.2092   29.271   5.4071   33.705   3.4583 -4.433857 6.418433 
1 1 1   -7    7   29 o   10.826   3.4588   10.632   4.9663   11.019   4.8157 -0.3862200 6.917697 
1 1 1   -7    7   30 o   20.992   4.0121   21.929   6.0030   20.055   5.3247 1.873777 8.024250 
1 1 1   -7    7   31 o   32.614   3.4285   33.244   5.3981   31.985   4.2285 1.259016 6.857051 
1 1 1   -7    7   32 f   21.695   3.5791   12.151   5.6479   31.239   4.3977 -19.08780 7.158161 
1 1 1   -7    8    1 f  232.152   10.099  232.152   10.099  ?   ?       ?      ? 
1 1 1   -7    8    2 o   97.358   3.0992   98.554   4.3906   96.162   4.3752 2.392227 6.198373 
1 1 1   -7    8    3 o   84.109   2.7734   84.908   4.0948   83.309   3.7417 1.599342 5.546879 
1 1 1   -7    8    4 f  163.547   5.5972  155.178   7.7128  171.915   8.1133 -16.73727 11.19432 
1 1 1   -7    8    5 o   87.451   2.8187   87.729   4.4565   87.174   3.4525 0.5554047 5.637380 
1 1 1   -7    8    6 o   31.702   1.2963   31.738   1.6393   31.666   2.0085 0.7161140E-01 2.592546 
1 1 1   -7    8    7 o  215.127   6.1830  214.744   6.0288  215.509   10.797 -0.7649841 12.36597 
1 1 1   -7    8    8 o   52.097   1.7251   52.864   1.7451   51.329   2.9764 1.534828 3.450263 
1 1 1   -7    8    9 o   79.312   2.1353   77.062   2.3300   81.562   3.5789 -4.500221 4.270538 
1 1 1   -7    8   10 o  113.197   3.0136  110.248   3.1791  116.145   5.1205 -5.896194 6.027112 
1 1 1   -7    8   11 o   89.587   2.4005   89.587   2.4005  ?   ?       ?      ? 
1 1 1   -7    8   12 o  140.524   4.3006  140.524   4.3006  ?   ?       ?      ? 
1 1 1   -7    8   13 o   73.945   2.0456   72.070   2.3698   75.821   3.3349 -3.751183 4.091165 
1 1 1   -7    8   14 o  152.804   3.7684  152.790   4.6458  152.817   5.9346 -0.2693176E-01 7.536738 
1 1 1   -7    8   15 o   20.090   1.8160   17.800   2.6608   22.380   2.4723 -4.579645 3.632091 
1 1 1   -7    8   16 o   33.695   1.5392   33.449   1.9278   33.941   2.4000 -0.4923134 3.078344 
1 1 1   -7    8   17 o  105.787   3.1988  104.014   4.4565  107.560   4.5899 -3.546585 6.397528 
1 1 1   -7    8   18 o  196.925   4.5929  197.888   5.2697  195.961   7.5239 1.927002 9.185822 
1 1 1   -7    8   19 o   72.966   1.9702   73.655   2.4297   72.278   3.1020 1.377190 3.940316 
1 1 1   -7    8   20 o   79.654   2.0468   82.226   2.5277   77.081   3.2199 5.145401 4.093562 
1 1 1   -7    8   21 o   42.907   1.6949   43.209   2.2164   42.605   2.5649 0.6043549 3.389822 
1 1 1   -7    8   22 o   69.450   2.7984   68.784   4.3809   70.116   3.4830 -1.331818 5.596719 
1 1 1   -7    8   23 o   52.558   3.4113   29.170   6.2362   75.946   2.7670 -46.77595 6.822530 
1 1 1   -7    8   24 o   75.736   2.6924   80.885   3.5163   70.586   4.0781 10.29952 5.384703 
1 1 1   -7    8   25 o   22.231   3.0856   13.663   5.3585   30.798   3.0613 -17.13494 6.171295 
1 1 1   -7    8   26 o   32.913   3.0664   12.641   5.4679   53.186   2.7771 -40.54572 6.132720 
1 1 1   -7    8   27 o   13.799   3.4926   10.392   4.8260   17.206   5.0500 -6.814066 6.985171 
1 1 1   -7    8   28 o   24.321   3.6491   22.777   5.9427   25.865   4.2365 -3.088066 7.298161 
1 1 1   -7    8   29 o   28.271   3.6065   26.571   6.1349   29.972   3.7936 -3.400436 7.213048 
1 1 1   -7    8   30 o   12.460   3.8083   13.673   5.9314   11.246   4.7782 2.427238 7.616582 
1 1 1   -7    8   31 o   30.568   3.8561   30.836   6.1373   30.301   4.6702 0.5351887 7.712198 
1 1 1   -7    8   32 f   15.855   4.7138   16.590   7.5263   15.120   5.6774 1.469439 9.427552 
1 1 1   -7    9    1 o  206.721   6.7238  198.232   8.5206  215.211   10.404 -16.97923 13.44759 
1 1 1   -7    9    2 o   26.626   2.3367   26.756   2.6549   26.497   3.8460 0.2592030 4.673309 
1 1 1   -7    9    3 o  218.684   7.4426  220.161   10.435  217.208   10.615 2.952850 14.88525 
1 1 1   -7    9    4 o   99.645   3.3681   97.801   4.7623  101.489   4.7642 -3.687225 6.736249 
1 1 1   -7    9    5 o  367.746   13.164  365.223   17.864  370.268   19.340 -5.044617 26.32821 
1 1 1   -7    9    6 o   56.218   1.5507   56.800   1.8903   55.636   2.4587 1.164127 3.101381 
1 1 1   -7    9    7 o  136.704   3.6578  127.969   4.1652  145.439   6.0141 -17.46952 7.315602 
1 1 1   -7    9    8 f   60.369   1.8600   60.359   1.9451   60.379   3.1710 -0.1956940E-01 3.720029 
1 1 1   -7    9    9 o   83.484   2.3675   84.391   2.2805   82.578   4.1496 1.812332 4.734998 
1 1 1   -7    9   10 o  139.556   3.5619  145.409   4.0333  133.703   5.8721 11.70647 7.123817 
1 1 1   -7    9   11 o   36.900   1.5907   36.900   1.5907  ?   ?       ?      ? 
1 1 1   -7    9   12 o  119.736   3.3858  119.736   3.3858  ?   ?       ?      ? 
1 1 1   -7    9   13 o   65.039   2.5447   65.039   2.5447  ?   ?       ?      ? 
1 1 1   -7    9   14 o  197.553   5.0372  208.902   5.9126  186.205   8.1569 22.69754 10.07441 
1 1 1   -7    9   15 o  112.164   2.7567  110.392   3.2879  113.935   4.4256 -3.543076 5.513319 
1 1 1   -7    9   16 f   36.298   1.5968   36.634   1.9644   35.963   2.5180 0.6716003 3.193582 
1 1 1   -7    9   17 o  102.038   2.8181  100.793   4.7129  103.283   3.0911 -2.490097 5.636164 
1 1 1   -7    9   18 f  108.614   2.6258  108.348   3.2683  108.881   4.1108 -0.5330048 5.251685 
1 1 1   -7    9   19 o   11.537   2.6642   10.798   3.4865   12.276   4.0295 -1.477908 5.328454 
1 1 1   -7    9   20 o  112.886   2.7791  117.283   3.4075  108.489   4.3911 8.794731 5.558155 
1 1 1   -7    9   21 o   82.036   2.1791   81.314   2.6839   82.759   3.4339 -1.444641 4.358294 
1 1 1   -7    9   22 o   89.723   2.7926   99.264   4.0528   80.181   3.8431 19.08333 5.585266 
1 1 1   -7    9   23 o   59.346   2.0882   60.620   2.4294   58.072   3.3970 2.548027 4.176328 
1 1 1   -7    9   24 o   79.740   2.8179   78.958   3.3759   80.522   4.5128 -1.564041 5.635749 
1 1 1   -7    9   25 o   76.981   3.2056   77.015   4.3883   76.947   4.6740 0.6771088E-01 6.411206 
1 1 1   -7    9   26 o   51.469   4.0232   17.112   7.1112   85.827   3.7650 -68.71503 8.046420 
1 1 1   -7    9   27 o   32.186   3.1431   35.291   5.0275   29.081   3.7736 6.209929 6.286209 
1 1 1   -7    9   28 o   59.343   2.7280   65.294   3.7201   53.393   3.9910 11.90094 5.455955 
1 1 1   -7    9   29 o   28.565   3.7300   27.050   6.2956   30.081   4.0021 -3.030254 7.459971 
1 1 1   -7    9   30 f   11.309   3.6107   11.421   5.3475   11.197   4.8532 0.2248735 7.221465 
1 1 1   -7    9   31 o   13.172   3.9600   12.943   5.8435   13.402   5.3460 -0.4589109 7.919949 
1 1 1   -7    9   32 o   13.110   4.1584   11.410   5.4524   14.809   6.2802 -3.398561 8.316831 
1 1 1   -7   10    1 o  265.735   9.1427  263.730   13.875  267.740   11.910 -4.010345 18.28547 
1 1 1   -7   10    2 o  184.851   5.9969  176.094   7.4397  193.608   9.4077 -17.51358 11.99390 
1 1 1   -7   10    3 o   14.198   3.6352   12.951   5.1082   15.446   5.1733 -2.495098 7.270329 
1 1 1   -7   10    4 f  140.164   4.9543  139.129   7.0849  141.199   6.9272 -2.070007 9.908659 
1 1 1   -7   10    5 o  167.822   4.7476  165.498   6.4920  170.146   6.9292 -4.647736 9.495257 
1 1 1   -7   10    6 o   87.204   2.5076   85.790   2.5693   88.618   4.3072 -2.827194 5.015293 
1 1 1   -7   10    7 o  104.798   3.0257  104.770   3.0464  104.825   5.2286 -0.5496216E-01 6.051384 
1 1 1   -7   10    8 f   19.614   2.4955   19.221   2.2868   20.006   4.4363 -0.7848301 4.991030 
1 1 1   -7   10    9 o  141.851   3.9235  142.587   3.7685  141.115   6.8829 1.472198 7.847022 
1 1 1   -7   10   10 o  103.683   2.9534  103.273   3.0480  104.093   5.0597 -0.8200378 5.906811 
1 1 1   -7   10   11 o   55.272   1.8034   53.871   1.9435   56.674   3.0385 -2.802876 3.606880 
1 1 1   -7   10   12 o   94.094   2.7335   94.094   2.7335  ?   ?       ?      ? 
1 1 1   -7   10   13 o   91.991   3.3237   91.991   3.3237  ?   ?       ?      ? 
1 1 1   -7   10   14 o   80.737   2.4083   80.737   2.4083  ?   ?       ?      ? 
1 1 1   -7   10   15 o   11.421   2.7044   12.981   3.8971   9.8607   3.7506 3.120529 5.408740 
1 1 1   -7   10   16 o   79.972   2.7034   78.388   4.1773   81.557   3.4325 -3.169472 5.406708 
1 1 1   -7   10   17 o   61.796   1.9681   65.001   2.1701   58.591   3.2839 6.410145 3.936198 
1 1 1   -7   10   18 o   59.002   1.7012   59.262   2.0773   58.742   2.6946 0.5206070 3.402343 
1 1 1   -7   10   19 o   86.712   2.3232   89.929   2.6307   83.495   3.8299 6.433525 4.646355 
1 1 1   -7   10   20 o   19.491   2.2214   19.275   2.5715   19.707   3.6228 -0.4328003 4.442709 
1 1 1   -7   10   21 o   64.554   1.9663   64.365   2.3055   64.743   3.1860 -0.3777771 3.932665 
1 1 1   -7   10   22 o  121.209   3.8035  118.803   6.1873  123.614   4.4254 -4.811592 7.607013 
1 1 1   -7   10   23 o   54.968   1.8714   53.291   2.4364   56.646   2.8412 -3.355175 3.742797 
1 1 1   -7   10   24 o   53.258   2.0124   53.330   2.4745   53.186   3.1743 0.1440163 4.024825 
1 1 1   -7   10   25 o   41.472   2.0173   40.616   2.5191   42.329   3.1514 -1.713158 4.034513 
1 1 1   -7   10   26 o   77.171   2.7403   78.077   3.7930   76.265   3.9559 1.812401 5.480541 
1 1 1   -7   10   27 o   49.302   2.7427   48.050   4.3049   50.555   3.3998 -2.504719 5.485495 
1 1 1   -7   10   28 o   37.346   2.8656   36.371   4.4636   38.322   3.5947 -1.950668 5.731114 
1 1 1   -7   10   29 o   15.271   4.0901   15.622   6.2544   14.920   5.2725 0.7011690 8.180267 
1 1 1   -7   10   30 o   14.153   4.0724   13.798   6.0723   14.508   5.4281 -0.7097082 8.144743 
1 1 1   -7   10   31 o   28.642   3.8450   15.069   6.4522   42.215   4.1839 -27.14644 7.689984 
1 1 1   -7   10   32 o   21.820   4.1964   16.160   6.7783   27.480   4.9490 -11.31948 8.392776 
1 1 1   -7   11    1 o   60.917   2.3665   60.613   3.4274   61.221   3.2642 -0.6074448 4.733060 
1 1 1   -7   11    2 o   55.634   2.1040   55.773   2.6009   55.494   3.3079 0.2789536 4.207977 
1 1 1   -7   11    3 o  120.664   3.7265  120.367   5.9286  120.961   4.5164 -0.5939713 7.452933 
1 1 1   -7   11    4 o   38.230   1.6430   38.869   2.4111   37.590   2.2326 1.279289 3.286016 
1 1 1   -7   11    5 f  235.386   7.8421  235.368   10.196  235.403   11.918 -0.3517151E-01 15.68425 
1 1 1   -7   11    6 o  303.244   7.0453  301.018   8.0036  305.470   11.597 -4.451813 14.09067 
1 1 1   -7   11    7 o   18.583   1.8408   16.618   2.5894   20.548   2.6171 -3.930592 3.681613 
1 1 1   -7   11    8 o  128.511   3.7823  127.057   3.9777  129.964   6.4343 -2.907021 7.564570 
1 1 1   -7   11    9 o  111.508   3.0606  104.595   3.6745  118.421   4.8956 -13.82562 6.121222 
1 1 1   -7   11   10 o  117.895   3.2953  118.411   3.3241  117.380   5.6909 1.031288 6.590645 
1 1 1   -7   11   11 o   79.143   2.3369   80.268   2.3311   78.018   4.0511 2.250343 4.673891 
1 1 1   -7   11   12 f   79.849   2.3296   79.849   2.3296  ?   ?       ?      ? 
1 1 1   -7   11   13 o  150.745   4.1835  150.745   4.1835  ?   ?       ?      ? 
1 1 1   -7   11   14 o   64.752   2.1630   64.752   2.1630  ?   ?       ?      ? 
1 1 1   -7   11   15 o   83.917   2.3146   87.770   2.6567   80.064   3.7909 7.705299 4.629105 
1 1 1   -7   11   16 o  162.348   5.3610  174.243   8.4907  150.452   6.5474 23.79134 10.72194 
1 1 1   -7   11   17 o   72.752   2.2775   68.740   3.3341   76.765   3.1035 -8.025177 4.554965 
1 1 1   -7   11   18 o   37.079   1.7097   35.339   2.5392   38.820   2.2903 -3.480404 3.419498 
1 1 1   -7   11   19 o  146.861   3.5337  143.734   5.1345  149.988   4.8564 -6.254089 7.067311 
1 1 1   -7   11   20 o   39.888   1.7800   36.645   2.3869   43.131   2.6413 -6.486393 3.560025 
1 1 1   -7   11   21 o   69.641   1.9694   69.299   2.4747   69.983   3.0644 -0.6841278 3.938889 
1 1 1   -7   11   22 o   47.114   1.8218   49.687   2.0952   44.542   2.9810 5.144730 3.643656 
1 1 1   -7   11   23 o   56.112   2.1485   57.437   3.1551   54.788   2.9172 2.648903 4.297024 
1 1 1   -7   11   24 o   69.186   2.1478   69.349   2.6436   69.024   3.3859 0.3253708 4.295688 
1 1 1   -7   11   25 o   16.148   3.2873   12.810   4.6575   19.486   4.6404 -6.675507 6.574608 
1 1 1   -7   11   26 o   51.124   2.0435   54.101   2.5110   48.146   3.2246 5.955639 4.086946 
1 1 1   -7   11   27 o   58.135   2.3523   56.705   2.8563   59.564   3.7383 -2.858944 4.704649 
1 1 1   -7   11   28 o   21.175   3.1468   21.510   4.1369   20.839   4.7429 0.6707516 6.293552 
1 1 1   -7   11   29 o   21.511   3.2421   17.308   4.9920   25.715   4.1384 -8.407473 6.484295 
1 1 1   -7   11   30 o   21.248   3.6182   20.183   4.8029   22.312   5.4127 -2.128866 7.236339 
1 1 1   -7   11   31 o   18.126   3.5199   11.098   5.2941   25.154   4.6400 -14.05575 7.039732 
1 1 1   -7   12    1 o   64.780   2.4616   66.700   3.4524   62.860   3.5099 3.839497 4.923263 
1 1 1   -7   12    2 o   85.083   2.9140   85.781   3.9694   84.385   4.2671 1.395401 5.827920 
1 1 1   -7   12    3 o  177.061   5.6460  171.672   7.2515  182.450   8.6561 -10.77843 11.29208 
1 1 1   -7   12    4 o  140.080   4.2536  140.727   5.7394  139.432   6.2795 1.294830 8.507212 
1 1 1   -7   12    5 o   77.210   2.5215   76.015   3.0586   78.404   4.0096 -2.389534 5.043040 
1 1 1   -7   12    6 o   71.101   1.8633   72.599   2.2102   69.603   3.0004 2.996155 3.726576 
1 1 1   -7   12    7 o  138.236   3.2312  139.019   3.9113  137.453   5.1443 1.566483 6.462321 
1 1 1   -7   12    8 o   40.665   1.5446   40.440   1.8063   40.889   2.5060 -0.4485512 3.089134 
1 1 1   -7   12    9 o   56.382   1.6501   55.936   1.9111   56.828   2.6906 -0.8923378 3.300227 
1 1 1   -7   12   10 o   89.942   2.5401   91.672   2.4374   88.213   4.4574 3.459122 5.080244 
1 1 1   -7   12   11 o   85.324   2.5101   85.513   2.6104   85.136   4.2883 0.3773651 5.020293 
1 1 1   -7   12   12 o   15.314   3.5822   15.314   3.5822  ?   ?       ?      ? 
1 1 1   -7   12   13 o   52.982   1.9540   52.982   1.9540  ?   ?       ?      ? 
1 1 1   -7   12   14 f   22.920   3.7172   22.920   3.7172  ?   ?       ?      ? 
1 1 1   -7   12   15 o  144.826   5.2680  144.826   5.2680  ?   ?       ?      ? 
1 1 1   -7   12   16 o   61.147   1.9549   63.438   2.2252   58.856   3.2148 4.581120 3.909795 
1 1 1   -7   12   17 o  154.791   3.9177  154.869   5.1299  154.713   5.9227 0.1565247 7.835458 
1 1 1   -7   12   18 o   54.252   2.1729   54.239   3.4810   54.265   2.6016 -0.2586365E-01 4.345742 
1 1 1   -7   12   19 f   59.253   1.9339   54.024   2.3486   64.483   3.0730 -10.45871 3.867753 
1 1 1   -7   12   20 o   23.265   2.2312   24.245   2.7732   22.286   3.4960 1.959112 4.462330 
1 1 1   -7   12   21 o   11.958   3.0354   9.7771   4.0196   14.139   4.5494 -4.362269 6.070773 
1 1 1   -7   12   22 o   30.190   2.0514   24.894   2.9255   35.485   2.8765 -10.59105 4.102835 
1 1 1   -7   12   23 o   20.438   2.5988   20.051   3.2859   20.825   4.0272 -0.7746124 5.197647 
1 1 1   -7   12   24 o   45.187   2.0260   45.687   2.8336   44.687   2.8964 1.000427 4.051964 
1 1 1   -7   12   25 f   27.552   2.3691   31.686   2.7481   23.419   3.8598 8.266333 4.738186 
1 1 1   -7   12   26 o   27.092   2.4757   24.145   3.5237   30.039   3.4785 -5.894419 4.951424 
1 1 1   -7   12   27 o   20.934   3.3609   17.364   4.6066   24.504   4.8949 -7.140251 6.721701 
1 1 1   -7   12   28 o   36.054   2.3207   39.748   2.6765   32.360   3.7921 7.387913 4.641473 
1 1 1   -7   12   29 o   10.145   3.1967   9.3394   4.2631   10.950   4.7645 -1.610909 6.393311 
1 1 1   -7   12   30 o   27.059   2.8579   25.978   3.7320   28.141   4.3294 -2.163704 5.715879 
1 1 1   -7   12   31 o   17.288   3.7332   18.720   4.9256   15.856   5.6112 2.864262 7.466395 
1 1 1   -7   13    1 o  120.549   4.0341  121.015   5.7907  120.083   5.6180 0.9314117 8.068104 
1 1 1   -7   13    2 o  102.791   3.3664  102.950   4.4208  102.631   5.0781 0.3188324 6.732803 
1 1 1   -7   13    3 o  126.156   3.9765  126.014   5.9287  126.297   5.3010 -0.2830429 7.953014 
1 1 1   -7   13    4 o   40.486   2.0227   41.138   2.9695   39.834   2.7472 1.303284 4.045387 
1 1 1   -7   13    5 o   36.718   2.2713   37.713   3.2459   35.723   3.1780 1.990795 4.542651 
1 1 1   -7   13    6 o   29.916   2.1160   31.649   1.9838   28.183   3.7383 3.466303 4.232054 
1 1 1   -7   13    7 o   33.028   1.6089   33.315   1.9096   32.740   2.5900 0.5745468 3.217890 
1 1 1   -7   13    8 o   46.437   1.8155   47.233   1.9241   45.640   3.0793 1.593182 3.631037 
1 1 1   -7   13    9 o   89.361   2.4429   89.120   2.6268   89.602   4.1196 -0.4818497 4.885758 
1 1 1   -7   13   10 o   89.000   2.3913   82.940   2.7883   95.060   3.8856 -12.12079 4.782508 
1 1 1   -7   13   11 o   83.501   2.2515   82.128   2.6705   84.874   3.6256 -2.745621 4.502909 
1 1 1   -7   13   12 o   55.402   1.9323   55.311   2.0911   55.492   3.2500 -0.1809425 3.864652 
1 1 1   -7   13   13 o   89.872   2.6241   89.872   2.6241  ?   ?       ?      ? 
1 1 1   -7   13   14 o  100.745   2.7618  100.745   2.7618  ?   ?       ?      ? 
1 1 1   -7   13   15 f   80.468   2.7700   80.468   2.7700  ?   ?       ?      ? 
1 1 1   -7   13   16 o   95.279   3.0701   95.279   3.0701  ?   ?       ?      ? 
1 1 1   -7   13   17 o   41.141   2.2475   41.141   2.2475  ?   ?       ?      ? 
1 1 1   -7   13   18 o   82.636   2.2589   82.552   2.8426   82.719   3.5115 -0.1667023 4.517843 
1 1 1   -7   13   19 o   54.453   2.1889   54.825   3.5031   54.081   2.6254 0.7441673 4.377706 
1 1 1   -7   13   20 o   87.135   2.3047   84.034   2.9431   90.236   3.5475 -6.202682 4.609378 
1 1 1   -7   13   21 o   49.001   1.9623   51.538   2.1117   46.463   3.3080 5.074547 3.924571 
1 1 1   -7   13   22 o   28.072   2.1748   24.621   2.8662   31.524   3.2717 -6.902491 4.349626 
1 1 1   -7   13   23 o   45.974   1.8752   44.530   2.2697   47.418   2.9857 -2.887230 3.750450 
1 1 1   -7   13   24 o   34.273   2.1583   32.047   2.6379   36.500   3.4168 -4.453522 4.316638 
1 1 1   -7   13   25 o   64.215   2.0163   65.922   2.3557   62.509   3.2730 3.412888 4.032609 
1 1 1   -7   13   26 o   62.163   2.1629   61.287   2.4564   63.040   3.5607 -1.753864 4.325777 
1 1 1   -7   13   27 o   29.669   2.4252   27.759   3.3890   31.579   3.4700 -3.819778 4.850351 
1 1 1   -7   13   28 o   58.604   2.3469   57.375   3.3086   59.832   3.3295 -2.457268 4.693832 
1 1 1   -7   13   29 o   32.261   2.4894   31.644   3.1450   32.878   3.8596 -1.233513 4.978734 
1 1 1   -7   13   30 o   50.107   2.8306   54.834   2.7040   45.379   4.9736 9.454990 5.661108 
1 1 1   -7   13   31 o   37.654   3.0448   40.266   3.7208   35.042   4.8207 5.224075 6.089672 
1 1 1   -7   14    1 o   38.816   2.2003   40.060   3.1621   37.571   3.0605 2.488747 4.400613 
1 1 1   -7   14    2 o   19.492   3.4147   16.266   5.8046   22.719   3.5983 -6.453663 6.829484 
1 1 1   -7   14    3 o  171.473   5.7368  169.179   8.0183  173.768   8.2068 -4.588531 11.47364 
1 1 1   -7   14    4 f  150.790   4.5211  151.225   6.0915  150.356   6.6824 0.8692780 9.042157 
1 1 1   -7   14    5 o   23.160   3.1640   21.844   5.3949   24.476   3.3074 -2.631317 6.328016 
1 1 1   -7   14    6 o  153.336   3.7909  146.573   4.2372  160.100   6.2871 -13.52641 7.581702 
1 1 1   -7   14    7 f   23.798   2.0840   25.416   2.2367   22.179   3.5169 3.236990 4.167912 
1 1 1   -7   14    8 o  129.899   3.6078  130.138   3.9450  129.660   6.0418 0.4778137 7.215662 
1 1 1   -7   14    9 o   52.212   1.9381   54.157   2.0808   50.266   3.2704 3.890888 3.876215 
1 1 1   -7   14   10 o   36.282   1.6413   33.317   2.1889   39.248   2.4463 -5.931541 3.282655 
1 1 1   -7   14   11 o   33.949   2.0844   33.422   2.3026   34.476   3.4751 -1.054440 4.168766 
1 1 1   -7   14   12 o   13.329   3.3790   9.8595   3.9482   16.799   5.4846 -6.940031 6.757936 
1 1 1   -7   14   13 o   93.021   2.8163   93.021   2.8163  ?   ?       ?      ? 
1 1 1   -7   14   14 o  101.947   3.1364  101.947   3.1364  ?   ?       ?      ? 
1 1 1   -7   14   15 o   36.788   2.3449   36.788   2.3449  ?   ?       ?      ? 
1 1 1   -7   14   16 o   57.565   2.3878   57.565   2.3878  ?   ?       ?      ? 
1 1 1   -7   14   17 o   67.565   2.4744   67.565   2.4744  ?   ?       ?      ? 
1 1 1   -7   14   18 f   68.366   2.5177   68.366   2.5177  ?   ?       ?      ? 
1 1 1   -7   14   19 f   92.025   2.8301   94.300   3.2863   89.749   4.6086 4.550751 5.660272 
1 1 1   -7   14   20 o   67.338   2.1371   65.582   2.6474   69.095   3.3556 -3.513016 4.274193 
1 1 1   -7   14   21 o   74.758   2.4118   79.160   2.6905   70.356   4.0035 8.803604 4.823583 
1 1 1   -7   14   22 o   31.918   2.1451   28.736   2.8263   35.100   3.2278 -6.364164 4.290275 
1 1 1   -7   14   23 o   52.055   2.0178   52.187   2.3239   51.923   3.2993 0.2648239 4.035610 
1 1 1   -7   14   24 o   34.192   2.0427   32.214   2.5657   36.171   3.1793 -3.957214 4.085382 
1 1 1   -7   14   25 o   53.791   2.0463   54.338   2.4571   53.245   3.2729 1.092197 4.092596 
1 1 1   -7   14   26 o   19.964   2.9476   25.897   3.0944   14.031   5.0177 11.86578 5.895114 
1 1 1   -7   14   27 o   22.490   3.0685   23.847   3.4500   21.133   5.0754 2.714277 6.137002 
1 1 1   -7   14   28 o   52.225   2.0940   50.102   3.0259   54.347   2.8953 -4.245033 4.187956 
1 1 1   -7   14   29 o   9.8226   3.1408   9.4371   4.2947   10.208   4.5842 -0.7710276 6.281682 
1 1 1   -7   14   30 o   34.654   3.2423   39.860   4.5601   29.448   4.6105 10.41185 6.484688 
1 1 1   -7   15    1 o   66.648   2.4401   66.951   3.7411   66.344   3.1339 0.6072922 4.880297 
1 1 1   -7   15    2 o   30.328   2.5573   30.608   3.7671   30.047   3.4596 0.5608749 5.114624 
1 1 1   -7   15    3 o   74.602   2.4769   76.141   3.6640   73.062   3.3339 3.078529 4.953746 
1 1 1   -7   15    4 o   59.990   2.2887   60.883   3.0929   59.097   3.3744 1.785442 4.577405 
1 1 1   -7   15    5 o   40.701   1.8755   39.941   2.0073   41.461   3.1688 -1.519203 3.751097 
1 1 1   -7   15    6 o   88.955   2.5103   90.918   2.6725   86.992   4.2503 3.926666 5.020685 
1 1 1   -7   15    7 o   50.356   1.9318   51.208   2.0814   49.505   3.2550 1.702682 3.863518 
1 1 1   -7   15    8 o   12.539   3.2574   13.452   4.1754   11.625   5.0009 1.827624 6.514785 
1 1 1   -7   15    9 o   92.736   2.6673   93.248   2.8588   92.225   4.5039 1.023148 5.334584 
1 1 1   -7   15   10 o   56.376   1.9512   58.628   2.1115   54.125   3.2817 4.503403 3.902307 
1 1 1   -7   15   11 o   84.638   2.5103   85.665   2.9220   83.612   4.0826 2.053421 5.020526 
1 1 1   -7   15   12 o   29.608   1.8900   29.809   2.3370   29.407   2.9711 0.4017506 3.780091 
1 1 1   -7   15   13 f   11.057   4.0563   11.057   4.0563  ?   ?       ?      ? 
1 1 1   -7   15   14 o  101.220   3.1783  101.220   3.1783  ?   ?       ?      ? 
1 1 1   -7   15   15 o   40.597   2.4230   40.597   2.4230  ?   ?       ?      ? 
1 1 1   -7   15   16 o   48.675   2.7995   48.675   2.7995  ?   ?       ?      ? 
1 1 1   -7   15   17 o   60.065   2.3073   60.065   2.3073  ?   ?       ?      ? 
1 1 1   -7   15   18 o   80.201   2.7854   80.201   2.7854  ?   ?       ?      ? 
1 1 1   -7   15   19 o   37.457   2.4975   37.457   2.4975  ?   ?       ?      ? 
1 1 1   -7   15   20 o   34.662   2.0929   35.428   2.5534   33.896   3.3169 1.532829 4.185897 
1 1 1   -7   15   21 o   30.741   2.2863   29.462   2.9624   32.019   3.4832 -2.556486 4.572577 
1 1 1   -7   15   22 o   60.113   2.1335   59.373   2.6859   60.854   3.3156 -1.481224 4.267031 
1 1 1   -7   15   23 o   21.650   2.9236   23.557   3.2174   19.743   4.8823 3.814730 5.847110 
1 1 1   -7   15   24 o   20.343   3.0508   16.056   4.5808   24.629   4.0307 -8.572557 6.101643 
1 1 1   -7   15   25 f   12.368   3.3881   11.613   4.5320   13.122   5.0375 -1.509072 6.776142 
1 1 1   -7   15   26 o   18.441   3.3267   20.685   3.9296   16.198   5.3689 4.486145 6.653335 
1 1 1   -7   15   27 o   34.156   2.3274   31.231   3.0094   37.080   3.5511 -5.849300 4.654752 
1 1 1   -7   15   28 o   28.904   3.2014   22.468   5.3402   35.340   3.5324 -12.87205 6.402775 
1 1 1   -7   15   29 o   12.282   3.4984   11.148   4.9859   13.416   4.9088 -2.268727 6.996824 
1 1 1   -7   15   30 o   20.244   4.1744   18.997   6.5890   21.491   5.1273 -2.493998 8.348878 
1 1 1   -7   16    1 o   56.836   2.2036   59.419   3.1687   54.254   3.0631 5.165428 4.407191 
1 1 1   -7   16    2 o   52.526   2.2672   51.183   3.2118   53.869   3.2008 -2.686546 4.534454 
1 1 1   -7   16    3 o   93.529   2.7037   94.482   3.8495   92.575   3.7975 1.907883 5.407358 
1 1 1   -7   16    4 o  118.231   3.4193  119.015   4.7385  117.448   4.9309 1.567520 6.838696 
1 1 1   -7   16    5 o  163.043   4.1308  167.344   4.4468  158.742   6.9628 8.601059 8.261639 
1 1 1   -7   16    6 o  126.510   3.5176  127.790   3.5346  125.230   6.0829 2.559380 7.035274 
1 1 1   -7   16    7 o   46.227   1.8487   45.502   2.1052   46.952   3.0396 -1.449772 3.697480 
1 1 1   -7   16    8 o   34.404   2.1131   34.989   2.3037   33.818   3.5432 1.171104 4.226244 
1 1 1   -7   16    9 o   49.245   1.9770   52.663   1.9662   45.827   3.4304 6.836006 3.953947 
1 1 1   -7   16   10 o   58.522   1.8885   58.198   2.1921   58.845   3.0758 -0.6471138 3.776996 
1 1 1   -7   16   11 o   37.092   1.7310   38.023   2.0772   36.160   2.7695 1.862572 3.461909 
1 1 1   -7   16   12 o   23.165   2.8858   20.114   3.8530   26.216   4.2971 -6.102404 5.771555 
1 1 1   -7   16   13 o   94.045   2.6099   96.086   2.7463   92.005   4.4390 4.081688 5.219893 
1 1 1   -7   16   14 o   37.045   2.3020   37.045   2.3020  ?   ?       ?      ? 
1 1 1   -7   16   15 o   58.553   2.2055   58.553   2.2055  ?   ?       ?      ? 
1 1 1   -7   16   16 o   11.329   4.3013   11.329   4.3013  ?   ?       ?      ? 
1 1 1   -7   16   17 o   24.476   3.3828   24.476   3.3828  ?   ?       ?      ? 
1 1 1   -7   16   18 o   15.934   4.5459   15.934   4.5459  ?   ?       ?      ? 
1 1 1   -7   16   19 o   20.375   4.0028   20.375   4.0028  ?   ?       ?      ? 
1 1 1   -7   16   20 o   26.135   3.2579   26.135   3.2579  ?   ?       ?      ? 
1 1 1   -7   16   21 o   17.021   3.3859   15.615   4.6529   18.427   4.9201 -2.811519 6.771736 
1 1 1   -7   16   22 o   29.093   2.4167   29.270   3.0636   28.916   3.7385 0.3540592 4.833430 
1 1 1   -7   16   23 o   35.479   2.2179   30.297   3.2029   40.660   3.0688 -10.36230 4.435786 
1 1 1   -7   16   24 o   32.044   2.3008   32.367   2.9782   31.722   3.5077 0.6444035 4.601514 
1 1 1   -7   16   25 o   9.7230   3.0491   8.8426   4.0135   10.603   4.5912 -1.760786 6.098100 
1 1 1   -7   16   26 o   13.352   3.6504   13.780   5.2536   12.923   5.0695 0.8571196 7.300721 
1 1 1   -7   16   27 o   64.954   3.1764   62.407   5.4540   67.501   3.2576 -5.094036 6.352850 
1 1 1   -7   16   28 o   22.145   3.4598   15.835   5.6421   28.456   4.0059 -12.62091 6.919633 
1 1 1   -7   16   29 o   23.643   3.1126   26.326   3.2389   20.960   5.3163 5.365936 6.225282 
1 1 1   -7   17    1 o   25.553   3.4202   29.982   4.4890   21.125   5.1614 8.856968 6.840389 
1 1 1   -7   17    2 o   65.072   2.4417   64.971   3.5363   65.172   3.3678 -0.2009506 4.883406 
1 1 1   -7   17    3 o   50.360   2.3245   51.199   3.3455   49.520   3.2280 1.679314 4.648933 
1 1 1   -7   17    4 o   50.003   2.2878   51.028   3.3203   48.978   3.1482 2.050053 4.575506 
1 1 1   -7   17    5 o   27.133   2.7537   28.590   2.6003   25.675   4.8549 2.915482 5.507395 
1 1 1   -7   17    6 o   11.919   3.3449   11.932   4.2690   11.907   5.1507 0.2497196E-01 6.689877 
1 1 1   -7   17    7 o   45.602   1.9161   46.036   2.1195   45.168   3.1929 0.8672295 3.832282 
1 1 1   -7   17    8 o   36.345   1.9497   37.532   2.1461   35.158   3.2556 2.374256 3.899371 
1 1 1   -7   17    9 o   25.330   2.5504   23.251   2.9328   27.409   4.1734 -4.157654 5.100840 
1 1 1   -7   17   10 o   82.724   2.1582   83.665   2.4739   81.784   3.5370 1.881165 4.316302 
1 1 1   -7   17   11 o   52.774   1.9581   54.525   2.0635   51.022   3.3286 3.503258 3.916289 
1 1 1   -7   17   12 o   56.426   2.0225   57.739   2.1438   55.114   3.4303 2.624596 4.045088 
1 1 1   -7   17   13 o   75.353   2.1112   78.272   2.4132   72.435   3.4649 5.837074 4.222426 
1 1 1   -7   17   14 o   28.682   2.6534   28.682   2.6534  ?   ?       ?      ? 
1 1 1   -7   17   15 o   45.454   2.3703   45.454   2.3703  ?   ?       ?      ? 
1 1 1   -7   17   16 f   26.945   3.0938   26.945   3.0938  ?   ?       ?      ? 
1 1 1   -7   17   17 o   37.876   2.4681   37.876   2.4681  ?   ?       ?      ? 
1 1 1   -7   17   18 f   11.990   4.2613   11.990   4.2613  ?   ?       ?      ? 
1 1 1   -7   17   19 o   15.307   4.8162   15.307   4.8162  ?   ?       ?      ? 
1 1 1   -7   17   20 o   70.282   2.7631   70.282   2.7631  ?   ?       ?      ? 
1 1 1   -7   17   21 o   38.433   3.0474   38.433   3.0474  ?   ?       ?      ? 
1 1 1   -7   17   22 o   47.452   2.5566   47.452   2.5566  ?   ?       ?      ? 
1 1 1   -7   17   23 o   28.466   2.6468   24.984   3.7036   31.947   3.7822 -6.963861 5.293559 
1 1 1   -7   17   24 o   24.427   3.3644   23.769   4.8783   25.086   4.6345 -1.317192 6.728815 
1 1 1   -7   17   25 o   14.299   3.7716   14.134   5.3991   14.465   5.2677 -0.3309069 7.543176 
1 1 1   -7   17   26 o   14.269   4.0389   14.112   5.9625   14.427   5.4499 -0.3152905 8.077894 
1 1 1   -7   17   27 o   28.457   4.1137   28.018   4.0276   28.897   7.1741 -0.8791542 8.227369 
1 1 1   -7   17   28 o   14.266   3.8458   15.536   5.5098   12.997   5.3667 2.539505 7.691525 
1 1 1   -7   18    1 o   72.812   2.7220   76.358   3.9160   69.266   3.7818 7.092613 5.443997 
1 1 1   -7   18    2 o   88.741   2.7976   90.348   4.0993   87.134   3.8082 3.214119 5.595240 
1 1 1   -7   18    3 o   74.461   2.5722   75.123   3.4171   73.798   3.8456 1.325386 5.144446 
1 1 1   -7   18    4 o   27.308   3.2094   25.957   4.8776   28.659   4.1726 -2.701542 6.418813 
1 1 1   -7   18    5 o   34.875   1.9300   35.844   2.3168   33.907   3.0875 1.936279 3.860093 
1 1 1   -7   18    6 o   55.442   1.9210   56.846   2.1345   54.039   3.1944 2.806744 3.841969 
1 1 1   -7   18    7 o   11.216   3.1329   11.295   4.2960   11.136   4.5612 0.1590118 6.265824 
1 1 1   -7   18    8 o   45.781   1.9116   44.608   2.1284   46.955   3.1761 -2.347008 3.823266 
1 1 1   -7   18    9 o   74.999   2.2558   76.354   2.4073   73.644   3.8156 2.710518 4.511539 
1 1 1   -7   18   10 o   17.801   3.3624   14.399   4.3252   21.202   5.1494 -6.803385 6.724822 
1 1 1   -7   18   11 o   78.331   2.3061   78.719   2.6185   77.943   3.7969 0.7765274 4.612252 
1 1 1   -7   18   12 o   59.406   1.9099   60.927   2.1730   57.886   3.1415 3.041138 3.819799 
1 1 1   -7   18   13 o   35.884   2.0358   35.965   2.4560   35.803   3.2474 0.1617546 4.071506 
1 1 1   -7   18   14 o   27.306   2.8116   27.306   2.8116  ?   ?       ?      ? 
1 1 1   -7   18   15 o   23.832   3.5435   23.832   3.5435  ?   ?       ?      ? 
1 1 1   -7   18   16 o   23.777   3.3029   23.777   3.3029  ?   ?       ?      ? 
1 1 1   -7   18   17 o   30.782   2.8486   30.782   2.8486  ?   ?       ?      ? 
1 1 1   -7   18   18 o   19.206   4.3713   19.206   4.3713  ?   ?       ?      ? 
1 1 1   -7   18   19 o   22.597   3.3245   22.597   3.3245  ?   ?       ?      ? 
1 1 1   -7   18   20 o   27.813   3.4129   27.813   3.4129  ?   ?       ?      ? 
1 1 1   -7   18   21 o   35.360   3.1408   35.360   3.1408  ?   ?       ?      ? 
1 1 1   -7   18   22 o   18.075   5.7727   18.075   5.7727  ?   ?       ?      ? 
1 1 1   -7   18   23 o   52.783   3.0991   52.783   3.0991  ?   ?       ?      ? 
1 1 1   -7   18   24 o   12.972   3.6124   12.918   5.1195   13.026   5.0979 -0.1081800 7.224802 
1 1 1   -7   18   25 o   18.594   3.8405   20.757   5.2872   16.432   5.5717 4.325211 7.680989 
1 1 1   -7   18   26 o   53.212   2.4991   51.270   3.6751   55.154   3.3876 -3.883896 4.998258 
1 1 1   -7   18   27 o   18.194   3.9951   14.950   5.6866   21.437   5.6132 -6.486160 7.990277 
1 1 1   -7   19    1 o   34.727   4.7322   34.954   7.5828   34.501   5.6636 0.4529762 9.464476 
1 1 1   -7   19    2 o   20.957   5.3843   23.074   8.1794   18.841   7.0043 4.233473 10.76865 
1 1 1   -7   19    3 o   51.465   2.3049   52.921   3.5169   50.009   2.9802 2.911888 4.609843 
1 1 1   -7   19    4 o   54.415   1.9670   55.682   2.3252   53.149   3.1733 2.532871 3.933973 
1 1 1   -7   19    5 o   40.588   2.0081   40.545   2.2377   40.630   3.3350 -0.8558655E-01 4.016113 
1 1 1   -7   19    6 o   57.104   1.9053   54.661   2.2824   59.546   3.0515 -4.884853 3.810656 
1 1 1   -7   19    7 o   69.001   2.0417   68.676   2.3507   69.327   3.3390 -0.6511002 4.083465 
1 1 1   -7   19    8 o   38.578   2.0156   39.273   2.2578   37.884   3.3396 1.389000 4.031211 
1 1 1   -7   19    9 o   27.151   2.6456   29.184   2.6047   25.119   4.6056 4.064713 5.291106 
1 1 1   -7   19   10 o   44.504   1.8354   41.234   2.2716   47.775   2.8834 -6.541416 3.670714 
1 1 1   -7   19   11 o   68.252   2.0941   67.336   2.4451   69.168   3.4003 -1.832085 4.188194 
1 1 1   -7   19   12 o   41.096   2.0145   41.493   2.2889   40.700   3.3156 0.7933807 4.028923 
1 1 1   -7   19   13 o   16.415   3.3138   10.687   4.2448   22.142   5.0898 -11.45429 6.627537 
1 1 1   -7   19   14 o   16.503   4.3925   16.503   4.3925  ?   ?       ?      ? 
1 1 1   -7   19   15 o   29.752   2.7551   29.752   2.7551  ?   ?       ?      ? 
1 1 1   -7   19   16 o   35.441   2.6754   35.441   2.6754  ?   ?       ?      ? 
1 1 1   -7   19   17 o   43.102   5.2240   43.102   5.2240  ?   ?       ?      ? 
1 1 1   -7   19   18 o   22.371   3.3476   22.371   3.3476  ?   ?       ?      ? 
1 1 1   -7   19   19 o   44.444   2.6947   44.444   2.6947  ?   ?       ?      ? 
1 1 1   -7   19   20 o   38.534   3.1081   38.534   3.1081  ?   ?       ?      ? 
1 1 1   -7   19   21 o   26.089   3.1574   26.089   3.1574  ?   ?       ?      ? 
1 1 1   -7   19   22 o   18.726   4.3831   18.726   4.3831  ?   ?       ?      ? 
1 1 1   -7   19   23 o   17.907   6.0071   17.907   6.0071  ?   ?       ?      ? 
1 1 1   -7   19   24 o   20.246   5.4290   20.246   5.4290  ?   ?       ?      ? 
1 1 1   -7   19   25 o   26.558   4.8026   26.558   4.8026  ?   ?       ?      ? 
1 1 1   -7   19   26 o   51.014   2.4937   50.659   3.5482   51.369   3.5049 -0.7098312 4.987393 
1 1 1   -7   20    1 o   32.735   4.8838   32.701   7.6475   32.769   6.0763 -0.6749725E-01 9.767623 
1 1 1   -7   20    2 o   24.539   4.7115   20.446   6.6187   28.633   6.7070 -8.186678 9.422944 
1 1 1   -7   20    3 o   73.256   4.0463   76.192   5.7933   70.321   5.6504 5.871407 8.092587 
1 1 1   -7   20    4 o   26.086   4.4731   26.696   5.4810   25.477   7.0707 1.219492 8.946290 
1 1 1   -7   20    5 o   52.924   2.7564   55.242   2.1883   50.605   5.0598 4.637093 5.512751 
1 1 1   -7   20    6 o   63.535   2.0591   65.408   2.5894   61.663   3.2024 3.745411 4.118282 
1 1 1   -7   20    7 o   42.167   2.1338   45.691   2.6188   38.642   3.3697 7.049591 4.267688 
1 1 1   -7   20    8 o   22.449   3.9459   22.613   3.5749   22.286   7.0358 0.3272820 7.891862 
1 1 1   -7   20    9 o   37.166   2.9920   37.075   2.8302   37.258   5.2725 -0.1838760 5.984081 
1 1 1   -7   20   10 o   33.376   3.4555   37.744   2.3656   29.008   6.4935 8.735415 6.910995 
1 1 1   -7   20   11 o   45.524   2.8345   45.497   2.7098   45.552   4.9794 -0.5492401E-01 5.669025 
1 1 1   -7   20   12 o   35.011   3.1554   34.793   2.9119   35.229   5.5989 -0.4355621 6.310849 
1 1 1   -7   20   13 o   23.766   4.2110   21.548   4.3913   25.984   7.1867 -4.436447 8.422069 
1 1 1   -7   20   14 o   37.593   2.9025   37.593   2.9025  ?   ?       ?      ? 
1 1 1   -7   20   15 o   14.202   5.0065   14.202   5.0065  ?   ?       ?      ? 
1 1 1   -7   20   16 o   25.223   2.8969   25.223   2.8969  ?   ?       ?      ? 
1 1 1   -7   20   17 o   26.289   3.5702   26.289   3.5702  ?   ?       ?      ? 
1 1 1   -7   20   18 o   31.767   3.1329   31.767   3.1329  ?   ?       ?      ? 
1 1 1   -7   20   19 o   16.639   4.3995   16.639   4.3995  ?   ?       ?      ? 
1 1 1   -7   20   20 o   31.719   3.6407   31.719   3.6407  ?   ?       ?      ? 
1 1 1   -7   20   21 o   23.719   4.8417   23.719   4.8417  ?   ?       ?      ? 
1 1 1   -7   20   22 f   14.282   5.4743   14.282   5.4743  ?   ?       ?      ? 
1 1 1   -7   20   23 o   21.094   5.5007   21.094   5.5007  ?   ?       ?      ? 
1 1 1   -7   20   24 o   13.559   5.9268   13.559   5.9268  ?   ?       ?      ? 
1 1 1   -7   20   25 o   20.066   6.6853   20.066   6.6853  ?   ?       ?      ? 
1 1 1   -7   21    1 o   23.853   4.8853   24.407   6.5778   23.299   7.2249 1.108177 9.770690 
1 1 1   -7   21    2 o   17.574   4.4325   16.019   7.2042   19.129   5.1661 -3.109947 8.865056 
1 1 1   -7   21    3 o   15.349   4.1701   14.083   4.8441   16.614   6.7892 -2.531051 8.340158 
1 1 1   -7   21    4 o   57.958   3.1504   58.903   2.8013   57.013   5.6438 1.889778 6.300746 
1 1 1   -7   21    5 o   78.345   3.4578   79.182   3.0758   77.508   6.1939 1.674629 6.915514 
1 1 1   -7   21    6 o   41.708   2.7921   38.849   2.8854   44.567   4.7810 -5.718079 5.584214 
1 1 1   -7   21    7 o   26.837   3.9736   26.901   3.7496   26.773   7.0070 0.1276207 7.947155 
1 1 1   -7   21    8 o   10.894   3.1369   12.559   4.6651   9.2278   4.1950 3.331499 6.273828 
1 1 1   -7   21    9 f   41.756   2.1378   41.005   2.7740   42.507   3.2536 -1.501831 4.275647 
1 1 1   -7   21   10 f   16.284   3.8752   18.147   4.4199   14.420   6.3667 3.726576 7.750482 
1 1 1   -7   21   11 o   23.840   4.1083   25.608   3.7287   22.071   7.3219 3.537163 8.216626 
1 1 1   -7   21   12 o   15.967   4.2630   12.962   4.6144   18.972   7.1694 -6.009916 8.526000 
1 1 1   -7   21   13 o   15.717   4.5371   16.219   6.2311   15.214   6.5964 1.004139 9.074137 
1 1 1   -7   21   14 o   42.066   2.6786   42.066   2.6786  ?   ?       ?      ? 
1 1 1   -7   21   15 o   50.273   2.7108   50.273   2.7108  ?   ?       ?      ? 
1 1 1   -7   21   16 o   47.894   2.9017   47.894   2.9017  ?   ?       ?      ? 
1 1 1   -7   21   17 o   16.728   4.5578   16.728   4.5578  ?   ?       ?      ? 
1 1 1   -7   21   18 f   30.650   3.7170   30.650   3.7170  ?   ?       ?      ? 
1 1 1   -7   21   19 o   25.232   4.1617   25.232   4.1617  ?   ?       ?      ? 
1 1 1   -7   21   20 o   14.721   6.0191   14.721   6.0191  ?   ?       ?      ? 
1 1 1   -7   21   21 o   12.684   5.2163   12.684   5.2163  ?   ?       ?      ? 
1 1 1   -7   21   22 o   30.989   4.0053   30.989   4.0053  ?   ?       ?      ? 
1 1 1   -7   21   23 o   18.133   5.5055   18.133   5.5055  ?   ?       ?      ? 
1 1 1   -7   21   24 o   10.905   4.7170   10.905   4.7170  ?   ?       ?      ? 
1 1 1   -7   22    1 o   23.621   5.3555   30.860   8.2424   16.382   6.8401 14.47829 10.71097 
1 1 1   -7   22    2 o   21.948   4.7651   25.887   6.3712   18.008   7.0876 7.878891 9.530283 
1 1 1   -7   22    3 o   29.651   4.0268   32.450   3.4621   26.853   7.2715 5.597269 8.053603 
1 1 1   -7   22    4 o   42.525   2.0898   41.766   2.6774   43.284   3.2096 -1.518078 4.179672 
1 1 1   -7   22    5 o   29.847   4.1693   30.889   4.8856   28.804   6.7575 2.084278 8.338631 
1 1 1   -7   22    6 o   25.526   2.8441   23.545   3.7830   27.508   4.2480 -3.963081 5.688264 
1 1 1   -7   22    7 o   28.348   3.8975   30.314   3.4271   26.382   7.0013 3.931465 7.795027 
1 1 1   -7   22    8 o   21.779   4.3317   20.144   4.8210   23.414   7.1981 -3.269550 8.663428 
1 1 1   -7   22    9 o   12.145   3.4024   7.4855   3.6491   16.804   5.7437 -9.318602 6.804870 
1 1 1   -7   22   10 o   29.841   2.4852   32.515   2.8296   27.167   4.0863 5.347857 4.970346 
1 1 1   -7   22   11 o   58.100   3.0599   58.520   2.9079   57.681   5.3849 0.8393669 6.119877 
1 1 1   -7   22   12 o   30.406   3.8913   32.343   3.0729   28.469   7.1503 3.874157 7.782641 
1 1 1   -7   22   13 o   30.624   4.0180   33.493   3.5253   27.755   7.2215 5.737965 8.036045 
1 1 1   -7   22   14 o   15.445   4.7587   15.445   4.7587  ?   ?       ?      ? 
1 1 1   -7   22   15 o   43.564   2.8890   43.564   2.8890  ?   ?       ?      ? 
1 1 1   -7   22   16 o   45.446   2.7628   45.446   2.7628  ?   ?       ?      ? 
1 1 1   -7   22   17 o   13.211   4.9490   13.211   4.9490  ?   ?       ?      ? 
1 1 1   -7   22   18 o   26.215   3.0860   26.215   3.0860  ?   ?       ?      ? 
1 1 1   -7   22   19 o   13.313   5.1603   13.313   5.1603  ?   ?       ?      ? 
1 1 1   -7   22   20 o   11.562   4.9321   11.562   4.9321  ?   ?       ?      ? 
1 1 1   -7   22   21 o   13.854   5.4886   13.854   5.4886  ?   ?       ?      ? 
1 1 1   -7   22   22 f   20.605   5.3832   20.605   5.3832  ?   ?       ?      ? 
1 1 1   -7   23    1 o   15.963   4.7222   15.215   6.4375   16.710   6.9104 -1.494969 9.444304 
1 1 1   -7   23    2 o   12.861   4.0102   11.654   4.9229   14.067   6.3317 -2.412953 8.020329 
1 1 1   -7   23    3 o   21.079   3.2576   25.602   3.4062   16.556   5.5538 9.045876 6.515115 
1 1 1   -7   23    4 o   18.026   4.4781   16.430   5.2295   19.622   7.2710 -3.192429 8.956273 
1 1 1   -7   23    5 o   35.328   2.4868   35.741   2.8017   34.915   4.1095 0.8258514 4.973657 
1 1 1   -7   23    6 o   19.346   4.3078   19.452   4.7556   19.239   7.1842 0.2130203 8.615561 
1 1 1   -7   23    7 o   13.507   3.9307   13.749   5.0025   13.265   6.0643 0.4840145 7.861337 
1 1 1   -7   23    8 o   15.059   4.2931   13.689   5.2237   16.429   6.8145 -2.740419 8.586296 
1 1 1   -7   23    9 o   27.897   4.1147   32.456   3.9602   23.338   7.2139 9.117811 8.229405 
1 1 1   -7   23   10 o   24.135   4.2613   26.530   3.9383   21.740   7.5581 4.789434 8.522603 
1 1 1   -7   23   11 o   11.845   3.5055   13.277   5.2154   10.414   4.6853 2.862248 7.010926 
1 1 1   -7   23   12 o   16.567   4.3807   14.562   4.9476   18.572   7.2307 -4.010358 8.761367 
1 1 1   -7   23   13 o   15.233   4.3484   14.327   5.3136   16.138   6.8849 -1.810766 8.696897 
1 1 1   -7   23   14 o   30.606   3.7515   30.606   3.7515  ?   ?       ?      ? 
1 1 1   -7   23   15 o   15.648   4.6854   15.648   4.6854  ?   ?       ?      ? 
1 1 1   -7   23   16 o   22.563   4.7926   22.563   4.7926  ?   ?       ?      ? 
1 1 1   -7   23   17 o   14.874   5.0067   14.874   5.0067  ?   ?       ?      ? 
1 1 1   -7   23   18 o   10.007   4.4811   10.007   4.4811  ?   ?       ?      ? 
1 1 1   -7   23   19 o   14.880   5.4376   14.880   5.4376  ?   ?       ?      ? 
1 1 1   -7   23   20 o   21.089   4.4905   21.089   4.4905  ?   ?       ?      ? 
1 1 1   -7   24    1 o   19.416   5.1324   21.183   8.4258   17.650   5.8627 3.532028 10.26474 
1 1 1   -7   24    2 o   11.589   3.8300   10.531   4.8462   12.647   5.9322 -2.115922 7.660048 
1 1 1   -7   24    3 o   32.343   3.8125   30.418   3.7153   34.267   6.6586 -3.848688 7.624971 
1 1 1   -7   24    4 o   30.734   3.9518   31.361   3.3879   30.108   7.1407 1.252495 7.903611 
1 1 1   -7   24    5 o   29.686   3.9533   29.078   3.8124   30.295   6.9268 -1.217802 7.906679 
1 1 1   -7   24    6 f   21.236   3.6618   23.452   4.8103   19.021   5.5223 4.430916 7.323577 
1 1 1   -7   24    7 o   15.343   4.2611   14.621   5.1167   16.066   6.8152 -1.444978 8.522219 
1 1 1   -7   24    8 o   14.888   4.3243   10.451   4.6313   19.324   7.3041 -8.873251 8.648638 
1 1 1   -7   24    9 o   20.661   3.8576   25.554   3.7193   15.769   6.7595 9.784882 7.715239 
1 1 1   -7   24   10 o   13.416   4.0982   12.860   5.1892   13.972   6.3446 -1.112033 8.196433 
1 1 1   -7   24   11 o   13.162   3.6611   14.463   5.3523   11.861   4.9966 2.602628 7.322111 
1 1 1   -7   24   12 o   14.408   4.2405   12.401   4.8497   16.416   6.9577 -4.014155 8.481057 
1 1 1   -7   24   13 o   19.719   5.0076   19.612   6.6950   19.825   7.4486 -0.2130127 10.01524 
1 1 1   -7   24   14 o   11.215   3.5882   11.882   5.1216   10.548   5.0268 1.333926 7.176330 
1 1 1   -7   24   15 o   14.785   4.7864   14.785   4.7864  ?   ?       ?      ? 
1 1 1   -7   24   16 o   18.917   4.6676   18.917   4.6676  ?   ?       ?      ? 
1 1 1   -7   24   17 o   17.640   4.9260   17.640   4.9260  ?   ?       ?      ? 
1 1 1   -7   24   18 o   17.875   5.1465   17.875   5.1465  ?   ?       ?      ? 
1 1 1   -7   25    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -7   25    2 o   14.736   4.2020   15.077   5.3349   14.395   6.4934 0.6818686 8.403911 
1 1 1   -7   25    3 o   16.281   4.4970   14.084   5.2500   18.478   7.3027 -4.394612 8.994033 
1 1 1   -7   25    4 o   16.517   3.6333   19.602   4.9225   13.432   5.3453 6.170211 7.266579 
1 1 1   -7   25    5 o   14.900   4.2237   14.695   5.2457   15.105   6.6213 -0.4100809 8.447368 
1 1 1   -7   25    6 f   23.446   4.3507   22.936   4.4946   23.956   7.4508 -1.020058 8.701458 
1 1 1   -7   25    7 o   20.731   4.6278   20.016   5.3307   21.447   7.5663 -1.430067 9.255570 
1 1 1   -7   25    8 o   11.380   3.6733   11.609   4.9732   11.152   5.4073 0.4566507 7.346591 
1 1 1   -7   25    9 o   12.620   3.9606   11.229   4.7275   14.011   6.3559 -2.781429 7.921294 
1 1 1   -7   25   10 o   20.240   4.5907   21.479   5.4273   19.001   7.4056 2.477774 9.181422 
1 1 1   -7   25   11 o   15.922   4.4943   13.595   5.2643   18.249   7.2858 -4.654572 8.988636 
1 1 1   -7   25   12 o   10.916   3.3274   10.372   4.5556   11.459   4.8512 -1.086158 6.654880 
1 1 1   -7   25   13 o   12.355   3.8896   13.090   5.3417   11.620   5.6554 1.470068 7.779276 
1 1 1   -7   25   14 o   14.959   5.6748   14.959   5.6748  ?   ?       ?      ? 
1 1 1   -6  -30    1 o   24.373   3.5605   23.628   4.8645   25.117   5.2006 -1.488619 7.121049 
1 1 1   -6  -30    2 o   13.053   3.7972   13.992   5.5256   12.113   5.2098 1.879247 7.594324 
1 1 1   -6  -29    1 o   17.341   4.5541   17.158   7.0766   17.524   5.7343 -0.3660183 9.108274 
1 1 1   -6  -29    2 o   12.766   4.0108   12.885   6.0475   12.647   5.2701 0.2385349 8.021642 
1 1 1   -6  -29    3 o   21.421   4.6766   20.350   7.6569   22.492   5.3716 -2.141647 9.353203 
1 1 1   -6  -29    4 o   29.300   3.1328   29.117   4.4560   29.482   4.4048 -0.3647747 6.265670 
1 1 1   -6  -29    5 o   24.725   3.7490   25.652   5.1606   23.798   5.4395 1.853954 7.497972 
1 1 1   -6  -28    1 o   11.406   3.4236   11.244   4.8613   11.568   4.8221 -0.3246193 6.847216 
1 1 1   -6  -28    2 o   32.156   4.2801   26.625   7.7276   37.686   3.6825 -11.06058 8.560194 
1 1 1   -6  -28    3 o   19.361   4.5385   18.768   7.3072   19.953   5.3848 -1.184738 9.076955 
1 1 1   -6  -28    4 o   24.525   4.3162   20.002   7.5093   29.049   4.2579 -9.046761 8.632431 
1 1 1   -6  -28    5 o   13.529   4.2079   16.818   7.0116   10.240   4.6544 6.577950 8.415877 
1 1 1   -6  -28    6 o   25.682   3.3332   22.910   5.0652   28.455   4.3342 -5.545248 6.666458 
1 1 1   -6  -28    7 o   18.382   3.8062   23.013   5.2742   13.752   5.4893 9.261868 7.612433 
1 1 1   -6  -27    1 o   30.490   3.7005   32.343   6.5700   28.637   3.4073 3.705648 7.401021 
1 1 1   -6  -27    2 o   14.611   4.2629   16.546   6.9221   12.675   4.9774 3.871305 8.525873 
1 1 1   -6  -27    3 o   38.531   2.3370   38.126   3.8048   38.937   2.7148 -0.8109474 4.673975 
1 1 1   -6  -27    4 o   38.551   3.5583   35.538   6.5302   41.564   2.8287 -6.026150 7.116586 
1 1 1   -6  -27    5 o   13.695   4.2580   14.485   6.5329   12.904   5.4630 1.580504 8.516084 
1 1 1   -6  -27    6 o   35.827   4.0141   33.460   7.4781   38.193   2.9206 -4.732513 8.028220 
1 1 1   -6  -27    7 o   14.501   4.3323   16.580   7.0822   12.422   4.9919 4.157733 8.664665 
1 1 1   -6  -27    8 o   10.757   3.3773   10.271   4.7397   11.244   4.8125 -0.9731750 6.754644 
1 1 1   -6  -27    9 o   18.885   4.6650   21.676   6.0926   16.094   7.0659 5.581520 9.329909 
1 1 1   -6  -26    1 o   30.814   2.5418   30.218   3.8550   31.411   3.3141 -1.192919 5.083698 
1 1 1   -6  -26    2 o   56.458   2.9932   57.197   5.2251   55.718   2.9216 1.478783 5.986420 
1 1 1   -6  -26    3 o   12.545   3.8531   12.079   5.7492   13.010   5.1315 -0.9307127 7.706181 
1 1 1   -6  -26    4 o   52.405   2.1739   50.161   3.2506   54.648   2.8875 -4.486790 4.347878 
1 1 1   -6  -26    5 o   65.967   3.5924   63.591   6.4276   68.343   3.2106 -4.752693 7.184825 
1 1 1   -6  -26    6 o   49.046   3.1035   51.934   5.2930   46.159   3.2423 5.775436 6.207090 
1 1 1   -6  -26    7 o   13.594   4.1631   14.781   6.6398   12.407   5.0238 2.373875 8.326182 
1 1 1   -6  -26    8 o   16.963   4.8865   16.657   7.0535   17.268   6.7645 -0.6116085 9.772959 
1 1 1   -6  -26    9 o   20.187   5.1068   22.727   7.6790   17.647   6.7344 5.079933 10.21369 
1 1 1   -6  -26   10 o   15.637   4.3986   14.536   5.5215   16.737   6.8486 -2.200888 8.797173 
1 1 1   -6  -26   11 o   12.721   4.1599   11.401   5.5616   14.041   6.1878 -2.639749 8.319819 
1 1 1   -6  -25    1 o   42.673   2.0634   44.315   2.9916   41.030   2.8426 3.285744 4.126732 
1 1 1   -6  -25    2 o   32.685   2.5482   29.140   4.2001   36.231   2.8864 -7.090904 5.096323 
1 1 1   -6  -25    3 o   13.715   3.9407   16.949   6.4371   10.482   4.5474 6.467533 7.881326 
1 1 1   -6  -25    4 o   32.260   3.8408   30.977   6.8712   33.543   3.4342 -2.565651 7.681576 
1 1 1   -6  -25    5 o   36.318   2.2164   35.508   3.5750   37.129   2.6211 -1.620201 4.432891 
1 1 1   -6  -25    6 o   32.377   3.5850   34.295   6.3535   30.458   3.3228 3.836409 7.169940 
1 1 1   -6  -25    7 o   25.981   4.4994   26.526   7.2700   25.437   5.3034 1.088728 8.998798 
1 1 1   -6  -25    8 o   32.059   5.0606   29.475   7.2827   34.644   7.0287 -5.169090 10.12129 
1 1 1   -6  -25    9 o   27.033   5.7818   21.928   7.7337   32.139   8.5968 -10.21089 11.56357 
1 1 1   -6  -25   10 o   28.130   5.0318   31.174   4.2099   25.086   9.1406 6.088106 10.06350 
1 1 1   -6  -25   11 o   13.992   4.1566   11.747   4.9684   16.237   6.6651 -4.489472 8.313175 
1 1 1   -6  -25   12 o   16.200   4.4118   14.733   5.5367   17.667   6.8704 -2.933871 8.823685 
1 1 1   -6  -25   13 o   13.621   4.4304   14.258   6.4846   12.983   6.0386 1.275146 8.860886 
1 1 1   -6  -24    1 o   16.593   3.3615   13.911   5.3275   19.275   4.1006 -5.364690 6.722901 
1 1 1   -6  -24    2 o   29.218   3.0070   31.991   4.9999   26.444   3.3422 5.546675 6.014080 
1 1 1   -6  -24    3 o   17.727   3.3817   18.399   5.0152   17.055   4.5379 1.343441 6.763499 
1 1 1   -6  -24    4 o   39.947   2.3408   39.491   3.8213   40.404   2.7045 -0.9136963 4.681521 
1 1 1   -6  -24    5 o   46.532   2.2776   46.180   3.8484   46.884   2.4373 -0.7030525 4.555258 
1 1 1   -6  -24    6 o   15.936   3.8858   15.346   5.8505   16.526   5.1156 -1.180311 7.771655 
1 1 1   -6  -24    7 o   43.044   2.7918   44.663   3.6292   41.425   4.2432 3.238182 5.583504 
1 1 1   -6  -24    8 o   22.953   4.7622   15.887   5.9517   30.018   7.4358 -14.13138 9.524380 
1 1 1   -6  -24    9 o   44.742   4.5932   45.289   5.8393   44.195   7.0917 1.094215 9.186378 
1 1 1   -6  -24   10 o   18.094   4.9869   16.084   5.3676   20.103   8.4063 -4.019487 9.973825 
1 1 1   -6  -24   11 o   14.436   4.0546   15.024   5.3919   13.847   6.0568 1.177166 8.109109 
1 1 1   -6  -24   12 o   14.972   4.2918   12.331   5.1126   17.614   6.8950 -5.283219 8.583668 
1 1 1   -6  -24   13 o   16.694   4.3611   16.205   5.4083   17.182   6.8429 -0.9769707 8.722116 
1 1 1   -6  -24   14 o   24.697   4.3596   29.484   4.2797   19.911   7.5967 9.573515 8.719288 
1 1 1   -6  -23    1 o   59.062   1.9015   59.404   3.1514   58.721   2.1286 0.6833191 3.802975 
1 1 1   -6  -23    2 o   19.877   3.1862   17.958   5.0364   21.797   3.9040 -3.838837 6.372319 
1 1 1   -6  -23    3 o   33.567   2.5635   34.894   4.2125   32.240   2.9227 2.654045 5.127084 
1 1 1   -6  -23    4 o   46.196   1.8794   45.664   2.9335   46.729   2.3500 -1.065151 3.758754 
1 1 1   -6  -23    5 o   24.672   3.0356   25.528   5.1104   23.815   3.2777 1.712185 6.071166 
1 1 1   -6  -23    6 o   40.313   2.6922   36.684   3.2169   43.943   4.3178 -7.258476 5.384418 
1 1 1   -6  -23    7 o   22.137   4.5099   20.971   5.8296   23.302   6.8828 -2.331648 9.019829 
1 1 1   -6  -23    8 o   15.237   4.1718   15.455   5.7658   15.019   6.0309 0.4362564 8.343620 
1 1 1   -6  -23    9 o   38.507   3.2433   37.844   4.2317   39.170   4.9162 -1.326572 6.486588 
1 1 1   -6  -23   10 o   40.024   3.1453   39.439   3.4041   40.609   5.2899 -1.169796 6.290555 
1 1 1   -6  -23   11 o   34.183   3.7180   37.842   4.2096   30.525   6.1297 7.317118 7.435949 
1 1 1   -6  -23   12 o   14.784   4.5812   14.109   6.3745   15.459   6.5814 -1.350221 9.162376 
1 1 1   -6  -23   13 o   17.243   5.3491   12.861   6.0311   21.625   8.8362 -8.763833 10.69819 
1 1 1   -6  -23   14 o   16.406   5.2301   15.191   6.6749   17.621   8.0537 -2.430171 10.46025 
1 1 1   -6  -23   15 o   25.527   6.1290   28.374   7.9364   22.680   9.3419 5.693850 12.25796 
1 1 1   -6  -23   16 o   29.281   5.2964   34.027   3.9312   24.536   9.8363 9.491529 10.59278 
1 1 1   -6  -22    1 o   36.997   1.9766   37.265   3.2600   36.729   2.2360 0.5357628 3.953153 
1 1 1   -6  -22    2 o   46.577   1.8584   47.038   2.9978   46.117   2.1972 0.9209976 3.716838 
1 1 1   -6  -22    3 o   69.454   2.1021   68.298   3.2787   70.609   2.6315 -2.311264 4.204130 
1 1 1   -6  -22    4 o   31.840   2.6581   31.584   4.2566   32.096   3.1849 -0.5122776 5.316225 
1 1 1   -6  -22    5 o   11.778   3.4889   13.339   5.5084   10.217   4.2835 3.122263 6.977820 
1 1 1   -6  -22    6 o   47.163   2.5598   49.208   3.6507   45.119   3.5892 4.088432 5.119590 
1 1 1   -6  -22    7 o   41.571   2.8762   40.846   3.6327   42.297   4.4602 -1.450932 5.752370 
1 1 1   -6  -22    8 o   32.089   3.3719   30.992   4.2120   33.186   5.2665 -2.194044 6.743701 
1 1 1   -6  -22    9 o   16.137   4.0923   15.884   4.8197   16.390   6.6150 -0.5053663 8.184566 
1 1 1   -6  -22   10 o   35.932   3.4310   35.539   4.1406   36.326   5.4720 -0.7873688 6.862053 
1 1 1   -6  -22   11 o   26.346   3.9715   25.646   5.2506   27.046   5.9600 -1.400127 7.942999 
1 1 1   -6  -22   12 o   16.914   4.5997   14.544   5.7596   19.284   7.1732 -4.740101 9.199369 
1 1 1   -6  -22   13 o   47.141   2.9656   46.450   3.7116   47.832   4.6264 -1.382122 5.931242 
1 1 1   -6  -22   14 o   43.897   5.0234   47.098   3.7107   40.695   9.3364 6.402184 10.04677 
1 1 1   -6  -22   15 o   30.659   4.8545   27.808   7.2259   33.509   6.4848 -5.701534 9.709083 
1 1 1   -6  -22   16 o   14.085   4.4528   14.994   6.5403   13.176   6.0443 1.818892 8.905586 
1 1 1   -6  -22   17 o   18.838   5.0618   17.456   7.0566   20.221   7.2589 -2.764206 10.12361 
1 1 1   -6  -21    1 o   91.954   2.3039   92.507   3.6955   91.400   2.7524 1.107681 4.607824 
1 1 1   -6  -21    2 o   28.039   2.3033   32.283   3.5055   23.796   2.9888 8.487221 4.606658 
1 1 1   -6  -21    3 o   48.499   1.8569   45.288   3.0780   51.709   2.0779 -6.421005 3.713715 
1 1 1   -6  -21    4 o   36.276   2.3652   33.263   4.1009   39.290   2.3579 -6.027222 4.730401 
1 1 1   -6  -21    5 o   94.076   3.1012   94.743   4.0017   93.409   4.7389 1.334404 6.202460 
1 1 1   -6  -21    6 o   42.379   2.7878   40.980   3.5761   43.778   4.2778 -2.797592 5.575671 
1 1 1   -6  -21    7 f   37.569   2.5939   37.977   3.6460   37.162   3.6905 0.8145561 5.187789 
1 1 1   -6  -21    8 o   45.709   2.7838   42.700   3.5335   48.719   4.3027 -6.018494 5.567642 
1 1 1   -6  -21    9 o   32.378   3.0444   31.124   3.0704   33.632   5.2581 -2.508240 6.088895 
1 1 1   -6  -21   10 o   38.667   3.0692   39.817   3.6107   37.516   4.9641 2.301403 6.138380 
1 1 1   -6  -21   11 o   26.861   3.7486   27.696   4.6050   26.026   5.9162 1.669165 7.497204 
1 1 1   -6  -21   12 o   38.052   3.3331   38.625   4.0083   37.479   5.3266 1.146069 6.666209 
1 1 1   -6  -21   13 o   24.868   3.8989   23.882   4.3252   25.855   6.4884 -1.973337 7.797838 
1 1 1   -6  -21   14 o   15.610   4.2483   11.801   4.9218   19.419   6.9258 -7.618295 8.496531 
1 1 1   -6  -21   15 o   14.988   4.2778   11.779   4.9640   18.197   6.9684 -6.418376 8.555675 
1 1 1   -6  -21   16 o   17.877   4.6902   16.583   6.1194   19.172   7.1096 -2.588636 9.380490 
1 1 1   -6  -21   17 o   17.521   4.7979   19.214   7.1488   15.827   6.4010 3.387054 9.595779 
1 1 1   -6  -21   18 o   15.667   4.6253   14.992   6.5322   16.343   6.5502 -1.350278 9.250680 
1 1 1   -6  -21   19 o   21.002   5.3423   21.133   7.7149   20.871   7.3919 0.2612171 10.68456 
1 1 1   -6  -20    1 o   82.045   2.3377   80.399   3.9850   83.691   2.4450 -3.291573 4.675326 
1 1 1   -6  -20    2 o   26.718   2.4971   26.008   4.1742   27.428   2.7419 -1.419779 4.994250 
1 1 1   -6  -20    3 o   61.595   1.9056   58.853   3.1389   64.336   2.1618 -5.482883 3.811294 
1 1 1   -6  -20    4 o   59.184   1.8456   57.144   2.8637   61.224   2.3289 -4.079922 3.691176 
1 1 1   -6  -20    5 o   31.896   3.1740   29.362   4.3953   34.430   4.5802 -5.068230 6.347982 
1 1 1   -6  -20    6 o   34.090   3.1832   34.129   3.9009   34.051   5.0312 0.7877731E-01 6.366350 
1 1 1   -6  -20    7 o   35.831   2.2865   34.026   3.1084   37.637   3.3541 -3.610577 4.572990 
1 1 1   -6  -20    8 o   60.763   2.9586   62.525   3.6712   59.001   4.6407 3.523815 5.917267 
1 1 1   -6  -20    9 o   39.013   3.0774   41.079   3.7157   36.946   4.9067 4.133095 6.154846 
1 1 1   -6  -20   10 f   44.995   2.8269   42.965   3.4781   47.026   4.4574 -4.061302 5.653817 
1 1 1   -6  -20   11 o   19.625   4.4638   18.539   5.7442   20.710   6.8342 -2.170897 8.927553 
1 1 1   -6  -20   12 o   30.153   3.3084   29.529   4.4396   30.777   4.9064 -1.248018 6.616828 
1 1 1   -6  -20   13 o   48.277   2.9925   51.963   3.8380   44.590   4.5924 7.373322 5.984968 
1 1 1   -6  -20   14 o   56.835   2.7880   55.485   3.7261   58.185   4.1483 -2.700302 5.576049 
1 1 1   -6  -20   15 o   41.566   3.1411   43.285   3.7934   39.846   5.0076 3.438782 6.282173 
1 1 1   -6  -20   16 o   19.330   4.4963   21.013   6.0610   17.646   6.6431 3.366955 8.992576 
1 1 1   -6  -20   17 o   14.302   4.3034   13.626   5.7355   14.977   6.4172 -1.350581 8.606760 
1 1 1   -6  -20   18 o   17.942   4.4476   18.754   5.5394   17.130   6.9598 1.624306 8.895159 
1 1 1   -6  -20   19 o   19.965   5.1973   17.875   7.0736   22.055   7.6166 -4.180216 10.39460 
1 1 1   -6  -20   20 o   24.619   5.2408   26.271   7.5715   22.967   7.2483 3.303984 10.48170 
1 1 1   -6  -19    1 o   75.790   2.0863   78.344   3.4320   73.235   2.3731 5.108459 4.172567 
1 1 1   -6  -19    2 f  106.472   2.6732  111.926   4.3226  101.018   3.1464 10.90803 5.346475 
1 1 1   -6  -19    3 o   63.942   1.9133   68.994   3.0224   58.891   2.3469 10.10291 3.826573 
1 1 1   -6  -19    4 o  108.792   2.8326  116.452   4.4861  101.131   3.4596 15.32162 5.665147 
1 1 1   -6  -19    5 o   13.292   3.7394   15.279   5.7957   11.304   4.7268 3.974493 7.478803 
1 1 1   -6  -19    6 o   18.005   3.8549   16.558   5.8357   19.452   5.0385 -2.894449 7.709891 
1 1 1   -6  -19    7 o   63.166   2.6039   61.407   2.8785   64.926   4.3399 -3.518402 5.207747 
1 1 1   -6  -19    8 o   52.573   2.8595   51.007   3.6936   54.138   4.3663 -3.130608 5.718992 
1 1 1   -6  -19    9 o   85.885   3.2981   86.284   4.6475   85.485   4.6809 0.7992554 6.596229 
1 1 1   -6  -19   10 o   45.140   2.4867   43.372   3.6405   46.907   3.3885 -3.535519 4.973499 
1 1 1   -6  -19   11 o   61.673   3.0327   61.167   4.0005   62.180   4.5592 -1.012981 6.065488 
1 1 1   -6  -19   12 o   47.459   2.7049   45.272   3.6469   49.646   3.9958 -4.374149 5.409834 
1 1 1   -6  -19   13 o   27.307   3.8566   21.588   5.8960   33.025   4.9731 -11.43719 7.713263 
1 1 1   -6  -19   14 o   30.681   2.9743   30.539   3.1808   30.823   5.0269 -0.2847347 5.948688 
1 1 1   -6  -19   15 o   38.122   3.0460   41.681   2.8925   34.562   5.3615 7.118801 6.091973 
1 1 1   -6  -19   16 o   26.104   3.7011   21.947   4.9801   30.262   5.4763 -8.314766 7.402118 
1 1 1   -6  -19   17 o   50.670   3.1621   53.635   3.9931   47.705   4.9040 5.930569 6.324149 
1 1 1   -6  -19   18 o   19.019   4.5122   21.837   6.1675   16.202   6.5879 5.634701 9.024386 
1 1 1   -6  -19   19 o   12.332   3.9705   11.706   5.2791   12.958   5.9321 -1.251950 7.940907 
1 1 1   -6  -19   20 o   15.726   4.4170   14.654   5.8432   16.799   6.6254 -2.145519 8.833972 
1 1 1   -6  -19   21 o   21.350   5.2579   26.439   7.9442   16.261   6.8901 10.17856 10.51586 
1 1 1   -6  -18    1 o   54.634   1.6852   59.483   2.6913   49.785   2.0290 9.697662 3.370452 
1 1 1   -6  -18    2 o   59.188   1.8846   58.077   3.2487   60.298   1.9110 -2.220924 3.769124 
1 1 1   -6  -18    3 o   89.948   2.1741   88.639   3.4985   91.256   2.5822 -2.617058 4.348216 
1 1 1   -6  -18    4 o  162.885   5.4860  162.327   7.7981  163.442   7.7184 -1.115158 10.97199 
1 1 1   -6  -18    5 o  147.698   6.1859  149.240   8.2532  146.156   9.2168 3.084595 12.37189 
1 1 1   -6  -18    6 o   29.642   3.6351   30.426   4.2348   28.858   5.9096 1.567945 7.270261 
1 1 1   -6  -18    7 o  113.027   4.1504  113.791   4.2485  112.263   7.1312 1.528114 8.300801 
1 1 1   -6  -18    8 o   59.834   2.9592   58.303   4.0148   61.365   4.3483 -3.061947 5.918346 
1 1 1   -6  -18    9 o  102.191   3.9831  102.754   4.9473  101.628   6.2438 1.125534 7.966267 
1 1 1   -6  -18   10 o   77.642   3.1366   76.120   4.5307   79.164   4.3390 -3.043968 6.273261 
1 1 1   -6  -18   11 o   62.956   2.5807   64.653   3.8603   61.258   3.4261 3.395527 5.161364 
1 1 1   -6  -18   12 o   35.081   2.4691   32.191   3.1856   37.972   3.7732 -5.780861 4.938117 
1 1 1   -6  -18   13 o   13.393   4.0034   10.916   4.9648   15.870   6.2816 -4.954907 8.006755 
1 1 1   -6  -18   14 o   55.889   2.6963   54.709   3.6899   57.069   3.9325 -2.359966 5.392599 
1 1 1   -6  -18   15 o   50.177   2.7853   52.582   3.6560   47.773   4.2030 4.809036 5.570639 
1 1 1   -6  -18   16 o   20.320   4.1410   24.189   5.4814   16.452   6.2084 7.737459 8.281901 
1 1 1   -6  -18   17 o   15.670   4.1491   12.196   5.3202   19.144   6.3683 -6.947548 8.298168 
1 1 1   -6  -18   18 o   28.342   3.9972   34.749   3.9632   21.935   6.9429 12.81433 7.994452 
1 1 1   -6  -18   19 o   38.681   3.0471   34.715   4.3375   42.648   4.2809 -7.932587 6.094211 
1 1 1   -6  -18   20 o   13.196   4.0037   12.055   5.0398   14.337   6.2223 -2.282150 8.007342 
1 1 1   -6  -18   21 o   15.612   4.3832   14.291   5.8053   16.933   6.5689 -2.641547 8.766470 
1 1 1   -6  -18   22 o   24.195   5.3466   21.667   7.8159   26.723   7.2979 -5.055265 10.69330 
1 1 1   -6  -17    1 o   38.086   1.7105   38.797   2.8221   37.376   1.9334 1.421295 3.420905 
1 1 1   -6  -17    2 o   72.030   1.8746   72.549   2.9839   71.511   2.2700 1.037590 3.749171 
1 1 1   -6  -17    3 o   78.809   2.0773   80.909   3.4597   76.708   2.3003 4.201172 4.154580 
1 1 1   -6  -17    4 o   13.543   3.4868   11.584   4.7367   15.502   5.1182 -3.918307 6.973677 
1 1 1   -6  -17    5 o  109.241   3.1406  109.498   4.3932  108.985   4.4892 0.5130768 6.281173 
1 1 1   -6  -17    6 o   52.042   2.5223   50.537   2.6757   53.548   4.2766 -3.011284 5.044683 
1 1 1   -6  -17    7 o  116.459   4.9632  117.904   6.6501  115.014   7.3695 2.890297 9.926382 
1 1 1   -6  -17    8 o   82.161   2.4248   82.231   3.2428   82.090   3.6061 0.1402893 4.849691 
1 1 1   -6  -17    9 o   14.791   3.7387   16.235   5.7415   13.347   4.7903 2.888434 7.477430 
1 1 1   -6  -17   10 o  103.075   3.4504  104.926   5.3040  101.224   4.4146 3.702309 6.900809 
1 1 1   -6  -17   11 o   98.398   4.3150   99.714   5.9437   97.082   6.2570 2.632095 8.629989 
1 1 1   -6  -17   12 o   50.139   2.7117   52.397   3.4640   47.881   4.1731 4.516182 5.423409 
1 1 1   -6  -17   13 o   41.408   2.4286   42.793   2.6401   40.022   4.0771 2.771812 4.857226 
1 1 1   -6  -17   14 o   13.570   3.9029   13.827   5.5981   13.314   5.4400 0.5135422 7.805857 
1 1 1   -6  -17   15 f   41.256   2.7218   39.783   3.6532   42.729   4.0357 -2.946194 5.443618 
1 1 1   -6  -17   16 o   49.658   2.6279   49.570   3.4056   49.745   4.0031 -0.1750755 5.255724 
1 1 1   -6  -17   17 o   54.966   2.8933   57.731   3.5320   52.201   4.5836 5.530415 5.786556 
1 1 1   -6  -17   18 o   30.965   3.4520   29.729   4.5050   32.201   5.2317 -2.472725 6.904071 
1 1 1   -6  -17   19 o   40.868   3.1463   43.980   3.8060   37.756   5.0111 6.224136 6.292599 
1 1 1   -6  -17   20 o   40.622   3.3313   41.537   3.9786   39.707   5.3443 1.829952 6.662633 
1 1 1   -6  -17   21 o   27.914   4.0627   29.516   4.7964   26.312   6.5587 3.204149 8.125398 
1 1 1   -6  -17   22 o   11.845   3.9045   10.718   5.0004   12.973   5.9979 -2.254837 7.808903 
1 1 1   -6  -17   23 o   16.917   4.6731   14.868   5.9722   18.966   7.1890 -4.097254 9.346124 
1 1 1   -6  -16    1 o  163.558   4.2456  182.187   6.8191  144.929   5.0597 37.25777 8.491183 
1 1 1   -6  -16    2 o  124.028   3.4631  123.060   5.8754  124.995   3.6676 -1.935295 6.926147 
1 1 1   -6  -16    3 o   60.757   1.8785   62.053   3.1966   59.461   1.9740 2.592182 3.756969 
1 1 1   -6  -16    4 o  169.743   5.5716  171.591   7.5390  167.896   8.2058 3.694275 11.14325 
1 1 1   -6  -16    5 o   63.105   2.2987   62.729   3.3154   63.482   3.1851 -0.7529297 4.597437 
1 1 1   -6  -16    6 o  102.435   3.7288  101.973   3.9148  102.897   6.3474 -0.9241104 7.457563 
1 1 1   -6  -16    7 o  120.191   4.1513  120.461   6.7876  119.921   4.7813 0.5398026 8.302526 
1 1 1   -6  -16    8 o   74.612   3.0947   74.568   4.3787   74.655   4.3745 -0.8660126E-01 6.189490 
1 1 1   -6  -16    9 o   85.526   3.5800   85.781   5.1618   85.271   4.9618 0.5102692 7.159917 
1 1 1   -6  -16   10 f   56.632   2.5827   57.024   2.5419   56.239   4.4968 0.7844849 5.165473 
1 1 1   -6  -16   11 o   38.250   3.0333   37.526   3.9092   38.974   4.6393 -1.448196 6.066700 
1 1 1   -6  -16   12 o   20.229   4.3134   18.966   5.8868   21.492   6.3063 -2.525726 8.626894 
1 1 1   -6  -16   13 o   18.778   3.8108   14.750   5.7410   22.806   5.0129 -8.056720 7.621567 
1 1 1   -6  -16   14 o   36.532   2.4726   34.818   3.2661   38.245   3.7132 -3.427315 4.945262 
1 1 1   -6  -16   15 o   60.162   2.7493   58.925   3.8090   61.399   3.9655 -2.473766 5.498533 
1 1 1   -6  -16   16 o   38.492   2.7179   38.431   3.6558   38.553   4.0228 -0.1226997 5.435790 
1 1 1   -6  -16   17 o   44.517   2.7833   44.708   3.5385   44.326   4.2973 0.3826141 5.566677 
1 1 1   -6  -16   18 o   44.384   2.8563   44.144   3.7594   44.624   4.3012 -0.4794807 5.712597 
1 1 1   -6  -16   19 o   51.482   2.7960   51.704   3.7750   51.260   4.1255 0.4441032 5.591988 
1 1 1   -6  -16   20 o   11.044   3.5104   11.539   4.8953   10.550   5.0328 0.9891176 7.020882 
1 1 1   -6  -16   21 o   13.905   4.1187   14.561   5.8020   13.250   5.8473 1.310730 8.237403 
1 1 1   -6  -16   22 o   21.404   4.0997   27.889   5.0856   14.918   6.4318 12.97085 8.199464 
1 1 1   -6  -16   23 o   16.297   4.6123   15.111   5.9767   17.484   7.0264 -2.372469 9.224502 
1 1 1   -6  -16   24 o   17.533   4.7534   12.587   5.5912   22.478   7.6887 -9.891393 9.506746 
1 1 1   -6  -15    1 o  100.763   2.6856  106.050   4.1987   95.476   3.3497 10.57386 5.371150 
1 1 1   -6  -15    2 o  120.895   3.2662  123.333   5.4066  118.456   3.6664 4.876503 6.532480 
1 1 1   -6  -15    3 f   51.453   1.7068   51.747   2.9012   51.160   1.7989 0.5870667 3.413676 
1 1 1   -6  -15    4 o  140.031   4.4992  138.817   6.6612  141.244   6.0498 -2.426987 8.998422 
1 1 1   -6  -15    5 o  128.662   3.9228  132.393   5.2942  124.930   5.7901 7.463402 7.845610 
1 1 1   -6  -15    6 o  165.248   6.0953  166.389   6.1656  164.106   10.516 2.283051 12.19055 
1 1 1   -6  -15    7 o   87.865   3.3309   86.795   4.5150   88.934   4.8984 -2.139091 6.661830 
1 1 1   -6  -15    8 f   37.141   2.6902   37.095   3.4479   37.187   4.1306 -0.9199524E-01 5.380490 
1 1 1   -6  -15    9 o   90.000   3.4437   92.765   5.0653   87.235   4.6667 5.529114 6.887321 
1 1 1   -6  -15   10 o   41.711   2.7165   39.440   3.7123   43.982   3.9670 -4.541626 5.433052 
1 1 1   -6  -15   11 o   94.393   3.6748   96.182   5.0436   92.605   5.3459 3.576363 7.349579 
1 1 1   -6  -15   12 o   53.774   2.3977   56.537   2.4871   51.011   4.1001 5.525734 4.795486 
1 1 1   -6  -15   13 o   97.028   3.5085   95.951   4.8981   98.105   5.0246 -2.154564 7.016996 
1 1 1   -6  -15   14 o   12.383   3.3180   8.8655   3.9130   15.901   5.3595 -7.035930 6.635962 
1 1 1   -6  -15   15 o   59.808   2.7509   58.298   3.8388   61.317   3.9412 -3.018742 5.501737 
1 1 1   -6  -15   16 o   36.515   3.5083   49.322   3.2523   23.708   6.2174 25.61429 7.016623 
1 1 1   -6  -15   17 o   14.260   3.8857   14.174   5.5054   14.346   5.4850 -0.1719418 7.771367 
1 1 1   -6  -15   18 f   18.480   4.0950   19.998   5.6018   16.962   5.9746 3.036196 8.190020 
1 1 1   -6  -15   19 o   28.858   3.6321   31.665   4.1416   26.052   5.9678 5.613043 7.264186 
1 1 1   -6  -15   20 o   21.636   4.3105   19.568   5.8920   23.705   6.2933 -4.136980 8.620953 
1 1 1   -6  -15   21 o   28.372   4.0119   30.144   4.4784   26.600   6.6578 3.543825 8.023874 
1 1 1   -6  -15   22 o   28.370   4.1467   31.124   4.4040   25.616   7.0275 5.507229 8.293403 
1 1 1   -6  -15   23 o   15.760   4.4709   16.383   6.0229   15.137   6.6090 1.245792 8.941737 
1 1 1   -6  -15   24 o   20.787   4.7785   15.789   6.1290   25.785   7.3328 -9.996794 9.556942 
1 1 1   -6  -15   25 o   14.308   4.3946   11.906   5.6882   16.710   6.7004 -4.804504 8.789202 
1 1 1   -6  -14    1 o  178.004   4.1269  175.635   6.6650  180.373   4.8687 -4.738220 8.253853 
1 1 1   -6  -14    2 o  133.033   3.5334  132.185   6.0358  133.881   3.6755 -1.696274 7.066839 
1 1 1   -6  -14    3 o  180.833   4.6230  183.782   7.6583  177.883   5.1807 5.898529 9.246024 
1 1 1   -6  -14    4 o   97.593   2.7908   97.821   4.1232   97.365   3.7620 0.4556198 5.581510 
1 1 1   -6  -14    5 o  159.586   5.0090  164.024   7.3990  155.148   6.7539 8.876740 10.01798 
1 1 1   -6  -14    6 o  141.370   4.6494  147.501   5.2089  135.238   7.7030 12.26311 9.298859 
1 1 1   -6  -14    7 o  101.678   3.9948  101.689   4.8748  101.666   6.3300 0.2391052E-01 7.989549 
1 1 1   -6  -14    8 o   47.826   2.0522   45.360   2.4294   50.293   3.3082 -4.932266 4.104403 
1 1 1   -6  -14    9 o   81.689   3.1763   83.906   4.9335   79.473   4.0022 4.432930 6.352684 
1 1 1   -6  -14   10 o   27.670   3.3624   25.539   4.5950   29.801   4.9102 -4.261374 6.724883 
1 1 1   -6  -14   11 o   32.288   2.9172   31.089   4.0322   33.487   4.2168 -2.398325 5.834446 
1 1 1   -6  -14   12 o   40.750   2.0491   41.055   2.5797   40.446   3.1844 0.6090851 4.098227 
1 1 1   -6  -14   13 o   39.316   2.4003   39.140   3.7186   39.492   3.0361 -0.3515015 4.800572 
1 1 1   -6  -14   14 o   57.385   2.7266   55.412   3.8621   59.359   3.8498 -3.947018 5.453133 
1 1 1   -6  -14   15 o   90.523   3.4224   91.181   4.5565   89.865   5.1077 1.316483 6.844767 
1 1 1   -6  -14   16 o   48.778   2.4556   46.499   3.4302   51.056   3.5148 -4.557255 4.911234 
1 1 1   -6  -14   17 o   15.133   4.0297   15.382   5.5496   14.884   5.8442 0.4981489 8.059338 
1 1 1   -6  -14   18 o   48.654   2.6690   49.597   3.2878   47.712   4.2054 1.885288 5.338098 
1 1 1   -6  -14   19 o   77.892   3.3299   81.412   4.0129   74.373   5.3150 7.039604 6.659798 
1 1 1   -6  -14   20 o   34.454   3.7243   46.659   3.5594   22.249   6.5432 24.41025 7.448677 
1 1 1   -6  -14   21 f   35.865   2.9358   35.583   3.6177   36.148   4.6248 -0.5650444 5.871662 
1 1 1   -6  -14   22 o   49.369   2.7168   43.923   3.8655   54.815   3.8187 -10.89273 5.433651 
1 1 1   -6  -14   23 o   12.694   3.9705   13.857   5.7319   11.532   5.4959 2.325708 7.941020 
1 1 1   -6  -14   24 o   26.132   3.8966   35.628   4.2266   16.636   6.5476 18.99162 7.793244 
1 1 1   -6  -14   25 o   14.765   4.3597   14.348   5.9219   15.182   6.3999 -0.8342695 8.719392 
1 1 1   -6  -13    1 o  269.171   6.3788  295.523   9.5196  242.819   8.4931 52.70358 12.75756 
1 1 1   -6  -13    2 o  103.208   2.3728  101.911   3.9161  104.504   2.6803 -2.593422 4.745513 
1 1 1   -6  -13    3 o  197.533   4.7734  214.123   6.9669  180.943   6.5272 33.17967 9.546804 
1 1 1   -6  -13    4 o   69.568   1.9981   69.012   2.9347   70.123   2.7124 -1.111542 3.996162 
1 1 1   -6  -13    5 o   98.289   3.0585  103.910   3.9565   92.667   4.6652 11.24327 6.117004 
1 1 1   -6  -13    6 o   54.979   1.7964   55.791   2.5370   54.167   2.5440 1.624046 3.592835 
1 1 1   -6  -13    7 o   32.633   2.3460   32.389   2.8126   32.878   3.7555 -0.4890022 4.691964 
1 1 1   -6  -13    8 o   64.205   2.4847   63.852   3.3932   64.559   3.6306 -0.7065964 4.969425 
1 1 1   -6  -13    9 o  102.443   3.9448  107.260   6.2547   97.626   4.8089 9.634102 7.889609 
1 1 1   -6  -13   10 o   66.596   3.0349   65.591   4.0394   67.600   4.5304 -2.009674 6.069727 
1 1 1   -6  -13   11 o   47.160   2.2646   50.070   3.4062   44.249   2.9851 5.820850 4.529166 
1 1 1   -6  -13   12 o  132.894   4.9995  131.141   7.3056  134.646   6.8272 -3.504303 9.999088 
1 1 1   -6  -13   13 o   54.336   2.7278   53.656   3.7918   55.015   3.9225 -1.359230 5.455611 
1 1 1   -6  -13   14 o   25.854   3.7328   31.152   4.2686   20.556   6.1248 10.59678 7.465554 
1 1 1   -6  -13   15 o   94.022   3.5687  100.381   5.5423   87.662   4.4973 12.71928 7.137370 
1 1 1   -6  -13   16 o   40.300   2.4928   41.998   3.0398   38.601   3.9517 3.396328 4.985609 
1 1 1   -6  -13   17 o   49.891   3.1224   64.325   3.8812   35.458   4.8923 28.86717 6.244836 
1 1 1   -6  -13   18 o   66.484   2.7852   63.911   4.0520   69.057   3.8224 -5.145889 5.570401 
1 1 1   -6  -13   19 o   43.245   2.3906   43.688   2.9230   42.802   3.7837 0.8859596 4.781278 
1 1 1   -6  -13   20 o   38.624   3.2412   43.232   3.4934   34.016   5.4606 9.216255 6.482396 
1 1 1   -6  -13   21 o   21.430   3.9640   27.113   4.9215   15.746   6.2156 11.36669 7.928064 
1 1 1   -6  -13   22 o   26.057   3.9498   33.527   3.8386   18.586   6.9042 14.94121 7.899577 
1 1 1   -6  -13   23 o   12.060   3.8263   11.550   5.2337   12.569   5.5830 -1.018646 7.652542 
1 1 1   -6  -13   24 o   11.179   3.6542   11.936   5.3516   10.421   4.9772 1.514397 7.308349 
1 1 1   -6  -13   25 o   14.267   4.2762   11.501   5.2459   17.034   6.7547 -5.533020 8.552466 
1 1 1   -6  -13   26 o   16.052   4.7862   13.584   6.1853   18.519   7.3057 -4.935834 9.572433 
1 1 1   -6  -12    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6  -12    2 o  259.138   6.3367  265.105   10.025  253.170   7.7527 11.93524 12.67339 
1 1 1   -6  -12    3 o  235.397   5.1928  246.825   8.3143  223.969   6.2235 22.85632 10.38551 
1 1 1   -6  -12    4 o   66.789   1.8953   67.005   2.7058   66.572   2.6547 0.4338608 3.790598 
1 1 1   -6  -12    5 o   91.857   2.6028   93.012   3.7192   90.702   3.6422 2.309502 5.205623 
1 1 1   -6  -12    6 f  121.476   3.4567  120.218   4.8788  122.734   4.8983 -2.516548 6.913470 
1 1 1   -6  -12    7 o   66.100   1.8663   65.160   2.6981   67.040   2.5794 -1.880829 3.732646 
1 1 1   -6  -12    8 o  119.671   4.1027  120.217   5.5453  119.124   6.0481 1.092720 8.205471 
1 1 1   -6  -12    9 o  148.251   5.8626  150.015   8.8162  146.487   7.7301 3.528229 11.72518 
1 1 1   -6  -12   10 o   51.868   2.2888   51.440   3.3055   52.297   3.1668 -0.8569260 4.577623 
1 1 1   -6  -12   11 o  105.225   3.9556  116.134   5.1035   94.316   6.0448 21.81870 7.911125 
1 1 1   -6  -12   12 o  166.354   5.5119  166.997   7.7707  165.710   7.8192 1.286804 11.02373 
1 1 1   -6  -12   13 o   70.351   2.8739   70.321   3.8554   70.380   4.2629 -0.5889893E-01 5.747719 
1 1 1   -6  -12   14 o   35.788   2.7495   33.713   3.8540   37.864   3.9226 -4.150192 5.499069 
1 1 1   -6  -12   15 o   61.796   2.8320   76.553   3.9675   47.039   4.0423 29.51365 5.664033 
1 1 1   -6  -12   16 o   85.612   2.9007   85.447   4.3204   85.777   3.8717 -0.3303452 5.801332 
1 1 1   -6  -12   17 o   52.367   2.5241   54.388   3.6731   50.345   3.4631 4.043262 5.048246 
1 1 1   -6  -12   18 o   17.966   3.8430   15.133   5.5605   20.800   5.3061 -5.666332 7.685959 
1 1 1   -6  -12   19 o   37.465   2.7119   40.414   3.4037   34.516   4.2228 5.898056 5.423745 
1 1 1   -6  -12   20 o   26.951   3.4175   39.919   3.5564   13.983   5.8369 25.93554 6.834988 
1 1 1   -6  -12   21 o   23.915   3.7803   26.933   3.7299   20.896   6.5765 6.037691 7.560616 
1 1 1   -6  -12   22 o   16.532   4.2478   16.536   5.8982   16.528   6.1144 0.8014679E-02 8.495526 
1 1 1   -6  -12   23 o   9.6877   3.2163   9.4128   4.3249   9.9627   4.7618 -0.5498400 6.432662 
1 1 1   -6  -12   24 o   40.798   3.2657   39.234   4.4521   42.363   4.7789 -3.129257 6.531336 
1 1 1   -6  -12   25 o   31.022   4.0421   32.036   4.7740   30.009   6.5241 2.027193 8.084221 
1 1 1   -6  -12   26 o   14.669   4.3743   11.077   5.1868   18.262   7.0453 -7.185243 8.748672 
1 1 1   -6  -12   27 o   13.539   4.1810   11.394   4.9534   15.685   6.7370 -4.291229 8.362067 
1 1 1   -6  -11    1 o  188.581   4.3034  185.673   7.0929  191.489   4.8752 -5.815994 8.606781 
1 1 1   -6  -11    2 o  223.300   5.4830  231.151   8.8837  215.450   6.4292 15.70033 10.96604 
1 1 1   -6  -11    3 o   72.125   1.6720   74.646   2.6026   69.604   2.0999 5.042099 3.344078 
1 1 1   -6  -11    4 o  265.019   7.2252  263.415   10.007  266.624   10.425 -3.208893 14.45037 
1 1 1   -6  -11    5 o  169.493   4.4332  170.608   6.3485  168.377   6.1894 2.231140 8.866373 
1 1 1   -6  -11    6 o  128.993   3.4897  130.297   4.6622  127.689   5.1939 2.607216 6.979477 
1 1 1   -6  -11    7 o   43.140   1.5406   41.671   2.1983   44.609   2.1589 -2.938633 3.081115 
1 1 1   -6  -11    8 o  122.409   3.8701  123.039   4.9432  121.779   5.9560 1.259689 7.740140 
1 1 1   -6  -11    9 o  120.654   3.9280  115.057   5.4351  126.251   5.6725 -11.19386 7.856097 
1 1 1   -6  -11   10 o   88.554   2.8681   88.553   3.8666   88.556   4.2372 -0.2693176E-02 5.736247 
1 1 1   -6  -11   11 o  129.161   4.3864  134.023   5.9024  124.298   6.4903 9.724709 8.772779 
1 1 1   -6  -11   12 o   56.546   2.3298   58.241   3.5887   54.851   2.9720 3.389683 4.659570 
1 1 1   -6  -11   13 o   44.840   2.0288   44.990   2.9531   44.689   2.7827 0.3011551 4.057607 
1 1 1   -6  -11   14 o   29.133   2.6696   28.464   3.9215   29.801   3.6235 -1.336445 5.339286 
1 1 1   -6  -11   15 o  115.051   3.9830  114.729   6.4759  115.373   4.6388 -0.6433792 7.965937 
1 1 1   -6  -11   16 o  127.831   4.3709  124.240   6.1331  131.423   6.2292 -7.182854 8.741713 
1 1 1   -6  -11   17 o   87.797   2.9736   85.864   4.2437   89.730   4.1666 -3.865494 5.947242 
1 1 1   -6  -11   18 o   39.818   2.9778   53.110   3.2659   26.526   4.9802 26.58376 5.955504 
1 1 1   -6  -11   19 o   75.214   2.8263   70.554   4.1144   79.874   3.8760 -9.320442 5.652534 
1 1 1   -6  -11   20 o   15.725   4.0218   15.035   5.6646   16.416   5.7107 -1.381544 8.043632 
1 1 1   -6  -11   21 o   48.357   2.6891   50.220   3.5472   46.494   4.0425 3.725765 5.378131 
1 1 1   -6  -11   22 o   66.818   3.2572   67.770   4.2642   65.866   4.9249 1.904007 6.514452 
1 1 1   -6  -11   23 o   20.801   4.2252   23.446   5.6153   18.156   6.3148 5.289333 8.450329 
1 1 1   -6  -11   24 o   19.107   4.0233   20.792   4.7995   17.422   6.4586 3.370382 8.046658 
1 1 1   -6  -11   25 o   29.047   3.9371   24.413   5.9728   33.680   5.1311 -9.266376 7.874171 
1 1 1   -6  -11   26 o   24.139   4.6106   26.342   5.7861   21.936   7.1800 4.405672 9.221236 
1 1 1   -6  -11   27 o   13.170   4.2579   11.873   5.6697   14.466   6.3539 -2.592971 8.515760 
1 1 1   -6  -11   28 o   13.733   4.3168   12.728   5.9714   14.738   6.2355 -2.010021 8.633621 
1 1 1   -6  -10    1 o  144.717   3.4626  145.024   5.5855  144.410   4.0941 0.6139984 6.925290 
1 1 1   -6  -10    2 f  123.567   2.9937  126.576   4.9789  120.559   3.3255 6.016228 5.987315 
1 1 1   -6  -10    3 o  178.840   4.5094  178.029   7.2777  179.652   5.3266 -1.622238 9.018744 
1 1 1   -6  -10    4 o  201.228   5.6346  198.657   8.1346  203.799   7.7990 -5.141998 11.26928 
1 1 1   -6  -10    5 o  381.502   10.062  382.876   13.765  380.128   14.680 2.747406 20.12404 
1 1 1   -6  -10    6 o  208.641   5.9338  211.577   8.1889  205.705   8.5895 5.872696 11.86752 
1 1 1   -6  -10    7 o  309.201   8.0791  307.989   11.859  310.414   10.974 -2.425140 16.15811 
1 1 1   -6  -10    8 o  155.717   3.9867  153.898   5.9779  157.535   5.2762 -3.636108 7.973302 
1 1 1   -6  -10    9 o  137.813   4.0778  142.854   5.6322  132.773   5.8986 10.08035 8.155684 
1 1 1   -6  -10   10 o  106.307   3.3521  110.934   4.6824  101.679   4.7980 9.255005 6.704206 
1 1 1   -6  -10   11 o   59.160   2.1102   59.912   3.0786   58.407   2.8869 1.504826 4.220417 
1 1 1   -6  -10   12 o  166.555   5.7151  164.977   7.9500  168.133   8.2125 -3.155640 11.43013 
1 1 1   -6  -10   13 o   42.366   2.0562   42.610   3.1242   42.122   2.6741 0.4881020 4.112369 
1 1 1   -6  -10   14 o   70.394   2.6432   68.315   4.1212   72.474   3.3108 -4.159325 5.286341 
1 1 1   -6  -10   15 o  125.576   4.2476  124.499   6.7326  126.653   5.1808 -2.153748 8.495196 
1 1 1   -6  -10   16 o   56.871   2.7739   73.573   3.5744   40.169   4.2429 33.40374 5.547833 
1 1 1   -6  -10   17 o  127.682   4.4678  128.242   6.5295  127.122   6.1001 1.120499 8.935672 
1 1 1   -6  -10   18 o   65.365   2.5102   64.114   3.6663   66.617   3.4297 -2.502724 5.020418 
1 1 1   -6  -10   19 o   67.107   2.8471   78.211   3.9096   56.004   4.1399 22.20634 5.694190 
1 1 1   -6  -10   20 o   88.387   3.7270   96.800   5.4287   79.975   5.1080 16.82485 7.454030 
1 1 1   -6  -10   21 o   77.223   3.7174   97.638   4.6080   56.808   5.8346 40.83002 7.434809 
1 1 1   -6  -10   22 o   45.557   2.8880   49.014   3.6981   42.101   4.4370 6.912613 5.776063 
1 1 1   -6  -10   23 f   33.025   3.0978   33.791   4.0602   32.259   4.6797 1.532581 6.195539 
1 1 1   -6  -10   24 o   47.624   2.8937   46.557   3.7061   48.691   4.4452 -2.134037 5.787466 
1 1 1   -6  -10   25 o   24.771   3.8489   31.718   3.8917   17.825   6.6415 13.89266 7.697708 
1 1 1   -6  -10   26 o   18.706   4.6408   17.575   6.1263   19.837   6.9726 -2.262651 9.281653 
1 1 1   -6  -10   27 f   18.075   4.6451   15.899   6.0868   20.252   7.0184 -4.353911 9.290190 
1 1 1   -6  -10   28 o   18.476   4.9609   22.055   7.6588   14.896   6.3075 7.158677 9.921741 
1 1 1   -6   -9    1 o  241.129   5.5446  236.031   9.1122  246.228   6.3196 -10.19724 11.08918 
1 1 1   -6   -9    2 f   68.682   1.5881   72.782   2.4710   64.581   1.9957 8.200203 3.176296 
1 1 1   -6   -9    3 o  214.192   4.9528  213.910   7.8368  214.473   6.0585 -0.5629578 9.905597 
1 1 1   -6   -9    4 o  222.438   5.9441  219.751   8.8819  225.125   7.9019 -5.374130 11.88816 
1 1 1   -6   -9    5 o  184.433   4.7348  183.555   6.7253  185.310   6.6665 -1.755264 9.469576 
1 1 1   -6   -9    6 o  141.204   3.8661  142.087   5.2085  140.321   5.7148 1.765976 7.732175 
1 1 1   -6   -9    7 o  213.770   5.8733  215.333   8.5090  212.208   8.0982 3.125458 11.74664 
1 1 1   -6   -9    8 o  151.774   4.4273  162.277   6.1498  141.271   6.3707 21.00697 8.854672 
1 1 1   -6   -9    9 o   85.304   3.1285   90.197   3.6599   80.411   5.0749 9.786530 6.256919 
1 1 1   -6   -9   10 o  102.412   3.0066  102.606   4.1284  102.218   4.3719 0.3879547 6.013114 
1 1 1   -6   -9   11 o   51.970   1.8983   49.570   2.6769   54.370   2.6924 -4.799957 3.796657 
1 1 1   -6   -9   12 o   48.413   1.9002   47.667   2.4453   49.158   2.9092 -1.491734 3.800367 
1 1 1   -6   -9   13 o  120.431   4.0187  138.955   5.3454  101.908   6.0022 37.04760 8.037415 
1 1 1   -6   -9   14 o   27.226   2.4843   33.355   2.6840   21.098   4.1813 12.25650 4.968624 
1 1 1   -6   -9   15 o  131.911   4.6615  138.677   7.3487  125.144   5.7371 13.53321 9.323010 
1 1 1   -6   -9   16 o   66.311   2.4027   65.106   3.1163   67.516   3.6579 -2.410141 4.805336 
1 1 1   -6   -9   17 o   50.007   2.3056   51.365   3.5600   48.650   2.9307 2.714207 4.611135 
1 1 1   -6   -9   18 f   34.922   2.2187   36.681   2.6592   33.163   3.5524 3.517780 4.437459 
1 1 1   -6   -9   19 o   76.062   3.1492   93.427   4.1885   58.696   4.7038 34.73167 6.298343 
1 1 1   -6   -9   20 o   20.687   3.3516   24.946   3.9529   16.427   5.4137 8.518955 6.703261 
1 1 1   -6   -9   21 o   10.658   3.1528   11.375   4.4629   9.9414   4.4545 1.433142 6.305504 
1 1 1   -6   -9   22 o   17.364   3.8338   15.829   5.2929   18.898   5.5477 -3.068866 7.667636 
1 1 1   -6   -9   23 o   19.362   3.8831   20.969   4.9329   17.755   5.9985 3.214142 7.766298 
1 1 1   -6   -9   24 o   28.665   3.4831   31.049   3.7129   26.281   5.8943 4.767548 6.966281 
1 1 1   -6   -9   25 o   27.682   3.4294   22.715   4.9862   32.649   4.7096 -9.934263 6.858742 
1 1 1   -6   -9   26 o   16.901   4.2869   17.712   5.6636   16.091   6.4369 1.621588 8.573773 
1 1 1   -6   -9   27 o   21.672   4.3203   22.135   5.5529   21.210   6.6199 0.9248638 8.640514 
1 1 1   -6   -9   28 o   20.324   4.6314   18.607   6.3674   22.041   6.7274 -3.434521 9.262889 
1 1 1   -6   -9   29 o   15.191   4.3702   16.481   6.3389   13.902   6.0178 2.578233 8.740464 
1 1 1   -6   -8    1 o   77.499   1.9432   77.799   3.1469   77.199   2.2807 0.6005173 3.886489 
1 1 1   -6   -8    2 o  270.587   6.4089  270.664   10.908  270.510   6.7321 0.1541443 12.81789 
1 1 1   -6   -8    3 o   74.187   1.8133   71.665   3.0348   76.708   1.9855 -5.042862 3.626612 
1 1 1   -6   -8    4 o  192.988   5.4187  190.092   7.6871  195.885   7.6392 -5.792145 10.83736 
1 1 1   -6   -8    5 o  371.605   14.860  ?   ?   371.605   14.860      ?      ? 
1 1 1   -6   -8    6 o  389.539   14.022  ?   ?   389.539   14.022      ?      ? 
1 1 1   -6   -8    7 o  147.051   5.2981  147.051   5.2981  ?   ?       ?      ? 
1 1 1   -6   -8    8 o   74.582   2.1855   74.540   3.0894   74.624   3.0922 -0.8409882E-01 4.371062 
1 1 1   -6   -8    9 o   55.591   1.9292   57.471   2.3629   53.710   3.0502 3.760464 3.858419 
1 1 1   -6   -8   10 o  218.863   7.3545  217.604   10.058  220.121   10.733 -2.517120 14.70897 
1 1 1   -6   -8   11 o   53.980   2.0334   54.522   2.8155   53.437   2.9346 1.084999 4.066851 
1 1 1   -6   -8   12 o   69.139   2.3185   70.627   2.9526   67.652   3.5755 2.975121 4.636999 
1 1 1   -6   -8   13 o  120.760   3.6938  118.411   4.8920  123.109   5.5359 -4.697891 7.387667 
1 1 1   -6   -8   14 o  136.406   4.9268  162.748   7.0783  110.064   6.8551 52.68385 9.853700 
1 1 1   -6   -8   15 o   54.934   1.9787   52.921   2.7812   56.947   2.8154 -4.026173 3.957440 
1 1 1   -6   -8   16 f   49.953   2.2125   49.623   3.1390   50.283   3.1188 -0.6590347 4.424970 
1 1 1   -6   -8   17 o   79.831   2.6000   77.018   4.0542   82.644   3.2565 -5.625839 5.200100 
1 1 1   -6   -8   18 o   85.786   2.8582   84.570   3.9099   87.003   4.1700 -2.432716 5.716331 
1 1 1   -6   -8   19 o  103.026   3.4877  102.621   4.8928  103.431   4.9715 -0.8095703 6.975311 
1 1 1   -6   -8   20 o   15.796   3.3814   13.489   4.5040   18.103   5.0447 -4.614574 6.762794 
1 1 1   -6   -8   21 o   15.829   3.4327   20.427   4.8628   11.231   4.8462 9.196366 6.865303 
1 1 1   -6   -8   22 o   50.936   2.3225   51.214   2.9045   50.658   3.6249 0.5557213 4.645019 
1 1 1   -6   -8   23 o   21.062   3.6795   24.046   4.4659   18.078   5.8490 5.967949 7.359058 
1 1 1   -6   -8   24 o   18.061   3.8397   14.951   5.0411   21.171   5.7931 -6.219615 7.679381 
1 1 1   -6   -8   25 o   48.398   2.7525   47.559   3.5056   49.238   4.2445 -1.679741 5.504989 
1 1 1   -6   -8   26 o   61.815   2.8853   66.469   3.3740   57.161   4.6815 9.307663 5.770646 
1 1 1   -6   -8   27 o   40.503   3.2400   44.369   3.7160   36.637   5.3087 7.732227 6.480062 
1 1 1   -6   -8   28 o   38.631   3.2628   36.775   3.9448   40.488   5.1983 -3.713398 6.525627 
1 1 1   -6   -8   29 o   13.183   4.2789   14.083   6.4824   12.283   5.5869 1.800064 8.557726 
1 1 1   -6   -7    1 o  246.978   8.5725  246.978   8.5725  ?   ?       ?      ? 
1 1 1   -6   -7    2 o  277.022   10.007  ?   ?   277.022   10.007      ?      ? 
1 1 1   -6   -7    3 o  109.589   2.5592  114.484   4.2527  104.693   2.8482 9.790802 5.118399 
1 1 1   -6   -7    4 o  214.206   5.6275  212.322   7.6995  216.090   8.2093 -3.768005 11.25500 
1 1 1   -6   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -7    6 o  131.730   3.3310  132.736   4.8410  130.724   4.5768 2.012299 6.661984 
1 1 1   -6   -7    7 f  173.232   4.8312  174.536   6.5393  171.929   7.1133 2.606873 9.662339 
1 1 1   -6   -7    8 f  272.350   10.687  272.350   10.687  ?   ?       ?      ? 
1 1 1   -6   -7    9 o  260.615   6.8986  256.841   10.172  264.389   9.3219 -7.548920 13.79728 
1 1 1   -6   -7   10 o  133.761   4.2833  138.681   6.1302  128.841   5.9839 9.840271 8.566615 
1 1 1   -6   -7   11 o  119.598   3.7208  123.027   5.3495  116.168   5.1732 6.859459 7.441677 
1 1 1   -6   -7   12 o  118.978   4.1949  133.700   5.9372  104.257   5.9278 29.44280 8.389885 
1 1 1   -6   -7   13 o   74.440   2.8498   82.730   3.9086   66.151   4.1483 16.57845 5.699656 
1 1 1   -6   -7   14 o   84.150   3.1486   83.908   3.9887   84.393   4.8729 -0.4852295 6.297179 
1 1 1   -6   -7   15 o   27.261   2.1090   27.264   3.0783   27.258   2.8836 0.6557465E-02 4.217960 
1 1 1   -6   -7   16 o   70.760   2.4718   67.430   3.6391   74.091   3.3462 -6.661140 4.943658 
1 1 1   -6   -7   17 o  215.284   5.9761  211.793   8.2999  218.774   8.6005 -6.980392 11.95225 
1 1 1   -6   -7   18 o  133.933   4.5291  137.883   6.0905  129.982   6.7051 7.900635 9.058225 
1 1 1   -6   -7   19 o   36.389   2.2928   38.027   3.1702   34.750   3.3132 3.276569 4.585578 
1 1 1   -6   -7   20 o  164.721   5.1480  163.436   7.1416  166.005   7.4165 -2.568390 10.29597 
1 1 1   -6   -7   21 o   33.822   2.1874   34.228   2.7870   33.416   3.3721 0.8127213 4.374803 
1 1 1   -6   -7   22 o   63.266   2.5501   63.016   3.6093   63.517   3.6033 -0.5010643 5.100116 
1 1 1   -6   -7   23 o   15.941   3.8297   16.045   5.4318   15.837   5.4003 0.2083445 7.659441 
1 1 1   -6   -7   24 o   14.973   3.8885   15.438   5.4972   14.508   5.5012 0.9298019 7.777086 
1 1 1   -6   -7   25 o   23.661   3.4579   26.777   4.4367   20.545   5.3050 6.232494 6.915765 
1 1 1   -6   -7   26 o   18.897   4.0538   21.332   5.5351   16.463   5.9241 4.869108 8.107517 
1 1 1   -6   -7   27 o   58.022   3.1112   57.703   3.8720   58.342   4.8710 -0.6385460 6.222443 
1 1 1   -6   -7   28 o   15.879   3.8641   10.261   4.8144   21.497   6.0455 -11.23542 7.728232 
1 1 1   -6   -7   29 o   14.889   4.5087   18.447   7.3206   11.331   5.2651 7.116261 9.017341 
1 1 1   -6   -7   30 o   12.661   4.1786   12.043   5.7973   13.280   6.0196 -1.237517 8.357247 
1 1 1   -6   -6    1 o  147.678   3.6214  149.482   4.9909  145.873   5.2487 3.609039 7.242785 
1 1 1   -6   -6    2 o  186.176   5.3110  ?   ?   186.176   5.3110      ?      ? 
1 1 1   -6   -6    3 o   91.219   2.1208   93.996   3.5067   88.441   2.3864 5.555763 4.241687 
1 1 1   -6   -6    4 o   39.177   1.0630   38.419   1.5288   39.935   1.4773 -1.515289 2.125958 
1 1 1   -6   -6    5 o  139.923   3.8409  141.987   5.3351  137.860   5.5268 4.127350 7.681752 
1 1 1   -6   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -6    7 o  273.657   7.6812  274.756   10.374  272.558   11.330 2.198242 15.36233 
1 1 1   -6   -6    8 o   81.416   2.7719   87.355   3.3333   75.477   4.4298 11.87740 5.543819 
1 1 1   -6   -6    9 o  151.094   3.9122  147.684   5.8351  154.504   5.2128 -6.820236 7.824401 
1 1 1   -6   -6   10 o   59.448   2.1011   60.038   2.2635   58.859   3.5405 1.178925 4.202238 
1 1 1   -6   -6   11 o  182.839   6.3505  201.367   8.5476  164.310   9.3942 37.05684 12.70092 
1 1 1   -6   -6   12 o  117.245   4.2769  135.031   5.3926   99.458   6.6397 35.57321 8.553711 
1 1 1   -6   -6   13 o  106.174   3.2624  108.846   4.6115  103.502   4.6159 5.344635 6.524761 
1 1 1   -6   -6   14 o   44.988   1.7316   43.125   2.3436   46.851   2.5497 -3.726540 3.463162 
1 1 1   -6   -6   15 o   84.411   3.1353   88.186   3.9614   80.636   4.8608 7.549789 6.270562 
1 1 1   -6   -6   16 o   84.923   3.0687   86.794   4.4695   83.051   4.2061 3.743515 6.137451 
1 1 1   -6   -6   17 o  105.286   3.1968  108.475   4.5123  102.097   4.5295 6.377350 6.393513 
1 1 1   -6   -6   18 o   16.686   2.9741   15.762   3.9980   17.610   4.4041 -1.848439 5.948123 
1 1 1   -6   -6   19 o   64.400   2.4218   66.563   3.3386   62.238   3.5092 4.324795 4.843632 
1 1 1   -6   -6   20 o   78.388   2.5883   79.017   3.6769   77.759   3.6437 1.257584 5.176525 
1 1 1   -6   -6   21 o   33.045   2.0799   31.249   2.7670   34.841   3.1060 -3.592041 4.159765 
1 1 1   -6   -6   22 o   65.665   2.4819   65.717   3.0740   65.613   3.8974 0.1039429 4.963793 
1 1 1   -6   -6   23 f   73.204   2.5927   71.973   3.3486   74.434   3.9593 -2.460152 5.185466 
1 1 1   -6   -6   24 o   49.687   2.4840   48.794   3.0773   50.579   3.9002 -1.785194 4.968021 
1 1 1   -6   -6   25 f   55.712   2.2211   56.251   3.2997   55.173   2.9742 1.078548 4.442291 
1 1 1   -6   -6   26 o   25.705   3.7872   25.822   5.0346   25.588   5.6590 0.2339497 7.574389 
1 1 1   -6   -6   27 o   38.780   2.9668   36.883   3.9858   40.678   4.3955 -3.794308 5.933592 
1 1 1   -6   -6   28 o   11.261   3.5568   12.277   5.1956   10.244   4.8591 2.032378 7.113677 
1 1 1   -6   -6   29 o   47.354   3.4947   46.763   5.1710   47.946   4.7025 -1.183018 6.989494 
1 1 1   -6   -6   30 o   15.931   4.6826   16.894   6.9959   14.969   6.2262 1.925311 9.365292 
1 1 1   -6   -5    1 o  145.335   5.4313  ?   ?   145.335   5.4313      ?      ? 
1 1 1   -6   -5    2 o   85.509   1.9978   92.489   3.1206   78.529   2.4955 13.96042 3.995667 
1 1 1   -6   -5    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -5    4 o  124.377   2.6867  129.023   4.2625  119.730   3.2717 9.292732 5.373380 
1 1 1   -6   -5    5 o  138.968   3.7365  142.621   5.0503  135.315   5.5081 7.305374 7.472935 
1 1 1   -6   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -5    7 o  241.092   6.8854  264.029   9.3247  218.155   10.133 45.87355 13.77086 
1 1 1   -6   -5    8 o  278.309   10.395  278.309   10.395  ?   ?       ?      ? 
1 1 1   -6   -5    9 o   52.060   1.5743   57.044   1.9887   47.075   2.4411 9.969528 3.148649 
1 1 1   -6   -5   10 o  122.808   4.2867  122.808   4.2867  ?   ?       ?      ? 
1 1 1   -6   -5   11 f   89.627   3.0002   92.039   4.2436   87.215   4.2423 4.823593 6.000399 
1 1 1   -6   -5   12 o   45.277   1.8327   47.756   2.4812   42.799   2.6980 4.957256 3.665473 
1 1 1   -6   -5   13 o   80.968   2.5843   80.638   3.6248   81.298   3.6846 -0.6595001 5.168632 
1 1 1   -6   -5   14 o   70.883   2.6319   69.480   3.8224   72.286   3.6190 -2.805923 5.263809 
1 1 1   -6   -5   15 o   99.808   2.9489  100.306   4.1883   99.310   4.1523 0.9966049 5.897728 
1 1 1   -6   -5   16 o  132.020   4.3657  134.035   6.4985  130.006   5.8316 4.029343 8.731407 
1 1 1   -6   -5   17 o   83.499   2.5907   85.287   3.4658   81.711   3.8516 3.575745 5.181390 
1 1 1   -6   -5   18 o  100.593   2.8882  101.047   3.7953  100.139   4.3546 0.9085693 5.776398 
1 1 1   -6   -5   19 f  107.957   3.0296  108.354   4.0227  107.560   4.5312 0.7946625 6.059233 
1 1 1   -6   -5   20 o   96.307   2.8264   94.105   3.6883   98.509   4.2839 -4.404221 5.652879 
1 1 1   -6   -5   21 o   79.781   2.4336   80.544   3.2011   79.017   3.6665 1.527153 4.867232 
1 1 1   -6   -5   22 o   44.933   1.9683   45.305   2.7163   44.560   2.8494 0.7446671 3.936677 
1 1 1   -6   -5   23 o   46.826   2.3146   50.151   3.0013   43.502   3.5245 6.649784 4.629251 
1 1 1   -6   -5   24 o   63.820   3.5369   63.820   3.5369  ?   ?       ?      ? 
1 1 1   -6   -5   25 o   17.602   3.9653   18.681   5.6926   16.523   5.5217 2.157379 7.930635 
1 1 1   -6   -5   26 o   46.489   2.6111   45.535   3.4527   47.443   3.9180 -1.908161 5.222188 
1 1 1   -6   -5   27 o   28.787   3.5811   24.522   5.5624   33.052   4.5119 -8.530432 7.162182 
1 1 1   -6   -5   28 o   27.284   3.6749   23.611   5.3424   30.957   5.0477 -7.346233 7.349828 
1 1 1   -6   -5   29 o   42.266   3.2809   47.291   3.7566   37.241   5.3801 10.04974 6.561841 
1 1 1   -6   -5   30 o   16.870   4.7954   18.679   7.3000   15.061   6.2204 3.617329 9.590798 
1 1 1   -6   -5   31 o   18.838   4.9134   18.297   7.3566   19.379   6.5153 -1.082148 9.826883 
1 1 1   -6   -4    1 o   93.141   2.4712   89.582   3.7522   96.700   3.2169 -7.117310 4.942392 
1 1 1   -6   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -4    4 o  127.391   2.6149  129.359   4.1923  125.423   3.1267 3.935791 5.229885 
1 1 1   -6   -4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -4    6 o   96.585   3.6075   96.585   3.6075  ?   ?       ?      ? 
1 1 1   -6   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -4    9 o  193.051   7.8200  193.051   7.8200  ?   ?       ?      ? 
1 1 1   -6   -4   10 o  192.186   7.2085  192.186   7.2085  ?   ?       ?      ? 
1 1 1   -6   -4   11 o   41.440   1.4891   39.853   1.9803   43.027   2.2244 -3.173737 2.978178 
1 1 1   -6   -4   12 o  100.867   3.1468  102.487   3.9945   99.247   4.8634 3.239494 6.293510 
1 1 1   -6   -4   13 f   75.841   2.7022   78.304   3.5342   73.379   4.0887 4.924629 5.404438 
1 1 1   -6   -4   14 o  219.947   6.4666  219.559   8.9504  220.334   9.3358 -0.7743378 12.93311 
1 1 1   -6   -4   15 o  136.680   6.6858  ?   ?   136.680   6.6858      ?      ? 
1 1 1   -6   -4   16 o   91.038   3.0692   89.232   4.8317   92.844   3.7859 -3.612579 6.138306 
1 1 1   -6   -4   17 o   35.287   1.8110   34.879   2.6814   35.694   2.4349 -0.8148155 3.622026 
1 1 1   -6   -4   18 o   96.353   3.3758   90.742   5.2758  101.964   4.2130 -11.22271 6.751599 
1 1 1   -6   -4   19 o   82.529   3.5089   80.906   5.5674   84.152   4.2722 -3.246300 7.017722 
1 1 1   -6   -4   20 o   47.482   2.3765   48.414   3.7173   46.550   2.9618 1.864182 4.752948 
1 1 1   -6   -4   21 o   24.963   3.1878   21.064   5.3696   28.861   3.4374 -7.796732 6.375624 
1 1 1   -6   -4   22 f   36.415   2.0554   36.694   2.6418   36.136   3.1496 0.5576096 4.110850 
1 1 1   -6   -4   23 o   36.424   2.2632   34.772   3.0524   38.076   3.3425 -3.303974 4.526493 
1 1 1   -6   -4   24 o   45.506   2.5375   46.756   3.3773   44.256   3.7881 2.500057 5.075016 
1 1 1   -6   -4   25 o   44.070   2.2998   41.271   3.1669   46.870   3.3358 -5.598919 4.599668 
1 1 1   -6   -4   26 o   20.027   4.0212   20.698   5.7378   19.357   5.6354 1.341007 8.042395 
1 1 1   -6   -4   27 o   16.694   3.9831   17.668   5.4979   15.720   5.7648 1.948482 7.966153 
1 1 1   -6   -4   28 o   35.201   3.1905   34.899   4.4154   35.503   4.6067 -0.6038895 6.381059 
1 1 1   -6   -4   29 o   64.861   4.2604   64.861   4.2604  ?   ?       ?      ? 
1 1 1   -6   -4   30 o   15.687   4.7728   16.690   7.3981   14.684   6.0322 2.005615 9.545685 
1 1 1   -6   -4   31 o   27.233   4.1264   21.432   6.5172   33.033   5.0630 -11.60050 8.252775 
1 1 1   -6   -3    1 o   42.433   1.4812   54.114   1.6169   30.752   2.4822 23.36201 2.962317 
1 1 1   -6   -3    2 o   45.934   1.3567   41.448   2.1731   50.420   1.6249 -8.972004 2.713444 
1 1 1   -6   -3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -3    8 f  219.763   7.9243  219.763   7.9243  ?   ?       ?      ? 
1 1 1   -6   -3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -3   10 o   66.545   2.4726   65.184   3.4282   67.905   3.5640 -2.721390 4.945169 
1 1 1   -6   -3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -3   12 o  143.247   4.3880  146.575   5.9864  139.918   6.4173 6.657486 8.776064 
1 1 1   -6   -3   13 o  133.087   4.1263  124.763   5.8065  141.412   5.8643 -16.64868 8.252570 
1 1 1   -6   -3   14 o   89.574   3.0267   93.854   3.9966   85.294   4.5466 8.560501 6.053479 
1 1 1   -6   -3   15 o   79.131   2.7321   77.243   4.0161   81.018   3.7050 -3.775032 5.464110 
1 1 1   -6   -3   16 o  121.167   3.7139  123.086   5.0537  119.248   5.4436 3.838699 7.427843 
1 1 1   -6   -3   17 o  121.802   3.8195  123.900   5.0281  119.705   5.7508 4.195518 7.638937 
1 1 1   -6   -3   18 o  131.582   4.0945  110.437   6.2605  152.727   5.2788 -42.28983 8.189017 
1 1 1   -6   -3   19 o   37.312   2.3112   49.157   2.9132   25.466   3.5890 23.69149 4.622490 
1 1 1   -6   -3   20 o  103.923   3.4489   93.146   4.9405  114.700   4.8136 -21.55318 6.897784 
1 1 1   -6   -3   21 o  143.370   4.1068  145.639   5.5437  141.101   6.0606 4.538727 8.213640 
1 1 1   -6   -3   22 f  113.570   3.8152   88.680   5.7411  138.460   5.0262 -49.78062 7.630358 
1 1 1   -6   -3   23 o   55.862   2.3401   54.863   2.8970   56.862   3.6757 -1.999153 4.680126 
1 1 1   -6   -3   24 o   39.637   2.5022   37.600   3.7927   41.673   3.2650 -4.073662 5.004496 
1 1 1   -6   -3   25 o   23.638   3.1791   23.786   4.5468   23.490   4.4445 0.2950745 6.358252 
1 1 1   -6   -3   26 o   42.357   2.6120   44.644   3.5541   40.070   3.8286 4.573612 5.223958 
1 1 1   -6   -3   27 o   31.477   3.3914   19.803   5.8344   43.151   3.4593 -23.34793 6.782845 
1 1 1   -6   -3   28 o   22.534   4.1314   25.260   5.4235   19.807   6.2336 5.453022 8.262730 
1 1 1   -6   -3   29 o   12.105   3.6055   12.887   5.1225   11.322   5.0753 1.565797 7.210989 
1 1 1   -6   -3   30 o   25.329   3.8599   16.146   6.1763   34.511   4.6312 -18.36520 7.719713 
1 1 1   -6   -3   31 o   15.570   4.3532   14.185   5.9719   16.955   6.3353 -2.769480 8.706306 
1 1 1   -6   -3   32 o   15.622   4.6422   16.659   6.3970   14.586   6.7289 2.073278 9.284373 
1 1 1   -6   -2    1 o   97.452   3.6072  ?   ?    97.452   3.6072      ?      ? 
1 1 1   -6   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2    3 o  162.160   5.6654  162.160   5.6654  ?   ?       ?      ? 
1 1 1   -6   -2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2   10 o  102.373   3.4982  108.076   4.7068   96.671   5.1764 11.40437 6.996366 
1 1 1   -6   -2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -2   13 o   77.384   2.6213   82.302   3.1987   72.465   4.1538 9.836929 5.242666 
1 1 1   -6   -2   14 o   87.366   3.8353  111.470   5.4263   63.262   5.4214 48.20782 7.670510 
1 1 1   -6   -2   15 f   62.022   2.2234   62.408   2.8736   61.636   3.3935 0.7715530 4.446732 
1 1 1   -6   -2   16 o   78.495   2.6366   79.517   3.4578   77.472   3.9813 2.044876 5.273295 
1 1 1   -6   -2   17 o   96.335   3.1415  100.450   4.2058   92.219   4.6678 8.230736 6.283041 
1 1 1   -6   -2   18 o  135.559   5.7823   80.354   9.4703  190.763   6.6374 -110.4092 11.56463 
1 1 1   -6   -2   19 o   66.593   2.3266   71.109   2.9939   62.077   3.5620 9.032333 4.653107 
1 1 1   -6   -2   20 o  120.046   4.0163  122.311   5.1388  117.782   6.1737 4.528687 8.032541 
1 1 1   -6   -2   21 o  120.046   3.7728  119.449   5.0103  120.644   5.6419 -1.195618 7.545510 
1 1 1   -6   -2   22 o  122.184   3.7020  133.803   5.1493  110.565   5.3200 23.23819 7.403903 
1 1 1   -6   -2   23 o   86.128   5.2690   36.639   9.3671  135.618   4.8279 -98.97929 10.53808 
1 1 1   -6   -2   24 o   76.405   2.8229   57.998   4.6015   94.813   3.2712 -36.81551 5.645762 
1 1 1   -6   -2   25 o   14.810   3.4112   14.091   4.5313   15.529   5.1001 -1.438023 6.822320 
1 1 1   -6   -2   26 o   91.034   2.8477   91.236   4.3437   90.832   3.6836 0.4041138 5.695314 
1 1 1   -6   -2   27 o   28.503   3.0959   27.398   4.4595   29.607   4.2956 -2.208317 6.191838 
1 1 1   -6   -2   28 o   13.264   3.9226   14.670   5.9672   11.857   5.0932 2.812931 7.845293 
1 1 1   -6   -2   29 o   17.611   3.8706   12.521   5.3374   22.702   5.6071 -10.18120 7.741298 
1 1 1   -6   -2   30 o   28.281   3.9587   28.799   5.1556   27.763   6.0087 1.036190 7.917394 
1 1 1   -6   -2   31 o   25.082   4.5195   26.218   6.2528   23.947   6.5273 2.271307 9.039008 
1 1 1   -6   -2   32 o   24.486   4.3960   20.315   6.9327   28.657   5.4071 -8.342196 8.792025 
1 1 1   -6   -1    1 o   70.242   2.0874   66.909   3.2601   73.575   2.6078 -6.665421 4.174812 
1 1 1   -6   -1    2 o  290.876   10.687  290.876   10.687  ?   ?       ?      ? 
1 1 1   -6   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -1    4 o  145.109   3.8165  146.007   5.3166  144.211   5.4770 1.795578 7.633028 
1 1 1   -6   -1    5 o  220.244   7.8730  220.244   7.8730  ?   ?       ?      ? 
1 1 1   -6   -1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -1    9 o  107.923   4.3680  107.923   4.3680  ?   ?       ?      ? 
1 1 1   -6   -1   10 o   94.835   3.0596   92.191   4.2497   97.479   4.4027 -5.287933 6.119147 
1 1 1   -6   -1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   -1   12 o   41.565   2.4510   20.468   4.2859   62.662   2.3793 -42.19385 4.902072 
1 1 1   -6   -1   13 o  145.600   4.9458  173.992   6.7523  117.209   7.2285 56.78382 9.891642 
1 1 1   -6   -1   14 o   66.791   3.8337   66.791   3.8337  ?   ?       ?      ? 
1 1 1   -6   -1   15 o   64.504   3.0086   63.090   3.3852   65.918   4.9747 -2.828056 6.017231 
1 1 1   -6   -1   16 o   94.583   3.2986  108.376   4.3283   80.790   4.9789 27.58568 6.597245 
1 1 1   -6   -1   17 o   55.500   1.9554   53.179   2.8462   57.822   2.6822 -4.642204 3.910875 
1 1 1   -6   -1   18 o  119.518   4.6724  ?   ?   119.518   4.6724      ?      ? 
1 1 1   -6   -1   19 o   48.801   1.9080   51.814   2.7759   45.788   2.6184 6.026634 3.815957 
1 1 1   -6   -1   20 o  122.972   3.9435  122.392   6.0836  123.552   5.0193 -1.159218 7.886966 
1 1 1   -6   -1   21 o  175.103   4.8511  182.166   6.4518  168.041   7.2462 14.12498 9.702183 
1 1 1   -6   -1   22 o  141.082   4.2973  139.428   5.9332  142.736   6.2180 -3.307739 8.594565 
1 1 1   -6   -1   23 o   86.349   3.1088   86.568   4.4758   86.130   4.3156 0.4371567 6.217543 
1 1 1   -6   -1   24 o   60.044   2.3387   61.587   3.2005   58.501   3.4111 3.085690 4.677425 
1 1 1   -6   -1   25 o   45.679   2.2299   50.478   2.8870   40.880   3.3993 9.598316 4.459848 
1 1 1   -6   -1   26 o   63.477   2.6029   63.278   3.5957   63.676   3.7644 -0.3981934 5.205723 
1 1 1   -6   -1   27 o   24.019   3.4437   22.520   4.8218   25.517   4.9179 -2.997320 6.887322 
1 1 1   -6   -1   28 o   10.578   3.3648   10.357   4.6899   10.799   4.8263 -0.4418840 6.729688 
1 1 1   -6   -1   29 o   30.116   3.1799   28.865   4.3696   31.367   4.6211 -2.501928 6.359872 
1 1 1   -6   -1   30 o   28.473   3.7542   30.014   4.9528   26.931   5.6433 3.082735 7.508441 
1 1 1   -6   -1   31 o   36.437   4.1906   29.411   7.2080   43.462   4.2767 -14.05196 8.381294 
1 1 1   -6   -1   32 o   28.098   4.7794   28.866   7.2090   27.329   6.2771 1.537300 9.558804 
1 1 1   -6    0    1 o  128.274   3.7667  128.463   5.3382  128.085   5.3156 0.3788147 7.533432 
1 1 1   -6    0    2 o  168.081   4.3422  170.275   6.2046  165.886   6.0763 4.389145 8.684347 
1 1 1   -6    0    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0    4 o   40.031   1.0234   39.410   1.2506   40.652   1.6202 -1.241795 2.046729 
1 1 1   -6    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    0    9 o   37.726   2.7734   12.855   4.7111   62.598   2.9277 -49.74336 5.546760 
1 1 1   -6    0   10 o   99.548   4.8124  ?   ?    99.548   4.8124      ?      ? 
1 1 1   -6    0   11 f   72.984   2.6880   73.359   3.8301   72.609   3.7726 0.7506256 5.376018 
1 1 1   -6    0   12 o  219.537   9.6896  ?   ?   219.537   9.6896      ?      ? 
1 1 1   -6    0   13 o   29.302   1.4036   27.310   2.0151   31.294   1.9546 -3.984133 2.807286 
1 1 1   -6    0   14 o  141.171   4.2957  142.274   6.0364  140.068   6.1136 2.206299 8.591473 
1 1 1   -6    0   15 o   93.154   5.1298  ?   ?    93.154   5.1298      ?      ? 
1 1 1   -6    0   16 o   26.196   2.3263   14.853   4.0368   37.538   2.3131 -22.68504 4.652540 
1 1 1   -6    0   17 o   52.668   3.1293   26.581   5.4845   78.754   3.0148 -52.17300 6.258512 
1 1 1   -6    0   18 o  113.426   3.3124  107.881   4.8885  118.972   4.4711 -11.09181 6.624824 
1 1 1   -6    0   19 o   81.617   2.5811   82.955   3.4966   80.280   3.7977 2.674759 5.162226 
1 1 1   -6    0   20 o   84.048   2.9977   63.987   4.4952  104.108   3.9670 -40.12094 5.995351 
1 1 1   -6    0   21 o   91.452   2.7617   92.129   3.8141   90.775   3.9952 1.354698 5.523492 
1 1 1   -6    0   22 o   77.309   2.6822   76.378   3.9590   78.240   3.6199 -1.862022 5.364448 
1 1 1   -6    0   23 o   72.297   3.2850   42.155   5.7604  102.438   3.1593 -60.28265 6.569904 
1 1 1   -6    0   24 f   59.714   2.5733   59.525   3.8281   59.902   3.4401 -0.3772812 5.146689 
1 1 1   -6    0   25 o   88.932   3.0449   91.832   4.0166   86.033   4.5774 5.799767 6.089828 
1 1 1   -6    0   26 o   30.409   2.7008   29.222   3.8579   31.596   3.7806 -2.374304 5.401500 
1 1 1   -6    0   27 o   50.700   2.7131   53.408   3.5855   47.991   4.0728 5.416840 5.426208 
1 1 1   -6    0   28 o   38.425   2.8864   35.837   4.2364   41.013   3.9214 -5.175900 5.772729 
1 1 1   -6    0   29 o   16.395   4.0685   12.251   5.3203   20.539   6.1567 -8.288677 8.137000 
1 1 1   -6    0   30 o   12.595   3.7995   11.790   5.1718   13.400   5.5677 -1.609996 7.599092 
1 1 1   -6    0   31 o   22.177   3.6643   12.059   5.3778   32.295   4.9786 -20.23647 7.328519 
1 1 1   -6    0   32 o   13.581   4.0626   13.811   5.7337   13.351   5.7570 0.4604492 8.125205 
1 1 1   -6    1    1 o  247.501   12.805  ?   ?   247.501   12.805      ?      ? 
1 1 1   -6    1    2 o   75.699   2.0562   77.029   3.0416   74.369   2.7679 2.660179 4.112425 
1 1 1   -6    1    3 o  111.038   2.9705  109.814   4.2464  112.262   4.1549 -2.448013 5.940955 
1 1 1   -6    1    4 o  246.292   8.9679  246.292   8.9679  ?   ?       ?      ? 
1 1 1   -6    1    5 o   29.556   0.8873   30.671   0.9610   28.442   1.4920 2.228958 1.774680 
1 1 1   -6    1    6 o  136.501   4.9909  136.501   4.9909  ?   ?       ?      ? 
1 1 1   -6    1    7 o   68.843   1.6229   68.392   2.0607   69.294   2.5078 -0.9014664 3.245888 
1 1 1   -6    1    8 o  183.330   4.8806  178.700   7.0836  187.960   6.7159 -9.260025 9.761161 
1 1 1   -6    1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    1   10 o  104.410   3.3225  105.269   4.6555  103.552   4.7416 1.716301 6.645062 
1 1 1   -6    1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    1   12 o   83.279   4.4263   83.279   4.4263  ?   ?       ?      ? 
1 1 1   -6    1   13 o   32.365   1.7614   27.996   2.5891   36.733   2.3889 -8.736818 3.522852 
1 1 1   -6    1   14 o  184.292   5.6322  192.152   8.1910  176.433   7.7328 15.71835 11.26446 
1 1 1   -6    1   15 o  107.517   3.6162  117.190   4.8302   97.844   5.3830 19.34603 7.232461 
1 1 1   -6    1   16 o   64.696   3.8169   31.900   6.3915   97.491   4.1742 -65.59066 7.633797 
1 1 1   -6    1   17 o  241.382   9.5019  ?   ?   241.382   9.5019      ?      ? 
1 1 1   -6    1   18 o  104.805   3.3590  106.799   4.8221  102.812   4.6775 3.986748 6.717981 
1 1 1   -6    1   19 o  145.673   4.2400  139.018   6.4953  152.327   5.4517 -13.30910 8.479990 
1 1 1   -6    1   20 o   11.641   2.9811   12.690   4.4180   10.593   4.0036 2.096925 5.962168 
1 1 1   -6    1   21 o   17.973   2.8124   13.204   4.5445   22.741   3.3143 -9.536744 5.624709 
1 1 1   -6    1   22 o   58.151   2.2415   51.082   3.3014   65.220   3.0328 -14.13721 4.482956 
1 1 1   -6    1   23 o   29.202   2.4425   29.005   3.4281   29.399   3.4802 -0.3941612 4.885044 
1 1 1   -6    1   24 o   47.894   2.4178   38.110   3.9658   57.678   2.7667 -19.56767 4.835508 
1 1 1   -6    1   25 o   92.201   3.3996   90.651   5.2381   93.750   4.3349 -3.099281 6.799197 
1 1 1   -6    1   26 o   70.388   2.7399   69.923   3.8024   70.853   3.9460 -0.9300613 5.479888 
1 1 1   -6    1   27 o   11.189   3.4297   11.224   4.8951   11.154   4.8050 0.6992340E-01 6.859338 
1 1 1   -6    1   28 o   28.998   3.5295   14.935   5.9611   43.061   3.7807 -28.12543 7.058964 
1 1 1   -6    1   29 o   45.766   2.7624   44.787   3.9628   46.744   3.8495 -1.956261 5.524709 
1 1 1   -6    1   30 o   26.877   4.4290   27.934   6.5294   25.820   5.9860 2.113462 8.858018 
1 1 1   -6    1   31 o   19.725   4.4781   17.247   6.5316   22.203   6.1281 -4.956411 8.956285 
1 1 1   -6    1   32 o   20.158   4.2340   15.952   6.1082   24.364   5.8649 -8.411924 8.467956 
1 1 1   -6    2    1 o  166.501   4.8048  167.934   6.6022  165.069   6.9825 2.864944 9.609581 
1 1 1   -6    2    2 o  180.773   5.2509  180.449   7.2922  181.097   7.5572 -0.6474609 10.50180 
1 1 1   -6    2    3 o  233.342   6.7886  235.357   9.8889  231.327   9.3033 4.029907 13.57719 
1 1 1   -6    2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2    5 o  188.372   5.3589  188.166   7.4197  188.578   7.7342 -0.4120026 10.71773 
1 1 1   -6    2    6 o  278.892   10.186  ?   ?   278.892   10.186      ?      ? 
1 1 1   -6    2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    2    9 o  185.611   7.3266  185.611   7.3266  ?   ?       ?      ? 
1 1 1   -6    2   10 o   66.010   4.7419   24.866   8.1972  107.154   4.7695 -82.28802 9.483782 
1 1 1   -6    2   11 o   43.153   2.5538   23.628   4.2582   62.678   2.8204 -39.04946 5.107544 
1 1 1   -6    2   12 o   50.240   3.5990   15.343   6.1647   85.138   3.7160 -69.79491 7.198086 
1 1 1   -6    2   13 f  179.280   8.6745  ?   ?   179.280   8.6745      ?      ? 
1 1 1   -6    2   14 o   83.074   2.8164   82.444   3.6987   83.705   4.2482 -1.261223 5.632705 
1 1 1   -6    2   15 o   66.764   4.5126   20.905   8.0494  112.623   4.0820 -91.71794 9.025249 
1 1 1   -6    2   16 o   53.994   4.0219   17.753   6.6173   90.235   4.5733 -72.48235 8.043878 
1 1 1   -6    2   17 o   11.543   3.9847   11.543   3.9847  ?   ?       ?      ? 
1 1 1   -6    2   18 o  131.215   4.3896  130.378   5.5913  132.052   6.7684 -1.674103 8.779190 
1 1 1   -6    2   19 o   14.107   2.4673   8.5811   3.7738   19.632   3.1794 -11.05093 4.934608 
1 1 1   -6    2   20 o   60.114   4.0106   19.455   7.4135  100.774   3.0625 -81.31913 8.021203 
1 1 1   -6    2   21 o  116.192   7.6709   40.042   14.176  192.342   5.8655 -152.2995 15.34170 
1 1 1   -6    2   22 o   46.658   3.2332   21.800   5.8060   71.516   2.8467 -49.71632 6.466338 
1 1 1   -6    2   23 o   48.231   2.1464   44.056   3.2076   52.406   2.8531 -8.349499 4.292867 
1 1 1   -6    2   24 o   13.443   3.4537   13.980   5.0378   12.906   4.7257 1.074142 6.907343 
1 1 1   -6    2   25 o   23.917   2.8717   10.817   4.6209   37.018   3.4109 -26.20063 5.743424 
1 1 1   -6    2   26 o   45.822   2.3725   47.803   3.2688   43.842   3.4396 3.960960 4.745085 
1 1 1   -6    2   27 o   22.133   2.8439   9.1305   4.3297   35.136   3.6884 -26.00551 5.687770 
1 1 1   -6    2   28 o   69.790   2.9544   71.554   4.0284   68.026   4.3229 3.527565 5.908898 
1 1 1   -6    2   29 o   13.922   3.9732   14.885   5.8798   12.958   5.3453 1.926300 7.946315 
1 1 1   -6    2   30 o   25.773   3.5339   13.018   5.7372   38.529   4.1277 -25.51119 7.067802 
1 1 1   -6    2   31 o   47.589   3.0077   48.200   5.0768   46.978   3.2267 1.222530 6.015484 
1 1 1   -6    2   32 o   47.838   3.6909   51.676   5.2119   44.000   5.2275 7.676498 7.381792 
1 1 1   -6    2   33 o   17.610   4.6993   19.506   7.0822   15.715   6.1788 3.791341 9.398652 
1 1 1   -6    3    1 o   99.440   2.9135  101.185   4.0608   97.694   4.1790 3.491592 5.827066 
1 1 1   -6    3    2 o   71.197   2.0615   70.374   2.8964   72.020   2.9342 -1.646088 4.122985 
1 1 1   -6    3    3 f  134.605   3.9618  134.920   5.5425  134.290   5.6625 0.6299286 7.923593 
1 1 1   -6    3    4 o  309.850   11.568  ?   ?   309.850   11.568      ?      ? 
1 1 1   -6    3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    3    8 o  213.486   8.9415  213.486   8.9415  ?   ?       ?      ? 
1 1 1   -6    3    9 o   59.096   1.4502   57.179   1.8051   61.014   2.2702 -3.835335 2.900366 
1 1 1   -6    3   10 o  139.210   3.1913  136.054   3.9048  142.365   5.0488 -6.311295 6.382640 
1 1 1   -6    3   11 o   61.192   2.0127   64.682   2.0352   57.702   3.4729 6.979282 4.025321 
1 1 1   -6    3   12 o  155.336   4.4253  153.908   6.4553  156.763   6.0550 -2.854446 8.850633 
1 1 1   -6    3   13 o  121.430   3.8622  127.446   5.1625  115.413   5.7458 12.03291 7.724380 
1 1 1   -6    3   14 o  102.639   3.5397   95.746   5.0401  109.531   4.9716 -13.78516 7.079462 
1 1 1   -6    3   15 o  136.626   4.3665  136.201   6.0488  137.051   6.2990 -0.8502197 8.733037 
1 1 1   -6    3   16 o   82.820   3.7635   51.032   5.9191  114.608   4.6499 -63.57580 7.527050 
1 1 1   -6    3   17 o   27.789   2.3906   9.8312   4.0964   45.746   2.4656 -35.91477 4.781160 
1 1 1   -6    3   18 o  132.803   5.6460  ?   ?   132.803   5.6460      ?      ? 
1 1 1   -6    3   19 o   31.409   1.9158   29.566   2.9436   33.253   2.4528 -3.687737 3.831622 
1 1 1   -6    3   20 o   26.935   2.5067   11.851   4.5009   42.020   2.2080 -30.16917 5.013335 
1 1 1   -6    3   21 o   66.219   4.3976   21.594   8.1705  110.843   3.2558 -89.24931 8.795288 
1 1 1   -6    3   22 o   89.307   3.1412   87.935   4.9701   90.678   3.8427 -2.742844 6.282348 
1 1 1   -6    3   23 o   26.160   2.8907   13.121   5.0235   39.198   2.8615 -26.07637 5.781306 
1 1 1   -6    3   24 o   21.670   2.9691   12.776   5.0923   30.563   3.0548 -17.78738 5.938257 
1 1 1   -6    3   25 o   31.766   3.0904   16.678   5.4885   46.854   2.8421 -30.17626 6.180736 
1 1 1   -6    3   26 o   74.422   2.9828   74.586   4.3315   74.258   4.1019 0.3280716 5.965519 
1 1 1   -6    3   27 o   30.074   3.1783   12.313   5.3211   47.836   3.4775 -35.52259 6.356631 
1 1 1   -6    3   28 o   42.915   2.8256   39.888   4.3160   45.942   3.6480 -6.054886 5.651155 
1 1 1   -6    3   29 o   13.064   3.8333   13.120   5.6438   13.008   5.1889 0.1122732 7.666651 
1 1 1   -6    3   30 o   75.391   3.5889   73.531   4.9869   77.250   5.1626 -3.718857 7.177827 
1 1 1   -6    3   31 o   18.554   4.3660   15.780   6.3479   21.328   5.9959 -5.548285 8.731922 
1 1 1   -6    3   32 o   12.325   3.9443   13.662   6.1107   10.987   4.9889 2.675306 7.888620 
1 1 1   -6    3   33 o   13.597   4.3554   13.731   6.2311   13.464   6.0870 0.2669010 8.710795 
1 1 1   -6    4    1 o  103.194   2.9754  102.513   4.1749  103.876   4.2405 -1.362961 5.950795 
1 1 1   -6    4    2 o  250.163   7.4739  249.147   10.583  251.178   10.557 -2.030243 14.94775 
1 1 1   -6    4    3 o  194.652   6.1284  195.318   8.2362  193.986   9.0772 1.332550 12.25688 
1 1 1   -6    4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    4    7 o  318.520   11.545  318.520   11.545  ?   ?       ?      ? 
1 1 1   -6    4    8 o  270.711   10.335  270.711   10.335  ?   ?       ?      ? 
1 1 1   -6    4    9 o  166.402   3.8343  160.870   4.4506  171.934   6.2449 -11.06345 7.668508 
1 1 1   -6    4   10 o  203.607   8.5500  203.607   8.5500  ?   ?       ?      ? 
1 1 1   -6    4   11 o  233.714   7.5827  232.093   9.6938  235.335   11.663 -3.241837 15.16542 
1 1 1   -6    4   12 o  295.060   10.044  294.281   12.497  295.840   15.727 -1.558655 20.08716 
1 1 1   -6    4   13 o  128.350   4.0512  133.414   5.3969  123.285   6.0433 10.12894 8.102348 
1 1 1   -6    4   14 o  160.554   7.6440  ?   ?   160.554   7.6440      ?      ? 
1 1 1   -6    4   15 o   88.100   2.9163   89.024   4.1049   87.177   4.1435 1.846992 5.832606 
1 1 1   -6    4   16 o   31.711   2.9942   12.823   4.6719   50.599   3.7463 -37.77682 5.988388 
1 1 1   -6    4   17 o  157.722   5.0500  158.356   6.9483  157.087   7.3300 1.268616 10.09992 
1 1 1   -6    4   18 o  148.867   4.6590  150.713   6.2410  147.021   6.9192 3.691681 9.318005 
1 1 1   -6    4   19 o  113.239   3.3400  116.194   4.4757  110.283   4.9590 5.910713 6.680088 
1 1 1   -6    4   20 o   17.564   2.5153   9.8599   4.1184   25.268   2.8889 -15.40837 5.030619 
1 1 1   -6    4   21 o   34.212   1.9368   31.427   3.0378   36.998   2.4035 -5.571842 3.873605 
1 1 1   -6    4   22 o   68.475   2.3765   63.740   3.4608   73.211   3.2579 -9.470806 4.753000 
1 1 1   -6    4   23 o   11.509   3.2058   11.775   4.6652   11.244   4.3982 0.5310669 6.411544 
1 1 1   -6    4   24 o   43.828   3.0898   23.587   5.4897   64.070   2.8373 -40.48307 6.179586 
1 1 1   -6    4   25 o   20.309   3.2278   16.225   5.3526   24.393   3.6090 -8.167603 6.455666 
1 1 1   -6    4   26 o   99.589   3.4389   99.572   4.8335   99.605   4.8929 -0.3342438E-01 6.877737 
1 1 1   -6    4   27 o   21.390   3.6065   23.014   5.2678   19.765   4.9272 3.249746 7.212934 
1 1 1   -6    4   28 o   20.955   3.3391   12.275   5.2767   29.635   4.0932 -17.36003 6.678187 
1 1 1   -6    4   29 f   46.868   2.9682   42.420   4.5648   51.317   3.7953 -8.897472 5.936478 
1 1 1   -6    4   30 o   50.350   3.0112   50.681   4.5050   50.019   3.9969 0.6616707 6.022478 
1 1 1   -6    4   31 o   12.382   3.8725   13.107   5.8148   11.657   5.1161 1.450665 7.745034 
1 1 1   -6    4   32 o   31.063   4.7289   26.711   8.1406   35.416   4.8146 -8.704460 9.457806 
1 1 1   -6    4   33 o   39.944   3.8299   41.436   5.5274   38.452   5.3028 2.984146 7.659750 
1 1 1   -6    5    1 f  340.060   15.687  ?   ?   340.060   15.687      ?      ? 
1 1 1   -6    5    2 o  212.694   8.0447  ?   ?   212.694   8.0447      ?      ? 
1 1 1   -6    5    3 o  210.163   5.6894  208.764   7.7615  211.563   8.3208 -2.799088 11.37878 
1 1 1   -6    5    4 o  310.181   13.273  310.181   13.273  ?   ?       ?      ? 
1 1 1   -6    5    5 o  113.002   2.7774  110.309   3.2032  115.696   4.5382 -5.387093 5.554844 
1 1 1   -6    5    6 o  163.599   3.8428  158.348   4.4823  168.851   6.2431 -10.50290 7.685575 
1 1 1   -6    5    7 o  101.800   2.3800  103.297   2.7951  100.303   3.8530 2.994370 4.760060 
1 1 1   -6    5    8 o  237.504   5.6102  235.509   7.2770  239.499   8.5406 -3.989899 11.22035 
1 1 1   -6    5    9 o  311.210   13.163  311.210   13.163  ?   ?       ?      ? 
1 1 1   -6    5   10 o  309.546   9.2532  309.546   9.2532  ?   ?       ?      ? 
1 1 1   -6    5   11 o   57.457   2.0072   60.136   1.9420   54.777   3.5133 5.359066 4.014340 
1 1 1   -6    5   12 o  190.039   5.3525  190.039   5.3525  ?   ?       ?      ? 
1 1 1   -6    5   13 o  101.632   2.8335  107.335   3.9449   95.929   4.0685 11.40662 5.667018 
1 1 1   -6    5   14 o  129.554   3.8396  132.223   4.2501  126.884   6.3958 5.338921 7.679188 
1 1 1   -6    5   15 o   68.200   2.3427   71.654   3.4939   64.747   3.1217 6.907227 4.685338 
1 1 1   -6    5   16 f  101.813   6.4063   44.884   11.633  158.743   5.3703 -113.8595 12.81269 
1 1 1   -6    5   17 o   62.224   2.1637   61.128   3.3142   63.319   2.7825 -2.191177 4.327350 
1 1 1   -6    5   18 o   91.437   3.1662   94.304   4.0689   88.569   4.8522 5.734764 6.332418 
1 1 1   -6    5   19 o   74.830   2.4599   75.610   3.3870   74.050   3.5684 1.560150 4.919853 
1 1 1   -6    5   20 o   76.235   2.6722   75.131   3.9211   77.340   3.6315 -2.209877 5.344418 
1 1 1   -6    5   21 o   23.903   2.5767   10.881   4.4143   36.925   2.6593 -26.04387 5.153465 
1 1 1   -6    5   22 o   62.997   2.1768   62.562   3.0847   63.431   3.0722 -0.8682022 4.353613 
1 1 1   -6    5   23 o   64.577   2.4014   61.695   3.5205   67.460   3.2668 -5.764759 4.802729 
1 1 1   -6    5   24 o   20.222   2.9082   12.309   4.8519   28.134   3.2079 -15.82501 5.816450 
1 1 1   -6    5   25 o   12.078   3.3084   11.597   4.8229   12.559   4.5301 -0.9613724 6.616845 
1 1 1   -6    5   26 o   54.477   3.6107   32.420   6.0673   76.533   3.9161 -44.11322 7.221304 
1 1 1   -6    5   27 o   78.075   3.2634   70.595   4.3616   85.554   4.8556 -14.95934 6.526831 
1 1 1   -6    5   28 o   25.648   3.5359   23.911   5.6622   27.385   4.2367 -3.474169 7.071750 
1 1 1   -6    5   29 o   23.270   4.2913   21.468   7.0116   25.072   4.9496 -3.603741 8.582643 
1 1 1   -6    5   30 o   15.161   3.7450   11.321   5.2015   19.001   5.3893 -7.679313 7.489968 
1 1 1   -6    5   31 o   18.288   4.3222   15.269   6.2014   21.306   6.0223 -6.036820 8.644396 
1 1 1   -6    5   32 o   12.824   3.8968   15.143   6.1568   10.504   4.7783 4.638632 7.793510 
1 1 1   -6    5   33 o   11.653   3.7125   13.130   5.7104   10.176   4.7458 2.953558 7.425061 
1 1 1   -6    6    1 o  122.774   3.6853  119.640   5.5402  125.909   4.8614 -6.268997 7.370654 
1 1 1   -6    6    2 o  149.197   4.2077  156.804   5.9883  141.591   5.9126 15.21289 8.415405 
1 1 1   -6    6    3 o  355.277   10.323  352.740   14.500  357.815   14.698 -5.075256 20.64650 
1 1 1   -6    6    4 o  124.466   3.6668  124.247   5.1724  124.685   5.1989 -0.4388199 7.333600 
1 1 1   -6    6    5 o  234.547   9.8113  ?   ?   234.547   9.8113      ?      ? 
1 1 1   -6    6    6 o  336.743   8.8494  336.456   10.912  337.030   13.935 -0.5738220 17.69876 
1 1 1   -6    6    7 o  152.261   3.5668  144.956   4.3767  159.567   5.6331 -14.61179 7.133525 
1 1 1   -6    6    8 o   80.504   2.0211   78.721   2.3352   82.288   3.2995 -3.566574 4.042238 
1 1 1   -6    6    9 o  405.341   11.993  405.341   11.993  ?   ?       ?      ? 
1 1 1   -6    6   10 o  240.660   10.090  240.660   10.090  ?   ?       ?      ? 
1 1 1   -6    6   11 o  368.373   11.331  368.373   11.331  ?   ?       ?      ? 
1 1 1   -6    6   12 o  102.234   2.9339  103.200   3.0961  101.268   4.9846 1.932259 5.867846 
1 1 1   -6    6   13 o  157.049   4.3041  154.601   4.7203  159.497   7.1986 -4.896164 8.608247 
1 1 1   -6    6   14 o  228.689   5.8599  224.727   7.6253  232.651   8.8999 -7.923141 11.71977 
1 1 1   -6    6   15 o   46.367   1.6733   45.310   1.9965   47.424   2.6859 -2.113289 3.346647 
1 1 1   -6    6   16 o   91.855   3.0666   96.843   3.6592   86.868   4.9221 9.974876 6.133199 
1 1 1   -6    6   17 o  198.049   7.0119  143.364   12.077  252.734   7.1285 -109.3702 14.02374 
1 1 1   -6    6   18 o   37.318   2.7995   12.995   5.1319   61.641   2.2391 -48.64598 5.599047 
1 1 1   -6    6   19 o  112.460   7.7522   33.678   13.804  191.241   7.0590 -157.5629 15.50442 
1 1 1   -6    6   20 o   52.322   3.6223   18.128   6.7573   86.516   2.6118 -68.38847 7.244534 
1 1 1   -6    6   21 o  110.493   3.4173  105.735   4.5969  115.251   5.0578 -9.516449 6.834653 
1 1 1   -6    6   22 o   43.729   2.3990   46.880   3.8785   40.578   2.8245 6.302387 4.797984 
1 1 1   -6    6   23 o   30.557   2.5453   35.396   3.2191   25.717   3.9435 9.678873 5.090623 
1 1 1   -6    6   24 o   51.972   3.7829   21.471   6.9246   82.472   3.0480 -61.00082 7.565722 
1 1 1   -6    6   25 o   60.223   4.4074   18.418   7.6158  102.029   4.4383 -83.61049 8.814722 
1 1 1   -6    6   26 o   16.250   3.5532   13.503   5.3016   18.996   4.7321 -5.493394 7.106342 
1 1 1   -6    6   27 o   40.345   3.5243   14.100   6.1004   66.590   3.5311 -52.48967 7.048679 
1 1 1   -6    6   28 o   21.666   3.0475   10.809   4.9422   32.524   3.5670 -21.71528 6.094939 
1 1 1   -6    6   29 o   27.624   3.3459   13.081   5.6045   42.168   3.6563 -29.08692 6.691736 
1 1 1   -6    6   30 o   36.087   2.8994   35.222   4.4611   36.953   3.7046 -1.730389 5.798725 
1 1 1   -6    6   31 o   38.312   3.0640   41.085   4.5902   35.538   4.0600 5.547073 6.128047 
1 1 1   -6    6   32 o   19.070   3.7987   11.676   5.4549   26.464   5.2881 -14.78726 7.597335 
1 1 1   -6    6   33 f   22.007   4.5721   21.851   7.1333   22.162   5.7214 -0.3103008 9.144291 
1 1 1   -6    7    1 o  105.459   2.9364  106.500   3.8632  104.418   4.4233 2.082504 5.872789 
1 1 1   -6    7    2 o  142.948   4.2648  139.835   6.0957  146.062   5.9663 -6.226669 8.529641 
1 1 1   -6    7    3 o   30.783   1.8328   31.243   2.6342   30.324   2.5489 0.9196682 3.665547 
1 1 1   -6    7    4 o  428.137   17.549  428.137   17.549  ?   ?       ?      ? 
1 1 1   -6    7    5 o   83.698   2.5291   83.772   3.6029   83.623   3.5503 0.1490021 5.058222 
1 1 1   -6    7    6 o   97.994   2.3545   96.162   2.9055   99.826   3.7057 -3.664124 4.708927 
1 1 1   -6    7    7 o  312.434   8.2180  315.408   9.7568  309.460   13.227 5.948975 16.43593 
1 1 1   -6    7    8 o   89.738   2.2301   88.334   2.5129   91.141   3.6849 -2.806496 4.460136 
1 1 1   -6    7    9 o  165.744   3.8843  158.217   4.5923  173.270   6.2660 -15.05344 7.768661 
1 1 1   -6    7   10 f   96.329   2.6334   96.329   2.6334  ?   ?       ?      ? 
1 1 1   -6    7   11 o  271.922   7.6224  271.922   7.6224  ?   ?       ?      ? 
1 1 1   -6    7   12 o  209.060   6.1312  209.060   6.1312  ?   ?       ?      ? 
1 1 1   -6    7   13 o  195.950   5.9538  195.950   5.9538  ?   ?       ?      ? 
1 1 1   -6    7   14 o  156.042   4.2050  144.311   5.1815  167.774   6.6241 -23.46231 8.409936 
1 1 1   -6    7   15 o   95.140   2.5988   95.960   3.1201   94.321   4.1570 1.639511 5.197694 
1 1 1   -6    7   16 o   58.256   1.6884   58.112   2.1370   58.399   2.6144 -0.2863808 3.376716 
1 1 1   -6    7   17 o  162.143   4.2561  161.142   5.2056  163.145   6.7350 -2.003326 8.512213 
1 1 1   -6    7   18 o   52.920   4.0668   19.477   6.9660   86.364   4.1986 -66.88785 8.133534 
1 1 1   -6    7   19 o   49.621   3.5092   16.642   6.5723   82.599   2.4625 -65.95622 7.018477 
1 1 1   -6    7   20 o   12.120   3.4039   10.182   4.3167   14.057   5.2641 -3.875002 6.807726 
1 1 1   -6    7   21 o   26.468   2.5251   20.960   4.2218   31.976   2.7716 -11.01587 5.050243 
1 1 1   -6    7   22 o   85.092   2.4542   85.447   3.5570   84.736   3.3825 0.7107468 4.908472 
1 1 1   -6    7   23 o   23.947   3.0856   13.707   5.2719   34.187   3.2081 -20.47957 6.171271 
1 1 1   -6    7   24 o   65.812   2.6562   67.878   4.0299   63.747   3.4615 4.130806 5.312498 
1 1 1   -6    7   25 o   48.235   2.2852   49.357   3.3772   47.114   3.0795 2.242413 4.570404 
1 1 1   -6    7   26 o   48.792   2.6855   40.522   4.2272   57.062   3.3134 -16.54023 5.371042 
1 1 1   -6    7   27 o   15.104   3.8771   14.309   5.6355   15.898   5.3263 -1.588702 7.754263 
1 1 1   -6    7   28 o   32.595   3.5003   21.017   6.2571   44.173   3.1396 -23.15523 7.000535 
1 1 1   -6    7   29 o   27.678   3.3663   28.120   5.1390   27.236   4.3495 0.8839645 6.732558 
1 1 1   -6    7   30 o   39.337   3.0424   38.139   4.5357   40.535   4.0562 -2.395702 6.084860 
1 1 1   -6    7   31 o   39.551   3.3406   38.670   5.5899   40.432   3.6594 -1.761894 6.681169 
1 1 1   -6    7   32 o   20.255   3.9854   14.898   6.1042   25.612   5.1257 -10.71418 7.970773 
1 1 1   -6    7   33 o   34.284   3.8518   32.155   6.2881   36.412   4.4502 -4.256893 7.703587 
1 1 1   -6    8    1 o  229.844   7.3426  216.045   9.6446  243.643   11.074 -27.59799 14.68515 
1 1 1   -6    8    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6    8    3 o   71.388   2.2646   72.392   3.3168   70.383   3.0841 2.009315 4.529115 
1 1 1   -6    8    4 o   86.233   2.9658   82.572   4.3422   89.894   4.0410 -7.322365 5.931664 
1 1 1   -6    8    5 o  159.687   4.8211  160.242   6.2779  159.132   7.3185 1.110245 9.642199 
1 1 1   -6    8    6 o  324.920   8.6190  320.017   10.880  329.823   13.371 -9.806458 17.23798 
1 1 1   -6    8    7 o   89.437   2.3446   93.526   2.6376   85.347   3.8772 8.179329 4.689296 
1 1 1   -6    8    8 o  236.666   5.7999  235.494   6.5301  237.839   9.5871 -2.344482 11.59977 
1 1 1   -6    8    9 o  251.271   6.7449  244.174   6.7642  258.369   11.671 -14.19525 13.48982 
1 1 1   -6    8   10 o  156.350   4.6494  156.350   4.6494  ?   ?       ?      ? 
1 1 1   -6    8   11 o  174.066   4.3501  177.127   5.0796  171.004   7.0635 6.123260 8.700296 
1 1 1   -6    8   12 o  103.929   2.8516  107.137   3.2296  100.721   4.7007 6.416756 5.703230 
1 1 1   -6    8   13 o  108.761   3.0507  113.497   3.3945  104.025   5.0701 9.472359 6.101493 
1 1 1   -6    8   14 o  140.125   3.5252  150.874   4.1415  129.376   5.7059 21.49731 7.050486 
1 1 1   -6    8   15 o  133.319   3.7000  136.113   4.0635  130.525   6.1846 5.588104 7.400080 
1 1 1   -6    8   16 o  107.229   2.9758  109.792   3.6492  104.666   4.7017 5.125923 5.951687 
1 1 1   -6    8   17 o   52.175   1.6984   50.650   2.3698   53.701   2.4335 -3.050728 3.396731 
1 1 1   -6    8   18 o   88.804   2.1464   88.978   2.7977   88.630   3.2561 0.3475952 4.292885 
1 1 1   -6    8   19 o   98.896   2.8043  102.669   3.1489   95.122   4.6412 7.547150 5.608585 
1 1 1   -6    8   20 o   81.166   2.5715   81.821   3.4057   80.510   3.8538 1.311310 5.142959 
1 1 1   -6    8   21 o   92.377   3.3115   95.980   5.2803   88.774   3.9977 7.205658 6.622936 
1 1 1   -6    8   22 o   40.579   3.1677   16.601   5.7896   64.558   2.5722 -47.95668 6.335319 
1 1 1   -6    8   23 o   29.994   2.4199   26.321   3.9574   33.667   2.7861 -7.345755 4.839808 
1 1 1   -6    8   24 o   27.494   3.0908   16.319   5.4028   38.670   3.0036 -22.35105 6.181602 
1 1 1   -6    8   25 f   34.773   3.0655   12.903   5.4400   56.643   2.8277 -43.73925 6.131021 
1 1 1   -6    8   26 o   40.435   2.5730   42.425   3.6580   38.444   3.6193 3.981304 5.145925 
1 1 1   -6    8   27 o   62.380   3.1958   62.745   4.9567   62.015   4.0353 0.7299767 6.391613 
1 1 1   -6    8   28 o   48.431   2.8480   50.150   4.4014   46.712   3.6154 3.437153 5.695950 
1 1 1   -6    8   29 o   29.661   3.4961   29.114   5.8937   30.208   3.7622 -1.093904 6.992104 
1 1 1   -6    8   30 o   13.219   3.9638   13.000   5.8050   13.438   5.3990 -0.4381399 7.927618 
1 1 1   -6    8   31 o   11.312   3.5916   10.953   5.0673   11.671   5.0913 -0.7171831 7.183191 
1 1 1   -6    8   32 o   11.025   3.5423   10.882   5.1143   11.167   4.9026 -0.2856150 7.084599 
1 1 1   -6    8   33 o   21.307   3.8677   13.598   6.0386   29.016   4.8346 -15.41726 7.735457 
1 1 1   -6    9    1 o   30.535   2.1593   31.590   3.5920   29.479   2.3976 2.110647 4.318693 
1 1 1   -6    9    2 o   43.661   2.2631   44.146   3.2678   43.175   3.1318 0.9709167 4.526163 
1 1 1   -6    9    3 f  107.248   3.4823  105.053   5.3052  109.443   4.5122 -4.389969 6.964588 
1 1 1   -6    9    4 o   96.510   2.8467   95.358   4.2045   97.662   3.8388 -2.303711 5.693312 
1 1 1   -6    9    5 o   67.487   2.3506   66.813   3.3379   68.161   3.3106 -1.347839 4.701202 
1 1 1   -6    9    6 f   45.550   1.6356   45.619   1.8603   45.482   2.6907 0.1367912 3.271177 
1 1 1   -6    9    7 o   44.898   1.6638   44.758   1.6944   45.039   2.8639 -0.2814598 3.327575 
1 1 1   -6    9    8 o  244.311   6.9847  238.706   6.6936  249.916   12.261 -11.20985 13.96943 
1 1 1   -6    9    9 o  174.307   5.0658  174.131   5.2484  174.484   8.6662 -0.3528290 10.13158 
1 1 1   -6    9   10 o   48.586   1.6811   47.743   1.7436   49.430   2.8748 -1.687382 3.362251 
1 1 1   -6    9   11 o  251.646   6.7868  251.646   6.7868  ?   ?       ?      ? 
1 1 1   -6    9   12 f   91.517   2.6991   96.889   2.9171   86.145   4.5422 10.74406 5.398236 
1 1 1   -6    9   13 o   92.598   2.4645   93.981   3.0025   91.216   3.9091 2.764526 4.929084 
1 1 1   -6    9   14 o   18.464   2.1394   16.155   3.2084   20.773   2.8311 -4.618006 4.278890 
1 1 1   -6    9   15 o   55.412   1.6018   54.148   1.9817   56.675   2.5171 -2.527115 3.203593 
1 1 1   -6    9   16 o   73.650   1.9941   74.641   2.3230   72.658   3.2417 1.982994 3.988158 
1 1 1   -6    9   17 o   86.930   2.8060   84.695   4.5319   89.165   3.3101 -4.469894 5.612056 
1 1 1   -6    9   18 o   85.632   2.3349   84.151   3.3475   87.113   3.2559 -2.961609 4.669724 
1 1 1   -6    9   19 o   75.803   1.9769   76.851   2.4646   74.756   3.0918 2.094315 3.953895 
1 1 1   -6    9   20 o   74.589   2.3196   75.693   3.7473   73.485   2.7348 2.207733 4.639113 
1 1 1   -6    9   21 o  162.638   5.2242  165.668   8.5646  159.607   5.9847 6.061539 10.44845 
1 1 1   -6    9   22 o   36.922   2.2377   38.583   3.4019   35.261   2.9081 3.321640 4.475495 
1 1 1   -6    9   23 o   20.073   2.8504   11.189   4.7369   28.958   3.1718 -17.76845 5.700754 
1 1 1   -6    9   24 o   82.793   2.8557   82.582   3.8478   83.004   4.2207 -0.4226685 5.711398 
1 1 1   -6    9   25 o   60.589   4.5217   20.854   8.0921  100.324   4.0377 -79.46992 9.043466 
1 1 1   -6    9   26 o   93.188   3.4260   93.795   5.0667   92.580   4.6129 1.215157 6.852037 
1 1 1   -6    9   27 o   40.061   2.7126   39.582   4.2563   40.539   3.3639 -0.9569397 5.425118 
1 1 1   -6    9   28 o   59.935   3.1633   61.823   5.2638   58.047   3.5098 3.775993 6.326588 
1 1 1   -6    9   29 o   38.656   2.9083   39.885   4.5715   37.427   3.5965 2.458706 5.816647 
1 1 1   -6    9   30 o   14.711   4.1049   14.882   6.1571   14.540   5.4306 0.3416195 8.209785 
1 1 1   -6    9   31 f   15.622   4.3897   16.680   6.7322   14.565   5.6351 2.114855 8.779336 
1 1 1   -6    9   32 o   13.722   4.1939   14.828   6.5876   12.617   5.1922 2.210334 8.387848 
1 1 1   -6   10    1 o  239.020   8.5957  239.006   12.207  239.035   12.105 -0.2897644E-01 17.19131 
1 1 1   -6   10    2 o  146.305   4.7393  140.892   6.0139  151.717   7.3265 -10.82533 9.478591 
1 1 1   -6   10    3 o  198.477   6.3555  194.164   7.7944  202.789   10.041 -8.624924 12.71099 
1 1 1   -6   10    4 o  106.459   3.0814  103.537   4.2128  109.382   4.4979 -5.844894 6.162709 
1 1 1   -6   10    5 o   88.781   2.9275   88.707   3.9035   88.855   4.3638 -0.1481400 5.854919 
1 1 1   -6   10    6 o   78.460   2.2614   78.594   2.2857   78.327   3.9028 0.2669907 4.522832 
1 1 1   -6   10    7 o  202.470   5.8589  200.684   6.2489  204.255   9.9126 -3.570877 11.71788 
1 1 1   -6   10    8 o   27.213   1.9483   26.201   1.8351   28.224   3.4373 -2.023075 3.896516 
1 1 1   -6   10    9 o  115.450   3.0192  117.096   3.2455  113.804   5.0922 3.291626 6.038493 
1 1 1   -6   10   10 o  162.144   4.5447  157.933   5.0242  166.356   7.5746 -8.422470 9.089355 
1 1 1   -6   10   11 f   73.628   2.3576   73.628   2.3576  ?   ?       ?      ? 
1 1 1   -6   10   12 o   81.906   2.3891   81.906   2.3891  ?   ?       ?      ? 
1 1 1   -6   10   13 o   15.961   2.1669   14.370   3.2748   17.552   2.8385 -3.182801 4.333706 
1 1 1   -6   10   14 o  167.743   3.9335  167.915   5.0555  167.572   6.0276 0.3423157 7.867001 
1 1 1   -6   10   15 o   85.924   2.0401   87.944   2.4843   83.905   3.2366 4.039070 4.080138 
1 1 1   -6   10   16 o  183.559   5.2110  176.808   7.4820  190.310   7.2551 -13.50208 10.42192 
1 1 1   -6   10   17 o  121.880   3.1009  119.847   3.3757  123.913   5.2025 -4.065308 6.201703 
1 1 1   -6   10   18 o  101.408   2.6793  105.084   2.9361   97.731   4.4827 7.353111 5.358658 
1 1 1   -6   10   19 o   47.594   1.5879   48.071   1.8999   47.118   2.5449 0.9529190 3.175842 
1 1 1   -6   10   20 o  130.108   4.1194  135.036   6.5115  125.180   5.0474 9.855980 8.238720 
1 1 1   -6   10   21 o   68.426   2.0784   65.783   2.9839   71.069   2.8940 -5.286133 4.156792 
1 1 1   -6   10   22 o   34.624   1.9274   34.990   2.4843   34.258   2.9475 0.7324028 3.854806 
1 1 1   -6   10   23 o   30.063   2.2288   34.879   2.7669   25.248   3.4950 9.630836 4.457699 
1 1 1   -6   10   24 o   39.603   2.4027   40.258   3.3011   38.947   3.4920 1.311737 4.805312 
1 1 1   -6   10   25 o   32.717   3.2695   14.536   5.7532   50.899   3.1078 -36.36299 6.538937 
1 1 1   -6   10   26 o   51.948   2.2163   57.920   3.4102   45.975   2.8316 11.94545 4.432524 
1 1 1   -6   10   27 o   52.365   2.6488   50.781   3.8954   53.948   3.5902 -3.166245 5.297533 
1 1 1   -6   10   28 f   22.451   3.5070   14.499   5.8601   30.403   3.8544 -15.90474 7.014033 
1 1 1   -6   10   29 o   25.362   3.6763   17.399   6.5301   33.325   3.3791 -15.92566 7.352620 
1 1 1   -6   10   30 o   17.339   4.4408   16.690   6.6556   17.989   5.8809 -1.298853 8.881510 
1 1 1   -6   10   31 o   13.464   4.0767   16.361   6.6910   10.567   4.6594 5.793958 8.153470 
1 1 1   -6   10   32 o   17.373   4.3673   14.498   6.3412   20.248   6.0069 -5.750513 8.734625 
1 1 1   -6   11    1 o   91.463   3.2547   91.708   4.6454   91.218   4.5600 0.4897461 6.509483 
1 1 1   -6   11    2 o  149.539   4.2507  149.859   5.7696  149.219   6.2439 0.6395569 8.501417 
1 1 1   -6   11    3 f  124.989   4.0366  127.728   6.0514  122.250   5.3438 5.478775 8.073164 
1 1 1   -6   11    4 o  167.492   5.3029  167.210   8.2279  167.774   6.6920 -0.5644226 10.60575 
1 1 1   -6   11    5 o  119.974   3.9043  120.872   6.0806  119.076   4.8990 1.796257 7.808641 
1 1 1   -6   11    6 f   52.589   1.7885   51.524   1.6937   53.654   3.1506 -2.129719 3.577018 
1 1 1   -6   11    7 o   66.314   1.9570   66.734   2.1606   65.894   3.2637 0.8400421 3.914005 
1 1 1   -6   11    8 o   84.906   2.4645   84.065   2.6219   85.747   4.1738 -1.681259 4.929026 
1 1 1   -6   11    9 f   52.979   1.7709   53.578   1.6997   52.379   3.1073 1.198799 3.541825 
1 1 1   -6   11   10 o   94.383   2.4356   95.145   2.6779   93.622   4.0690 1.523491 4.871109 
1 1 1   -6   11   11 o   92.669   2.6340   94.010   2.5094   91.329   4.6319 2.681053 5.268021 
1 1 1   -6   11   12 o   45.134   1.8227   45.134   1.8227  ?   ?       ?      ? 
1 1 1   -6   11   13 o  174.901   5.3776  174.901   5.3776  ?   ?       ?      ? 
1 1 1   -6   11   14 f  167.200   3.8429  168.389   4.5324  166.011   6.2071 2.378464 7.685755 
1 1 1   -6   11   15 o  136.128   3.2980  135.574   4.2586  136.682   5.0371 -1.107437 6.596090 
1 1 1   -6   11   16 o  110.890   2.6573  109.259   3.3948  112.521   4.0892 -3.262413 5.314675 
1 1 1   -6   11   17 o  168.550   3.7265  159.548   4.6852  177.553   5.7962 -18.00549 7.452983 
1 1 1   -6   11   18 o   52.443   1.7569   50.062   2.1229   54.824   2.8001 -4.762146 3.513848 
1 1 1   -6   11   19 o   87.639   2.2617   90.745   2.6082   84.534   3.6958 6.210518 4.523475 
1 1 1   -6   11   20 o   80.238   2.1409   81.223   2.5224   79.254   3.4599 1.968506 4.281773 
1 1 1   -6   11   21 o   71.738   1.9970   72.739   2.4039   70.737   3.1895 2.001350 3.993918 
1 1 1   -6   11   22 o   33.319   2.1070   25.559   3.1419   41.078   2.8083 -15.51874 4.214029 
1 1 1   -6   11   23 o   74.539   2.2326   74.977   2.7256   74.101   3.5368 0.8762665 4.465164 
1 1 1   -6   11   24 f   76.238   2.7137   76.025   3.9135   76.451   3.7604 -0.4261475 5.427371 
1 1 1   -6   11   25 o   56.313   2.0959   55.809   2.5043   56.817   3.3616 -1.007473 4.191885 
1 1 1   -6   11   26 o   27.991   2.5384   28.474   2.6823   27.507   4.3104 0.9670277 5.076821 
1 1 1   -6   11   27 o   29.890   3.4431   14.419   5.8612   45.361   3.6149 -30.94265 6.886278 
1 1 1   -6   11   28 o   48.420   4.0823   16.112   6.9573   80.727   4.2728 -64.61488 8.164660 
1 1 1   -6   11   29 o   14.886   4.1553   16.640   6.4602   13.132   5.2281 3.507893 8.310678 
1 1 1   -6   11   30 o   13.453   3.9837   12.542   5.6979   14.363   5.5691 -1.820441 7.967473 
1 1 1   -6   11   31 o   21.142   4.0491   15.408   6.4580   26.875   4.8861 -11.46708 8.098108 
1 1 1   -6   11   32 o   14.134   4.1651   13.501   6.1167   14.766   5.6550 -1.264545 8.330228 
1 1 1   -6   12    1 o   78.366   2.6725   78.119   4.0149   78.614   3.5284 -0.4949799 5.345014 
1 1 1   -6   12    2 o   64.622   2.2413   63.536   3.4265   65.707   2.8901 -2.171474 4.482617 
1 1 1   -6   12    3 o   77.907   2.7575   78.891   4.0847   76.923   3.7053 1.968353 5.514924 
1 1 1   -6   12    4 o  115.269   3.5112  113.058   4.3919  117.480   5.4795 -4.422195 7.022394 
1 1 1   -6   12    5 o   86.961   3.0652   84.662   4.2603   89.260   4.4081 -4.597679 6.130366 
1 1 1   -6   12    6 o  135.746   3.8087  136.401   3.4852  135.090   6.7733 1.310715 7.617356 
1 1 1   -6   12    7 o  137.958   3.8740  137.656   3.6847  138.261   6.8159 -0.6051483 7.748100 
1 1 1   -6   12    8 o  113.359   3.1344  111.741   2.9790  114.977   5.5157 -3.235977 6.268762 
1 1 1   -6   12    9 o  145.424   3.7820  144.048   3.9352  146.799   6.4598 -2.751846 7.563992 
1 1 1   -6   12   10 o   97.154   2.6400   93.955   2.9306  100.352   4.3920 -6.396942 5.279982 
1 1 1   -6   12   11 o   85.798   2.4817   85.705   2.6664   85.890   4.1864 -0.1853333 4.963466 
1 1 1   -6   12   12 o   19.959   2.7755   19.959   2.7755  ?   ?       ?      ? 
1 1 1   -6   12   13 o  157.973   4.5326  157.973   4.5326  ?   ?       ?      ? 
1 1 1   -6   12   14 o   89.962   2.6955   89.962   2.6955  ?   ?       ?      ? 
1 1 1   -6   12   15 o  158.049   3.5459  157.408   4.1521  158.690   5.7491 -1.281982 7.091723 
1 1 1   -6   12   16 o  168.474   4.1240  165.524   5.3784  171.424   6.2532 -5.900101 8.248032 
1 1 1   -6   12   17 o   20.625   2.3859   21.281   2.9551   19.970   3.7466 1.310368 4.771796 
1 1 1   -6   12   18 o  158.220   4.3968  162.531   4.5154  153.908   7.5458 8.623535 8.793643 
1 1 1   -6   12   19 o   70.975   1.8872   70.211   2.2884   71.739   3.0015 -1.527977 3.774369 
1 1 1   -6   12   20 o   36.840   1.9151   40.468   2.3627   33.212   3.0147 7.255695 3.830231 
1 1 1   -6   12   21 o   20.488   2.5369   14.721   3.9818   26.254   3.1447 -11.53282 5.073781 
1 1 1   -6   12   22 o   91.328   2.5038   93.634   3.0528   89.023   3.9695 4.611183 5.007638 
1 1 1   -6   12   23 o   56.484   2.1413   54.237   3.1613   58.732   2.8891 -4.495136 4.282619 
1 1 1   -6   12   24 o   34.074   2.1015   35.505   2.5155   32.643   3.3671 2.862000 4.202977 
1 1 1   -6   12   25 o   16.396   3.3521   15.615   4.6868   17.176   4.7937 -1.560973 6.704168 
1 1 1   -6   12   26 o   17.832   3.3706   14.722   4.8159   20.942   4.7171 -6.219637 6.741270 
1 1 1   -6   12   27 o   11.347   3.2648   13.468   4.9013   9.2259   4.3143 4.241756 6.529608 
1 1 1   -6   12   28 o   36.390   2.2661   37.346   2.7780   35.434   3.5810 1.911308 4.532229 
1 1 1   -6   12   29 o   23.262   3.2124   26.451   3.3247   20.072   5.4977 6.379061 6.424884 
1 1 1   -6   12   30 o   19.832   4.4127   20.665   7.0511   19.000   5.3073 1.665462 8.825306 
1 1 1   -6   12   31 o   12.313   3.8647   14.610   6.2236   10.017   4.5837 4.593261 7.729341 
1 1 1   -6   12   32 o   23.351   4.7373   25.506   7.3515   21.195   5.9771 4.310726 9.474663 
1 1 1   -6   13    1 o  114.141   3.2955  114.384   4.6146  113.899   4.7061 0.4850845 6.591038 
1 1 1   -6   13    2 o  128.690   3.8902  129.519   5.7177  127.862   5.2766 1.657036 7.780390 
1 1 1   -6   13    3 o  127.482   3.9437  127.654   4.9496  127.310   6.1411 0.3436203 7.887409 
1 1 1   -6   13    4 o   32.446   2.2177   32.048   3.6097   32.844   2.5776 -0.7951431 4.435477 
1 1 1   -6   13    5 o  126.982   3.3871  122.873   3.8709  131.092   5.5593 -8.219650 6.774173 
1 1 1   -6   13    6 o   27.588   2.0824   27.382   1.8795   27.795   3.7166 -0.4129028 4.164805 
1 1 1   -6   13    7 o  122.842   3.4453  123.948   3.3084  121.737   6.0443 2.211700 6.890513 
1 1 1   -6   13    8 o   74.665   1.7990   74.836   2.0620   74.495   2.9484 0.3416748 3.597938 
1 1 1   -6   13    9 f   23.642   1.8112   23.148   2.3577   24.136   2.7501 -0.9878750 3.622398 
1 1 1   -6   13   10 o  115.946   2.8429  118.163   3.2208  113.728   4.6856 4.434875 5.685769 
1 1 1   -6   13   11 o   64.881   1.9856   64.225   2.0774   65.538   3.3845 -1.312843 3.971202 
1 1 1   -6   13   12 o   79.694   2.4450   79.694   2.4450  ?   ?       ?      ? 
1 1 1   -6   13   13 o   65.242   2.1394   65.242   2.1394  ?   ?       ?      ? 
1 1 1   -6   13   14 o  118.641   3.2825  118.641   3.2825  ?   ?       ?      ? 
1 1 1   -6   13   15 o  130.065   3.9561  130.065   3.9561  ?   ?       ?      ? 
1 1 1   -6   13   16 f   23.279   2.4913   18.714   4.0481   27.844   2.9050 -9.130404 4.982575 
1 1 1   -6   13   17 o   95.167   2.5746   91.892   3.1531   98.441   4.0709 -6.549469 5.149243 
1 1 1   -6   13   18 o   54.981   1.8442   54.250   2.2487   55.711   2.9235 -1.460983 3.688316 
1 1 1   -6   13   19 f   72.848   2.3414   74.106   2.6370   71.591   3.8698 2.515251 4.682825 
1 1 1   -6   13   20 o   93.739   2.7204   91.684   4.1619   95.794   3.5044 -4.110367 5.440804 
1 1 1   -6   13   21 o   45.755   1.9309   47.059   2.1312   44.451   3.2204 2.607929 3.861736 
1 1 1   -6   13   22 o   10.577   2.9655   11.118   4.1067   10.037   4.2793 1.081803 5.931081 
1 1 1   -6   13   23 o   79.421   2.4236   78.638   2.7599   80.204   3.9848 -1.565186 4.847266 
1 1 1   -6   13   24 o   61.941   2.3918   62.224   3.4933   61.659   3.2681 0.5646896 4.783689 
1 1 1   -6   13   25 o   56.476   2.0150   57.967   2.4697   54.985   3.1847 2.981907 4.030082 
1 1 1   -6   13   26 o   46.211   1.9972   42.450   2.6823   49.971   2.9599 -7.521404 3.994433 
1 1 1   -6   13   27 o   33.889   2.3611   31.909   3.1083   35.869   3.5549 -3.959286 4.722217 
1 1 1   -6   13   28 o   29.378   2.4683   30.188   2.8997   28.568   3.9952 1.620041 4.936622 
1 1 1   -6   13   29 o   21.426   3.3262   21.894   4.3488   20.957   5.0340 0.9366684 6.652309 
1 1 1   -6   13   30 o   14.383   3.5322   17.691   5.1268   11.075   4.8604 6.616217 7.064481 
1 1 1   -6   13   31 o   11.440   3.3837   11.760   4.6129   11.120   4.9518 0.6407166 6.767488 
1 1 1   -6   14    1 o   85.843   2.6453   84.720   3.7622   86.965   3.7198 -2.245308 5.290619 
1 1 1   -6   14    2 f   46.713   2.0943   45.996   2.8512   47.429   3.0683 -1.433060 4.188501 
1 1 1   -6   14    3 o  127.217   3.9593  127.416   6.0234  127.017   5.1403 0.3988571 7.918626 
1 1 1   -6   14    4 o   22.276   3.3927   18.617   5.4706   25.935   4.0144 -7.318834 6.785483 
1 1 1   -6   14    5 f   62.503   1.7682   63.717   1.9804   61.289   2.9299 2.427406 3.536400 
1 1 1   -6   14    6 o   34.970   1.8608   31.210   2.2558   38.730   2.9600 -7.519726 3.721555 
1 1 1   -6   14    7 o   41.125   1.8855   42.197   1.8786   40.054   3.2698 2.143005 3.771036 
1 1 1   -6   14    8 o   86.305   2.4995   87.227   2.6726   85.384   4.2245 1.842796 4.998962 
1 1 1   -6   14    9 o   96.389   2.4920   91.996   2.7946  100.783   4.1268 -8.786949 4.983982 
1 1 1   -6   14   10 o   59.044   1.9018   59.801   1.9604   58.286   3.2595 1.515327 3.803616 
1 1 1   -6   14   11 o   73.203   1.9588   74.388   2.3059   72.019   3.1671 2.369576 3.917617 
1 1 1   -6   14   12 o  104.901   2.6262  105.802   3.0831  104.000   4.2524 1.802193 5.252469 
1 1 1   -6   14   13 o   26.287   2.7155   26.287   2.7155  ?   ?       ?      ? 
1 1 1   -6   14   14 o   37.200   2.2921   37.200   2.2921  ?   ?       ?      ? 
1 1 1   -6   14   15 o   62.115   2.1136   62.115   2.1136  ?   ?       ?      ? 
1 1 1   -6   14   16 o   58.784   2.4172   58.784   2.4172  ?   ?       ?      ? 
1 1 1   -6   14   17 o  104.580   2.7571  102.113   3.3781  107.046   4.3583 -4.933044 5.514176 
1 1 1   -6   14   18 o   66.970   2.4519   65.054   3.8725   68.886   3.0084 -3.832314 4.903758 
1 1 1   -6   14   19 o   44.459   1.8867   43.995   2.1739   44.923   3.0843 -0.9273682 3.773494 
1 1 1   -6   14   20 o   34.639   1.9371   33.381   2.4004   35.897   3.0410 -2.516758 3.874254 
1 1 1   -6   14   21 o   10.589   3.1809   10.260   4.1915   10.917   4.7857 -0.6572800 6.361712 
1 1 1   -6   14   22 o   20.937   2.7878   24.643   2.9570   17.232   4.7268 7.411448 5.575520 
1 1 1   -6   14   23 o   60.488   2.1324   59.596   2.4964   61.380   3.4578 -1.784649 4.264796 
1 1 1   -6   14   24 o   60.155   2.2163   59.266   3.1003   61.043   3.1680 -1.776707 4.432625 
1 1 1   -6   14   25 o   60.439   2.1347   59.255   2.5412   61.624   3.4308 -2.369717 4.269409 
1 1 1   -6   14   26 o   15.457   3.4255   12.877   4.7599   18.038   4.9274 -5.161122 6.850961 
1 1 1   -6   14   27 o   18.606   3.5685   16.739   4.9003   20.472   5.1888 -3.733204 7.137043 
1 1 1   -6   14   28 o   11.714   3.4453   10.294   4.5096   13.134   5.2099 -2.840258 6.890584 
1 1 1   -6   14   29 o   15.503   3.7181   13.354   5.0283   17.652   5.4785 -4.297169 7.436270 
1 1 1   -6   14   30 o   20.396   3.8217   15.142   5.8008   25.651   4.9771 -10.50809 7.643336 
1 1 1   -6   14   31 o   28.389   3.0037   24.308   4.5684   32.469   3.9010 -8.161097 6.007363 
1 1 1   -6   15    1 o   87.596   2.6451   85.678   3.7243   89.513   3.7571 -3.835091 5.290148 
1 1 1   -6   15    2 o   45.738   2.2680   45.140   3.3076   46.335   3.1040 -1.194721 4.535989 
1 1 1   -6   15    3 o   50.638   2.2258   51.186   3.0043   50.089   3.2850 1.097134 4.451606 
1 1 1   -6   15    4 o  120.365   4.2012  119.948   6.4086  120.783   5.4342 -0.8346100 8.402431 
1 1 1   -6   15    5 o   97.207   2.8011   98.074   3.1200   96.340   4.6531 1.733612 5.602283 
1 1 1   -6   15    6 o  101.646   2.9115  100.912   3.2478  102.381   4.8331 -1.469444 5.822968 
1 1 1   -6   15    7 o   33.503   2.2149   37.008   2.0822   29.999   3.9099 7.008707 4.429818 
1 1 1   -6   15    8 o   89.490   2.5110   87.714   2.8352   91.266   4.1450 -3.551682 5.021940 
1 1 1   -6   15    9 o   29.888   2.1530   28.500   2.3320   31.277   3.6197 -2.776991 4.305910 
1 1 1   -6   15   10 o   35.831   1.7320   36.451   2.0096   35.211   2.8215 1.239803 3.463985 
1 1 1   -6   15   11 o  136.898   3.6283  131.499   4.2471  142.298   5.8840 -10.79903 7.256679 
1 1 1   -6   15   12 o   37.008   2.1437   37.927   2.2880   36.088   3.6260 1.838844 4.287490 
1 1 1   -6   15   13 o   26.577   2.7206   26.577   2.7206  ?   ?       ?      ? 
1 1 1   -6   15   14 o   32.972   2.3897   32.972   2.3897  ?   ?       ?      ? 
1 1 1   -6   15   15 o   37.669   2.1858   37.669   2.1858  ?   ?       ?      ? 
1 1 1   -6   15   16 o  169.095   5.4762  169.095   5.4762  ?   ?       ?      ? 
1 1 1   -6   15   17 f   89.126   3.0000   89.126   3.0000  ?   ?       ?      ? 
1 1 1   -6   15   18 o   21.656   2.8640   20.734   3.8433   22.578   4.2472 -1.844189 5.727983 
1 1 1   -6   15   19 o   29.446   2.3449   22.737   3.5873   36.154   3.0209 -13.41643 4.689811 
1 1 1   -6   15   20 o   12.219   3.2764   11.712   4.4494   12.727   4.8106 -1.015084 6.552763 
1 1 1   -6   15   21 o   20.194   3.0078   14.946   4.3134   25.443   4.1930 -10.49736 6.015507 
1 1 1   -6   15   22 o   34.948   2.0484   33.409   2.5485   36.487   3.2077 -3.077847 4.096862 
1 1 1   -6   15   23 f   33.994   2.1200   31.896   2.6691   36.092   3.2944 -4.196554 4.239926 
1 1 1   -6   15   24 o   30.379   2.3233   26.604   3.1763   34.154   3.3914 -7.549948 4.646605 
1 1 1   -6   15   25 o   43.598   2.0765   44.419   2.2811   42.777   3.4703 1.642048 4.152900 
1 1 1   -6   15   26 o   32.194   2.2485   32.064   2.6940   32.323   3.6009 -0.2584724 4.497073 
1 1 1   -6   15   27 o   30.246   2.5263   25.087   3.5759   35.405   3.5695 -10.31811 5.052556 
1 1 1   -6   15   28 o   13.015   3.6688   15.000   5.6138   11.030   4.7250 3.969565 7.337623 
1 1 1   -6   15   29 o   13.538   3.8253   14.659   5.6611   12.417   5.1461 2.242360 7.650511 
1 1 1   -6   15   30 o   12.209   3.6455   14.034   5.6350   10.385   4.6265 3.649230 7.290982 
1 1 1   -6   16    1 o  105.012   3.3836  104.526   5.0439  105.498   4.5117 -0.9719315 6.767277 
1 1 1   -6   16    2 o   14.116   3.9540   14.596   5.6996   13.636   5.4819 0.9603224 7.908008 
1 1 1   -6   16    3 o   41.660   2.3975   42.028   3.4571   41.293   3.3226 0.7348518 4.794909 
1 1 1   -6   16    4 o  129.368   4.0410  129.991   5.7340  128.744   5.6958 1.246887 8.082094 
1 1 1   -6   16    5 o   32.095   2.2564   32.068   2.3443   32.121   3.8561 -0.5268478E-01 4.512785 
1 1 1   -6   16    6 o   35.587   1.9333   35.343   2.2319   35.832   3.1573 -0.4885788 3.866535 
1 1 1   -6   16    7 o   72.084   2.1427   73.076   2.2417   71.092   3.6523 1.984024 4.285343 
1 1 1   -6   16    8 o   85.246   2.3821   84.226   2.5552   86.267   4.0209 -2.041809 4.764125 
1 1 1   -6   16    9 o   99.329   2.7981   98.764   2.9380   99.893   4.7630 -1.129280 5.596249 
1 1 1   -6   16   10 o   77.518   2.1835   75.731   2.4194   79.305   3.6356 -3.573647 4.367088 
1 1 1   -6   16   11 o  111.866   2.8214  112.978   3.2783  110.753   4.5929 2.225060 5.642863 
1 1 1   -6   16   12 o   42.884   1.9652   42.462   2.2161   43.306   3.2461 -0.8432426 3.930443 
1 1 1   -6   16   13 o   36.213   2.2001   36.213   2.2001  ?   ?       ?      ? 
1 1 1   -6   16   14 o  104.693   3.4791  104.693   3.4791  ?   ?       ?      ? 
1 1 1   -6   16   15 o   22.698   3.1254   22.698   3.1254  ?   ?       ?      ? 
1 1 1   -6   16   16 o   89.474   2.9802   89.474   2.9802  ?   ?       ?      ? 
1 1 1   -6   16   17 o   45.610   2.4330   45.610   2.4330  ?   ?       ?      ? 
1 1 1   -6   16   18 o  111.104   3.7236  111.104   3.7236  ?   ?       ?      ? 
1 1 1   -6   16   19 o   81.038   2.8246   80.666   2.9682   81.410   4.8066 -0.7441330 5.649199 
1 1 1   -6   16   20 o   24.660   2.6815   20.981   4.0685   28.338   3.4942 -7.357010 5.363052 
1 1 1   -6   16   21 o   34.176   2.1443   31.459   2.8501   36.893   3.2045 -5.433880 4.288525 
1 1 1   -6   16   22 o   34.446   2.1735   33.789   2.6320   35.103   3.4596 -1.313740 4.346961 
1 1 1   -6   16   23 f   36.523   2.2069   32.115   2.8099   40.931   3.4037 -8.815598 4.413752 
1 1 1   -6   16   24 o   37.087   2.2084   37.252   2.4586   36.921   3.6693 0.3306541 4.416842 
1 1 1   -6   16   25 o   29.074   2.5224   30.978   2.8592   27.170   4.1562 3.808149 5.044741 
1 1 1   -6   16   26 o   11.353   3.2656   11.364   4.4598   11.343   4.7715 0.2133942E-01 6.531197 
1 1 1   -6   16   27 o   13.621   3.4375   13.540   4.6380   13.702   5.0749 -0.1620102 6.875024 
1 1 1   -6   16   28 o   49.924   3.1392   51.972   5.3883   47.875   3.2225 4.097477 6.278362 
1 1 1   -6   16   29 o   18.496   4.3295   18.360   6.5806   18.632   5.6280 -0.2718201 8.659029 
1 1 1   -6   16   30 o   23.425   4.1537   22.357   6.8251   24.493   4.7362 -2.136736 8.307431 
1 1 1   -6   17    1 o   93.883   3.0540   95.620   4.1301   92.145   4.5000 3.474564 6.108005 
1 1 1   -6   17    2 o   44.515   2.4099   46.032   3.2666   42.998   3.5441 3.033985 4.819898 
1 1 1   -6   17    3 o   58.483   2.4428   59.440   3.5101   57.526   3.3984 1.914436 4.885698 
1 1 1   -6   17    4 o   70.032   2.5006   69.842   3.4360   70.221   3.6340 -0.3791351 5.001210 
1 1 1   -6   17    5 o   37.995   2.1197   39.256   2.1994   36.734   3.6243 2.521374 4.239444 
1 1 1   -6   17    6 o   59.956   2.0367   63.383   2.1556   56.528   3.4564 6.855225 4.073461 
1 1 1   -6   17    7 o   16.681   3.4857   14.807   4.1497   18.556   5.6018 -3.749536 6.971370 
1 1 1   -6   17    8 o   54.960   1.8129   55.552   2.0839   54.369   2.9671 1.183411 3.625805 
1 1 1   -6   17    9 o   35.575   1.8865   35.638   2.2676   35.512   3.0155 0.1263123 3.772939 
1 1 1   -6   17   10 o   65.966   2.0734   68.071   2.2638   63.862   3.4743 4.209312 4.146773 
1 1 1   -6   17   11 o   66.989   2.0840   65.679   2.3019   68.299   3.4746 -2.619873 4.167925 
1 1 1   -6   17   12 o   77.320   2.3055   77.982   2.4117   76.659   3.9299 1.323013 4.610950 
1 1 1   -6   17   13 o   61.364   2.1775   61.364   2.1775  ?   ?       ?      ? 
1 1 1   -6   17   14 o   26.034   2.9472   26.034   2.9472  ?   ?       ?      ? 
1 1 1   -6   17   15 o   85.163   2.7810   85.163   2.7810  ?   ?       ?      ? 
1 1 1   -6   17   16 o   65.062   2.5006   65.062   2.5006  ?   ?       ?      ? 
1 1 1   -6   17   17 o  101.024   3.5005  101.024   3.5005  ?   ?       ?      ? 
1 1 1   -6   17   18 o   25.159   3.2875   25.159   3.2875  ?   ?       ?      ? 
1 1 1   -6   17   19 o   58.842   2.5250   58.842   2.5250  ?   ?       ?      ? 
1 1 1   -6   17   20 o   14.650   4.7816   14.650   4.7816  ?   ?       ?      ? 
1 1 1   -6   17   21 o   74.466   2.7099   73.212   4.1640   75.720   3.4691 -2.507805 5.419798 
1 1 1   -6   17   22 o   34.229   2.2268   32.302   2.9361   36.155   3.3487 -3.853535 4.453627 
1 1 1   -6   17   23 o   20.287   3.2376   20.486   3.8375   20.089   5.2155 0.3972454 6.475184 
1 1 1   -6   17   24 o   15.266   3.5177   15.625   4.7269   14.907   5.2109 0.7173977 7.035425 
1 1 1   -6   17   25 o   33.724   2.9228   24.840   4.8392   42.608   3.2791 -17.76808 5.845517 
1 1 1   -6   17   26 o   42.136   2.6967   42.589   4.0174   41.683   3.5985 0.9059906 5.393402 
1 1 1   -6   17   27 o   18.327   3.5455   19.355   4.4958   17.298   5.4835 2.057554 7.090954 
1 1 1   -6   17   28 o   43.853   2.2280   45.372   2.4856   42.334   3.6983 3.037788 4.455967 
1 1 1   -6   17   29 o   15.168   3.9168   13.894   5.6159   16.443   5.4613 -2.548358 7.833564 
1 1 1   -6   18    1 o   67.885   2.4447   69.192   3.3226   66.577   3.5871 2.615326 4.889493 
1 1 1   -6   18    2 o   26.429   3.2070   27.058   5.0422   25.799   3.9644 1.259501 6.414073 
1 1 1   -6   18    3 o   51.417   2.2999   53.528   3.3142   49.307   3.1899 4.220467 4.599885 
1 1 1   -6   18    4 o   35.901   2.2451   38.513   2.1757   33.289   3.9278 5.224483 4.490106 
1 1 1   -6   18    5 o   98.028   2.7300   98.051   2.9721   98.005   4.5803 0.4640961E-01 5.460092 
1 1 1   -6   18    6 o   26.547   2.7380   27.312   2.7857   25.781   4.7144 1.531063 5.475945 
1 1 1   -6   18    7 o   56.280   1.8835   56.704   2.2113   55.856   3.0498 0.8480110 3.767073 
1 1 1   -6   18    8 o   41.039   1.9172   41.504   2.2295   40.573   3.1197 0.9316368 3.834483 
1 1 1   -6   18    9 o   20.620   2.8273   18.868   3.8883   22.373   4.1057 -3.505236 5.654678 
1 1 1   -6   18   10 o   58.240   1.9752   59.221   2.1643   57.260   3.3047 1.960239 3.950402 
1 1 1   -6   18   11 o   55.683   1.9362   51.927   2.4395   59.439   3.0073 -7.511654 3.872365 
1 1 1   -6   18   12 o   17.239   3.3824   12.659   4.3795   21.819   5.1559 -9.159142 6.764892 
1 1 1   -6   18   13 o   59.925   1.9868   59.430   2.3398   60.420   3.2118 -0.9898834 3.973676 
1 1 1   -6   18   14 o   59.212   2.2283   59.212   2.2283  ?   ?       ?      ? 
1 1 1   -6   18   15 f   61.487   2.2182   61.487   2.2182  ?   ?       ?      ? 
1 1 1   -6   18   16 o   10.504   4.2047   10.504   4.2047  ?   ?       ?      ? 
1 1 1   -6   18   17 o   55.507   2.3627   55.507   2.3627  ?   ?       ?      ? 
1 1 1   -6   18   18 o   30.896   2.8809   30.896   2.8809  ?   ?       ?      ? 
1 1 1   -6   18   19 o   42.887   2.5138   42.887   2.5138  ?   ?       ?      ? 
1 1 1   -6   18   20 o   33.116   2.8386   33.116   2.8386  ?   ?       ?      ? 
1 1 1   -6   18   21 o   50.849   2.4693   50.849   2.4693  ?   ?       ?      ? 
1 1 1   -6   18   22 o   22.792   3.3380   14.397   5.3855   31.187   3.9453 -16.79000 6.676008 
1 1 1   -6   18   23 o   47.488   2.2427   48.287   2.9697   46.688   3.3614 1.598442 4.485316 
1 1 1   -6   18   24 o   15.029   3.6115   11.082   4.8687   18.975   5.3354 -7.892976 7.222902 
1 1 1   -6   18   25 o   54.461   2.3153   52.728   3.2072   56.194   3.3400 -3.466099 4.630546 
1 1 1   -6   18   26 o   65.600   2.3920   66.128   3.2034   65.071   3.5531 1.057167 4.783969 
1 1 1   -6   18   27 o   20.388   3.7458   23.231   4.9983   17.544   5.5804 5.687372 7.491587 
1 1 1   -6   18   28 o   22.659   3.3558   24.364   3.7621   20.955   5.5581 3.409340 6.711597 
1 1 1   -6   19    1 f   89.026   3.2034   90.163   4.6754   87.889   4.3802 2.274544 6.406705 
1 1 1   -6   19    2 o   25.032   3.3397   25.129   5.5078   24.936   3.7787 0.1935558 6.679396 
1 1 1   -6   19    3 o   68.490   2.4834   71.017   3.5130   65.963   3.5112 5.053963 4.966848 
1 1 1   -6   19    4 o   55.113   1.9133   54.756   2.0410   55.470   3.2369 -0.7139473 3.826653 
1 1 1   -6   19    5 o   42.111   2.0802   45.373   2.1368   38.850   3.5698 6.523514 4.160435 
1 1 1   -6   19    6 o   26.425   2.9003   29.876   2.7264   22.975   5.1199 6.901396 5.800542 
1 1 1   -6   19    7 o   46.253   1.9528   45.824   2.2122   46.682   3.2186 -0.8581390 3.905533 
1 1 1   -6   19    8 o   61.398   2.0322   62.922   2.1554   59.873   3.4459 3.048840 4.064441 
1 1 1   -6   19    9 o   30.191   2.4323   32.384   2.5040   27.997   4.1706 4.387573 4.864604 
1 1 1   -6   19   10 o   28.022   2.4434   28.801   2.6130   27.242   4.1296 1.558256 4.886835 
1 1 1   -6   19   11 o   24.793   2.7355   24.900   2.9225   24.686   4.6251 0.2142258 5.471029 
1 1 1   -6   19   12 o   11.889   3.4132   10.345   4.2435   13.432   5.3473 -3.086424 6.826464 
1 1 1   -6   19   13 o   24.703   2.8587   24.681   3.1002   24.724   4.8039 -0.4355621E-01 5.717372 
1 1 1   -6   19   14 o   83.066   2.7419   83.066   2.7419  ?   ?       ?      ? 
1 1 1   -6   19   15 o   23.741   3.0472   23.741   3.0472  ?   ?       ?      ? 
1 1 1   -6   19   16 o   40.329   2.3621   40.329   2.3621  ?   ?       ?      ? 
1 1 1   -6   19   17 f   34.887   2.6550   34.887   2.6550  ?   ?       ?      ? 
1 1 1   -6   19   18 o   11.725   4.6241   11.725   4.6241  ?   ?       ?      ? 
1 1 1   -6   19   19 o   39.129   2.9440   39.129   2.9440  ?   ?       ?      ? 
1 1 1   -6   19   20 o   50.185   2.4503   50.185   2.4503  ?   ?       ?      ? 
1 1 1   -6   19   21 o   27.695   4.1579   27.695   4.1579  ?   ?       ?      ? 
1 1 1   -6   19   22 o   16.288   5.5686   16.288   5.5686  ?   ?       ?      ? 
1 1 1   -6   19   23 o   27.715   3.6291   22.970   5.0133   32.461   5.2487 -9.490891 7.258199 
1 1 1   -6   19   24 o   16.133   4.2133   14.981   6.1823   17.285   5.7260 -2.304056 8.426639 
1 1 1   -6   19   25 o   54.116   2.3390   54.167   3.2757   54.065   3.3396 0.1019211 4.678002 
1 1 1   -6   19   26 o   18.313   4.5615   19.408   5.7801   17.219   7.0582 2.188963 9.122944 
1 1 1   -6   19   27 o   28.785   4.1429   29.434   4.1943   28.135   7.1458 1.299572 8.285780 
1 1 1   -6   20    1 o   75.732   3.4314   77.748   5.8541   73.716   3.5816 4.032433 6.862826 
1 1 1   -6   20    2 o   41.036   4.3413   38.481   7.1371   43.592   4.9444 -5.111576 8.682521 
1 1 1   -6   20    3 o   22.288   4.7788   21.084   6.4551   23.492   7.0483 -2.407999 9.557515 
1 1 1   -6   20    4 o   34.285   2.1812   33.261   2.6236   35.309   3.4854 -2.047649 4.362457 
1 1 1   -6   20    5 f   26.570   3.8366   27.778   3.3226   25.362   6.9166 2.416170 7.673220 
1 1 1   -6   20    6 o   48.167   2.6772   46.786   2.5832   49.548   4.6901 -2.762371 5.354444 
1 1 1   -6   20    7 o   42.922   2.6690   38.467   2.4923   47.377   4.7205 -8.910149 5.338049 
1 1 1   -6   20    8 o   60.456   2.8464   60.894   2.6656   60.018   5.0301 0.8764572 5.692737 
1 1 1   -6   20    9 o   13.784   3.6081   11.908   4.6359   15.660   5.5302 -3.752842 7.216253 
1 1 1   -6   20   10 o   53.625   2.0178   54.111   2.2396   53.139   3.3571 0.9720573 4.035587 
1 1 1   -6   20   11 o   43.915   2.1661   43.319   2.7387   44.511   3.3567 -1.192131 4.332250 
1 1 1   -6   20   12 o   40.446   2.9708   39.173   2.9392   41.720   5.1638 -2.546402 5.941674 
1 1 1   -6   20   13 f   25.073   4.1077   25.122   4.0009   25.024   7.1754 0.9831047E-01 8.215451 
1 1 1   -6   20   14 o   90.485   4.5548   90.485   4.5548  ?   ?       ?      ? 
1 1 1   -6   20   15 o   73.298   2.9684   73.298   2.9684  ?   ?       ?      ? 
1 1 1   -6   20   16 o   23.271   4.2407   23.271   4.2407  ?   ?       ?      ? 
1 1 1   -6   20   17 o   20.827   4.5315   20.827   4.5315  ?   ?       ?      ? 
1 1 1   -6   20   18 o   38.436   2.6652   38.436   2.6652  ?   ?       ?      ? 
1 1 1   -6   20   19 f   28.899   3.6414   28.899   3.6414  ?   ?       ?      ? 
1 1 1   -6   20   20 o   46.051   3.0444   46.051   3.0444  ?   ?       ?      ? 
1 1 1   -6   20   21 o   20.168   5.6228   20.168   5.6228  ?   ?       ?      ? 
1 1 1   -6   20   22 o   34.237   3.6307   34.237   3.6307  ?   ?       ?      ? 
1 1 1   -6   20   23 o   27.601   3.4146   27.601   3.4146  ?   ?       ?      ? 
1 1 1   -6   20   24 o   28.039   3.4870   28.039   3.4870  ?   ?       ?      ? 
1 1 1   -6   20   25 o   33.746   2.5664   26.853   3.7793   40.639   3.4730 -13.78653 5.132733 
1 1 1   -6   20   26 o   13.501   3.8270   15.140   5.7434   11.863   5.0593 3.277329 7.653949 
1 1 1   -6   21    1 o   43.631   2.7384   43.798   4.3969   43.463   3.2655 0.3349152 5.476892 
1 1 1   -6   21    2 o   56.566   3.0880   56.999   3.9783   56.133   4.7241 0.8657608 6.176035 
1 1 1   -6   21    3 o   26.762   2.7149   26.878   3.7650   26.646   3.9124 0.2319317 5.429712 
1 1 1   -6   21    4 o   19.025   4.3733   17.844   4.9909   20.205   7.1828 -2.361637 8.746499 
1 1 1   -6   21    5 o   15.040   4.1368   9.5990   4.2298   20.481   7.1106 -10.88209 8.273573 
1 1 1   -6   21    6 o   14.480   3.6730   15.157   5.1290   13.802   5.2590 1.355072 7.346034 
1 1 1   -6   21    7 o   45.462   1.9386   45.127   2.3503   45.798   3.0837 -0.6706924 3.877230 
1 1 1   -6   21    8 o   33.606   3.3244   34.029   3.0112   33.184   5.9278 0.8454628 6.648744 
1 1 1   -6   21    9 o   51.452   2.6805   48.752   2.8589   54.153   4.5351 -5.400749 5.361009 
1 1 1   -6   21   10 o   14.266   4.0558   12.324   4.5149   16.207   6.7388 -3.883268 8.111503 
1 1 1   -6   21   11 o   18.505   4.3556   16.855   4.9906   20.156   7.1401 -3.301016 8.711296 
1 1 1   -6   21   12 o   60.203   2.9769   62.773   2.3915   57.632   5.4523 5.141106 5.953752 
1 1 1   -6   21   13 o   42.249   3.3287   43.195   2.9080   41.304   5.9886 1.891468 6.657309 
1 1 1   -6   21   14 o   38.192   2.4517   38.192   2.4517  ?   ?       ?      ? 
1 1 1   -6   21   15 o   16.668   5.5077   16.668   5.5077  ?   ?       ?      ? 
1 1 1   -6   21   16 o   53.584   2.8481   53.584   2.8481  ?   ?       ?      ? 
1 1 1   -6   21   17 o   26.631   3.6946   26.631   3.6946  ?   ?       ?      ? 
1 1 1   -6   21   18 o   30.491   3.4634   30.491   3.4634  ?   ?       ?      ? 
1 1 1   -6   21   19 o   49.352   2.9554   49.352   2.9554  ?   ?       ?      ? 
1 1 1   -6   21   20 o   11.679   4.6370   11.679   4.6370  ?   ?       ?      ? 
1 1 1   -6   21   21 f   36.417   3.1736   36.417   3.1736  ?   ?       ?      ? 
1 1 1   -6   21   22 o   16.589   5.6806   16.589   5.6806  ?   ?       ?      ? 
1 1 1   -6   21   23 f   15.964   5.5860   15.964   5.5860  ?   ?       ?      ? 
1 1 1   -6   21   24 o   11.255   4.9962   11.255   4.9962  ?   ?       ?      ? 
1 1 1   -6   21   25 o   16.500   5.8278   16.500   5.8278  ?   ?       ?      ? 
1 1 1   -6   22    1 o   15.520   4.8738   17.494   7.5583   13.545   6.1552 3.949266 9.747560 
1 1 1   -6   22    2 o   31.477   5.0950   27.478   8.4850   35.476   5.6426 -7.997566 10.18994 
1 1 1   -6   22    3 o   22.771   4.0411   23.580   3.4924   21.961   7.2888 1.619349 8.082282 
1 1 1   -6   22    4 o   16.295   4.3411   12.227   4.8854   20.363   7.1774 -8.136276 8.682280 
1 1 1   -6   22    5 o   40.369   2.2067   40.806   2.6712   39.932   3.5133 0.8742714 4.413453 
1 1 1   -6   22    6 o   35.952   3.1615   36.222   3.0192   35.683   5.5557 0.5391617 6.323075 
1 1 1   -6   22    7 o   46.250   2.9461   49.294   2.8957   43.205   5.1316 6.088535 5.892204 
1 1 1   -6   22    8 o   43.649   2.1523   44.648   2.4713   42.651   3.5244 1.996674 4.304509 
1 1 1   -6   22    9 o   26.027   3.9110   28.714   3.3143   23.340   7.0852 5.373983 7.822059 
1 1 1   -6   22   10 o   52.893   2.8119   51.570   2.4158   54.216   5.0785 -2.645702 5.623775 
1 1 1   -6   22   11 o   80.123   3.3843   81.914   3.0358   78.332   6.0495 3.582695 6.768552 
1 1 1   -6   22   12 o   28.441   3.8233   27.926   3.2011   28.956   6.9444 -1.029665 7.646622 
1 1 1   -6   22   13 o   18.841   4.5371   16.030   5.3148   21.652   7.3549 -5.622057 9.074222 
1 1 1   -6   22   14 o   14.851   5.4661   14.851   5.4661  ?   ?       ?      ? 
1 1 1   -6   22   15 o   18.099   5.4488   18.099   5.4488  ?   ?       ?      ? 
1 1 1   -6   22   16 o   25.851   4.0382   25.851   4.0382  ?   ?       ?      ? 
1 1 1   -6   22   17 o   13.006   5.1006   13.006   5.1006  ?   ?       ?      ? 
1 1 1   -6   22   18 o   9.7111   4.2222   9.7111   4.2222  ?   ?       ?      ? 
1 1 1   -6   22   19 o   29.195   3.7501   29.195   3.7501  ?   ?       ?      ? 
1 1 1   -6   22   20 o   17.296   5.3652   17.296   5.3652  ?   ?       ?      ? 
1 1 1   -6   22   21 o   17.670   5.4501   17.670   5.4501  ?   ?       ?      ? 
1 1 1   -6   22   22 o   16.115   5.6448   16.115   5.6448  ?   ?       ?      ? 
1 1 1   -6   22   23 o   20.525   6.5608   20.525   6.5608  ?   ?       ?      ? 
1 1 1   -6   22   24 o   12.892   5.3839   12.892   5.3839  ?   ?       ?      ? 
1 1 1   -6   23    1 o   19.868   5.0376   18.975   6.9704   20.761   7.2749 -1.785595 10.07525 
1 1 1   -6   23    2 o   19.437   3.4942   22.980   4.4490   15.893   5.3892 7.086650 6.988376 
1 1 1   -6   23    3 o   18.692   4.8435   16.346   6.3202   21.038   7.3413 -4.691818 9.687023 
1 1 1   -6   23    4 o   46.122   2.0706   46.689   2.4917   45.555   3.3078 1.133865 4.141230 
1 1 1   -6   23    5 o   22.291   4.2366   24.032   4.3613   20.550   7.2645 3.481472 8.473110 
1 1 1   -6   23    6 o   32.074   2.4445   34.645   2.9820   29.503   3.8742 5.141926 4.888983 
1 1 1   -6   23    7 o   16.616   4.3007   15.629   5.0345   17.602   6.9740 -1.973121 8.601351 
1 1 1   -6   23    8 o   15.401   4.1891   9.6471   4.2528   21.156   7.2186 -11.50867 8.378166 
1 1 1   -6   23    9 o   12.397   3.5741   14.121   5.3353   10.672   4.7574 3.448468 7.148292 
1 1 1   -6   23   10 o   32.665   3.6707   33.586   2.9794   31.744   6.7095 1.841988 7.341312 
1 1 1   -6   23   11 f   14.644   4.2639   12.093   4.8609   17.196   7.0068 -5.103739 8.527815 
1 1 1   -6   23   12 o   24.710   4.1178   27.639   3.2178   21.782   7.5809 5.857222 8.235515 
1 1 1   -6   23   13 o   42.101   2.2603   42.389   3.1510   41.812   3.2414 0.5770340 4.520538 
1 1 1   -6   23   14 o   20.043   5.4295   20.043   5.4295  ?   ?       ?      ? 
1 1 1   -6   23   15 o   14.486   4.9298   14.486   4.9298  ?   ?       ?      ? 
1 1 1   -6   23   16 o   15.457   5.1803   15.457   5.1803  ?   ?       ?      ? 
1 1 1   -6   23   17 o   13.470   5.3627   13.470   5.3627  ?   ?       ?      ? 
1 1 1   -6   23   18 o   33.172   3.1485   33.172   3.1485  ?   ?       ?      ? 
1 1 1   -6   23   19 o   42.593   2.7846   42.593   2.7846  ?   ?       ?      ? 
1 1 1   -6   23   20 o   17.259   5.0035   17.259   5.0035  ?   ?       ?      ? 
1 1 1   -6   23   21 o   16.220   5.5604   16.220   5.5604  ?   ?       ?      ? 
1 1 1   -6   23   22 o   15.014   5.6957   15.014   5.6957  ?   ?       ?      ? 
1 1 1   -6   24    1 o   15.412   4.9106   16.655   7.4496   14.168   6.3999 2.486715 9.821173 
1 1 1   -6   24    2 o   30.682   4.0317   34.569   2.9847   26.795   7.4906 7.774288 8.063346 
1 1 1   -6   24    3 o   16.057   4.4400   11.322   4.8686   20.792   7.4263 -9.470392 8.879945 
1 1 1   -6   24    4 f   42.891   3.2104   43.990   3.1180   41.792   5.6128 2.197727 6.420712 
1 1 1   -6   24    5 o   26.425   2.9367   24.892   4.1046   27.957   4.2010 -3.064909 5.873348 
1 1 1   -6   24    6 f   13.418   4.0490   12.442   4.9766   14.393   6.3883 -1.951063 8.098010 
1 1 1   -6   24    7 o   17.949   3.4741   22.825   4.5983   13.073   5.2090 9.752803 6.948206 
1 1 1   -6   24    8 o   37.318   3.5269   40.653   2.7557   33.982   6.4933 6.670406 7.053900 
1 1 1   -6   24    9 o   38.170   3.2347   38.177   3.3552   38.162   5.5313 0.1504517E-01 6.469335 
1 1 1   -6   24   10 o   15.787   3.6543   16.615   4.9644   14.958   5.3637 1.657208 7.308517 
1 1 1   -6   24   11 o   18.248   4.4075   18.365   5.1361   18.130   7.1641 0.2350903 8.814946 
1 1 1   -6   24   12 o   25.608   4.3031   26.771   4.2257   24.446   7.4973 2.325262 8.606156 
1 1 1   -6   24   13 o   36.743   2.3814   39.609   3.0253   33.878   3.6786 5.731174 4.762885 
1 1 1   -6   24   14 o   19.757   5.4895   19.757   5.4895  ?   ?       ?      ? 
1 1 1   -6   24   15 o   21.387   5.2012   21.387   5.2012  ?   ?       ?      ? 
1 1 1   -6   24   16 o   22.167   4.3207   22.167   4.3207  ?   ?       ?      ? 
1 1 1   -6   24   17 o   37.328   3.0956   37.328   3.0956  ?   ?       ?      ? 
1 1 1   -6   24   18 o   47.459   2.9023   47.459   2.9023  ?   ?       ?      ? 
1 1 1   -6   24   19 o   18.489   4.9815   18.489   4.9815  ?   ?       ?      ? 
1 1 1   -6   24   20 o   15.411   5.5382   15.411   5.5382  ?   ?       ?      ? 
1 1 1   -6   25    1 o   13.689   4.0599   13.226   4.9677   14.153   6.4228 -0.9277182 8.119725 
1 1 1   -6   25    2 o   19.030   4.6506   17.009   5.4722   21.052   7.5212 -4.043169 9.301233 
1 1 1   -6   25    3 o   16.865   3.8393   17.206   5.2492   16.524   5.6042 0.6819191 7.678579 
1 1 1   -6   25    4 o   13.612   4.2130   10.380   4.7014   16.843   6.9924 -6.462586 8.425931 
1 1 1   -6   25    5 o   14.330   4.1946   8.5982   4.0546   20.062   7.3442 -11.46375 8.389157 
1 1 1   -6   25    6 o   24.917   3.2707   27.391   4.2086   22.442   5.0077 4.948624 6.541345 
1 1 1   -6   25    7 o   19.565   4.5088   16.754   5.1437   22.375   7.4068 -5.621157 9.017648 
1 1 1   -6   25    8 o   19.054   3.9184   20.575   5.1064   17.532   5.9448 3.043312 7.836793 
1 1 1   -6   25    9 o   14.114   4.2117   12.744   5.0772   15.484   6.7214 -2.740271 8.423466 
1 1 1   -6   25   10 o   18.029   4.5170   14.873   5.0869   21.186   7.4656 -6.313119 9.033905 
1 1 1   -6   25   11 o   12.451   3.5944   10.828   4.7308   14.075   5.4129 -3.247720 7.188854 
1 1 1   -6   25   12 o   12.328   3.9168   11.823   4.9950   12.834   6.0345 -1.010503 7.833618 
1 1 1   -6   25   13 o   13.466   4.1820   10.852   4.7196   16.080   6.9053 -5.227694 8.364079 
1 1 1   -6   25   14 o   16.538   5.5191   16.538   5.5191  ?   ?       ?      ? 
1 1 1   -6   25   15 o   17.730   5.7280   17.730   5.7280  ?   ?       ?      ? 
1 1 1   -6   25   16 o   13.007   5.0651   13.007   5.0651  ?   ?       ?      ? 
1 1 1   -6   25   17 o   26.733   3.5183   26.733   3.5183  ?   ?       ?      ? 
1 1 1   -6   26    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -6   26    4 o   11.813   3.5308   11.686   4.8926   11.941   5.0922 -0.2550554 7.061691 
1 1 1   -6   26    5 o   10.545   3.5790   9.3511   4.3819   11.739   5.6599 -2.387667 7.157938 
1 1 1   -6   26    6 o   12.793   3.9978   11.825   4.9560   13.762   6.2742 -1.937374 7.995507 
1 1 1   -6   26    7 o   13.396   3.7531   14.191   5.2481   12.601   5.3666 1.589300 7.506236 
1 1 1   -6   26    8 o   18.359   4.6304   17.082   5.6666   19.636   7.3248 -2.554844 9.260802 
1 1 1   -6   26    9 o   17.435   4.0143   18.046   5.5838   16.823   5.7687 1.222441 8.028509 
1 1 1   -6   26   10 o   13.580   4.1156   12.373   4.9448   14.788   6.5805 -2.414846 8.231276 
1 1 1   -6   26   11 o   19.558   3.7028   19.671   4.8783   19.446   5.5717 0.2256031 7.405573 
1 1 1   -6   26   12 o   18.020   4.6832   16.294   5.4363   19.747   7.6274 -3.452873 9.366500 
1 1 1   -6   26   13 o   19.061   4.3838   21.121   5.0668   17.000   7.1553 4.121307 8.767558 
1 1 1   -5  -30    1 o   31.012   2.9529   33.893   3.9851   28.131   4.3585 5.761465 5.905711 
1 1 1   -5  -29    1 o   15.132   4.6413   16.371   6.9731   13.893   6.1272 2.477220 9.282587 
1 1 1   -5  -29    2 o   14.870   4.4722   16.731   7.0543   13.010   5.4991 3.720916 8.944440 
1 1 1   -5  -29    3 o   13.675   3.7754   12.018   5.0030   15.332   5.6556 -3.314024 7.550848 
1 1 1   -5  -29    4 o   13.012   3.8063   13.911   5.5504   12.112   5.2101 1.799203 7.612673 
1 1 1   -5  -28    1 o   32.556   3.7650   34.655   6.7246   30.457   3.3882 4.198225 7.529917 
1 1 1   -5  -28    2 o   28.873   4.2395   26.331   7.5063   31.415   3.9434 -5.084040 8.479093 
1 1 1   -5  -28    3 o   31.352   4.6077   30.219   7.1615   32.486   5.7997 -2.267204 9.215446 
1 1 1   -5  -28    4 o   29.005   4.2607   29.177   7.3664   28.834   4.2839 0.3422718 8.521449 
1 1 1   -5  -28    5 o   13.117   3.8318   13.267   5.4601   12.968   5.3775 0.2990046 7.663606 
1 1 1   -5  -28    6 o   13.644   3.8557   13.537   5.5192   13.751   5.3856 -0.2139511 7.711448 
1 1 1   -5  -28    7 o   21.807   3.8297   22.231   5.4075   21.383   5.4247 0.8482838 7.659466 
1 1 1   -5  -27    1 o   38.110   3.2706   38.322   5.7800   37.898   3.0624 0.4243813 6.541171 
1 1 1   -5  -27    2 o   34.891   2.3608   34.010   3.5876   35.772   3.0698 -1.762135 4.721662 
1 1 1   -5  -27    3 o   25.058   4.2653   25.092   7.5378   25.025   3.9940 0.6739426E-01 8.530545 
1 1 1   -5  -27    4 f   19.445   4.6599   23.101   7.6854   15.789   5.2720 7.312104 9.319818 
1 1 1   -5  -27    5 o   19.014   4.7025   21.112   7.7792   16.916   5.2857 4.196276 9.405008 
1 1 1   -5  -27    6 o   14.437   4.3817   18.158   7.3955   10.715   4.7014 7.443064 8.763326 
1 1 1   -5  -27    7 f   21.850   3.5313   23.949   5.0767   19.752   4.9100 4.197401 7.062629 
1 1 1   -5  -27    8 o   18.127   4.8102   18.596   5.9364   17.659   7.5703 0.9369678 9.620333 
1 1 1   -5  -27    9 o   13.501   4.5270   10.681   4.8412   16.320   7.6509 -5.638844 9.053960 
1 1 1   -5  -26    1 o   54.020   2.9028   54.800   4.9781   53.241   2.9873 1.559322 5.805629 
1 1 1   -5  -26    2 o   18.647   4.9021   20.494   7.3049   16.800   6.5392 3.694006 9.804192 
1 1 1   -5  -26    3 o   14.964   3.6088   18.045   5.2056   11.884   4.9996 6.160631 7.217612 
1 1 1   -5  -26    4 o   54.442   3.3504   53.232   5.9824   55.653   3.0187 -2.421005 6.700856 
1 1 1   -5  -26    5 o   24.613   4.4445   25.577   7.7432   23.649   4.3655 1.928261 8.889000 
1 1 1   -5  -26    6 f   23.100   4.8289   23.983   7.7183   22.218   5.8054 1.765688 9.657886 
1 1 1   -5  -26    7 o   36.491   4.9993   36.708   6.8647   36.274   7.2697 0.4340248 9.998656 
1 1 1   -5  -26    8 o   26.661   4.6587   31.146   4.4448   22.175   8.1889 8.970558 9.317461 
1 1 1   -5  -26    9 o   26.040   5.3411   27.386   5.0737   24.693   9.4003 2.693211 10.68216 
1 1 1   -5  -26   10 o   16.740   4.8199   16.925   5.7603   16.554   7.7294 0.3707657 9.639795 
1 1 1   -5  -26   11 o   18.546   4.8806   19.167   5.3593   17.924   8.1584 1.242954 9.761269 
1 1 1   -5  -25    1 f   23.792   4.1614   24.533   6.7443   23.051   4.8767 1.481812 8.322751 
1 1 1   -5  -25    2 o   44.247   2.8381   43.807   4.8545   44.687   2.9415 -0.8807373 5.676167 
1 1 1   -5  -25    3 o   15.972   4.6321   15.398   6.6568   16.546   6.4430 -1.147836 9.264176 
1 1 1   -5  -25    4 o   27.881   2.9267   22.969   4.6467   32.793   3.5597 -9.824173 5.853447 
1 1 1   -5  -25    5 o   39.119   3.2832   37.166   6.0491   41.073   2.5545 -3.906223 6.566355 
1 1 1   -5  -25    6 o   25.192   4.2375   27.913   7.3517   22.470   4.2163 5.443089 8.474913 
1 1 1   -5  -25    7 o   18.309   4.8310   16.877   7.0606   19.741   6.5957 -2.863558 9.662058 
1 1 1   -5  -25    8 o   36.087   3.1963   37.886   3.4712   34.289   5.3682 3.596867 6.392654 
1 1 1   -5  -25    9 o   18.528   4.3937   21.284   5.4353   15.772   6.9047 5.512618 8.787337 
1 1 1   -5  -25   10 o   32.698   5.1284   35.018   3.5895   30.378   9.6082 4.639606 10.25683 
1 1 1   -5  -25   11 o   18.133   5.0600   17.019   5.5367   19.247   8.4711 -2.227303 10.12002 
1 1 1   -5  -25   12 o   22.070   5.2252   23.387   5.3602   20.753   8.9710 2.634323 10.45034 
1 1 1   -5  -25   13 o   15.447   5.0478   15.395   6.8278   15.499   7.4365 -0.1041327 10.09557 
1 1 1   -5  -24    1 o   27.595   2.4607   30.385   3.7140   24.804   3.2290 5.580948 4.921468 
1 1 1   -5  -24    2 o   48.989   1.9275   48.107   3.0901   49.872   2.3047 -1.764790 3.854903 
1 1 1   -5  -24    3 o   24.318   2.9170   26.794   4.0585   21.841   4.1910 4.952656 5.834043 
1 1 1   -5  -24    4 o   19.803   3.6496   19.278   6.0606   20.328   4.0679 -1.049807 7.299191 
1 1 1   -5  -24    5 o   28.185   2.6918   26.977   4.2154   29.394   3.3485 -2.416908 5.383504 
1 1 1   -5  -24    6 o   17.383   4.9903   14.841   6.5547   19.925   7.5266 -5.084281 9.980688 
1 1 1   -5  -24    7 o   33.444   5.0153   36.001   6.7603   30.887   7.4102 5.113440 10.03059 
1 1 1   -5  -24    8 o   40.380   2.7424   39.236   3.4855   41.525   4.2349 -2.288776 5.484798 
1 1 1   -5  -24    9 o   27.487   3.5853   27.947   3.8515   27.028   6.0485 0.9196186 7.170673 
1 1 1   -5  -24   10 o   21.512   5.1632   21.162   7.5400   21.861   7.0558 -0.6990986 10.32648 
1 1 1   -5  -24   11 o   18.046   5.4929   15.003   6.6672   21.089   8.7312 -6.085690 10.98570 
1 1 1   -5  -24   12 o   21.380   5.9746   20.550   7.7209   22.211   9.1198 -1.660612 11.94920 
1 1 1   -5  -24   13 o   23.295   5.5098   22.112   5.2261   24.478   9.7015 -2.366621 11.01957 
1 1 1   -5  -24   14 o   20.525   5.0982   21.043   5.2060   20.006   8.7671 1.037474 10.19632 
1 1 1   -5  -23    1 o   42.913   1.9794   40.890   3.2964   44.936   2.1921 -4.046738 3.958733 
1 1 1   -5  -23    2 o   52.277   1.8765   53.810   2.9744   50.745   2.2887 3.065262 3.753027 
1 1 1   -5  -23    3 o   31.762   2.2477   32.349   3.7044   31.175   2.5469 1.174217 4.495464 
1 1 1   -5  -23    4 o   26.738   2.9863   26.879   5.0258   26.597   3.2268 0.2812519 5.972511 
1 1 1   -5  -23    5 o   31.476   3.0232   32.482   3.5082   30.469   4.9245 2.012785 6.046323 
1 1 1   -5  -23    6 f   12.881   3.9357   12.146   5.3177   13.617   5.8035 -1.470387 7.871362 
1 1 1   -5  -23    7 o   49.884   2.8623   51.131   3.5765   48.637   4.4699 2.494015 5.724647 
1 1 1   -5  -23    8 f   26.304   4.0062   29.216   3.7762   23.392   7.0668 5.823757 8.012489 
1 1 1   -5  -23    9 o   35.734   2.7674   32.990   3.5114   38.478   4.2784 -5.487980 5.534899 
1 1 1   -5  -23   10 o   60.131   3.7301   58.945   5.8843   61.318   4.5860 -2.372295 7.460270 
1 1 1   -5  -23   11 o   19.900   5.6674   18.477   7.2957   21.323   8.6748 -2.846458 11.33483 
1 1 1   -5  -23   12 o   29.217   6.0684   28.715   7.3428   29.719   9.6636 -1.003550 12.13683 
1 1 1   -5  -23   13 o   24.726   6.2016   23.386   7.7220   26.067   9.7061 -2.680740 12.40311 
1 1 1   -5  -23   14 o   16.495   5.3399   12.934   6.0994   20.056   8.7667 -7.121390 10.67977 
1 1 1   -5  -23   15 o   18.959   5.6104   19.693   7.5280   18.224   8.3206 1.469276 11.22070 
1 1 1   -5  -23   16 o   14.420   4.4918   14.070   5.3565   14.770   7.2120 -0.7004805 8.983596 
1 1 1   -5  -22    1 o   93.793   2.6127   92.891   4.2940   94.694   2.9776 -1.802383 5.225350 
1 1 1   -5  -22    2 o   88.286   2.4099   86.605   3.8705   89.967   2.8721 -3.362091 4.819755 
1 1 1   -5  -22    3 o   87.048   2.2643   86.036   3.7960   88.060   2.4695 -2.023773 4.528548 
1 1 1   -5  -22    4 o  112.375   3.1582  112.519   5.2457  112.231   3.5184 0.2878876 6.316370 
1 1 1   -5  -22    5 o   15.738   4.2346   17.714   5.9662   13.762   6.0108 3.952063 8.469126 
1 1 1   -5  -22    6 o   25.638   4.1599   26.474   5.1809   24.801   6.5097 1.672756 8.319707 
1 1 1   -5  -22    7 o   22.492   4.0267   21.825   5.6518   23.160   5.7373 -1.335554 8.053476 
1 1 1   -5  -22    8 o   14.801   4.1357   12.006   4.7532   17.596   6.7694 -5.590069 8.271488 
1 1 1   -5  -22    9 o   19.276   4.5749   19.234   5.9117   19.319   6.9837 -0.8485031E-01 9.149888 
1 1 1   -5  -22   10 o   14.049   4.1258   12.604   5.4161   15.493   6.2255 -2.889040 8.251685 
1 1 1   -5  -22   11 o   53.684   2.9084   54.479   3.6734   52.889   4.5101 1.590557 5.816757 
1 1 1   -5  -22   12 o   20.551   4.6824   15.204   5.8965   25.899   7.2754 -10.69558 9.364806 
1 1 1   -5  -22   13 o   24.156   5.7871   26.716   7.3811   21.596   8.9152 5.120043 11.57417 
1 1 1   -5  -22   14 o   16.037   4.8729   15.680   6.7415   16.394   7.0381 -0.7147799 9.745898 
1 1 1   -5  -22   15 o   29.592   5.1769   30.851   6.7263   28.334   7.8713 2.516438 10.35374 
1 1 1   -5  -22   16 o   12.781   4.2440   12.830   5.9909   12.732   6.0130 0.9767818E-01 8.488043 
1 1 1   -5  -22   17 o   14.582   4.5008   16.522   6.9323   12.642   5.7420 3.880908 9.001505 
1 1 1   -5  -21    1 o   54.107   1.8865   54.949   3.1468   53.266   2.0817 1.682945 3.772987 
1 1 1   -5  -21    2 o   52.144   1.8514   56.016   2.9214   48.272   2.2751 7.743458 3.702793 
1 1 1   -5  -21    3 o   21.590   3.1074   19.252   5.3848   23.928   3.1027 -4.676594 6.214704 
1 1 1   -5  -21    4 f  100.277   2.9149   99.479   4.1785  101.076   4.0654 -1.597176 5.829847 
1 1 1   -5  -21    5 o   73.384   2.7515   74.375   3.7879   72.393   3.9920 1.982010 5.503091 
1 1 1   -5  -21    6 o   36.381   2.8356   39.116   2.7581   33.646   4.9554 5.469673 5.671202 
1 1 1   -5  -21    7 o   45.918   2.5579   44.604   3.6142   47.232   3.6206 -2.627953 5.115810 
1 1 1   -5  -21    8 o   43.832   2.6638   40.890   3.0327   46.773   4.3801 -5.882847 5.327508 
1 1 1   -5  -21    9 o   15.791   4.2255   17.858   5.8828   13.724   6.0674 4.133646 8.451087 
1 1 1   -5  -21   10 f   13.572   3.8521   16.663   5.9017   10.480   4.9522 6.183049 7.704142 
1 1 1   -5  -21   11 o   17.155   4.5249   17.447   5.9881   16.863   6.7855 0.5841217 9.049883 
1 1 1   -5  -21   12 o   17.876   4.4957   15.980   5.2799   19.772   7.2780 -3.792626 8.991479 
1 1 1   -5  -21   13 o   38.088   3.0691   38.645   3.5385   37.531   5.0157 1.113686 6.138238 
1 1 1   -5  -21   14 o   15.616   4.2919   12.793   5.1709   18.440   6.8516 -5.646916 8.583857 
1 1 1   -5  -21   15 o   19.320   5.1910   16.615   5.2638   22.024   8.9486 -5.408932 10.38192 
1 1 1   -5  -21   16 o   20.558   5.5195   22.899   7.3708   18.217   8.2178 4.681843 11.03904 
1 1 1   -5  -21   17 o   19.607   5.6532   17.522   7.0638   21.691   8.8281 -4.169762 11.30634 
1 1 1   -5  -21   18 f   19.117   5.1249   19.058   7.4210   19.175   7.0702 -0.1170673 10.24986 
1 1 1   -5  -20    1 o   63.297   1.8441   62.611   2.9760   63.984   2.1786 -1.373249 3.688170 
1 1 1   -5  -20    2 o   40.720   1.8043   41.621   2.8647   39.819   2.1945 1.801777 3.608626 
1 1 1   -5  -20    3 o   54.602   1.9226   56.115   3.1898   53.088   2.1474 3.027615 3.845285 
1 1 1   -5  -20    4 o   66.646   2.6116   66.974   3.3117   66.319   4.0392 0.6546478 5.223298 
1 1 1   -5  -20    5 o   54.407   2.5214   52.785   3.0004   56.029   4.0530 -3.244263 5.042720 
1 1 1   -5  -20    6 o   47.479   2.1781   47.561   2.7569   47.396   3.3728 0.1649895 4.356183 
1 1 1   -5  -20    7 o   37.778   3.0890   37.902   3.7761   37.655   4.8896 0.2470360 6.177934 
1 1 1   -5  -20    8 o   19.016   4.4858   16.214   5.8553   21.818   6.7974 -5.603735 8.971600 
1 1 1   -5  -20    9 o   71.369   3.1612   70.385   3.8035   72.354   5.0503 -1.969406 6.322350 
1 1 1   -5  -20   10 f   55.892   2.5342   55.525   2.8934   56.258   4.1614 -0.7327156 5.068395 
1 1 1   -5  -20   11 o   42.372   3.0550   39.804   4.0971   44.939   4.5327 -5.134895 6.109961 
1 1 1   -5  -20   12 o   42.565   2.9081   43.731   3.7122   41.398   4.4775 2.333389 5.816224 
1 1 1   -5  -20   13 o   19.149   4.5919   19.831   6.0833   18.468   6.8800 1.362631 9.183719 
1 1 1   -5  -20   14 o   17.636   4.1087   23.072   5.9225   12.200   5.6964 10.87246 8.217352 
1 1 1   -5  -20   15 o   14.330   4.3355   12.644   5.5528   16.016   6.6598 -3.371589 8.671047 
1 1 1   -5  -20   16 o   16.238   4.3802   17.028   6.1961   15.447   6.1930 1.580848 8.760386 
1 1 1   -5  -20   17 o   23.880   4.7678   30.476   6.7897   17.285   6.6953 13.19115 9.535563 
1 1 1   -5  -20   18 o   15.594   4.1607   17.082   5.6624   14.106   6.0977 2.976036 8.321317 
1 1 1   -5  -20   19 o   17.373   4.9069   20.497   7.4762   14.250   6.3574 6.247030 9.813775 
1 1 1   -5  -20   20 f   14.847   4.6062   16.699   7.0459   12.995   5.9348 3.704529 9.212350 
1 1 1   -5  -19    1 o   55.935   1.7948   58.704   2.9310   53.165   2.0725 5.538410 3.589695 
1 1 1   -5  -19    2 o   73.143   2.0193   76.865   3.2020   69.421   2.4611 7.443535 4.038580 
1 1 1   -5  -19    3 o   93.837   2.4586   97.395   3.9116   90.280   2.9797 7.114395 4.917243 
1 1 1   -5  -19    4 o   83.777   2.5498   85.363   3.6391   82.191   3.5727 3.171646 5.099667 
1 1 1   -5  -19    5 o   64.086   2.4291   65.087   3.3709   63.084   3.4985 2.002747 4.858263 
1 1 1   -5  -19    6 o   33.439   2.3965   34.436   2.9107   32.443   3.8080 1.993404 4.793051 
1 1 1   -5  -19    7 o   34.502   3.2419   31.256   4.3104   37.747   4.8436 -6.491669 6.483895 
1 1 1   -5  -19    8 o   72.617   3.0500   71.662   4.2640   73.571   4.3621 -1.908920 6.099963 
1 1 1   -5  -19    9 o  109.622   4.0912  109.589   6.4370  109.655   5.0514 -0.6617737E-01 8.182411 
1 1 1   -5  -19   10 f   46.311   2.8462   44.902   3.7646   47.720   4.2699 -2.817669 5.692461 
1 1 1   -5  -19   11 o   41.087   2.7217   39.347   3.9015   42.827   3.7959 -3.479744 5.443413 
1 1 1   -5  -19   12 o   21.744   4.4194   23.002   5.6313   20.486   6.8128 2.516905 8.838868 
1 1 1   -5  -19   13 o   27.432   3.3090   27.101   3.7141   27.763   5.4777 -0.6618881 6.618084 
1 1 1   -5  -19   14 o   21.104   3.9180   23.442   4.2743   18.765   6.5677 4.677771 7.836054 
1 1 1   -5  -19   15 o   25.738   4.5128   26.137   5.7461   25.339   6.9600 0.7973785 9.025517 
1 1 1   -5  -19   16 o   20.542   4.1179   18.544   5.1074   22.540   6.4608 -3.996368 8.235753 
1 1 1   -5  -19   17 o   64.316   3.2753   66.317   3.3854   62.314   5.6079 4.002922 6.550525 
1 1 1   -5  -19   18 o   20.639   4.5837   21.341   6.1214   19.937   6.8241 1.403885 9.167303 
1 1 1   -5  -19   19 o   16.956   4.8926   18.413   7.3098   15.499   6.5053 2.914499 9.785261 
1 1 1   -5  -19   20 o   19.369   4.5231   19.358   5.5853   19.380   7.1161 -0.2197456E-01 9.046230 
1 1 1   -5  -19   21 o   15.147   4.6097   13.858   6.4043   16.435   6.6320 -2.577193 9.219461 
1 1 1   -5  -18    1 o   66.660   2.0011   67.165   3.3723   66.155   2.1554 1.010315 4.002259 
1 1 1   -5  -18    2 o   13.946   2.7678   14.546   4.2632   13.345   3.5310 1.201444 5.535602 
1 1 1   -5  -18    3 o  110.111   3.0384  110.642   4.1023  109.580   4.4831 1.061577 6.076715 
1 1 1   -5  -18    4 o  123.749   3.4397  123.086   4.4814  124.412   5.2195 -1.326324 6.879432 
1 1 1   -5  -18    5 o   56.022   2.0820   54.513   2.6994   57.532   3.1705 -3.019009 4.163955 
1 1 1   -5  -18    6 o   79.156   2.9707   79.544   3.0628   78.768   5.0912 0.7759628 5.941468 
1 1 1   -5  -18    7 o   70.860   3.2549   71.513   4.4114   70.206   4.7871 1.306480 6.509740 
1 1 1   -5  -18    8 o   85.764   3.1435   85.232   4.2150   86.296   4.6648 -1.064247 6.287056 
1 1 1   -5  -18    9 o   82.445   2.5576   85.561   3.4060   79.329   3.8164 6.232826 5.115215 
1 1 1   -5  -18   10 o  118.280   4.8404  119.061   6.2764  117.499   7.3704 1.562302 9.680700 
1 1 1   -5  -18   11 o   13.715   3.9366   9.0009   4.0019   18.430   6.7803 -9.428846 7.873171 
1 1 1   -5  -18   12 o   41.910   2.7598   41.776   3.6755   42.043   4.1178 -0.2672958 5.519533 
1 1 1   -5  -18   13 o   51.746   2.8006   51.402   3.6947   52.090   4.2099 -0.6878242 5.601234 
1 1 1   -5  -18   14 o   73.655   3.1128   73.057   4.6024   74.253   4.1923 -1.195435 6.225532 
1 1 1   -5  -18   15 o   32.715   3.7457   34.903   4.4337   30.526   6.0384 4.376663 7.491362 
1 1 1   -5  -18   16 o   45.680   2.8985   43.911   3.8016   47.448   4.3763 -3.536156 5.796930 
1 1 1   -5  -18   17 o   40.456   3.1666   37.621   3.9440   43.291   4.9552 -5.669991 6.333190 
1 1 1   -5  -18   18 o   18.062   4.6025   15.489   5.9337   20.635   7.0374 -5.146257 9.205093 
1 1 1   -5  -18   19 o   16.604   4.1054   20.607   6.0646   12.600   5.5350 8.007853 8.210700 
1 1 1   -5  -18   20 o   18.274   4.3375   18.831   5.4960   17.718   6.7118 1.113522 8.674902 
1 1 1   -5  -18   21 o   16.428   4.8204   15.513   6.8430   17.343   6.7911 -1.830041 9.640861 
1 1 1   -5  -18   22 o   17.196   4.4908   15.312   5.5114   19.080   7.0918 -3.768583 8.981590 
1 1 1   -5  -17    1 o   72.797   2.0895   74.301   3.3919   71.292   2.4413 3.008942 4.179062 
1 1 1   -5  -17    2 o   71.043   2.0299   70.426   3.3887   71.660   2.2358 -1.234047 4.059819 
1 1 1   -5  -17    3 o  114.689   3.5634  115.600   5.1247  113.778   4.9526 1.821846 7.126722 
1 1 1   -5  -17    4 o   57.607   2.1197   57.212   3.1102   58.001   2.8808 -0.7895813 4.239377 
1 1 1   -5  -17    5 o   83.879   2.5163   84.350   3.2009   83.408   3.8835 0.9425659 5.032622 
1 1 1   -5  -17    6 o  112.397   3.3453  113.500   4.0405  111.294   5.3328 2.206528 6.690653 
1 1 1   -5  -17    7 o  100.693   3.6153  100.175   3.7272  101.211   6.1961 -1.036331 7.230690 
1 1 1   -5  -17    8 o   50.720   2.8371   47.064   3.8481   54.375   4.1699 -7.311489 5.674167 
1 1 1   -5  -17    9 o  108.017   3.9798  107.716   5.4710  108.318   5.7814 -0.6022720 7.959691 
1 1 1   -5  -17   10 o   41.742   2.5384   42.104   2.6764   41.380   4.3140 0.7240372 5.076789 
1 1 1   -5  -17   11 o   12.598   3.7300   12.046   5.3504   13.150   5.1984 -1.104244 7.459939 
1 1 1   -5  -17   12 o   85.707   3.1824   84.052   3.8065   87.362   5.1011 -3.310150 6.364850 
1 1 1   -5  -17   13 o   69.386   3.2393   72.677   4.4131   66.096   4.7432 6.581261 6.478683 
1 1 1   -5  -17   14 o   27.709   3.8962   30.345   4.2565   25.073   6.5271 5.271475 7.792324 
1 1 1   -5  -17   15 o   48.321   2.6661   48.600   3.3801   48.042   4.1239 0.5573273 5.332142 
1 1 1   -5  -17   16 o   14.936   4.1627   11.242   5.0681   18.631   6.6052 -7.388346 8.325480 
1 1 1   -5  -17   17 o   20.480   4.2736   19.567   5.8601   21.393   6.2221 -1.826035 8.547244 
1 1 1   -5  -17   18 o   46.564   2.9756   45.511   3.7880   47.617   4.5899 -2.105541 5.951180 
1 1 1   -5  -17   19 o   60.522   3.8368   64.265   4.5279   56.779   6.1953 7.485558 7.673553 
1 1 1   -5  -17   20 o   27.565   4.0438   27.711   5.2460   27.420   6.1553 0.2905025 8.087596 
1 1 1   -5  -17   21 o   22.068   4.5252   24.616   5.8592   19.520   6.8977 5.096327 9.050355 
1 1 1   -5  -17   22 o   13.024   4.0857   11.230   4.8906   14.819   6.5462 -3.589362 8.171341 
1 1 1   -5  -17   23 o   20.484   5.4385   21.505   7.9327   19.462   7.4419 2.043320 10.87698 
1 1 1   -5  -16    1 o  185.419   4.3610  183.088   7.2422  187.749   4.8604 -4.660583 8.721959 
1 1 1   -5  -16    2 o  114.569   3.1329  117.165   5.2941  111.974   3.3516 5.190720 6.265798 
1 1 1   -5  -16    3 f   43.069   2.1007   42.318   3.0775   43.820   2.8602 -1.501709 4.201397 
1 1 1   -5  -16    4 o   57.465   2.1727   57.604   2.9104   57.326   3.2269 0.2776718 4.345439 
1 1 1   -5  -16    5 o   71.063   2.4753   69.545   3.7892   72.581   3.1860 -3.036324 4.950590 
1 1 1   -5  -16    6 o  183.171   5.4265  180.923   6.6656  185.419   8.5649 -4.496445 10.85298 
1 1 1   -5  -16    7 o   30.218   3.3249   31.577   3.4677   28.859   5.6742 2.717554 6.649858 
1 1 1   -5  -16    8 f   84.474   2.3693   82.983   3.2616   85.964   3.4374 -2.980896 4.738513 
1 1 1   -5  -16    9 o   79.642   3.3031   80.124   5.1775   79.159   4.1032 0.9647293 6.606278 
1 1 1   -5  -16   10 o   30.887   3.1265   30.301   4.4883   31.474   4.3537 -1.172609 6.252917 
1 1 1   -5  -16   11 o   79.444   3.6144   80.557   4.8454   78.331   5.3644 2.225449 7.228776 
1 1 1   -5  -16   12 o   38.686   2.9095   39.659   3.8564   37.714   4.3578 1.945377 5.819090 
1 1 1   -5  -16   13 o   28.462   2.6922   28.964   3.1077   27.961   4.3969 1.002836 5.384303 
1 1 1   -5  -16   14 o   39.941   2.8282   35.478   3.8647   44.405   4.1304 -8.926659 5.656490 
1 1 1   -5  -16   15 o   33.608   2.8555   33.076   3.9445   34.140   4.1301 -1.064209 5.711061 
1 1 1   -5  -16   16 o  120.383   4.7697  121.889   6.1056  118.878   7.3296 3.011192 9.539498 
1 1 1   -5  -16   17 o   46.121   2.5961   44.225   3.5196   48.018   3.8173 -3.793262 5.192223 
1 1 1   -5  -16   18 o   21.486   4.0348   24.593   5.3692   18.379   6.0241 6.213697 8.069574 
1 1 1   -5  -16   19 o   24.328   4.0860   27.980   5.0042   20.675   6.4607 7.305782 8.172083 
1 1 1   -5  -16   20 o   17.803   4.1796   21.799   5.8776   13.807   5.9439 7.991338 8.359179 
1 1 1   -5  -16   21 o   30.641   3.9363   32.605   4.4570   28.677   6.4895 3.927607 7.872666 
1 1 1   -5  -16   22 o   15.511   3.9923   18.783   5.6194   12.239   5.6725 6.544067 7.984670 
1 1 1   -5  -16   23 o   21.147   4.5816   25.420   5.8349   16.875   7.0652 8.544798 9.163152 
1 1 1   -5  -16   24 o   23.117   5.2591   24.951   7.1236   21.284   7.7386 3.666822 10.51819 
1 1 1   -5  -15    1 o  179.107   5.0038  178.965   8.4858  179.249   5.3048 -0.2839966 10.00751 
1 1 1   -5  -15    2 o  158.808   3.6898  155.153   6.0085  162.463   4.2843 -7.309998 7.379541 
1 1 1   -5  -15    3 o  137.738   4.5719  144.669   6.5655  130.807   6.3643 13.86232 9.143865 
1 1 1   -5  -15    4 o   47.628   2.0768   48.555   2.8545   46.701   3.0172 1.853958 4.153518 
1 1 1   -5  -15    5 o  122.110   4.0346  120.746   5.8669  123.475   5.5400 -2.729286 8.069182 
1 1 1   -5  -15    6 o   77.024   2.7251   77.968   3.8008   76.080   3.9062 1.888000 5.450159 
1 1 1   -5  -15    7 o  134.480   3.9491  138.332   5.7046  130.627   5.4625 7.704971 7.898202 
1 1 1   -5  -15    8 o  134.139   4.7609  134.373   6.5489  133.905   6.9122 0.4681549 9.521871 
1 1 1   -5  -15    9 o   59.637   2.8617   59.206   3.7909   60.068   4.2879 -0.8619194 5.723349 
1 1 1   -5  -15   10 o   89.767   3.8925   90.693   5.2774   88.840   5.7233 1.853210 7.785057 
1 1 1   -5  -15   11 o   51.990   2.5393   51.303   2.6838   52.676   4.3115 -1.373253 5.078546 
1 1 1   -5  -15   12 o   99.353   3.5697   99.421   4.8753   99.285   5.2157 0.1364594 7.139447 
1 1 1   -5  -15   13 o  121.999   3.3531  126.720   4.4023  117.278   5.0590 9.442284 6.706247 
1 1 1   -5  -15   14 o   40.599   2.4848   39.877   3.7608   41.320   3.2486 -1.443264 4.969654 
1 1 1   -5  -15   15 o   60.099   2.6313   59.187   3.5809   61.012   3.8564 -1.825726 5.262597 
1 1 1   -5  -15   16 o   92.727   3.5432   92.071   4.5944   93.383   5.3952 -1.312187 7.086331 
1 1 1   -5  -15   17 o   25.579   3.8033   29.149   4.3712   22.008   6.2251 7.141930 7.606514 
1 1 1   -5  -15   18 o   20.578   4.1906   16.461   5.8606   24.695   5.9913 -8.233347 8.381121 
1 1 1   -5  -15   19 o   18.564   3.9678   23.407   5.5236   13.722   5.6978 9.685230 7.935650 
1 1 1   -5  -15   20 o   31.401   3.4106   32.673   3.6818   30.129   5.7423 2.543745 6.821299 
1 1 1   -5  -15   21 o   36.823   3.3761   34.592   4.2484   39.055   5.2483 -4.462547 6.752229 
1 1 1   -5  -15   22 o   23.279   4.3872   26.163   5.4652   20.395   6.8644 5.767820 8.774323 
1 1 1   -5  -15   23 o   24.547   4.6527   25.017   5.7662   24.077   7.3034 0.9404373 9.305317 
1 1 1   -5  -15   24 o   20.599   4.5316   22.753   5.7365   18.445   7.0166 4.307798 9.063136 
1 1 1   -5  -15   25 o   18.778   4.9224   22.995   7.2478   14.562   6.6625 8.433413 9.844792 
1 1 1   -5  -14    1 o   68.687   2.0689   71.200   3.3879   66.175   2.3757 5.025185 4.137845 
1 1 1   -5  -14    2 o   81.036   2.2762   81.148   3.9020   80.923   2.3449 0.2251816 4.552393 
1 1 1   -5  -14    3 o  127.903   3.9567  126.807   5.9810  129.000   5.1817 -2.192642 7.913396 
1 1 1   -5  -14    4 o   42.705   1.7387   41.992   2.1398   43.418   2.7410 -1.426571 3.477330 
1 1 1   -5  -14    5 o  110.832   3.6425  109.509   5.2612  112.155   5.0389 -2.645996 7.284966 
1 1 1   -5  -14    6 o   80.112   2.4942   81.081   3.6066   79.142   3.4462 1.938171 4.988355 
1 1 1   -5  -14    7 o  105.650   3.3390  105.118   4.9355  106.183   4.4984 -1.064926 6.677912 
1 1 1   -5  -14    8 o  111.732   3.1888  111.851   4.0644  111.613   4.9146 0.2375870 6.377540 
1 1 1   -5  -14    9 o   83.351   3.3433   82.403   5.0244   84.299   4.4120 -1.895927 6.686600 
1 1 1   -5  -14   10 o   84.063   3.1345   83.711   3.3103   84.414   5.3237 -0.7033463 6.268914 
1 1 1   -5  -14   11 o   37.978   2.8821   35.490   4.1260   40.466   4.0252 -4.975883 5.764202 
1 1 1   -5  -14   12 o   76.915   3.1020   76.257   3.8496   77.572   4.8653 -1.315521 6.204068 
1 1 1   -5  -14   13 o   24.971   3.3844   24.000   2.9784   25.942   6.0784 -1.942837 6.768892 
1 1 1   -5  -14   14 o   21.920   3.6814   22.691   5.4078   21.148   4.9966 1.543020 7.362716 
1 1 1   -5  -14   15 o   82.601   3.1934   83.647   4.5139   81.554   4.5183 2.093071 6.386718 
1 1 1   -5  -14   16 o   50.163   2.6579   54.932   3.7199   45.394   3.7973 9.538197 5.315747 
1 1 1   -5  -14   17 o   37.892   2.8675   40.508   3.6692   35.276   4.4076 5.232674 5.734977 
1 1 1   -5  -14   18 o   30.657   3.1113   29.395   4.2844   31.919   4.5128 -2.524584 6.222605 
1 1 1   -5  -14   19 o   56.660   2.8722   60.706   3.4549   52.615   4.5892 8.091225 5.744314 
1 1 1   -5  -14   20 o   27.680   3.8388   36.173   3.9629   19.188   6.5757 16.98530 7.677551 
1 1 1   -5  -14   21 o   42.288   4.2612   62.826   3.8636   21.750   7.5963 41.07532 8.522415 
1 1 1   -5  -14   22 o   10.966   3.6883   10.221   4.8379   11.712   5.5685 -1.491714 7.376548 
1 1 1   -5  -14   23 o   21.396   4.7566   20.477   6.2203   22.314   7.1979 -1.836685 9.513195 
1 1 1   -5  -14   24 o   15.237   4.5563   12.628   5.6073   17.846   7.1831 -5.218193 9.112532 
1 1 1   -5  -14   25 o   11.007   3.6997   10.248   4.9195   11.767   5.5271 -1.519247 7.399332 
1 1 1   -5  -13    1 o  110.067   2.5519  109.678   4.2229  110.455   2.8662 -0.7769928 5.103745 
1 1 1   -5  -13    2 o   76.118   1.8298   79.134   2.8251   73.102   2.3264 6.031540 3.659645 
1 1 1   -5  -13    3 o   97.262   3.0849   97.961   4.4556   96.562   4.2678 1.399124 6.169797 
1 1 1   -5  -13    4 o  103.076   3.4421  100.503   4.9222  105.649   4.8131 -5.146133 6.884277 
1 1 1   -5  -13    5 o   89.419   2.9218   88.873   4.3344   89.965   3.9191 -1.091499 5.843508 
1 1 1   -5  -13    6 f   63.214   2.1083   62.865   2.9507   63.563   3.0120 -0.6988564 4.216529 
1 1 1   -5  -13    7 o   83.981   2.9589   88.088   3.9532   79.873   4.4037 8.214195 5.917770 
1 1 1   -5  -13    8 o   64.283   2.1872   63.648   3.2137   64.917   2.9677 -1.268467 4.374400 
1 1 1   -5  -13    9 o  103.087   3.3009  100.550   4.0132  105.624   5.2420 -5.073593 6.601847 
1 1 1   -5  -13   10 o  133.426   4.9384  130.607   5.2645  136.244   8.3568 -5.637192 9.876842 
1 1 1   -5  -13   11 o   95.325   2.7665   95.580   4.0706   95.071   3.7474 0.5099106 5.532909 
1 1 1   -5  -13   12 o   84.742   2.9766   85.516   4.7141   83.967   3.6356 1.548889 5.953187 
1 1 1   -5  -13   13 f  104.775   3.7159  109.675   5.8178   99.875   4.6243 9.800232 7.431747 
1 1 1   -5  -13   14 o   34.437   2.5369   34.863   3.9216   34.011   3.2196 0.8518181 5.073882 
1 1 1   -5  -13   15 o   53.469   2.3763   50.831   2.6207   56.107   3.9647 -5.276409 4.752545 
1 1 1   -5  -13   16 o   70.673   2.7124   68.734   4.2355   72.612   3.3896 -3.878143 5.424814 
1 1 1   -5  -13   17 o   64.130   2.7969   62.837   3.9955   65.422   3.9148 -2.584682 5.593706 
1 1 1   -5  -13   18 o   15.568   4.0133   16.150   5.7362   14.985   5.6146 1.165071 8.026657 
1 1 1   -5  -13   19 o   10.287   3.2027   10.837   4.4343   9.7362   4.6223 1.100686 6.405361 
1 1 1   -5  -13   20 f   17.143   4.2452   15.375   5.8088   18.910   6.1923 -3.534978 8.490385 
1 1 1   -5  -13   21 o   35.965   3.3244   35.555   4.1391   36.376   5.2032 -0.8212166 6.648711 
1 1 1   -5  -13   22 o   28.974   3.9706   29.405   4.7448   28.544   6.3679 0.8615513 7.941211 
1 1 1   -5  -13   23 o   22.634   4.7822   22.933   6.0123   22.335   7.4384 0.5980320 9.564348 
1 1 1   -5  -13   24 o   26.671   4.2387   27.844   5.3787   25.497   6.5525 2.347368 8.477356 
1 1 1   -5  -13   25 o   13.392   4.1456   13.894   5.8963   12.891   5.8290 1.003066 8.291231 
1 1 1   -5  -13   26 f   17.046   4.7703   16.080   6.3502   18.012   7.1203 -1.932365 9.540642 
1 1 1   -5  -12    1 o  449.053   28.032  ?   ?   449.053   28.032      ?      ? 
1 1 1   -5  -12    2 o  287.858   7.7613  289.219   10.342  286.497   11.576 2.722015 15.52259 
1 1 1   -5  -12    3 f  209.469   5.5190  201.557   8.2018  217.380   7.3870 -15.82294 11.03801 
1 1 1   -5  -12    4 o  174.175   5.0771  180.384   6.4071  167.966   7.8775 12.41823 10.15414 
1 1 1   -5  -12    5 o  112.298   3.0732  112.432   4.6126  112.164   4.0623 0.2679901 6.146470 
1 1 1   -5  -12    6 o  177.669   4.9753  174.100   6.8373  181.238   7.2296 -7.137360 9.950650 
1 1 1   -5  -12    7 o  142.036   4.3086  146.041   5.7679  138.031   6.4022 8.010422 8.617236 
1 1 1   -5  -12    8 o  112.348   3.8001  117.972   4.6744  106.725   5.9929 11.24738 7.600273 
1 1 1   -5  -12    9 o   98.153   3.9919   93.007   4.9907  103.299   6.2317 -10.29160 7.983799 
1 1 1   -5  -12   10 o   82.746   3.0585   81.200   4.5102   84.291   4.1324 -3.091118 6.117025 
1 1 1   -5  -12   11 o   47.960   2.5064   46.697   3.3011   49.223   3.7725 -2.525955 5.012893 
1 1 1   -5  -12   12 o   17.360   3.4538   18.408   5.4401   16.313   4.2568 2.095051 6.907619 
1 1 1   -5  -12   13 f  131.933   4.6848  134.861   7.3387  129.005   5.8251 5.855804 9.369583 
1 1 1   -5  -12   14 o   76.602   2.8523   75.446   4.5438   77.758   3.4490 -2.311745 5.704521 
1 1 1   -5  -12   15 o   57.980   2.4911   55.662   3.4116   60.297   3.6309 -4.634678 4.982176 
1 1 1   -5  -12   16 o  105.492   3.6813  103.772   5.8028  107.211   4.5315 -3.438980 7.362534 
1 1 1   -5  -12   17 o   47.217   2.6444   45.084   3.7571   49.350   3.7224 -4.266388 5.288825 
1 1 1   -5  -12   18 o   44.544   2.4720   45.811   3.4812   43.276   3.5107 2.534794 4.944026 
1 1 1   -5  -12   19 o   18.358   4.1030   17.002   5.8105   19.714   5.7947 -2.711637 8.206094 
1 1 1   -5  -12   20 o   59.026   2.8016   56.474   4.1025   61.578   3.8164 -5.103649 5.603119 
1 1 1   -5  -12   21 o   34.195   3.2490   31.540   4.4650   36.849   4.7209 -5.308619 6.497904 
1 1 1   -5  -12   22 o   18.416   4.5636   19.412   6.1712   17.421   6.7247 1.991720 9.127153 
1 1 1   -5  -12   23 o   50.124   3.1494   52.917   3.6903   47.332   5.1045 5.585133 6.298742 
1 1 1   -5  -12   24 o   32.038   3.5479   29.483   4.3929   34.594   5.5725 -5.110872 7.095783 
1 1 1   -5  -12   25 o   18.695   4.6062   16.378   6.3120   21.012   6.7102 -4.634077 9.212417 
1 1 1   -5  -12   26 o   24.737   4.7324   26.731   5.9892   22.744   7.3288 3.987156 9.464799 
1 1 1   -5  -12   27 f   17.086   4.7467   16.039   6.4222   18.133   6.9915 -2.093826 9.493459 
1 1 1   -5  -11    1 o  247.964   6.0781  251.308   9.9650  244.620   6.9621 6.688171 12.15613 
1 1 1   -5  -11    2 o  349.750   8.1030  355.831   12.831  343.668   9.8996 12.16266 16.20598 
1 1 1   -5  -11    3 o  239.973   7.0891  243.364   8.5844  236.582   11.284 6.781387 14.17826 
1 1 1   -5  -11    4 o   53.076   1.8206   52.676   2.3211   53.477   2.8054 -0.8003731 3.641179 
1 1 1   -5  -11    5 o  225.479   6.7831  223.704   8.5081  227.255   10.567 -3.550858 13.56619 
1 1 1   -5  -11    6 o   47.836   1.5798   49.367   2.0680   46.304   2.3889 3.062317 3.159652 
1 1 1   -5  -11    7 o  233.581   6.3638  233.177   9.0347  233.986   8.9645 -0.8084412 12.72750 
1 1 1   -5  -11    8 f  107.313   2.7103  106.362   3.9847  108.264   3.6750 -1.901779 5.420689 
1 1 1   -5  -11    9 o  127.869   3.2927  126.278   4.9528  129.460   4.3403 -3.181427 6.585442 
1 1 1   -5  -11   10 o   58.106   2.3122   60.934   3.5243   55.279   2.9940 5.655716 4.624346 
1 1 1   -5  -11   11 o   75.968   3.1378   74.954   4.3966   76.982   4.4781 -2.028061 6.275646 
1 1 1   -5  -11   12 o   75.328   2.6383   76.457   4.1461   74.199   3.2636 2.257896 5.276527 
1 1 1   -5  -11   13 o   79.128   2.7423   81.494   3.9631   76.763   3.7914 4.730400 5.484591 
1 1 1   -5  -11   14 o  123.075   3.2803  120.422   4.4866  125.728   4.7867 -5.305580 6.560626 
1 1 1   -5  -11   15 o   90.573   3.1807   91.849   5.0619   89.297   3.8529 2.552048 6.361384 
1 1 1   -5  -11   16 o   69.536   2.7464   72.916   3.8375   66.156   3.9301 6.760040 5.492898 
1 1 1   -5  -11   17 o   58.966   2.4463   54.288   3.6538   63.644   3.2537 -9.356842 4.892529 
1 1 1   -5  -11   18 o   63.357   2.6540   62.010   3.7815   64.705   3.7250 -2.695023 5.308064 
1 1 1   -5  -11   19 o   49.890   2.6435   49.960   3.9230   49.819   3.5444 0.1407318 5.286991 
1 1 1   -5  -11   20 o   96.969   4.2104  105.167   5.8637   88.770   6.0438 16.39678 8.420852 
1 1 1   -5  -11   21 o   15.346   4.1272   12.621   5.4358   18.072   6.2119 -5.451008 8.254417 
1 1 1   -5  -11   22 o   43.534   2.5867   44.007   3.0833   43.060   4.1543 0.9468307 5.173476 
1 1 1   -5  -11   23 o   71.237   3.4698   70.531   4.5560   71.942   5.2347 -1.410851 6.939694 
1 1 1   -5  -11   24 o   14.335   4.1027   16.963   6.2232   11.707   5.3481 5.256601 8.205487 
1 1 1   -5  -11   25 o   20.656   4.5191   18.685   6.3665   22.626   6.4154 -3.941792 9.038249 
1 1 1   -5  -11   26 o   22.445   4.4627   21.998   5.6587   22.892   6.9023 -0.8945408 8.925337 
1 1 1   -5  -11   27 o   15.279   4.5553   14.069   6.0288   16.490   6.8307 -2.420966 9.110660 
1 1 1   -5  -11   28 o   14.449   4.5683   13.568   6.2730   15.329   6.6428 -1.761274 9.136619 
1 1 1   -5  -10    1 o  274.385   6.4574  274.081   10.911  274.689   6.9092 -0.6080017 12.91477 
1 1 1   -5  -10    2 o  394.956   14.420  ?   ?   394.956   14.420      ?      ? 
1 1 1   -5  -10    3 f   72.224   1.9943   70.793   2.9463   73.654   2.6884 -2.860893 3.988534 
1 1 1   -5  -10    4 o  314.873   8.8943  313.633   12.728  316.113   12.427 -2.480621 17.78866 
1 1 1   -5  -10    5 o  113.467   3.1049  114.405   4.2146  112.529   4.5606 1.875725 6.209813 
1 1 1   -5  -10    6 o  231.339   6.5686  232.900   9.1258  229.777   9.4502 3.122284 13.13727 
1 1 1   -5  -10    7 o  279.103   7.6693  277.738   11.098  280.469   10.588 -2.730988 15.33855 
1 1 1   -5  -10    8 o  113.099   3.0275  112.073   4.6526  114.124   3.8750 -2.051140 6.054954 
1 1 1   -5  -10    9 o   70.114   2.1018   67.639   2.9879   72.588   2.9568 -4.948669 4.203588 
1 1 1   -5  -10   10 o   45.383   1.8954   44.829   2.5264   45.938   2.8262 -1.108963 3.790808 
1 1 1   -5  -10   11 o   41.223   1.9588   39.818   2.6235   42.628   2.9096 -2.810207 3.917672 
1 1 1   -5  -10   12 o  172.024   6.6101  169.969   9.2268  174.079   9.4679 -4.109406 13.22025 
1 1 1   -5  -10   13 o  104.372   3.3462  104.254   4.9795  104.489   4.4712 -0.2352982 6.692310 
1 1 1   -5  -10   14 o   49.311   2.1001   49.429   2.4529   49.193   3.4095 0.2360420 4.200105 
1 1 1   -5  -10   15 o   67.736   2.9805   77.883   4.1996   57.589   4.2304 20.29445 5.960992 
1 1 1   -5  -10   16 o   90.263   2.9939   90.335   4.4627   90.191   3.9924 0.1439819 5.987892 
1 1 1   -5  -10   17 o  162.721   5.4688  177.254   8.1738  148.187   7.2677 29.06749 10.93756 
1 1 1   -5  -10   18 o   78.675   2.7593   77.051   4.1532   80.300   3.6340 -3.248741 5.518600 
1 1 1   -5  -10   19 o   33.903   2.8351   32.738   4.2899   35.068   3.7077 -2.329895 5.670113 
1 1 1   -5  -10   20 o   41.637   2.4683   43.258   3.6375   40.015   3.3375 3.243870 4.936626 
1 1 1   -5  -10   21 o   73.443   3.1412   73.010   4.4142   73.877   4.4704 -0.8664169 6.282459 
1 1 1   -5  -10   22 o   67.892   2.7794   69.973   3.9914   65.810   3.8689 4.163872 5.558779 
1 1 1   -5  -10   23 o   23.733   3.8335   27.764   4.5514   19.702   6.1699 8.061718 7.667037 
1 1 1   -5  -10   24 o   53.123   2.8867   53.112   3.9084   53.133   4.2493 -0.2180862E-01 5.773393 
1 1 1   -5  -10   25 o   48.033   3.3787   50.167   3.7084   45.900   5.6490 4.266861 6.757450 
1 1 1   -5  -10   26 o   28.867   4.1394   25.272   5.5572   32.463   6.1364 -7.190630 8.278787 
1 1 1   -5  -10   27 o   15.689   4.5122   13.866   5.8326   17.511   6.8862 -3.645382 9.024364 
1 1 1   -5  -10   28 o   20.938   4.8612   21.358   6.3736   20.519   7.3419 0.8383121 9.722446 
1 1 1   -5   -9    1 o  144.974   3.9623  148.032   5.9230  141.915   5.2649 6.117065 7.924683 
1 1 1   -5   -9    2 o  145.156   3.2505  149.984   5.1984  140.328   3.9039 9.656311 6.501067 
1 1 1   -5   -9    3 o  267.400   11.024  267.400   11.024  ?   ?       ?      ? 
1 1 1   -5   -9    4 o  173.433   4.8653  173.880   7.1651  172.986   6.5838 0.8937225 9.730615 
1 1 1   -5   -9    5 o  305.360   8.8523  307.571   12.408  303.148   12.629 4.423248 17.70451 
1 1 1   -5   -9    6 o  166.900   4.6169  169.118   6.6393  164.682   6.4173 4.436691 9.233759 
1 1 1   -5   -9    7 o  158.418   6.3619  158.418   6.3619  ?   ?       ?      ? 
1 1 1   -5   -9    8 o   74.839   2.0923   74.291   3.0001   75.386   2.9174 -1.095238 4.184689 
1 1 1   -5   -9    9 o   83.951   2.3482   84.682   3.4692   83.220   3.1656 1.462059 4.696453 
1 1 1   -5   -9   10 o   74.670   2.1825   74.329   2.8224   75.011   3.3297 -0.6821365 4.364940 
1 1 1   -5   -9   11 o   80.310   2.8597   82.784   3.9567   77.835   4.1299 4.949318 5.719403 
1 1 1   -5   -9   12 o   61.144   2.2666   58.722   3.1208   63.566   3.2880 -4.843449 4.533267 
1 1 1   -5   -9   13 f  104.853   3.7957  107.844   5.9081  101.862   4.7669 5.982925 7.591344 
1 1 1   -5   -9   14 o   69.297   2.5084   68.823   3.6603   69.770   3.4309 -0.9477463 5.016823 
1 1 1   -5   -9   15 o  135.588   5.4387  159.729   8.3086  111.447   7.0203 48.28240 10.87735 
1 1 1   -5   -9   16 o  115.411   3.0704  112.266   4.2631  118.556   4.4199 -6.289696 6.140776 
1 1 1   -5   -9   17 o   59.435   2.1030   59.820   2.6303   59.051   3.2820 0.7694740 4.205927 
1 1 1   -5   -9   18 o  119.018   4.3351  142.570   6.1106   95.465   6.1507 47.10526 8.670147 
1 1 1   -5   -9   19 o   83.553   2.8726   83.043   4.0689   84.063   4.0560 -1.020058 5.745188 
1 1 1   -5   -9   20 o   34.135   2.8435   42.115   2.8362   26.154   4.9292 15.96122 5.686901 
1 1 1   -5   -9   21 o   96.179   3.5876  102.928   4.8262   89.429   5.3096 13.49961 7.175247 
1 1 1   -5   -9   22 o   30.524   2.8969   32.021   3.6090   29.026   4.5324 2.995792 5.793768 
1 1 1   -5   -9   23 o   26.985   3.1658   23.443   4.3704   30.527   4.5815 -7.084053 6.331692 
1 1 1   -5   -9   24 o   24.240   3.7123   30.035   3.9731   18.445   6.2720 11.59048 7.424520 
1 1 1   -5   -9   25 o   17.988   4.3434   15.900   5.6736   20.077   6.5780 -4.177278 8.686770 
1 1 1   -5   -9   26 o   30.264   3.5839   34.252   3.7516   26.275   6.1075 7.977226 7.167718 
1 1 1   -5   -9   27 o   29.521   3.8584   29.465   4.4616   29.577   6.2962 -0.1119938 7.716737 
1 1 1   -5   -9   28 o   28.436   4.0855   34.226   4.1765   22.646   7.0231 11.57977 8.171061 
1 1 1   -5   -9   29 o   46.340   4.5788   47.539   6.6260   45.142   6.3212 2.396305 9.157602 
1 1 1   -5   -8    1 o  206.211   4.9637  209.224   8.2070  203.198   5.5854 6.026703 9.927323 
1 1 1   -5   -8    2 o   78.601   1.8738   79.128   2.9707   78.074   2.2845 1.053566 3.747528 
1 1 1   -5   -8    3 o  222.526   6.3691  221.490   8.9083  223.563   9.1053 -2.072418 12.73825 
1 1 1   -5   -8    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -8    5 f  359.233   9.1758  359.978   12.931  358.487   13.022 1.491302 18.35154 
1 1 1   -5   -8    6 o  151.048   4.1622  158.060   5.5415  144.035   6.2118 14.02502 8.324357 
1 1 1   -5   -8    7 o  197.822   5.5090  196.640   8.0225  199.004   7.5521 -2.363876 11.01792 
1 1 1   -5   -8    8 o   94.166   3.2215  100.852   3.9866   87.481   5.0616 13.37112 6.442998 
1 1 1   -5   -8    9 o  296.554   9.6583  297.109   11.096  295.998   15.812 1.111359 19.31659 
1 1 1   -5   -8   10 o   95.174   2.9976   97.269   3.7775   93.080   4.6553 4.189285 5.995154 
1 1 1   -5   -8   11 o  111.553   3.8439  115.540   5.2280  107.566   5.6366 7.973335 7.687818 
1 1 1   -5   -8   12 o  136.060   4.9059  149.084   6.8706  123.036   7.0047 26.04790 9.811808 
1 1 1   -5   -8   13 o  105.509   3.9573  126.201   5.2517   84.816   5.9213 41.38512 7.914666 
1 1 1   -5   -8   14 o  110.775   3.9424  120.021   5.4424  101.530   5.7054 18.49124 7.884871 
1 1 1   -5   -8   15 o  127.753   4.0793  130.687   5.4831  124.818   6.0414 5.868790 8.158608 
1 1 1   -5   -8   16 o  117.896   3.6130  124.613   5.2201  111.179   4.9967 13.43394 7.226095 
1 1 1   -5   -8   17 o   74.947   2.5049   72.840   3.4164   77.055   3.6642 -4.215340 5.009825 
1 1 1   -5   -8   18 o   70.450   2.4478   69.616   3.7728   71.285   3.1198 -1.668762 4.895658 
1 1 1   -5   -8   19 o  149.602   4.5771  149.879   6.0444  149.326   6.8750 0.5532074 9.154259 
1 1 1   -5   -8   20 o   37.994   2.6345   44.331   3.2850   31.657   4.1196 12.67445 5.268979 
1 1 1   -5   -8   21 o   57.009   2.4477   58.234   3.1123   55.784   3.7788 2.449554 4.895467 
1 1 1   -5   -8   22 o   22.181   3.3403   21.794   4.1653   22.568   5.2231 -0.7737961 6.680630 
1 1 1   -5   -8   23 o   37.232   2.6531   37.932   3.4131   36.532   4.0629 1.399628 5.306227 
1 1 1   -5   -8   24 o   50.274   2.8226   49.600   3.3944   50.949   4.5108 -1.348438 5.645275 
1 1 1   -5   -8   25 o   49.772   2.5575   52.752   3.3307   46.793   3.8820 5.958424 5.115074 
1 1 1   -5   -8   26 o   36.934   3.0876   36.770   3.7766   37.099   4.8857 -0.3289795 6.175156 
1 1 1   -5   -8   27 f   15.856   4.2704   14.085   5.6847   17.628   6.3742 -3.543290 8.540859 
1 1 1   -5   -8   28 o   16.559   4.2673   19.318   6.0821   13.799   5.9872 5.518975 8.534569 
1 1 1   -5   -8   29 o   14.034   4.2329   13.004   5.6729   15.063   6.2839 -2.059200 8.465793 
1 1 1   -5   -8   30 o   16.370   4.8172   14.988   6.8122   17.752   6.8128 -2.763900 9.634332 
1 1 1   -5   -7    1 o  238.093   5.3123  250.579   8.5380  225.608   6.3232 24.97145 10.62451 
1 1 1   -5   -7    2 o  198.292   4.5096  210.689   7.0547  185.894   5.6195 24.79543 9.019295 
1 1 1   -5   -7    3 o  121.699   3.2577  121.253   4.4433  122.146   4.7651 -0.8924255 6.515322 
1 1 1   -5   -7    4 o  244.184   7.0717  244.686   9.9849  243.682   10.017 1.003967 14.14349 
1 1 1   -5   -7    5 f   91.236   2.4603   89.790   3.3419   92.683   3.6116 -2.893166 4.920553 
1 1 1   -5   -7    6 o  267.806   6.6991  264.209   9.8077  271.403   9.1281 -7.193970 13.39820 
1 1 1   -5   -7    7 o  258.619   7.3332  258.565   9.9605  258.673   10.765 -0.1079712 14.66634 
1 1 1   -5   -7    8 o  189.597   5.1387  187.252   7.4887  191.941   7.0388 -4.689270 10.27744 
1 1 1   -5   -7    9 o   61.808   1.7446   59.002   2.5424   64.615   2.3898 -5.613174 3.489284 
1 1 1   -5   -7   10 o  138.977   3.7956  136.568   5.3307  141.387   5.4045 -4.818680 7.591118 
1 1 1   -5   -7   11 o  168.156   5.6949  203.014   7.1578  133.298   8.8597 69.71504 11.38985 
1 1 1   -5   -7   12 o   96.595   3.2095   99.239   4.4129   93.951   4.6616 5.288147 6.419032 
1 1 1   -5   -7   13 o  133.077   4.2327  133.444   6.4502  132.710   5.4826 0.7343903 8.465463 
1 1 1   -5   -7   14 o  173.510   6.0108  198.192   7.7053  148.829   9.2276 49.36250 12.02166 
1 1 1   -5   -7   15 o  106.934   3.6117  109.388   5.0032  104.479   5.2100 4.908325 7.223346 
1 1 1   -5   -7   16 o  157.688   4.6810  157.056   7.2263  158.321   5.9519 -1.264999 9.361929 
1 1 1   -5   -7   17 o  160.494   4.6629  160.223   7.1340  160.765   6.0063 -0.5413971 9.325751 
1 1 1   -5   -7   18 o  121.191   4.0633  122.806   6.1127  119.576   5.3552 3.230492 8.126663 
1 1 1   -5   -7   19 o   86.472   2.9467   85.951   3.8487   86.993   4.4631 -1.042503 5.893357 
1 1 1   -5   -7   20 o   40.452   2.1405   39.956   2.6935   40.949   3.3274 -0.9926453 4.280994 
1 1 1   -5   -7   21 o  113.795   4.0744  116.763   5.9199  110.826   5.5999 5.937157 8.148853 
1 1 1   -5   -7   22 o   80.627   3.1699   79.981   4.2406   81.273   4.7128 -1.291771 6.339769 
1 1 1   -5   -7   23 o   59.990   2.6203   61.352   3.3988   58.628   3.9891 2.724251 5.240653 
1 1 1   -5   -7   24 f   81.080   3.2518   80.180   4.1636   81.979   4.9962 -1.799309 6.503626 
1 1 1   -5   -7   25 o   20.127   4.0928   21.105   5.5878   19.149   5.9816 1.955669 8.185504 
1 1 1   -5   -7   26 o   34.657   2.7289   34.813   3.9379   34.502   3.7788 0.3109703 5.457741 
1 1 1   -5   -7   27 o   37.515   3.0707   37.464   4.0078   37.567   4.6534 -0.1030388 6.141403 
1 1 1   -5   -7   28 o   26.030   3.9334   26.420   4.9470   25.639   6.1168 0.7811680 7.866862 
1 1 1   -5   -7   29 o   31.149   3.8820   32.912   4.4417   29.387   6.3680 3.524860 7.763968 
1 1 1   -5   -7   30 o   18.776   5.4557   19.292   7.5635   18.260   7.8644 1.032393 10.91131 
1 1 1   -5   -6    1 o  255.184   10.011  255.184   10.011  ?   ?       ?      ? 
1 1 1   -5   -6    2 o   71.359   1.6731   72.714   2.7214   70.004   1.9472 2.709694 3.346253 
1 1 1   -5   -6    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -6    4 o  209.286   5.7329  210.067   8.3889  208.506   7.8162 1.561295 11.46583 
1 1 1   -5   -6    5 o  311.695   11.904  ?   ?   311.695   11.904      ?      ? 
1 1 1   -5   -6    6 o  323.536   8.6922  325.154   11.800  321.917   12.766 3.237030 17.38445 
1 1 1   -5   -6    7 o  213.581   5.6761  213.464   7.7748  213.697   8.2719 -0.2332764 11.35215 
1 1 1   -5   -6    8 o  274.034   7.4101  271.448   10.951  276.620   9.9856 -5.171753 14.82014 
1 1 1   -5   -6    9 o   88.807   2.7163   92.684   3.6762   84.931   3.9999 7.753502 5.432680 
1 1 1   -5   -6   10 o  188.425   7.2125  188.425   7.2125  ?   ?       ?      ? 
1 1 1   -5   -6   11 o  211.661   5.8001  217.333   7.2877  205.988   9.0253 11.34514 11.60026 
1 1 1   -5   -6   12 o  137.341   4.5260  140.448   5.6983  134.235   7.0334 6.212845 9.052011 
1 1 1   -5   -6   13 o   73.142   2.6470   72.181   3.6424   74.104   3.8418 -1.922791 5.293988 
1 1 1   -5   -6   14 o   84.990   2.6837   86.244   3.9560   83.736   3.6276 2.507881 5.367450 
1 1 1   -5   -6   15 o  109.244   3.7208  119.257   5.1758   99.231   5.3468 20.02573 7.441568 
1 1 1   -5   -6   16 f  111.486   3.4911  108.694   5.4332  114.278   4.3853 -5.584717 6.982125 
1 1 1   -5   -6   17 o   61.670   2.3212   62.144   2.9447   61.197   3.5890 0.9470367 4.642438 
1 1 1   -5   -6   18 o   78.428   2.7057   78.076   4.2679   78.781   3.3271 -0.7049255 5.411481 
1 1 1   -5   -6   19 o   56.111   2.1368   53.676   3.1024   58.545   2.9391 -4.868355 4.273530 
1 1 1   -5   -6   20 o   49.746   2.0570   46.770   2.6938   52.723   3.1095 -5.952293 4.114073 
1 1 1   -5   -6   21 o   23.198   2.9316   19.845   4.3431   26.550   3.9390 -6.705225 5.863284 
1 1 1   -5   -6   22 o   84.514   2.7000   83.711   3.5710   85.317   4.0507 -1.605949 5.400057 
1 1 1   -5   -6   23 o   42.428   2.1184   40.488   3.0301   44.367   2.9612 -3.879444 4.236716 
1 1 1   -5   -6   24 o   95.916   4.8226   95.916   4.8226  ?   ?       ?      ? 
1 1 1   -5   -6   25 o   24.465   3.4052   23.570   4.4311   25.359   5.1718 -1.789473 6.810439 
1 1 1   -5   -6   26 o   21.323   4.1756   20.013   5.9081   22.633   5.9022 -2.620756 8.351152 
1 1 1   -5   -6   27 o   28.077   3.7251   27.686   5.1819   28.468   5.3529 -0.7821693 7.450204 
1 1 1   -5   -6   28 o   20.642   4.3327   22.381   5.8713   18.903   6.3733 3.477367 8.665468 
1 1 1   -5   -6   29 o   25.669   4.1359   31.295   4.7526   20.042   6.7702 11.25214 8.271826 
1 1 1   -5   -6   30 o   14.242   4.4767   14.113   6.4120   14.372   6.2490 -0.2596617 8.953442 
1 1 1   -5   -5    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -5    2 o  128.201   2.9793  131.047   4.8518  125.354   3.4589 5.693611 5.958544 
1 1 1   -5   -5    3 o  214.974   5.8056  212.695   8.0934  217.253   8.3257 -4.557663 11.61127 
1 1 1   -5   -5    4 o   73.641   1.9840   73.985   2.6764   73.298   2.9296 0.6865768 3.968050 
1 1 1   -5   -5    5 o  200.445   5.1261  196.496   7.2786  204.395   7.2200 -7.898651 10.25215 
1 1 1   -5   -5    6 o  138.855   3.7049  139.556   5.3669  138.154   5.1090 1.401535 7.409783 
1 1 1   -5   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -5    8 o   56.117   1.9766   61.039   2.2767   51.196   3.2317 9.842735 3.953161 
1 1 1   -5   -5    9 o   84.605   2.5676   86.377   3.1284   82.833   4.0723 3.544174 5.135255 
1 1 1   -5   -5   10 o  117.980   3.0594  114.269   4.3651  121.690   4.2878 -7.421082 6.118798 
1 1 1   -5   -5   11 o  111.762   3.1217  109.319   4.5433  114.205   4.2822 -4.885864 6.243341 
1 1 1   -5   -5   12 o   24.865   1.9028   27.498   2.7257   22.233   2.6557 5.265154 3.805523 
1 1 1   -5   -5   13 o  116.509   4.3689  125.451   6.1903  107.567   6.1667 17.88357 8.737778 
1 1 1   -5   -5   14 f   46.651   3.3294   46.651   3.3294  ?   ?       ?      ? 
1 1 1   -5   -5   15 o   69.200   2.3709   77.835   3.2721   60.565   3.4320 17.27073 4.741878 
1 1 1   -5   -5   16 o   83.626   2.7575   83.780   4.1158   83.472   3.6707 0.3078766 5.514900 
1 1 1   -5   -5   17 o   75.523   2.3556   72.958   3.4122   78.088   3.2484 -5.129768 4.711184 
1 1 1   -5   -5   18 o   98.151   2.7084   95.614   3.6321  100.688   4.0185 -5.074059 5.416712 
1 1 1   -5   -5   19 o   31.480   2.0519   31.772   2.5168   31.188   3.2416 0.5836926 4.103873 
1 1 1   -5   -5   20 f   63.855   2.2724   64.187   2.8060   63.523   3.5751 0.6649284 4.544796 
1 1 1   -5   -5   21 o   93.558   2.7509   94.936   3.5856   92.181   4.1729 2.755272 5.501789 
1 1 1   -5   -5   22 o   30.728   2.4421   32.782   3.0100   28.674   3.8465 4.108358 4.884198 
1 1 1   -5   -5   23 o   85.781   2.8984   80.713   3.7440   90.849   4.4256 -10.13667 5.796858 
1 1 1   -5   -5   24 f   30.434   2.9299   31.677   4.0684   29.190   4.2174 2.486370 5.859880 
1 1 1   -5   -5   25 o   14.421   3.8273   11.342   5.0877   17.499   5.7193 -6.156962 7.654690 
1 1 1   -5   -5   26 o   69.891   3.0292   69.637   3.9866   70.144   4.5619 -0.5064011 6.058369 
1 1 1   -5   -5   27 o   33.875   3.3098   34.955   4.0959   32.794   5.2004 2.161213 6.619671 
1 1 1   -5   -5   28 f   18.411   4.2240   19.430   5.7090   17.392   6.2271 2.037580 8.448024 
1 1 1   -5   -5   29 o   20.718   4.4880   19.487   5.8474   21.950   6.8099 -2.462872 8.975908 
1 1 1   -5   -5   30 o   16.121   4.4346   14.435   6.0561   17.808   6.4798 -3.373055 8.869246 
1 1 1   -5   -5   31 o   17.183   4.6284   16.821   6.4142   17.545   6.6743 -0.7246418 9.256777 
1 1 1   -5   -4    1 o  204.167   8.0205  ?   ?   204.167   8.0205      ?      ? 
1 1 1   -5   -4    2 o  151.502   3.8262  ?   ?   151.502   3.8262      ?      ? 
1 1 1   -5   -4    3 o   32.861   0.7711   32.670   1.2339   33.052   0.9253 -0.3824844 1.542291 
1 1 1   -5   -4    4 o  114.551   2.8689  114.947   4.0360  114.154   4.0782 0.7929916 5.737719 
1 1 1   -5   -4    5 o   49.601   1.3731   49.888   1.8180   49.315   2.0582 0.5722694 2.746144 
1 1 1   -5   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -4    7 o  316.780   11.643  ?   ?   316.780   11.643      ?      ? 
1 1 1   -5   -4    8 o  189.387   7.8785  189.387   7.8785  ?   ?       ?      ? 
1 1 1   -5   -4    9 o  121.509   3.9370  132.886   4.9550  110.132   6.1194 22.75417 7.873919 
1 1 1   -5   -4   10 o  154.711   5.8765  154.711   5.8765  ?   ?       ?      ? 
1 1 1   -5   -4   11 o  328.185   9.0375  322.235   13.020  334.135   12.538 -11.89999 18.07499 
1 1 1   -5   -4   12 o  149.949   4.0795  146.110   5.4322  153.788   6.0878 -7.678299 8.159010 
1 1 1   -5   -4   13 o  138.511   4.2109  140.880   5.6282  136.141   6.2651 4.739136 8.421871 
1 1 1   -5   -4   14 o  133.250   4.1114  135.558   5.5466  130.943   6.0703 4.615540 8.222757 
1 1 1   -5   -4   15 o   68.839   2.3173   68.960   3.0510   68.718   3.4888 0.2419586 4.634670 
1 1 1   -5   -4   16 o   89.978   3.2454   72.259   5.2492  107.697   3.8181 -35.43805 6.490898 
1 1 1   -5   -4   17 o   71.871   2.9022   65.373   4.3892   78.370   3.7981 -12.99669 5.804350 
1 1 1   -5   -4   18 o   13.975   2.9169   10.843   4.0652   17.107   4.1841 -6.263660 5.833741 
1 1 1   -5   -4   19 o   90.604   3.1176   69.959   5.0823  111.249   3.6121 -41.29050 6.235106 
1 1 1   -5   -4   20 o  119.722   3.7599  119.129   5.8181  120.316   4.7643 -1.187431 7.519899 
1 1 1   -5   -4   21 o   74.042   2.3463   71.545   3.1864   76.539   3.4450 -4.994400 4.692652 
1 1 1   -5   -4   22 o   72.636   2.4173   71.368   3.0541   73.905   3.7478 -2.537193 4.834615 
1 1 1   -5   -4   23 o   25.429   3.0194   18.021   4.8953   32.837   3.5360 -14.81609 6.038852 
1 1 1   -5   -4   24 o   51.464   2.3777   50.991   3.1807   51.938   3.5351 -0.9478798 4.755359 
1 1 1   -5   -4   25 o   47.381   2.3378   45.691   3.1883   49.071   3.4198 -3.379238 4.675546 
1 1 1   -5   -4   26 o   32.684   3.0583   32.037   4.2559   33.331   4.3932 -1.293922 6.116577 
1 1 1   -5   -4   27 o   11.595   3.6017   12.397   5.2550   10.792   4.9269 1.604647 7.203414 
1 1 1   -5   -4   28 o   28.337   3.8230   30.478   4.7368   26.197   6.0020 4.281126 7.645982 
1 1 1   -5   -4   29 o   32.922   3.9141   38.161   3.9621   27.682   6.7516 10.47910 7.828291 
1 1 1   -5   -4   30 o   12.477   3.9612   12.069   5.4942   12.884   5.7078 -0.8143787 7.922417 
1 1 1   -5   -4   31 o   17.995   4.6252   14.470   6.0355   21.520   7.0102 -7.049370 9.250431 
1 1 1   -5   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -3    2 o   85.134   3.0379  ?   ?    85.134   3.0379      ?      ? 
1 1 1   -5   -3    3 o   99.591   4.2942  ?   ?    99.591   4.2942      ?      ? 
1 1 1   -5   -3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -3    5 o  226.437   7.6046  226.437   7.6046  ?   ?       ?      ? 
1 1 1   -5   -3    6 o   49.079   1.7895   52.581   1.8784   45.577   3.0465 7.004711 3.579037 
1 1 1   -5   -3    7 o   77.448   2.4526   76.422   3.2761   78.473   3.6508 -2.051117 4.905266 
1 1 1   -5   -3    8 f  242.566   9.7239  242.566   9.7239  ?   ?       ?      ? 
1 1 1   -5   -3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -3   10 o  263.520   7.1642  261.791   9.6179  265.249   10.621 -3.458130 14.32838 
1 1 1   -5   -3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -3   12 o  131.849   5.6035  ?   ?   131.849   5.6035      ?      ? 
1 1 1   -5   -3   13 o   24.409   2.1447   33.424   1.9518   15.393   3.8196 18.03077 4.289422 
1 1 1   -5   -3   14 o   71.097   2.1986   69.533   2.9382   72.662   3.2716 -3.128937 4.397264 
1 1 1   -5   -3   15 o   89.940   2.9370   91.668   3.9930   88.212   4.3081 3.455887 5.873981 
1 1 1   -5   -3   16 o  136.190   4.7360   96.954   7.4779  175.426   5.8137 -78.47286 9.471935 
1 1 1   -5   -3   17 o   75.062   2.7711   77.668   3.7388   72.456   4.0912 5.211784 5.542253 
1 1 1   -5   -3   18 o   32.053   1.8678   30.964   2.5390   33.143   2.7400 -2.178493 3.735534 
1 1 1   -5   -3   19 o  119.848   3.5992   94.785   6.0845  144.912   3.8466 -50.12756 7.198393 
1 1 1   -5   -3   20 o  117.967   3.2541  117.241   4.3776  118.693   4.8159 -1.452362 6.508144 
1 1 1   -5   -3   21 o   70.270   2.2901   61.324   3.4125   79.216   3.0552 -17.89222 4.580297 
1 1 1   -5   -3   22 o  195.782   5.3694  193.196   7.2724  198.369   7.9015 -5.173386 10.73884 
1 1 1   -5   -3   23 o   59.499   2.5726   48.128   3.8667   70.870   3.3942 -22.74266 5.145108 
1 1 1   -5   -3   24 o   73.560   2.5002   78.620   3.2985   68.500   3.7581 10.12003 5.000330 
1 1 1   -5   -3   25 o   29.619   2.9571   15.782   5.4283   43.456   2.3477 -27.67461 5.914243 
1 1 1   -5   -3   26 o   47.215   2.7343   46.302   3.5741   48.128   4.1391 -1.826435 5.468620 
1 1 1   -5   -3   27 f   68.443   3.0679   67.838   4.0645   69.048   4.5966 -1.210289 6.135828 
1 1 1   -5   -3   28 o   28.857   3.6848   24.041   5.4923   33.673   4.9138 -9.631472 7.369546 
1 1 1   -5   -3   29 o   14.607   4.1254   15.793   5.9383   13.422   5.7281 2.371008 8.250755 
1 1 1   -5   -3   30 o   21.200   4.5602   22.614   6.5175   19.786   6.3801 2.827490 9.120492 
1 1 1   -5   -3   31 o   12.627   3.8626   10.615   4.9460   14.639   5.9344 -4.024201 7.725286 
1 1 1   -5   -3   32 o   24.778   4.6895   24.660   6.7425   24.895   6.5195 -0.2345943 9.378983 
1 1 1   -5   -2    1 o   79.282   2.1312   81.492   3.0057   77.073   3.0221 4.418823 4.262314 
1 1 1   -5   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -2    5 o   22.730   0.9111   27.223   0.9630   18.237   1.5468 8.985394 1.822130 
1 1 1   -5   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -2    7 o  274.128   10.543  274.128   10.543  ?   ?       ?      ? 
1 1 1   -5   -2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -2    9 o   76.310   3.3454   76.310   3.3454  ?   ?       ?      ? 
1 1 1   -5   -2   10 o  281.379   13.765  281.379   13.765  ?   ?       ?      ? 
1 1 1   -5   -2   11 f   58.178   2.4898  ?   ?    58.178   2.4898      ?      ? 
1 1 1   -5   -2   12 o   78.539   3.3834   62.385   4.8438   94.693   4.7253 -32.30846 6.766860 
1 1 1   -5   -2   13 o  112.650   3.6579  114.416   4.7989  110.884   5.5220 3.532112 7.315823 
1 1 1   -5   -2   14 o   93.003   4.0178  133.837   4.9705   52.169   6.3140 81.66779 8.035689 
1 1 1   -5   -2   15 o  109.698   4.8034  ?   ?   109.698   4.8034      ?      ? 
1 1 1   -5   -2   16 o  206.864   8.5559  ?   ?   206.864   8.5559      ?      ? 
1 1 1   -5   -2   17 o   91.462   2.8540   90.244   3.9011   92.681   4.1669 -2.436707 5.708024 
1 1 1   -5   -2   18 f   58.085   2.8014   33.494   4.4758   82.676   3.3704 -49.18256 5.602887 
1 1 1   -5   -2   19 o   63.151   2.9058   63.151   2.9058  ?   ?       ?      ? 
1 1 1   -5   -2   20 o   66.504   2.2771   65.382   3.3845   67.627   3.0473 -2.245308 4.554193 
1 1 1   -5   -2   21 o   21.001   3.7646   21.063   5.8360   20.940   4.7571 0.1232319 7.529222 
1 1 1   -5   -2   22 o  101.472   3.7142   76.096   5.5336  126.848   4.9559 -50.75152 7.428439 
1 1 1   -5   -2   23 o  112.044   3.2919  118.071   4.4276  106.016   4.8728 12.05519 6.583881 
1 1 1   -5   -2   24 o   72.827   2.4507   73.575   3.4008   72.080   3.5296 1.494873 4.901387 
1 1 1   -5   -2   25 o   65.264   2.7185   64.474   4.0026   66.055   3.6796 -1.580765 5.436911 
1 1 1   -5   -2   26 o   44.168   2.4957   30.628   4.2548   57.708   2.6097 -27.07948 4.991343 
1 1 1   -5   -2   27 o   78.441   3.1300   76.806   4.4543   80.077   4.3985 -3.271088 6.259979 
1 1 1   -5   -2   28 o   41.836   2.7859   39.569   3.7070   44.103   4.1598 -4.533665 5.571900 
1 1 1   -5   -2   29 o   44.905   2.5094   47.482   4.1740   42.329   2.7868 5.152992 5.018783 
1 1 1   -5   -2   30 o   13.218   4.0118   14.924   6.0818   11.511   5.2334 3.412748 8.023570 
1 1 1   -5   -2   31 o   27.006   4.5089   30.164   5.8655   23.848   6.8496 6.315912 9.017842 
1 1 1   -5   -2   32 o   16.889   4.6143   19.271   6.7409   14.507   6.3030 4.764043 9.228662 
1 1 1   -5   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1    3 o  121.081   3.2013  121.401   4.5019  120.762   4.5527 0.6388016 6.402657 
1 1 1   -5   -1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1    8 f  194.681   8.4505  ?   ?   194.681   8.4505      ?      ? 
1 1 1   -5   -1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1   10 o   53.731   2.7868   36.462   4.0310   71.000   3.8491 -34.53770 5.573547 
1 1 1   -5   -1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   -1   12 o  115.119   3.7725  118.689   4.8482  111.550   5.7812 7.139236 7.545009 
1 1 1   -5   -1   13 o   90.913   4.1477  ?   ?    90.913   4.1477      ?      ? 
1 1 1   -5   -1   14 o  122.628   4.0204  130.929   5.3674  114.326   5.9872 16.60382 8.040826 
1 1 1   -5   -1   15 o  192.017   8.8400  ?   ?   192.017   8.8400      ?      ? 
1 1 1   -5   -1   16 o   75.416   3.7007   42.656   5.7743  108.176   4.6301 -65.51958 7.401371 
1 1 1   -5   -1   17 o   65.494   2.4680   70.145   3.1040   60.842   3.8379 9.303123 4.936048 
1 1 1   -5   -1   18 o  149.609   4.7162  154.354   6.1333  144.865   7.1660 9.488953 9.432359 
1 1 1   -5   -1   19 o   54.453   3.3595   54.453   3.3595  ?   ?       ?      ? 
1 1 1   -5   -1   20 o  117.704   3.2512  123.078   4.1764  112.330   4.9839 10.74812 6.502414 
1 1 1   -5   -1   21 o   71.487   3.2859   71.487   3.2859  ?   ?       ?      ? 
1 1 1   -5   -1   22 o  104.750   3.3220  105.640   4.8843  103.860   4.5041 1.780663 6.644042 
1 1 1   -5   -1   23 o  107.225   3.1030  107.998   4.3597  106.452   4.4167 1.545296 6.206020 
1 1 1   -5   -1   24 o   50.081   2.1301   49.874   2.8364   50.288   3.1787 -0.4136314 4.260232 
1 1 1   -5   -1   25 o   58.786   2.7012   57.590   3.9512   59.982   3.6843 -2.391998 5.402387 
1 1 1   -5   -1   26 o   25.010   3.0301   11.183   4.7473   38.837   3.7668 -27.65427 6.060177 
1 1 1   -5   -1   27 o   17.234   3.7952   12.545   5.1272   21.923   5.5969 -9.378089 7.590397 
1 1 1   -5   -1   28 o   54.849   3.1646   37.130   4.7763   72.567   4.1528 -35.43703 6.329206 
1 1 1   -5   -1   29 o   35.513   3.5069   28.669   5.5695   42.357   4.2630 -13.68812 7.013723 
1 1 1   -5   -1   30 o   27.628   3.7238   29.834   4.7164   25.423   5.7640 4.411154 7.447630 
1 1 1   -5   -1   31 o   16.763   4.1354   18.645   5.9769   14.882   5.7167 3.762474 8.270711 
1 1 1   -5   -1   32 o   45.310   3.2962   44.762   4.4234   45.859   4.8881 -1.096119 6.592470 
1 1 1   -5    0    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0    3 o  186.003   5.3192  188.830   7.4770  183.175   7.5677 5.654495 10.63838 
1 1 1   -5    0    4 o  178.632   6.6136  178.632   6.6136  ?   ?       ?      ? 
1 1 1   -5    0    5 o  114.593   4.6139  114.593   4.6139  ?   ?       ?      ? 
1 1 1   -5    0    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0    7 o  152.660   6.6384  152.660   6.6384  ?   ?       ?      ? 
1 1 1   -5    0    8 o   29.246   2.1556   29.246   2.1556  ?   ?       ?      ? 
1 1 1   -5    0    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0   10 o   59.504   3.2426   59.504   3.2426  ?   ?       ?      ? 
1 1 1   -5    0   11 o  224.642   9.4667  ?   ?   224.642   9.4667      ?      ? 
1 1 1   -5    0   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    0   13 f   59.987   4.4274   21.108   7.1780   98.866   5.1851 -77.75821 8.854893 
1 1 1   -5    0   14 o   59.282   2.1119   62.511   2.7611   56.052   3.1964 6.459732 4.223835 
1 1 1   -5    0   15 o  117.709   3.4945  122.774   4.7018  112.643   5.1710 10.13108 6.989002 
1 1 1   -5    0   16 o   83.691   3.3667   89.835   3.8005   77.548   5.5585 12.28651 6.733494 
1 1 1   -5    0   17 o   25.284   2.6273   25.284   2.6273  ?   ?       ?      ? 
1 1 1   -5    0   18 o   13.703   3.3007   12.605   4.2321   14.801   5.0664 -2.195646 6.601429 
1 1 1   -5    0   19 o   89.049   2.8430   68.228   4.4279  109.869   3.5672 -41.64105 5.686099 
1 1 1   -5    0   20 o  117.734   3.8782  118.894   6.1159  116.574   4.7705 2.319252 7.756430 
1 1 1   -5    0   21 o   47.790   1.9827   47.579   2.7751   48.002   2.8325 -0.4228516 3.965345 
1 1 1   -5    0   22 o  157.448   4.4174  150.430   6.1266  164.466   6.3655 -14.03680 8.834853 
1 1 1   -5    0   23 o   22.677   4.7231   22.677   4.7231  ?   ?       ?      ? 
1 1 1   -5    0   24 o   38.080   3.1005   20.880   5.5887   55.280   2.6866 -34.39982 6.200941 
1 1 1   -5    0   25 o   57.982   2.5466   54.946   3.8826   61.018   3.2965 -6.072269 5.093273 
1 1 1   -5    0   26 o   45.992   2.3934   46.409   3.3578   45.575   3.4115 0.8338737 4.786756 
1 1 1   -5    0   27 o   84.404   4.1089   84.404   4.1089  ?   ?       ?      ? 
1 1 1   -5    0   28 o   52.026   2.7157   52.057   3.4883   51.995   4.1631 0.6199265E-01 5.431367 
1 1 1   -5    0   29 f   29.989   3.4732   27.589   5.0904   32.389   4.7266 -4.800383 6.946411 
1 1 1   -5    0   30 o   32.210   3.3592   32.444   4.3477   31.975   5.1219 0.4688530 6.718358 
1 1 1   -5    0   31 o   33.491   3.4977   33.450   4.8070   33.533   5.0821 -0.8229065E-01 6.995354 
1 1 1   -5    0   32 o   35.495   3.4089   37.746   4.3983   33.243   5.2093 4.503002 6.817742 
1 1 1   -5    0   33 o   35.232   4.0026   38.242   4.6120   32.222   6.5431 6.019894 8.005157 
1 1 1   -5    1    1 o   39.175   1.1860   38.444   1.6767   39.906   1.6778 -1.462925 2.371942 
1 1 1   -5    1    2 o  173.745   4.8107  174.309   7.1523  173.180   6.4354 1.128601 9.621324 
1 1 1   -5    1    3 o  208.537   5.7410  212.881   8.2857  204.192   7.9486 8.688812 11.48192 
1 1 1   -5    1    4 o  212.144   8.8563  ?   ?   212.144   8.8563      ?      ? 
1 1 1   -5    1    5 f  174.796   4.7269  173.625   6.9579  175.968   6.4003 -2.342911 9.453876 
1 1 1   -5    1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1    7 o  142.239   5.1486  142.239   5.1486  ?   ?       ?      ? 
1 1 1   -5    1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1   12 o   56.627   3.6663   56.627   3.6663  ?   ?       ?      ? 
1 1 1   -5    1   13 o  161.316   6.6146  161.316   6.6146  ?   ?       ?      ? 
1 1 1   -5    1   14 o  196.157   7.9451  196.157   7.9451  ?   ?       ?      ? 
1 1 1   -5    1   15 o   51.386   3.3745   26.762   5.3047   76.010   4.1723 -49.24773 6.748943 
1 1 1   -5    1   16 o  126.200   4.4143  130.276   5.7861  122.123   6.6682 8.152588 8.828570 
1 1 1   -5    1   17 o  183.859   5.7063  177.224   8.0615  190.493   8.0783 -13.26947 11.41255 
1 1 1   -5    1   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    1   19 o  116.818   3.6046  121.555   4.4589  112.081   5.6649 9.474052 7.209266 
1 1 1   -5    1   20 o   21.618   2.7237   12.505   4.6002   30.731   2.9177 -18.22574 5.447423 
1 1 1   -5    1   21 o   64.264   2.1878   66.959   2.8642   61.569   3.3079 5.390224 4.375577 
1 1 1   -5    1   22 o   35.439   3.0107   14.602   5.4237   56.276   2.6157 -41.67445 6.021458 
1 1 1   -5    1   23 o   91.065   3.2866   85.983   5.2981   96.148   3.8906 -10.16547 6.573148 
1 1 1   -5    1   24 o   29.004   2.7225   23.096   4.5110   34.911   3.0496 -11.81491 5.445093 
1 1 1   -5    1   25 o   39.963   3.1197   13.094   5.4830   66.831   2.9778 -53.73780 6.239486 
1 1 1   -5    1   26 o   49.080   2.3395   50.246   3.5060   47.914   3.0986 2.331596 4.678986 
1 1 1   -5    1   27 o   38.285   2.8271   39.712   3.9298   36.858   4.0655 2.854107 5.654299 
1 1 1   -5    1   28 o   17.512   4.1056   14.415   5.6586   20.610   5.9502 -6.194269 8.211246 
1 1 1   -5    1   29 o   21.711   4.1052   18.593   6.1743   24.828   5.4121 -6.234896 8.210466 
1 1 1   -5    1   30 o   11.074   3.5851   9.9644   4.8067   12.183   5.3206 -2.218155 7.170296 
1 1 1   -5    1   31 o   17.985   4.5543   15.003   6.2880   20.968   6.5900 -5.965085 9.108669 
1 1 1   -5    1   32 o   14.068   4.2824   12.894   5.8874   15.242   6.2205 -2.348471 8.564848 
1 1 1   -5    1   33 o   21.857   4.8040   20.299   6.8900   23.415   6.6963 -3.116293 9.607942 
1 1 1   -5    2    1 o   62.164   1.8827   61.929   2.7880   62.400   2.5310 -0.4711494 3.765481 
1 1 1   -5    2    2 o   67.087   2.0951   65.372   3.0819   68.801   2.8391 -3.428513 4.190300 
1 1 1   -5    2    3 o  212.402   9.0110  ?   ?   212.402   9.0110      ?      ? 
1 1 1   -5    2    4 o  210.598   5.9121  212.273   8.4912  208.923   8.2287 3.349716 11.82424 
1 1 1   -5    2    5 o  224.540   6.6200  224.201   9.4620  224.879   9.2612 -0.6783905 13.24010 
1 1 1   -5    2    6 o  241.926   9.1421  241.926   9.1421  ?   ?       ?      ? 
1 1 1   -5    2    7 o  219.336   9.2266  219.336   9.2266  ?   ?       ?      ? 
1 1 1   -5    2    8 o   47.220   1.3659   46.354   1.8900   48.085   1.9725 -1.731510 2.731870 
1 1 1   -5    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    2   11 o   99.990   4.9516   99.990   4.9516  ?   ?       ?      ? 
1 1 1   -5    2   12 o   98.571   3.5840  104.244   4.4495   92.898   5.6198 11.34571 7.167984 
1 1 1   -5    2   13 o  221.497   10.031  221.497   10.031  ?   ?       ?      ? 
1 1 1   -5    2   14 o   48.810   3.1960   22.952   5.5742   74.667   3.1282 -51.71516 6.392006 
1 1 1   -5    2   15 o   83.169   5.6708   27.762   9.9249  138.577   5.4889 -110.8151 11.34156 
1 1 1   -5    2   16 o  152.650   7.0657  ?   ?   152.650   7.0657      ?      ? 
1 1 1   -5    2   17 o  110.424   3.4285  114.737   4.4813  106.110   5.1899 8.627510 6.856926 
1 1 1   -5    2   18 o  202.781   6.1852  191.381   8.8777  214.181   8.6148 -22.79988 12.37046 
1 1 1   -5    2   19 o   24.699   3.1291   24.699   3.1291  ?   ?       ?      ? 
1 1 1   -5    2   20 o   18.505   3.1785   17.331   4.8829   19.680   4.0705 -2.348759 6.357086 
1 1 1   -5    2   21 o   54.921   2.0691   55.108   2.8060   54.734   3.0415 0.3736229 4.138164 
1 1 1   -5    2   22 f   79.059   2.4235   83.148   3.1318   74.969   3.6993 8.178696 4.846989 
1 1 1   -5    2   23 o   72.498   4.8223   27.376   8.8235  117.620   3.8941 -90.24467 9.644534 
1 1 1   -5    2   24 o  100.742   3.0167  101.134   4.2520  100.349   4.2804 0.7851944 6.033374 
1 1 1   -5    2   25 o   59.714   4.1949   19.531   7.4739   99.898   3.8117 -80.36732 8.389744 
1 1 1   -5    2   26 o   56.998   2.5486   57.393   3.5736   56.603   3.6347 0.7897835 5.097182 
1 1 1   -5    2   27 o   18.496   3.6037   12.377   5.1927   24.615   4.9983 -12.23856 7.207489 
1 1 1   -5    2   28 o   22.322   3.5730   12.930   5.4282   31.715   4.6477 -18.78457 7.146057 
1 1 1   -5    2   29 o   31.967   3.5517   28.651   5.6821   35.282   4.2629 -6.631178 7.103420 
1 1 1   -5    2   30 o   54.696   3.3380   51.046   4.9431   58.346   4.4871 -7.300133 6.676019 
1 1 1   -5    2   31 o   20.084   4.4595   15.818   6.3919   24.350   6.2203 -8.531658 8.918996 
1 1 1   -5    2   32 o   23.709   4.0158   13.993   6.1192   33.426   5.2022 -19.43319 8.031595 
1 1 1   -5    2   33 o   45.319   5.4871   43.147   9.8760   47.490   4.7850 -4.343021 10.97413 
1 1 1   -5    3    1 o  153.165   4.4724  155.296   6.2500  151.033   6.3990 4.262802 8.944788 
1 1 1   -5    3    2 o  239.776   9.6897  ?   ?   239.776   9.6897      ?      ? 
1 1 1   -5    3    3 o  302.602   11.436  302.602   11.436  ?   ?       ?      ? 
1 1 1   -5    3    4 o  101.998   2.7830  102.120   4.1647  101.876   3.6927 0.2442169 5.566035 
1 1 1   -5    3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    3    6 o  233.434   6.7781  231.621   9.7480  235.247   9.4206 -3.625778 13.55620 
1 1 1   -5    3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    3    8 o  145.864   4.2779  145.864   4.2779  ?   ?       ?      ? 
1 1 1   -5    3    9 o  355.985   13.199  355.985   13.199  ?   ?       ?      ? 
1 1 1   -5    3   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    3   11 o   68.477   3.8230   68.477   3.8230  ?   ?       ?      ? 
1 1 1   -5    3   12 o   98.232   3.8428   68.457   5.8849  128.008   4.9432 -59.55083 7.685513 
1 1 1   -5    3   13 o   83.579   2.9392   87.192   3.7448   79.966   4.5313 7.226830 5.878472 
1 1 1   -5    3   14 o   40.736   3.0864   15.596   5.3117   65.877   3.1449 -50.28062 6.172871 
1 1 1   -5    3   15 o  254.721   11.806  254.721   11.806  ?   ?       ?      ? 
1 1 1   -5    3   16 o   81.760   2.8215   95.818   4.0808   67.702   3.8975 28.11545 5.643019 
1 1 1   -5    3   17 o  131.379   4.3759  126.439   6.0196  136.319   6.3529 -9.879715 8.751865 
1 1 1   -5    3   18 o   68.270   5.0346   20.434   8.1420  116.106   5.9243 -95.67107 10.06929 
1 1 1   -5    3   19 o   56.353   1.9773   58.685   2.6841   54.021   2.9042 4.664005 3.954633 
1 1 1   -5    3   20 o  123.696   3.8972  104.006   5.7910  143.386   5.2169 -39.37977 7.794354 
1 1 1   -5    3   21 o   40.196   2.3160   26.805   4.0225   53.587   2.2965 -26.78222 4.631911 
1 1 1   -5    3   22 o  134.184   4.1378  105.242   6.6189  163.125   4.9675 -57.88303 8.275605 
1 1 1   -5    3   23 o   82.049   2.4965   82.221   3.5315   81.878   3.5297 0.3431168 4.993011 
1 1 1   -5    3   24 o   72.190   2.5920   78.504   3.3397   65.875   3.9648 12.62945 5.183951 
1 1 1   -5    3   25 o   22.348   2.7974   10.599   4.6598   34.097   3.0963 -23.49778 5.594723 
1 1 1   -5    3   26 o  101.287   3.7298   98.175   5.1524  104.399   5.3943 -6.224258 7.459619 
1 1 1   -5    3   27 o   50.125   4.0315   16.482   6.7337   83.768   4.4352 -67.28609 8.063099 
1 1 1   -5    3   28 o   41.068   2.6631   39.921   3.8704   42.214   3.6590 -2.293552 5.326150 
1 1 1   -5    3   29 o   22.864   3.7601   15.780   5.9989   29.949   4.5350 -14.16889 7.520166 
1 1 1   -5    3   30 o   13.600   4.0440   15.308   6.1534   11.893   5.2489 3.414750 8.087956 
1 1 1   -5    3   31 o   38.720   3.4753   37.164   5.3659   40.277   4.4178 -3.112373 6.950537 
1 1 1   -5    3   32 o   33.995   3.8270   18.679   6.9783   49.312   3.1444 -30.63335 7.654014 
1 1 1   -5    3   33 o   37.712   5.7792   39.257   10.089   36.167   5.6397 3.090023 11.55832 
1 1 1   -5    4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    4    2 o  211.889   9.0228  ?   ?   211.889   9.0228      ?      ? 
1 1 1   -5    4    3 o  225.098   5.9587  226.729   8.5688  223.467   8.2826 3.262283 11.91748 
1 1 1   -5    4    4 o  207.112   5.8538  208.609   7.8703  205.615   8.6676 2.994522 11.70767 
1 1 1   -5    4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    4    6 f  127.953   3.1078  124.551   3.7210  131.355   4.9788 -6.804230 6.215681 
1 1 1   -5    4    7 o  123.336   2.4845  120.380   3.6386  126.293   3.3840 -5.913383 4.968991 
1 1 1   -5    4    8 o   64.647   1.8243   66.390   2.0532   62.904   3.0160 3.486176 3.648550 
1 1 1   -5    4    9 o  149.544   4.3758  149.544   4.3758  ?   ?       ?      ? 
1 1 1   -5    4   10 o  168.403   9.7424  168.403   9.7424  ?   ?       ?      ? 
1 1 1   -5    4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    4   12 o  197.422   8.0510  197.422   8.0510  ?   ?       ?      ? 
1 1 1   -5    4   13 o  151.028   6.6658  151.028   6.6658  ?   ?       ?      ? 
1 1 1   -5    4   14 o   39.424   2.3833   25.035   3.6503   53.814   3.0651 -28.77900 4.766510 
1 1 1   -5    4   15 o  173.849   7.4390  ?   ?   173.849   7.4390      ?      ? 
1 1 1   -5    4   16 o  146.420   6.8746  ?   ?   146.420   6.8746      ?      ? 
1 1 1   -5    4   17 o   24.135   2.2348   7.9907   3.5976   40.279   2.6523 -32.28807 4.469635 
1 1 1   -5    4   18 o   85.436   3.8814   55.173   5.8138  115.698   5.1439 -60.52439 7.762738 
1 1 1   -5    4   19 o   20.051   2.5115   21.398   3.4558   18.704   3.6454 2.693733 5.023081 
1 1 1   -5    4   20 o   44.161   3.2096   17.993   5.8539   70.329   2.6342 -52.33588 6.419269 
1 1 1   -5    4   21 o   13.308   2.8917   8.4728   3.8508   18.144   4.3150 -9.671005 5.783431 
1 1 1   -5    4   22 o   91.346   2.7730   92.560   3.6187   90.132   4.2028 2.428528 5.546059 
1 1 1   -5    4   23 o   61.767   2.1710   61.897   3.0433   61.636   3.0971 0.2612114 4.342081 
1 1 1   -5    4   24 o   21.592   3.8144   19.378   6.5708   23.807   3.8760 -4.429462 7.628791 
1 1 1   -5    4   25 o   27.001   2.5959   9.0185   4.2025   44.983   3.0487 -35.96498 5.191889 
1 1 1   -5    4   26 o   73.798   2.9072   56.564   4.6236   91.033   3.5255 -34.46845 5.814365 
1 1 1   -5    4   27 o   70.001   2.8171   69.636   4.0284   70.367   3.9390 -0.7314987 5.634129 
1 1 1   -5    4   28 o   19.562   3.6253   13.072   5.5610   26.051   4.6525 -12.97928 7.250546 
1 1 1   -5    4   29 o   56.061   2.9011   56.237   3.9733   55.885   4.2282 0.3525887 5.802147 
1 1 1   -5    4   30 o   22.288   3.3673   11.136   5.1535   33.440   4.3355 -22.30385 6.734605 
1 1 1   -5    4   31 o   20.795   4.4777   22.758   6.5554   18.832   6.1012 3.925625 8.955350 
1 1 1   -5    4   32 o   28.583   3.9973   16.792   6.4990   40.374   4.6557 -23.58233 7.994537 
1 1 1   -5    4   33 o   32.048   4.3347   31.286   6.7538   32.811   5.4355 -1.524651 8.669412 
1 1 1   -5    5    1 o  178.109   7.4822  ?   ?   178.109   7.4822      ?      ? 
1 1 1   -5    5    2 o  274.554   7.7154  275.682   10.353  273.426   11.443 2.255493 15.43087 
1 1 1   -5    5    3 o   95.910   2.5889  100.054   3.4769   91.767   3.8368 8.287491 5.177853 
1 1 1   -5    5    4 o  247.072   6.8482  247.853   9.3470  246.290   10.011 1.563248 13.69638 
1 1 1   -5    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    5    7 o  214.409   5.6271  217.195   6.7070  211.622   9.0373 5.572662 11.25414 
1 1 1   -5    5    8 o  211.620   4.7441  205.096   5.6587  218.144   7.6161 -13.04826 9.488156 
1 1 1   -5    5    9 o  286.532   12.110  286.532   12.110  ?   ?       ?      ? 
1 1 1   -5    5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    5   11 o  199.294   5.1812  207.892   7.6795  190.696   6.9573 17.19623 10.36238 
1 1 1   -5    5   12 o   27.456   1.5354   27.932   1.7758   26.980   2.5052 0.9514847 3.070765 
1 1 1   -5    5   13 o  348.973   13.725  ?   ?   348.973   13.725      ?      ? 
1 1 1   -5    5   14 o  124.299   3.8031  125.795   5.3029  122.803   5.4528 2.992134 7.606215 
1 1 1   -5    5   15 o   37.162   1.8473   38.575   2.5460   35.749   2.6773 2.825600 3.694578 
1 1 1   -5    5   16 o   19.792   2.3390   18.137   3.6528   21.447   2.9224 -3.309956 4.678003 
1 1 1   -5    5   17 o  101.147   6.4863   41.958   11.833  160.336   5.3179 -118.3777 12.97266 
1 1 1   -5    5   18 o   34.704   2.8885   16.078   4.9827   53.330   2.9234 -37.25171 5.776994 
1 1 1   -5    5   19 o   98.264   3.1580   95.109   4.0302  101.419   4.8630 -6.309807 6.315963 
1 1 1   -5    5   20 o   34.165   1.9481   32.590   2.8840   35.740   2.6197 -3.149818 3.896191 
1 1 1   -5    5   21 o   23.584   2.7698   16.467   4.6445   30.701   3.0194 -14.23463 5.539685 
1 1 1   -5    5   22 o   87.983   5.6879   27.151   10.607  148.814   4.1121 -121.6637 11.37576 
1 1 1   -5    5   23 o   85.137   5.4465   23.675   9.9704  146.598   4.3872 -122.9236 10.89290 
1 1 1   -5    5   24 o  100.107   3.6113  100.805   5.6941   99.410   4.4433 1.395378 7.222602 
1 1 1   -5    5   25 o   14.840   3.3644   12.329   4.8381   17.351   4.6764 -5.021744 6.728757 
1 1 1   -5    5   26 o   46.419   3.5511   13.865   6.0077   78.972   3.7878 -65.10683 7.102108 
1 1 1   -5    5   27 o   46.279   3.8369   23.776   6.6385   68.783   3.8495 -45.00624 7.673862 
1 1 1   -5    5   28 o   59.529   2.8114   57.138   4.0428   61.920   3.9079 -4.782730 5.622810 
1 1 1   -5    5   29 o   34.079   3.5324   14.843   6.0595   53.314   3.6323 -38.47091 7.064767 
1 1 1   -5    5   30 f   17.751   4.3960   18.066   6.4834   17.435   5.9383 0.6313343 8.791962 
1 1 1   -5    5   31 o   35.519   3.5324   38.663   5.2308   32.375   4.7486 6.288113 7.064700 
1 1 1   -5    5   32 o   17.465   4.3233   14.028   6.0698   20.902   6.1580 -6.873918 8.646590 
1 1 1   -5    5   33 o   16.065   4.5097   14.370   6.4295   17.761   6.3254 -3.391243 9.019368 
1 1 1   -5    6    1 o  364.511   14.084  364.511   14.084  ?   ?       ?      ? 
1 1 1   -5    6    2 o  217.064   5.9609  209.819   8.9521  224.309   7.8733 -14.49037 11.92176 
1 1 1   -5    6    3 o  337.746   10.120  336.130   14.412  339.361   14.211 -3.230011 20.23951 
1 1 1   -5    6    4 o  292.172   8.3302  291.618   11.987  292.727   11.571 -1.109650 16.66034 
1 1 1   -5    6    5 o  190.879   4.6544  185.560   5.3429  196.199   7.6229 -10.63837 9.308860 
1 1 1   -5    6    6 o  270.553   7.0020  271.607   8.1501  269.499   11.388 2.108124 14.00408 
1 1 1   -5    6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5    6   10 o   98.039   2.5691   99.565   2.7345   96.514   4.3502 3.050720 5.138232 
1 1 1   -5    6   11 o  120.116   3.2521  118.086   3.6534  122.147   5.3813 -4.061111 6.504293 
1 1 1   -5    6   12 o   84.405   2.3602   85.341   2.5602   83.469   3.9657 1.872055 4.720300 
1 1 1   -5    6   13 f  134.196   3.5920  133.957   4.1264  134.435   5.8807 -0.4779205 7.184032 
1 1 1   -5    6   14 o  126.471   4.1390  127.114   5.5965  125.828   6.0994 1.286049 8.277909 
1 1 1   -5    6   15 o   92.852   2.9559  106.429   4.2191   79.274   4.1412 27.15442 5.911876 
1 1 1   -5    6   16 o   91.081   6.2632   29.558   11.258  152.605   5.4917 -123.0465 12.52637 
1 1 1   -5    6   17 f   44.653   1.8379   45.623   2.5261   43.683   2.6703 1.939816 3.675801 
1 1 1   -5    6   18 o   31.685   1.9625   33.061   2.6991   30.308   2.8496 2.753654 3.925000 
1 1 1   -5    6   19 o  122.977   3.6221  125.320   4.7895  120.633   5.4350 4.687042 7.244215 
1 1 1   -5    6   20 o  101.041   6.6271   29.563   12.094  172.518   5.4222 -142.9549 13.25410 
1 1 1   -5    6   21 o   42.842   2.0260   43.637   2.9680   42.048   2.7587 1.589348 4.052091 
1 1 1   -5    6   22 o   93.430   6.0990   29.538   11.406  157.322   4.3232 -127.7836 12.19809 
1 1 1   -5    6   23 o   89.031   3.1047   91.414   4.9733   86.647   3.7178 4.766441 6.209301 
1 1 1   -5    6   24 o   38.356   2.2491   39.357   3.3447   37.356   3.0079 2.000805 4.498298 
1 1 1   -5    6   25 o   40.941   2.4627   43.386   3.4984   38.496   3.4671 4.890892 4.925450 
1 1 1   -5    6   26 o   12.762   3.6003   13.863   5.4696   11.662   4.6832 2.200303 7.200573 
1 1 1   -5    6   27 o   30.663   2.9481   30.724   4.1946   30.603   4.1438 0.1211338 5.896257 
1 1 1   -5    6   28 o   16.337   3.8529   13.089   5.4615   19.584   5.4363 -6.495073 7.705899 
1 1 1   -5    6   29 o   20.728   3.4127   12.389   5.4082   29.066   4.1639 -16.67660 6.825478 
1 1 1   -5    6   30 o   39.174   2.9602   43.012   4.2650   35.335   4.1063 7.676697 5.920453 
1 1 1   -5    6   31 o   12.179   3.7465   13.483   5.6869   10.875   4.8790 2.607700 7.492966 
1 1 1   -5    6   32 o   25.994   4.3795   20.486   7.1818   31.503   5.0142 -11.01759 8.758967 
1 1 1   -5    6   33 o   25.958   4.6293   26.011   7.5113   25.904   5.4133 0.1065407 9.258696 
1 1 1   -5    7    1 o  146.049   4.1340  146.817   5.9663  145.281   5.7238 1.536362 8.267903 
1 1 1   -5    7    2 o  317.380   9.4714  311.493   15.104  323.267   11.432 -11.77432 18.94283 
1 1 1   -5    7    3 o  232.958   8.6181  230.124   14.325  235.791   9.5849 -5.667755 17.23616 
1 1 1   -5    7    4 o  337.598   11.062  335.033   17.050  340.162   14.097 -5.129303 22.12332 
1 1 1   -5    7    5 o  181.930   4.3431  184.763   5.1465  179.097   6.9973 5.666397 8.686128 
1 1 1   -5    7    6 o  149.247   3.6780  146.543   4.2486  151.951   6.0050 -5.407303 7.356026 
1 1 1   -5    7    7 o  295.645   7.2775  292.766   8.4877  298.524   11.824 -5.757965 14.55496 
1 1 1   -5    7    8 f  108.056   2.7578   99.740   3.5270  116.373   4.2406 -16.63313 5.515663 
1 1 1   -5    7    9 o  100.009   2.9493  104.455   3.0022   95.562   5.0775 8.892967 5.898677 
1 1 1   -5    7   10 o   66.605   2.0113   67.823   2.0688   65.387   3.4498 2.435822 4.022542 
1 1 1   -5    7   11 o  156.187   3.5854  151.216   4.3448  161.158   5.7047 -9.941757 7.170858 
1 1 1   -5    7   12 o  212.316   5.9152  212.316   5.9152  ?   ?       ?      ? 
1 1 1   -5    7   13 o  242.255   6.8650  242.255   6.8650  ?   ?       ?      ? 
1 1 1   -5    7   14 o  357.565   11.115  357.565   11.115  ?   ?       ?      ? 
1 1 1   -5    7   15 o  208.938   6.3127  208.938   6.3127  ?   ?       ?      ? 
1 1 1   -5    7   16 o   97.962   3.2923   86.271   4.6255  109.653   4.6863 -23.38191 6.584527 
1 1 1   -5    7   17 o   21.811   4.8793   21.811   4.8793  ?   ?       ?      ? 
1 1 1   -5    7   18 o   78.204   2.6475   79.867   3.2156   76.541   4.2066 3.325790 5.294923 
1 1 1   -5    7   19 o   58.338   2.4562   58.762   4.0485   57.913   2.7825 0.8493271 4.912469 
1 1 1   -5    7   20 o   58.397   4.3067   21.040   7.4997   95.754   4.2364 -74.71348 8.613498 
1 1 1   -5    7   21 o  118.133   3.3960  111.007   5.1685  125.258   4.4067 -14.25057 6.792095 
1 1 1   -5    7   22 f   82.120   5.3599   23.281   9.8048  140.958   4.3335 -117.6770 10.71972 
1 1 1   -5    7   23 o   69.161   2.3417   69.589   3.4312   68.733   3.1877 0.8561401 4.683449 
1 1 1   -5    7   24 o   32.523   3.0993   19.817   5.3913   45.230   3.0589 -25.41226 6.198691 
1 1 1   -5    7   25 o   52.943   3.8410   17.959   7.0468   87.927   3.0586 -69.96811 7.681960 
1 1 1   -5    7   26 o   26.808   3.2041   13.089   5.4241   40.528   3.4125 -27.43919 6.408286 
1 1 1   -5    7   27 o   35.217   3.3026   12.270   5.5020   58.165   3.6546 -45.89558 6.605212 
1 1 1   -5    7   28 o   20.873   4.0427   17.174   6.1981   24.571   5.1920 -7.396387 8.085393 
1 1 1   -5    7   29 o   35.260   3.1165   26.679   5.4782   43.842   2.9732 -17.16306 6.233070 
1 1 1   -5    7   30 o   78.681   3.4642   76.022   5.2902   81.339   4.4741 -5.316177 6.928479 
1 1 1   -5    7   31 o   28.743   3.5700   14.351   6.1084   43.135   3.6968 -28.78375 7.139944 
1 1 1   -5    7   32 o   14.444   3.9688   11.542   5.3168   17.346   5.8938 -5.803619 7.937572 
1 1 1   -5    7   33 o   46.537   3.9909   45.514   6.3076   47.560   4.8912 -2.046009 7.981846 
1 1 1   -5    8    1 o  373.767   13.085  368.083   18.487  379.450   18.523 -11.36694 26.17005 
1 1 1   -5    8    2 o  315.811   9.9922  307.156   16.280  324.467   11.591 -17.31061 19.98448 
1 1 1   -5    8    3 o  300.135   8.3057  301.427   11.005  298.844   12.443 2.583374 16.61139 
1 1 1   -5    8    4 o  190.323   5.4839  190.806   7.9388  189.840   7.5675 0.9662628 10.96771 
1 1 1   -5    8    5 o  126.490   3.0154  119.809   3.6220  133.172   4.8221 -13.36305 6.030857 
1 1 1   -5    8    6 o   77.550   2.2429   76.350   2.3079   78.750   3.8466 -2.400208 4.485815 
1 1 1   -5    8    7 o   70.116   1.8490   69.955   2.1200   70.276   3.0300 -0.3200607 3.698039 
1 1 1   -5    8    8 o  255.689   6.2705  249.589   7.0392  261.788   10.379 -12.19943 12.54098 
1 1 1   -5    8    9 o  145.608   3.6462  146.233   4.0947  144.983   6.0344 1.249146 7.292459 
1 1 1   -5    8   10 o  106.425   2.7727  103.042   3.0366  109.808   4.6402 -6.765656 5.545471 
1 1 1   -5    8   11 o  363.258   8.8285  350.674   10.693  375.842   14.051 -25.16885 17.65709 
1 1 1   -5    8   12 o  338.608   8.0718  325.797   9.6097  351.418   12.972 -25.62158 16.14364 
1 1 1   -5    8   13 o  100.887   2.7020  100.963   3.0770  100.811   4.4424 0.1514969 5.403961 
1 1 1   -5    8   14 o  105.682   3.2642  109.108   4.9088  102.257   4.3040 6.850388 6.528492 
1 1 1   -5    8   15 o  140.922   3.5528  141.935   4.1625  139.908   5.7586 2.026520 7.105533 
1 1 1   -5    8   16 o  104.258   2.7690  104.906   3.8565  103.609   3.9747 1.297165 5.538080 
1 1 1   -5    8   17 f   15.182   2.7419   18.006   3.7839   12.359   3.9692 5.647684 5.483891 
1 1 1   -5    8   18 o   60.812   2.0694   60.392   2.9946   61.232   2.8569 -0.8398056 4.138750 
1 1 1   -5    8   19 o  127.599   3.6870  128.728   4.8848  126.470   5.5241 2.258095 7.374084 
1 1 1   -5    8   20 o  157.969   4.1896  158.149   6.0110  157.790   5.8378 0.3592529 8.379285 
1 1 1   -5    8   21 o   52.921   3.8966   17.156   6.8373   88.686   3.7398 -71.52950 7.793264 
1 1 1   -5    8   22 o  136.124   3.8127  134.508   5.3731  137.741   5.4106 -3.233154 7.625324 
1 1 1   -5    8   23 o   26.544   2.8991   12.200   5.0682   40.889   2.8165 -28.68909 5.798193 
1 1 1   -5    8   24 o   45.363   2.2140   44.418   3.3247   46.308   2.9246 -1.889370 4.427976 
1 1 1   -5    8   25 o   49.160   2.4142   49.897   3.4292   48.423   3.3992 1.473606 4.828456 
1 1 1   -5    8   26 o   94.750   3.9415   73.410   5.9444  116.090   5.1776 -42.67980 7.883089 
1 1 1   -5    8   27 o   41.349   3.3038   29.120   5.6214   53.578   3.4730 -24.45844 6.607653 
1 1 1   -5    8   28 f   19.047   3.8772   12.829   5.6005   25.265   5.3633 -12.43647 7.754403 
1 1 1   -5    8   29 o   13.477   4.0248   14.448   6.1377   12.505   5.2081 1.942886 8.049535 
1 1 1   -5    8   30 o   55.726   2.9656   56.197   4.5071   55.255   3.8555 0.9420319 5.931137 
1 1 1   -5    8   31 o   41.280   3.5221   42.178   5.7987   40.382   3.9996 1.796322 7.044232 
1 1 1   -5    8   32 o   22.426   3.8337   14.030   5.9764   30.823   4.8031 -16.79343 7.667337 
1 1 1   -5    8   33 o   16.314   4.3990   15.618   6.3851   17.011   6.0525 -1.392517 8.797905 
1 1 1   -5    9    1 o  220.030   6.3509  223.340   9.0396  216.721   8.9232 6.619080 12.70186 
1 1 1   -5    9    2 o  178.865   5.7176  171.257   7.3751  186.472   8.7391 -15.21489 11.43523 
1 1 1   -5    9    3 o  133.518   3.8623  134.966   5.5415  132.070   5.3817 2.896088 7.724700 
1 1 1   -5    9    4 o   86.674   2.6888   85.697   3.8083   87.652   3.7966 -1.955551 5.377515 
1 1 1   -5    9    5 o  219.946   6.0718  215.556   6.3828  224.336   10.331 -8.780441 12.14354 
1 1 1   -5    9    6 o  399.787   20.202  ?   ?   399.787   20.202      ?      ? 
1 1 1   -5    9    7 o  336.814   9.7375  337.513   9.9450  336.116   16.744 1.397156 19.47506 
1 1 1   -5    9    8 o  251.723   7.2300  247.106   7.5865  256.340   12.310 -9.233917 14.46004 
1 1 1   -5    9    9 o  141.777   3.8241  138.340   3.8970  145.215   6.5810 -6.875214 7.648292 
1 1 1   -5    9   10 o  189.548   5.5302  189.548   5.5302  ?   ?       ?      ? 
1 1 1   -5    9   11 o  106.590   2.9908  109.956   3.3281  103.223   4.9702 6.733948 5.981544 
1 1 1   -5    9   12 o   52.999   1.6230   53.419   1.8744   52.579   2.6502 0.8405762 3.246025 
1 1 1   -5    9   13 o   18.368   2.0411   20.113   2.4559   16.623   3.2609 3.490019 4.082240 
1 1 1   -5    9   14 o  188.326   5.4652  189.907   8.7001  186.744   6.6169 3.163254 10.93044 
1 1 1   -5    9   15 o  120.853   3.1395  120.912   3.4416  120.794   5.2517 0.1183319 6.278912 
1 1 1   -5    9   16 o  144.120   4.4789  142.248   7.4869  145.993   4.9181 -3.745377 8.957778 
1 1 1   -5    9   17 o  150.573   4.2363  149.187   6.1913  151.959   5.7837 -2.771347 8.472510 
1 1 1   -5    9   18 o  111.390   2.6578  111.797   3.2258  110.984   4.2249 0.8131638 5.315561 
1 1 1   -5    9   19 o   46.052   2.4580   48.886   3.8405   43.218   3.0689 5.668301 4.916082 
1 1 1   -5    9   20 o   56.210   3.8380   17.883   7.1550   94.538   2.7800 -76.65461 7.676092 
1 1 1   -5    9   21 o  117.770   3.4948  118.141   4.9276  117.400   4.9573 0.7412643 6.989668 
1 1 1   -5    9   22 o  127.942   3.4742  131.570   4.7123  124.313   5.1062 7.256866 6.948318 
1 1 1   -5    9   23 o   40.459   2.6683   29.061   4.6846   51.857   2.5560 -22.79553 5.336533 
1 1 1   -5    9   24 o   54.451   4.0953   19.308   7.3358   89.593   3.6430 -70.28529 8.190544 
1 1 1   -5    9   25 o   75.188   2.7346   77.371   3.7146   73.005   4.0142 4.365173 5.469217 
1 1 1   -5    9   26 o  110.131   4.3660  104.695   6.2709  115.567   6.0764 -10.87191 8.731906 
1 1 1   -5    9   27 o   22.897   3.6754   18.732   6.1252   27.063   4.0639 -8.330822 7.350769 
1 1 1   -5    9   28 o   12.997   3.6951   11.215   5.1451   14.779   5.3050 -3.564522 7.390165 
1 1 1   -5    9   29 o   15.496   4.1960   16.155   6.3596   14.837   5.4757 1.317501 8.392068 
1 1 1   -5    9   30 o   42.509   3.0856   42.093   5.0352   42.925   3.5679 -0.8320770 6.171151 
1 1 1   -5    9   31 o   40.873   3.5772   39.792   5.9306   41.954   4.0016 -2.162182 7.154315 
1 1 1   -5    9   32 o   17.407   4.1895   14.470   6.0549   20.344   5.7919 -5.873391 8.379066 
1 1 1   -5    9   33 o   13.924   4.2281   13.202   5.8073   14.646   6.1468 -1.444107 8.456225 
1 1 1   -5   10    1 o  144.593   4.6583  145.066   5.9423  144.121   7.1756 0.9454346 9.316608 
1 1 1   -5   10    2 o   90.759   3.0209   90.210   3.9253   91.308   4.5931 -1.097916 6.041893 
1 1 1   -5   10    3 o  110.801   3.3782  111.704   4.9800  109.899   4.5659 1.805046 6.756349 
1 1 1   -5   10    4 o  259.752   8.6156  262.294   12.819  257.209   11.514 5.084717 17.23113 
1 1 1   -5   10    5 o  327.225   10.148  326.149   11.877  328.301   16.458 -2.151733 20.29656 
1 1 1   -5   10    6 f   91.486   2.4176   90.332   2.7576   92.640   3.9717 -2.308067 4.835111 
1 1 1   -5   10    7 o  158.284   4.2384  146.548   4.7442  170.020   7.0250 -23.47133 8.476883 
1 1 1   -5   10    8 o  264.379   7.5084  262.946   7.0526  265.813   13.258 -2.867462 15.01682 
1 1 1   -5   10    9 o   86.970   2.1280   87.063   2.2758   86.877   3.5965 0.1853561 4.256021 
1 1 1   -5   10   10 f   67.579   1.9961   67.968   2.1056   67.190   3.3919 0.7780304 3.992270 
1 1 1   -5   10   11 o  109.921   3.2869  109.921   3.2869  ?   ?       ?      ? 
1 1 1   -5   10   12 o  173.928   4.2817  176.074   5.0193  171.782   6.9383 4.292892 8.563483 
1 1 1   -5   10   13 o   63.674   2.1079   62.946   3.0753   64.402   2.8836 -1.456398 4.215739 
1 1 1   -5   10   14 o   96.647   2.4385   98.206   2.5444   95.089   4.1607 3.116432 4.877065 
1 1 1   -5   10   15 o   94.361   2.8390   94.959   3.0054   93.763   4.8174 1.196083 5.678053 
1 1 1   -5   10   16 o   21.601   2.1344   17.689   3.2520   25.513   2.7652 -7.824192 4.268703 
1 1 1   -5   10   17 o  119.987   3.0124  121.341   3.6061  118.632   4.8265 2.709106 6.024895 
1 1 1   -5   10   18 o   97.554   2.2113   95.527   2.7739   99.581   3.4446 -4.054497 4.422694 
1 1 1   -5   10   19 o   35.292   1.9314   37.653   2.6722   32.932   2.7895 4.721195 3.862850 
1 1 1   -5   10   20 o   56.797   2.1738   58.017   3.4379   55.578   2.6611 2.439560 4.347540 
1 1 1   -5   10   21 o  113.854   3.2972  109.786   4.8059  117.922   4.5153 -8.135689 6.594347 
1 1 1   -5   10   22 o  104.849   3.0912  105.950   4.1248  103.747   4.6054 2.203415 6.182497 
1 1 1   -5   10   23 o   12.479   3.3769   13.214   5.0407   11.744   4.4949 1.470173 6.753725 
1 1 1   -5   10   24 o   56.695   4.1152   17.337   7.3312   96.053   3.7409 -78.71588 8.230463 
1 1 1   -5   10   25 o   42.584   2.3722   41.136   3.4592   44.033   3.2472 -2.896416 4.744488 
1 1 1   -5   10   26 o   35.291   2.7512   31.058   4.2737   39.523   3.4657 -8.464869 5.502365 
1 1 1   -5   10   27 o   11.517   3.5076   11.004   5.0346   12.029   4.8853 -1.025421 7.015212 
1 1 1   -5   10   28 o   28.925   3.2423   12.505   5.5391   45.345   3.3717 -32.84043 6.484601 
1 1 1   -5   10   29 o   43.047   4.1526   18.515   7.2818   67.579   3.9938 -49.06361 8.305125 
1 1 1   -5   10   30 o   37.490   4.0813   19.063   7.2387   55.916   3.7720 -36.85375 8.162505 
1 1 1   -5   10   31 o   18.832   4.4807   16.817   6.6877   20.847   5.9651 -4.030182 8.961443 
1 1 1   -5   10   32 o   18.893   4.4361   16.351   6.7508   21.435   5.7571 -5.083826 8.872292 
1 1 1   -5   10   33 o   19.468   5.0071   17.915   8.1468   21.021   5.8236 -3.105335 10.01425 
1 1 1   -5   11    1 o  125.283   4.4291  126.421   6.1731  124.145   6.3531 2.275505 8.858269 
1 1 1   -5   11    2 o  203.718   6.7469  208.500   10.609  198.937   8.3380 9.563339 13.49377 
1 1 1   -5   11    3 o   60.159   1.9325   61.449   2.7706   58.868   2.6947 2.581120 3.864913 
1 1 1   -5   11    4 o  116.869   3.8841  113.004   5.0854  120.735   5.8724 -7.730515 7.768280 
1 1 1   -5   11    5 o  100.338   2.8103   98.723   2.9509  101.953   4.7836 -3.230072 5.620577 
1 1 1   -5   11    6 o  100.586   2.8463   98.790   3.1897  102.382   4.7150 -3.591713 5.692540 
1 1 1   -5   11    7 o   22.182   1.7593   24.605   2.0904   19.759   2.8304 4.845175 3.518610 
1 1 1   -5   11    8 o   60.602   1.8164   58.761   2.0102   62.443   3.0259 -3.681892 3.632731 
1 1 1   -5   11    9 o   49.800   1.5093   50.363   1.8596   49.237   2.3776 1.126755 3.018513 
1 1 1   -5   11   10 o  273.549   8.0307  270.420   8.4383  276.677   13.666 -6.257813 16.06148 
1 1 1   -5   11   11 o  164.551   4.6676  164.551   4.6676  ?   ?       ?      ? 
1 1 1   -5   11   12 o   34.296   1.5776   35.173   1.7740   33.419   2.6092 1.754021 3.155133 
1 1 1   -5   11   13 o   18.282   2.1286   18.254   2.9731   18.309   3.0470 -0.5509949E-01 4.257129 
1 1 1   -5   11   14 o   77.637   1.9317   76.169   2.2815   79.105   3.1178 -2.936111 3.863439 
1 1 1   -5   11   15 o  119.303   3.1420  125.306   3.4365  113.300   5.2610 12.00549 6.283921 
1 1 1   -5   11   16 o   87.413   2.6431   93.275   2.6057   81.551   4.5995 11.72386 5.286294 
1 1 1   -5   11   17 o   44.927   1.8381   43.873   2.0534   45.981   3.0492 -2.108429 3.676172 
1 1 1   -5   11   18 o  113.428   2.9346  113.968   3.5788  112.888   4.6517 1.080414 5.869141 
1 1 1   -5   11   19 o  130.900   3.1203  132.047   3.9649  129.752   4.8192 2.294235 6.240586 
1 1 1   -5   11   20 o   38.474   1.8569   41.615   2.2300   35.332   2.9697 6.283619 3.713744 
1 1 1   -5   11   21 o   74.270   2.5317   74.694   3.9225   73.846   3.2018 0.8481445 5.063351 
1 1 1   -5   11   22 o   43.151   1.7631   42.184   2.1977   44.118   2.7577 -1.934383 3.526271 
1 1 1   -5   11   23 o   66.903   5.0274   23.651   8.8139  110.155   4.8388 -86.50370 10.05482 
1 1 1   -5   11   24 o   49.617   2.5135   51.859   3.5626   47.374   3.5465 4.485146 5.026927 
1 1 1   -5   11   25 o   45.397   2.4822   43.297   3.6152   47.497   3.4023 -4.200897 4.964383 
1 1 1   -5   11   26 o   38.644   3.5713   16.237   6.3092   61.052   3.3483 -44.81572 7.142621 
1 1 1   -5   11   27 f   36.881   3.4971   15.416   6.2314   58.346   3.1760 -42.92989 6.994146 
1 1 1   -5   11   28 o   58.111   3.5786   50.592   6.2981   65.630   3.3998 -15.03796 7.157191 
1 1 1   -5   11   29 o   78.773   3.2958   79.934   5.0848   77.612   4.1946 2.321426 6.591669 
1 1 1   -5   11   30 o   31.876   3.3617   13.053   5.8941   50.699   3.2348 -37.64626 6.723375 
1 1 1   -5   11   31 o   25.861   3.6554   12.697   5.9170   39.025   4.2939 -26.32850 7.310839 
1 1 1   -5   11   32 o   20.692   4.0281   12.929   5.9858   28.456   5.3921 -15.52702 8.056272 
1 1 1   -5   12    1 o  244.294   8.8248  243.893   12.470  244.695   12.490 -0.8023376 17.64968 
1 1 1   -5   12    2 o  256.053   7.2117  252.583   9.9828  259.523   10.411 -6.940033 14.42348 
1 1 1   -5   12    3 o  111.136   3.5639  111.930   4.7284  110.341   5.3335 1.588661 7.127703 
1 1 1   -5   12    4 o   76.858   2.7289   76.013   4.1065   77.704   3.5950 -1.690712 5.457713 
1 1 1   -5   12    5 o  103.594   2.5468   96.508   2.7308  110.681   4.2997 -14.17274 5.093597 
1 1 1   -5   12    6 o   47.294   1.6493   45.038   1.7829   49.551   2.7753 -4.513195 3.298619 
1 1 1   -5   12    7 o  118.997   3.3459  119.013   3.6844  118.980   5.5863 0.3345490E-01 6.691894 
1 1 1   -5   12    8 o  145.316   4.0313  144.844   3.7767  145.788   7.1233 -0.9431763 8.062567 
1 1 1   -5   12    9 o  119.207   2.7987  122.363   3.2673  116.051   4.5447 6.312119 5.597325 
1 1 1   -5   12   10 o  178.635   5.0139  175.932   4.6914  181.338   8.8627 -5.406494 10.02778 
1 1 1   -5   12   11 o   34.239   1.8491   34.239   1.8491  ?   ?       ?      ? 
1 1 1   -5   12   12 o  102.322   3.2180  102.322   3.2180  ?   ?       ?      ? 
1 1 1   -5   12   13 o   13.697   2.4531   14.299   3.0861   13.095   3.8141 1.204085 4.906290 
1 1 1   -5   12   14 o   88.397   2.3040   89.310   2.6807   87.484   3.7480 1.825462 4.608001 
1 1 1   -5   12   15 o  143.593   3.5904  142.388   4.1526  144.797   5.8583 -2.408951 7.180822 
1 1 1   -5   12   16 o   86.786   2.5811   86.111   2.7536   87.461   4.3665 -1.349495 5.162215 
1 1 1   -5   12   17 o  104.597   2.4184  104.222   2.9039  104.971   3.8680 -0.7483521 4.836714 
1 1 1   -5   12   18 o  146.343   3.8174  152.035   4.2681  140.650   6.3303 11.38535 7.634749 
1 1 1   -5   12   19 o   95.326   3.0805   97.329   4.3732   93.323   4.3397 4.005524 6.161021 
1 1 1   -5   12   20 o  101.822   2.7626   98.352   3.4096  105.293   4.3477 -6.940903 5.525187 
1 1 1   -5   12   21 o   50.306   1.7930   49.295   2.3295   51.318   2.7262 -2.022537 3.585918 
1 1 1   -5   12   22 o   60.794   2.0685   64.801   2.8860   56.788   2.9640 8.013092 4.136925 
1 1 1   -5   12   23 o   9.4340   2.9355   9.5706   4.1357   9.2974   4.1669 0.2732201 5.870910 
1 1 1   -5   12   24 o   26.572   2.4662   23.801   3.3618   29.342   3.6093 -5.540857 4.932446 
1 1 1   -5   12   25 o   64.991   2.5886   65.635   3.4891   64.347   3.8249 1.287605 5.177204 
1 1 1   -5   12   26 o   18.112   3.9202   18.550   5.9132   17.675   5.1484 0.8748760 7.840401 
1 1 1   -5   12   27 o   30.925   3.1437   31.887   4.6938   29.963   4.1833 1.924370 6.287466 
1 1 1   -5   12   28 o   46.913   2.9511   41.294   4.6452   52.531   3.6410 -11.23694 5.902103 
1 1 1   -5   12   29 o   19.451   4.0259   14.750   6.0366   24.153   5.3285 -9.403247 8.051878 
1 1 1   -5   12   30 o   18.280   3.6357   11.363   5.3213   25.197   4.9556 -13.83395 7.271447 
1 1 1   -5   12   31 o   12.573   3.8061   11.191   5.2366   13.956   5.5247 -2.765098 7.612116 
1 1 1   -5   12   32 o   20.373   4.4459   17.849   7.1984   22.897   5.2198 -5.047255 8.891778 
1 1 1   -5   13    1 o  146.974   4.6593  146.508   5.8193  147.441   7.2783 -0.9331665 9.318700 
1 1 1   -5   13    2 o   48.619   2.1982   50.262   3.0292   46.976   3.1864 3.286953 4.396478 
1 1 1   -5   13    3 o   74.754   2.6056   74.901   3.5742   74.607   3.7925 0.2938919 5.211293 
1 1 1   -5   13    4 o  109.230   3.1184  109.936   4.5477  108.523   4.2679 1.413208 6.236737 
1 1 1   -5   13    5 o  144.807   3.9380  143.169   3.8160  146.446   6.8897 -3.277130 7.875909 
1 1 1   -5   13    6 o  168.210   4.3638  160.199   4.9530  176.220   7.1861 -16.02078 8.727685 
1 1 1   -5   13    7 o  169.358   4.4239  167.493   4.7657  171.223   7.4546 -3.729599 8.847758 
1 1 1   -5   13    8 o  104.277   2.9292  103.512   2.9905  105.043   5.0376 -1.530380 5.858366 
1 1 1   -5   13    9 o  134.411   3.6477  134.073   3.5477  134.749   6.3747 -0.6764374 7.295440 
1 1 1   -5   13   10 o   68.162   2.0533   67.975   2.2635   68.348   3.4265 -0.3730240 4.106578 
1 1 1   -5   13   11 o  204.082   5.6816  202.016   5.9186  206.148   9.7002 -4.131470 11.36329 
1 1 1   -5   13   12 o   34.542   2.0849   34.542   2.0849  ?   ?       ?      ? 
1 1 1   -5   13   13 o  121.863   3.4984  121.863   3.4984  ?   ?       ?      ? 
1 1 1   -5   13   14 o  165.438   4.3633  164.079   4.6277  166.797   7.3984 -2.718613 8.726511 
1 1 1   -5   13   15 o   71.928   1.9762   69.496   2.3595   74.361   3.1710 -4.864983 3.952481 
1 1 1   -5   13   16 o  148.747   4.0714  151.232   4.2619  146.261   6.9384 4.971146 8.142772 
1 1 1   -5   13   17 o   37.670   1.8799   40.406   2.1694   34.935   3.0708 5.471161 3.759828 
1 1 1   -5   13   18 o   95.245   2.4147   93.381   2.8847   97.109   3.8732 -3.728394 4.829447 
1 1 1   -5   13   19 o   85.050   2.7278   85.005   3.6044   85.095   4.0954 -0.9073639E-01 5.455640 
1 1 1   -5   13   20 o  121.914   3.2062  122.236   3.7143  121.592   5.2272 0.6445007 6.412408 
1 1 1   -5   13   21 o   58.764   2.0704   58.650   2.7084   58.878   3.1322 -0.2283936 4.140819 
1 1 1   -5   13   22 o  110.218   3.0043  106.626   3.5237  113.809   4.8669 -7.182938 6.008554 
1 1 1   -5   13   23 o   83.249   2.9120   82.351   4.3921   84.148   3.8248 -1.796364 5.824040 
1 1 1   -5   13   24 o   38.160   2.0387   37.664   2.4563   38.656   3.2545 -0.9918976 4.077350 
1 1 1   -5   13   25 o   37.509   2.1897   35.327   2.7965   39.690   3.3703 -4.362915 4.379475 
1 1 1   -5   13   26 f   42.755   2.4261   41.383   3.5966   44.127   3.2572 -2.743706 4.852273 
1 1 1   -5   13   27 o   14.610   3.6891   13.866   4.9058   15.353   5.5110 -1.487326 7.378186 
1 1 1   -5   13   28 o   26.527   3.1708   31.017   3.2841   22.037   5.4251 8.980284 6.341648 
1 1 1   -5   13   29 o   31.150   3.3302   29.364   5.6274   32.936   3.5629 -3.572481 6.660491 
1 1 1   -5   13   30 o   14.401   4.1158   14.603   6.1499   14.199   5.4715 0.4040289 8.231571 
1 1 1   -5   13   31 o   37.969   3.3479   40.675   4.7384   35.264   4.7308 5.411770 6.695715 
1 1 1   -5   13   32 o   31.375   5.2292   29.963   9.0146   32.788   5.3022 -2.825605 10.45832 
1 1 1   -5   14    1 o  114.106   3.7085  114.699   4.9051  113.514   5.5634 1.184837 7.416965 
1 1 1   -5   14    2 o   35.534   2.2282   38.966   2.6567   32.101   3.5780 6.864914 4.456464 
1 1 1   -5   14    3 o   46.695   2.0273   46.997   3.1255   46.392   2.5829 0.6050949 4.054597 
1 1 1   -5   14    4 o  106.546   3.2080  105.309   4.4141  107.783   4.6563 -2.474136 6.416000 
1 1 1   -5   14    5 f   82.146   2.1565   82.277   2.5326   82.015   3.4911 0.2626266 4.312997 
1 1 1   -5   14    6 o  162.942   4.3709  160.265   4.6729  165.620   7.3882 -5.354767 8.741885 
1 1 1   -5   14    7 o  163.456   4.5237  162.581   4.5689  164.330   7.8090 -1.749634 9.047396 
1 1 1   -5   14    8 o  102.763   2.5514  105.257   3.0343  100.269   4.1026 4.988037 5.102770 
1 1 1   -5   14    9 o   49.160   1.5745   50.018   1.8581   48.301   2.5423 1.717030 3.148962 
1 1 1   -5   14   10 o   55.184   1.8665   53.313   2.1375   57.054   3.0604 -3.740047 3.732976 
1 1 1   -5   14   11 o  124.116   3.1760  126.241   3.5212  121.991   5.2867 4.249733 6.351994 
1 1 1   -5   14   12 f   62.751   1.9984   62.751   1.9984  ?   ?       ?      ? 
1 1 1   -5   14   13 o   28.336   2.3568   28.336   2.3568  ?   ?       ?      ? 
1 1 1   -5   14   14 o   30.307   2.1863   30.307   2.1863  ?   ?       ?      ? 
1 1 1   -5   14   15 o   94.472   2.7743   94.835   2.8095   94.108   4.7847 0.7268066 5.548559 
1 1 1   -5   14   16 o   19.119   2.8634   13.698   4.3802   24.540   3.6891 -10.84257 5.726739 
1 1 1   -5   14   17 o  140.107   3.5640  135.521   4.0954  144.693   5.8339 -9.172058 7.127903 
1 1 1   -5   14   18 o   64.435   2.0858   63.785   2.5189   65.084   3.3252 -1.299149 4.171552 
1 1 1   -5   14   19 o   67.389   2.2978   67.628   3.0963   67.151   3.3960 0.4769363 4.595603 
1 1 1   -5   14   20 o   64.667   2.3253   64.850   3.2651   64.485   3.3116 0.3651276 4.650533 
1 1 1   -5   14   21 o   83.344   2.5907   88.342   3.3488   78.346   3.9537 9.995735 5.181328 
1 1 1   -5   14   22 o   27.488   2.3293   27.382   2.8076   27.594   3.7175 -0.2123604 4.658556 
1 1 1   -5   14   23 o   18.133   3.0647   13.115   4.3498   23.151   4.3185 -10.03545 6.129443 
1 1 1   -5   14   24 o   23.099   2.8136   21.918   3.4973   24.280   4.4083 -2.361431 5.627104 
1 1 1   -5   14   25 o   51.495   2.0240   52.426   2.3489   50.564   3.2967 1.862000 4.047952 
1 1 1   -5   14   26 o   28.986   2.5304   25.940   3.5277   32.031   3.6288 -6.090342 5.060884 
1 1 1   -5   14   27 o   12.676   3.4591   10.829   4.5781   14.522   5.1867 -3.692979 6.918193 
1 1 1   -5   14   28 o   31.023   2.7210   31.701   3.2567   30.345   4.3599 1.356480 5.441966 
1 1 1   -5   14   29 o   22.288   3.4432   18.331   5.0108   26.246   4.7239 -7.914583 6.886487 
1 1 1   -5   14   30 o   23.705   3.4262   20.279   4.8165   27.131   4.8742 -6.852383 6.852499 
1 1 1   -5   14   31 f   23.612   4.4273   15.934   5.8994   31.289   6.6030 -15.35484 8.854555 
1 1 1   -5   15    1 o   57.001   2.4182   57.399   3.4512   56.602   3.3881 0.7970428 4.836319 
1 1 1   -5   15    2 o   61.543   2.3051   65.051   3.0350   58.035   3.4703 7.015648 4.610237 
1 1 1   -5   15    3 o   52.818   2.2156   52.892   3.2278   52.744   3.0357 0.1478195 4.431104 
1 1 1   -5   15    4 o   31.567   2.2346   31.762   3.3609   31.372   2.9460 0.3902473 4.469270 
1 1 1   -5   15    5 o  109.055   3.0801  108.207   3.3246  109.903   5.1860 -1.695282 6.160183 
1 1 1   -5   15    6 o   79.952   2.2976   80.206   2.4081   79.698   3.9137 0.5080948 4.595244 
1 1 1   -5   15    7 o  106.894   3.0712  105.581   3.3505  108.206   5.1481 -2.625046 6.142359 
1 1 1   -5   15    8 f  178.840   4.8168  184.765   4.9537  172.915   8.2623 11.85022 9.633550 
1 1 1   -5   15    9 o  120.748   3.1935  111.368   3.9520  130.127   5.0176 -18.75901 6.387038 
1 1 1   -5   15   10 o   39.658   1.9057   39.287   2.0143   40.028   3.2356 -0.7412262 3.811349 
1 1 1   -5   15   11 o  120.821   3.4095  121.593   3.6846  120.049   5.7378 1.543823 6.818958 
1 1 1   -5   15   12 o  138.583   4.0393  138.583   4.0393  ?   ?       ?      ? 
1 1 1   -5   15   13 o  128.368   3.8078  128.368   3.8078  ?   ?       ?      ? 
1 1 1   -5   15   14 o   73.978   2.5403   73.978   2.5403  ?   ?       ?      ? 
1 1 1   -5   15   15 o   29.736   2.3960   29.736   2.3960  ?   ?       ?      ? 
1 1 1   -5   15   16 o  142.057   4.5551  149.070   4.2662  135.043   8.0496 14.02695 9.110209 
1 1 1   -5   15   17 o   16.116   3.4965   16.075   4.2825   16.157   5.5283 -0.8139610E-01 6.992985 
1 1 1   -5   15   18 o   53.455   1.8904   52.935   2.2797   53.975   3.0161 -1.039906 3.780735 
1 1 1   -5   15   19 o   76.898   2.1003   75.215   2.5367   78.580   3.3482 -3.364967 4.200571 
1 1 1   -5   15   20 o   44.844   1.9890   43.426   2.2237   46.262   3.2985 -2.835636 3.978030 
1 1 1   -5   15   21 o   39.535   1.9522   38.306   2.4017   40.764   3.0782 -2.458714 3.904310 
1 1 1   -5   15   22 o   52.337   1.9045   52.762   2.2296   51.912   3.0883 0.8496704 3.809026 
1 1 1   -5   15   23 o   85.430   2.7980   85.720   3.7786   85.141   4.1277 0.5791473 5.596063 
1 1 1   -5   15   24 o   27.613   2.5091   27.994   2.9337   27.231   4.0713 0.7631130 5.018153 
1 1 1   -5   15   25 o   11.375   3.2532   11.663   4.5494   11.087   4.6514 0.5757313 6.506382 
1 1 1   -5   15   26 o   19.903   3.3962   17.694   4.6460   22.111   4.9550 -4.416838 6.792428 
1 1 1   -5   15   27 o   12.235   3.5021   11.561   4.7455   12.908   5.1516 -1.347419 7.004217 
1 1 1   -5   15   28 o   38.996   2.5215   34.202   3.5674   43.790   3.5645 -9.588402 5.043063 
1 1 1   -5   15   29 o   14.081   3.8904   13.775   5.5343   14.388   5.4691 -0.6125364 7.780728 
1 1 1   -5   15   30 o   17.057   3.9725   17.605   5.8955   16.509   5.3258 1.096081 7.944921 
1 1 1   -5   15   31 o   11.979   3.6339   13.209   5.4948   10.748   4.7569 2.460899 7.267810 
1 1 1   -5   16    1 o  106.263   3.5752  106.397   5.1118  106.129   4.9999 0.2677002 7.150475 
1 1 1   -5   16    2 o   30.724   2.3912   32.082   3.5585   29.367   3.1952 2.715715 4.782488 
1 1 1   -5   16    3 o   19.289   3.9442   17.357   5.8348   21.221   5.3086 -3.864368 7.888316 
1 1 1   -5   16    4 o  126.278   4.0508  123.361   5.9360  129.195   5.5135 -5.834251 8.101555 
1 1 1   -5   16    5 o   64.609   2.0556   63.137   2.2499   66.082   3.4408 -2.944244 4.111132 
1 1 1   -5   16    6 o  141.233   3.5063  143.461   3.9386  139.005   5.8022 4.456161 7.012646 
1 1 1   -5   16    7 o  189.922   5.3128  187.308   5.8833  192.536   8.8482 -5.228394 10.62563 
1 1 1   -5   16    8 o  205.622   5.7566  205.924   5.9888  205.320   9.8331 0.6039124 11.51327 
1 1 1   -5   16    9 o   74.255   2.1882   72.959   2.3377   75.551   3.6998 -2.591545 4.376397 
1 1 1   -5   16   10 o   48.863   1.8505   48.913   1.9314   48.813   3.1572 0.1005211 3.701064 
1 1 1   -5   16   11 o   40.327   1.9890   39.634   2.2035   41.019   3.3120 -1.385666 3.977993 
1 1 1   -5   16   12 o  101.110   2.9310  102.775   3.2245   99.446   4.8954 3.329224 5.861923 
1 1 1   -5   16   13 f   78.504   2.6995   78.504   2.6995  ?   ?       ?      ? 
1 1 1   -5   16   14 o   64.572   2.1765   64.572   2.1765  ?   ?       ?      ? 
1 1 1   -5   16   15 o   49.210   2.2162   49.210   2.2162  ?   ?       ?      ? 
1 1 1   -5   16   16 o   47.124   2.1987   47.124   2.1987  ?   ?       ?      ? 
1 1 1   -5   16   17 o   95.182   3.4729   95.182   3.4729  ?   ?       ?      ? 
1 1 1   -5   16   18 o   59.043   1.8750   58.473   2.2629   59.614   2.9904 -1.141102 3.750059 
1 1 1   -5   16   19 o   71.596   2.0816   67.922   2.6368   75.269   3.2217 -7.346756 4.163151 
1 1 1   -5   16   20 o   23.068   2.7263   25.116   2.9821   21.020   4.5650 4.096287 5.452675 
1 1 1   -5   16   21 o   11.597   3.2844   9.5320   4.1218   13.662   5.1145 -4.130424 6.568706 
1 1 1   -5   16   22 o   54.008   2.0408   53.969   2.7933   54.047   2.9760 -0.7809448E-01 4.081602 
1 1 1   -5   16   23 o   31.338   2.1965   31.755   2.6740   30.922   3.4854 0.8330307 4.392963 
1 1 1   -5   16   24 f   22.533   2.9681   24.910   3.1436   20.156   5.0354 4.754206 5.936131 
1 1 1   -5   16   25 o   30.514   2.3560   31.358   2.6938   29.669   3.8661 1.688898 4.712087 
1 1 1   -5   16   26 o   23.239   3.0132   19.287   4.2469   27.191   4.2758 -7.904650 6.026489 
1 1 1   -5   16   27 o   33.240   3.0733   25.752   4.9545   40.728   3.6378 -14.97605 6.146616 
1 1 1   -5   16   28 o   37.379   2.6753   29.480   4.3584   45.278   3.1037 -15.79746 5.350556 
1 1 1   -5   16   29 o   29.413   3.5031   30.404   5.7111   28.422   4.0583 1.982025 7.006135 
1 1 1   -5   16   30 o   25.472   4.0977   23.757   6.2981   27.187   5.2440 -3.430706 8.195464 
1 1 1   -5   17    1 o   30.546   2.7287   29.500   4.4496   31.591   3.1598 -2.090559 5.457347 
1 1 1   -5   17    2 o   86.221   2.6174   86.203   3.6684   86.240   3.7343 -0.3725433E-01 5.234723 
1 1 1   -5   17    3 o  156.494   4.4887  158.716   6.3396  154.273   6.3563 4.442886 8.977310 
1 1 1   -5   17    4 o   80.700   2.0720   80.843   2.4342   80.558   3.3537 0.2853775 4.144015 
1 1 1   -5   17    5 o   68.255   1.9656   68.140   2.1821   68.370   3.2701 -0.2298279 3.931247 
1 1 1   -5   17    6 o   93.312   2.6376   93.153   2.8276   93.471   4.4535 -0.3182907 5.275298 
1 1 1   -5   17    7 o   73.012   2.0673   69.790   2.4836   76.234   3.3055 -6.443382 4.134588 
1 1 1   -5   17    8 o   50.348   1.9730   50.964   2.1140   49.732   3.3318 1.232182 3.945904 
1 1 1   -5   17    9 o   67.069   1.8595   67.198   2.2103   66.940   2.9909 0.2578812 3.719038 
1 1 1   -5   17   10 o   50.580   1.8363   51.632   2.0251   49.527   3.0639 2.104256 3.672645 
1 1 1   -5   17   11 o   56.705   1.8185   58.135   2.0940   55.275   2.9737 2.859570 3.636992 
1 1 1   -5   17   12 o   74.983   2.2597   76.590   2.4648   73.375   3.7882 3.215080 4.519442 
1 1 1   -5   17   13 o   71.468   2.3422   71.468   2.3422  ?   ?       ?      ? 
1 1 1   -5   17   14 o   90.036   2.7143   90.036   2.7143  ?   ?       ?      ? 
1 1 1   -5   17   15 o   41.608   2.3499   41.608   2.3499  ?   ?       ?      ? 
1 1 1   -5   17   16 o   55.080   2.2489   55.080   2.2489  ?   ?       ?      ? 
1 1 1   -5   17   17 o   97.585   3.0966   97.585   3.0966  ?   ?       ?      ? 
1 1 1   -5   17   18 o   86.139   3.1062   86.139   3.1062  ?   ?       ?      ? 
1 1 1   -5   17   19 o   49.956   2.0479   52.782   2.3533   47.131   3.3524 5.651760 4.095890 
1 1 1   -5   17   20 o   47.559   2.0966   42.710   2.6240   52.408   3.2708 -9.697430 4.193295 
1 1 1   -5   17   21 o   36.408   2.1109   33.314   2.7591   39.502   3.1956 -6.188705 4.221867 
1 1 1   -5   17   22 o   29.205   2.4437   30.045   2.7771   28.365   4.0218 1.679134 4.887430 
1 1 1   -5   17   23 o   29.421   2.5277   28.338   2.9369   30.504   4.1148 -2.165985 5.055440 
1 1 1   -5   17   24 o   35.882   2.2860   30.232   3.0253   41.533   3.4278 -11.30086 4.571907 
1 1 1   -5   17   25 o   26.657   3.0901   15.197   5.3513   38.117   3.0917 -22.92028 6.180156 
1 1 1   -5   17   26 o   22.325   3.4547   22.074   4.9320   22.576   4.8390 -0.5017033 6.909449 
1 1 1   -5   17   27 o   35.035   2.6228   37.715   3.4163   32.355   3.9805 5.360538 5.245522 
1 1 1   -5   17   28 o   28.369   3.2438   31.444   3.8520   25.294   5.2201 6.149553 6.487500 
1 1 1   -5   17   29 o   22.150   3.7850   24.156   5.3305   20.143   5.3752 4.013643 7.570089 
1 1 1   -5   17   30 o   23.284   3.8296   20.153   5.8631   26.415   4.9282 -6.261106 7.659170 
1 1 1   -5   18    1 o   61.599   2.3307   61.432   3.5285   61.765   3.0462 -0.3330803 4.661456 
1 1 1   -5   18    2 o  113.254   3.5122  111.836   4.7539  114.671   5.1714 -2.834953 7.024411 
1 1 1   -5   18    3 o  132.992   3.9779  131.935   5.6431  134.049   5.6080 -2.113785 7.955754 
1 1 1   -5   18    4 o   58.243   1.8697   55.930   2.1889   60.555   3.0318 -4.624622 3.739392 
1 1 1   -5   18    5 o   33.061   2.2044   32.063   2.4127   34.060   3.6899 -1.996792 4.408704 
1 1 1   -5   18    6 o   13.381   3.5069   12.998   4.3652   13.765   5.4898 -0.7668953 7.013772 
1 1 1   -5   18    7 o   68.127   2.1270   68.733   2.3079   67.522   3.5736 1.210297 4.254029 
1 1 1   -5   18    8 f   79.968   2.4091   81.010   2.4944   78.925   4.1223 2.084862 4.818267 
1 1 1   -5   18    9 f  101.424   2.4913  102.422   2.8518  100.426   4.0859 1.996010 4.982696 
1 1 1   -5   18   10 o   67.877   2.1481   67.669   2.3437   68.085   3.6007 -0.4152756 4.296300 
1 1 1   -5   18   11 o   96.440   2.6078   92.986   3.0632   99.893   4.2214 -6.906532 5.215651 
1 1 1   -5   18   12 o   53.558   1.8463   54.551   2.0679   52.565   3.0593 1.986515 3.692589 
1 1 1   -5   18   13 o   16.697   4.3015   16.697   4.3015  ?   ?       ?      ? 
1 1 1   -5   18   14 o   31.836   2.4906   31.836   2.4906  ?   ?       ?      ? 
1 1 1   -5   18   15 o   60.227   2.5163   60.227   2.5163  ?   ?       ?      ? 
1 1 1   -5   18   16 o   37.543   2.2851   37.543   2.2851  ?   ?       ?      ? 
1 1 1   -5   18   17 o   19.392   3.7256   19.392   3.7256  ?   ?       ?      ? 
1 1 1   -5   18   18 o   30.051   2.9351   30.051   2.9351  ?   ?       ?      ? 
1 1 1   -5   18   19 o   65.939   2.5943   65.939   2.5943  ?   ?       ?      ? 
1 1 1   -5   18   20 o   32.421   2.5309   30.403   3.0535   34.439   4.0370 -4.036369 5.061714 
1 1 1   -5   18   21 o   14.601   3.5830   12.585   4.7935   16.617   5.3267 -4.031611 7.165919 
1 1 1   -5   18   22 o   9.9932   3.2312   9.6657   4.6085   10.321   4.5304 -0.6549044 6.462416 
1 1 1   -5   18   23 o   31.972   2.7132   30.839   3.8685   33.105   3.8052 -2.265968 5.426354 
1 1 1   -5   18   24 o   18.109   3.7685   19.538   5.2260   16.680   5.4309 2.858185 7.536935 
1 1 1   -5   18   25 o   12.993   3.6334   11.278   4.8820   14.709   5.3826 -3.430999 7.266768 
1 1 1   -5   18   26 o   14.079   3.7936   12.837   5.2189   15.321   5.5070 -2.484788 7.587107 
1 1 1   -5   18   27 o   13.316   3.7155   15.355   5.6274   11.276   4.8530 4.079693 7.431013 
1 1 1   -5   18   28 o   13.922   4.1350   13.616   5.4361   14.227   6.2323 -0.6111794 8.269987 
1 1 1   -5   18   29 o   18.967   3.6884   14.183   5.4792   23.750   4.9392 -9.567415 7.376821 
1 1 1   -5   19    1 o   52.308   2.2503   54.048   3.1143   50.568   3.2491 3.479431 4.500598 
1 1 1   -5   19    2 o   47.321   2.2993   47.447   3.3075   47.194   3.1948 0.2532921 4.598518 
1 1 1   -5   19    3 o   77.312   2.8045   76.763   3.9134   77.862   4.0182 -1.099205 5.609013 
1 1 1   -5   19    4 o   83.134   2.2992   84.420   2.6363   81.849   3.7676 2.571480 4.598402 
1 1 1   -5   19    5 o   93.535   2.6469   95.001   3.0625   92.069   4.3180 2.931488 5.293794 
1 1 1   -5   19    6 o   20.777   2.9917   23.021   3.2882   18.533   4.9988 4.488247 5.983352 
1 1 1   -5   19    7 o   78.834   2.2883   79.747   2.6166   77.922   3.7549 1.824715 4.576646 
1 1 1   -5   19    8 o   17.490   3.1352   17.915   3.9220   17.066   4.8924 0.8493347 6.270385 
1 1 1   -5   19    9 f   24.370   2.7150   25.921   2.8516   22.819   4.6210 3.101271 5.430021 
1 1 1   -5   19   10 o   51.515   1.9087   50.199   2.1318   52.831   3.1668 -2.631493 3.817480 
1 1 1   -5   19   11 f   72.064   2.1752   73.152   2.3730   70.976   3.6461 2.176292 4.350334 
1 1 1   -5   19   12 f   74.754   2.0729   76.110   2.3039   73.397   3.4467 2.713768 4.145795 
1 1 1   -5   19   13 o   31.970   2.5667   31.970   2.5667  ?   ?       ?      ? 
1 1 1   -5   19   14 o   25.659   3.0827   25.659   3.0827  ?   ?       ?      ? 
1 1 1   -5   19   15 o   45.937   2.2185   45.937   2.2185  ?   ?       ?      ? 
1 1 1   -5   19   16 o   8.2625   3.7831   8.2625   3.7831  ?   ?       ?      ? 
1 1 1   -5   19   17 o   10.069   4.2414   10.069   4.2414  ?   ?       ?      ? 
1 1 1   -5   19   18 o   8.9858   4.0661   8.9858   4.0661  ?   ?       ?      ? 
1 1 1   -5   19   19 o   49.232   2.3960   49.232   2.3960  ?   ?       ?      ? 
1 1 1   -5   19   20 o   57.649   3.0065   57.649   3.0065  ?   ?       ?      ? 
1 1 1   -5   19   21 f   49.796   2.3396   50.814   2.8616   48.779   3.7023 2.035221 4.679295 
1 1 1   -5   19   22 f   14.625   3.8113   14.704   5.4262   14.547   5.3535 0.1565008 7.622560 
1 1 1   -5   19   23 o   16.348   3.6376   15.723   4.7959   16.973   5.4707 -1.250536 7.275253 
1 1 1   -5   19   24 o   13.038   3.5470   13.865   5.0399   12.211   4.9923 1.654228 7.093923 
1 1 1   -5   19   25 o   31.064   2.5916   30.992   3.0781   31.136   4.1703 -0.1436253 5.183260 
1 1 1   -5   19   26 o   19.560   3.5252   20.445   4.4049   18.674   5.5050 1.770817 7.050349 
1 1 1   -5   19   27 f   26.224   3.2859   25.017   4.7627   27.431   4.5283 -2.414577 6.571790 
1 1 1   -5   19   28 o   12.361   3.7259   11.397   5.0351   13.325   5.4932 -1.927842 7.451724 
1 1 1   -5   20    1 o   54.824   2.8921   54.431   3.6977   55.218   4.4479 -0.7864380 5.784167 
1 1 1   -5   20    2 o   68.355   3.4686   70.531   3.9616   66.179   5.6948 4.352005 6.937241 
1 1 1   -5   20    3 o   60.651   1.9306   61.777   2.1798   59.525   3.1871 2.252117 3.861280 
1 1 1   -5   20    4 o   38.978   2.0509   40.149   2.2192   37.807   3.4495 2.342106 4.101717 
1 1 1   -5   20    5 o   32.234   2.2656   33.350   2.3674   31.118   3.8637 2.231993 4.531291 
1 1 1   -5   20    6 o   53.666   1.9858   53.721   2.2187   53.611   3.2940 0.1100883 3.971523 
1 1 1   -5   20    7 o   27.647   2.5567   27.276   2.9181   28.019   4.1990 -0.7430668 5.113454 
1 1 1   -5   20    8 o   23.128   3.0391   25.702   2.9323   20.553   5.3240 5.149271 6.078116 
1 1 1   -5   20    9 o   27.136   2.5065   26.077   2.9596   28.195   4.0461 -2.118067 5.012972 
1 1 1   -5   20   10 o   65.588   2.0931   67.713   2.2470   63.464   3.5321 4.248745 4.186258 
1 1 1   -5   20   11 o   83.353   2.4520   84.363   2.6743   82.343   4.1107 2.019310 4.904043 
1 1 1   -5   20   12 o   80.505   2.4209   80.266   2.7642   80.744   3.9752 -0.4781876 4.841817 
1 1 1   -5   20   13 o   37.298   2.4404   37.298   2.4404  ?   ?       ?      ? 
1 1 1   -5   20   14 o   57.744   2.3433   57.744   2.3433  ?   ?       ?      ? 
1 1 1   -5   20   15 o   41.095   2.4210   41.095   2.4210  ?   ?       ?      ? 
1 1 1   -5   20   16 o   42.079   2.7324   42.079   2.7324  ?   ?       ?      ? 
1 1 1   -5   20   17 o   21.745   4.4710   21.745   4.4710  ?   ?       ?      ? 
1 1 1   -5   20   18 o   25.199   3.7458   25.199   3.7458  ?   ?       ?      ? 
1 1 1   -5   20   19 o   17.153   5.3142   17.153   5.3142  ?   ?       ?      ? 
1 1 1   -5   20   20 o   53.300   3.0088   53.300   3.0088  ?   ?       ?      ? 
1 1 1   -5   20   21 o   52.081   2.4514   52.081   2.4514  ?   ?       ?      ? 
1 1 1   -5   20   22 o   17.294   4.5467   17.294   4.5467  ?   ?       ?      ? 
1 1 1   -5   20   23 f   25.684   3.4174   16.968   5.6213   34.399   3.8879 -17.43106 6.834850 
1 1 1   -5   20   24 o   19.828   3.2925   12.302   5.1420   27.353   4.1137 -15.05064 6.585005 
1 1 1   -5   20   25 o   14.898   3.8932   13.446   5.4751   16.350   5.5363 -2.903728 7.786313 
1 1 1   -5   20   26 o   12.530   3.7034   12.009   5.1465   13.051   5.3266 -1.041496 7.406720 
1 1 1   -5   20   27 o   26.698   3.0570   27.093   3.4434   26.302   5.0521 0.7906475 6.113959 
1 1 1   -5   21    1 o   21.020   5.0884   16.849   7.3980   25.190   6.9882 -8.341122 10.17672 
1 1 1   -5   21    2 o   62.061   3.4604   62.793   6.1076   61.329   3.2549 1.464123 6.920805 
1 1 1   -5   21    3 o   57.012   2.6609   56.355   2.2595   57.670   4.8184 -1.314484 5.321843 
1 1 1   -5   21    4 o   38.245   3.1648   39.855   2.6870   36.635   5.7310 3.219440 6.329619 
1 1 1   -5   21    5 o   10.363   3.1657   10.802   4.5272   9.9244   4.4262 0.8777113 6.331431 
1 1 1   -5   21    6 o   14.248   4.0377   13.060   4.7629   15.437   6.5212 -2.377220 8.075317 
1 1 1   -5   21    7 o   70.396   2.7665   70.380   2.3800   70.413   4.9950 -0.3289795E-01 5.533005 
1 1 1   -5   21    8 o   71.911   2.9489   72.057   2.7093   71.764   5.2386 0.2934341 5.897771 
1 1 1   -5   21    9 o   39.174   3.0012   33.997   3.1135   44.351   5.1319 -10.35377 6.002490 
1 1 1   -5   21   10 o   42.551   2.9475   41.882   2.3686   43.219   5.3983 -1.336838 5.895043 
1 1 1   -5   21   11 o   20.452   4.3244   16.902   4.7967   24.002   7.1967 -7.099424 8.648754 
1 1 1   -5   21   12 o   15.838   3.4019   14.414   4.5788   17.261   5.0325 -2.846488 6.803797 
1 1 1   -5   21   13 o   12.980   3.5558   14.397   5.1752   11.564   4.8776 2.832832 7.111548 
1 1 1   -5   21   14 f   33.045   2.8630   33.045   2.8630  ?   ?       ?      ? 
1 1 1   -5   21   15 o   20.750   4.6760   20.750   4.6760  ?   ?       ?      ? 
1 1 1   -5   21   16 o   36.481   2.5407   36.481   2.5407  ?   ?       ?      ? 
1 1 1   -5   21   17 o   30.438   3.6082   30.438   3.6082  ?   ?       ?      ? 
1 1 1   -5   21   18 o   38.150   3.0954   38.150   3.0954  ?   ?       ?      ? 
1 1 1   -5   21   19 o   24.724   3.3616   24.724   3.3616  ?   ?       ?      ? 
1 1 1   -5   21   20 o   12.180   5.1112   12.180   5.1112  ?   ?       ?      ? 
1 1 1   -5   21   21 o   21.060   5.4741   21.060   5.4741  ?   ?       ?      ? 
1 1 1   -5   21   22 o   15.301   5.5687   15.301   5.5687  ?   ?       ?      ? 
1 1 1   -5   21   23 o   24.934   5.1524   24.934   5.1524  ?   ?       ?      ? 
1 1 1   -5   21   24 o   13.862   4.0083   12.400   5.2227   15.325   6.0819 -2.925364 8.016630 
1 1 1   -5   21   25 o   13.837   4.2141   13.567   5.4732   14.107   6.4093 -0.5397882 8.428283 
1 1 1   -5   21   26 o   14.591   4.4196   10.304   4.7487   18.878   7.4554 -8.573552 8.839253 
1 1 1   -5   22    1 o   23.509   4.8503   21.687   6.7066   25.330   7.0088 -3.643166 9.700594 
1 1 1   -5   22    2 o   40.252   3.0906   39.623   2.9736   40.881   5.4190 -1.258049 6.181211 
1 1 1   -5   22    3 o   53.096   2.8859   53.835   2.6060   52.356   5.1499 1.478539 5.771747 
1 1 1   -5   22    4 o   24.709   2.7665   27.223   3.1042   22.196   4.5802 5.027349 5.533008 
1 1 1   -5   22    5 o   47.033   2.6552   43.488   2.9101   50.577   4.4420 -7.088562 5.310356 
1 1 1   -5   22    6 o   37.804   3.1427   35.602   3.0945   40.006   5.4710 -4.404785 6.285492 
1 1 1   -5   22    7 o   52.478   2.0014   53.850   2.3205   51.105   3.2616 2.744171 4.002845 
1 1 1   -5   22    8 o   61.105   2.8111   61.602   2.6202   60.609   4.9743 0.9926720 5.622181 
1 1 1   -5   22    9 o   14.058   4.3063   14.008   5.8841   14.108   6.2891 -0.9996414E-01 8.612525 
1 1 1   -5   22   10 o   52.170   3.0336   53.790   2.8731   50.550   5.3438 3.239841 6.067190 
1 1 1   -5   22   11 o   43.619   3.0993   41.498   2.8563   45.741   5.5014 -4.243176 6.198671 
1 1 1   -5   22   12 o   25.694   2.6636   24.101   3.6419   27.286   3.8879 -3.185366 5.327209 
1 1 1   -5   22   13 o   32.801   2.4529   33.047   3.4498   32.555   3.4880 0.4918709 4.905881 
1 1 1   -5   22   14 o   32.136   3.4339   32.136   3.4339  ?   ?       ?      ? 
1 1 1   -5   22   15 o   18.175   5.4876   18.175   5.4876  ?   ?       ?      ? 
1 1 1   -5   22   16 o   34.137   3.2938   34.137   3.2938  ?   ?       ?      ? 
1 1 1   -5   22   17 o   61.224   2.7345   61.224   2.7345  ?   ?       ?      ? 
1 1 1   -5   22   18 o   29.978   3.6660   29.978   3.6660  ?   ?       ?      ? 
1 1 1   -5   22   19 o   38.602   3.1821   38.602   3.1821  ?   ?       ?      ? 
1 1 1   -5   22   20 o   16.006   6.2428   16.006   6.2428  ?   ?       ?      ? 
1 1 1   -5   22   21 o   16.033   5.5576   16.033   5.5576  ?   ?       ?      ? 
1 1 1   -5   22   22 o   11.760   5.2045   11.760   5.2045  ?   ?       ?      ? 
1 1 1   -5   22   23 o   15.872   5.3173   15.872   5.3173  ?   ?       ?      ? 
1 1 1   -5   22   24 o   16.875   4.7979   16.875   4.7979  ?   ?       ?      ? 
1 1 1   -5   22   25 o   25.120   3.8204   25.120   3.8204  ?   ?       ?      ? 
1 1 1   -5   23    1 o   36.326   3.8167   42.227   6.6131   30.424   3.8125 11.80331 7.633382 
1 1 1   -5   23    2 o   23.812   4.0992   23.490   3.8619   24.135   7.2318 -0.6440296 8.198352 
1 1 1   -5   23    3 o   32.311   2.5794   33.417   3.1898   31.204   4.0545 2.213310 5.158871 
1 1 1   -5   23    4 o   23.760   4.1943   21.679   4.5233   25.841   7.0646 -4.161982 8.388639 
1 1 1   -5   23    5 o   45.953   2.1074   47.845   2.4786   44.061   3.4089 3.783535 4.214768 
1 1 1   -5   23    6 o   31.414   3.7338   32.977   3.3572   29.851   6.6703 3.125597 7.467552 
1 1 1   -5   23    7 o   49.420   2.8748   49.157   2.5222   49.682   5.1668 -0.5250282 5.749503 
1 1 1   -5   23    8 o   24.378   3.2278   21.667   4.6764   27.090   4.4504 -5.423397 6.455588 
1 1 1   -5   23    9 o   42.566   3.0517   43.356   2.8365   41.775   5.4042 1.581089 6.103332 
1 1 1   -5   23   10 o   51.974   2.9005   50.921   2.8633   53.027   5.0451 -2.105949 5.801007 
1 1 1   -5   23   11 o   21.294   4.3815   20.801   4.5765   21.787   7.4731 -0.9859200 8.763087 
1 1 1   -5   23   12 o   35.688   2.3220   35.018   3.2083   36.358   3.3575 -1.339973 4.643961 
1 1 1   -5   23   13 o   45.447   3.2672   46.926   2.6677   43.969   5.9650 2.957832 6.534322 
1 1 1   -5   23   14 o   51.109   3.0307   51.109   3.0307  ?   ?       ?      ? 
1 1 1   -5   23   15 o   13.704   5.4635   13.704   5.4635  ?   ?       ?      ? 
1 1 1   -5   23   16 o   28.907   3.9279   28.907   3.9279  ?   ?       ?      ? 
1 1 1   -5   23   17 o   23.924   4.6483   23.924   4.6483  ?   ?       ?      ? 
1 1 1   -5   23   18 f   22.117   5.0737   22.117   5.0737  ?   ?       ?      ? 
1 1 1   -5   23   19 o   11.673   4.5844   11.673   4.5844  ?   ?       ?      ? 
1 1 1   -5   23   20 o   10.569   4.4974   10.569   4.4974  ?   ?       ?      ? 
1 1 1   -5   23   21 o   34.797   3.6778   34.797   3.6778  ?   ?       ?      ? 
1 1 1   -5   23   22 o   36.831   3.8387   36.831   3.8387  ?   ?       ?      ? 
1 1 1   -5   23   23 o   34.146   4.0209   34.146   4.0209  ?   ?       ?      ? 
1 1 1   -5   24    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   24    2 o   43.706   3.1678   45.603   2.9066   41.809   5.6296 3.794224 6.335682 
1 1 1   -5   24    3 o   30.800   3.8738   32.891   3.3064   28.709   7.0065 4.181551 7.747515 
1 1 1   -5   24    4 f   12.758   3.5841   13.813   5.1787   11.704   4.9562 2.109381 7.168205 
1 1 1   -5   24    5 o   13.011   3.9378   12.443   4.8870   13.578   6.1759 -1.135287 7.875579 
1 1 1   -5   24    6 o   13.811   3.7993   13.396   5.2817   14.226   5.4629 -0.8297920 7.598662 
1 1 1   -5   24    7 f   22.181   4.3109   22.675   4.6294   21.687   7.2736 0.9877720 8.621847 
1 1 1   -5   24    8 o   31.305   3.8515   32.515   3.5408   30.094   6.8411 2.420809 7.703069 
1 1 1   -5   24    9 o   55.961   2.1574   57.424   2.7795   54.498   3.3003 2.926010 4.314843 
1 1 1   -5   24   10 o   21.199   4.4150   22.274   4.7498   20.124   7.4436 2.149334 8.829963 
1 1 1   -5   24   11 o   15.486   4.2014   15.356   5.0488   15.616   6.7169 -0.2593260 8.402808 
1 1 1   -5   24   12 o   20.967   3.6742   20.508   5.1567   21.426   5.2353 -0.9185467 7.348422 
1 1 1   -5   24   13 o   15.241   4.2962   13.928   5.0440   16.554   6.9561 -2.626574 8.592383 
1 1 1   -5   24   14 o   18.534   5.4529   18.534   5.4529  ?   ?       ?      ? 
1 1 1   -5   24   15 o   16.446   5.3727   16.446   5.3727  ?   ?       ?      ? 
1 1 1   -5   24   16 o   15.495   4.9345   15.495   4.9345  ?   ?       ?      ? 
1 1 1   -5   24   17 o   38.663   2.8652   38.663   2.8652  ?   ?       ?      ? 
1 1 1   -5   24   18 o   32.796   3.8165   32.796   3.8165  ?   ?       ?      ? 
1 1 1   -5   24   19 o   17.479   5.2860   17.479   5.2860  ?   ?       ?      ? 
1 1 1   -5   24   20 o   11.218   4.9355   11.218   4.9355  ?   ?       ?      ? 
1 1 1   -5   24   21 o   22.275   5.2964   22.275   5.2964  ?   ?       ?      ? 
1 1 1   -5   24   22 o   19.898   5.7937   19.898   5.7937  ?   ?       ?      ? 
1 1 1   -5   25    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   25    2 o   37.489   2.3965   37.555   2.9232   37.422   3.7983 0.1332893 4.792964 
1 1 1   -5   25    3 f   21.814   4.4723   20.727   4.9917   22.900   7.4222 -2.173466 8.944619 
1 1 1   -5   25    4 o   25.466   4.2204   27.521   3.6038   23.411   7.6328 4.109997 8.440817 
1 1 1   -5   25    5 o   17.592   4.3083   19.613   5.4093   15.572   6.7070 4.041108 8.616526 
1 1 1   -5   25    6 o   16.400   4.4293   13.035   4.9313   19.765   7.3592 -6.729921 8.858666 
1 1 1   -5   25    7 o   30.329   2.7120   31.183   3.9382   29.474   3.7298 1.708818 5.424100 
1 1 1   -5   25    8 o   18.742   4.2993   18.808   4.6937   18.676   7.2045 0.1318111 8.598595 
1 1 1   -5   25    9 o   11.210   3.7699   8.0741   3.8971   14.345   6.4546 -6.270974 7.539835 
1 1 1   -5   25   10 o   11.964   3.5037   13.580   5.2739   10.347   4.6141 3.233848 7.007442 
1 1 1   -5   25   11 o   16.455   4.5289   16.860   5.8621   16.049   6.9051 0.8103848 9.057852 
1 1 1   -5   25   12 o   16.847   4.0498   15.010   5.6348   18.684   5.8184 -3.674127 8.099646 
1 1 1   -5   25   13 o   14.983   4.4435   11.761   5.0771   18.204   7.2939 -6.442583 8.886980 
1 1 1   -5   25   14 o   15.552   5.7174   15.552   5.7174  ?   ?       ?      ? 
1 1 1   -5   25   15 o   19.496   5.6193   19.496   5.6193  ?   ?       ?      ? 
1 1 1   -5   25   16 o   17.822   5.7590   17.822   5.7590  ?   ?       ?      ? 
1 1 1   -5   25   17 o   22.548   4.3131   22.548   4.3131  ?   ?       ?      ? 
1 1 1   -5   25   18 o   13.636   5.0366   13.636   5.0366  ?   ?       ?      ? 
1 1 1   -5   25   19 o   22.760   4.9605   22.760   4.9605  ?   ?       ?      ? 
1 1 1   -5   26    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -5   26    2 o   14.052   4.1549   14.364   5.4264   13.739   6.2935 0.6249609 8.309838 
1 1 1   -5   26    3 o   14.972   3.8471   15.790   5.4029   14.154   5.4781 1.635489 7.694215 
1 1 1   -5   26    4 o   17.678   4.3598   17.483   4.9621   17.874   7.1700 -0.3913479 8.719583 
1 1 1   -5   26    5 o   32.405   3.9657   32.139   3.9149   32.672   6.8978 -0.5325127 7.931341 
1 1 1   -5   26    6 o   11.284   3.6256   11.558   4.8659   11.011   5.3762 0.5471792 7.251242 
1 1 1   -5   26    7 o   27.565   4.2696   23.161   5.1733   31.968   6.7936 -8.807093 8.539115 
1 1 1   -5   26    8 o   20.727   3.5678   19.698   4.9993   21.757   5.0916 -2.059048 7.135617 
1 1 1   -5   26    9 o   12.285   3.9880   9.5260   4.3991   15.043   6.6531 -5.517461 7.975994 
1 1 1   -5   26   10 o   15.131   3.8417   13.718   5.2750   16.545   5.5864 -2.827252 7.683310 
1 1 1   -5   26   11 o   19.065   4.5855   18.185   5.1864   19.946   7.5636 -1.760603 9.170990 
1 1 1   -5   26   12 o   17.381   4.4686   18.580   5.6481   16.182   6.9262 2.397509 8.937178 
1 1 1   -5   26   13 o   12.204   3.6815   11.636   5.0849   12.772   5.3251 -1.136333 7.362943 
1 1 1   -5   26   14 o   11.534   5.0832   11.534   5.0832  ?   ?       ?      ? 
1 1 1   -5   26   15 o   15.512   5.5499   15.512   5.5499  ?   ?       ?      ? 
1 1 1   -5   26   16 o   22.727   5.3835   22.727   5.3835  ?   ?       ?      ? 
1 1 1   -4  -29    1 o   23.881   4.8162   20.754   7.3460   27.009   6.2305 -6.254330 9.632329 
1 1 1   -4  -29    2 o   13.962   4.3283   15.488   6.8243   12.435   5.3257 3.052663 8.656507 
1 1 1   -4  -29    3 o   9.6826   3.1925   9.4087   4.4138   9.9565   4.6136 -0.5478563 6.384912 
1 1 1   -4  -28    1 o   16.988   4.4540   18.229   7.1084   15.747   5.3688 2.481994 8.908032 
1 1 1   -4  -28    2 o   15.601   4.2208   14.662   6.4405   16.540   5.4570 -1.877871 8.441502 
1 1 1   -4  -28    3 o   44.610   3.9202   44.444   6.2114   44.777   4.7844 -0.3335838 7.840426 
1 1 1   -4  -28    4 o   37.513   4.1447   32.827   7.6388   42.200   3.2189 -9.373165 8.289308 
1 1 1   -4  -28    5 o   20.310   3.8856   17.854   5.9083   22.766   5.0482 -4.912716 7.771261 
1 1 1   -4  -28    6 f   26.755   3.2195   26.581   4.9995   26.929   4.0579 -0.3480721 6.439096 
1 1 1   -4  -27    1 o   14.757   4.2570   18.590   7.0731   10.924   4.7392 7.666164 8.514050 
1 1 1   -4  -27    2 o   17.462   3.4179   12.793   5.1839   22.132   4.4559 -9.339849 6.835792 
1 1 1   -4  -27    3 o   28.382   4.2056   28.961   7.5230   27.803   3.7621 1.157614 8.411227 
1 1 1   -4  -27    4 o   17.782   4.8700   15.820   6.9553   19.744   6.8184 -3.924312 9.739985 
1 1 1   -4  -27    5 o   20.471   4.7890   26.207   7.9003   14.735   5.4150 11.47263 9.577946 
1 1 1   -4  -27    6 o   13.561   4.2851   15.853   6.9833   11.270   4.9679 4.582549 8.570107 
1 1 1   -4  -27    7 o   13.319   4.2666   12.575   5.3710   14.063   6.6309 -1.487987 8.533269 
1 1 1   -4  -27    8 o   14.300   4.5979   12.553   5.4286   16.047   7.4224 -3.494243 9.195757 
1 1 1   -4  -26    1 o   13.151   4.0420   16.108   6.6277   10.193   4.6286 5.915223 8.083949 
1 1 1   -4  -26    2 o   17.317   4.4066   21.536   7.1444   13.099   5.1604 8.437408 8.813199 
1 1 1   -4  -26    3 o   40.737   2.4767   38.799   3.8968   42.676   3.0580 -3.877754 4.953422 
1 1 1   -4  -26    4 o   40.864   3.6422   40.339   6.6229   41.389   3.0333 -1.050220 7.284462 
1 1 1   -4  -26    5 o   18.623   4.7748   18.093   7.3631   19.154   6.0813 -1.060680 9.549696 
1 1 1   -4  -26    6 o   18.452   4.9274   17.188   7.2957   19.715   6.6249 -2.526899 9.854774 
1 1 1   -4  -26    7 o   27.514   5.0108   26.333   7.9093   28.695   6.1545 -2.361792 10.02166 
1 1 1   -4  -26    8 o   21.519   4.0206   25.557   4.6828   17.482   6.5370 8.074196 8.041168 
1 1 1   -4  -26    9 o   13.974   4.1822   10.913   4.9187   17.035   6.7653 -6.121876 8.364371 
1 1 1   -4  -26   10 o   20.820   4.4712   19.129   5.3016   22.512   7.2013 -3.382942 8.942311 
1 1 1   -4  -25    1 o   24.889   3.2246   29.313   3.9794   20.464   5.0750 8.848658 6.449108 
1 1 1   -4  -25    2 o   50.214   2.6594   50.491   4.4816   49.937   2.8643 0.5538330 5.318735 
1 1 1   -4  -25    3 o   22.214   4.2673   22.079   7.0308   22.349   4.8381 -0.2697506 8.534604 
1 1 1   -4  -25    4 o   11.838   3.5114   10.865   4.8021   12.811   5.1244 -1.946609 7.022840 
1 1 1   -4  -25    5 o   16.660   4.5169   19.620   7.4289   13.700   5.1401 5.919134 9.033745 
1 1 1   -4  -25    6 o   32.068   5.2228   28.452   7.4872   35.683   7.2836 -7.231459 10.44550 
1 1 1   -4  -25    7 o   20.688   5.4935   21.175   7.6733   20.201   7.8636 0.9746456 10.98704 
1 1 1   -4  -25    8 o   30.867   4.5280   32.507   4.2090   29.227   8.0185 3.279966 9.056060 
1 1 1   -4  -25    9 o   21.230   5.4486   17.060   5.4410   25.401   9.4415 -8.341061 10.89711 
1 1 1   -4  -25   10 o   16.099   5.0950   10.925   4.8325   21.274   8.9712 -10.34847 10.18995 
1 1 1   -4  -25   11 o   18.981   5.4534   13.824   5.4737   24.138   9.4339 -10.31391 10.90689 
1 1 1   -4  -25   12 o   15.373   5.0225   15.503   6.8606   15.244   7.3373 0.2598963 10.04506 
1 1 1   -4  -24    1 o   85.246   2.3058   83.581   3.8551   86.911   2.5310 -3.330032 4.611680 
1 1 1   -4  -24    2 o   29.518   2.3832   29.100   3.7985   29.936   2.8791 -0.8355141 4.766313 
1 1 1   -4  -24    3 o   40.357   2.0776   42.537   3.0313   38.176   2.8421 4.361431 4.155276 
1 1 1   -4  -24    4 o   21.598   3.2899   22.320   4.7954   20.876   4.5055 1.444046 6.579860 
1 1 1   -4  -24    5 o   46.708   3.6442   48.966   5.4535   44.450   4.8353 4.516098 7.288406 
1 1 1   -4  -24    6 o   23.401   5.2619   19.043   7.3389   27.758   7.5426 -8.715166 10.52382 
1 1 1   -4  -24    7 o   23.312   5.5061   23.051   7.6722   23.573   7.8998 -0.5212784 11.01223 
1 1 1   -4  -24    8 o   43.048   3.3924   40.501   3.1744   45.594   5.9964 -5.092857 6.784798 
1 1 1   -4  -24    9 o   18.184   5.2310   12.110   4.9334   24.257   9.2258 -12.14752 10.46203 
1 1 1   -4  -24   10 o   36.802   6.1536   39.095   7.1323   34.510   10.030 4.584278 12.30719 
1 1 1   -4  -24   11 o   21.190   5.8889   20.567   7.6910   21.813   8.9200 -1.245411 11.77783 
1 1 1   -4  -24   12 o   22.483   4.6788   26.085   4.0585   18.881   8.4317 7.204409 9.357648 
1 1 1   -4  -24   13 o   17.581   5.3123   13.197   5.2371   21.966   9.2442 -8.768818 10.62466 
1 1 1   -4  -24   14 o   18.728   5.6219   19.768   7.7084   17.688   8.1856 2.080502 11.24384 
1 1 1   -4  -23    1 o   44.376   2.0377   42.789   3.3741   45.962   2.2856 -3.173000 4.075308 
1 1 1   -4  -23    2 o   31.304   2.3070   32.123   3.5914   30.485   2.8968 1.638021 4.614010 
1 1 1   -4  -23    3 o   43.640   1.9475   45.145   3.0993   42.135   2.3590 3.009232 3.894926 
1 1 1   -4  -23    4 o   43.959   2.2673   44.900   3.1461   43.018   3.2656 1.882454 4.534503 
1 1 1   -4  -23    5 o   40.852   2.9753   40.818   3.2320   40.886   4.9964 -0.6705093E-01 5.950590 
1 1 1   -4  -23    6 o   15.536   4.1263   17.479   5.9909   13.592   5.6759 3.887452 8.252658 
1 1 1   -4  -23    7 o   14.751   4.1383   15.410   5.8905   14.091   5.8142 1.319504 8.276697 
1 1 1   -4  -23    8 o   15.768   4.4819   10.508   4.5994   21.028   7.6939 -10.52010 8.963833 
1 1 1   -4  -23    9 o   44.017   5.0842   44.278   6.2319   43.756   8.0350 0.5220680 10.16845 
1 1 1   -4  -23   10 o   36.661   5.6893   36.550   7.1596   36.772   8.8437 -0.2220268 11.37856 
1 1 1   -4  -23   11 o   23.364   5.9691   19.433   7.4606   27.295   9.3200 -7.862110 11.93829 
1 1 1   -4  -23   12 o   19.060   5.4610   21.578   7.7738   16.542   7.6718 5.036278 10.92197 
1 1 1   -4  -23   13 o   16.348   4.9015   14.757   6.6596   17.938   7.1936 -3.181149 9.802915 
1 1 1   -4  -23   14 o   16.287   4.9501   15.385   6.7936   17.189   7.2015 -1.803406 9.900165 
1 1 1   -4  -23   15 o   15.126   4.5639   10.361   4.6273   19.891   7.8679 -9.529395 9.127775 
1 1 1   -4  -22    1 o   30.314   2.3595   32.757   3.6081   27.870   3.0414 4.887049 4.718911 
1 1 1   -4  -22    2 o   45.060   1.8908   46.228   3.0374   43.892   2.2527 2.335537 3.781589 
1 1 1   -4  -22    3 o   16.709   3.3338   16.821   5.0967   16.598   4.2990 0.2222271 6.667661 
1 1 1   -4  -22    4 o   56.250   2.4877   55.752   3.0111   56.748   3.9608 -0.9956131 4.975453 
1 1 1   -4  -22    5 o   36.744   2.4431   37.930   3.2379   35.557   3.6592 2.373009 4.886104 
1 1 1   -4  -22    6 o   28.839   3.9297   25.702   5.2006   31.976   5.8927 -6.274240 7.859363 
1 1 1   -4  -22    7 o   19.909   4.1124   16.634   5.9038   23.184   5.7265 -6.549644 8.224775 
1 1 1   -4  -22    8 o   17.648   3.6561   11.201   4.6559   24.095   5.6382 -12.89379 7.312122 
1 1 1   -4  -22    9 o   17.749   4.4680   19.608   5.9828   15.890   6.6376 3.718463 8.936032 
1 1 1   -4  -22   10 o   13.940   4.1018   16.162   5.9950   11.718   5.5998 4.443777 8.203528 
1 1 1   -4  -22   11 o   17.200   5.2240   17.727   7.1693   16.672   7.5999 1.055025 10.44791 
1 1 1   -4  -22   12 o   16.057   4.6775   15.104   6.6682   17.010   6.5613 -1.906133 9.354948 
1 1 1   -4  -22   13 o   19.552   5.1095   19.103   7.2924   20.000   7.1590 -0.8977318 10.21908 
1 1 1   -4  -22   14 o   30.738   4.8054   28.705   7.0035   32.771   6.5818 -4.066154 9.610872 
1 1 1   -4  -22   15 o   26.585   5.3269   25.745   7.5354   27.426   7.5314 -1.681046 10.65386 
1 1 1   -4  -22   16 o   23.442   5.4857   22.484   7.6903   24.401   7.8249 -1.917219 10.97132 
1 1 1   -4  -22   17 o   15.071   4.1405   15.628   5.5438   14.515   6.1515 1.112852 8.280971 
1 1 1   -4  -21    1 o   61.763   2.0749   63.493   3.3268   60.033   2.4805 3.459599 4.149753 
1 1 1   -4  -21    2 o   28.467   2.2517   27.427   3.6387   29.506   2.6534 -2.078831 4.503400 
1 1 1   -4  -21    3 o   43.881   2.4406   46.726   3.1502   41.035   3.7285 5.690311 4.881150 
1 1 1   -4  -21    4 o   18.669   3.5739   24.422   4.6860   12.917   5.3974 11.50483 7.147739 
1 1 1   -4  -21    5 o   42.489   2.5058   40.134   3.0678   44.843   3.9629 -4.708420 5.011593 
1 1 1   -4  -21    6 o   95.522   3.4867   95.142   4.1271   95.902   5.6209 -0.7602692 6.973361 
1 1 1   -4  -21    7 o   26.015   4.1404   24.239   5.4021   27.790   6.2760 -3.550646 8.280714 
1 1 1   -4  -21    8 o   18.879   4.2197   17.272   5.9862   20.486   5.9488 -3.213985 8.439364 
1 1 1   -4  -21    9 o   23.188   4.4386   19.095   5.9812   27.281   6.5596 -8.185896 8.877110 
1 1 1   -4  -21   10 o   61.567   3.2772   61.951   4.0910   61.182   5.1209 0.7688370 6.554360 
1 1 1   -4  -21   11 o   16.068   4.0815   13.333   4.9279   18.802   6.5077 -5.468519 8.162971 
1 1 1   -4  -21   12 o   30.153   3.5761   28.627   4.1718   31.679   5.8095 -3.051929 7.152175 
1 1 1   -4  -21   13 o   41.926   3.0165   44.459   3.0791   39.393   5.1881 5.065910 6.033021 
1 1 1   -4  -21   14 f   31.083   5.1885   34.413   3.5856   27.753   9.7378 6.660269 10.37699 
1 1 1   -4  -21   15 o   16.159   4.9124   13.752   5.2223   18.566   8.3220 -4.814016 9.824863 
1 1 1   -4  -21   16 o   17.639   5.4986   13.677   6.3009   21.600   9.0133 -7.923250 10.99728 
1 1 1   -4  -21   17 o   25.911   6.0079   25.352   7.4744   26.470   9.4080 -1.117481 12.01571 
1 1 1   -4  -21   18 o   14.979   4.9404   14.284   6.4728   15.675   7.4654 -1.391147 9.880733 
1 1 1   -4  -20    1 o   61.314   1.9809   59.393   3.3288   63.235   2.1484 -3.842152 3.961842 
1 1 1   -4  -20    2 o   65.271   1.9322   63.728   3.2167   66.813   2.1415 -3.084488 3.864346 
1 1 1   -4  -20    3 o  108.976   3.1507  107.775   4.5709  110.177   4.3374 -2.401459 6.301313 
1 1 1   -4  -20    4 o  154.862   5.1059  157.864   7.3066  151.860   7.1341 6.003235 10.21186 
1 1 1   -4  -20    5 o   47.423   2.2480   47.185   3.2225   47.661   3.1353 -0.4762726 4.496034 
1 1 1   -4  -20    6 o   39.236   2.4210   40.521   3.1215   37.952   3.7014 2.568390 4.841959 
1 1 1   -4  -20    7 o   15.509   4.1687   14.010   5.0074   17.008   6.6662 -2.998396 8.337422 
1 1 1   -4  -20    8 o   48.197   2.4845   47.230   3.4878   49.163   3.5392 -1.932976 4.969034 
1 1 1   -4  -20    9 o   31.493   3.6389   32.693   4.1867   30.292   5.9529 2.400730 7.277778 
1 1 1   -4  -20   10 o   48.020   2.8309   48.459   3.0256   47.581   4.7855 0.8780022 5.661760 
1 1 1   -4  -20   11 o   64.095   3.0303   64.026   4.2746   64.165   4.2963 -0.1394043 6.060599 
1 1 1   -4  -20   12 o   14.603   4.3356   12.424   5.4839   16.783   6.7169 -4.359253 8.671181 
1 1 1   -4  -20   13 o   41.401   3.1596   44.184   3.8547   38.617   5.0074 5.566864 6.319252 
1 1 1   -4  -20   14 o   18.054   4.6938   15.585   6.0741   20.524   7.1578 -4.938701 9.387682 
1 1 1   -4  -20   15 o   13.260   4.1012   13.942   5.8615   12.577   5.7377 1.364936 8.202345 
1 1 1   -4  -20   16 o   16.151   4.6714   16.985   6.9440   15.317   6.2505 1.667237 9.342753 
1 1 1   -4  -20   17 o   28.703   4.6380   27.557   7.2448   29.849   5.7929 -2.292120 9.276049 
1 1 1   -4  -20   18 o   17.251   4.8860   16.065   6.8697   18.437   6.9496 -2.372204 9.771901 
1 1 1   -4  -20   19 o   17.117   4.9292   18.665   7.4617   15.569   6.4429 3.095591 9.858386 
1 1 1   -4  -19    1 f   36.665   1.9988   36.034   3.4187   37.295   2.0720 -1.261265 3.997569 
1 1 1   -4  -19    2 o   98.721   2.7721   99.332   4.7067   98.111   2.9298 1.220444 5.544110 
1 1 1   -4  -19    3 o   56.948   2.0840   57.578   2.8151   56.317   3.0735 1.260761 4.167939 
1 1 1   -4  -19    4 o   66.958   2.2525   67.290   3.1111   66.627   3.2581 0.6630783 4.504920 
1 1 1   -4  -19    5 o   37.249   2.4808   36.636   3.3863   37.861   3.6265 -1.224808 4.961682 
1 1 1   -4  -19    6 o   38.570   2.4230   38.795   3.1787   38.344   3.6579 0.4516449 4.846068 
1 1 1   -4  -19    7 o   36.022   2.9554   38.252   2.8847   33.792   5.1591 4.459694 5.910840 
1 1 1   -4  -19    8 o   25.712   3.6963   21.419   5.9362   30.005   4.4060 -8.585997 7.392642 
1 1 1   -4  -19    9 o   39.931   2.7991   39.273   3.0385   40.588   4.7017 -1.314953 5.598112 
1 1 1   -4  -19   10 o   43.070   2.7307   40.773   3.8781   45.366   3.8455 -4.592854 5.461468 
1 1 1   -4  -19   11 o   22.498   4.5418   19.979   6.0543   25.016   6.7717 -5.037371 9.083507 
1 1 1   -4  -19   12 o   20.480   4.2086   18.353   4.9107   22.607   6.8361 -4.254631 8.417124 
1 1 1   -4  -19   13 o   12.759   3.8074   10.915   4.7134   14.604   5.9808 -3.689174 7.614893 
1 1 1   -4  -19   14 o   53.004   3.0389   57.889   3.2410   48.120   5.1417 9.769253 6.077885 
1 1 1   -4  -19   15 o   20.599   4.4983   19.201   5.4040   21.998   7.1928 -2.797651 8.996611 
1 1 1   -4  -19   16 o   43.600   2.8192   43.248   3.1483   43.953   4.6775 -0.7042809 5.638361 
1 1 1   -4  -19   17 o   33.071   3.5347   32.252   4.6632   33.890   5.3131 -1.637718 7.069321 
1 1 1   -4  -19   18 o   19.194   5.0929   19.547   7.4967   18.841   6.8957 0.7063713 10.18585 
1 1 1   -4  -19   19 o   18.803   5.0227   22.193   7.7632   15.413   6.3752 6.779146 10.04541 
1 1 1   -4  -19   20 o   16.691   4.9357   18.575   7.5433   14.807   6.3673 3.767689 9.871348 
1 1 1   -4  -19   21 o   14.175   4.4947   15.100   6.7965   13.251   5.8837 1.849319 8.989409 
1 1 1   -4  -18    1 o  127.527   3.3384  129.572   5.5982  125.482   3.6387 4.089577 6.676780 
1 1 1   -4  -18    2 o   30.726   2.5520   31.427   3.4717   30.024   3.7413 1.402632 5.103968 
1 1 1   -4  -18    3 o   43.571   2.2266   39.909   3.2555   47.233   3.0386 -7.323875 4.453285 
1 1 1   -4  -18    4 o   87.848   3.0960   87.044   4.3318   88.651   4.4244 -1.607056 6.191942 
1 1 1   -4  -18    5 o  108.551   3.6117  107.998   5.1378  109.104   5.0773 -1.105705 7.223302 
1 1 1   -4  -18    6 o  119.177   3.8163  120.876   4.9980  117.477   5.7685 3.398758 7.632516 
1 1 1   -4  -18    7 o   66.238   2.3122   66.438   3.4184   66.037   3.1144 0.4017258 4.624351 
1 1 1   -4  -18    8 f   56.852   2.4275   56.459   3.0871   57.244   3.7470 -0.7854614 4.854944 
1 1 1   -4  -18    9 o   18.695   4.6157   15.884   6.1245   21.506   6.9073 -5.621787 9.231497 
1 1 1   -4  -18   10 o   87.841   3.4878   89.355   5.5179   86.327   4.2674 3.028687 6.975551 
1 1 1   -4  -18   11 o   34.404   3.8860   41.218   3.8901   27.589   6.7284 13.62977 7.771984 
1 1 1   -4  -18   12 o   49.175   2.7917   51.198   3.5208   47.151   4.3334 4.046738 5.583430 
1 1 1   -4  -18   13 o   41.256   3.0203   39.852   4.0568   42.661   4.4756 -2.808887 6.040600 
1 1 1   -4  -18   14 o   50.492   2.8077   48.769   4.0594   52.214   3.8800 -3.444801 5.615421 
1 1 1   -4  -18   15 o   84.193   3.8261   85.180   5.2322   83.205   5.5839 1.975540 7.652225 
1 1 1   -4  -18   16 o   42.568   3.1065   54.661   3.8242   30.476   4.8965 24.18492 6.212904 
1 1 1   -4  -18   17 o   32.797   3.7289   32.459   4.4440   33.135   5.9891 -0.6763382 7.457757 
1 1 1   -4  -18   18 o   13.927   4.1951   13.757   5.7527   14.098   6.1076 -0.3407297 8.390248 
1 1 1   -4  -18   19 f   20.075   4.1130   14.073   5.3783   26.076   6.2242 -12.00290 8.225970 
1 1 1   -4  -18   20 o   15.941   4.6266   14.148   6.4918   17.734   6.5937 -3.586790 9.253175 
1 1 1   -4  -18   21 o   21.902   5.3983   23.269   7.9588   20.535   7.2954 2.734449 10.79651 
1 1 1   -4  -18   22 o   17.476   5.2152   19.222   7.6337   15.730   7.1078 3.492129 10.43045 
1 1 1   -4  -17    1 o  106.240   2.5526  104.790   4.0046  107.690   3.1665 -2.899956 5.105294 
1 1 1   -4  -17    2 o   85.209   2.8905   85.007   3.9416   85.410   4.2289 -0.4029999 5.781003 
1 1 1   -4  -17    3 o   67.033   2.3560   68.437   3.1359   65.628   3.5170 2.809319 4.712056 
1 1 1   -4  -17    4 o  104.523   3.5267  104.637   4.9465  104.408   5.0280 0.2296448 7.053321 
1 1 1   -4  -17    5 o   78.094   2.7601   78.554   3.8833   77.634   3.9235 0.9201279 5.520290 
1 1 1   -4  -17    6 o   96.296   3.2335   97.809   4.5285   94.783   4.6169 3.026031 6.467093 
1 1 1   -4  -17    7 o   94.554   2.7982   94.670   3.9955   94.438   3.9187 0.2319870 5.596415 
1 1 1   -4  -17    8 o   98.375   3.6531   97.099   4.6591   99.652   5.6280 -2.553413 7.306249 
1 1 1   -4  -17    9 o  102.232   3.8797  102.585   6.2575  101.880   4.5883 0.7049255 7.759430 
1 1 1   -4  -17   10 o   40.932   3.2081   42.388   3.9123   39.477   5.0853 2.911343 6.416118 
1 1 1   -4  -17   11 o   29.278   3.2317   30.532   4.6930   28.024   4.4443 2.507313 6.463452 
1 1 1   -4  -17   12 o   37.950   3.0410   35.779   4.2481   40.120   4.3525 -4.340954 6.081976 
1 1 1   -4  -17   13 o   24.777   3.7905   25.547   5.4060   24.007   5.3147 1.539948 7.580925 
1 1 1   -4  -17   14 o   73.982   2.9884   71.922   3.8418   76.042   4.5785 -4.120384 5.976798 
1 1 1   -4  -17   15 o   82.635   3.4357   84.719   4.4012   80.552   5.2770 4.166443 6.871481 
1 1 1   -4  -17   16 o   16.635   4.1011   19.499   5.9630   13.771   5.6321 5.727983 8.202272 
1 1 1   -4  -17   17 o   18.440   4.6007   16.234   6.0391   20.645   6.9422 -4.411240 9.201356 
1 1 1   -4  -17   18 o   25.701   4.3934   27.792   5.1391   23.610   7.1272 4.181833 8.786742 
1 1 1   -4  -17   19 o   28.041   3.6737   28.844   4.0279   27.237   6.1449 1.606686 7.347340 
1 1 1   -4  -17   20 o   15.524   4.3024   16.523   6.1083   14.525   6.0606 1.998220 8.604800 
1 1 1   -4  -17   21 o   36.554   4.6110   36.988   7.3745   36.120   5.5373 0.8680496 9.221962 
1 1 1   -4  -17   22 o   16.120   4.8460   16.436   7.1061   15.804   6.5907 0.6319237 9.691929 
1 1 1   -4  -17   23 f   18.412   5.0466   23.180   7.8568   13.643   6.3358 9.536841 10.09316 
1 1 1   -4  -16    1 f   92.669   2.5064   94.395   4.0384   90.944   2.9700 3.451332 5.012889 
1 1 1   -4  -16    2 o  202.807   6.4486  205.747   10.074  199.867   8.0530 5.880478 12.89719 
1 1 1   -4  -16    3 o  109.373   3.6359  109.058   5.1062  109.688   5.1775 -0.6301651 7.271899 
1 1 1   -4  -16    4 o  170.756   5.0472  170.472   7.2339  171.041   7.0403 -0.5693665 10.09432 
1 1 1   -4  -16    5 o   93.490   3.0786   93.113   4.5891   93.866   4.1050 -0.7526321 6.157175 
1 1 1   -4  -16    6 o   78.303   2.7619   78.076   3.9450   78.530   3.8663 -0.4547424 5.523732 
1 1 1   -4  -16    7 o   23.196   3.3705   25.190   4.1490   21.202   5.3129 3.988237 6.741017 
1 1 1   -4  -16    8 o   22.906   3.4204   25.152   4.1347   20.661   5.4499 4.491545 6.840791 
1 1 1   -4  -16    9 o  190.484   7.0302  190.491   10.058  190.476   9.8250 0.1516724E-01 14.06038 
1 1 1   -4  -16   10 o  209.444   6.1577  219.479   7.8256  199.409   9.5093 20.06978 12.31537 
1 1 1   -4  -16   11 f   79.120   2.8737   80.013   4.1860   78.228   3.9382 1.785103 5.747350 
1 1 1   -4  -16   12 o   28.691   3.6213   31.749   3.1822   25.634   6.5061 6.115093 7.242660 
1 1 1   -4  -16   13 o   44.606   2.6841   44.697   3.7024   44.514   3.8873 0.1829071 5.368282 
1 1 1   -4  -16   14 o   39.884   2.9100   39.796   3.6186   39.972   4.5583 -0.1755066 5.820013 
1 1 1   -4  -16   15 o   29.977   3.0292   30.293   4.3219   29.661   4.2458 0.6321011 6.058489 
1 1 1   -4  -16   16 o   46.461   2.7342   49.974   3.4885   42.947   4.2110 7.027229 5.468349 
1 1 1   -4  -16   17 o   53.746   2.8730   53.014   3.8289   54.477   4.2844 -1.462280 5.746012 
1 1 1   -4  -16   18 o   48.555   2.8858   50.448   3.8331   46.663   4.3148 3.784550 5.771554 
1 1 1   -4  -16   19 o   37.944   2.9589   39.154   3.5914   36.735   4.7033 2.419724 5.917711 
1 1 1   -4  -16   20 o   17.966   4.4656   19.214   6.2090   16.719   6.4199 2.495489 8.931193 
1 1 1   -4  -16   21 o   13.955   4.2014   11.176   5.1737   16.734   6.6211 -5.557702 8.402725 
1 1 1   -4  -16   22 o   17.193   4.6150   15.210   6.0658   19.176   6.9569 -3.965996 9.229971 
1 1 1   -4  -16   23 o   24.745   5.1584   27.060   6.9771   22.431   7.5998 4.629330 10.31681 
1 1 1   -4  -16   24 o   18.826   4.9486   22.251   7.1960   15.400   6.7949 6.851137 9.897140 
1 1 1   -4  -15    1 o  206.809   5.7896  203.880   9.6617  209.739   6.3819 -5.858810 11.57915 
1 1 1   -4  -15    2 o   52.962   2.0863   52.890   2.8500   53.034   3.0476 -0.1433411 4.172579 
1 1 1   -4  -15    3 f   83.316   2.5888   82.801   3.2837   83.830   4.0031 -1.028915 5.177655 
1 1 1   -4  -15    4 o  139.652   3.9837  142.204   5.7546  137.100   5.5104 5.103973 7.967400 
1 1 1   -4  -15    5 o   59.274   2.1811   59.731   3.2110   58.816   2.9527 0.9152069 4.362170 
1 1 1   -4  -15    6 o  134.046   4.1439  134.393   5.1255  133.699   6.5127 0.6937714 8.287736 
1 1 1   -4  -15    7 o   99.307   3.5517  103.091   4.8845   95.522   5.1576 7.568520 7.103495 
1 1 1   -4  -15    8 o  136.588   4.5188  137.492   6.5689  135.684   6.2070 1.807556 9.037530 
1 1 1   -4  -15    9 o   96.422   2.8671   98.161   3.6251   94.683   4.4428 3.478325 5.734108 
1 1 1   -4  -15   10 o  113.425   4.0636  113.704   6.5869  113.146   4.7607 0.5578003 8.127159 
1 1 1   -4  -15   11 o   71.807   3.1896   72.914   4.2627   70.700   4.7459 2.214447 6.379216 
1 1 1   -4  -15   12 o   69.043   2.9228   66.532   4.1791   71.555   4.0875 -5.023430 5.845685 
1 1 1   -4  -15   13 o   64.170   2.6899   65.181   4.1587   63.159   3.4129 2.022556 5.379856 
1 1 1   -4  -15   14 o   73.220   3.1527   73.679   4.1526   72.762   4.7448 0.9172134 6.305353 
1 1 1   -4  -15   15 o   14.821   3.9897   15.595   5.8255   14.048   5.4531 1.546964 7.979487 
1 1 1   -4  -15   16 f   15.973   4.2536   17.407   5.8944   14.540   6.1343 2.866804 8.507252 
1 1 1   -4  -15   17 f   27.817   3.5885   24.686   5.2687   30.947   4.8735 -6.260559 7.177074 
1 1 1   -4  -15   18 o   47.330   2.8828   48.711   3.7473   45.950   4.3816 2.761116 5.765511 
1 1 1   -4  -15   19 o   48.727   2.6579   49.040   3.2979   48.415   4.1690 0.6247864 5.315721 
1 1 1   -4  -15   20 o   43.035   2.9417   44.976   3.6909   41.094   4.5818 3.882362 5.883467 
1 1 1   -4  -15   21 o   32.044   3.5767   29.740   4.9264   34.349   5.1868 -4.609329 7.153468 
1 1 1   -4  -15   22 o   24.151   4.7521   23.363   6.1226   24.939   7.2693 -1.575563 9.504128 
1 1 1   -4  -15   23 o   21.875   4.6935   25.145   6.0621   18.605   7.1672 6.540146 9.387054 
1 1 1   -4  -15   24 o   14.567   4.5164   11.538   5.4912   17.595   7.1720 -6.056845 9.032762 
1 1 1   -4  -15   25 o   14.975   4.7416   14.206   5.7913   15.744   7.5095 -1.538010 9.483251 
1 1 1   -4  -14    1 o  110.688   2.6098  110.013   4.1337  111.363   3.1870 -1.350090 5.219638 
1 1 1   -4  -14    2 o  110.861   3.5392  110.712   5.4174  111.010   4.5558 -0.2974701 7.078336 
1 1 1   -4  -14    3 o   95.545   3.1933   94.882   4.5676   96.208   4.4637 -1.326584 6.386508 
1 1 1   -4  -14    4 o   75.800   2.6229   76.176   3.4983   75.423   3.9089 0.7533569 5.245755 
1 1 1   -4  -14    5 o  189.107   5.2362  185.774   7.1521  192.440   7.6498 -6.665833 10.47239 
1 1 1   -4  -14    6 o   18.523   3.0842   18.993   4.6365   18.054   4.0685 0.9392204 6.168485 
1 1 1   -4  -14    7 o   16.043   3.4780   18.388   4.6570   13.698   5.1670 4.689406 6.955965 
1 1 1   -4  -14    8 o   72.694   2.4722   73.297   3.6785   72.090   3.3040 1.206963 4.944497 
1 1 1   -4  -14    9 o   86.265   2.8326   85.047   4.1569   87.484   3.8490 -2.436539 5.665222 
1 1 1   -4  -14   10 o   87.918   3.6473   89.116   4.4556   86.721   5.7757 2.395241 7.294595 
1 1 1   -4  -14   11 o   43.733   2.9131   45.048   3.8030   42.418   4.4139 2.629612 5.826222 
1 1 1   -4  -14   12 o   50.806   2.7647   51.727   3.6944   49.885   4.1142 1.841690 5.529474 
1 1 1   -4  -14   13 o   55.743   2.4489   56.229   3.7642   55.256   3.1337 0.9721565 4.897866 
1 1 1   -4  -14   14 o   40.289   2.4872   41.054   3.7219   39.524   3.3003 1.530029 4.974398 
1 1 1   -4  -14   15 o   81.319   3.5650   99.542   4.9511   63.097   5.1306 36.44555 7.129961 
1 1 1   -4  -14   16 o   50.570   2.4015   50.414   3.5949   50.726   3.1851 -0.3114662 4.802928 
1 1 1   -4  -14   17 o   13.894   3.8058   16.534   5.8319   11.253   4.8913 5.281113 7.611560 
1 1 1   -4  -14   18 o   56.232   2.8697   63.789   3.5051   48.675   4.5448 15.11356 5.739381 
1 1 1   -4  -14   19 o   47.059   2.8531   46.694   3.7964   47.425   4.2602 -0.7312126 5.706255 
1 1 1   -4  -14   20 o   17.773   4.2185   18.285   5.3075   17.260   6.5584 1.024265 8.436971 
1 1 1   -4  -14   21 o   64.409   2.8202   62.093   3.9236   66.725   4.0521 -4.631714 5.640371 
1 1 1   -4  -14   22 o   23.552   3.8739   30.973   3.9007   16.132   6.6942 14.84103 7.747789 
1 1 1   -4  -14   23 o   18.353   4.3823   22.375   6.1933   14.332   6.2017 8.042402 8.764628 
1 1 1   -4  -14   24 o   14.109   4.3729   13.510   5.8399   14.708   6.5104 -1.197792 8.745830 
1 1 1   -4  -14   25 o   27.659   4.9761   32.652   6.5482   22.665   7.4946 9.986948 9.952280 
1 1 1   -4  -13    1 o  297.538   7.2071  290.669   11.594  304.407   8.5643 -13.73862 14.41429 
1 1 1   -4  -13    2 o  114.241   3.7623  114.110   5.1579  114.373   5.4787 -0.2634888 7.524652 
1 1 1   -4  -13    3 o  173.934   5.5215  176.025   7.2440  171.842   8.3350 4.182800 11.04302 
1 1 1   -4  -13    4 o   88.522   2.9055   89.489   3.9321   87.555   4.2786 1.934135 5.811070 
1 1 1   -4  -13    5 o  127.211   4.0961  127.791   6.0576  126.631   5.5152 1.159744 8.192189 
1 1 1   -4  -13    6 o   25.725   2.6943   28.008   3.3309   23.441   4.2359 4.567675 5.388670 
1 1 1   -4  -13    7 o   92.681   3.1370   94.911   4.4438   90.451   4.4289 4.460297 6.273948 
1 1 1   -4  -13    8 o  117.437   3.2753  118.217   4.8672  116.658   4.3840 1.559128 6.550523 
1 1 1   -4  -13    9 o   48.976   1.9623   47.418   2.9258   50.534   2.6158 -3.115875 3.924595 
1 1 1   -4  -13   10 f   74.008   2.5658   72.310   3.9684   75.707   3.2536 -3.396431 5.131685 
1 1 1   -4  -13   11 o   34.667   2.4348   35.936   3.9061   33.397   2.9077 2.538677 4.869538 
1 1 1   -4  -13   12 o   83.973   2.7023   82.778   4.1425   85.168   3.4713 -2.389977 5.404687 
1 1 1   -4  -13   13 o  104.506   3.9314  103.836   4.9881  105.177   6.0779 -1.340698 7.862738 
1 1 1   -4  -13   14 o   53.400   2.8080   63.704   3.9643   43.096   3.9780 20.60825 5.616096 
1 1 1   -4  -13   15 o   63.531   2.1278   60.550   2.8510   66.512   3.1593 -5.961624 4.255525 
1 1 1   -4  -13   16 o   93.969   3.3881  108.764   3.6858   79.174   5.6861 29.59032 6.776154 
1 1 1   -4  -13   17 o   91.791   2.9234   90.887   3.8434   92.695   4.4062 -1.808609 5.846870 
1 1 1   -4  -13   18 o   59.656   2.4697   58.405   3.0460   60.906   3.8883 -2.500858 4.939357 
1 1 1   -4  -13   19 o   38.363   2.7637   38.231   3.7847   38.494   4.0286 -0.2623825 5.527493 
1 1 1   -4  -13   20 o   44.945   2.8119   45.629   3.8330   44.261   4.1153 1.368324 5.623854 
1 1 1   -4  -13   21 o   13.530   3.9612   13.272   5.2180   13.789   5.9613 -0.5170288 7.922453 
1 1 1   -4  -13   22 o   23.976   4.4280   24.658   5.8593   23.293   6.6405 1.365492 8.855946 
1 1 1   -4  -13   23 o   54.848   3.2230   51.778   4.1106   57.918   4.9653 -6.139549 6.446067 
1 1 1   -4  -13   24 o   17.003   4.5337   18.902   6.4878   15.105   6.3346 3.796556 9.067464 
1 1 1   -4  -13   25 o   20.589   4.7412   20.703   6.6153   20.475   6.7938 0.2279015 9.482469 
1 1 1   -4  -13   26 o   18.460   5.0127   17.845   6.7252   19.075   7.4351 -1.229326 10.02546 
1 1 1   -4  -12    1 o  143.890   3.3353  142.599   5.4022  145.181   3.9131 -2.581955 6.670548 
1 1 1   -4  -12    2 o  260.480   7.9531  263.938   10.301  257.021   12.120 6.916626 15.90629 
1 1 1   -4  -12    3 o  247.635   6.3923  239.903   9.1733  255.367   8.9048 -15.46376 12.78455 
1 1 1   -4  -12    4 o  102.556   2.8042  101.776   3.7998  103.337   4.1250 -1.560669 5.608388 
1 1 1   -4  -12    5 o  196.473   5.6563  197.673   7.9601  195.273   8.0383 2.399551 11.31268 
1 1 1   -4  -12    6 o  199.889   6.5113  200.984   8.6483  198.793   9.7364 2.190704 13.02270 
1 1 1   -4  -12    7 f   87.353   2.7092   85.453   3.3759   89.253   4.2382 -3.799797 5.418399 
1 1 1   -4  -12    8 o  115.667   3.1915  115.893   4.6753  115.441   4.3457 0.4522095 6.383016 
1 1 1   -4  -12    9 o  143.589   5.0366  147.531   6.9272  139.646   7.3133 7.884567 10.07323 
1 1 1   -4  -12   10 o   96.266   3.1244   94.431   4.6845   98.101   4.1357 -3.670540 6.248888 
1 1 1   -4  -12   11 o  100.726   3.7830  101.554   5.2361   99.898   5.4615 1.656166 7.565999 
1 1 1   -4  -12   12 o  104.930   3.9085  106.704   5.2474  103.156   5.7941 3.548058 7.817052 
1 1 1   -4  -12   13 o  136.327   4.0609  133.842   4.9353  138.812   6.4503 -4.970062 8.121773 
1 1 1   -4  -12   14 o   39.004   2.4857   39.423   3.7687   38.584   3.2422 0.8386269 4.971434 
1 1 1   -4  -12   15 o   50.014   2.3309   51.356   3.5337   48.672   3.0405 2.683704 4.661713 
1 1 1   -4  -12   16 o  119.090   4.3898  124.278   6.0257  113.902   6.3854 10.37614 8.779648 
1 1 1   -4  -12   17 o  158.914   5.6537  156.185   7.7360  161.643   8.2468 -5.458176 11.30732 
1 1 1   -4  -12   18 o   56.374   2.5133   53.938   3.5685   58.809   3.5402 -4.870255 5.026650 
1 1 1   -4  -12   19 o   18.783   4.1087   19.334   5.9320   18.232   5.6866 1.101830 8.217424 
1 1 1   -4  -12   20 o   54.496   2.9273   53.408   4.0817   55.584   4.1972 -2.176670 5.854667 
1 1 1   -4  -12   21 f   41.661   3.1039   39.766   4.1663   43.556   4.6020 -3.790558 6.207738 
1 1 1   -4  -12   22 o   24.208   4.4810   25.756   5.7029   22.661   6.9133 3.094542 8.961932 
1 1 1   -4  -12   23 o   22.715   4.4163   23.575   6.1961   21.856   6.2945 1.718771 8.832500 
1 1 1   -4  -12   24 o   48.146   2.8469   45.440   4.2253   50.852   3.8166 -5.412048 5.693856 
1 1 1   -4  -12   25 o   39.031   3.8845   41.873   4.3040   36.188   6.4678 5.685425 7.769020 
1 1 1   -4  -12   26 o   16.143   4.4297   17.005   5.9981   15.281   6.5201 1.724274 8.859385 
1 1 1   -4  -12   27 o   12.265   4.1595   10.526   4.8358   14.005   6.7692 -3.479540 8.319036 
1 1 1   -4  -11    1 o  376.795   14.769  ?   ?   376.795   14.769      ?      ? 
1 1 1   -4  -11    2 o   65.056   2.1427   65.303   3.2370   64.809   2.8083 0.4937668 4.285420 
1 1 1   -4  -11    3 o   63.067   2.2309   67.258   2.7520   58.876   3.5119 8.381519 4.461739 
1 1 1   -4  -11    4 o  332.884   9.0862  334.352   11.979  331.416   13.666 2.935760 18.17244 
1 1 1   -4  -11    5 o   58.502   1.8079   59.602   2.6467   57.402   2.4637 2.199913 3.615898 
1 1 1   -4  -11    6 o  201.378   5.7997  191.710   8.2650  211.045   8.1386 -19.33456 11.59945 
1 1 1   -4  -11    7 o  109.421   3.2483  108.553   4.7479  110.290   4.4343 -1.736816 6.496588 
1 1 1   -4  -11    8 o  146.492   4.5660  146.792   6.5899  146.192   6.3218 0.6000061 9.131942 
1 1 1   -4  -11    9 o   54.528   1.8698   53.205   2.7000   55.852   2.5874 -2.646442 3.739642 
1 1 1   -4  -11   10 o   74.485   2.3871   73.435   3.5679   75.534   3.1721 -2.099274 4.774128 
1 1 1   -4  -11   11 o  220.301   8.1782  217.700   12.339  222.901   10.737 -5.200729 16.35630 
1 1 1   -4  -11   12 f  103.376   3.1967  102.336   3.8974  104.417   5.0681 -2.081848 6.393389 
1 1 1   -4  -11   13 o  137.201   5.3663  162.146   7.5385  112.256   7.6393 49.89021 10.73255 
1 1 1   -4  -11   14 o  166.066   4.6337  165.334   6.5994  166.798   6.5065 -1.463745 9.267464 
1 1 1   -4  -11   15 o  136.065   4.9122  139.615   7.7415  132.514   6.0489 7.100739 9.824429 
1 1 1   -4  -11   16 o   60.702   2.5831   61.946   4.0428   59.457   3.2163 2.488464 5.166137 
1 1 1   -4  -11   17 o   77.250   2.9081   75.846   4.6947   78.654   3.4334 -2.808151 5.816160 
1 1 1   -4  -11   18 o   62.589   2.6394   62.512   4.2563   62.665   3.1226 -0.1537361 5.278859 
1 1 1   -4  -11   19 o   33.071   3.0273   30.954   4.7427   35.187   3.7636 -4.232998 6.054559 
1 1 1   -4  -11   20 f   71.151   2.8217   69.518   3.9900   72.784   3.9909 -3.266365 5.643321 
1 1 1   -4  -11   21 o   37.822   2.6411   33.680   3.4821   41.965   3.9720 -8.284622 5.282238 
1 1 1   -4  -11   22 o   50.207   2.9702   47.335   3.8516   53.078   4.5226 -5.743870 5.940454 
1 1 1   -4  -11   23 o   28.036   3.9704   29.282   5.3548   26.791   5.8637 2.491096 7.940845 
1 1 1   -4  -11   24 o   48.821   3.0488   57.336   3.2420   40.307   5.1642 17.02953 6.097511 
1 1 1   -4  -11   25 o   51.878   3.5329   53.691   4.3494   50.064   5.5685 3.627060 7.065806 
1 1 1   -4  -11   26 o   57.920   3.3992   56.322   4.4879   59.518   5.1066 -3.196583 6.798463 
1 1 1   -4  -11   27 o   17.400   4.5792   20.869   6.7329   13.931   6.2085 6.938684 9.158431 
1 1 1   -4  -11   28 o   13.106   4.1880   15.154   6.4350   11.058   5.3617 4.096114 8.375961 
1 1 1   -4  -10    1 o  166.266   4.0350  164.840   6.5931  167.692   4.6537 -2.852142 8.070065 
1 1 1   -4  -10    2 o  320.627   8.6407  319.242   12.842  322.012   11.564 -2.769745 17.28131 
1 1 1   -4  -10    3 f  249.967   6.9308  251.597   9.2261  248.337   10.345 3.260086 13.86166 
1 1 1   -4  -10    4 o  165.969   4.8462  175.388   6.4259  156.549   7.2560 18.83878 9.692361 
1 1 1   -4  -10    5 o  152.639   5.4195  152.639   5.4195  ?   ?       ?      ? 
1 1 1   -4  -10    6 f  126.959   3.7881  123.108   5.5362  130.809   5.1720 -7.701225 7.576204 
1 1 1   -4  -10    7 o  134.734   3.5532  133.745   5.3777  135.722   4.6456 -1.977112 7.106406 
1 1 1   -4  -10    8 o  259.071   7.0205  255.846   10.492  262.295   9.3310 -6.448822 14.04103 
1 1 1   -4  -10    9 o  226.621   6.1776  226.419   9.0274  226.824   8.4353 -0.4044952 12.35510 
1 1 1   -4  -10   10 o   77.315   3.0972   85.798   3.1931   68.831   5.3081 16.96687 6.194497 
1 1 1   -4  -10   11 o  106.298   3.7899  105.643   5.0185  106.952   5.6804 -1.308777 7.579715 
1 1 1   -4  -10   12 o  182.241   5.3375  180.336   7.2781  184.146   7.8093 -3.809219 10.67498 
1 1 1   -4  -10   13 o   15.722   3.4520   13.941   5.3585   17.503   4.3535 -3.562111 6.904072 
1 1 1   -4  -10   14 o   67.696   2.6498   66.568   3.7484   68.825   3.7464 -2.257057 5.299600 
1 1 1   -4  -10   15 o  139.662   4.8034  141.801   7.8232  137.522   5.5755 4.278931 9.606720 
1 1 1   -4  -10   16 o   43.723   2.4067   43.447   3.8129   43.998   2.9379 -0.5514069 4.813489 
1 1 1   -4  -10   17 o  142.796   5.0087  145.260   8.2601  140.331   5.6674 4.928970 10.01748 
1 1 1   -4  -10   18 o   85.808   2.5796   87.761   3.2807   83.855   3.9817 3.905502 5.159186 
1 1 1   -4  -10   19 o   34.322   2.9043   38.304   3.9224   30.339   4.2842 7.965883 5.808620 
1 1 1   -4  -10   20 o   44.799   2.7056   45.537   3.7106   44.061   3.9386 1.476563 5.411166 
1 1 1   -4  -10   21 o   36.770   2.8870   34.993   4.2369   38.548   3.9227 -3.554794 5.774013 
1 1 1   -4  -10   22 o   24.088   3.8542   23.862   5.2957   24.314   5.6012 -0.4519196 7.708306 
1 1 1   -4  -10   23 o   81.732   3.3624   82.669   4.3957   80.795   5.0893 1.873894 6.724790 
1 1 1   -4  -10   24 o   41.506   3.9820   60.356   3.2426   22.657   7.2741 37.69926 7.964097 
1 1 1   -4  -10   25 o   13.354   4.0497   13.732   5.6291   12.976   5.8235 0.7557659 8.099400 
1 1 1   -4  -10   26 o   15.811   4.1601   18.711   5.9616   12.911   5.8039 5.800156 8.320213 
1 1 1   -4  -10   27 o   28.806   4.2720   30.499   4.8515   27.114   7.0329 3.385166 8.543957 
1 1 1   -4  -10   28 o   13.785   4.2874   14.030   5.9825   13.539   6.1430 0.4910936 8.574838 
1 1 1   -4   -9    1 o  174.156   4.2600  174.267   7.1806  174.045   4.5859 0.2221832 8.520042 
1 1 1   -4   -9    2 o  240.766   6.3747  238.050   9.1152  243.483   8.9141 -5.432907 12.74944 
1 1 1   -4   -9    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -9    4 o  380.226   14.813  ?   ?   380.226   14.813      ?      ? 
1 1 1   -4   -9    5 o  111.991   3.0796  112.798   4.3002  111.184   4.4097 1.613647 6.159284 
1 1 1   -4   -9    6 o  188.591   4.9986  187.027   7.4487  190.155   6.6679 -3.127975 9.997174 
1 1 1   -4   -9    7 o  120.759   3.2725  120.189   4.9211  121.330   4.3151 -1.140762 6.544994 
1 1 1   -4   -9    8 o  140.154   3.8044  135.066   5.4890  145.241   5.2694 -10.17462 7.608897 
1 1 1   -4   -9    9 o  151.091   4.3360  157.524   6.0316  144.657   6.2310 12.86711 8.672061 
1 1 1   -4   -9   10 o  111.308   3.1991  111.516   4.4672  111.100   4.5805 0.4162064 6.398219 
1 1 1   -4   -9   11 o  151.085   4.8378  167.646   5.8311  134.524   7.7212 33.12128 9.675665 
1 1 1   -4   -9   12 o  119.852   4.4305  117.398   6.3699  122.306   6.1597 -4.907616 8.861049 
1 1 1   -4   -9   13 o  198.495   7.5784  196.319   11.471  200.671   9.9065 -4.352020 15.15678 
1 1 1   -4   -9   14 o  115.818   4.1987  127.257   6.4869  104.380   5.3327 22.87675 8.397477 
1 1 1   -4   -9   15 o  124.076   3.8520  126.632   5.8592  121.519   5.0020 5.113167 7.703922 
1 1 1   -4   -9   16 o   83.337   3.0629   91.592   4.2965   75.082   4.3664 16.51006 6.125831 
1 1 1   -4   -9   17 o   23.507   3.1751   28.543   4.2720   18.471   4.6984 10.07197 6.350191 
1 1 1   -4   -9   18 o  117.115   3.7356  115.933   6.0312  118.297   4.4094 -2.363701 7.471203 
1 1 1   -4   -9   19 o   49.887   2.1386   44.428   3.0846   55.346   2.9630 -10.91811 4.277145 
1 1 1   -4   -9   20 o   38.085   2.5273   35.753   3.5742   40.417   3.5742 -4.664127 5.054618 
1 1 1   -4   -9   21 o   67.985   2.7334   67.161   3.6383   68.809   4.0803 -1.648109 5.466789 
1 1 1   -4   -9   22 o   59.087   2.7253   62.597   3.6301   55.577   4.0659 7.020042 5.450661 
1 1 1   -4   -9   23 o   34.373   3.0110   35.352   3.6560   33.394   4.7850 1.957180 6.021901 
1 1 1   -4   -9   24 o   15.458   4.0593   17.381   5.6920   13.536   5.7890 3.844875 8.118581 
1 1 1   -4   -9   25 o   37.207   3.1005   36.704   3.7078   37.709   4.9704 -1.004322 6.201008 
1 1 1   -4   -9   26 o   23.670   4.3336   20.366   5.8415   26.975   6.4030 -6.609404 8.667277 
1 1 1   -4   -9   27 o   42.362   3.2879   41.586   3.6508   43.138   5.4692 -1.552074 6.575754 
1 1 1   -4   -9   28 o   17.168   4.4774   18.914   6.1992   15.422   6.4621 3.492985 8.954846 
1 1 1   -4   -9   29 o   21.274   4.5547   25.067   5.8504   17.480   6.9825 7.587353 9.109492 
1 1 1   -4   -8    1 o   28.004   1.0112   27.145   1.6741   28.863   1.1348 -1.718002 2.022480 
1 1 1   -4   -8    2 o  205.527   5.8026  207.855   8.1221  203.199   8.2893 4.656494 11.60527 
1 1 1   -4   -8    3 o  171.633   5.0576  166.375   7.1812  176.891   7.1237 -10.51590 10.11518 
1 1 1   -4   -8    4 o  219.672   5.6499  221.223   7.8848  218.121   8.0940 3.102386 11.29973 
1 1 1   -4   -8    5 o  231.079   6.3591  231.814   8.3293  230.344   9.6112 1.470718 12.71819 
1 1 1   -4   -8    6 o   67.725   1.9710   66.694   2.9300   68.755   2.6371 -2.060745 3.941983 
1 1 1   -4   -8    7 o  192.941   7.8823  192.941   7.8823  ?   ?       ?      ? 
1 1 1   -4   -8    8 o  191.817   5.4500  192.208   7.4790  191.425   7.9293 0.7834320 10.89991 
1 1 1   -4   -8    9 f  144.347   4.0806  145.490   5.6638  143.204   5.8759 2.286743 8.161184 
1 1 1   -4   -8   10 o  284.994   11.795  284.994   11.795  ?   ?       ?      ? 
1 1 1   -4   -8   11 o   28.740   1.9212   27.049   2.7379   30.431   2.6960 -3.382753 3.842425 
1 1 1   -4   -8   12 o  109.413   3.3886  110.298   4.9669  108.529   4.6109 1.769165 6.777170 
1 1 1   -4   -8   13 o   81.260   2.6097   81.804   3.4967   80.717   3.8750 1.087334 5.219427 
1 1 1   -4   -8   14 o  143.987   4.6319  135.600   5.9847  152.373   7.0710 -16.77258 9.263719 
1 1 1   -4   -8   15 o   74.321   2.5778   75.904   3.9677   72.738   3.2921 3.165825 5.155598 
1 1 1   -4   -8   16 o   68.186   2.7914   80.411   3.9594   55.960   3.9359 24.45095 5.582866 
1 1 1   -4   -8   17 o   35.445   1.9339   35.281   2.4227   35.608   3.0152 -0.3269501 3.867900 
1 1 1   -4   -8   18 o  107.264   3.3069  106.370   4.7819  108.158   4.5690 -1.787445 6.613771 
1 1 1   -4   -8   19 o   35.542   2.4738   37.753   3.5278   33.330   3.4689 4.423191 4.947586 
1 1 1   -4   -8   20 o   52.312   2.3315   51.262   3.1715   53.361   3.4184 -2.098522 4.663042 
1 1 1   -4   -8   21 o   56.667   2.2957   55.896   2.9123   57.437   3.5494 -1.541843 4.591326 
1 1 1   -4   -8   22 o   66.877   2.6688   67.361   3.6474   66.393   3.8969 0.9678116 5.337588 
1 1 1   -4   -8   23 o   23.752   3.8640   20.526   5.5593   26.978   5.3680 -6.451504 7.727921 
1 1 1   -4   -8   24 o   36.428   3.0851   37.041   3.5615   35.814   5.0385 1.227325 6.170165 
1 1 1   -4   -8   25 o   31.047   3.7562   34.434   3.8195   27.660   6.4689 6.774326 7.512318 
1 1 1   -4   -8   26 o   14.601   4.1837   12.295   5.3378   16.906   6.4436 -4.610976 8.367341 
1 1 1   -4   -8   27 o   25.093   4.1080   20.122   6.0826   30.065   5.5232 -9.943205 8.216056 
1 1 1   -4   -8   28 o   16.780   4.3226   19.405   6.1511   14.156   6.0747 5.249078 8.645120 
1 1 1   -4   -8   29 o   13.190   4.0275   14.346   5.8986   12.035   5.4854 2.310653 8.054944 
1 1 1   -4   -8   30 o   21.197   5.1962   23.554   6.5415   18.840   8.0754 4.714157 10.39250 
1 1 1   -4   -7    1 o   61.324   1.4959   65.740   2.2378   56.907   1.9858 8.833153 2.991879 
1 1 1   -4   -7    2 o   57.048   1.6776   58.529   2.3316   55.568   2.4126 2.960785 3.355120 
1 1 1   -4   -7    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -7    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -7    6 o  246.289   6.8621  244.879   9.9740  247.699   9.4273 -2.820099 13.72424 
1 1 1   -4   -7    7 o  322.106   8.2540  318.997   11.779  325.216   11.566 -6.219116 16.50795 
1 1 1   -4   -7    8 o  216.116   5.7322  213.440   8.3726  218.791   7.8315 -5.350937 11.46444 
1 1 1   -4   -7    9 o  110.261   3.4475  116.469   4.0130  104.054   5.6068 12.41582 6.894923 
1 1 1   -4   -7   10 o  122.367   3.6462  126.692   5.0156  118.043   5.2937 8.648964 7.292458 
1 1 1   -4   -7   11 o  100.908   2.7218  102.055   3.9294   99.762   3.7673 2.292656 5.443565 
1 1 1   -4   -7   12 o  170.844   6.5346  170.844   6.5346  ?   ?       ?      ? 
1 1 1   -4   -7   13 f   62.152   2.5544   62.923   3.1884   61.382   3.9918 1.540470 5.108843 
1 1 1   -4   -7   14 o  108.418   3.1092  110.419   4.1489  106.417   4.6318 4.002098 6.218309 
1 1 1   -4   -7   15 o   61.589   2.2420   61.585   3.3034   61.593   3.0321 -0.8308411E-02 4.483962 
1 1 1   -4   -7   16 o   65.689   2.3365   62.747   2.8687   68.631   3.6887 -5.883850 4.672919 
1 1 1   -4   -7   17 o   32.664   2.3980   30.478   3.6868   34.850   3.0673 -4.371666 4.795925 
1 1 1   -4   -7   18 o   49.883   2.1264   47.456   3.2603   52.309   2.7306 -4.853558 4.252743 
1 1 1   -4   -7   19 o  105.269   3.0540  103.747   3.9688  106.792   4.6428 -3.044540 6.107970 
1 1 1   -4   -7   20 o   97.097   3.4148   96.811   5.1271   97.383   4.5118 -0.5720215 6.829622 
1 1 1   -4   -7   21 o   59.013   2.4809   58.438   3.5984   59.588   3.4162 -1.149662 4.961741 
1 1 1   -4   -7   22 o   59.297   2.4564   56.452   3.3403   62.142   3.6024 -5.689735 4.912738 
1 1 1   -4   -7   23 o   13.552   3.8456   12.538   5.2878   14.565   5.5853 -2.027429 7.691258 
1 1 1   -4   -7   24 o   23.561   3.9138   23.815   5.2445   23.307   5.8110 0.5080719 7.827670 
1 1 1   -4   -7   25 o   58.336   2.7255   58.626   3.3630   58.047   4.2898 0.5785065 5.450903 
1 1 1   -4   -7   26 o   53.259   2.4513   52.175   3.5879   54.342   3.3409 -2.167152 4.902556 
1 1 1   -4   -7   27 o   22.570   4.2264   18.715   6.0781   26.424   5.8742 -7.708584 8.452802 
1 1 1   -4   -7   28 o   18.859   4.2092   18.447   5.1713   19.271   6.6428 -0.8243446 8.418354 
1 1 1   -4   -7   29 o   16.649   4.5188   12.528   5.5007   20.771   7.1708 -8.242388 9.037566 
1 1 1   -4   -7   30 o   14.124   4.2223   15.064   6.1177   13.184   5.8210 1.880235 8.444504 
1 1 1   -4   -6    1 o   33.297   0.8856   32.449   1.4417   34.145   1.0288 -1.695610 1.771132 
1 1 1   -4   -6    2 f  203.539   5.7916  202.605   8.4333  204.473   7.9405 -1.868774 11.58329 
1 1 1   -4   -6    3 o  201.137   5.6431  199.323   7.7484  202.950   8.2061 -3.626724 11.28622 
1 1 1   -4   -6    4 o  264.326   6.9843  263.806   10.013  264.845   9.7400 -1.038483 13.96870 
1 1 1   -4   -6    5 o  144.653   3.8816  142.944   5.3320  146.362   5.6424 -3.418198 7.763148 
1 1 1   -4   -6    6 o  184.388   5.3298  186.891   6.7637  181.885   8.2388 5.005539 10.65954 
1 1 1   -4   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -6    8 o  442.815   16.183  ?   ?   442.815   16.183      ?      ? 
1 1 1   -4   -6    9 o  199.376   7.0337  199.376   7.0337  ?   ?       ?      ? 
1 1 1   -4   -6   10 o   73.148   2.1807   73.016   2.8745   73.280   3.2800 -0.2636566 4.361349 
1 1 1   -4   -6   11 o  163.047   4.8867  176.035   6.1219  150.059   7.6184 25.97635 9.773373 
1 1 1   -4   -6   12 o  143.830   4.4441  153.644   5.8421  134.016   6.6984 19.62738 8.888185 
1 1 1   -4   -6   13 o   83.155   2.9222   84.049   3.5478   82.261   4.6445 1.787498 5.844457 
1 1 1   -4   -6   14 o  268.798   8.4987  264.524   12.250  273.072   11.783 -8.547455 16.99742 
1 1 1   -4   -6   15 f   69.164   2.2124   69.637   3.1325   68.692   3.1251 0.9447861 4.424740 
1 1 1   -4   -6   16 o  122.319   3.8923  121.467   5.8888  123.171   5.0913 -1.703796 7.784563 
1 1 1   -4   -6   17 o   61.083   2.1388   59.638   2.8763   62.528   3.1661 -2.889668 4.277526 
1 1 1   -4   -6   18 o   97.535   3.8383  107.131   5.0109   87.939   5.8155 19.19254 7.676526 
1 1 1   -4   -6   19 o   56.658   3.2145   56.658   3.2145  ?   ?       ?      ? 
1 1 1   -4   -6   20 o  100.995   2.8258   97.144   3.7498  104.845   4.2283 -7.700371 5.651501 
1 1 1   -4   -6   21 o   89.857   2.7300   89.887   3.6187   89.827   4.0887 0.6076050E-01 5.460021 
1 1 1   -4   -6   22 o   33.632   2.4470   33.655   2.9652   33.609   3.8936 0.4636765E-01 4.894099 
1 1 1   -4   -6   23 o   77.780   2.7073   76.061   3.5581   79.499   4.0814 -3.438538 5.414575 
1 1 1   -4   -6   24 o   41.805   2.3283   41.119   3.2121   42.491   3.3715 -1.371765 4.656651 
1 1 1   -4   -6   25 o   31.374   2.8523   28.752   3.8378   33.997   4.2207 -5.245077 5.704652 
1 1 1   -4   -6   26 o   39.762   2.9635   35.474   4.0875   44.050   4.2920 -8.576733 5.926923 
1 1 1   -4   -6   27 o   42.252   3.0024   40.033   4.1334   44.472   4.3557 -4.438423 6.004758 
1 1 1   -4   -6   28 o   47.356   2.6379   48.626   4.0075   46.087   3.4313 2.538338 5.275788 
1 1 1   -4   -6   29 o   23.936   4.4758   21.711   5.9662   26.162   6.6735 -4.450117 8.951587 
1 1 1   -4   -6   30 o   17.492   4.5157   20.477   6.4745   14.507   6.2965 5.969826 9.031331 
1 1 1   -4   -6   31 o   21.517   4.8809   22.873   6.4933   20.160   7.2890 2.713505 9.761814 
1 1 1   -4   -5    1 o  148.839   3.5981  154.777   5.7088  142.900   4.3813 11.87669 7.196293 
1 1 1   -4   -5    2 o  123.887   3.4091  123.021   5.0147  124.753   4.6196 -1.732292 6.818161 
1 1 1   -4   -5    3 o  138.973   3.8459  141.569   5.0329  136.377   5.8168 5.191391 7.691891 
1 1 1   -4   -5    4 f  105.443   3.0029  106.024   4.2451  104.863   4.2485 1.160698 6.005882 
1 1 1   -4   -5    5 o  180.506   4.5994  180.104   6.6524  180.908   6.3532 -0.8038483 9.198779 
1 1 1   -4   -5    6 o  308.835   11.228  ?   ?   308.835   11.228      ?      ? 
1 1 1   -4   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -5    8 o   80.557   2.4629   84.020   2.8185   77.094   4.0397 6.926056 4.925781 
1 1 1   -4   -5    9 o  174.485   6.4094  174.485   6.4094  ?   ?       ?      ? 
1 1 1   -4   -5   10 o  206.688   5.9289  212.019   8.4596  201.357   8.3093 10.66222 11.85786 
1 1 1   -4   -5   11 o   97.143   3.6161   98.876   4.3342   95.409   5.7895 3.467285 7.232112 
1 1 1   -4   -5   12 o  111.136   3.8188  115.721   4.3625  106.552   6.2690 9.168938 7.637557 
1 1 1   -4   -5   13 o   78.961   3.0094   75.432   4.7271   82.489   3.7256 -7.057259 6.018768 
1 1 1   -4   -5   14 o   70.588   2.3986   73.725   3.4859   67.452   3.2956 6.272964 4.797168 
1 1 1   -4   -5   15 o   43.796   2.0699   43.649   2.7600   43.942   3.0855 -0.2931633 4.139793 
1 1 1   -4   -5   16 o   61.395   2.1005   61.525   2.5650   61.264   3.3270 0.2611771 4.200954 
1 1 1   -4   -5   17 o   38.932   2.0656   40.291   3.0274   37.573   2.8110 2.717251 4.131210 
1 1 1   -4   -5   18 o   68.776   2.3610   69.318   3.3433   68.233   3.3345 1.085594 4.721939 
1 1 1   -4   -5   19 o  101.978   2.6997   98.079   3.7575  105.878   3.8774 -7.798904 5.399353 
1 1 1   -4   -5   20 o  104.161   2.8529  103.486   3.8710  104.837   4.1920 -1.351158 5.705882 
1 1 1   -4   -5   21 o   95.013   2.6463   94.569   3.5191   95.458   3.9531 -0.8892822 5.292567 
1 1 1   -4   -5   22 f   71.588   2.4479   67.103   3.1715   76.073   3.7296 -8.970230 4.895738 
1 1 1   -4   -5   23 o   68.767   2.5584   68.294   3.6666   69.240   3.5689 -0.9455566 5.116766 
1 1 1   -4   -5   24 o   25.059   3.4904   19.671   5.8669   30.447   3.7830 -10.77551 6.980800 
1 1 1   -4   -5   25 o   15.022   3.7729   13.278   5.0448   16.766   5.6115 -3.487392 7.545759 
1 1 1   -4   -5   26 o   23.779   3.8462   22.296   5.2807   25.262   5.5936 -2.966604 7.692462 
1 1 1   -4   -5   27 o   41.200   2.8624   40.058   3.9578   42.342   4.1363 -2.283821 5.724813 
1 1 1   -4   -5   28 o   30.735   3.8148   35.286   4.3596   26.185   6.2613 9.101068 7.629566 
1 1 1   -4   -5   29 o   11.820   3.8144   9.3613   4.5272   14.279   6.1404 -4.917604 7.628869 
1 1 1   -4   -5   30 o   15.651   4.4535   12.555   5.6700   18.748   6.8692 -6.193589 8.906989 
1 1 1   -4   -5   31 o   30.923   4.6437   27.331   6.8448   34.514   6.2773 -7.183899 9.287414 
1 1 1   -4   -4    1 o  152.625   3.4688  156.288   5.4855  148.961   4.2474 7.327301 6.937685 
1 1 1   -4   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -4    4 o   32.456   0.9226   33.025   1.3483   31.887   1.2595 1.138748 1.845106 
1 1 1   -4   -4    5 o  225.542   6.4732  224.107   8.8690  226.976   9.4312 -2.868988 12.94630 
1 1 1   -4   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -4    7 o   86.794   3.2265   86.794   3.2265  ?   ?       ?      ? 
1 1 1   -4   -4    8 o  408.328   14.997  408.328   14.997  ?   ?       ?      ? 
1 1 1   -4   -4    9 o  271.192   10.635  271.192   10.635  ?   ?       ?      ? 
1 1 1   -4   -4   10 o  327.292   12.549  327.292   12.549  ?   ?       ?      ? 
1 1 1   -4   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -4   12 o  132.599   3.9410  133.071   5.2701  132.127   5.8610 0.9440460 7.881955 
1 1 1   -4   -4   13 o   40.036   1.7393   39.678   2.1401   40.395   2.7424 -0.7168732 3.478681 
1 1 1   -4   -4   14 f  150.047   4.6572  152.588   5.9220  147.506   7.1895 5.082474 9.314434 
1 1 1   -4   -4   15 f   30.366   2.0859   30.938   2.2760   29.794   3.4962 1.143642 4.171722 
1 1 1   -4   -4   16 o   73.909   2.4210   72.337   3.3753   75.481   3.4716 -3.143829 4.841994 
1 1 1   -4   -4   17 o   25.921   2.0990   27.338   2.9647   24.504   2.9721 2.834272 4.197982 
1 1 1   -4   -4   18 o   72.501   2.5504   69.920   3.8027   75.082   3.3996 -5.162216 5.100787 
1 1 1   -4   -4   19 o  125.979   3.9062  132.878   4.8786  119.081   6.1018 13.79648 7.812379 
1 1 1   -4   -4   20 o   69.892   2.2616   69.063   3.0156   70.722   3.3712 -1.659462 4.523137 
1 1 1   -4   -4   21 f   70.199   2.2444   69.849   2.8997   70.549   3.4265 -0.6998062 4.488774 
1 1 1   -4   -4   22 o   59.609   2.3563   42.077   3.7376   77.140   2.8703 -35.06293 4.712513 
1 1 1   -4   -4   23 o   34.635   2.6460   37.395   3.8852   31.875   3.5931 5.520481 5.291937 
1 1 1   -4   -4   24 o   39.663   2.3374   40.670   3.1528   38.656   3.4518 2.014431 4.674884 
1 1 1   -4   -4   25 o   47.222   2.7318   34.165   3.9759   60.279   3.7474 -26.11362 5.463575 
1 1 1   -4   -4   26 o   37.639   2.9636   42.072   3.3586   33.206   4.8837 8.865868 5.927146 
1 1 1   -4   -4   27 o   53.361   2.8887   44.186   4.0707   62.537   4.0998 -18.35100 5.777461 
1 1 1   -4   -4   28 o   45.042   2.9590   46.479   3.2774   43.605   4.9275 2.874306 5.917950 
1 1 1   -4   -4   29 o   27.797   3.9580   24.516   5.3579   31.078   5.8272 -6.562634 7.915998 
1 1 1   -4   -4   30 o   13.175   3.9336   12.335   5.1616   14.015   5.9372 -1.679498 7.867199 
1 1 1   -4   -4   31 o   20.285   3.9891   13.825   5.9250   26.745   5.3429 -12.91992 7.978243 
1 1 1   -4   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -3    2 o  142.361   6.1280  ?   ?   142.361   6.1280      ?      ? 
1 1 1   -4   -3    3 o  124.323   3.0669  123.620   4.3472  125.025   4.3273 -1.405838 6.133846 
1 1 1   -4   -3    4 o   69.354   1.8078   69.927   2.4930   68.781   2.6187 1.145256 3.615618 
1 1 1   -4   -3    5 o   31.462   1.2190   33.129   1.1997   29.794   2.1225 3.334188 2.438089 
1 1 1   -4   -3    6 o  109.326   3.1111  112.795   4.2692  105.856   4.5266 6.939171 6.222227 
1 1 1   -4   -3    7 o  101.689   2.9402   96.648   4.5732  106.731   3.6965 -10.08352 5.880345 
1 1 1   -4   -3    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -3   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -3   12 o  151.139   4.4474  164.529   5.8788  137.747   6.6751 26.78204 8.894808 
1 1 1   -4   -3   13 o  135.680   6.9479  ?   ?   135.680   6.9479      ?      ? 
1 1 1   -4   -3   14 o  123.796   4.1176  123.790   5.4251  123.802   6.1957 -0.1264191E-01 8.235242 
1 1 1   -4   -3   15 o   84.898   3.1339   87.999   4.0089   81.796   4.8180 6.202324 6.267705 
1 1 1   -4   -3   16 o   54.647   1.9605   50.639   2.7742   58.656   2.7708 -8.016876 3.920943 
1 1 1   -4   -3   17 o  158.255   4.7255  166.168   6.5032  150.343   6.8577 15.82516 9.450925 
1 1 1   -4   -3   18 o   52.430   1.9040   52.381   2.5746   52.479   2.8057 -0.9823608E-01 3.807989 
1 1 1   -4   -3   19 o   42.163   1.8982   43.664   2.4971   40.662   2.8597 3.001801 3.796488 
1 1 1   -4   -3   20 o   10.695   2.8208   6.8630   3.3027   14.528   4.5738 -7.664758 5.641570 
1 1 1   -4   -3   21 o  133.047   3.4858  133.639   4.7382  132.455   5.1139 1.184708 6.971559 
1 1 1   -4   -3   22 o   92.735   2.9314   77.385   4.5259  108.086   3.7266 -30.70054 5.862724 
1 1 1   -4   -3   23 o   39.557   2.2497   37.954   3.1379   41.160   3.2247 -3.205059 4.499432 
1 1 1   -4   -3   24 o   67.493   2.4417   58.292   3.5717   76.693   3.3304 -18.40097 4.883441 
1 1 1   -4   -3   25 o   28.180   3.0527   27.145   4.0200   29.215   4.5951 -2.069473 6.105321 
1 1 1   -4   -3   26 o   13.929   3.7629   10.783   4.7536   17.075   5.8343 -6.291204 7.525718 
1 1 1   -4   -3   27 o   16.656   4.0631   16.684   5.8384   16.628   5.6523 0.5619812E-01 8.126259 
1 1 1   -4   -3   28 o   71.925   3.1711   69.543   4.3812   74.306   4.5858 -4.762756 6.342261 
1 1 1   -4   -3   29 o   19.914   4.4637   21.447   6.2771   18.381   6.3479 3.065996 8.927340 
1 1 1   -4   -3   30 o   18.000   4.0910   20.567   5.3562   15.433   6.1852 5.134007 8.182042 
1 1 1   -4   -3   31 o   13.708   4.2086   12.639   5.6298   14.778   6.2574 -2.138875 8.417226 
1 1 1   -4   -3   32 o   24.639   4.6842   23.295   6.7768   25.984   6.4686 -2.689198 9.368416 
1 1 1   -4   -2    1 o   87.588   3.2359  ?   ?    87.588   3.2359      ?      ? 
1 1 1   -4   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -2    5 o  128.157   4.4693  128.157   4.4693  ?   ?       ?      ? 
1 1 1   -4   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -2    8 o   81.186   2.5064   81.975   3.4554   80.396   3.6316 1.578758 5.012824 
1 1 1   -4   -2    9 o  360.022   14.331  ?   ?   360.022   14.331      ?      ? 
1 1 1   -4   -2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -2   11 o   77.377   3.9458  ?   ?    77.377   3.9458      ?      ? 
1 1 1   -4   -2   12 o   98.239   4.8137   98.239   4.8137  ?   ?       ?      ? 
1 1 1   -4   -2   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -2   14 o   80.766   3.7822  ?   ?    80.766   3.7822      ?      ? 
1 1 1   -4   -2   15 o   50.704   2.7507   50.704   2.7507  ?   ?       ?      ? 
1 1 1   -4   -2   16 o   47.526   2.0415   40.806   2.7431   54.246   3.0243 -13.44014 4.083056 
1 1 1   -4   -2   17 o   89.133   3.0510   92.549   4.0512   85.717   4.5632 6.831619 6.102081 
1 1 1   -4   -2   18 o   66.028   2.4446   66.806   3.7549   65.251   3.1313 1.554482 4.889175 
1 1 1   -4   -2   19 o   95.939   2.9723   97.569   3.9570   94.309   4.4362 3.260818 5.944511 
1 1 1   -4   -2   20 o   26.540   2.3351   29.209   2.9109   23.870   3.6521 5.339445 4.670258 
1 1 1   -4   -2   21 o   36.287   2.5668   22.643   4.5143   49.932   2.4443 -27.28886 5.133597 
1 1 1   -4   -2   22 o  137.509   3.8077  137.869   5.2501  137.149   5.5164 0.7200775 7.615356 
1 1 1   -4   -2   23 o  174.408   5.4139  218.656   6.3942  130.160   8.7382 88.49643 10.82780 
1 1 1   -4   -2   24 o   18.388   3.0000   11.076   4.6190   25.700   3.8295 -14.62451 6.000049 
1 1 1   -4   -2   25 o   26.087   3.0679   25.830   3.8937   26.345   4.7421 -0.5151348 6.135854 
1 1 1   -4   -2   26 o   73.239   2.8584   73.335   3.7294   73.142   4.3327 0.1925964 5.716728 
1 1 1   -4   -2   27 o   55.778   3.0601   51.874   4.4747   59.683   4.1752 -7.808990 6.120119 
1 1 1   -4   -2   28 o   39.811   2.9778   36.062   4.0933   43.559   4.3260 -7.496792 5.955655 
1 1 1   -4   -2   29 o   48.917   2.8936   49.509   3.9303   48.324   4.2479 1.185341 5.787243 
1 1 1   -4   -2   30 o   22.558   4.4341   20.476   6.7430   24.640   5.7598 -4.163931 8.868120 
1 1 1   -4   -2   31 o   12.946   3.9940   12.337   5.5827   13.555   5.7132 -1.218259 7.987911 
1 1 1   -4   -2   32 o   15.239   4.4981   14.648   6.2873   15.831   6.4345 -1.182435 8.996245 
1 1 1   -4   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   -1   10 o  114.810   5.0851  114.810   5.0851  ?   ?       ?      ? 
1 1 1   -4   -1   11 f   94.526   4.4424   94.526   4.4424  ?   ?       ?      ? 
1 1 1   -4   -1   12 o  331.454   13.420  ?   ?   331.454   13.420      ?      ? 
1 1 1   -4   -1   13 o  100.094   3.5300  101.940   5.1158   98.247   4.8652 3.693604 7.059904 
1 1 1   -4   -1   14 o   34.234   2.4329   34.234   2.4329  ?   ?       ?      ? 
1 1 1   -4   -1   15 o   34.176   1.7441   33.784   2.3081   34.569   2.6153 -0.7851677 3.488123 
1 1 1   -4   -1   16 o   92.776   3.4393   94.005   4.3906   91.548   5.2951 2.457214 6.878653 
1 1 1   -4   -1   17 f   40.581   1.7948   42.462   2.4775   38.700   2.5977 3.762218 3.589688 
1 1 1   -4   -1   18 o   38.981   1.8919   38.918   2.7620   39.044   2.5863 -0.1252594 3.783870 
1 1 1   -4   -1   19 o  156.754   4.3636  158.717   6.0419  154.791   6.2976 3.926376 8.727217 
1 1 1   -4   -1   20 o  103.237   3.3493  109.983   4.0607   96.492   5.3274 13.49139 6.698566 
1 1 1   -4   -1   21 o   97.414   4.4525   97.414   4.4525  ?   ?       ?      ? 
1 1 1   -4   -1   22 o  126.675   3.3713  129.953   4.6439  123.398   4.8885 6.554245 6.742659 
1 1 1   -4   -1   23 o  214.273   7.6318  214.403   12.394  214.142   8.9089 0.2610016 15.26352 
1 1 1   -4   -1   24 o   20.799   2.9304   11.982   4.7025   29.617   3.4979 -17.63532 5.860738 
1 1 1   -4   -1   25 o   26.188   3.1437   16.821   5.2423   35.554   3.4713 -18.73290 6.287389 
1 1 1   -4   -1   26 o   67.593   2.7314   67.014   3.5429   68.171   4.1581 -1.157059 5.462792 
1 1 1   -4   -1   27 o   70.949   2.3820   68.076   3.6091   73.822   3.1096 -5.746002 4.763946 
1 1 1   -4   -1   28 o   32.256   3.0273   34.105   3.7141   30.406   4.7816 3.699543 6.054665 
1 1 1   -4   -1   29 o   36.901   3.2733   36.765   4.7932   37.036   4.4591 -0.2717705 6.546604 
1 1 1   -4   -1   30 o   22.575   4.0371   14.935   5.7986   30.214   5.6187 -15.27883 8.074213 
1 1 1   -4   -1   31 o   14.401   4.1515   14.086   5.8020   14.715   5.9394 -0.6288395 8.302940 
1 1 1   -4   -1   32 o   17.881   4.4038   19.866   6.3299   15.897   6.1241 3.969000 8.807549 
1 1 1   -4    0    1 o   83.305   2.2343   85.499   3.1861   81.111   3.1333 4.387558 4.468698 
1 1 1   -4    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    6 o   63.855   2.4008   54.191   3.5111   73.518   3.2752 -19.32737 4.801530 
1 1 1   -4    0    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0    9 o  116.350   4.9421  ?   ?   116.350   4.9421      ?      ? 
1 1 1   -4    0   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    0   11 o  157.430   6.1673  ?   ?   157.430   6.1673      ?      ? 
1 1 1   -4    0   12 f   30.474   3.3325   30.474   3.3325  ?   ?       ?      ? 
1 1 1   -4    0   13 o  170.153   5.2772  180.448   7.3418  159.858   7.5825 20.58971 10.55443 
1 1 1   -4    0   14 o   88.958   6.0265   31.186   10.319  146.730   6.2287 -115.5437 12.05295 
1 1 1   -4    0   15 o   36.403   1.9229   43.757   2.5123   29.050   2.9119 14.70682 3.845884 
1 1 1   -4    0   16 o  298.629   13.068  298.629   13.068  ?   ?       ?      ? 
1 1 1   -4    0   17 o   74.748   2.7206   72.336   3.5900   77.160   4.0888 -4.823738 5.441178 
1 1 1   -4    0   18 o   40.702   2.9971   16.326   5.2940   65.078   2.8113 -48.75116 5.994159 
1 1 1   -4    0   19 o   95.175   3.0576   97.742   4.0520   92.607   4.5801 5.134590 6.115180 
1 1 1   -4    0   20 o   37.782   2.1085   37.977   3.0158   37.588   2.9475 0.3885193 4.217008 
1 1 1   -4    0   21 o   55.716   2.1039   53.260   2.9207   58.172   3.0290 -4.911964 4.207751 
1 1 1   -4    0   22 o  124.568   3.4595  110.631   5.1027  138.505   4.6728 -27.87477 6.919029 
1 1 1   -4    0   23 o   82.635   3.2295   57.194   5.4070  108.076   3.5333 -50.88239 6.459050 
1 1 1   -4    0   24 o   39.627   3.1102   23.234   5.4996   56.021   2.9067 -32.78698 6.220500 
1 1 1   -4    0   25 o   31.171   3.0596   19.010   5.0744   43.332   3.4199 -24.32166 6.119255 
1 1 1   -4    0   26 o   25.027   5.2343   25.027   5.2343  ?   ?       ?      ? 
1 1 1   -4    0   27 o   15.415   3.8575   11.850   5.1188   18.981   5.7723 -7.131159 7.715038 
1 1 1   -4    0   28 o   38.332   3.4397   20.530   5.7588   56.135   3.7634 -35.60437 6.879438 
1 1 1   -4    0   29 o   38.176   2.9286   26.828   5.3487   49.523   2.3874 -22.69451 5.857298 
1 1 1   -4    0   30 o   18.546   4.1208   13.580   5.5933   23.512   6.0530 -9.931621 8.241567 
1 1 1   -4    0   31 o   14.856   4.1896   16.002   6.1315   13.710   5.7110 2.291677 8.379143 
1 1 1   -4    0   32 o   12.599   3.9521   12.444   5.5560   12.754   5.6219 -0.3100176 7.904128 
1 1 1   -4    0   33 o   32.944   4.3654   30.228   5.9004   35.660   6.4353 -5.431499 8.730809 
1 1 1   -4    1    1 f  184.711   5.3177  185.278   7.5335  184.144   7.5072 1.134430 10.63539 
1 1 1   -4    1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1    3 o  112.901   3.3249  115.086   4.6729  110.717   4.7313 4.368637 6.649889 
1 1 1   -4    1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1    5 o  113.325   4.6775  113.325   4.6775  ?   ?       ?      ? 
1 1 1   -4    1    6 f   40.974   1.4004   48.080   1.8955   33.867   2.0620 14.21294 2.800852 
1 1 1   -4    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1    8 o   30.132   2.2278   30.132   2.2278  ?   ?       ?      ? 
1 1 1   -4    1    9 o   28.445   2.1559   28.445   2.1559  ?   ?       ?      ? 
1 1 1   -4    1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    1   11 o  102.781   4.8413  102.781   4.8413  ?   ?       ?      ? 
1 1 1   -4    1   12 o   26.307   2.7917   26.307   2.7917  ?   ?       ?      ? 
1 1 1   -4    1   13 o   52.806   3.5620   17.197   6.2551   88.414   3.4093 -71.21748 7.123920 
1 1 1   -4    1   14 o  181.092   7.7338  181.092   7.7338  ?   ?       ?      ? 
1 1 1   -4    1   15 o   97.078   4.9582   97.078   4.9582  ?   ?       ?      ? 
1 1 1   -4    1   16 o  106.293   5.5143  106.293   5.5143  ?   ?       ?      ? 
1 1 1   -4    1   17 o   78.043   2.9655   99.908   3.8961   56.179   4.4719 43.72906 5.931036 
1 1 1   -4    1   18 o  112.124   3.3154  119.064   4.0930  105.183   5.2168 13.88030 6.630784 
1 1 1   -4    1   19 o   16.495   4.2948   16.495   4.2948  ?   ?       ?      ? 
1 1 1   -4    1   20 f   84.765   2.7477   89.023   3.3067   80.506   4.3893 8.516869 5.495477 
1 1 1   -4    1   21 o   77.675   3.9618   41.934   6.7518  113.415   4.1469 -71.48183 7.923621 
1 1 1   -4    1   22 o   78.539   2.8015   81.515   4.2902   75.564   3.6040 5.951271 5.603100 
1 1 1   -4    1   23 o   67.929   2.2555   67.690   3.1907   68.169   3.1887 -0.4786301 4.510963 
1 1 1   -4    1   24 o   58.871   2.4330   45.647   3.7328   72.094   3.1215 -26.44675 4.865952 
1 1 1   -4    1   25 o   14.635   3.6636   15.113   5.3422   14.156   5.0149 0.9571600 7.327273 
1 1 1   -4    1   26 o   48.010   2.5649   47.347   3.8242   48.673   3.4193 -1.325916 5.129900 
1 1 1   -4    1   27 o   62.675   2.9012   64.479   3.5814   60.872   4.5652 3.607655 5.802351 
1 1 1   -4    1   28 o   61.089   3.8094   61.089   3.8094  ?   ?       ?      ? 
1 1 1   -4    1   29 o   42.752   3.0647   45.491   4.1141   40.013   4.5437 5.477070 6.129497 
1 1 1   -4    1   30 o   20.056   4.3288   22.328   6.1097   17.783   6.1339 4.544949 8.657549 
1 1 1   -4    1   31 o   23.916   4.4257   22.662   5.9528   25.171   6.5508 -2.508938 8.851484 
1 1 1   -4    1   32 o   45.083   3.2713   45.885   3.9817   44.281   5.1915 1.604248 6.542573 
1 1 1   -4    1   33 o   37.163   4.0253   38.854   4.8208   35.471   6.4477 3.382416 8.050681 
1 1 1   -4    2    1 o  169.209   7.1486  169.209   7.1486  ?   ?       ?      ? 
1 1 1   -4    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    5 o  120.352   2.9980  120.348   3.4100  120.356   4.9320 -0.7873535E-02 5.996067 
1 1 1   -4    2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2   12 o   94.421   4.9092  ?   ?    94.421   4.9092      ?      ? 
1 1 1   -4    2   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    2   14 o  143.912   4.4691  144.502   6.3320  143.323   6.3086 1.178970 8.938244 
1 1 1   -4    2   15 f   66.318   4.6085   20.090   7.7524  112.545   4.9853 -92.45486 9.217007 
1 1 1   -4    2   16 o  105.714   3.7766  111.582   4.6602   99.845   5.9442 11.73694 7.553222 
1 1 1   -4    2   17 o   80.072   5.4320  ?   ?    80.072   5.4320      ?      ? 
1 1 1   -4    2   18 o   21.833   3.4312   21.833   3.4312  ?   ?       ?      ? 
1 1 1   -4    2   19 o   62.854   2.2268   63.967   3.0820   61.740   3.2148 2.226551 4.453531 
1 1 1   -4    2   20 o   61.015   2.2879   63.622   3.1471   58.407   3.3217 5.214428 4.575739 
1 1 1   -4    2   21 o   96.480   3.2838   94.928   5.3328   98.031   3.8336 -3.103088 6.567675 
1 1 1   -4    2   22 o   98.749   3.0531   82.602   4.8059  114.896   3.7669 -32.29350 6.106271 
1 1 1   -4    2   23 o   92.034   2.8167  110.759   3.4063   73.309   4.4869 37.44997 5.633410 
1 1 1   -4    2   24 o   66.559   2.4829   80.360   3.0710   52.758   3.9024 27.60185 4.965811 
1 1 1   -4    2   25 o   21.369   2.9032   10.619   4.6333   32.119   3.4994 -21.50051 5.806376 
1 1 1   -4    2   26 o   49.344   2.4776   50.416   3.2740   48.272   3.7195 2.144005 4.955120 
1 1 1   -4    2   27 o   86.785   3.5327   82.299   4.3923   91.272   5.5343 -8.972908 7.065489 
1 1 1   -4    2   28 o   29.397   3.6609   16.809   6.0227   41.985   4.1635 -25.17574 7.321733 
1 1 1   -4    2   29 o   34.168   3.9229   19.772   6.4788   48.564   4.4252 -28.79150 7.845848 
1 1 1   -4    2   30 o   32.448   3.7129   30.569   5.6422   34.327   4.8278 -3.757347 7.425764 
1 1 1   -4    2   31 o   16.335   4.4793   17.530   6.6070   15.141   6.0503 2.389623 8.958682 
1 1 1   -4    2   32 o   37.316   3.7743   36.270   5.6498   38.362   5.0061 -2.091999 7.548613 
1 1 1   -4    2   33 o   32.832   4.2315   28.007   6.8355   37.657   4.9897 -9.649969 8.462925 
1 1 1   -4    3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    3    2 o  117.613   3.4761  112.748   4.9032  122.478   4.9288 -9.729622 6.952283 
1 1 1   -4    3    3 o  166.127   4.5729  166.343   6.0218  165.911   6.8837 0.4327087 9.145861 
1 1 1   -4    3    4 o  173.999   4.8548  173.405   7.2627  174.594   6.4443 -1.189514 9.709617 
1 1 1   -4    3    5 o  181.179   4.2727  183.856   5.0114  178.502   6.9217 5.354248 8.545387 
1 1 1   -4    3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    3    7 o  100.786   2.6403  103.037   3.9108   98.536   3.5482 4.500404 5.280538 
1 1 1   -4    3    8 o   82.728   2.6481   85.081   3.8556   80.375   3.6311 4.706146 5.296234 
1 1 1   -4    3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    3   10 o   91.816   2.9380   93.472   4.1726   90.160   4.1372 3.311951 5.876021 
1 1 1   -4    3   11 o   74.829   3.4952   74.829   3.4952  ?   ?       ?      ? 
1 1 1   -4    3   12 o  191.985   12.696   55.305   22.367  328.666   12.021 -273.3609 25.39218 
1 1 1   -4    3   13 f   37.826   2.9608   15.106   4.9554   60.545   3.2417 -45.43899 5.921567 
1 1 1   -4    3   14 o  105.189   3.4333  117.932   4.5721   92.446   5.1230 25.48583 6.866538 
1 1 1   -4    3   15 o   58.260   2.3241   61.512   2.7544   55.007   3.7441 6.504314 4.648139 
1 1 1   -4    3   16 o   70.993   2.6492   79.213   3.3199   62.773   4.1294 16.43964 5.298424 
1 1 1   -4    3   17 o   54.636   3.8152   17.975   6.6857   91.297   3.6776 -73.32211 7.630421 
1 1 1   -4    3   18 o   81.928   2.6069   83.076   3.3228   80.780   4.0177 2.295990 5.213717 
1 1 1   -4    3   19 o   64.082   2.1271   62.072   2.9783   66.093   3.0378 -4.020618 4.254241 
1 1 1   -4    3   20 o   42.080   2.2482   53.812   2.7230   30.349   3.5781 23.46350 4.496334 
1 1 1   -4    3   21 o   80.239   2.6036   80.304   3.5897   80.174   3.7722 0.1294708 5.207215 
1 1 1   -4    3   22 o  113.162   3.2122  122.910   4.2999  103.414   4.7733 19.49641 6.424393 
1 1 1   -4    3   23 f   26.429   2.7927   11.472   4.7861   41.387   2.8791 -29.91498 5.585307 
1 1 1   -4    3   24 o   63.257   2.3312   60.492   3.4279   66.022   3.1602 -5.529789 4.662327 
1 1 1   -4    3   25 o   30.000   3.0722   12.944   5.2292   47.057   3.2262 -34.11342 6.144344 
1 1 1   -4    3   26 o   55.961   2.4382   54.379   3.3930   57.543   3.5024 -3.163082 4.876348 
1 1 1   -4    3   27 o   57.982   4.1545   15.556   6.8796  100.408   4.6596 -84.85257 8.309060 
1 1 1   -4    3   28 o   36.739   2.9981   34.472   4.3410   39.007   4.1363 -4.535137 5.996132 
1 1 1   -4    3   29 o   29.722   3.5226   23.608   5.6129   35.835   4.2582 -12.22672 7.045297 
1 1 1   -4    3   30 o   32.373   3.9193   16.399   6.4047   48.347   4.5191 -31.94772 7.838524 
1 1 1   -4    3   31 o   16.746   4.5230   15.616   6.4218   17.876   6.3712 -2.259964 9.046058 
1 1 1   -4    3   32 o   16.938   4.5227   19.202   6.8256   14.674   5.9354 4.528017 9.045370 
1 1 1   -4    3   33 o   48.184   4.5867   33.710   7.5341   62.658   5.2335 -28.94827 9.173446 
1 1 1   -4    4    1 o  147.174   4.3936  147.288   6.2017  147.061   6.2253 0.2273865 8.787217 
1 1 1   -4    4    2 o  113.623   3.3408  115.087   4.7699  112.160   4.6788 2.927711 6.681581 
1 1 1   -4    4    3 o  178.450   5.1441  179.509   7.1047  177.391   7.4410 2.118393 10.28813 
1 1 1   -4    4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    4    5 o  185.833   5.4221  186.526   7.5397  185.141   7.7943 1.385345 10.84428 
1 1 1   -4    4    6 o  210.185   8.4063  ?   ?   210.185   8.4063      ?      ? 
1 1 1   -4    4    7 o  307.279   12.414  307.279   12.414  ?   ?       ?      ? 
1 1 1   -4    4    8 o   88.818   2.3472   93.487   2.6724   84.150   3.8594 9.336594 4.694321 
1 1 1   -4    4    9 o  137.763   7.6026  137.763   7.6026  ?   ?       ?      ? 
1 1 1   -4    4   10 o  315.406   12.237  ?   ?   315.406   12.237      ?      ? 
1 1 1   -4    4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    4   13 o  174.990   7.3722  174.990   7.3722  ?   ?       ?      ? 
1 1 1   -4    4   14 o  129.884   4.4665  135.199   6.2622  124.568   6.3704 10.63153 8.932983 
1 1 1   -4    4   15 o  172.499   7.3043  172.499   7.3043  ?   ?       ?      ? 
1 1 1   -4    4   16 o   65.163   2.3525   57.046   3.4624   73.281   3.1856 -16.23509 4.704960 
1 1 1   -4    4   17 o  152.696   4.7413  144.440   7.1768  160.952   6.1977 -16.51224 9.482512 
1 1 1   -4    4   18 o   57.985   2.5406   61.934   3.6734   54.036   3.5107 7.897240 5.081192 
1 1 1   -4    4   19 o  132.680   4.0374  132.484   5.3884  132.877   6.0139 -0.3929749 8.074791 
1 1 1   -4    4   20 o   85.537   4.7529   43.868   8.0228  127.207   5.0987 -83.33911 9.505897 
1 1 1   -4    4   21 o   43.568   3.2176   16.380   5.7396   70.756   2.9102 -54.37566 6.435235 
1 1 1   -4    4   22 o   27.204   2.9794   15.483   5.3552   38.925   2.6133 -23.44252 5.958791 
1 1 1   -4    4   23 o   72.425   3.5070   39.338   6.3197  105.513   3.0424 -66.17477 7.013915 
1 1 1   -4    4   24 o   41.480   2.2718   40.861   3.3670   42.099   3.0509 -1.238232 4.543636 
1 1 1   -4    4   25 o   65.366   2.5176   67.341   3.5036   63.390   3.6165 3.950470 5.035265 
1 1 1   -4    4   26 o   29.467   3.1700   13.148   5.3474   45.786   3.4061 -32.63803 6.340054 
1 1 1   -4    4   27 o   87.023   3.3674   85.036   4.7829   89.010   4.7415 -3.974228 6.734842 
1 1 1   -4    4   28 o   18.934   3.7424   12.388   5.3869   25.480   5.1966 -13.09164 7.484876 
1 1 1   -4    4   29 o   72.578   3.0837   71.447   4.1516   73.709   4.5609 -2.262047 6.167485 
1 1 1   -4    4   30 o   27.897   3.7012   16.310   6.3461   39.483   3.8106 -23.17299 7.402309 
1 1 1   -4    4   31 o   17.036   4.5951   17.672   6.9371   16.399   6.0279 1.273167 9.190111 
1 1 1   -4    4   32 o   28.069   4.4060   33.083   6.3795   23.055   6.0788 10.02735 8.811970 
1 1 1   -4    4   33 o   25.601   4.4253   18.319   7.0139   32.883   5.3980 -14.56400 8.850570 
1 1 1   -4    5    1 o   73.225   2.3250   78.397   3.1432   68.053   3.4267 10.34424 4.649948 
1 1 1   -4    5    2 o  185.965   5.0972  187.562   7.0758  184.367   7.3390 3.195801 10.19445 
1 1 1   -4    5    3 f  215.658   8.5445  ?   ?   215.658   8.5445      ?      ? 
1 1 1   -4    5    4 o  128.309   3.1036  127.924   3.4026  128.694   5.1915 -0.7702942 6.207244 
1 1 1   -4    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5    6 o  197.648   5.1944  197.485   7.4789  197.811   7.2108 -0.3258057 10.38886 
1 1 1   -4    5    7 o   83.463   2.5304   86.025   2.6448   80.901   4.3148 5.124519 5.060868 
1 1 1   -4    5    8 o  116.290   3.0396  121.291   3.3284  111.289   5.0871 10.00227 6.079269 
1 1 1   -4    5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5   10 o  115.932   3.0292  121.455   4.3300  110.408   4.2374 11.04671 6.058418 
1 1 1   -4    5   11 o   78.437   3.6039   78.437   3.6039  ?   ?       ?      ? 
1 1 1   -4    5   12 o  167.322   4.9599  166.971   7.2277  167.673   6.7944 -0.7024841 9.919848 
1 1 1   -4    5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    5   14 o   87.797   3.2476   88.053   4.4071   87.541   4.7711 0.5119400 6.495100 
1 1 1   -4    5   15 f  199.138   8.5929  199.138   8.5929  ?   ?       ?      ? 
1 1 1   -4    5   16 o  129.383   4.6907  138.426   5.0726  120.341   7.8918 18.08448 9.381474 
1 1 1   -4    5   17 o   66.078   2.5479   76.282   3.1533   55.874   4.0030 20.40788 5.095774 
1 1 1   -4    5   18 o   59.395   2.9455   59.395   2.9455  ?   ?       ?      ? 
1 1 1   -4    5   19 o   12.241   4.4340   12.241   4.4340  ?   ?       ?      ? 
1 1 1   -4    5   20 o   69.569   2.5696   68.964   3.7251   70.173   3.5405 -1.209534 5.139205 
1 1 1   -4    5   21 o  102.503   2.9545  100.847   4.1413  104.159   4.2151 -3.311638 5.909094 
1 1 1   -4    5   22 o   96.941   3.5406   72.054   5.4894  121.827   4.4733 -49.77345 7.081211 
1 1 1   -4    5   23 f   59.341   2.6310   40.791   4.4237   77.890   2.8494 -37.09937 5.261967 
1 1 1   -4    5   24 o   84.154   2.7735   73.041   4.1323   95.267   3.7004 -22.22562 5.546961 
1 1 1   -4    5   25 o   75.710   2.7484   75.614   3.6574   75.805   4.1033 -0.1917114 5.496717 
1 1 1   -4    5   26 o   69.933   2.4671   69.636   3.7172   70.230   3.2447 -0.5944977 4.934134 
1 1 1   -4    5   27 o   14.997   5.5464   14.997   5.5464  ?   ?       ?      ? 
1 1 1   -4    5   28 o   42.191   2.7076   40.403   3.8654   43.980   3.7925 -3.577782 5.415157 
1 1 1   -4    5   29 o   15.206   4.1322   16.454   6.0984   13.958   5.5776 2.495454 8.264401 
1 1 1   -4    5   30 o   16.613   4.1979   13.480   5.8087   19.746   6.0621 -6.266626 8.395833 
1 1 1   -4    5   31 o   26.263   4.0301   17.505   6.7083   35.021   4.4685 -17.51627 8.060301 
1 1 1   -4    5   32 o   39.368   3.4590   35.288   5.4498   43.449   4.2612 -8.161621 6.917948 
1 1 1   -4    5   33 o   12.576   4.0033   11.714   5.4532   13.438   5.8625 -1.724055 8.006669 
1 1 1   -4    6    1 o   98.397   2.7532   98.768   4.0302   98.026   3.7520 0.7426910 5.506339 
1 1 1   -4    6    2 o  120.087   3.3240  120.324   4.9984  119.851   4.3831 0.4728165 6.647999 
1 1 1   -4    6    3 o  341.566   13.905  ?   ?   341.566   13.905      ?      ? 
1 1 1   -4    6    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    6    5 o  239.309   7.3553  236.162   10.917  242.457   9.8601 -6.295197 14.71055 
1 1 1   -4    6    6 o   26.647   1.1595   26.430   1.3865   26.864   1.8588 -0.4345856 2.318960 
1 1 1   -4    6    7 o  165.582   3.1703  163.242   4.2902  167.922   4.6687 -4.680649 6.340568 
1 1 1   -4    6    8 f  322.353   9.8445  319.170   10.231  325.536   16.822 -6.365723 19.68898 
1 1 1   -4    6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    6   10 o  237.807   6.8734  237.807   6.8734  ?   ?       ?      ? 
1 1 1   -4    6   11 o  201.560   5.6060  202.636   5.2776  200.485   9.8923 2.150909 11.21209 
1 1 1   -4    6   12 o  282.396   10.880  282.396   10.880  ?   ?       ?      ? 
1 1 1   -4    6   13 o   72.583   3.4492  ?   ?    72.583   3.4492      ?      ? 
1 1 1   -4    6   14 o   81.205   2.9129   84.575   3.5654   77.835   4.6075 6.740250 5.825840 
1 1 1   -4    6   15 o  116.172   3.9697  116.139   5.0579  116.205   6.1198 -0.6604767E-01 7.939422 
1 1 1   -4    6   16 o   87.487   3.0655   89.997   4.3608   84.977   4.3096 5.019440 6.131029 
1 1 1   -4    6   17 o   71.870   3.0008   50.855   4.5487   92.886   3.9151 -42.03053 6.001555 
1 1 1   -4    6   18 o   64.735   2.5776   59.201   3.4016   70.268   3.8736 -11.06707 5.155164 
1 1 1   -4    6   19 o  197.702   5.9330  197.124   8.0585  198.279   8.7099 -1.155487 11.86600 
1 1 1   -4    6   20 f   61.623   4.3257   23.193   7.7004  100.054   3.9433 -76.86116 8.651366 
1 1 1   -4    6   21 o  151.371   4.2698  155.340   5.7089  147.402   6.3507 7.938538 8.539505 
1 1 1   -4    6   22 o   94.365   3.1509   75.830   4.9471  112.899   3.9036 -37.06876 6.301719 
1 1 1   -4    6   23 o   71.120   4.5503   30.410   8.3690  111.829   3.5753 -81.41850 9.100677 
1 1 1   -4    6   24 o   59.263   4.1012   26.889   7.3165   91.637   3.7081 -64.74788 8.202460 
1 1 1   -4    6   25 o   39.783   3.1361   13.217   5.5600   66.349   2.9031 -53.13181 6.272257 
1 1 1   -4    6   26 o   44.348   2.8756   32.789   4.4779   55.908   3.6091 -23.11895 5.751224 
1 1 1   -4    6   27 o   66.445   3.6683   66.445   3.6683  ?   ?       ?      ? 
1 1 1   -4    6   28 o   29.064   3.8258   29.433   6.2277   28.694   4.4456 0.7389793 7.651641 
1 1 1   -4    6   29 o   38.091   3.7075   15.450   6.2994   60.732   3.9113 -45.28202 7.414937 
1 1 1   -4    6   30 o   23.353   4.1844   21.177   6.3180   25.528   5.4882 -4.351212 8.368842 
1 1 1   -4    6   31 o   23.445   3.7353   13.718   6.0575   33.173   4.3721 -19.45528 7.470549 
1 1 1   -4    6   32 o   15.290   4.3531   15.813   6.4659   14.767   5.8300 1.045908 8.706161 
1 1 1   -4    6   33 o   18.016   4.5837   17.005   6.6398   19.027   6.3209 -2.021646 9.167336 
1 1 1   -4    7    1 o  111.477   3.5685  115.993   5.2552  106.960   4.8292 9.033188 7.137090 
1 1 1   -4    7    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    7    3 o  393.479   14.399  393.479   14.399  ?   ?       ?      ? 
1 1 1   -4    7    4 o  373.885   15.040  ?   ?   373.885   15.040      ?      ? 
1 1 1   -4    7    5 o  153.705   3.7520  147.553   4.5034  159.857   6.0024 -12.30424 7.503975 
1 1 1   -4    7    6 o  178.001   4.2165  173.428   4.6531  182.574   7.0332 -9.146378 8.433070 
1 1 1   -4    7    7 o  176.484   4.3276  179.697   4.8576  173.272   7.1635 6.424255 8.655167 
1 1 1   -4    7    8 o  294.483   7.3179  292.879   8.5041  296.086   11.911 -3.207153 14.63573 
1 1 1   -4    7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    7   10 o  273.769   7.6753  273.769   7.6753  ?   ?       ?      ? 
1 1 1   -4    7   11 o  280.082   7.4704  280.082   7.4704  ?   ?       ?      ? 
1 1 1   -4    7   12 o  171.521   4.0170  168.310   4.8245  174.732   6.4242 -6.421738 8.034066 
1 1 1   -4    7   13 o  163.950   4.2774  168.342   4.8029  159.558   7.0793 8.784866 8.554767 
1 1 1   -4    7   14 o  137.182   4.2826  132.432   6.0667  141.932   6.0464 -9.500153 8.565207 
1 1 1   -4    7   15 o   49.022   3.6718   18.363   6.3058   79.681   3.7636 -61.31797 7.343589 
1 1 1   -4    7   16 o  158.591   4.7930  156.493   6.5671  160.689   6.9831 -4.196014 9.585994 
1 1 1   -4    7   17 o   61.877   2.0370   61.489   2.8608   62.264   2.9005 -0.7752228 4.073986 
1 1 1   -4    7   18 o  112.555   3.3509  112.828   4.3963  112.282   5.0584 0.5458832 6.701897 
1 1 1   -4    7   19 o  154.162   4.5966  156.591   6.0021  151.732   6.9636 4.858337 9.193291 
1 1 1   -4    7   20 o   28.720   2.8076   12.554   5.0208   44.886   2.5144 -32.33232 5.615258 
1 1 1   -4    7   21 o   31.997   2.3006   32.953   3.1716   31.041   3.3334 1.911953 4.601200 
1 1 1   -4    7   22 o   52.177   3.6549   22.675   6.7410   81.679   2.8269 -59.00457 7.309779 
1 1 1   -4    7   23 o   15.332   2.9317   9.6380   4.2662   21.027   4.0223 -11.38848 5.863410 
1 1 1   -4    7   24 o  122.883   3.7312  126.178   5.1704  119.589   5.3810 6.589043 7.462430 
1 1 1   -4    7   25 f   21.450   3.4968   23.786   4.9977   19.115   4.8923 4.671314 6.993690 
1 1 1   -4    7   26 o   77.354   3.0188   79.565   4.3703   75.144   4.1657 4.420784 6.037573 
1 1 1   -4    7   27 o   17.770   4.3730   19.708   6.8531   15.831   5.4340 3.876370 8.746060 
1 1 1   -4    7   28 o   13.899   3.7776   12.663   5.2562   15.135   5.4272 -2.472046 7.555249 
1 1 1   -4    7   29 o   19.815   3.9790   15.706   6.0502   23.923   5.1697 -8.217087 7.958021 
1 1 1   -4    7   30 o   18.931   4.1928   17.382   6.2317   20.481   5.6112 -3.099672 8.385695 
1 1 1   -4    7   31 o   15.153   3.8410   10.341   4.8816   19.964   5.9315 -9.623106 7.681950 
1 1 1   -4    7   32 f   38.042   3.4166   34.012   5.2208   42.073   4.4087 -8.060925 6.833219 
1 1 1   -4    7   33 o   24.823   4.0449   15.397   6.4380   34.249   4.8987 -18.85132 8.089845 
1 1 1   -4    8    1 o  225.367   9.4515  ?   ?   225.367   9.4515      ?      ? 
1 1 1   -4    8    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4    8    3 o  198.303   5.7863  197.390   8.1094  199.215   8.2559 -1.824554 11.57253 
1 1 1   -4    8    4 o  361.750   9.7922  358.080   14.495  365.420   13.170 -7.339813 19.58450 
1 1 1   -4    8    5 o   92.338   2.5430   92.446   2.7618   92.230   4.2707 0.2156219 5.085935 
1 1 1   -4    8    6 o  320.770   7.8910  323.659   9.1762  317.880   12.840 5.778809 15.78190 
1 1 1   -4    8    7 o  373.528   11.906  374.737   15.700  372.320   17.903 2.417023 23.81195 
1 1 1   -4    8    8 o  110.610   2.6281   99.852   3.4739  121.369   3.9445 -21.51674 5.256138 
1 1 1   -4    8    9 o  215.889   4.7741  212.152   5.5923  219.626   7.7392 -7.474655 9.548237 
1 1 1   -4    8   10 f  173.669   5.1670  173.669   5.1670  ?   ?       ?      ? 
1 1 1   -4    8   11 o   61.014   2.0555   64.511   2.6355   57.517   3.1550 6.993935 4.110983 
1 1 1   -4    8   12 o  141.466   3.8991  142.386   4.5412  140.546   6.3394 1.839615 7.798119 
1 1 1   -4    8   13 o  180.581   5.1156  186.847   7.9744  174.315   6.4099 12.53220 10.23121 
1 1 1   -4    8   14 o  126.592   3.4103  130.113   4.0982  123.071   5.4522 7.041634 6.820674 
1 1 1   -4    8   15 o   81.683   2.5945   91.851   3.2447   71.515   4.0495 20.33556 5.189034 
1 1 1   -4    8   16 o  114.440   3.3180  108.329   4.8792  120.552   4.4978 -12.22335 6.636022 
1 1 1   -4    8   17 o   52.457   2.1088   54.462   2.7051   50.452   3.2359 4.009087 4.217638 
1 1 1   -4    8   18 o   87.024   3.1308   77.061   4.3592   96.986   4.4950 -19.92468 6.261603 
1 1 1   -4    8   19 o   78.367   2.4311   77.846   3.4585   78.888   3.4176 -1.042038 4.862209 
1 1 1   -4    8   20 o   23.871   2.5677   24.479   3.4704   23.263   3.7853 1.216358 5.135346 
1 1 1   -4    8   21 o   66.121   4.4045   25.105   8.3209  107.137   2.8917 -82.03174 8.809090 
1 1 1   -4    8   22 o   86.649   2.6519   85.205   3.7686   88.092   3.7319 -2.887253 5.303746 
1 1 1   -4    8   23 o   91.350   2.8530   82.267   4.1612  100.434   3.9042 -18.16679 5.705945 
1 1 1   -4    8   24 o   75.910   5.5892   26.156   9.6752  125.664   5.5989 -99.50884 11.17839 
1 1 1   -4    8   25 o   27.642   2.7967   10.475   4.7101   44.808   3.0169 -34.33284 5.593410 
1 1 1   -4    8   26 o   30.108   3.3716   14.463   5.8483   45.754   3.3571 -31.29139 6.743293 
1 1 1   -4    8   27 o   15.205   3.8703   12.815   5.3495   17.594   5.5947 -4.779130 7.740679 
1 1 1   -4    8   28 o   18.675   3.2998   10.749   5.0383   26.601   4.2627 -15.85201 6.599650 
1 1 1   -4    8   29 o   25.660   3.9798   19.811   6.6851   31.510   4.3202 -11.69886 7.959576 
1 1 1   -4    8   30 o   55.955   2.8891   55.811   4.1927   56.098   3.9761 -0.2866135 5.778244 
1 1 1   -4    8   31 f   12.546   3.8532   13.590   5.8324   11.503   5.0369 2.086953 7.706325 
1 1 1   -4    8   32 o   37.990   4.0898   18.652   7.0710   57.328   4.1116 -38.67583 8.179531 
1 1 1   -4    8   33 o   22.851   4.5299   25.543   6.8231   20.159   5.9605 5.383884 9.059883 
1 1 1   -4    9    1 o  222.720   7.1754  215.926   8.9589  229.513   11.211 -13.58687 14.35077 
1 1 1   -4    9    2 o  242.859   7.0874  248.978   10.192  236.740   9.8510 12.23834 14.17481 
1 1 1   -4    9    3 o  300.195   10.114  295.382   15.755  305.009   12.685 -9.627411 20.22735 
1 1 1   -4    9    4 o  265.125   8.0416  267.332   10.311  262.918   12.343 4.414093 16.08319 
1 1 1   -4    9    5 o  307.982   7.6299  308.388   8.9600  307.575   12.352 0.8127441 15.25987 
1 1 1   -4    9    6 o  248.995   5.6004  249.949   6.7378  248.042   8.9476 1.906540 11.20078 
1 1 1   -4    9    7 o  179.578   4.7839  174.516   5.2284  184.641   8.0130 -10.12497 9.567862 
1 1 1   -4    9    8 o  269.614   7.6531  265.225   8.0440  274.003   13.022 -8.777740 15.30613 
1 1 1   -4    9    9 o  358.291   10.826  361.129   12.180  355.454   17.902 5.675507 21.65245 
1 1 1   -4    9   10 o   81.911   2.1028   78.374   2.5669   85.448   3.3313 -7.073845 4.205517 
1 1 1   -4    9   11 o  138.405   3.6472  135.383   4.1519  141.427   5.9975 -6.044556 7.294455 
1 1 1   -4    9   12 o  137.225   3.9260  137.602   4.5315  136.847   6.4126 0.7549591 7.852099 
1 1 1   -4    9   13 o  139.314   4.0372  132.201   4.8302  146.427   6.4704 -14.22621 8.074446 
1 1 1   -4    9   14 o  126.345   3.3092  129.492   3.9876  123.198   5.2822 6.294266 6.618330 
1 1 1   -4    9   15 o   76.302   2.1063   75.485   3.0175   77.118   2.9394 -1.632935 4.212537 
1 1 1   -4    9   16 o  166.820   4.2409  170.643   4.9036  162.997   6.9206 7.646027 8.481709 
1 1 1   -4    9   17 o  149.590   4.9150  151.879   6.0623  147.302   7.7380 4.577103 9.829961 
1 1 1   -4    9   18 o  173.378   4.3548  179.565   5.8526  167.190   6.4501 12.37445 8.709632 
1 1 1   -4    9   19 o   50.625   2.4276   53.307   3.8385   47.943   2.9732 5.363445 4.855295 
1 1 1   -4    9   20 o   58.278   4.1785   21.961   7.5982   94.594   3.4795 -72.63223 8.356982 
1 1 1   -4    9   21 o   26.345   2.3570   26.818   3.2590   25.873   3.4060 0.9452839 4.713990 
1 1 1   -4    9   22 f   34.818   2.8041   11.368   5.0064   58.268   2.5276 -46.90038 5.608266 
1 1 1   -4    9   23 o   38.642   2.3467   38.361   3.2245   38.923   3.4104 -0.5616837 4.693416 
1 1 1   -4    9   24 o   74.300   2.8930   67.386   4.0226   81.214   4.1589 -13.82793 5.786025 
1 1 1   -4    9   25 o   68.891   4.9388   28.268   8.8252  109.513   4.4363 -81.24589 9.877515 
1 1 1   -4    9   26 o   15.713   4.0128   11.683   5.1271   19.743   6.1742 -8.059461 8.025499 
1 1 1   -4    9   27 o   17.961   3.5658   11.484   5.2159   24.438   4.8634 -12.95385 7.131525 
1 1 1   -4    9   28 o   13.835   3.9337   13.075   5.6374   14.596   5.4877 -1.521085 7.867365 
1 1 1   -4    9   29 o   11.928   3.7177   14.668   6.0529   9.1879   4.3185 5.479706 7.435483 
1 1 1   -4    9   30 o   22.559   4.2673   21.800   6.5957   23.318   5.4162 -1.518654 8.534569 
1 1 1   -4    9   31 o   11.623   3.6902   13.574   5.8221   9.6717   4.5358 3.902619 7.380451 
1 1 1   -4    9   32 o   36.721   3.6017   12.771   5.8391   60.672   4.2184 -47.90083 7.203466 
1 1 1   -4    9   33 o   19.243   4.3305   13.673   5.9366   24.812   6.3063 -11.13894 8.660929 
1 1 1   -4   10    1 o  150.446   4.9419  145.568   6.4485  155.325   7.4903 -9.757355 9.883706 
1 1 1   -4   10    2 o  205.837   6.0217  202.756   8.2698  208.917   8.7553 -6.160675 12.04345 
1 1 1   -4   10    3 o  182.013   5.6926  185.685   9.1330  178.341   6.7980 7.344009 11.38523 
1 1 1   -4   10    4 o  360.852   11.211  357.028   16.548  364.675   15.129 -7.647186 22.42211 
1 1 1   -4   10    5 o  241.953   5.8507  243.039   6.4551  240.867   9.7600 2.172226 11.70149 
1 1 1   -4   10    6 o  109.495   3.1464  110.180   3.3452  108.811   5.3301 1.369522 6.292844 
1 1 1   -4   10    7 o  290.281   8.1791  282.967   9.7599  297.595   13.128 -14.62732 16.35827 
1 1 1   -4   10    8 f  210.035   5.7998  205.990   6.0357  214.081   9.9057 -8.091476 11.59968 
1 1 1   -4   10    9 o  131.703   3.7506  131.224   3.7687  132.182   6.4858 -0.9575653 7.501243 
1 1 1   -4   10   10 o  201.821   4.7005  200.154   5.5564  203.488   7.5832 -3.334091 9.400997 
1 1 1   -4   10   11 o  139.848   3.4833  137.270   4.4796  142.425   5.3353 -5.154419 6.966537 
1 1 1   -4   10   12 o   64.001   2.0090   66.272   2.0293   61.731   3.4680 4.541737 4.018094 
1 1 1   -4   10   13 o   63.914   1.6905   66.006   2.0220   61.822   2.7098 4.184193 3.381047 
1 1 1   -4   10   14 o   51.874   1.7777   51.352   1.9530   52.395   2.9711 -1.042866 3.555486 
1 1 1   -4   10   15 o  121.713   3.2221  116.510   4.7529  126.916   4.3517 -10.40586 6.444120 
1 1 1   -4   10   16 o   60.013   1.7163   58.976   2.0605   61.050   2.7455 -2.074287 3.432663 
1 1 1   -4   10   17 o   62.462   1.7007   62.779   2.1348   62.145   2.6481 0.6340103 3.401397 
1 1 1   -4   10   18 o   46.537   1.8133   48.286   2.0957   44.788   2.9597 3.498299 3.626523 
1 1 1   -4   10   19 o   39.513   3.0819   12.300   5.3005   66.725   3.1460 -54.42487 6.163799 
1 1 1   -4   10   20 o   84.472   3.3507   59.441   5.5507  109.504   3.7550 -50.06389 6.701501 
1 1 1   -4   10   21 o  117.612   3.4755  117.974   4.7575  117.249   5.0679 0.7246246 6.951022 
1 1 1   -4   10   22 o   75.058   5.2922   27.547   9.6313  122.568   4.3894 -95.02132 10.58439 
1 1 1   -4   10   23 o   60.850   2.3006   59.695   3.3127   62.005   3.1932 -2.310852 4.601118 
1 1 1   -4   10   24 o   22.028   3.2060   18.457   5.1373   25.598   3.8371 -7.141119 6.412073 
1 1 1   -4   10   25 o   28.931   3.1678   13.293   5.4288   44.569   3.2661 -31.27561 6.335526 
1 1 1   -4   10   26 o   21.349   2.9098   9.7150   4.5556   32.982   3.6215 -23.26740 5.819667 
1 1 1   -4   10   27 o   43.514   3.6997   14.824   6.2700   72.204   3.9291 -57.37975 7.399319 
1 1 1   -4   10   28 o   19.022   3.7008   11.989   5.3342   26.055   5.1313 -14.06538 7.401585 
1 1 1   -4   10   29 o   37.077   3.7767   17.389   6.8139   56.765   3.2596 -39.37559 7.553414 
1 1 1   -4   10   30 o   17.494   4.0709   12.228   5.6223   22.759   5.8889 -10.53127 8.141827 
1 1 1   -4   10   31 o   20.766   3.4273   11.094   5.2993   30.438   4.3477 -19.34410 6.854558 
1 1 1   -4   10   32 o   17.354   4.6246   19.680   7.1693   15.028   5.8437 4.651961 9.249215 
1 1 1   -4   10   33 o   12.627   3.8526   10.993   5.2157   14.262   5.6716 -3.269186 7.705245 
1 1 1   -4   11    1 o  103.989   3.4237  103.608   4.5206  104.371   5.1432 -0.7625427 6.847500 
1 1 1   -4   11    2 o  298.673   10.132  296.668   13.276  300.680   15.310 -4.012115 20.26405 
1 1 1   -4   11    3 o  113.234   3.6173  111.903   5.1159  114.565   5.1152 -2.662041 7.234507 
1 1 1   -4   11    4 o  132.271   4.3148  132.217   6.1488  132.325   6.0550 -0.1081085 8.629630 
1 1 1   -4   11    5 o  121.263   3.1088  120.897   3.7237  121.629   4.9791 -0.7317352 6.217538 
1 1 1   -4   11    6 o  387.457   11.541  388.366   12.353  386.548   19.499 1.818909 23.08293 
1 1 1   -4   11    7 o  117.893   2.9056  119.154   3.3998  116.632   4.7129 2.522057 5.811213 
1 1 1   -4   11    8 o  122.606   3.4105  121.661   3.4868  123.551   5.8625 -1.889465 6.821035 
1 1 1   -4   11    9 o  151.265   4.2188  152.220   4.1734  150.311   7.3331 1.909790 8.437521 
1 1 1   -4   11   10 o  131.748   3.9204  131.748   3.9204  ?   ?       ?      ? 
1 1 1   -4   11   11 o  159.657   3.9874  163.050   4.7379  156.264   6.4148 6.786713 7.974730 
1 1 1   -4   11   12 o   83.069   1.9597   81.077   2.5106   85.061   3.0098 -3.984276 3.919424 
1 1 1   -4   11   13 o  182.162   5.7730  185.451   5.8480  178.873   9.9554 6.578796 11.54600 
1 1 1   -4   11   14 o  105.183   2.4977  102.731   3.0163  107.634   3.9819 -4.902840 4.995311 
1 1 1   -4   11   15 o  107.485   2.7831  104.996   3.3039  109.975   4.4797 -4.978722 5.566285 
1 1 1   -4   11   16 o  194.253   4.9044  193.406   5.9363  195.101   7.8086 -1.694656 9.808799 
1 1 1   -4   11   17 f   23.502   2.0165   24.857   2.1569   22.148   3.4078 2.708942 4.033027 
1 1 1   -4   11   18 o   70.656   1.9461   71.244   2.4985   70.069   2.9844 1.174400 3.892257 
1 1 1   -4   11   19 o   56.988   1.8027   57.617   2.2378   56.358   2.8268 1.259300 3.605360 
1 1 1   -4   11   20 o   38.033   2.2045   37.465   3.4888   38.600   2.6958 -1.135681 4.409017 
1 1 1   -4   11   21 o   87.607   3.0816   88.654   3.9126   86.559   4.7621 2.095772 6.163281 
1 1 1   -4   11   22 o   82.529   5.7208   25.503   10.333  139.556   4.9123 -114.0525 11.44166 
1 1 1   -4   11   23 o   55.459   2.3234   57.162   3.3662   53.756   3.2033 3.406330 4.646775 
1 1 1   -4   11   24 o   51.897   4.0877   21.071   7.2921   82.722   3.6963 -61.65174 8.175364 
1 1 1   -4   11   25 o   24.103   3.1596   13.012   5.3922   35.195   3.2950 -22.18276 6.319252 
1 1 1   -4   11   26 o   54.876   2.6418   55.379   3.9289   54.374   3.5328 1.005016 5.283633 
1 1 1   -4   11   27 o   15.937   4.1098   16.525   6.1064   15.348   5.5021 1.177436 8.219594 
1 1 1   -4   11   28 o   29.175   3.4136   28.703   5.3165   29.647   4.2830 -0.9441032 6.827106 
1 1 1   -4   11   29 o   46.723   2.8327   43.796   4.2733   49.649   3.7196 -5.853085 5.665376 
1 1 1   -4   11   30 o   34.773   4.5464  ?   ?    34.773   4.5464      ?      ? 
1 1 1   -4   11   31 o   16.670   4.1798   13.603   6.0481   19.737   5.7707 -6.133382 8.359505 
1 1 1   -4   11   32 o   23.726   4.5690   18.887   7.5146   28.565   5.1994 -9.678631 9.138000 
1 1 1   -4   11   33 o   20.416   5.2793   16.891   7.0826   23.941   7.8308 -7.049166 10.55867 
1 1 1   -4   12    1 o  127.527   4.5478  126.415   6.4121  128.640   6.4510 -2.224548 9.095644 
1 1 1   -4   12    2 o  164.762   4.8542  163.156   7.2950  166.369   6.4058 -3.212280 9.708313 
1 1 1   -4   12    3 o   86.116   2.9465   83.210   4.3998   89.022   3.9203 -5.811913 5.892941 
1 1 1   -4   12    4 o  221.946   7.0317  224.274   10.932  219.619   8.8466 4.654770 14.06337 
1 1 1   -4   12    5 o   38.461   1.3941   37.895   1.7521   39.028   2.1690 -1.133366 2.788292 
1 1 1   -4   12    6 f  167.128   4.0487  166.746   4.9125  167.511   6.4369 -0.7647400 8.097324 
1 1 1   -4   12    7 o  159.222   4.6071  158.908   4.7908  159.536   7.8709 -0.6282349 9.214225 
1 1 1   -4   12    8 o   89.072   2.3125   84.691   2.5705   93.452   3.8450 -8.761711 4.625071 
1 1 1   -4   12    9 o  194.723   5.4697  195.801   5.3166  193.645   9.5606 2.155106 10.93946 
1 1 1   -4   12   10 o  118.761   2.9664  120.903   3.5404  116.619   4.7607 4.283310 5.932839 
1 1 1   -4   12   11 o   50.019   1.8298   50.019   1.8298  ?   ?       ?      ? 
1 1 1   -4   12   12 o  151.579   3.5833  145.969   5.4519  157.188   4.6516 -11.21986 7.166644 
1 1 1   -4   12   13 o   58.131   1.5794   57.779   2.0286   58.484   2.4213 -0.7046547 3.158812 
1 1 1   -4   12   14 o   97.889   2.3779   96.795   2.8528   98.983   3.8051 -2.188187 4.755767 
1 1 1   -4   12   15 o  129.981   3.0439  125.163   3.6859  134.799   4.8451 -9.636452 6.087739 
1 1 1   -4   12   16 o  162.303   3.8630  161.200   4.5035  163.407   6.2778 -2.207062 7.726034 
1 1 1   -4   12   17 o  100.253   2.8951  104.541   2.9745   95.965   4.9677 8.576134 5.790125 
1 1 1   -4   12   18 o   32.970   1.7497   27.268   2.4002   38.671   2.5464 -11.40348 3.499327 
1 1 1   -4   12   19 o   54.299   1.9444   59.388   2.3093   49.210   3.1288 10.17725 3.888717 
1 1 1   -4   12   20 o   97.422   2.5335   97.111   3.0400   97.732   4.0538 -0.6210632 5.067002 
1 1 1   -4   12   21 o   83.840   2.7012   84.513   4.1275   83.168   3.4856 1.345116 5.402402 
1 1 1   -4   12   22 o   35.660   2.2570   41.203   2.3492   30.117   3.8544 11.08657 4.513924 
1 1 1   -4   12   23 o   31.261   3.2379   14.980   5.5636   47.542   3.3139 -32.56199 6.475769 
1 1 1   -4   12   24 o   23.388   3.6319   20.172   5.9998   26.603   4.0946 -6.431269 7.263802 
1 1 1   -4   12   25 o   31.761   2.8079   34.140   3.8906   29.383   4.0499 4.756218 5.615866 
1 1 1   -4   12   26 o   64.317   2.6788   56.312   4.4043   72.323   3.0504 -16.01099 5.357502 
1 1 1   -4   12   27 o   32.284   3.4828   16.408   6.1786   48.159   3.2164 -31.75093 6.965672 
1 1 1   -4   12   28 o   52.733   4.2448   21.411   7.6929   84.054   3.5907 -62.64337 8.489612 
1 1 1   -4   12   29 o   41.652   3.7678   16.204   6.5910   67.100   3.6532 -50.89588 7.535677 
1 1 1   -4   12   30 o   19.942   3.2037   10.062   4.8230   29.823   4.2183 -19.76085 6.407432 
1 1 1   -4   12   31 o   12.497   3.9611   15.376   6.5580   9.6180   4.4445 5.757685 7.922168 
1 1 1   -4   12   32 o   20.039   4.5153   17.340   7.2862   22.738   5.3351 -5.397655 9.030566 
1 1 1   -4   12   33 o   13.295   4.6043   16.077   7.7986   10.514   4.8970 5.563425 9.208607 
1 1 1   -4   13    1 o   24.373   2.8344   24.797   3.2834   23.950   4.6211 0.8476086 5.668829 
1 1 1   -4   13    2 o   95.046   3.0961   95.361   4.0669   94.731   4.6694 0.6305084 6.192213 
1 1 1   -4   13    3 o  104.962   3.4800  105.382   5.2136  104.541   4.6109 0.8413925 6.960019 
1 1 1   -4   13    4 o  158.988   5.1324  155.613   6.3308  162.363   8.0801 -6.749573 10.26488 
1 1 1   -4   13    5 o   24.572   1.7481   25.574   2.1154   23.569   2.7835 2.005386 3.496171 
1 1 1   -4   13    6 o   44.677   1.4644   46.722   1.7801   42.632   2.3257 4.089897 2.928757 
1 1 1   -4   13    7 o   77.701   1.9652   78.949   2.3773   76.453   3.1298 2.496017 3.930321 
1 1 1   -4   13    8 o   51.781   1.5124   52.037   1.9280   51.524   2.3307 0.5132942 3.024806 
1 1 1   -4   13    9 o   19.935   2.0730   19.719   2.5327   20.150   3.2826 -0.4311371 4.146088 
1 1 1   -4   13   10 o   58.302   1.6802   59.687   2.0436   56.917   2.6677 2.770271 3.360458 
1 1 1   -4   13   11 o   33.636   1.9627   33.636   1.9627  ?   ?       ?      ? 
1 1 1   -4   13   12 o  141.526   3.6203  141.526   3.6203  ?   ?       ?      ? 
1 1 1   -4   13   13 o  121.694   2.7808  119.884   3.2668  123.503   4.5009 -3.618370 5.561499 
1 1 1   -4   13   14 o  139.944   3.4287  137.342   4.2026  142.547   5.4186 -5.204758 6.857349 
1 1 1   -4   13   15 o  118.867   2.8798  116.434   3.4747  121.301   4.5935 -4.867027 5.759660 
1 1 1   -4   13   16 o   45.590   1.7286   44.502   1.9883   46.678   2.8281 -2.176304 3.457121 
1 1 1   -4   13   17 o   73.931   2.3232   74.849   2.4883   73.013   3.9239 1.836411 4.646321 
1 1 1   -4   13   18 o   99.392   2.7230  101.243   3.9481   97.542   3.7513 3.700867 5.446088 
1 1 1   -4   13   19 o   85.427   2.5217   85.659   2.8039   85.195   4.1921 0.4640732 5.043325 
1 1 1   -4   13   20 o   37.998   1.9998   39.863   2.6346   36.134   3.0092 3.729397 3.999509 
1 1 1   -4   13   21 o   27.011   2.3815   27.540   3.0683   26.482   3.6430 1.057224 4.762949 
1 1 1   -4   13   22 o   44.739   2.0215   45.172   2.5159   44.307   3.1649 0.8655815 4.043095 
1 1 1   -4   13   23 o   69.591   2.3142   71.994   2.7667   67.188   3.7105 4.805992 4.628457 
1 1 1   -4   13   24 o   27.399   2.5176   23.546   3.5989   31.252   3.5214 -7.706734 5.035154 
1 1 1   -4   13   25 o   33.163   3.2953   13.729   5.7584   52.598   3.2056 -38.86882 6.590574 
1 1 1   -4   13   26 o   91.029   3.7180   95.077   4.5789   86.982   5.8591 8.095070 7.436076 
1 1 1   -4   13   27 o   17.008   4.1644   16.002   6.1878   18.014   5.5749 -2.012390 8.328751 
1 1 1   -4   13   28 o   22.949   3.9149   21.716   6.1315   24.182   4.8692 -2.466085 7.829750 
1 1 1   -4   13   29 o   13.381   3.9287   12.854   5.6768   13.908   5.4324 -1.053732 7.857339 
1 1 1   -4   13   30 o   15.521   4.2825   19.343   6.8216   11.699   5.1792 7.644277 8.564971 
1 1 1   -4   13   31 f   26.788   4.2264   27.823   6.6544   25.752   5.2123 2.070707 8.452767 
1 1 1   -4   13   32 o   30.282   3.6909   14.201   6.2339   46.363   3.9533 -32.16251 7.381749 
1 1 1   -4   14    1 o  162.722   4.7286  164.419   6.6511  161.025   6.7233 3.393326 9.457241 
1 1 1   -4   14    2 o   84.684   2.5119   84.206   3.4621   85.161   3.6403 -0.9550171 5.023738 
1 1 1   -4   14    3 o  188.956   5.4352  193.064   7.7443  184.849   7.6284 8.214310 10.87048 
1 1 1   -4   14    4 o   64.373   1.8703   61.404   2.0285   67.341   3.1428 -5.936951 3.740563 
1 1 1   -4   14    5 o   64.040   2.0175   64.784   1.9841   63.297   3.5134 1.487247 4.034951 
1 1 1   -4   14    6 o   39.782   1.5193   38.123   1.7645   41.441   2.4739 -3.317764 3.038662 
1 1 1   -4   14    7 f  105.570   2.8761  105.088   2.9763  106.052   4.9225 -0.9644852 5.752296 
1 1 1   -4   14    8 o  133.494   3.2705  134.158   3.6362  132.830   5.4372 1.328476 6.541063 
1 1 1   -4   14    9 f  155.875   4.3961  155.483   4.7052  156.266   7.4273 -0.7830048 8.792268 
1 1 1   -4   14   10 o  117.288   3.2829  120.694   3.2256  113.882   5.7189 6.811745 6.565856 
1 1 1   -4   14   11 o  135.808   3.2753  135.695   3.8506  135.921   5.2994 -0.2252808 6.550649 
1 1 1   -4   14   12 o  179.042   4.6355  179.042   4.6355  ?   ?       ?      ? 
1 1 1   -4   14   13 o  239.827   6.3879  239.827   6.3879  ?   ?       ?      ? 
1 1 1   -4   14   14 o   87.345   2.2853   84.881   2.5025   89.810   3.8247 -4.928261 4.570697 
1 1 1   -4   14   15 o   53.122   1.8188   51.417   2.1714   54.828   2.9184 -3.411209 3.637569 
1 1 1   -4   14   16 o   62.931   1.8216   62.509   2.2088   63.353   2.8971 -0.8435783 3.643126 
1 1 1   -4   14   17 o  158.893   4.5563  172.637   4.4701  145.149   7.9409 27.48816 9.112584 
1 1 1   -4   14   18 o   61.329   2.4609   61.581   3.6588   61.076   3.2921 0.5047188 4.921874 
1 1 1   -4   14   19 o   38.604   2.0010   39.959   2.2280   37.250   3.3244 2.709309 4.001960 
1 1 1   -4   14   20 o   16.231   3.1568   15.976   3.9935   16.485   4.8902 -0.5090504 6.313658 
1 1 1   -4   14   21 o   90.187   2.7439   92.178   3.0991   88.197   4.5291 3.981308 5.487881 
1 1 1   -4   14   22 o   97.367   3.2311  102.965   4.6370   91.768   4.5010 11.19692 6.462258 
1 1 1   -4   14   23 o   24.730   2.7076   25.202   3.2165   24.258   4.3565 0.9443588 5.415222 
1 1 1   -4   14   24 o   46.971   2.0570   47.780   2.3435   46.163   3.3812 1.616936 4.113920 
1 1 1   -4   14   25 o   49.337   2.4115   49.455   3.4834   49.220   3.3357 0.2351074 4.822949 
1 1 1   -4   14   26 f   24.867   3.0839   20.925   4.4082   28.809   4.3138 -7.884251 6.167772 
1 1 1   -4   14   27 o   59.671   2.1677   57.066   3.2749   62.276   2.8409 -5.209545 4.335411 
1 1 1   -4   14   28 f   66.262   3.2809   65.523   5.0392   67.002   4.2027 -1.478989 6.561734 
1 1 1   -4   14   29 o   31.588   3.4947   28.801   5.6110   34.375   4.1676 -5.573954 6.989458 
1 1 1   -4   14   30 o   22.320   5.1137   23.738   8.6175   20.902   5.5082 2.836782 10.22749 
1 1 1   -4   14   31 o   19.204   3.9036   12.140   5.6568   26.267   5.3806 -14.12626 7.807104 
1 1 1   -4   14   32 o   27.865   4.0438   14.675   6.4949   41.055   4.8192 -26.37934 8.087537 
1 1 1   -4   15    1 f   32.584   2.1766   30.241   3.3782   34.928   2.7456 -4.687138 4.353244 
1 1 1   -4   15    2 o   77.962   2.6994   78.294   3.6918   77.630   3.9393 0.6637573 5.398817 
1 1 1   -4   15    3 o   56.287   2.0728   57.349   2.8086   55.226   3.0491 2.123131 4.145521 
1 1 1   -4   15    4 o   80.986   2.1229   81.336   2.5357   80.636   3.4054 0.7002258 4.245779 
1 1 1   -4   15    5 o   63.759   1.9007   63.132   2.0829   64.387   3.1799 -1.254738 3.801336 
1 1 1   -4   15    6 o   45.825   1.5906   45.241   1.8424   46.408   2.5934 -1.167168 3.181231 
1 1 1   -4   15    7 f   58.947   1.9056   55.814   2.2486   62.079   3.0771 -6.265232 3.811140 
1 1 1   -4   15    8 o   42.025   1.8337   42.476   1.9880   41.575   3.0819 0.9010048 3.667427 
1 1 1   -4   15    9 o  113.799   2.8183  114.449   3.4321  113.149   4.4711 1.300446 5.636532 
1 1 1   -4   15   10 f   47.105   1.7683   46.300   1.9459   47.911   2.9532 -1.610790 3.536620 
1 1 1   -4   15   11 f   61.664   1.9642   61.801   2.0852   61.528   3.3294 0.2730331 3.928452 
1 1 1   -4   15   12 o  107.283   2.9677  107.283   2.9677  ?   ?       ?      ? 
1 1 1   -4   15   13 o   30.811   2.2855   30.811   2.2855  ?   ?       ?      ? 
1 1 1   -4   15   14 o   75.638   2.4885   75.638   2.4885  ?   ?       ?      ? 
1 1 1   -4   15   15 o   64.438   2.0493   64.818   2.2863   64.058   3.4016 0.7600479 4.098562 
1 1 1   -4   15   16 o   94.734   2.8902  101.880   2.7962   87.587   5.0591 14.29247 5.780396 
1 1 1   -4   15   17 o   42.024   1.9795   40.895   2.3434   43.153   3.1910 -2.257671 3.958981 
1 1 1   -4   15   18 o   61.247   2.4473   61.656   2.3034   60.839   4.3188 0.8168793 4.894633 
1 1 1   -4   15   19 o   93.575   2.5856   92.717   3.0012   94.433   4.2113 -1.715942 5.171274 
1 1 1   -4   15   20 o   83.678   2.8932   87.716   2.7791   79.640   5.0754 8.075386 5.786423 
1 1 1   -4   15   21 o   70.434   2.2396   68.684   2.6176   72.184   3.6347 -3.499222 4.479102 
1 1 1   -4   15   22 f   26.671   2.4570   22.902   3.5096   30.441   3.4394 -7.538523 4.913955 
1 1 1   -4   15   23 o   68.785   2.2658   72.420   2.4507   65.151   3.8117 7.268768 4.531609 
1 1 1   -4   15   24 o   11.434   3.2859   10.427   4.4076   12.440   4.8746 -2.012423 6.571827 
1 1 1   -4   15   25 o   27.662   2.5985   27.217   3.3033   28.108   4.0120 -0.8904419 5.196910 
1 1 1   -4   15   26 o   33.722   2.4111   28.676   3.2600   38.769   3.5533 -10.09268 4.822247 
1 1 1   -4   15   27 o   41.006   2.3605   33.397   3.3802   48.615   3.2958 -15.21836 4.721017 
1 1 1   -4   15   28 o   14.049   3.6910   12.816   4.8475   15.281   5.5675 -2.465645 7.382045 
1 1 1   -4   15   29 o   31.366   3.2732   24.031   5.3528   38.701   3.7687 -14.67027 6.546392 
1 1 1   -4   15   30 o   27.027   3.5004   24.346   5.4051   29.708   4.4495 -5.361660 7.000890 
1 1 1   -4   15   31 o   19.647   3.5472   15.543   5.1062   23.750   4.9251 -8.206446 7.094386 
1 1 1   -4   16    1 o  104.316   3.2095  104.917   4.3904  103.715   4.6826 1.201660 6.418946 
1 1 1   -4   16    2 o   78.702   2.5381   79.951   3.6658   77.453   3.5115 2.498055 5.076253 
1 1 1   -4   16    3 o   75.489   2.5781   75.624   3.7755   75.354   3.5118 0.2700272 5.156284 
1 1 1   -4   16    4 o   87.133   2.4875   87.955   2.7730   86.311   4.1306 1.644485 4.975082 
1 1 1   -4   16    5 o  117.302   3.2711  117.529   3.5731  117.076   5.4803 0.4520493 6.542264 
1 1 1   -4   16    6 o   98.344   2.4257   98.852   2.7608   97.835   3.9892 1.017372 4.851357 
1 1 1   -4   16    7 o   61.512   1.8809   55.475   2.2028   67.549   3.0493 -12.07396 3.761756 
1 1 1   -4   16    8 o   98.229   2.4010   99.834   2.8674   96.623   3.8518 3.211037 4.801926 
1 1 1   -4   16    9 o   85.357   2.2658   86.181   2.6218   84.533   3.6962 1.647911 4.531631 
1 1 1   -4   16   10 o   94.289   2.4398   95.791   2.8137   92.786   3.9867 3.004829 4.879606 
1 1 1   -4   16   11 o   73.401   2.1447   74.851   2.3816   71.952   3.5675 2.899071 4.289465 
1 1 1   -4   16   12 o   69.190   2.3802   69.190   2.3802  ?   ?       ?      ? 
1 1 1   -4   16   13 o  196.400   5.7253  196.400   5.7253  ?   ?       ?      ? 
1 1 1   -4   16   14 o  128.846   3.8266  128.846   3.8266  ?   ?       ?      ? 
1 1 1   -4   16   15 o  105.330   3.1484  105.330   3.1484  ?   ?       ?      ? 
1 1 1   -4   16   16 o   17.164   3.2733   18.333   4.1626   15.994   5.0528 2.338909 6.546592 
1 1 1   -4   16   17 o   39.073   2.1106   38.229   2.4101   39.916   3.4655 -1.686657 4.221191 
1 1 1   -4   16   18 o   98.995   3.0612   99.330   3.2494   98.659   5.1889 0.6711655 6.122336 
1 1 1   -4   16   19 o   47.831   1.8907   44.790   2.3423   50.873   2.9687 -6.082970 3.781456 
1 1 1   -4   16   20 o   74.121   2.4517   77.444   2.5628   70.797   4.1803 6.647591 4.903312 
1 1 1   -4   16   21 o   48.028   2.2854   47.465   3.3963   48.591   3.0591 -1.125378 4.570850 
1 1 1   -4   16   22 o   49.729   2.1195   50.373   2.3098   49.085   3.5543 1.288040 4.238936 
1 1 1   -4   16   23 o   61.946   2.1090   62.197   2.4395   61.696   3.4410 0.5009842 4.218039 
1 1 1   -4   16   24 o   45.861   2.1794   44.292   2.4830   47.430   3.5823 -3.137886 4.358702 
1 1 1   -4   16   25 o   41.200   2.2018   33.971   3.0909   48.429   3.1366 -14.45785 4.403574 
1 1 1   -4   16   26 o   43.207   2.3520   41.914   3.5626   44.500   3.0718 -2.586594 4.704019 
1 1 1   -4   16   27 o   37.661   2.7584   37.861   4.3875   37.461   3.3445 0.3997269 5.516850 
1 1 1   -4   16   28 o   51.106   2.4423   51.441   3.1838   50.771   3.7043 0.6706047 4.884552 
1 1 1   -4   16   29 o   43.409   2.9548   46.473   4.4180   40.345   3.9250 6.128117 5.909633 
1 1 1   -4   16   30 o   15.296   3.9939   15.578   5.9248   15.015   5.3573 0.5626631 7.987750 
1 1 1   -4   16   31 o   16.311   3.7804   14.118   4.7964   18.503   5.8447 -4.384468 7.560799 
1 1 1   -4   17    1 f   55.580   2.2883   57.059   3.1575   54.100   3.3129 2.959549 4.576592 
1 1 1   -4   17    2 o   65.050   2.4593   64.705   3.4658   65.396   3.4901 -0.6915283 4.918555 
1 1 1   -4   17    3 o  102.232   3.4023  103.930   4.7463  100.534   4.8761 3.395676 6.804680 
1 1 1   -4   17    4 o  126.147   3.0502  129.200   3.4217  123.094   5.0505 6.106079 6.100480 
1 1 1   -4   17    5 o   90.207   2.3837   90.895   2.6590   89.518   3.9571 1.377251 4.767501 
1 1 1   -4   17    6 o   59.604   1.9983   62.236   2.1657   56.973   3.3590 5.262779 3.996684 
1 1 1   -4   17    7 o   49.120   1.8696   48.149   2.0815   50.090   3.1063 -1.941048 3.739211 
1 1 1   -4   17    8 o   48.051   1.7348   47.892   2.0268   48.211   2.8160 -0.3191833 3.469563 
1 1 1   -4   17    9 o   81.178   2.3453   80.834   2.4323   81.521   4.0107 -0.6866608 4.690648 
1 1 1   -4   17   10 o   66.805   2.0628   66.823   2.3292   66.787   3.4051 0.3620148E-01 4.125524 
1 1 1   -4   17   11 o   43.984   1.8246   45.965   2.1685   42.004   2.9351 3.961014 3.649244 
1 1 1   -4   17   12 o   33.686   2.2949   33.686   2.2949  ?   ?       ?      ? 
1 1 1   -4   17   13 o   49.126   2.1538   49.126   2.1538  ?   ?       ?      ? 
1 1 1   -4   17   14 o   30.925   2.5721   30.925   2.5721  ?   ?       ?      ? 
1 1 1   -4   17   15 o   94.758   3.0365   94.758   3.0365  ?   ?       ?      ? 
1 1 1   -4   17   16 o   73.010   2.4541   73.010   2.4541  ?   ?       ?      ? 
1 1 1   -4   17   17 o  100.934   3.5071  102.925   3.2128   98.943   6.2351 3.982628 7.014169 
1 1 1   -4   17   18 o   71.337   2.3488   71.424   2.5084   71.250   3.9718 0.1736298 4.697608 
1 1 1   -4   17   19 o   35.348   2.1827   33.982   2.8027   36.713   3.3467 -2.730698 4.365315 
1 1 1   -4   17   20 o   44.145   2.2228   46.872   2.8674   41.419   3.3973 5.452461 4.445638 
1 1 1   -4   17   21 o   48.733   2.3780   48.558   2.2202   48.909   4.2060 -0.3508911 4.756042 
1 1 1   -4   17   22 o   40.881   1.9460   40.285   2.4412   41.476   3.0312 -1.191006 3.892019 
1 1 1   -4   17   23 o   48.421   2.0931   48.092   3.0445   48.750   2.8732 -0.6581039 4.186250 
1 1 1   -4   17   24 o   48.399   2.1352   50.751   2.7390   46.046   3.2765 4.705189 4.270497 
1 1 1   -4   17   25 o   30.754   2.5060   31.329   2.8385   30.179   4.1307 1.149799 5.011953 
1 1 1   -4   17   26 o   40.672   2.4169   39.256   3.2565   42.087   3.5722 -2.831100 4.833812 
1 1 1   -4   17   27 o   14.247   3.4721   12.673   4.6364   15.820   5.1696 -3.146461 6.944141 
1 1 1   -4   17   28 o   58.437   2.4315   59.277   3.2716   57.597   3.5979 1.680027 4.862951 
1 1 1   -4   17   29 o   38.462   2.6609   42.536   3.2536   34.387   4.2112 8.148651 5.321713 
1 1 1   -4   17   30 o   30.715   3.1245   33.075   4.2263   28.355   4.6031 4.719934 6.248999 
1 1 1   -4   18    1 o   25.854   3.4524   24.176   5.3429   27.532   4.3738 -3.356293 6.904825 
1 1 1   -4   18    2 o   57.864   2.3029   58.727   3.2015   57.002   3.3113 1.725407 4.605869 
1 1 1   -4   18    3 o  118.686   3.8502  119.442   5.3359  117.930   5.5519 1.511650 7.700334 
1 1 1   -4   18    4 o   41.296   2.0274   40.892   2.1220   41.700   3.4552 -0.8083611 4.054733 
1 1 1   -4   18    5 o   84.887   2.4221   88.079   2.6590   81.695   4.0491 6.384285 4.844117 
1 1 1   -4   18    6 o   28.817   2.3914   26.865   2.7375   30.768   3.9219 -3.902916 4.782746 
1 1 1   -4   18    7 o   95.895   2.6582   96.186   2.9528   95.605   4.4211 0.5805969 5.316492 
1 1 1   -4   18    8 o   98.612   2.5682  101.656   2.8936   95.569   4.2438 6.087364 5.136440 
1 1 1   -4   18    9 o   52.692   1.8101   52.020   2.1447   53.365   2.9166 -1.345352 3.620229 
1 1 1   -4   18   10 o   28.293   2.5331   29.109   2.6352   27.477   4.3270 1.632158 5.066284 
1 1 1   -4   18   11 o   74.100   2.1690   76.214   2.3632   71.987   3.6378 4.226791 4.338005 
1 1 1   -4   18   12 o   51.872   1.8210   51.604   2.1497   52.141   2.9399 -0.5367851 3.642048 
1 1 1   -4   18   13 f   53.816   2.2341   53.816   2.2341  ?   ?       ?      ? 
1 1 1   -4   18   14 o   69.414   2.3724   69.414   2.3724  ?   ?       ?      ? 
1 1 1   -4   18   15 o   69.416   2.4564   69.416   2.4564  ?   ?       ?      ? 
1 1 1   -4   18   16 o   50.637   2.2686   50.637   2.2686  ?   ?       ?      ? 
1 1 1   -4   18   17 o   72.312   4.0834   72.312   4.0834  ?   ?       ?      ? 
1 1 1   -4   18   18 o   51.384   2.4798   52.616   2.4066   50.153   4.3365 2.463326 4.959543 
1 1 1   -4   18   19 o   15.262   3.4779   12.539   4.7648   17.986   5.0677 -5.447433 6.955890 
1 1 1   -4   18   20 o   47.848   2.1180   45.059   2.6071   50.637   3.3387 -5.578491 4.236059 
1 1 1   -4   18   21 o   32.117   2.4274   26.892   3.4861   37.343   3.3788 -10.45132 4.854785 
1 1 1   -4   18   22 o   37.392   2.2021   38.211   2.6338   36.573   3.5299 1.637432 4.404241 
1 1 1   -4   18   23 o   25.647   2.8342   25.542   3.1864   25.752   4.6881 -0.2107315 5.668442 
1 1 1   -4   18   24 o   44.434   2.3858   44.208   3.1160   44.659   3.6137 -0.4514275 4.771591 
1 1 1   -4   18   25 o   15.626   3.6988   14.154   5.2642   17.098   5.1975 -2.944143 7.397699 
1 1 1   -4   18   26 o   13.741   3.6144   15.522   5.2578   11.960   4.9609 3.561412 7.228710 
1 1 1   -4   18   27 o   39.384   2.3067   33.788   3.0641   44.980   3.4490 -11.19194 4.613479 
1 1 1   -4   18   28 o   42.649   2.3537   35.564   3.2626   49.735   3.3935 -14.17108 4.707477 
1 1 1   -4   18   29 o   28.720   3.3873   30.802   4.4687   26.639   5.0916 4.162880 6.774508 
1 1 1   -4   18   30 o   11.171   3.5068   11.321   5.0703   11.021   4.8458 0.2994843 7.013528 
1 1 1   -4   19    1 o   44.044   3.4069  ?   ?    44.044   3.4069      ?      ? 
1 1 1   -4   19    2 f  114.650   3.4728  115.762   5.3273  113.537   4.4566 2.225845 6.945618 
1 1 1   -4   19    3 o   40.247   1.9753   40.807   2.2552   39.687   3.2437 1.120384 3.950631 
1 1 1   -4   19    4 o   20.827   3.0020   21.736   3.4403   19.919   4.9206 1.816170 6.004001 
1 1 1   -4   19    5 f   65.346   2.1200   66.329   2.2627   64.362   3.5857 1.966881 4.239927 
1 1 1   -4   19    6 o   53.657   1.9858   54.091   2.1265   53.223   3.3545 0.8680954 3.971690 
1 1 1   -4   19    7 o   68.505   1.9284   68.510   2.2714   68.500   3.1171 0.1027679E-01 3.856845 
1 1 1   -4   19    8 o   28.624   2.1924   26.573   2.7235   30.675   3.4365 -4.101620 4.384894 
1 1 1   -4   19    9 o   53.704   1.8488   53.982   2.0862   53.426   3.0528 0.5554810 3.697551 
1 1 1   -4   19   10 o   56.929   2.0092   57.323   2.2383   56.535   3.3374 0.7879944 4.018480 
1 1 1   -4   19   11 o   62.336   2.0700   61.417   2.3742   63.255   3.3917 -1.837570 4.140098 
1 1 1   -4   19   12 o   57.648   1.9961   57.787   2.2641   57.510   3.2880 0.2771301 3.992126 
1 1 1   -4   19   13 o   92.162   2.8113   92.162   2.8113  ?   ?       ?      ? 
1 1 1   -4   19   14 o   41.682   2.3003   41.682   2.3003  ?   ?       ?      ? 
1 1 1   -4   19   15 o   29.906   2.7905   29.906   2.7905  ?   ?       ?      ? 
1 1 1   -4   19   16 o   74.424   2.7880   74.424   2.7880  ?   ?       ?      ? 
1 1 1   -4   19   17 o   79.314   2.6568   79.314   2.6568  ?   ?       ?      ? 
1 1 1   -4   19   18 o   16.795   4.4866   16.795   4.4866  ?   ?       ?      ? 
1 1 1   -4   19   19 o   66.310   2.3617   66.310   2.3617  ?   ?       ?      ? 
1 1 1   -4   19   20 o   20.934   3.3432   21.125   4.3758   20.743   5.0557 0.3821373 6.686397 
1 1 1   -4   19   21 f   14.499   3.5278   15.858   4.6980   13.140   5.2641 2.717864 7.055600 
1 1 1   -4   19   22 o   20.896   3.3287   13.542   5.2761   28.251   4.0598 -14.70989 6.657330 
1 1 1   -4   19   23 o   18.645   3.5389   13.305   5.2430   23.984   4.7547 -10.67965 7.077886 
1 1 1   -4   19   24 o   45.670   2.3423   46.842   3.0757   44.497   3.5335 2.345043 4.684563 
1 1 1   -4   19   25 o   65.040   2.5451   64.593   3.2532   65.488   3.9149 -0.8953934 5.090138 
1 1 1   -4   19   26 o   25.818   3.4000   22.644   5.2196   28.993   4.3585 -6.348948 6.800016 
1 1 1   -4   19   27 o   37.185   2.5422   38.855   3.3868   35.514   3.7922 3.340351 5.084371 
1 1 1   -4   19   28 o   33.673   2.4068   34.201   2.8978   33.145   3.8438 1.055801 4.813695 
1 1 1   -4   19   29 o   32.021   3.4775   29.290   5.7113   34.752   3.9690 -5.462029 6.955008 
1 1 1   -4   20    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   20    2 o   66.677   2.3541   68.630   3.4179   64.723   3.2381 3.906853 4.708228 
1 1 1   -4   20    3 o   42.543   1.9669   40.892   2.2454   44.195   3.2301 -3.302582 3.933876 
1 1 1   -4   20    4 o   91.813   2.6138   94.352   2.8871   89.274   4.3580 5.078072 5.227597 
1 1 1   -4   20    5 o   54.196   1.9987   55.203   2.2205   53.190   3.3239 2.013321 3.997344 
1 1 1   -4   20    6 o   80.775   2.2574   80.440   2.6499   81.111   3.6554 -0.6704865 4.514843 
1 1 1   -4   20    7 o   78.808   2.1539   79.969   2.5274   77.648   3.4884 2.321556 4.307781 
1 1 1   -4   20    8 f   17.523   3.1678   19.560   3.9096   15.486   4.9854 4.074521 6.335567 
1 1 1   -4   20    9 o   22.206   2.8475   25.371   2.8999   19.042   4.9013 6.329617 5.694921 
1 1 1   -4   20   10 o   27.907   2.6222   31.759   2.6366   24.055   4.5334 7.704237 5.244323 
1 1 1   -4   20   11 o   97.370   2.7356   98.460   2.9544   96.280   4.6050 2.179695 5.471217 
1 1 1   -4   20   12 o   55.825   2.0573   57.384   2.1859   54.266   3.4858 3.117546 4.114540 
1 1 1   -4   20   13 o   54.089   2.3532   54.089   2.3532  ?   ?       ?      ? 
1 1 1   -4   20   14 o   74.003   2.7211   74.003   2.7211  ?   ?       ?      ? 
1 1 1   -4   20   15 o   30.648   2.7858   30.648   2.7858  ?   ?       ?      ? 
1 1 1   -4   20   16 o   27.288   3.0377   27.288   3.0377  ?   ?       ?      ? 
1 1 1   -4   20   17 o   22.330   3.6923   22.330   3.6923  ?   ?       ?      ? 
1 1 1   -4   20   18 o   42.386   2.8041   42.386   2.8041  ?   ?       ?      ? 
1 1 1   -4   20   19 o   38.091   3.1769   38.091   3.1769  ?   ?       ?      ? 
1 1 1   -4   20   20 o   48.429   2.4803   48.429   2.4803  ?   ?       ?      ? 
1 1 1   -4   20   21 o   32.249   2.7252   31.210   3.8936   33.287   3.8140 -2.077135 5.450391 
1 1 1   -4   20   22 o   16.061   3.9621   17.394   5.5469   14.728   5.6590 2.666485 7.924110 
1 1 1   -4   20   23 o   14.780   4.3442   12.454   5.1591   17.106   6.9909 -4.651240 8.688441 
1 1 1   -4   20   24 o   30.072   4.0910   24.977   5.0091   35.166   6.4694 -10.18856 8.181969 
1 1 1   -4   20   25 o   25.285   4.3250   18.880   5.5199   31.691   6.6598 -12.81128 8.649958 
1 1 1   -4   20   26 o   12.839   3.7478   13.276   5.4424   12.402   5.1539 0.8737659 7.495513 
1 1 1   -4   20   27 o   24.496   3.6743   18.542   5.6516   30.451   4.6969 -11.90948 7.348601 
1 1 1   -4   20   28 o   23.795   3.8220   21.540   5.3303   26.050   5.4789 -4.509958 7.644020 
1 1 1   -4   21    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   21    2 o   28.935   3.5936   29.144   2.7451   28.726   6.6424 0.4179039 7.187245 
1 1 1   -4   21    3 o   30.239   3.7350   34.115   2.8028   26.364   6.9242 7.750551 7.469986 
1 1 1   -4   21    4 o   36.045   2.2665   36.156   2.8456   35.933   3.5284 0.2235107 4.532928 
1 1 1   -4   21    5 o   14.498   3.9277   14.069   4.5404   14.927   6.4102 -0.8584557 7.855363 
1 1 1   -4   21    6 o   24.405   3.8007   24.767   3.1080   24.043   6.9370 0.7243214 7.601460 
1 1 1   -4   21    7 o   53.297   2.7646   51.909   2.5885   54.685   4.8859 -2.775459 5.529165 
1 1 1   -4   21    8 o   9.4683   3.0676   7.6936   3.6108   11.243   4.9600 -3.549376 6.135105 
1 1 1   -4   21    9 o   24.145   2.7441   23.869   3.2274   24.421   4.4388 -0.5517216 5.488102 
1 1 1   -4   21   10 o   27.249   2.6823   27.344   3.3935   27.155   4.1550 0.1890602 5.364666 
1 1 1   -4   21   11 o   15.702   3.4427   18.281   4.7798   13.123   4.9560 5.158189 6.885390 
1 1 1   -4   21   12 o   18.979   3.1588   20.049   3.8270   17.909   5.0266 2.140188 6.317596 
1 1 1   -4   21   13 o   31.605   3.4934   31.605   3.4934  ?   ?       ?      ? 
1 1 1   -4   21   14 o   26.473   3.1662   26.473   3.1662  ?   ?       ?      ? 
1 1 1   -4   21   15 o   39.502   2.9149   39.502   2.9149  ?   ?       ?      ? 
1 1 1   -4   21   16 o   38.073   2.6096   38.073   2.6096  ?   ?       ?      ? 
1 1 1   -4   21   17 o   18.972   4.9630   18.972   4.9630  ?   ?       ?      ? 
1 1 1   -4   21   18 f   13.518   5.1229   13.518   5.1229  ?   ?       ?      ? 
1 1 1   -4   21   19 o   9.4260   4.1714   9.4260   4.1714  ?   ?       ?      ? 
1 1 1   -4   21   20 o   23.991   4.6458   23.991   4.6458  ?   ?       ?      ? 
1 1 1   -4   21   21 o   39.140   3.3813   39.140   3.3813  ?   ?       ?      ? 
1 1 1   -4   21   22 o   26.016   3.2859   23.926   5.1461   28.105   4.0872 -4.179501 6.571718 
1 1 1   -4   21   23 o   25.250   3.3887   26.307   4.6948   24.193   4.8880 2.113987 6.777442 
1 1 1   -4   21   24 o   21.611   3.7107   19.440   5.4424   23.782   5.0457 -4.342367 7.421467 
1 1 1   -4   21   25 o   10.276   3.3029   12.096   5.1905   8.4551   4.0858 3.641253 6.605704 
1 1 1   -4   21   26 o   14.066   3.9750   13.627   5.4861   14.506   5.7536 -0.8796425 7.949910 
1 1 1   -4   21   27 o   15.689   4.4065   16.109   5.6808   15.270   6.7379 0.8386374 8.813078 
1 1 1   -4   22    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   22    2 o   34.516   5.6415  ?   ?    34.516   5.6415      ?      ? 
1 1 1   -4   22    3 o   21.355   3.2453   18.635   4.3439   24.076   4.8226 -5.441160 6.490559 
1 1 1   -4   22    4 o   14.293   4.1646   11.669   4.7825   16.917   6.8192 -5.247602 8.329131 
1 1 1   -4   22    5 o   36.785   3.0907   35.993   2.9429   37.577   5.4359 -1.584229 6.181361 
1 1 1   -4   22    6 o   26.126   2.4176   26.781   3.1132   25.470   3.6995 1.311171 4.835149 
1 1 1   -4   22    7 o   46.631   2.6852   45.839   2.6974   47.424   4.6438 -1.585388 5.370353 
1 1 1   -4   22    8 o   61.219   2.8024   62.044   2.6964   60.395   4.9135 1.649677 5.604727 
1 1 1   -4   22    9 o   58.747   2.9882   59.277   2.2237   58.216   5.5474 1.061028 5.976452 
1 1 1   -4   22   10 o   61.198   2.1085   64.043   2.6342   58.352   3.2931 5.690861 4.217068 
1 1 1   -4   22   11 o   34.428   2.3956   36.674   3.0938   32.181   3.6585 4.492958 4.791264 
1 1 1   -4   22   12 o   19.322   3.5684   20.976   4.8690   17.668   5.2178 3.308243 7.136764 
1 1 1   -4   22   13 o   13.376   5.1090   13.376   5.1090  ?   ?       ?      ? 
1 1 1   -4   22   14 f   39.384   2.9635   39.384   2.9635  ?   ?       ?      ? 
1 1 1   -4   22   15 o   31.139   3.4445   31.139   3.4445  ?   ?       ?      ? 
1 1 1   -4   22   16 o   9.9581   4.4856   9.9581   4.4856  ?   ?       ?      ? 
1 1 1   -4   22   17 o   23.558   3.6901   23.558   3.6901  ?   ?       ?      ? 
1 1 1   -4   22   18 o   60.668   2.9537   60.668   2.9537  ?   ?       ?      ? 
1 1 1   -4   22   19 o   49.757   3.5741   49.757   3.5741  ?   ?       ?      ? 
1 1 1   -4   22   20 o   16.265   5.5146   16.265   5.5146  ?   ?       ?      ? 
1 1 1   -4   22   21 o   21.337   4.4194   21.337   4.4194  ?   ?       ?      ? 
1 1 1   -4   22   22 o   11.104   4.5924   11.104   4.5924  ?   ?       ?      ? 
1 1 1   -4   22   23 o   23.798   3.5841   23.798   3.5841  ?   ?       ?      ? 
1 1 1   -4   22   24 o   22.835   3.2168   18.647   4.7638   27.023   4.3241 -8.375557 6.433635 
1 1 1   -4   22   25 o   31.492   2.8879   30.300   3.3618   32.684   4.6968 -2.383858 5.775890 
1 1 1   -4   22   26 o   26.030   3.4193   30.274   3.3071   21.786   5.9858 8.488838 6.838620 
1 1 1   -4   23    1 o   15.716   4.7845   15.716   4.7845  ?   ?       ?      ? 
1 1 1   -4   23    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   23    3 o   54.832   2.6699   54.857   2.3980   54.808   4.7711 0.4955673E-01 5.339839 
1 1 1   -4   23    4 o   51.782   2.0560   53.288   2.4954   50.275   3.2683 3.012882 4.112044 
1 1 1   -4   23    5 o   16.660   4.2563   16.338   5.0147   16.983   6.8787 -0.6447620 8.512571 
1 1 1   -4   23    6 o   14.649   4.2036   10.176   4.4411   19.122   7.1383 -8.946071 8.407104 
1 1 1   -4   23    7 o   20.277   3.6287   21.190   4.9217   19.365   5.3336 1.825535 7.257386 
1 1 1   -4   23    8 o   24.630   3.9992   23.723   3.7937   25.536   7.0416 -1.813534 7.998487 
1 1 1   -4   23    9 f   31.103   3.6039   30.135   3.0140   32.071   6.5474 -1.936081 7.207845 
1 1 1   -4   23   10 o   22.056   4.3768   20.686   4.8955   23.425   7.2568 -2.739717 8.753675 
1 1 1   -4   23   11 o   14.914   3.5629   16.548   4.9295   13.281   5.1455 3.267551 7.125711 
1 1 1   -4   23   12 o   29.574   4.1022   32.551   3.2733   26.596   7.5232 5.955034 8.204475 
1 1 1   -4   23   13 o   46.320   2.5676   46.320   2.5676  ?   ?       ?      ? 
1 1 1   -4   23   14 f   49.355   3.8003   49.355   3.8003  ?   ?       ?      ? 
1 1 1   -4   23   15 o   30.476   3.6391   30.476   3.6391  ?   ?       ?      ? 
1 1 1   -4   23   16 o   26.495   3.9094   26.495   3.9094  ?   ?       ?      ? 
1 1 1   -4   23   17 f   13.213   5.1500   13.213   5.1500  ?   ?       ?      ? 
1 1 1   -4   23   18 o   15.665   5.3499   15.665   5.3499  ?   ?       ?      ? 
1 1 1   -4   23   19 o   20.810   4.4124   20.810   4.4124  ?   ?       ?      ? 
1 1 1   -4   23   20 o   14.078   5.4557   14.078   5.4557  ?   ?       ?      ? 
1 1 1   -4   23   21 o   13.969   5.3754   13.969   5.3754  ?   ?       ?      ? 
1 1 1   -4   23   22 o   16.750   5.9048   16.750   5.9048  ?   ?       ?      ? 
1 1 1   -4   23   23 o   13.305   5.5912   13.305   5.5912  ?   ?       ?      ? 
1 1 1   -4   23   24 o   30.442   4.6674   30.442   4.6674  ?   ?       ?      ? 
1 1 1   -4   24    1 o   25.255   4.7339   23.429   6.2980   27.080   7.0691 -3.651005 9.467719 
1 1 1   -4   24    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   24    3 o   21.786   4.3644   21.831   4.6793   21.740   7.3685 0.9141350E-01 8.728709 
1 1 1   -4   24    4 o   24.934   4.0274   28.928   3.5292   20.941   7.2405 7.987120 8.054772 
1 1 1   -4   24    5 o   33.377   3.7121   36.279   3.2439   30.475   6.6781 5.803780 7.424235 
1 1 1   -4   24    6 o   16.317   4.1874   17.484   5.2079   15.150   6.5587 2.333883 8.374854 
1 1 1   -4   24    7 o   55.136   2.8334   56.286   2.5139   53.987   5.0786 2.298359 5.666731 
1 1 1   -4   24    8 o   19.881   3.7198   18.555   5.1619   21.207   5.3575 -2.651695 7.439571 
1 1 1   -4   24    9 o   19.791   4.4800   14.831   5.0821   24.750   7.3793 -9.918208 8.960043 
1 1 1   -4   24   10 o   38.416   3.2930   38.617   3.0320   38.215   5.8465 0.4027328 6.585905 
1 1 1   -4   24   11 o   25.178   3.0887   28.924   3.3511   21.432   5.1894 7.491388 6.177348 
1 1 1   -4   24   12 o   14.603   4.0786   15.813   5.2671   13.392   6.2288 2.420990 8.157266 
1 1 1   -4   24   13 o   24.259   4.8272   24.259   4.8272  ?   ?       ?      ? 
1 1 1   -4   24   14 o   59.703   2.5123   59.703   2.5123  ?   ?       ?      ? 
1 1 1   -4   24   15 o   29.905   3.9271   29.905   3.9271  ?   ?       ?      ? 
1 1 1   -4   24   16 o   24.243   4.7076   24.243   4.7076  ?   ?       ?      ? 
1 1 1   -4   24   17 f   28.739   3.2612   28.739   3.2612  ?   ?       ?      ? 
1 1 1   -4   24   18 f   51.034   3.2549   51.034   3.2549  ?   ?       ?      ? 
1 1 1   -4   24   19 o   14.548   5.3314   14.548   5.3314  ?   ?       ?      ? 
1 1 1   -4   24   20 o   16.003   5.7242   16.003   5.7242  ?   ?       ?      ? 
1 1 1   -4   24   21 o   31.066   3.9836   31.066   3.9836  ?   ?       ?      ? 
1 1 1   -4   24   22 o   20.059   5.5819   20.059   5.5819  ?   ?       ?      ? 
1 1 1   -4   24   23 o   15.822   5.8140   15.822   5.8140  ?   ?       ?      ? 
1 1 1   -4   25    1 o   16.149   4.3959   15.768   5.3975   16.531   6.9400 -0.7632933 8.791878 
1 1 1   -4   25    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   25    3 o   20.381   5.4296  ?   ?    20.381   5.4296      ?      ? 
1 1 1   -4   25    4 f   12.312   3.8160   12.339   4.9833   12.286   5.7806 0.5321312E-01 7.632077 
1 1 1   -4   25    5 o   29.586   4.0785   34.115   3.2373   25.058   7.4871 9.057154 8.157016 
1 1 1   -4   25    6 o   14.982   4.3375   11.973   4.9440   17.991   7.1283 -6.017785 8.675030 
1 1 1   -4   25    7 o   13.246   4.0340   10.935   4.5548   15.558   6.6593 -4.623525 8.067986 
1 1 1   -4   25    8 o   19.109   4.5297   16.648   5.1747   21.570   7.4362 -4.921923 9.059498 
1 1 1   -4   25    9 o   14.530   3.6737   14.441   4.9429   14.619   5.4361 -0.1784554 7.347353 
1 1 1   -4   25   10 o   14.669   4.3030   11.417   4.8322   17.920   7.1212 -6.503390 8.605963 
1 1 1   -4   25   11 o   19.031   4.5632   18.930   5.4210   19.133   7.3419 -0.2028942 9.126349 
1 1 1   -4   25   12 o   34.599   2.3782   34.961   3.0351   34.236   3.6621 0.7254105 4.756383 
1 1 1   -4   25   13 o   16.944   5.5970   16.944   5.5970  ?   ?       ?      ? 
1 1 1   -4   25   14 f   24.980   3.9446   24.980   3.9446  ?   ?       ?      ? 
1 1 1   -4   25   15 o   38.360   3.6090   38.360   3.6090  ?   ?       ?      ? 
1 1 1   -4   25   16 o   13.995   5.4445   13.995   5.4445  ?   ?       ?      ? 
1 1 1   -4   25   17 o   10.613   4.7044   10.613   4.7044  ?   ?       ?      ? 
1 1 1   -4   25   18 o   20.513   4.9761   20.513   4.9761  ?   ?       ?      ? 
1 1 1   -4   25   19 o   32.121   3.2545   32.121   3.2545  ?   ?       ?      ? 
1 1 1   -4   25   20 o   15.741   5.8489   15.741   5.8489  ?   ?       ?      ? 
1 1 1   -4   25   21 o   16.640   6.4820   16.640   6.4820  ?   ?       ?      ? 
1 1 1   -4   26    1 o   23.799   3.6218   22.485   5.0048   25.114   5.2365 -2.628468 7.243584 
1 1 1   -4   26    2 o   15.420   5.5866   15.420   5.5866  ?   ?       ?      ? 
1 1 1   -4   26    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   26    4 o   16.114   3.7667   17.914   5.2387   14.314   5.4136 3.599560 7.533338 
1 1 1   -4   26    5 o   22.758   4.2130   23.630   3.8968   21.886   7.4708 1.743956 8.425982 
1 1 1   -4   26    6 o   19.787   4.4588   19.817   5.0235   19.756   7.3681 0.6101990E-01 8.917616 
1 1 1   -4   26    7 o   28.110   3.8330   23.827   3.8431   32.394   6.6330 -8.566889 7.665928 
1 1 1   -4   26    8 o   18.295   4.5132   16.732   5.1638   19.858   7.4034 -3.125788 9.026384 
1 1 1   -4   26    9 o   12.340   3.8774   11.212   4.6357   13.468   6.2167 -2.256297 7.754782 
1 1 1   -4   26   10 o   20.631   4.4858   21.045   4.9406   20.218   7.4886 0.8266106 8.971564 
1 1 1   -4   26   11 o   16.019   4.4955   14.732   5.4449   17.306   7.1547 -2.574556 8.990937 
1 1 1   -4   26   12 o   9.2586   3.0700   9.1297   4.2772   9.3875   4.4051 -0.2578545 6.139971 
1 1 1   -4   26   13 o   16.635   5.6821   16.635   5.6821  ?   ?       ?      ? 
1 1 1   -4   26   14 f   11.850   5.0708   11.850   5.0708  ?   ?       ?      ? 
1 1 1   -4   26   15 o   26.229   3.9802   26.229   3.9802  ?   ?       ?      ? 
1 1 1   -4   26   16 o   13.298   5.3556   13.298   5.3556  ?   ?       ?      ? 
1 1 1   -4   26   17 o   12.417   5.1684   12.417   5.1684  ?   ?       ?      ? 
1 1 1   -4   26   18 f   19.556   5.8231   19.556   5.8231  ?   ?       ?      ? 
1 1 1   -4   27    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   27    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -4   27    4 o   13.837   4.1634   12.375   4.9519   15.300   6.6943 -2.924353 8.326811 
1 1 1   -4   27    5 o   11.256   3.4534   10.660   4.6074   11.853   5.1456 -1.192809 6.906897 
1 1 1   -4   27    6 o   11.137   3.7051   9.5321   4.3705   12.743   5.9841 -3.210513 7.410225 
1 1 1   -4   27    7 o   21.225   4.4766   20.832   4.8156   21.617   7.5478 -0.7848320 8.953236 
1 1 1   -4   27    8 o   14.456   3.8266   14.766   5.3886   14.145   5.4346 0.6210489 7.653173 
1 1 1   -4   27    9 o   13.628   4.2037   9.9940   4.4089   17.262   7.1588 -7.267661 8.407489 
1 1 1   -4   27   10 o   17.830   4.0116   18.047   5.5663   17.613   5.7783 0.4345264 8.023248 
1 1 1   -4   27   11 o   13.124   4.1791   9.8190   4.5396   16.429   7.0181 -6.610474 8.358294 
1 1 1   -4   27   12 o   20.530   3.6703   22.952   4.5326   18.108   5.7742 4.844755 7.340686 
1 1 1   -4   27   13 o   15.466   5.8025   15.466   5.8025  ?   ?       ?      ? 
1 1 1   -4   27   14 o   23.833   5.4557   23.833   5.4557  ?   ?       ?      ? 
1 1 1   -3  -29    1 f   12.594   4.0247   15.838   6.7147   9.3499   4.4393 6.487881 8.049472 
1 1 1   -3  -29    2 o   18.674   4.5273   15.765   6.7265   21.582   6.0614 -5.817372 9.054566 
1 1 1   -3  -28    1 o   17.625   4.4975   20.357   7.2842   14.892   5.2774 5.465727 8.995072 
1 1 1   -3  -28    2 o   27.983   4.2866   24.360   7.4837   31.607   4.1828 -7.247499 8.573272 
1 1 1   -3  -28    3 o   49.847   3.3882   47.230   5.5310   52.464   3.9149 -5.234154 6.776327 
1 1 1   -3  -28    4 o   25.639   4.4563   20.988   7.9489   30.290   4.0309 -9.301920 8.912507 
1 1 1   -3  -28    5 o   16.678   4.5285   16.754   7.2109   16.601   5.4803 0.1525650 9.057090 
1 1 1   -3  -27    1 o   11.253   3.4512   12.965   5.3700   9.5401   4.3367 3.424976 6.902485 
1 1 1   -3  -27    2 o   23.830   3.5253   24.414   5.3854   23.246   4.5508 1.168417 7.050639 
1 1 1   -3  -27    3 o   16.501   4.4104   19.173   7.1892   13.829   5.1109 5.343771 8.820740 
1 1 1   -3  -27    4 o   15.254   4.3209   14.251   6.5446   16.257   5.6436 -2.005921 8.641875 
1 1 1   -3  -27    5 o   15.497   4.6889   14.720   6.6924   16.274   6.5691 -1.554395 9.377735 
1 1 1   -3  -27    6 o   16.712   5.1057   14.060   6.5075   19.365   7.8692 -5.304855 10.21139 
1 1 1   -3  -27    7 o   32.956   5.6704   31.682   7.8469   34.229   8.1879 -2.547064 11.34085 
1 1 1   -3  -27    8 o   29.843   5.4596   29.576   8.4684   30.110   6.8930 -0.5340672 10.91913 
1 1 1   -3  -26    1 o   28.963   3.8660   32.070   6.1708   25.855   4.6590 6.215441 7.732085 
1 1 1   -3  -26    2 o   49.916   3.0025   50.709   5.1866   49.122   3.0266 1.586948 6.005061 
1 1 1   -3  -26    3 o   43.711   2.2165   45.280   3.3913   42.141   2.8550 3.139820 4.433003 
1 1 1   -3  -26    4 o   48.244   2.9170   47.369   5.0573   49.118   2.9085 -1.749783 5.834019 
1 1 1   -3  -26    5 o   12.762   4.1069   15.447   6.8565   10.077   4.5227 5.370496 8.213760 
1 1 1   -3  -26    6 o   26.085   5.2719   26.957   7.7451   25.212   7.1545 1.744692 10.54389 
1 1 1   -3  -26    7 o   17.003   4.9244   17.599   7.3515   16.408   6.5539 1.190769 9.848770 
1 1 1   -3  -26    8 o   24.999   6.1568   22.879   8.0266   27.118   9.3380 -4.239046 12.31359 
1 1 1   -3  -26    9 o   19.488   5.7228   19.472   7.5960   19.503   8.5618 -0.3080559E-01 11.44569 
1 1 1   -3  -26   10 o   18.994   5.7596   17.392   7.3379   20.596   8.8795 -3.204369 11.51914 
1 1 1   -3  -25    1 o   13.968   4.0535   14.051   6.2262   13.886   5.1920 0.1656990 8.106949 
1 1 1   -3  -25    2 o   20.928   4.7432   22.344   7.0687   19.511   6.3267 2.833286 9.486478 
1 1 1   -3  -25    3 o   19.453   3.7857   22.900   5.2612   16.006   5.4449 6.894207 7.571465 
1 1 1   -3  -25    4 o   14.315   4.1611   16.615   6.7373   12.015   4.8856 4.599882 8.322293 
1 1 1   -3  -25    5 o   16.770   4.9474   17.460   6.9224   16.081   7.0700 1.379646 9.894720 
1 1 1   -3  -25    6 o   17.354   5.1982   15.377   6.8685   19.330   7.8045 -3.952960 10.39649 
1 1 1   -3  -25    7 o   31.929   5.3031   27.377   7.8061   36.481   7.1804 -9.103737 10.60623 
1 1 1   -3  -25    8 o   54.190   5.1041   55.857   6.7066   52.523   7.6961 3.334236 10.20825 
1 1 1   -3  -25    9 o   25.574   5.2143   27.495   4.9124   23.654   9.1991 3.840969 10.42858 
1 1 1   -3  -25   10 o   15.403   4.8460   12.967   5.2921   17.838   8.1195 -4.870652 9.691916 
1 1 1   -3  -25   11 o   15.277   4.7248   18.415   7.5497   12.139   5.6830 6.275249 9.449571 
1 1 1   -3  -25   12 o   13.596   4.4160   12.756   6.0864   14.437   6.4000 -1.680800 8.831973 
1 1 1   -3  -24    1 o  104.464   4.4889  101.676   8.2257  107.251   3.5970 -5.574837 8.977751 
1 1 1   -3  -24    2 o   59.049   2.7004   60.951   4.7298   57.147   2.6073 3.803745 5.400843 
1 1 1   -3  -24    3 o   25.191   3.9711   24.284   6.9709   26.098   3.8062 -1.814434 7.942289 
1 1 1   -3  -24    4 o   23.472   4.1190   21.823   5.6157   25.122   6.0274 -3.298594 8.238005 
1 1 1   -3  -24    5 f   36.881   3.5674   36.513   5.2928   37.248   4.7845 -0.7347565 7.134801 
1 1 1   -3  -24    6 o   19.251   4.9717   20.207   7.5057   18.294   6.5221 1.912704 9.943482 
1 1 1   -3  -24    7 o   15.076   4.5119   13.593   6.3038   16.558   6.4569 -2.964807 9.023771 
1 1 1   -3  -24    8 o   17.609   4.2692   15.876   5.4582   19.342   6.5659 -3.465959 8.538316 
1 1 1   -3  -24    9 o   35.430   3.0294   33.031   3.5900   37.829   4.8807 -4.797493 6.058841 
1 1 1   -3  -24   10 o   18.507   4.4915   19.296   5.6422   17.717   6.9900 1.579145 8.982975 
1 1 1   -3  -24   11 o   13.734   4.1726   12.353   5.1786   15.114   6.5440 -2.761395 8.345194 
1 1 1   -3  -24   12 o   19.340   4.4704   15.682   5.4754   22.998   7.0680 -7.315269 8.940773 
1 1 1   -3  -24   13 o   14.512   4.6517   15.567   6.9062   13.456   6.2338 2.110333 9.303491 
1 1 1   -3  -23    1 o   36.987   2.0611   39.237   3.1278   34.738   2.6851 4.499180 4.122257 
1 1 1   -3  -23    2 o   39.235   2.0703   37.166   3.4382   41.303   2.3072 -4.137672 4.140520 
1 1 1   -3  -23    3 o   35.126   2.1020   36.230   3.3109   34.022   2.5906 2.208591 4.203937 
1 1 1   -3  -23    4 o   47.587   2.2252   44.792   3.1807   50.382   3.1127 -5.589874 4.450415 
1 1 1   -3  -23    5 o   13.787   3.8811   12.936   5.2331   14.639   5.7330 -1.703685 7.762221 
1 1 1   -3  -23    6 o   27.570   4.9667   27.051   6.4409   28.088   7.5623 -1.037323 9.933419 
1 1 1   -3  -23    7 o   29.233   4.5975   29.830   7.3828   28.636   5.4812 1.194260 9.195073 
1 1 1   -3  -23    8 o   35.913   3.0310   37.981   3.2975   33.845   5.0866 4.136127 6.061961 
1 1 1   -3  -23    9 f   15.328   4.6447   18.501   7.3904   12.156   5.6280 6.345478 9.289345 
1 1 1   -3  -23   10 o   30.607   4.8087   29.800   7.6547   31.414   5.8223 -1.613838 9.617392 
1 1 1   -3  -23   11 o   16.016   4.6778   13.904   6.4063   18.127   6.8182 -4.223485 9.355609 
1 1 1   -3  -23   12 o   17.070   4.9908   16.035   6.9650   18.105   7.1498 -2.070017 9.981528 
1 1 1   -3  -23   13 o   22.550   5.4340   22.107   7.9659   22.993   7.3932 -0.8859215 10.86808 
1 1 1   -3  -23   14 o   15.600   4.4632   13.635   5.4903   17.566   7.0383 -3.931160 8.926433 
1 1 1   -3  -23   15 o   18.726   5.2726   14.801   6.6075   22.651   8.2184 -7.849969 10.54525 
1 1 1   -3  -22    1 o   39.447   2.0934   36.244   3.5671   42.649   2.1922 -6.404621 4.186854 
1 1 1   -3  -22    2 o   40.812   1.9288   40.720   3.2325   40.903   2.1052 -0.1825027 3.857604 
1 1 1   -3  -22    3 o   54.677   2.3209   53.624   3.2905   55.729   3.2740 -2.104900 4.641850 
1 1 1   -3  -22    4 o   69.140   2.6215   69.080   3.4828   69.200   3.9190 -0.1199341 5.242909 
1 1 1   -3  -22    5 o   68.737   2.5216   67.968   3.5657   69.506   3.5663 -1.538452 5.043107 
1 1 1   -3  -22    6 o   42.675   2.3262   44.179   3.0560   41.171   3.5081 3.008228 4.652491 
1 1 1   -3  -22    7 o   12.304   3.8354   11.295   4.7244   13.312   6.0432 -2.016359 7.670705 
1 1 1   -3  -22    8 o   14.112   4.2851   12.638   5.5090   15.586   6.5649 -2.948366 8.570116 
1 1 1   -3  -22    9 o   21.976   4.9806   19.847   7.3994   24.105   6.6689 -4.258726 9.961185 
1 1 1   -3  -22   10 o   35.048   4.3345   39.188   6.0654   30.908   6.1938 8.279297 8.669030 
1 1 1   -3  -22   11 o   17.124   4.9359   17.698   7.2428   16.549   6.7078 1.148521 9.871800 
1 1 1   -3  -22   12 o   14.002   4.4261   13.853   6.3382   14.152   6.1797 -0.2985802 8.852240 
1 1 1   -3  -22   13 o   21.547   5.1567   21.998   7.4659   21.096   7.1151 0.9021454 10.31332 
1 1 1   -3  -22   14 o   36.463   4.8076   41.995   5.7224   30.930   7.7269 11.06498 9.615145 
1 1 1   -3  -22   15 o   16.613   4.9633   14.983   6.6624   18.244   7.3587 -3.261194 9.926632 
1 1 1   -3  -22   16 o   11.455   3.7758   10.431   4.7434   12.480   5.8761 -2.049191 7.551671 
1 1 1   -3  -22   17 o   14.697   4.6124   16.264   6.9873   13.130   6.0228 3.134040 9.224811 
1 1 1   -3  -21    1 o   55.885   1.8856   56.339   3.1573   55.431   2.0624 0.9077110 3.771227 
1 1 1   -3  -21    2 o   21.935   3.1600   20.508   5.3726   23.362   3.3282 -2.854179 6.319962 
1 1 1   -3  -21    3 o   76.842   2.4892   76.488   3.3056   77.196   3.7225 -0.7080307 4.978354 
1 1 1   -3  -21    4 o   88.444   2.7800   89.407   3.8903   87.481   3.9723 1.926277 5.560011 
1 1 1   -3  -21    5 o  110.478   4.0335  112.905   4.5501  108.051   6.6614 4.853447 8.067096 
1 1 1   -3  -21    6 o   62.893   2.5724   64.557   3.1903   61.229   4.0362 3.328381 5.144762 
1 1 1   -3  -21    7 o   20.813   3.7627   20.808   4.9007   20.817   5.7110 -0.8769989E-02 7.525471 
1 1 1   -3  -21    8 o   47.042   2.9995   44.801   3.7494   49.282   4.6830 -4.481441 5.999078 
1 1 1   -3  -21    9 o   35.670   3.1136   32.279   4.3450   39.061   4.4607 -6.782341 6.227128 
1 1 1   -3  -21   10 o   32.100   3.5256   34.032   4.3689   30.167   5.5345 3.864965 7.051131 
1 1 1   -3  -21   11 o   36.832   3.4412   40.318   2.9781   33.346   6.2046 6.971939 6.882352 
1 1 1   -3  -21   12 o   41.886   4.0542   38.853   3.2544   44.919   7.4267 -6.066425 8.108452 
1 1 1   -3  -21   13 o   40.804   5.0313   39.504   3.4142   42.103   9.4657 -2.599018 10.06262 
1 1 1   -3  -21   14 o   25.500   5.9197   27.898   7.2693   23.101   9.3450 4.796598 11.83941 
1 1 1   -3  -21   15 o   22.505   6.1048   16.497   6.9706   28.513   10.024 -12.01686 12.20954 
1 1 1   -3  -21   16 o   27.129   5.8469   31.740   7.0715   22.518   9.3133 9.221531 11.69379 
1 1 1   -3  -21   17 o   24.888   6.0346   26.780   7.8223   22.997   9.1910 3.783195 12.06915 
1 1 1   -3  -21   18 o   18.154   5.1702   16.719   5.7098   19.588   8.6209 -2.868862 10.34033 
1 1 1   -3  -20    1 o   49.627   1.9730   47.963   3.3553   51.291   2.0766 -3.327618 3.945919 
1 1 1   -3  -20    2 o   20.509   3.7186   20.359   4.8486   20.660   5.6395 -0.3009357 7.437224 
1 1 1   -3  -20    3 o   43.801   2.3505   43.890   3.2136   43.713   3.4310 0.1775665 4.700918 
1 1 1   -3  -20    4 o   81.785   2.7627   82.343   3.5535   81.226   4.2311 1.117180 5.525342 
1 1 1   -3  -20    5 o   15.488   3.8483   13.162   4.9544   17.815   5.8900 -4.652926 7.696630 
1 1 1   -3  -20    6 o   71.219   2.6862   71.602   3.6544   70.836   3.9381 0.7653809 5.372450 
1 1 1   -3  -20    7 o   49.932   2.2525   51.539   2.9149   48.326   3.4349 3.213120 4.505010 
1 1 1   -3  -20    8 o   21.293   4.5708   20.715   5.9492   21.871   6.9408 -1.156752 9.141599 
1 1 1   -3  -20    9 o   44.822   2.5995   41.032   3.2540   48.612   4.0548 -7.580421 5.199039 
1 1 1   -3  -20   10 o   31.538   3.2553   35.681   3.1156   27.396   5.7167 8.285728 6.510577 
1 1 1   -3  -20   11 o   22.347   4.7896   21.683   6.2152   23.011   7.2892 -1.328651 9.579172 
1 1 1   -3  -20   12 o   46.375   3.0869   47.707   3.6979   45.042   4.9438 2.664845 6.173779 
1 1 1   -3  -20   13 o   47.769   3.0773   48.257   3.9843   47.281   4.6910 0.9761162 6.154689 
1 1 1   -3  -20   14 o   50.673   3.7171   51.679   5.4735   49.668   5.0308 2.010841 7.434237 
1 1 1   -3  -20   15 o   21.619   5.2132   24.944   7.5532   18.294   7.1874 6.650288 10.42637 
1 1 1   -3  -20   16 o   20.710   4.2454   19.824   5.4591   21.596   6.5031 -1.771322 8.490742 
1 1 1   -3  -20   17 o   45.220   2.9072   44.624   3.4482   45.816   4.6816 -1.191555 5.814398 
1 1 1   -3  -20   18 o   23.939   5.1221   21.826   7.7706   26.053   6.6756 -4.227232 10.24430 
1 1 1   -3  -20   19 o   16.869   4.9869   18.371   7.5291   15.367   6.5412 3.003386 9.973703 
1 1 1   -3  -19    1 o   91.934   2.6415   92.783   4.3879   91.085   2.9421 1.697792 5.282980 
1 1 1   -3  -19    2 o   75.992   2.5654   75.835   3.8167   76.150   3.4288 -0.3147964 5.130714 
1 1 1   -3  -19    3 o   96.550   3.0970   96.868   4.2707   96.232   4.4862 0.6359406 6.193964 
1 1 1   -3  -19    4 o   18.957   3.9679   17.946   5.5228   19.969   5.6987 -2.022940 7.935796 
1 1 1   -3  -19    5 o   65.169   2.2538   65.239   2.9941   65.099   3.3695 0.1399231 4.507572 
1 1 1   -3  -19    6 o   70.084   2.6049   70.482   3.6834   69.685   3.6844 0.7969818 5.209764 
1 1 1   -3  -19    7 o   38.618   2.8440   40.043   3.2550   37.193   4.6645 2.849842 5.687950 
1 1 1   -3  -19    8 o   39.611   2.5454   41.520   3.2871   37.702   3.8873 3.818241 5.090800 
1 1 1   -3  -19    9 o   24.931   3.9887   25.595   5.6496   24.267   5.6323 1.328449 7.977496 
1 1 1   -3  -19   10 o   22.130   4.5961   19.920   6.1618   24.341   6.8212 -4.421373 9.192197 
1 1 1   -3  -19   11 o   60.831   3.2360   59.539   4.2155   62.123   4.9110 -2.584373 6.472078 
1 1 1   -3  -19   12 o   13.912   3.7597   14.794   4.9770   13.030   5.6366 1.763598 7.519391 
1 1 1   -3  -19   13 o   17.184   4.0650   17.119   5.2401   17.249   6.2161 -0.1296024 8.130083 
1 1 1   -3  -19   14 o   25.277   4.0677   28.779   3.8507   21.775   7.1663 7.004156 8.135379 
1 1 1   -3  -19   15 o   13.664   4.1234   12.747   5.1440   14.581   6.4458 -1.833878 8.246752 
1 1 1   -3  -19   16 o   16.382   5.0414   12.050   5.4308   20.714   8.4952 -8.663544 10.08277 
1 1 1   -3  -19   17 o   21.437   5.0419   19.542   7.5772   23.332   6.6534 -3.789295 10.08379 
1 1 1   -3  -19   18 o   22.301   5.2823   22.541   7.7749   22.060   7.1526 0.4804249 10.56453 
1 1 1   -3  -19   19 o   16.743   4.4611   15.635   5.5738   17.852   6.9669 -2.217206 8.922167 
1 1 1   -3  -19   20 o   21.000   5.6087   22.474   7.9892   19.525   7.8741 2.948917 11.21733 
1 1 1   -3  -18    1 o   19.946   2.9803   19.433   5.1554   20.459   2.9918 -1.025639 5.960608 
1 1 1   -3  -18    2 o   24.457   3.2239   21.478   5.0385   27.437   4.0235 -5.959658 6.447840 
1 1 1   -3  -18    3 o  188.985   5.7345  189.291   7.8404  188.679   8.3704 0.6123962 11.46891 
1 1 1   -3  -18    4 o   14.787   3.8804   13.214   5.2855   16.360   5.6829 -3.145593 7.760886 
1 1 1   -3  -18    5 o  153.045   5.3626  155.482   7.2564  150.608   7.8978 4.874435 10.72522 
1 1 1   -3  -18    6 o  113.851   3.7528  113.692   5.3006  114.010   5.3139 -0.3183441 7.505575 
1 1 1   -3  -18    7 o   44.204   2.4875   43.208   3.1427   45.199   3.8566 -1.990452 4.974957 
1 1 1   -3  -18    8 o   74.189   2.5061   74.489   3.2733   73.890   3.7956 0.5992966 5.012100 
1 1 1   -3  -18    9 o   46.549   2.9487   42.873   4.1607   50.225   4.1795 -7.351688 5.897428 
1 1 1   -3  -18   10 o  107.183   4.1559  108.244   4.5184  106.122   6.9763 2.121857 8.311759 
1 1 1   -3  -18   11 o   44.950   2.8979   44.283   3.8522   45.617   4.3305 -1.333855 5.795889 
1 1 1   -3  -18   12 o   64.170   2.8596   65.881   3.9799   62.459   4.1072 3.422230 5.719170 
1 1 1   -3  -18   13 o   61.366   2.9335   61.384   3.9267   61.347   4.3592 0.3709412E-01 5.867034 
1 1 1   -3  -18   14 o   29.586   3.8998   32.086   4.5494   27.085   6.3354 5.001413 7.799606 
1 1 1   -3  -18   15 o   50.740   2.9367   49.854   3.7268   51.625   4.5395 -1.770798 5.873323 
1 1 1   -3  -18   16 o   44.939   3.2948   54.439   3.4783   35.440   5.5967 18.99954 6.589566 
1 1 1   -3  -18   17 o   23.627   3.6616   33.360   4.5689   13.894   5.7232 19.46617 7.323198 
1 1 1   -3  -18   18 o   14.479   3.8724   16.419   5.2619   12.539   5.6829 3.879701 7.744861 
1 1 1   -3  -18   19 o   18.045   4.9326   22.894   7.8046   13.197   6.0340 9.697299 9.865174 
1 1 1   -3  -18   20 o   15.207   4.6114   16.310   7.1110   14.103   5.8730 2.206581 9.222712 
1 1 1   -3  -18   21 o   13.784   4.1100   12.271   5.2327   15.297   6.3393 -3.026484 8.219998 
1 1 1   -3  -18   22 o   18.539   5.1139   16.923   7.3028   20.156   7.1609 -3.232662 10.22788 
1 1 1   -3  -17    1 o   85.309   2.6373   87.750   3.5773   82.869   3.8762 4.881020 5.274669 
1 1 1   -3  -17    2 o   32.245   2.2196   32.965   2.6310   31.524   3.5755 1.440519 4.439136 
1 1 1   -3  -17    3 o   54.204   2.1425   54.426   3.0769   53.982   2.9821 0.4438210 4.284924 
1 1 1   -3  -17    4 o   69.014   2.4166   69.677   3.4514   68.352   3.3835 1.324944 4.833257 
1 1 1   -3  -17    5 o   34.816   2.5579   33.169   3.6334   36.463   3.6014 -3.294239 5.115810 
1 1 1   -3  -17    6 o  112.319   3.2595  110.467   4.3143  114.171   4.8871 -3.703339 6.518984 
1 1 1   -3  -17    7 o  148.629   4.8209  150.079   7.1419  147.178   6.4776 2.900940 9.641859 
1 1 1   -3  -17    8 o  135.248   4.4644  139.059   5.5301  131.436   7.0102 7.623062 8.928824 
1 1 1   -3  -17    9 o   39.701   2.1267   40.012   2.8138   39.390   3.1896 0.6216850 4.253375 
1 1 1   -3  -17   10 o   82.881   3.2827   83.240   4.3148   82.522   4.9484 0.7183380 6.565380 
1 1 1   -3  -17   11 o   42.154   2.8833   41.928   2.8866   42.380   4.9921 -0.4512825 5.766556 
1 1 1   -3  -17   12 o   30.820   3.3640   30.162   4.8839   31.478   4.6274 -1.315605 6.727952 
1 1 1   -3  -17   13 o   18.348   4.4784   15.758   5.9229   20.938   6.7189 -5.180757 8.956766 
1 1 1   -3  -17   14 o   26.140   4.1147   23.877   5.5115   28.403   6.1112 -4.526060 8.229410 
1 1 1   -3  -17   15 o   44.370   2.7572   43.096   3.7737   45.643   4.0210 -2.547012 5.514465 
1 1 1   -3  -17   16 o   26.906   3.8882   24.974   5.6339   28.837   5.3603 -3.863375 7.776454 
1 1 1   -3  -17   17 f   28.600   4.1330   31.357   4.7693   25.843   6.7514 5.514290 8.266038 
1 1 1   -3  -17   18 o   37.007   3.4947   41.244   3.5387   32.769   6.0274 8.475895 6.989450 
1 1 1   -3  -17   19 o   41.144   3.2471   48.625   3.6334   33.663   5.3827 14.96190 6.494225 
1 1 1   -3  -17   20 o   16.544   4.7787   16.587   7.1346   16.500   6.3596 0.8703232E-01 9.557500 
1 1 1   -3  -17   21 o   19.757   5.1437   23.105   7.9025   16.409   6.5866 6.695318 10.28748 
1 1 1   -3  -17   22 o   16.336   4.5924   12.740   6.0115   19.933   6.9442 -7.192526 9.184774 
1 1 1   -3  -17   23 o   18.050   5.1750   17.009   7.1688   19.091   7.4652 -2.081451 10.34992 
1 1 1   -3  -16    1 o   48.771   2.0206   49.156   2.8376   48.386   2.8773 0.7699509 4.041137 
1 1 1   -3  -16    2 o   61.543   2.2994   61.869   3.3854   61.217   3.1125 0.6514511 4.598742 
1 1 1   -3  -16    3 o  107.867   3.2204  108.017   3.8611  107.717   5.1551 0.2996826 6.440722 
1 1 1   -3  -16    4 o   89.122   2.9939   90.236   4.2130   88.008   4.2550 2.228165 5.987857 
1 1 1   -3  -16    5 o  117.468   3.7968  118.462   5.1118  116.474   5.6155 1.988190 7.593691 
1 1 1   -3  -16    6 f  103.246   3.2327  102.699   4.5411  103.793   4.6021 -1.094627 6.465344 
1 1 1   -3  -16    7 o   71.682   2.4719   72.493   3.5848   70.872   3.4045 1.621025 4.943833 
1 1 1   -3  -16    8 o   34.836   2.2874   36.451   2.7666   33.221   3.6434 3.229828 4.574757 
1 1 1   -3  -16    9 o   35.570   2.5636   34.769   3.5068   36.370   3.7403 -1.601345 5.127124 
1 1 1   -3  -16   10 o  144.494   6.1764  145.190   8.4576  143.799   9.0033 1.390930 12.35272 
1 1 1   -3  -16   11 o   80.520   3.0045   82.096   4.3268   78.944   4.1697 3.152054 6.008948 
1 1 1   -3  -16   12 o  110.333   4.0255  109.970   4.7743  110.695   6.4827 -0.7247238 8.051030 
1 1 1   -3  -16   13 o   68.618   2.9941   67.565   4.3434   69.671   4.1223 -2.105896 5.988204 
1 1 1   -3  -16   14 o   18.006   4.4620   14.883   5.8267   21.128   6.7591 -6.244901 8.923917 
1 1 1   -3  -16   15 o   33.031   3.0269   31.189   4.4549   34.873   4.0992 -3.683456 6.053885 
1 1 1   -3  -16   16 o   32.187   3.2139   30.113   4.6520   34.261   4.4358 -4.148481 6.427812 
1 1 1   -3  -16   17 o   27.347   3.8419   31.556   4.5144   23.138   6.2177 8.418192 7.683714 
1 1 1   -3  -16   18 o   43.749   3.1083   51.022   3.3212   36.476   5.2551 14.54552 6.216620 
1 1 1   -3  -16   19 o   28.038   3.7386   39.715   3.9325   16.361   6.3594 23.35393 7.477133 
1 1 1   -3  -16   20 o   15.395   4.3610   14.563   5.9408   16.226   6.3858 -1.662903 8.721902 
1 1 1   -3  -16   21 o   35.174   3.7289   38.689   4.5054   31.658   5.9432 7.031574 7.457879 
1 1 1   -3  -16   22 o   22.329   5.0022   25.608   7.0715   19.050   7.0769 6.558475 10.00445 
1 1 1   -3  -16   23 o   13.494   4.3584   12.089   5.6763   14.900   6.6154 -2.810795 8.716866 
1 1 1   -3  -16   24 o   15.330   4.5241   14.942   5.8967   15.718   6.8628 -0.7759886 9.048191 
1 1 1   -3  -15    1 o  135.788   4.1867  135.177   5.2143  136.399   6.5517 -1.222244 8.373357 
1 1 1   -3  -15    2 o  114.654   3.4528  115.676   4.7460  113.632   5.0161 2.043625 6.905509 
1 1 1   -3  -15    3 o   44.786   1.9691   46.382   2.4025   43.190   3.1206 3.192127 3.938265 
1 1 1   -3  -15    4 o  130.235   3.9542  129.628   5.8763  130.843   5.2924 -1.215118 7.908309 
1 1 1   -3  -15    5 o  136.058   4.3130  137.544   5.8923  134.572   6.3000 2.971298 8.626076 
1 1 1   -3  -15    6 o   76.721   2.7302   74.700   3.7560   78.742   3.9634 -4.041924 5.460419 
1 1 1   -3  -15    7 o   39.528   2.1963   38.080   2.9990   40.976   3.2095 -2.896702 4.392568 
1 1 1   -3  -15    8 o   43.404   2.0646   44.691   2.7988   42.117   3.0359 2.574261 4.129215 
1 1 1   -3  -15    9 o   88.616   2.7846   89.903   4.1452   87.329   3.7192 2.573708 5.569115 
1 1 1   -3  -15   10 o   98.403   3.1668   96.509   3.8520  100.296   5.0275 -3.786629 6.333553 
1 1 1   -3  -15   11 o   62.668   2.5642   63.362   3.5767   61.974   3.6752 1.388035 5.128374 
1 1 1   -3  -15   12 o   58.168   2.9394   60.447   3.8971   55.888   4.4014 4.558941 5.878714 
1 1 1   -3  -15   13 o   56.926   2.6204   58.841   3.7729   55.011   3.6375 3.830467 5.240867 
1 1 1   -3  -15   14 f   47.511   2.8561   49.147   3.8301   45.875   4.2380 3.271988 5.712291 
1 1 1   -3  -15   15 o   56.709   2.6877   57.499   3.7092   55.920   3.8907 1.578571 5.375490 
1 1 1   -3  -15   16 o   28.220   3.4647   30.875   4.3617   25.565   5.3843 5.310213 6.929325 
1 1 1   -3  -15   17 o   44.984   3.0021   49.901   3.7869   40.068   4.6594 9.833076 6.004205 
1 1 1   -3  -15   18 o   23.745   4.4594   23.745   4.4594  ?   ?       ?      ? 
1 1 1   -3  -15   19 o   84.642   3.7453   90.516   4.8699   78.767   5.6914 11.74905 7.490535 
1 1 1   -3  -15   20 o   30.454   4.8325   30.454   4.8325  ?   ?       ?      ? 
1 1 1   -3  -15   21 o   22.245   3.7066   29.625   4.0344   14.866   6.2192 14.75864 7.413175 
1 1 1   -3  -15   22 o   20.075   4.4995   24.531   6.1048   15.619   6.6115 8.912089 8.998925 
1 1 1   -3  -15   23 o   21.488   4.9988   25.383   6.9901   17.593   7.1477 7.789827 9.997568 
1 1 1   -3  -15   24 o   26.914   5.0355   26.835   7.0860   26.993   7.1564 -0.1574001 10.07099 
1 1 1   -3  -14    1 o   60.885   2.3356   61.524   3.1838   60.246   3.4179 1.278118 4.671105 
1 1 1   -3  -14    2 o  117.412   3.3966  115.596   4.5570  119.228   5.0380 -3.631294 6.793194 
1 1 1   -3  -14    3 o   28.450   2.5196   25.847   3.7456   31.052   3.3710 -5.205172 5.039145 
1 1 1   -3  -14    4 o  200.188   6.1334  199.261   8.4700  201.115   8.8731 -1.854614 12.26674 
1 1 1   -3  -14    5 o  218.205   7.5822  221.092   10.797  215.318   10.648 5.774979 15.16438 
1 1 1   -3  -14    6 o  158.269   4.4141  160.214   5.9909  156.324   6.4842 3.890015 8.828146 
1 1 1   -3  -14    7 o  139.048   4.4324  141.788   6.5573  136.309   5.9655 5.479523 8.864846 
1 1 1   -3  -14    8 o  142.933   4.5779  148.320   6.7589  137.546   6.1763 10.77470 9.155808 
1 1 1   -3  -14    9 o  131.339   3.8211  134.992   5.2324  127.686   5.5700 7.305710 7.642136 
1 1 1   -3  -14   10 o  135.409   4.6568  140.169   6.6758  130.648   6.4944 9.521194 9.313582 
1 1 1   -3  -14   11 o  113.736   3.4951  113.155   5.5031  114.317   4.3103 -1.162247 6.990157 
1 1 1   -3  -14   12 o   82.985   3.0227   81.369   3.5437   84.601   4.8978 -3.231544 6.045348 
1 1 1   -3  -14   13 o   80.612   3.2425   81.587   4.8117   79.638   4.3476 1.949265 6.484911 
1 1 1   -3  -14   14 o   57.198   2.6839   57.175   3.5516   57.221   4.0249 -0.4521179E-01 5.367776 
1 1 1   -3  -14   15 o   14.760   4.0314   13.694   5.6905   15.826   5.7121 -2.131544 8.062880 
1 1 1   -3  -14   16 o   43.790   2.8045   55.142   3.3049   32.437   4.5319 22.70481 5.608968 
1 1 1   -3  -14   17 o   32.446   3.3111   30.611   4.5075   34.281   4.8514 -3.670246 6.622247 
1 1 1   -3  -14   18 o   12.719   3.8448   13.519   5.6451   11.919   5.2213 1.599763 7.689549 
1 1 1   -3  -14   19 o   55.316   2.6641   54.662   3.1758   55.970   4.2784 -1.308197 5.328269 
1 1 1   -3  -14   20 o   30.901   3.6881   24.722   5.9018   37.079   4.4245 -12.35673 7.376149 
1 1 1   -3  -14   21 o   46.071   2.7744   45.756   3.3074   46.387   4.4553 -0.6307182 5.548774 
1 1 1   -3  -14   22 o   16.497   4.4662   18.446   6.3462   14.548   6.2859 3.897696 8.932351 
1 1 1   -3  -14   23 o   18.966   4.5057   19.426   5.6841   18.507   6.9926 0.9198284 9.011362 
1 1 1   -3  -14   24 o   15.296   4.6884   14.787   6.4448   15.804   6.8110 -1.017348 9.376798 
1 1 1   -3  -14   25 o   28.116   5.2321   30.798   6.6519   25.434   8.0778 5.364168 10.46420 
1 1 1   -3  -13    1 o  271.576   8.5586  277.833   13.164  265.319   10.941 12.51321 17.11724 
1 1 1   -3  -13    2 o  171.294   5.8293  172.022   8.3122  170.565   8.1751 1.457001 11.65868 
1 1 1   -3  -13    3 o  195.889   6.2059  195.490   9.4768  196.287   8.0153 -0.7967987 12.41189 
1 1 1   -3  -13    4 o   78.756   2.5470   78.374   3.4361   79.137   3.7605 -0.7624588 5.093973 
1 1 1   -3  -13    5 o  178.091   6.0997  179.197   8.4502  176.985   8.7988 2.211960 12.19935 
1 1 1   -3  -13    6 o  141.187   4.3470  141.406   6.3659  140.968   5.9213 0.4374084 8.694057 
1 1 1   -3  -13    7 o  137.023   4.1517  136.843   5.0514  137.203   6.5900 -0.3597565 8.303339 
1 1 1   -3  -13    8 o  106.097   3.6419  109.149   4.1667  103.046   5.9744 6.103523 7.283838 
1 1 1   -3  -13    9 o   33.719   1.9773   33.559   2.5143   33.878   3.0524 -0.3182335 3.954622 
1 1 1   -3  -13   10 o   45.206   1.8189   46.134   2.3897   44.278   2.7427 1.855782 3.637727 
1 1 1   -3  -13   11 o  127.367   3.7987  132.491   5.3621  122.243   5.3822 10.24857 7.597379 
1 1 1   -3  -13   12 o  139.527   4.3566  140.070   6.3896  138.984   5.9238 1.085800 8.713125 
1 1 1   -3  -13   13 o   17.039   4.3313   18.987   6.0579   15.092   6.1922 3.894919 8.662598 
1 1 1   -3  -13   14 o   92.358   3.3327   95.838   5.0585   88.879   4.3403 6.959648 6.665322 
1 1 1   -3  -13   15 o   66.178   3.0500   66.767   4.3445   65.590   4.2821 1.177551 6.100088 
1 1 1   -3  -13   16 o   60.464   2.6039   59.703   3.9688   61.224   3.3718 -1.521282 5.207735 
1 1 1   -3  -13   17 o   54.722   2.7625   56.984   3.9600   52.460   3.8527 4.523949 5.524908 
1 1 1   -3  -13   18 o   22.319   3.8088   27.672   4.9344   16.966   5.8033 10.70594 7.617572 
1 1 1   -3  -13   19 o   26.933   3.7379   28.447   5.1707   25.419   5.3993 3.028111 7.475842 
1 1 1   -3  -13   20 o   56.411   3.2953   67.894   4.3202   44.928   4.9771 22.96659 6.590585 
1 1 1   -3  -13   21 o   61.443   3.3883   67.155   4.3973   55.730   5.1563 11.42518 6.776679 
1 1 1   -3  -13   22 o   45.775   3.2525   48.069   4.0929   43.481   5.0560 4.587009 6.504936 
1 1 1   -3  -13   23 o   18.521   4.7848   17.125   6.3986   19.917   7.1158 -2.791540 9.569582 
1 1 1   -3  -13   24 f   15.052   4.4063   16.828   6.4239   13.276   6.0330 3.551528 8.812661 
1 1 1   -3  -13   25 o   28.312   5.2392   33.158   5.4603   23.465   8.9433 9.692675 10.47843 
1 1 1   -3  -13   26 o   19.931   4.8909   18.050   6.1720   21.812   7.5889 -3.761761 9.781846 
1 1 1   -3  -12    1 o   22.547   1.7853   24.615   2.1551   20.479   2.8470 4.135576 3.570654 
1 1 1   -3  -12    2 o  163.937   4.4260  168.614   5.8635  159.259   6.6315 9.354996 8.851924 
1 1 1   -3  -12    3 o  129.583   4.2314  129.980   6.1103  129.187   5.8552 0.7931366 8.462857 
1 1 1   -3  -12    4 o  277.140   9.2438  278.752   13.485  275.527   12.647 3.224609 18.48753 
1 1 1   -3  -12    5 o  115.686   4.1393  123.900   5.2624  107.472   6.3909 16.42793 8.278678 
1 1 1   -3  -12    6 o  123.492   3.9277  127.694   5.5799  119.289   5.5293 8.404694 7.855434 
1 1 1   -3  -12    7 o   72.331   2.4586   72.469   3.6272   72.193   3.3199 0.2762222 4.917181 
1 1 1   -3  -12    8 o  115.621   3.6975  117.712   4.5923  113.530   5.7964 4.182053 7.395090 
1 1 1   -3  -12    9 o  133.547   4.1065  133.167   6.3174  133.927   5.2482 -0.7591553 8.213025 
1 1 1   -3  -12   10 o   19.968   3.4692   21.280   4.5883   18.656   5.2046 2.624037 6.938310 
1 1 1   -3  -12   11 o   50.371   2.0385   53.685   2.4932   47.056   3.2259 6.628326 4.077063 
1 1 1   -3  -12   12 o   77.887   2.7323   84.750   4.1714   71.024   3.5301 13.72565 5.464604 
1 1 1   -3  -12   13 o   84.052   2.4767   83.652   3.3936   84.452   3.6083 -0.8005447 4.953460 
1 1 1   -3  -12   14 o   59.357   2.8724   60.491   3.9977   58.224   4.1257 2.267300 5.744826 
1 1 1   -3  -12   15 o   99.459   3.4333  100.231   5.4492   98.688   4.1781 1.542458 6.866637 
1 1 1   -3  -12   16 o   65.825   2.9290   66.380   4.2158   65.269   4.0673 1.111435 5.857938 
1 1 1   -3  -12   17 o   95.353   3.5304   95.848   5.6771   94.859   4.1982 0.9888763 7.060812 
1 1 1   -3  -12   18 o   78.241   2.7235   78.407   3.2488   78.076   4.3721 0.3303452 5.447022 
1 1 1   -3  -12   19 o   49.346   2.7266   45.364   4.1310   53.328   3.5599 -7.964428 5.453277 
1 1 1   -3  -12   20 o   14.854   4.0808   12.163   5.4026   17.545   6.1176 -5.382110 8.161683 
1 1 1   -3  -12   21 o   14.343   4.2344   13.762   5.8132   14.924   6.1586 -1.161654 8.468897 
1 1 1   -3  -12   22 o   23.221   4.2942   26.933   5.6101   19.508   6.5028 7.424852 8.588346 
1 1 1   -3  -12   23 o   43.935   3.2117   42.254   4.1669   45.616   4.8884 -3.362465 6.423391 
1 1 1   -3  -12   24 o   21.729   3.9292   27.820   4.4477   15.638   6.4785 12.18176 7.858321 
1 1 1   -3  -12   25 o   28.219   4.6015   23.745   6.7722   32.693   6.2316 -8.947371 9.202988 
1 1 1   -3  -12   26 o   20.005   5.0222   20.544   7.0291   19.465   7.1750 1.078318 10.04438 
1 1 1   -3  -12   27 o   17.405   4.8805   19.089   6.9876   15.720   6.8153 3.368537 9.760934 
1 1 1   -3  -11    1 f  446.638   17.135  446.638   17.135  ?   ?       ?      ? 
1 1 1   -3  -11    2 o  281.729   7.7211  279.111   11.207  284.346   10.624 -5.234650 15.44217 
1 1 1   -3  -11    3 o   83.854   2.4363   84.610   3.4739   83.098   3.4167 1.511414 4.872558 
1 1 1   -3  -11    4 o  124.802   3.4101  123.612   5.1735  125.993   4.4441 -2.380318 6.820261 
1 1 1   -3  -11    5 o  202.270   5.6855  203.678   7.9697  200.862   8.1108 2.815659 11.37107 
1 1 1   -3  -11    6 o  234.001   6.6918  235.226   9.4032  232.776   9.5237 2.450226 13.38360 
1 1 1   -3  -11    7 o  244.944   7.8185  241.112   12.031  248.776   9.9880 -7.663620 15.63693 
1 1 1   -3  -11    8 o   96.768   3.0423  100.383   4.4044   93.152   4.1980 7.231697 6.084575 
1 1 1   -3  -11    9 o  114.937   3.4340  113.808   4.8158  116.066   4.8967 -2.257729 6.868024 
1 1 1   -3  -11   10 o  157.671   4.8140  163.160   6.9130  152.182   6.7013 10.97704 9.627914 
1 1 1   -3  -11   11 o  182.322   5.5361  190.337   7.7738  174.308   7.8844 16.02887 11.07226 
1 1 1   -3  -11   12 o   87.591   2.6846   89.232   3.6525   85.949   3.9355 3.282852 5.369237 
1 1 1   -3  -11   13 o   69.216   2.4887   69.009   3.6525   69.422   3.3814 -0.4129944 4.977430 
1 1 1   -3  -11   14 o   56.882   2.7503   56.435   3.8514   57.328   3.9271 -0.8932610 5.500500 
1 1 1   -3  -11   15 o  103.925   2.8927  104.009   3.8866  103.840   4.2854 0.1691895 5.785315 
1 1 1   -3  -11   16 o   63.764   3.1462   78.405   4.5778   49.124   4.3173 29.28075 6.292468 
1 1 1   -3  -11   17 o  106.900   3.1312  106.972   4.1201  106.827   4.7162 0.1453552 6.262389 
1 1 1   -3  -11   18 o   97.663   3.3401   95.579   5.1508   99.747   4.2539 -4.167175 6.680272 
1 1 1   -3  -11   19 o   14.838   4.0629   15.113   5.9821   14.562   5.4994 0.5509214 8.125817 
1 1 1   -3  -11   20 o   70.185   2.6692   69.454   3.3515   70.916   4.1551 -1.462357 5.338329 
1 1 1   -3  -11   21 o   91.295   3.7244   89.623   5.2996   92.967   5.2344 -3.343216 7.448831 
1 1 1   -3  -11   22 o   80.783   3.5503   82.052   4.8156   79.513   5.2182 2.539551 7.100632 
1 1 1   -3  -11   23 o   16.209   4.1415   21.011   6.4176   11.407   5.2366 9.604926 8.282996 
1 1 1   -3  -11   24 o   27.382   4.2556   25.628   6.0954   29.135   5.9404 -3.507431 8.511296 
1 1 1   -3  -11   25 o   18.555   4.6704   16.048   6.3975   21.062   6.8062 -5.013945 9.340869 
1 1 1   -3  -11   26 o   25.407   3.8072   38.024   4.8194   12.790   5.8952 25.23416 7.614469 
1 1 1   -3  -11   27 o   36.727   4.4976   38.992   5.0466   34.463   7.4463 4.528954 8.995274 
1 1 1   -3  -11   28 o   25.680   5.2009   29.310   5.6030   22.050   8.7638 7.260118 10.40183 
1 1 1   -3  -10    1 f  160.764   4.3963  165.616   5.7506  155.912   6.6512 9.703415 8.792554 
1 1 1   -3  -10    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3  -10    3 o  149.138   4.2785  154.647   6.1395  143.628   5.9607 11.01886 8.557067 
1 1 1   -3  -10    4 o   74.320   2.1457   74.225   2.8809   74.415   3.1807 -0.1899567 4.291416 
1 1 1   -3  -10    5 f  200.549   5.3527  191.322   8.0744  209.775   7.0293 -18.45277 10.70545 
1 1 1   -3  -10    6 o  297.749   8.5541  298.530   11.860  296.969   12.330 1.561279 17.10829 
1 1 1   -3  -10    7 o  211.841   8.4767  211.841   8.4767  ?   ?       ?      ? 
1 1 1   -3  -10    8 o   74.008   2.1523   72.395   3.1193   75.621   2.9665 -3.225021 4.304640 
1 1 1   -3  -10    9 o  179.370   5.7901  179.629   8.4064  179.112   7.9646 0.5169220 11.58027 
1 1 1   -3  -10   10 o   79.620   2.8714   83.537   3.6194   75.703   4.4586 7.833939 5.742757 
1 1 1   -3  -10   11 o  166.399   5.2372  169.846   7.8425  162.952   6.9431 6.893753 10.47432 
1 1 1   -3  -10   12 o  141.681   4.5415  142.968   6.3601  140.394   6.4845 2.574112 9.082978 
1 1 1   -3  -10   13 o  144.818   4.8646  146.661   7.0705  142.975   6.6832 3.686340 9.729213 
1 1 1   -3  -10   14 o   82.700   2.9893   84.459   4.7282   80.941   3.6588 3.517578 5.978512 
1 1 1   -3  -10   15 o   37.431   2.3084   37.231   3.0700   37.632   3.4482 -0.4012413 4.616826 
1 1 1   -3  -10   16 o   19.927   3.1252   21.787   4.1075   18.068   4.7113 3.718620 6.250491 
1 1 1   -3  -10   17 o  103.785   3.6526  104.570   5.7665  103.001   4.4849 1.569237 7.305248 
1 1 1   -3  -10   18 o   39.712   2.5869   39.741   3.9808   39.682   3.3047 0.5921936E-01 5.173797 
1 1 1   -3  -10   19 o   42.188   2.8210   41.277   4.2474   43.100   3.7136 -1.823105 5.641968 
1 1 1   -3  -10   20 o   96.804   3.5277   97.211   5.2075   96.398   4.7603 0.8132629 7.055366 
1 1 1   -3  -10   21 o   54.314   2.8205   52.674   4.0167   55.954   3.9606 -3.280220 5.640962 
1 1 1   -3  -10   22 o   43.550   2.7848   46.394   3.5972   40.706   4.2521 5.688473 5.569583 
1 1 1   -3  -10   23 o   29.197   3.6181   41.709   3.6412   16.685   6.2534 25.02394 7.236240 
1 1 1   -3  -10   24 o   33.861   3.1173   31.478   3.9797   36.243   4.7992 -4.764233 6.234600 
1 1 1   -3  -10   25 o   57.213   3.1721   60.253   3.4862   54.173   5.3004 6.079838 6.344144 
1 1 1   -3  -10   26 o   22.487   4.4194   25.928   5.3627   19.046   7.0261 6.881712 8.838778 
1 1 1   -3  -10   27 o   14.526   4.3448   13.164   5.6314   15.888   6.6178 -2.724628 8.689551 
1 1 1   -3  -10   28 o   29.178   5.7789   29.066   8.5444   29.290   7.7831 -0.2231998 11.55787 
1 1 1   -3   -9    1 f  167.999   4.6529  170.426   6.1137  165.571   7.0158 4.854767 9.305855 
1 1 1   -3   -9    2 o  304.277   7.9895  304.277   11.329  304.276   11.268 0.3356934E-03 15.97907 
1 1 1   -3   -9    3 o  213.064   9.5489  213.064   9.5489  ?   ?       ?      ? 
1 1 1   -3   -9    4 o  115.248   3.1179  114.221   4.6807  116.275   4.1202 -2.053986 6.235812 
1 1 1   -3   -9    5 o   48.529   1.6947   49.198   2.5697   47.859   2.2101 1.339268 3.389402 
1 1 1   -3   -9    6 o   94.166   2.5749   93.311   3.6933   95.020   3.5888 -1.708855 5.149715 
1 1 1   -3   -9    7 o   81.169   2.3572   81.428   3.4401   80.910   3.2235 0.5181961 4.714350 
1 1 1   -3   -9    8 o  167.403   4.8420  174.849   6.6726  159.957   7.0183 14.89223 9.684023 
1 1 1   -3   -9    9 o  110.250   3.1540  109.875   4.3591  110.625   4.5594 -0.7494354 6.307976 
1 1 1   -3   -9   10 o   93.822   2.7423  100.824   3.4510   86.820   4.2629 14.00444 5.484665 
1 1 1   -3   -9   11 o   80.862   2.7300   81.335   3.5805   80.390   4.1220 0.9449692 5.459986 
1 1 1   -3   -9   12 o  194.447   6.7582  195.433   9.4209  193.461   9.6921 1.972702 13.51631 
1 1 1   -3   -9   13 o  114.533   4.0643  117.008   5.8659  112.059   5.6272 4.948921 8.128582 
1 1 1   -3   -9   14 o  119.196   3.6950  124.096   4.8217  114.295   5.6003 9.801842 7.389983 
1 1 1   -3   -9   15 o   52.522   2.0385   51.181   2.7508   53.863   3.0091 -2.682205 4.076979 
1 1 1   -3   -9   16 o   22.345   2.7903   18.579   4.0212   26.110   3.8695 -7.531300 5.580594 
1 1 1   -3   -9   17 o  113.961   3.2655  119.710   4.0689  108.212   5.1085 11.49806 6.530914 
1 1 1   -3   -9   18 o   35.239   2.5074   42.347   3.2104   28.130   3.8524 14.21651 5.014760 
1 1 1   -3   -9   19 o   23.450   3.3810   29.512   4.0605   17.387   5.4072 12.12446 6.762045 
1 1 1   -3   -9   20 f   94.206   3.1733   98.992   4.3847   89.420   4.5886 9.572144 6.346662 
1 1 1   -3   -9   21 o   39.744   2.4064   39.766   2.9626   39.722   3.7928 0.4399490E-01 4.812722 
1 1 1   -3   -9   22 o   24.569   3.7944   24.105   5.1227   25.034   5.5990 -0.9283638 7.588859 
1 1 1   -3   -9   23 o   57.549   2.7321   56.995   3.1675   58.103   4.4525 -1.107315 5.464178 
1 1 1   -3   -9   24 o   14.561   4.1246   13.901   5.5876   15.221   6.0687 -1.320086 8.249277 
1 1 1   -3   -9   25 o   26.913   4.1779   29.094   4.5155   24.731   7.0305 4.363039 8.355702 
1 1 1   -3   -9   26 o   18.651   4.4485   20.478   5.8611   16.824   6.6937 3.653831 8.897068 
1 1 1   -3   -9   27 o   18.328   4.5775   18.429   6.0334   18.228   6.8856 0.2011986 9.154969 
1 1 1   -3   -9   28 o   15.557   4.4898   14.268   5.9671   16.847   6.7103 -2.579020 8.979688 
1 1 1   -3   -9   29 o   28.296   5.6841   30.149   8.4441   26.443   7.6114 3.705379 11.36821 
1 1 1   -3   -8    1 o  238.980   6.2468  236.802   8.9875  241.157   8.6783 -4.354889 12.49352 
1 1 1   -3   -8    2 o   92.240   2.4612   89.902   3.4953   94.577   3.4659 -4.674728 4.922328 
1 1 1   -3   -8    3 o  156.932   4.2244  158.169   6.2720  155.695   5.6607 2.474045 8.448744 
1 1 1   -3   -8    4 o  340.231   12.393  ?   ?   340.231   12.393      ?      ? 
1 1 1   -3   -8    5 o  178.621   4.7211  180.443   6.4565  176.800   6.8898 3.643005 9.442249 
1 1 1   -3   -8    6 o  407.839   10.357  405.674   14.846  410.003   14.444 -4.328705 20.71319 
1 1 1   -3   -8    7 o  166.144   6.2276  166.144   6.2276  ?   ?       ?      ? 
1 1 1   -3   -8    8 o  219.903   5.9752  214.026   8.7737  225.781   8.1137 -11.75497 11.95034 
1 1 1   -3   -8    9 o   37.555   1.6362   35.307   2.2891   39.803   2.3385 -4.495617 3.272403 
1 1 1   -3   -8   10 o  339.968   12.566  343.800   18.880  336.136   16.589 7.663605 25.13252 
1 1 1   -3   -8   11 o  248.488   7.0420  241.235   10.055  255.741   9.8620 -14.50543 14.08405 
1 1 1   -3   -8   12 o   68.304   2.3026   70.232   3.4197   66.375   3.0843 3.856941 4.605129 
1 1 1   -3   -8   13 o   52.933   2.0288   55.086   3.0900   50.781   2.6298 4.305847 4.057590 
1 1 1   -3   -8   14 o  184.732   6.3469  197.914   8.1275  171.550   9.7506 26.36374 12.69374 
1 1 1   -3   -8   15 f   94.363   3.1258   91.393   4.0804   97.333   4.7364 -5.939156 6.251656 
1 1 1   -3   -8   16 f   80.377   2.5944   79.682   3.6813   81.073   3.6566 -1.391624 5.188770 
1 1 1   -3   -8   17 o   63.009   2.4943   63.311   3.6975   62.706   3.3489 0.6051865 4.988642 
1 1 1   -3   -8   18 o   85.624   2.4840   84.364   3.4013   86.884   3.6211 -2.519661 4.968017 
1 1 1   -3   -8   19 o   65.036   2.3895   65.926   3.5011   64.145   3.2527 1.780701 4.778912 
1 1 1   -3   -8   20 o   43.311   2.0592   40.853   2.7106   45.770   3.1005 -4.916859 4.118323 
1 1 1   -3   -8   21 o   25.596   3.4322   22.876   5.2590   28.316   4.4116 -5.440002 6.864357 
1 1 1   -3   -8   22 o   41.432   2.5882   41.565   3.4712   41.299   3.8400 0.2653732 5.176343 
1 1 1   -3   -8   23 o   89.603   3.2990   90.384   4.1703   88.821   5.1129 1.562805 6.597981 
1 1 1   -3   -8   24 o   27.461   3.6216   22.720   5.4059   32.202   4.8208 -9.482122 7.243210 
1 1 1   -3   -8   25 o   57.786   2.8705   58.983   3.2641   56.589   4.7229 2.393520 5.741036 
1 1 1   -3   -8   26 o   34.174   3.5097   36.096   3.9399   32.252   5.8095 3.843731 7.019482 
1 1 1   -3   -8   27 o   13.972   4.1715   12.805   5.5350   15.139   6.2425 -2.334865 8.342965 
1 1 1   -3   -8   28 f   14.174   4.2898   12.275   5.4718   16.072   6.6082 -3.797512 8.579556 
1 1 1   -3   -8   29 o   24.364   4.3880   20.837   6.4414   27.892   5.9604 -7.055145 8.775983 
1 1 1   -3   -8   30 o   17.629   4.7654   19.685   6.6990   15.572   6.7793 4.113203 9.530773 
1 1 1   -3   -7    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -7    2 o  193.187   5.3907  195.187   7.1500  191.186   8.0695 4.000168 10.78139 
1 1 1   -3   -7    3 o  239.987   7.0029  238.688   9.9970  241.286   9.8094 -2.597397 14.00586 
1 1 1   -3   -7    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -7    5 o  334.589   8.6799  331.981   12.226  337.198   12.325 -5.216309 17.35984 
1 1 1   -3   -7    6 o   82.141   2.4809   83.713   3.4279   80.568   3.5874 3.144485 4.961823 
1 1 1   -3   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -7    8 f  242.153   10.043  ?   ?   242.153   10.043      ?      ? 
1 1 1   -3   -7    9 o   36.931   1.6700   36.975   2.1910   36.886   2.5210 0.8914185E-01 3.339990 
1 1 1   -3   -7   10 o   45.653   1.6954   45.529   2.2876   45.777   2.5029 -0.2473984 3.390812 
1 1 1   -3   -7   11 o   49.414   1.7227   49.774   2.3402   49.053   2.5286 0.7206421 3.445300 
1 1 1   -3   -7   12 o  115.329   3.6056  117.530   4.4634  113.128   5.6638 4.401451 7.211205 
1 1 1   -3   -7   13 o   56.797   2.0182   53.823   2.4337   59.770   3.2202 -5.946545 4.036374 
1 1 1   -3   -7   14 o   70.559   2.8256   87.519   3.6566   53.599   4.3086 33.91985 5.651123 
1 1 1   -3   -7   15 o   99.912   3.2612   98.518   4.6836  101.306   4.5393 -2.788033 6.522363 
1 1 1   -3   -7   16 o   51.408   2.1693   50.656   3.1667   52.160   2.9658 -1.503948 4.338701 
1 1 1   -3   -7   17 o   88.519   2.8018   86.553   3.6170   90.486   4.2800 -3.933006 5.603664 
1 1 1   -3   -7   18 o  117.590   3.6287  117.525   5.5749  117.654   4.6465 -0.1281509 7.257376 
1 1 1   -3   -7   19 o  147.418   3.8616  141.326   5.5298  153.509   5.3916 -12.18280 7.723226 
1 1 1   -3   -7   20 o   88.545   3.0816   88.199   4.7078   88.892   3.9775 -0.6927872 6.163107 
1 1 1   -3   -7   21 o   59.929   2.5392   59.170   3.6288   60.687   3.5528 -1.517639 5.078430 
1 1 1   -3   -7   22 o   62.064   2.5249   61.740   3.3334   62.387   3.7932 -0.6465149 5.049720 
1 1 1   -3   -7   23 o   33.185   3.0589   39.351   3.5068   27.020   5.0131 12.33101 6.117901 
1 1 1   -3   -7   24 o   89.574   3.4969   89.189   4.0460   89.958   5.7047 -0.7687836 6.993854 
1 1 1   -3   -7   25 o   73.833   3.2169   75.946   3.6830   71.720   5.2754 4.226089 6.433851 
1 1 1   -3   -7   26 o   53.799   2.9545   50.866   3.7044   56.731   4.6035 -5.865475 5.908909 
1 1 1   -3   -7   27 o   23.577   4.4703   26.498   5.4824   20.656   7.0623 5.842609 8.940519 
1 1 1   -3   -7   28 o   16.704   4.3732   19.221   6.3039   14.186   6.0629 5.035339 8.746309 
1 1 1   -3   -7   29 o   21.026   4.7733   19.717   6.5669   22.335   6.9292 -2.617811 9.546638 
1 1 1   -3   -7   30 o   17.236   4.9716   17.707   7.3273   16.766   6.7215 0.9412193 9.943196 
1 1 1   -3   -6    1 o   28.457   1.0168   26.824   1.4614   30.091   1.4143 -3.267616 2.033664 
1 1 1   -3   -6    2 o   61.140   1.7281   62.187   2.5668   60.092   2.3146 2.095013 3.456249 
1 1 1   -3   -6    3 o  105.194   2.7869  102.428   4.0923  107.961   3.7841 -5.532501 5.573724 
1 1 1   -3   -6    4 o  264.010   6.9068  264.339   9.9042  263.682   9.6293 0.6566467 13.81363 
1 1 1   -3   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -6    7 o  226.659   6.1881  225.659   9.0527  227.660   8.4391 -2.000595 12.37618 
1 1 1   -3   -6    8 o  140.622   3.8667  144.678   5.4026  136.567   5.5333 8.111771 7.733402 
1 1 1   -3   -6    9 o  240.370   8.2609  240.370   8.2609  ?   ?       ?      ? 
1 1 1   -3   -6   10 o  110.549   3.2671  113.287   4.4613  107.812   4.7740 5.475044 6.534122 
1 1 1   -3   -6   11 o   57.936   1.8637   59.823   2.4248   56.048   2.8308 3.774574 3.727308 
1 1 1   -3   -6   12 o  121.418   3.7303  129.333   4.5115  113.502   5.9420 15.83119 7.460578 
1 1 1   -3   -6   13 o  111.567   3.2875  110.553   4.4388  112.581   4.8504 -2.027832 6.574903 
1 1 1   -3   -6   14 o  109.981   3.7786  121.373   4.5732   98.588   6.0165 22.78503 7.557256 
1 1 1   -3   -6   15 o   65.840   2.3527   65.003   3.1345   66.676   3.5093 -1.672333 4.705321 
1 1 1   -3   -6   16 o   49.222   2.1424   49.655   3.1133   48.788   2.9440 0.8670082 4.284833 
1 1 1   -3   -6   17 o  164.097   4.4777  167.194   6.3046  161.000   6.3603 6.193466 8.955493 
1 1 1   -3   -6   18 o   88.207   3.1071   94.857   4.5922   81.556   4.1866 13.30110 6.214220 
1 1 1   -3   -6   19 o  118.635   3.5489  117.606   5.1424  119.664   4.8925 -2.057983 7.097878 
1 1 1   -3   -6   20 o   77.322   2.6856   76.798   3.2411   77.847   4.2831 -1.049011 5.371201 
1 1 1   -3   -6   21 o  107.699   3.2208  105.981   4.2104  109.416   4.8752 -3.435844 6.441657 
1 1 1   -3   -6   22 o  146.143   4.1943  144.002   5.8252  148.284   6.0361 -4.282135 8.388514 
1 1 1   -3   -6   23 o   15.265   3.7144   12.785   4.8062   17.745   5.6645 -4.960346 7.428792 
1 1 1   -3   -6   24 o   26.102   3.3532   21.976   4.7073   30.227   4.7768 -8.250582 6.706490 
1 1 1   -3   -6   25 o   24.217   3.9390   25.290   5.3801   23.143   5.7548 2.147034 7.878004 
1 1 1   -3   -6   26 o   91.790   3.9890   91.805   4.8492   91.776   6.3352 0.2958679E-01 7.978073 
1 1 1   -3   -6   27 o   40.110   3.2959   44.760   3.8680   35.459   5.3377 9.301117 6.591846 
1 1 1   -3   -6   28 o   14.281   4.1063   15.840   6.0083   12.722   5.5990 3.118292 8.212665 
1 1 1   -3   -6   29 o   12.717   3.9504   10.006   4.8333   15.428   6.2501 -5.422388 7.900877 
1 1 1   -3   -6   30 o   17.558   4.6500   18.903   6.5977   16.213   6.5543 2.690331 9.299930 
1 1 1   -3   -6   31 o   17.154   4.3530   22.415   6.6594   11.893   5.6078 10.52169 8.706005 
1 1 1   -3   -5    1 o  202.838   6.0700  ?   ?   202.838   6.0700      ?      ? 
1 1 1   -3   -5    2 o  222.710   5.8567  221.850   8.1115  223.571   8.4503 -1.720551 11.71338 
1 1 1   -3   -5    3 o  239.180   6.8349  239.129   9.8153  239.231   9.5142 -0.1016846 13.66971 
1 1 1   -3   -5    4 o  164.692   4.4178  165.261   6.1614  164.123   6.3328 1.138474 8.835582 
1 1 1   -3   -5    5 o  234.824   6.2817  235.794   9.5151  233.855   8.2037 1.938889 12.56331 
1 1 1   -3   -5    6 o  199.805   7.5885  199.805   7.5885  ?   ?       ?      ? 
1 1 1   -3   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -5    8 o  340.722   11.989  340.722   11.989  ?   ?       ?      ? 
1 1 1   -3   -5    9 o  167.160   6.3443  167.160   6.3443  ?   ?       ?      ? 
1 1 1   -3   -5   10 o  375.147   14.258  375.147   14.258  ?   ?       ?      ? 
1 1 1   -3   -5   11 o  291.806   12.544  291.806   12.544  ?   ?       ?      ? 
1 1 1   -3   -5   12 o   79.229   3.1503   86.022   3.0887   72.436   5.4916 13.58572 6.300655 
1 1 1   -3   -5   13 o  119.859   3.9152  132.706   4.9191  107.012   6.0925 25.69442 7.830475 
1 1 1   -3   -5   14 o   35.880   1.7904   37.109   2.4474   34.652   2.6138 2.457397 3.580727 
1 1 1   -3   -5   15 o  196.260   6.7139  200.136   9.8583  192.383   9.1171 7.753174 13.42787 
1 1 1   -3   -5   16 o   21.730   2.3586   17.574   3.6779   25.885   2.9538 -8.311203 4.717166 
1 1 1   -3   -5   17 o  112.025   3.1971  112.910   4.2375  111.141   4.7884 1.768867 6.394136 
1 1 1   -3   -5   18 o  116.990   4.1228  119.793   5.8535  114.188   5.8076 5.604729 8.245664 
1 1 1   -3   -5   19 o  149.879   4.7462  162.771   7.0861  136.987   6.3161 25.78355 9.492380 
1 1 1   -3   -5   20 o   89.060   2.8126   89.168   4.1142   88.953   3.8363 0.2149200 5.625251 
1 1 1   -3   -5   21 o  114.307   3.7366  119.041   5.2999  109.572   5.2688 9.469009 7.473188 
1 1 1   -3   -5   22 o  109.939   3.4610  106.902   5.3794  112.976   4.3562 -6.074013 6.922007 
1 1 1   -3   -5   23 o  106.175   3.5915  104.447   5.4603  107.904   4.6669 -3.457329 7.182933 
1 1 1   -3   -5   24 o   48.417   2.4316   46.827   3.2233   50.007   3.6417 -3.180458 4.863284 
1 1 1   -3   -5   25 o   40.195   2.4349   40.723   3.4973   39.668   3.3887 1.054314 4.869718 
1 1 1   -3   -5   26 o   17.194   4.2372   19.880   6.1300   14.508   5.8514 5.372033 8.474438 
1 1 1   -3   -5   27 o   49.158   3.0370   46.285   4.0485   52.032   4.5279 -5.747196 6.073906 
1 1 1   -3   -5   28 o   17.309   4.4629   15.364   5.8441   19.255   6.7467 -3.890265 8.925898 
1 1 1   -3   -5   29 o   14.068   4.1679   11.602   5.3466   16.535   6.3953 -4.933025 8.335855 
1 1 1   -3   -5   30 f   32.917   4.2931   34.637   5.5782   31.196   6.5273 3.441433 8.586144 
1 1 1   -3   -5   31 o   20.720   4.9884   21.128   6.6481   20.311   7.4391 0.8170338 9.976851 
1 1 1   -3   -4    1 o  129.061   3.5459  128.770   5.1723  129.352   4.8519 -0.5823059 7.091798 
1 1 1   -3   -4    2 o  169.875   4.7319  167.912   6.7681  171.839   6.6149 -3.926849 9.463845 
1 1 1   -3   -4    3 o  152.015   4.4721  152.576   6.2563  151.454   6.3919 1.122803 8.944128 
1 1 1   -3   -4    4 o  158.001   4.2754  158.569   6.0892  157.432   6.0033 1.137161 8.550868 
1 1 1   -3   -4    5 o  136.257   3.9554  137.112   5.4924  135.401   5.6933 1.711166 7.910769 
1 1 1   -3   -4    6 o  219.504   9.2746  ?   ?   219.504   9.2746      ?      ? 
1 1 1   -3   -4    7 o  125.583   3.3374  131.525   4.5210  119.642   4.9107 11.88290 6.674880 
1 1 1   -3   -4    8 o  333.996   13.507  333.996   13.507  ?   ?       ?      ? 
1 1 1   -3   -4    9 o  145.081   6.5621  ?   ?   145.081   6.5621      ?      ? 
1 1 1   -3   -4   10 o  341.554   12.640  ?   ?   341.554   12.640      ?      ? 
1 1 1   -3   -4   11 o  131.804   4.0424  139.272   5.1122  124.336   6.2632 14.93601 8.084710 
1 1 1   -3   -4   12 o   63.986   2.2719   70.028   2.6323   57.943   3.7036 12.08500 4.543735 
1 1 1   -3   -4   13 o  151.633   4.6037  157.517   6.2635  145.748   6.7487 11.76959 9.207399 
1 1 1   -3   -4   14 o   86.230   2.8553   92.430   3.6911   80.030   4.3573 12.40048 5.710536 
1 1 1   -3   -4   15 o  152.289   5.1082  164.336   6.8410  140.242   7.5879 24.09380 10.21643 
1 1 1   -3   -4   16 o   45.528   2.0065   45.648   2.8705   45.407   2.8043 0.2415237 4.012999 
1 1 1   -3   -4   17 o   85.244   2.6061   79.633   3.7373   90.855   3.6332 -11.22263 5.212262 
1 1 1   -3   -4   18 o   19.279   2.9726   18.307   4.1966   20.252   4.2112 -1.944782 5.945230 
1 1 1   -3   -4   19 o   35.716   2.1117   33.582   2.8528   37.849   3.1143 -4.267559 4.223395 
1 1 1   -3   -4   20 o  159.074   4.6807  147.799   6.7951  170.350   6.4391 -22.55081 9.361419 
1 1 1   -3   -4   21 o   73.903   4.0310   73.903   4.0310  ?   ?       ?      ? 
1 1 1   -3   -4   22 o   51.286   2.1227   51.248   3.0392   51.324   2.9642 -0.7595825E-01 4.245351 
1 1 1   -3   -4   23 o   64.168   2.4594   65.544   3.0314   62.792   3.8736 2.751511 4.918763 
1 1 1   -3   -4   24 o   25.562   3.1997   19.267   5.2447   31.856   3.6668 -12.58945 6.399422 
1 1 1   -3   -4   25 o   16.961   4.1712   18.222   6.0668   15.700   5.7261 2.522016 8.342328 
1 1 1   -3   -4   26 o   28.399   3.3007   32.893   3.5867   23.904   5.5421 8.989437 6.601435 
1 1 1   -3   -4   27 o   37.744   2.7598   40.051   3.9466   35.437   3.8587 4.614033 5.519535 
1 1 1   -3   -4   28 o   44.522   2.6779   44.549   4.1104   44.496   3.4335 0.5263901E-01 5.355803 
1 1 1   -3   -4   29 o   22.788   4.3135   23.469   6.2785   22.108   5.9165 1.361355 8.626993 
1 1 1   -3   -4   30 o   27.503   3.7891   22.478   6.1734   32.528   4.3953 -10.05053 7.578238 
1 1 1   -3   -4   31 o   20.049   4.5768   21.416   6.7233   18.682   6.2119 2.734608 9.153675 
1 1 1   -3   -4   32 o   52.239   4.8259   56.003   5.4537   48.475   7.9634 7.527557 9.651872 
1 1 1   -3   -3    1 o   51.412   0.9756   51.352   1.4363   51.472   1.3206 -0.1201057 1.951186 
1 1 1   -3   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -3    4 o   27.264   1.1578   27.264   1.1578  ?   ?       ?      ? 
1 1 1   -3   -3    5 o   70.599   2.2038   76.601   2.9962   64.596   3.2325 12.00452 4.407511 
1 1 1   -3   -3    6 o  212.490   7.8675  212.490   7.8675  ?   ?       ?      ? 
1 1 1   -3   -3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -3    8 o   94.364   3.1935   97.326   3.8705   91.401   5.0807 5.924789 6.387040 
1 1 1   -3   -3    9 o   85.750   2.8593   90.505   3.2520   80.996   4.7039 9.509285 5.718620 
1 1 1   -3   -3   10 o   87.946   2.9394   83.945   3.9104   91.946   4.3897 -8.001289 5.878834 
1 1 1   -3   -3   11 f  106.232   4.1790  103.133   4.7285  109.331   6.8918 -6.198479 8.357946 
1 1 1   -3   -3   12 o  126.150   5.0415  126.150   5.0415  ?   ?       ?      ? 
1 1 1   -3   -3   13 f   46.821   1.9664   40.780   2.7600   52.862   2.8016 -12.08232 3.932721 
1 1 1   -3   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -3   15 o   80.866   2.5137   81.564   3.3808   80.168   3.7209 1.396469 5.027413 
1 1 1   -3   -3   16 o  185.637   5.8907  192.668   7.4725  178.607   9.1085 14.06145 11.78150 
1 1 1   -3   -3   17 o  207.848   8.1856  207.848   8.1856  ?   ?       ?      ? 
1 1 1   -3   -3   18 o  241.952   12.488  241.952   12.488  ?   ?       ?      ? 
1 1 1   -3   -3   19 o  247.721   8.7935  247.721   8.7935  ?   ?       ?      ? 
1 1 1   -3   -3   20 o   35.596   2.0311   35.468   2.7966   35.724   2.9463 -0.2565079 4.062204 
1 1 1   -3   -3   21 o   14.743   3.6432   12.586   5.4827   16.899   4.7991 -4.313057 7.286415 
1 1 1   -3   -3   22 o   66.294   2.2030   65.709   3.0834   66.878   3.1474 -1.169731 4.406040 
1 1 1   -3   -3   23 o   69.465   2.3919   61.981   3.3863   76.949   3.3790 -14.96767 4.783824 
1 1 1   -3   -3   24 o   68.259   2.5139   69.691   3.3704   66.826   3.7307 2.864967 5.027734 
1 1 1   -3   -3   25 o   30.375   3.2933   23.618   5.2624   37.132   3.9613 -13.51409 6.586690 
1 1 1   -3   -3   26 o   31.857   2.9774   30.441   3.9648   33.273   4.4430 -2.832453 5.954854 
1 1 1   -3   -3   27 o   35.163   3.3298   25.654   5.3182   44.671   4.0086 -19.01680 6.659685 
1 1 1   -3   -3   28 o   51.170   3.0376   52.092   3.8427   50.248   4.7056 1.844067 6.075233 
1 1 1   -3   -3   29 o   28.878   3.8796   16.852   6.2301   40.903   4.6252 -24.05082 7.759273 
1 1 1   -3   -3   30 o   33.511   4.0134   35.773   4.7029   31.248   6.5048 4.525496 8.026784 
1 1 1   -3   -3   31 o   17.275   4.6287   20.093   6.8043   14.458   6.2771 5.635244 9.257448 
1 1 1   -3   -3   32 o   14.174   4.3427   12.725   5.6909   15.623   6.5612 -2.898035 8.685387 
1 1 1   -3   -2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -2    3 o   75.278   2.6395   75.278   2.6395  ?   ?       ?      ? 
1 1 1   -3   -2    4 o   63.501   1.8626   68.005   2.3420   58.997   2.8969 9.007561 3.725166 
1 1 1   -3   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -2    9 o  210.023   8.0828  210.023   8.0828  ?   ?       ?      ? 
1 1 1   -3   -2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -2   11 o  239.342   10.575  239.342   10.575  ?   ?       ?      ? 
1 1 1   -3   -2   12 o  102.166   4.5669  102.166   4.5669  ?   ?       ?      ? 
1 1 1   -3   -2   13 o  120.574   3.9110  125.687   4.7440  115.460   6.2191 10.22694 7.821938 
1 1 1   -3   -2   14 o  204.268   8.1777  204.268   8.1777  ?   ?       ?      ? 
1 1 1   -3   -2   15 o   64.128   2.2642   61.215   3.2009   67.042   3.2033 -5.826420 4.528419 
1 1 1   -3   -2   16 o   33.060   1.8173   36.041   2.2814   30.079   2.8295 5.961338 3.634642 
1 1 1   -3   -2   17 o   23.365   2.2446   22.826   3.2163   23.905   3.1319 -1.078573 4.489264 
1 1 1   -3   -2   18 o   60.654   2.4655   70.257   3.6626   51.051   3.3017 19.20529 4.931100 
1 1 1   -3   -2   19 o  140.356   4.0198  135.222   5.6865  145.491   5.6833 -10.26915 8.039607 
1 1 1   -3   -2   20 o   84.941   2.8510   84.225   4.4230   85.658   3.5985 -1.432938 5.701910 
1 1 1   -3   -2   21 o  127.921   3.5761  120.673   5.1931  135.170   4.9178 -14.49717 7.152122 
1 1 1   -3   -2   22 o  122.344   3.4540  126.488   4.3359  118.199   5.3776 8.289055 6.907917 
1 1 1   -3   -2   23 o   64.795   3.0606   36.316   5.4462   93.274   2.7941 -56.95782 6.121161 
1 1 1   -3   -2   24 o   77.937   2.6004   82.230   3.4623   73.644   3.8807 8.585892 5.200735 
1 1 1   -3   -2   25 o  100.157   3.8249  101.716   5.5670   98.597   5.2466 3.119064 7.649718 
1 1 1   -3   -2   26 o   30.063   3.1743   25.014   4.6063   35.112   4.3688 -10.09790 6.348617 
1 1 1   -3   -2   27 o   29.535   3.2528   30.731   3.8822   28.339   5.2202 2.392267 6.505532 
1 1 1   -3   -2   28 o   36.075   3.3804   37.596   4.4514   34.553   5.0887 3.043766 6.760896 
1 1 1   -3   -2   29 o   63.378   3.5026   49.555   4.8472   77.202   5.0573 -27.64648 7.005118 
1 1 1   -3   -2   30 o   38.876   3.4983   40.155   4.7270   37.596   5.1584 2.558899 6.996671 
1 1 1   -3   -2   31 o   18.548   4.7297   20.393   6.8897   16.702   6.4817 3.690214 9.459407 
1 1 1   -3   -2   32 o   15.359   4.3796   12.428   5.6566   18.289   6.6879 -5.860823 8.759253 
1 1 1   -3   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   -1    9 o   61.041   2.2826   51.347   3.3133   70.734   3.1406 -19.38769 4.565237 
1 1 1   -3   -1   10 f   44.593   2.2166   32.249   2.7528   56.936   3.4749 -24.68658 4.433179 
1 1 1   -3   -1   11 o  100.475   4.7688  100.475   4.7688  ?   ?       ?      ? 
1 1 1   -3   -1   12 o  151.251   6.5181  151.251   6.5181  ?   ?       ?      ? 
1 1 1   -3   -1   13 o  114.611   3.9848  114.092   5.2796  115.130   5.9700 -1.037598 7.969661 
1 1 1   -3   -1   14 o  111.879   3.6672  112.215   4.8554  111.543   5.4972 0.6713638 7.334461 
1 1 1   -3   -1   15 o  171.714   5.0728  175.910   7.0425  167.519   7.3031 8.391602 10.14552 
1 1 1   -3   -1   16 o  205.487   7.1648  220.477   10.796  190.498   9.4228 29.97874 14.32958 
1 1 1   -3   -1   17 o   75.291   2.6392   79.461   3.3017   71.120   4.1184 8.340500 5.278447 
1 1 1   -3   -1   18 o   80.489   3.7456   43.276   6.1880  117.702   4.2220 -74.42587 7.491144 
1 1 1   -3   -1   19 o   89.106   2.9038   80.755   3.8293   97.456   4.3663 -16.70153 5.807593 
1 1 1   -3   -1   20 o   89.928   2.9097   90.637   4.0874   89.219   4.1424 1.417908 5.819487 
1 1 1   -3   -1   21 o   55.032   2.0290   55.204   2.7364   54.861   2.9967 0.3427429 4.058052 
1 1 1   -3   -1   22 o  177.618   6.0850  187.249   9.6541  167.987   7.4100 19.26277 12.16998 
1 1 1   -3   -1   23 f   85.357   3.8782   45.566   6.7552  125.149   3.8119 -79.58287 7.756461 
1 1 1   -3   -1   24 o   77.136   2.6258   69.808   3.6493   84.464   3.7764 -14.65578 5.251535 
1 1 1   -3   -1   25 o   67.806   2.6418   74.473   3.4368   61.140   4.0132 13.33340 5.283655 
1 1 1   -3   -1   26 o   11.957   3.4989   12.794   5.0559   11.121   4.8380 1.673086 6.997726 
1 1 1   -3   -1   27 o   47.182   2.8546   46.292   4.1173   48.072   3.9550 -1.780151 5.709198 
1 1 1   -3   -1   28 o   33.453   3.6190   20.310   6.0456   46.596   3.9797 -26.28589 7.237960 
1 1 1   -3   -1   29 o   50.473   2.9703   48.921   3.8275   52.026   4.5433 -3.104965 5.940630 
1 1 1   -3   -1   30 o   17.756   4.4125   17.389   5.9980   18.123   6.4734 -0.7337894 8.825030 
1 1 1   -3   -1   31 o   40.176   3.2283   40.496   3.9272   39.856   5.1248 0.6401176 6.456515 
1 1 1   -3   -1   32 o   17.549   4.7970   16.039   6.6370   19.059   6.9279 -3.020489 9.594045 
1 1 1   -3   -1   33 o   18.776   4.7362   15.406   6.5770   22.146   6.8168 -6.740360 9.472387 
1 1 1   -3    0    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    6 o   32.461   2.0460   32.461   2.0460  ?   ?       ?      ? 
1 1 1   -3    0    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0    8 o  126.872   5.8607  ?   ?   126.872   5.8607      ?      ? 
1 1 1   -3    0    9 o  118.656   5.1348  118.656   5.1348  ?   ?       ?      ? 
1 1 1   -3    0   10 o  154.199   6.3394  154.199   6.3394  ?   ?       ?      ? 
1 1 1   -3    0   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   12 o  292.098   11.736  ?   ?   292.098   11.736      ?      ? 
1 1 1   -3    0   13 o   23.714   3.3007   23.714   3.3007  ?   ?       ?      ? 
1 1 1   -3    0   14 o  191.378   8.0937  191.378   8.0937  ?   ?       ?      ? 
1 1 1   -3    0   15 o   35.587   3.2500   35.587   3.2500  ?   ?       ?      ? 
1 1 1   -3    0   16 o  159.866   5.4552  165.520   6.4907  154.213   8.7698 11.30684 10.91047 
1 1 1   -3    0   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    0   18 o   39.047   2.1487   40.850   2.7117   37.245   3.3339 3.605507 4.297454 
1 1 1   -3    0   19 o   53.371   2.3637   51.487   2.9813   55.256   3.6689 -3.769600 4.727435 
1 1 1   -3    0   20 o   55.301   2.3322   42.999   3.6180   67.603   2.9440 -24.60360 4.664447 
1 1 1   -3    0   21 o   97.121   3.4984   63.804   5.8445  130.437   3.8468 -66.63228 6.996850 
1 1 1   -3    0   22 o   70.475   2.9605   44.368   5.2635   96.583   2.7117 -52.21530 5.921015 
1 1 1   -3    0   23 o   22.260   3.0305   14.348   5.0679   30.172   3.3246 -15.82412 6.061077 
1 1 1   -3    0   24 o   67.873   2.5413   50.385   4.0012   85.362   3.1341 -34.97740 5.082522 
1 1 1   -3    0   25 o   38.317   2.6028   32.648   3.8287   43.987   3.5270 -11.33881 5.205685 
1 1 1   -3    0   26 o   34.554   2.8070   32.062   3.9592   37.047   3.9801 -4.985172 5.613919 
1 1 1   -3    0   27 o   32.920   2.8462   34.252   3.7940   31.587   4.2437 2.665033 5.692401 
1 1 1   -3    0   28 o   24.064   3.2926   22.503   5.5949   25.626   3.4731 -3.122580 6.585245 
1 1 1   -3    0   29 o   40.598   2.9541   38.278   4.2242   42.918   4.1309 -4.639896 5.908283 
1 1 1   -3    0   30 o   35.732   3.4389   34.423   4.5618   37.040   5.1472 -2.616974 6.877778 
1 1 1   -3    0   31 o   40.467   3.5135   43.094   4.7040   37.840   5.2203 5.253593 7.027017 
1 1 1   -3    0   32 o   15.357   4.4431   13.360   6.0762   17.353   6.4841 -3.993195 8.886121 
1 1 1   -3    0   33 o   14.414   4.1587   13.180   5.7724   15.647   5.9883 -2.466838 8.317446 
1 1 1   -3    1    1 o   95.413   3.9587  ?   ?    95.413   3.9587      ?      ? 
1 1 1   -3    1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1    5 o  214.864   9.2509  214.864   9.2509  ?   ?       ?      ? 
1 1 1   -3    1    6 o  127.633   5.0959  127.633   5.0959  ?   ?       ?      ? 
1 1 1   -3    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1    9 o  101.236   4.1274  101.236   4.1274  ?   ?       ?      ? 
1 1 1   -3    1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    1   14 o  329.035   14.629  ?   ?   329.035   14.629      ?      ? 
1 1 1   -3    1   15 o   90.838   3.1351   96.101   4.0102   85.574   4.8201 10.52628 6.270164 
1 1 1   -3    1   16 o  276.178   12.246  276.178   12.246  ?   ?       ?      ? 
1 1 1   -3    1   17 o   22.221   2.3491   19.207   3.6815   25.235   2.9186 -6.028122 4.698100 
1 1 1   -3    1   18 o  187.257   7.7678  187.257   7.7678  ?   ?       ?      ? 
1 1 1   -3    1   19 o   96.092   3.0454   93.339   3.8508   98.845   4.7190 -5.505936 6.090786 
1 1 1   -3    1   20 o   11.422   4.4965   11.422   4.4965  ?   ?       ?      ? 
1 1 1   -3    1   21 o   77.221   2.8624   78.180   4.4166   76.262   3.6425 1.918495 5.724899 
1 1 1   -3    1   22 f   83.618   2.5762   81.888   3.6591   85.347   3.6274 -3.458321 5.152399 
1 1 1   -3    1   23 o   39.336   2.2162   47.467   2.7160   31.206   3.5028 16.26110 4.432452 
1 1 1   -3    1   24 o   91.499   3.8429   56.721   6.3405  126.277   4.3439 -69.55562 7.685800 
1 1 1   -3    1   25 o   27.111   2.7524   9.7950   4.4293   44.428   3.2686 -34.63288 5.504720 
1 1 1   -3    1   26 o   23.327   3.2021   12.447   5.1412   34.207   3.8187 -21.76060 6.404282 
1 1 1   -3    1   27 o   14.079   4.0361   14.436   6.0225   13.722   5.3749 0.7136374 8.072187 
1 1 1   -3    1   28 o   26.555   4.0570   30.150   5.5254   22.961   5.9419 7.189123 8.113990 
1 1 1   -3    1   29 o   54.448   3.1139   57.513   3.9615   51.384   4.8054 6.128731 6.227741 
1 1 1   -3    1   30 o   29.507   4.3535   29.674   6.1848   29.341   6.1287 0.3327579 8.707063 
1 1 1   -3    1   31 o   35.438   3.8152   41.240   4.7013   29.636   6.0100 11.60420 7.630348 
1 1 1   -3    1   32 o   18.040   4.7332   20.626   7.1752   15.454   6.1749 5.171608 9.466360 
1 1 1   -3    1   33 o   31.096   4.7931   35.618   5.7816   26.574   7.6463 9.043634 9.586115 
1 1 1   -3    2    1 o   77.090   2.0992   79.067   2.9723   75.113   2.9650 3.953880 4.198325 
1 1 1   -3    2    2 o  180.324   5.3922  182.434   7.6069  178.214   7.6446 4.219498 10.78447 
1 1 1   -3    2    3 o  113.054   2.8115  110.164   3.0865  115.945   4.7001 -5.780815 5.622977 
1 1 1   -3    2    4 o  221.638   6.3408  217.613   9.3198  225.663   8.6004 -8.050369 12.68166 
1 1 1   -3    2    5 o  137.602   3.9482  137.904   5.7937  137.300   5.3652 0.6037292 7.896311 
1 1 1   -3    2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2    9 o  154.755   6.2522  154.755   6.2522  ?   ?       ?      ? 
1 1 1   -3    2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   12 o   95.732   4.8756  ?   ?    95.732   4.8756      ?      ? 
1 1 1   -3    2   13 o   78.127   5.3464  ?   ?    78.127   5.3464      ?      ? 
1 1 1   -3    2   14 o  142.072   4.6037  141.934   6.4933  142.211   6.5278 -0.2772675 9.207395 
1 1 1   -3    2   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    2   16 o   43.360   4.1723   43.360   4.1723  ?   ?       ?      ? 
1 1 1   -3    2   17 o   61.300   4.2294   17.250   7.1145  105.351   4.5755 -88.10128 8.458840 
1 1 1   -3    2   18 f  100.285   5.6183   48.947   9.6304  151.623   5.7893 -102.6763 11.23659 
1 1 1   -3    2   19 o  109.934   3.6283  137.447   4.6675   82.422   5.5564 55.02515 7.256659 
1 1 1   -3    2   20 o  208.866   11.333  208.866   11.333  ?   ?       ?      ? 
1 1 1   -3    2   21 o   86.466   3.1315   75.030   4.4290   97.902   4.4284 -22.87206 6.263086 
1 1 1   -3    2   22 o   88.633   3.1995   91.757   4.9482   85.509   4.0573 6.248047 6.398935 
1 1 1   -3    2   23 o   44.267   2.1485   42.524   3.0297   46.010   3.0470 -3.486191 4.296930 
1 1 1   -3    2   24 o   59.660   3.5582   30.200   6.1820   89.120   3.5252 -58.92027 7.116432 
1 1 1   -3    2   25 o   72.209   2.7503   73.234   4.3442   71.185   3.3740 2.048759 5.500570 
1 1 1   -3    2   26 o   16.795   3.8020   18.847   5.4227   14.743   5.3305 4.103756 7.603932 
1 1 1   -3    2   27 o  111.164   4.2541  113.370   5.1989  108.958   6.7349 4.412514 8.508104 
1 1 1   -3    2   28 o   63.763   3.2802   50.983   4.5368   76.543   4.7388 -25.56086 6.560406 
1 1 1   -3    2   29 o   29.646   4.8769   29.646   4.8769  ?   ?       ?      ? 
1 1 1   -3    2   30 o   38.084   3.8721   16.780   6.4930   59.387   4.2206 -42.60719 7.744221 
1 1 1   -3    2   31 o   19.873   4.6750   15.961   6.5488   23.784   6.6736 -7.823615 9.350057 
1 1 1   -3    2   32 o   40.851   3.6276   41.006   5.0646   40.696   5.1949 0.3107071 7.255147 
1 1 1   -3    2   33 o   14.641   4.2553   15.273   5.9899   14.009   6.0459 1.264555 8.510697 
1 1 1   -3    3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    3    2 o   53.149   1.8284   50.329   2.8254   55.968   2.3216 -5.638596 3.656886 
1 1 1   -3    3    3 o  162.167   3.9783  160.113   4.4007  164.222   6.6289 -4.108719 7.956650 
1 1 1   -3    3    4 o  132.556   3.1627  128.500   3.5120  136.612   5.2610 -8.111893 6.325469 
1 1 1   -3    3    5 o  103.394   2.5475  107.089   2.9244   99.700   4.1721 7.388863 5.094936 
1 1 1   -3    3    6 o   99.747   2.6138  113.993   2.7668   85.502   4.4353 28.49057 5.227567 
1 1 1   -3    3    7 o  226.460   11.563  226.460   11.563  ?   ?       ?      ? 
1 1 1   -3    3    8 o  276.465   12.719  276.465   12.719  ?   ?       ?      ? 
1 1 1   -3    3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    3   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    3   12 f  124.481   3.9797  131.045   5.2157  117.917   6.0125 13.12814 7.959465 
1 1 1   -3    3   13 o  121.429   6.2334  121.429   6.2334  ?   ?       ?      ? 
1 1 1   -3    3   14 o  108.546   5.8667  108.546   5.8667  ?   ?       ?      ? 
1 1 1   -3    3   15 o  106.747   3.7236  127.273   5.1487   86.220   5.3806 41.05322 7.447182 
1 1 1   -3    3   16 o   71.456   4.9075   20.033   8.1911  122.878   5.4075 -102.8448 9.815063 
1 1 1   -3    3   17 o  161.329   4.8096  163.967   6.2313  158.690   7.3281 5.276566 9.619251 
1 1 1   -3    3   18 o   74.121   2.8033   81.961   3.3267   66.280   4.5129 15.68129 5.606514 
1 1 1   -3    3   19 o   48.255   2.9176   48.255   2.9176  ?   ?       ?      ? 
1 1 1   -3    3   20 o  115.450   3.6308  126.079   4.5965  104.820   5.6216 21.25860 7.261561 
1 1 1   -3    3   21 o  116.381   4.0292  116.190   6.2821  116.571   5.0471 -0.3807068 8.058406 
1 1 1   -3    3   22 o   41.959   3.1764   19.119   5.7979   64.798   2.5967 -45.67823 6.352829 
1 1 1   -3    3   23 o   30.087   2.5035   29.610   3.8227   30.564   3.2338 -0.9542484 5.007061 
1 1 1   -3    3   24 o   35.275   3.1404   15.740   5.6019   54.810   2.8403 -39.07080 6.280831 
1 1 1   -3    3   25 o  110.076   4.4611  110.076   4.4611  ?   ?       ?      ? 
1 1 1   -3    3   26 o   41.799   3.5109   41.799   3.5109  ?   ?       ?      ? 
1 1 1   -3    3   27 o   41.289   3.8613   16.618   6.3569   65.961   4.3852 -49.34347 7.722681 
1 1 1   -3    3   28 o   63.897   3.0573   65.734   4.0054   62.060   4.6202 3.673836 6.114625 
1 1 1   -3    3   29 o   29.079   3.4557   26.298   5.5423   31.860   4.1293 -5.562181 6.911473 
1 1 1   -3    3   30 o   18.614   4.0025   11.127   5.2017   26.100   6.0845 -14.97347 8.004929 
1 1 1   -3    3   31 o   16.279   4.4822   19.402   6.8851   13.155   5.7408 6.246635 8.964438 
1 1 1   -3    3   32 o   43.821   3.4221   45.511   4.7105   42.132   4.9654 3.378605 6.844262 
1 1 1   -3    3   33 o   13.601   4.2435   15.957   6.6467   11.245   5.2773 4.712030 8.486998 
1 1 1   -3    4    1 o  164.886   6.2690  164.886   6.2690  ?   ?       ?      ? 
1 1 1   -3    4    2 o  244.395   7.2633  246.182   10.043  242.609   10.496 3.572891 14.52668 
1 1 1   -3    4    3 o  222.478   8.6078  222.478   8.6078  ?   ?       ?      ? 
1 1 1   -3    4    4 o  294.886   12.503  294.886   12.503  ?   ?       ?      ? 
1 1 1   -3    4    5 f  258.420   7.9683  258.420   7.9683  ?   ?       ?      ? 
1 1 1   -3    4    6 o  162.173   4.3317  162.173   4.3317  ?   ?       ?      ? 
1 1 1   -3    4    7 o  106.237   2.7152  111.618   2.9865  100.856   4.5355 10.76270 5.430475 
1 1 1   -3    4    8 f  121.751   3.8146  119.885   5.7482  123.616   5.0162 -3.731758 7.629155 
1 1 1   -3    4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    4   11 o  180.636   7.7439  180.636   7.7439  ?   ?       ?      ? 
1 1 1   -3    4   12 o   94.047   3.0594   96.630   4.0225   91.464   4.6109 5.165703 6.118900 
1 1 1   -3    4   13 o  116.822   3.8190  119.533   5.0530  114.111   5.7277 5.421646 7.637998 
1 1 1   -3    4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    4   15 o  129.567   5.9056  129.567   5.9056  ?   ?       ?      ? 
1 1 1   -3    4   16 o  134.673   4.5866  146.400   5.9823  122.945   6.9541 23.45519 9.173193 
1 1 1   -3    4   17 o   64.252   4.4450   19.522   7.6958  108.983   4.4503 -89.46115 8.889913 
1 1 1   -3    4   18 f  125.311   4.2742  135.002   4.8900  115.620   7.0116 19.38255 8.548370 
1 1 1   -3    4   19 o   53.504   2.1563   53.274   3.0862   53.734   3.0123 -0.4605370 4.312612 
1 1 1   -3    4   20 f   52.743   3.1177   26.886   5.6107   78.599   2.7201 -51.71345 6.235343 
1 1 1   -3    4   21 o   38.759   2.4127   28.605   3.8770   48.913   2.8729 -20.30820 4.825423 
1 1 1   -3    4   22 o  113.784   3.3812  111.754   4.5711  115.813   4.9835 -4.059143 6.762389 
1 1 1   -3    4   23 o   24.234   2.9449   26.323   4.1863   22.146   4.1430 4.176485 5.889768 
1 1 1   -3    4   24 o   24.093   3.1735   16.324   5.3534   31.862   3.4096 -15.53860 6.347032 
1 1 1   -3    4   25 o   88.619   3.0249   88.404   3.9143   88.835   4.6128 -0.4313889 6.049791 
1 1 1   -3    4   26 o   58.757   4.4974   23.144   7.6368   94.369   4.7524 -71.22526 8.994757 
1 1 1   -3    4   27 o   36.817   2.9247   38.312   4.0263   35.322   4.2433 2.990242 5.849464 
1 1 1   -3    4   28 o   43.082   3.7586   15.726   6.4098   70.439   3.9269 -54.71265 7.517113 
1 1 1   -3    4   29 o   35.885   3.2922   36.125   4.9234   35.645   4.3719 0.4801025 6.584344 
1 1 1   -3    4   30 o   29.827   3.7135   24.123   6.3316   35.532   3.8821 -11.40877 7.426934 
1 1 1   -3    4   31 o   12.779   3.9997   12.878   5.7389   12.680   5.5728 0.1980639 7.999477 
1 1 1   -3    4   32 o   23.014   4.6632   27.177   6.4253   18.851   6.7601 8.326033 9.326441 
1 1 1   -3    4   33 o   24.797   5.0826   23.117   7.5306   26.476   6.8281 -3.359739 10.16530 
1 1 1   -3    4   34 o   18.929   5.3751   21.039   7.4931   16.818   7.7086 4.220572 10.75028 
1 1 1   -3    5    1 o  198.871   8.2621  ?   ?   198.871   8.2621      ?      ? 
1 1 1   -3    5    2 o   28.319   1.2264   27.686   1.8871   28.951   1.5668 -1.264212 2.452765 
1 1 1   -3    5    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    5    4 o  116.320   2.7044  112.283   3.1751  120.358   4.3787 -8.074883 5.408721 
1 1 1   -3    5    5 o  230.225   9.4405  ?   ?   230.225   9.4405      ?      ? 
1 1 1   -3    5    6 o  195.488   4.1753  179.996   5.9917  210.980   5.8164 -30.98422 8.350531 
1 1 1   -3    5    7 o   26.993   1.0785   26.687   1.2559   27.300   1.7536 -0.6131611 2.156953 
1 1 1   -3    5    8 o  373.806   19.576  373.806   19.576  ?   ?       ?      ? 
1 1 1   -3    5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    5   10 o  159.944   6.7464  ?   ?   159.944   6.7464      ?      ? 
1 1 1   -3    5   11 o   58.000   3.9507   58.000   3.9507  ?   ?       ?      ? 
1 1 1   -3    5   12 o  228.571   9.2306  228.571   9.2306  ?   ?       ?      ? 
1 1 1   -3    5   13 o  201.794   5.9957  190.311   8.3870  213.277   8.5703 -22.96620 11.99136 
1 1 1   -3    5   14 o   87.937   5.7086   33.491   10.309  142.382   4.9064 -108.8912 11.41714 
1 1 1   -3    5   15 o  131.428   4.6638  137.533   5.4217  125.324   7.5900 12.20918 9.327529 
1 1 1   -3    5   16 o  163.349   5.3826  209.320   6.5064  117.379   8.5764 91.94154 10.76513 
1 1 1   -3    5   17 o   56.995   3.9860   17.265   6.8898   96.725   4.0103 -79.45988 7.971976 
1 1 1   -3    5   18 o   72.807   2.6425   70.992   3.3188   74.622   4.1129 -3.630043 5.284969 
1 1 1   -3    5   19 o   35.352   2.7518   11.574   4.7877   59.130   2.7145 -47.55593 5.503636 
1 1 1   -3    5   20 o  127.251   3.7894  128.387   4.8693  126.115   5.8075 2.271263 7.578771 
1 1 1   -3    5   21 o   30.270   2.2419   31.314   3.0041   29.227   3.3285 2.086798 4.483703 
1 1 1   -3    5   22 o   25.178   2.6948   22.797   4.2230   27.559   3.3488 -4.761942 5.389649 
1 1 1   -3    5   23 o  129.609   3.7030  135.598   4.6449  123.619   5.7684 11.97963 7.406023 
1 1 1   -3    5   24 o   93.160   5.9183   25.752   10.838  160.567   4.7594 -134.8146 11.83661 
1 1 1   -3    5   25 o   48.475   3.6687   21.444   6.5526   75.506   3.3016 -54.06144 7.337361 
1 1 1   -3    5   26 o   75.559   2.7972   75.386   3.7095   75.733   4.1877 -0.3467331 5.594419 
1 1 1   -3    5   27 o   28.293   3.1347   11.610   5.0943   44.975   3.6542 -33.36553 6.269387 
1 1 1   -3    5   28 o   61.547   2.9933   58.648   4.1482   64.445   4.3164 -5.796650 5.986555 
1 1 1   -3    5   29 o   26.171   3.9579   18.669   6.5258   33.673   4.4806 -15.00476 7.915896 
1 1 1   -3    5   30 o   35.485   3.2674   38.095   4.7358   32.875   4.5028 5.219803 6.534774 
1 1 1   -3    5   31 o   18.790   4.2756   15.930   6.0928   21.651   5.9999 -5.721156 8.551104 
1 1 1   -3    5   32 o   11.267   3.5959   12.299   5.6012   10.235   4.5111 2.063744 7.191844 
1 1 1   -3    5   33 o   57.161   5.0437   57.161   5.0437  ?   ?       ?      ? 
1 1 1   -3    5   34 o   30.863   4.7727   18.441   7.3312   43.285   6.1130 -24.84368 9.545422 
1 1 1   -3    6    1 o  228.468   9.1142  ?   ?   228.468   9.1142      ?      ? 
1 1 1   -3    6    2 o  247.500   10.508  247.500   10.508  ?   ?       ?      ? 
1 1 1   -3    6    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6    4 o  153.632   3.5493  151.171   4.3237  156.092   5.6298 -4.920288 7.098531 
1 1 1   -3    6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6    6 o  310.824   8.1390  310.194   9.8165  311.454   12.985 -1.259979 16.27791 
1 1 1   -3    6    7 o  272.779   8.5953  272.779   8.5953  ?   ?       ?      ? 
1 1 1   -3    6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6    9 o  156.180   4.0213  159.665   4.6030  152.694   6.5950 6.971390 8.042516 
1 1 1   -3    6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6   11 o  102.028   4.2568   62.558   7.1984  141.498   4.5457 -78.93996 8.513544 
1 1 1   -3    6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    6   13 o   13.061   2.8764   15.247   4.3184   10.876   3.8009 4.370728 5.752894 
1 1 1   -3    6   14 o   98.112   5.1396   98.112   5.1396  ?   ?       ?      ? 
1 1 1   -3    6   15 o  124.075   4.2990  125.153   5.2943  122.997   6.7747 2.156349 8.597979 
1 1 1   -3    6   16 o  163.497   7.4649  163.497   7.4649  ?   ?       ?      ? 
1 1 1   -3    6   17 o  105.008   4.8587  105.008   4.8587  ?   ?       ?      ? 
1 1 1   -3    6   18 f   38.570   3.0544   14.244   5.2687   62.896   3.0917 -48.65269 6.108832 
1 1 1   -3    6   19 o   52.875   1.9979   46.712   3.0106   59.038   2.6273 -12.32605 3.995802 
1 1 1   -3    6   20 o   30.021   2.6682   10.942   4.5507   49.101   2.7872 -38.15876 5.336433 
1 1 1   -3    6   21 o  133.756   3.8116  134.862   5.4854  132.650   5.2936 2.212357 7.623143 
1 1 1   -3    6   22 o   59.118   2.1853   60.405   2.9810   57.830   3.1961 2.574829 4.370526 
1 1 1   -3    6   23 o  115.232   3.3045  113.517   4.4144  116.947   4.9185 -3.430328 6.608962 
1 1 1   -3    6   24 o  102.838   2.9960  103.094   4.1281  102.581   4.3432 0.5130539 5.992056 
1 1 1   -3    6   25 o   22.763   3.3691   19.734   5.3103   25.791   4.1476 -6.056356 6.738128 
1 1 1   -3    6   26 o   12.360   3.4991   11.257   4.8022   13.462   5.0907 -2.205128 6.998284 
1 1 1   -3    6   27 o   54.012   3.2444   36.694   4.8472   71.331   4.3137 -34.63710 6.488705 
1 1 1   -3    6   28 o   24.280   3.8982   21.937   5.4489   26.623   5.5761 -4.686260 7.796413 
1 1 1   -3    6   29 o   20.551   3.1004   9.1048   4.3788   31.998   4.3905 -22.89323 6.200851 
1 1 1   -3    6   30 o   20.808   4.4044   20.038   6.3899   21.578   6.0634 -1.540529 8.808833 
1 1 1   -3    6   31 o   33.618   3.7596   14.759   6.3200   52.478   4.0737 -37.71858 7.519118 
1 1 1   -3    6   32 o   28.369   4.0316   30.406   5.6765   26.331   5.7265 4.074928 8.063196 
1 1 1   -3    6   33 f   18.210   4.5560   15.205   6.4010   21.214   6.4849 -6.008991 9.111907 
1 1 1   -3    6   34 o   10.490   3.5430   11.247   5.3304   9.7330   4.6688 1.514170 7.085968 
1 1 1   -3    7    1 o  155.741   4.7467  151.425   6.9740  160.057   6.4413 -8.632156 9.493486 
1 1 1   -3    7    2 o   50.477   1.4898   49.099   2.1516   51.855   2.0613 -2.756462 2.979640 
1 1 1   -3    7    3 o  206.066   5.9945  205.989   8.6293  206.144   8.3229 -0.1553040 11.98897 
1 1 1   -3    7    4 f  345.023   8.0956  344.000   10.338  346.045   12.461 -2.045044 16.19114 
1 1 1   -3    7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    7    6 f  236.554   6.4583  236.554   6.4583  ?   ?       ?      ? 
1 1 1   -3    7    7 o  112.770   2.3050  116.598   3.0988  108.942   3.4131 7.655815 4.609975 
1 1 1   -3    7    8 o   32.799   1.1934   32.564   1.4203   33.033   1.9182 -0.4692039 2.386766 
1 1 1   -3    7    9 o  247.678   6.8185  247.678   6.8185  ?   ?       ?      ? 
1 1 1   -3    7   10 o  251.044   7.0349  251.684   7.5049  250.404   11.901 1.280365 14.06976 
1 1 1   -3    7   11 o   49.096   1.6549   52.715   1.7319   45.478   2.8206 7.236244 3.309870 
1 1 1   -3    7   12 o  163.734   6.8222  163.734   6.8222  ?   ?       ?      ? 
1 1 1   -3    7   13 o   76.904   2.7813   80.181   3.1563   73.626   4.5805 6.555130 5.562686 
1 1 1   -3    7   14 o  140.912   4.0655  135.861   5.9164  145.963   5.5776 -10.10216 8.131029 
1 1 1   -3    7   15 o   92.281   4.5229   92.281   4.5229  ?   ?       ?      ? 
1 1 1   -3    7   16 o   21.476   2.5394   10.036   4.1413   32.916   2.9401 -22.88058 5.078853 
1 1 1   -3    7   17 o   52.264   3.8165   16.073   6.4669   88.456   4.0550 -72.38328 7.633041 
1 1 1   -3    7   18 o   10.521   4.3027   10.521   4.3027  ?   ?       ?      ? 
1 1 1   -3    7   19 o   57.797   2.1913   57.035   2.9674   58.560   3.2251 -1.525543 4.382561 
1 1 1   -3    7   20 o   53.523   3.6947   15.076   6.4197   91.971   3.6594 -76.89511 7.389398 
1 1 1   -3    7   21 o   73.188   2.5638   73.688   3.9256   72.688   3.2987 1.000633 5.127540 
1 1 1   -3    7   22 o   88.698   3.1179   72.254   4.8895  105.142   3.8703 -32.88744 6.235885 
1 1 1   -3    7   23 o   38.958   3.1985   14.369   5.6359   63.548   3.0264 -49.17958 6.397095 
1 1 1   -3    7   24 o   32.344   3.1314   13.754   5.4893   50.934   3.0150 -37.18043 6.262749 
1 1 1   -3    7   25 o   43.096   3.4969   21.623   6.3079   64.569   3.0206 -42.94579 6.993865 
1 1 1   -3    7   26 o   43.559   2.7882   37.705   4.2654   49.412   3.5920 -11.70740 5.576401 
1 1 1   -3    7   27 f   58.827   2.7008   58.309   3.5171   59.344   4.0996 -1.034504 5.401551 
1 1 1   -3    7   28 o   41.656   3.2689   39.758   5.0804   43.554   4.1150 -3.795452 6.537867 
1 1 1   -3    7   29 o   35.852   3.8305   18.344   6.4621   53.359   4.1150 -35.01480 7.661075 
1 1 1   -3    7   30 o   14.679   3.9615   17.496   5.9550   11.862   5.2260 5.633737 7.922899 
1 1 1   -3    7   31 o   22.339   3.4390   11.877   5.4051   32.800   4.2535 -20.92380 6.878010 
1 1 1   -3    7   32 o   21.376   4.2621   28.955   6.2899   13.797   5.7530 15.15819 8.524124 
1 1 1   -3    7   33 o   15.465   4.2475   12.752   5.8071   18.178   6.2002 -5.425320 8.494931 
1 1 1   -3    7   34 o   18.988   4.7800   17.633   7.1016   20.342   6.4000 -2.709846 9.559967 
1 1 1   -3    8    1 o  353.416   21.623  353.416   21.623  ?   ?       ?      ? 
1 1 1   -3    8    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3    8    3 o  138.267   4.0586  138.433   5.8020  138.100   5.6767 0.3326721 8.117141 
1 1 1   -3    8    4 o  247.201   6.0826  245.894   6.7244  248.508   10.138 -2.613174 12.16523 
1 1 1   -3    8    5 o  342.263   7.9221  323.099   10.109  361.426   12.200 -38.32620 15.84413 
1 1 1   -3    8    6 o  181.998   4.5605  179.822   5.1169  184.174   7.5505 -4.351608 9.120995 
1 1 1   -3    8    7 o  207.310   4.8881  211.220   5.5578  203.400   8.0427 7.819641 9.776204 
1 1 1   -3    8    8 o  178.768   4.2913  173.090   5.9414  184.446   6.1936 -11.35648 8.582603 
1 1 1   -3    8    9 o  103.428   2.7332  105.381   3.0156  101.474   4.5594 3.907051 5.466428 
1 1 1   -3    8   10 o  131.535   3.2520  135.320   3.5498  127.750   5.4499 7.569748 6.504066 
1 1 1   -3    8   11 o  113.899   5.8483  113.899   5.8483  ?   ?       ?      ? 
1 1 1   -3    8   12 f   70.455   1.7583   75.206   2.4541   65.704   2.5188 9.502441 3.516636 
1 1 1   -3    8   13 o  131.989   4.9043  131.989   4.9043  ?   ?       ?      ? 
1 1 1   -3    8   14 o  277.750   7.7335  265.839   11.003  289.660   10.870 -23.82098 15.46708 
1 1 1   -3    8   15 o   81.868   3.8842   47.469   6.5342  116.267   4.2013 -68.79776 7.768324 
1 1 1   -3    8   16 o   37.637   2.8185   11.235   4.8753   64.040   2.8297 -52.80527 5.637013 
1 1 1   -3    8   17 o  101.709   3.1681  108.052   4.5983   95.366   4.3594 12.68579 6.336300 
1 1 1   -3    8   18 o   66.783   4.5444   21.416   8.2370  112.150   3.8419 -90.73315 9.088896 
1 1 1   -3    8   19 o   19.608   2.8370   17.467   4.4623   21.749   3.5046 -4.281092 5.673993 
1 1 1   -3    8   20 o  139.276   4.1517  147.421   4.8424  131.131   6.7451 16.29059 8.303304 
1 1 1   -3    8   21 o   76.074   3.8635   42.042   6.6688  110.107   3.9029 -68.06445 7.726928 
1 1 1   -3    8   22 o   31.808   2.7882   11.089   4.8206   52.527   2.8033 -41.43807 5.576440 
1 1 1   -3    8   23 o   94.981   2.8741   95.509   3.9835   94.454   4.1441 1.055115 5.748175 
1 1 1   -3    8   24 o   97.379   3.1803   97.851   4.4134   96.907   4.5803 0.9439621 6.360599 
1 1 1   -3    8   25 o   62.268   2.8353   62.365   4.1986   62.172   3.8114 0.1932182 5.670534 
1 1 1   -3    8   26 o   39.064   2.6980   41.288   3.6098   36.840   4.0107 4.448334 5.395969 
1 1 1   -3    8   27 o   21.532   4.0773   22.402   5.9784   20.661   5.5457 1.741676 8.154521 
1 1 1   -3    8   28 o   32.970   3.7972   16.576   6.4927   49.365   3.9395 -32.78899 7.594430 
1 1 1   -3    8   29 o   28.412   3.4301   15.598   6.0179   41.226   3.2935 -25.62739 6.860232 
1 1 1   -3    8   30 o   57.242   3.0145   55.081   4.3022   59.402   4.2238 -4.320560 6.029057 
1 1 1   -3    8   31 o   19.187   3.9829   12.190   5.4833   26.183   5.7782 -13.99238 7.965782 
1 1 1   -3    8   32 f   33.490   4.1161   20.524   6.8926   46.456   4.5013 -25.93221 8.232246 
1 1 1   -3    8   33 f   32.988   3.8589   34.983   5.1858   30.992   5.7160 3.991322 7.717889 
1 1 1   -3    8   34 o   17.007   4.6356   16.467   6.7141   17.547   6.3935 -1.080259 9.271279 
1 1 1   -3    9    1 o  202.044   7.5194  202.044   7.5194  ?   ?       ?      ? 
1 1 1   -3    9    2 o  105.285   2.9742  104.421   4.4455  106.149   3.9523 -1.727516 5.948358 
1 1 1   -3    9    3 o  282.561   7.8511  281.007   11.937  284.115   10.202 -3.108826 15.70212 
1 1 1   -3    9    4 o  261.544   6.0400  244.112   7.5846  278.975   9.4022 -34.86310 12.08008 
1 1 1   -3    9    5 o  127.655   3.1105  125.353   3.5499  129.958   5.1087 -4.604874 6.220959 
1 1 1   -3    9    6 o   72.319   1.8247   70.880   2.0528   73.757   3.0174 -2.876724 3.649418 
1 1 1   -3    9    7 o  134.283   3.3748  134.900   3.7428  133.666   5.6169 1.234238 6.749660 
1 1 1   -3    9    8 o  144.606   2.7717  147.649   3.7779  141.562   4.0568 6.086319 5.543474 
1 1 1   -3    9    9 o   91.250   2.5199   92.294   2.7315   90.206   4.2354 2.087936 5.039859 
1 1 1   -3    9   10 o   49.484   1.5329   49.727   1.8855   49.240   2.4175 0.4866791 3.065836 
1 1 1   -3    9   11 o  257.398   7.1876  254.421   8.2074  260.375   11.802 -5.953934 14.37514 
1 1 1   -3    9   12 o  270.091   8.2959  251.217   8.8700  288.964   14.022 -37.74657 16.59170 
1 1 1   -3    9   13 f  114.901   2.7727  112.712   3.4868  117.090   4.3121 -4.377365 5.545416 
1 1 1   -3    9   14 o  115.896   3.8128  112.288   6.1251  119.505   4.5423 -7.216957 7.625578 
1 1 1   -3    9   15 o   58.285   2.2637   61.621   2.6208   54.949   3.6917 6.671772 4.527432 
1 1 1   -3    9   16 o  127.590   3.8352  124.474   5.5246  130.706   5.3211 -6.232513 7.670436 
1 1 1   -3    9   17 o   89.342   2.8575   86.146   4.3251   92.537   3.7358 -6.390228 5.715098 
1 1 1   -3    9   18 f   70.021   2.2695   80.775   2.8101   59.268   3.5645 21.50764 4.538963 
1 1 1   -3    9   19 o  108.010   3.1369  110.427   4.3409  105.594   4.5297 4.832390 6.273881 
1 1 1   -3    9   20 o   23.378   2.7090   11.130   4.5629   35.626   2.9214 -24.49557 5.418035 
1 1 1   -3    9   21 o   13.627   3.4958   13.990   5.0044   13.263   4.8826 0.7265177 6.991674 
1 1 1   -3    9   22 f   45.783   2.7089   33.312   4.3935   58.255   3.1703 -24.94361 5.417894 
1 1 1   -3    9   23 o   65.095   4.4866   20.347   8.1469  109.844   3.7613 -89.49660 8.973229 
1 1 1   -3    9   24 o   30.365   2.7666   31.887   4.0588   28.843   3.7605 3.043642 5.533146 
1 1 1   -3    9   25 o   21.301   3.5543   20.273   5.2863   22.329   4.7525 -2.055761 7.108585 
1 1 1   -3    9   26 o   61.127   2.5468   62.969   4.0553   59.284   3.0820 3.685371 5.093577 
1 1 1   -3    9   27 o   46.537   2.7458   44.723   4.0792   48.352   3.6766 -3.629131 5.491582 
1 1 1   -3    9   28 o   52.282   4.3053   17.754   7.3069   86.810   4.5555 -69.05630 8.610644 
1 1 1   -3    9   29 o   26.668   3.3996   12.625   5.6880   40.712   3.7251 -28.08696 6.799222 
1 1 1   -3    9   30 o   14.713   4.2071   13.505   6.0012   15.921   5.8977 -2.415370 8.414160 
1 1 1   -3    9   31 o   56.553   3.0839   57.104   4.5983   56.001   4.1107 1.103100 6.167840 
1 1 1   -3    9   32 o   11.587   5.3462   11.587   5.3462  ?   ?       ?      ? 
1 1 1   -3    9   33 o   26.957   4.5117   21.529   6.7396   32.384   6.0000 -10.85481 9.023411 
1 1 1   -3    9   34 o   16.658   4.5635   13.588   6.0083   19.728   6.8705 -6.140076 9.127056 
1 1 1   -3   10    1 o  297.356   10.609  294.945   15.374  299.766   14.623 -4.821533 21.21787 
1 1 1   -3   10    2 o  168.115   5.7824  166.190   7.9859  170.041   8.3650 -3.850357 11.56489 
1 1 1   -3   10    3 o  176.005   6.0111  176.121   8.7518  175.890   8.2426 0.2311401 12.02227 
1 1 1   -3   10    4 o  129.764   3.6909  128.731   4.1231  130.797   6.1230 -2.065659 7.381801 
1 1 1   -3   10    5 o   42.128   1.7452   42.242   1.7665   42.014   3.0105 0.2277260 3.490468 
1 1 1   -3   10    6 o  328.147   8.8158  331.940   9.8250  324.354   14.640 7.585815 17.63157 
1 1 1   -3   10    7 o  156.287   3.7975  153.700   4.3394  158.874   6.2331 -5.174133 7.594903 
1 1 1   -3   10    8 o  179.325   5.1499  174.651   5.6065  183.999   8.6402 -9.348572 10.29983 
1 1 1   -3   10    9 o  292.266   7.0350  289.629   8.8586  294.902   10.931 -5.272614 14.06999 
1 1 1   -3   10   10 o   27.657   1.6525   27.634   2.1435   27.680   2.5157 -0.4590607E-01 3.305020 
1 1 1   -3   10   11 o  235.748   5.7834  235.386   7.0512  236.110   9.1690 -0.7234955 11.56675 
1 1 1   -3   10   12 o   66.515   1.8159   64.617   2.2042   68.413   2.8865 -3.795570 3.631828 
1 1 1   -3   10   13 f  116.528   3.1958  118.157   3.4975  114.899   5.3497 3.257446 6.391597 
1 1 1   -3   10   14 o  255.717   7.1598  268.495   11.259  242.939   8.8475 25.55598 14.31968 
1 1 1   -3   10   15 o  130.334   3.3286  134.009   3.8506  126.659   5.4307 7.349937 6.657293 
1 1 1   -3   10   16 o  128.425   3.5010  134.900   3.7365  121.949   5.9217 12.95081 7.002028 
1 1 1   -3   10   17 o  139.819   3.9617  135.527   5.8519  144.111   5.3419 -8.584244 7.923429 
1 1 1   -3   10   18 o   53.829   1.8979   53.942   2.7093   53.715   2.6585 0.2266922 3.795739 
1 1 1   -3   10   19 o   36.016   3.1186   17.398   5.7545   54.633   2.4063 -37.23427 6.237300 
1 1 1   -3   10   20 o   46.417   2.1402   41.212   3.2275   51.621   2.8117 -10.40913 4.280471 
1 1 1   -3   10   21 o   42.925   2.0570   42.319   3.0056   43.530   2.8091 -1.210388 4.113964 
1 1 1   -3   10   22 o   87.433   2.9619   87.196   4.2291   87.669   4.1479 -0.4732056 5.923715 
1 1 1   -3   10   23 o   44.430   3.5773   14.080   5.9904   74.780   3.9122 -60.70070 7.154690 
1 1 1   -3   10   24 o   69.678   2.8269   71.319   4.2358   68.037   3.7447 3.281754 5.653788 
1 1 1   -3   10   25 o   42.156   2.6355   42.076   3.7517   42.235   3.7024 -0.1590500 5.270944 
1 1 1   -3   10   26 o   49.014   2.5526   49.868   3.4634   48.160   3.7507 1.707935 5.105144 
1 1 1   -3   10   27 o   34.403   2.7494   33.052   4.0828   35.754   3.6834 -2.701786 5.498778 
1 1 1   -3   10   28 o   58.335   3.3299   58.166   5.0800   58.504   4.3066 -0.3376579 6.659804 
1 1 1   -3   10   29 o   42.219   3.9836   14.762   6.4005   69.677   4.7445 -54.91519 7.967203 
1 1 1   -3   10   30 o   20.878   4.2541   16.943   6.5332   24.813   5.4504 -7.870428 8.508189 
1 1 1   -3   10   31 o   20.677   4.4435   17.048   6.8747   24.306   5.6318 -7.258377 8.886959 
1 1 1   -3   10   32 o   30.518   3.9076   29.170   6.3284   31.866   4.5856 -2.695969 7.815156 
1 1 1   -3   10   33 o   29.200   3.8341   15.942   6.2945   42.459   4.3797 -26.51713 7.668276 
1 1 1   -3   11    1 o  148.679   4.9999  141.888   7.1999  155.469   6.9394 -13.58060 9.999706 
1 1 1   -3   11    2 o  179.861   6.0717  174.739   8.3689  184.983   8.7990 -10.24440 12.14335 
1 1 1   -3   11    3 o   75.223   2.5205   75.548   4.0053   74.898   3.0610 0.6508865 5.041045 
1 1 1   -3   11    4 o  163.547   4.5928  161.099   4.7034  165.995   7.8900 -4.896042 9.185562 
1 1 1   -3   11    5 o  439.412   13.225  438.894   14.097  439.931   22.380 -1.037170 26.44942 
1 1 1   -3   11    6 o   80.878   2.3749   81.092   2.4010   80.664   4.0983 0.4286728 4.749865 
1 1 1   -3   11    7 o  187.153   4.3270  186.969   5.3001  187.337   6.8411 -0.3677673 8.653980 
1 1 1   -3   11    8 o  104.621   2.6137  101.523   2.8649  107.718   4.3723 -6.194717 5.227362 
1 1 1   -3   11    9 o   63.856   1.8249   63.481   2.2428   64.232   2.8793 -0.7511559 3.649703 
1 1 1   -3   11   10 o  183.213   4.5808  180.201   5.7250  186.225   7.1526 -6.023285 9.161609 
1 1 1   -3   11   11 o  215.043   5.2096  221.183   6.0237  208.902   8.5015 12.28052 10.41922 
1 1 1   -3   11   12 o  159.756   3.8232  156.503   5.4644  163.009   5.3485 -6.506088 7.646357 
1 1 1   -3   11   13 o  100.448   2.8541  103.169   2.9451   97.728   4.8897 5.440514 5.708162 
1 1 1   -3   11   14 o   22.938   2.1006   24.759   2.3658   21.117   3.4717 3.641798 4.201171 
1 1 1   -3   11   15 o   49.080   1.5896   49.473   1.9932   48.686   2.4767 0.7871895 3.179105 
1 1 1   -3   11   16 o  120.186   3.2544  124.524   3.5889  115.848   5.4299 8.676682 6.508806 
1 1 1   -3   11   17 o   89.641   2.2745   94.732   2.6494   84.551   3.6979 10.18163 4.549059 
1 1 1   -3   11   18 o   45.651   1.7585   44.875   2.0017   46.426   2.8917 -1.551086 3.516921 
1 1 1   -3   11   19 o   75.266   2.4276   75.272   3.4372   75.260   3.4292 0.1156616E-01 4.855251 
1 1 1   -3   11   20 o   42.366   2.9814   25.165   5.3474   59.566   2.6383 -34.40014 5.962876 
1 1 1   -3   11   21 o  123.696   4.0348  123.387   5.3817  124.006   6.0131 -0.6189575 8.069697 
1 1 1   -3   11   22 f   35.550   2.8101   24.946   4.8728   46.154   2.8002 -21.20826 5.620132 
1 1 1   -3   11   23 o   47.489   3.7790   20.516   6.8419   74.463   3.2109 -53.94755 7.557908 
1 1 1   -3   11   24 o   68.697   2.5944   68.815   3.4943   68.578   3.8359 0.2374725 5.188869 
1 1 1   -3   11   25 o   49.836   2.4594   46.493   3.6019   53.178   3.3497 -6.684322 4.918766 
1 1 1   -3   11   26 o   35.226   2.8219   31.762   4.2889   38.690   3.6685 -6.928169 5.643771 
1 1 1   -3   11   27 o   13.985   3.8009   11.488   5.1297   16.482   5.6100 -4.994201 7.601702 
1 1 1   -3   11   28 o   21.585   4.1853   21.694   6.0819   21.475   5.7513 0.2184963 8.370600 
1 1 1   -3   11   29 o   18.391   4.3136   18.844   6.4743   17.938   5.7020 0.9055538 8.627294 
1 1 1   -3   11   30 o   32.082   3.4582   34.066   5.1877   30.099   4.5743 3.966337 6.916405 
1 1 1   -3   11   31 o   16.257   3.9587   10.385   5.0695   22.130   6.0816 -11.74494 7.917404 
1 1 1   -3   11   32 o   19.365   4.2126   13.990   6.3460   24.740   5.5420 -10.74982 8.425267 
1 1 1   -3   11   33 o   18.460   4.6194   15.712   6.7446   21.207   6.3139 -5.495191 9.238745 
1 1 1   -3   12    1 o   33.196   2.4554   32.642   3.6448   33.750   3.2911 -1.107414 4.910833 
1 1 1   -3   12    2 o  168.033   5.8541  166.640   8.2709  169.425   8.2869 -2.784927 11.70815 
1 1 1   -3   12    3 o   39.128   2.2953   39.946   3.3216   38.310   3.1687 1.635914 4.590625 
1 1 1   -3   12    4 o   57.493   1.8815   59.140   2.0404   55.845   3.1617 3.295818 3.762915 
1 1 1   -3   12    5 o   49.158   1.7614   49.059   2.0075   49.256   2.8949 -0.1975670 3.522815 
1 1 1   -3   12    6 o  154.721   4.0649  157.326   4.6691  152.117   6.6553 5.209702 8.129805 
1 1 1   -3   12    7 o  311.509   7.2789  316.163   9.1103  306.855   11.355 9.307190 14.55786 
1 1 1   -3   12    8 o   82.950   2.1556   79.296   2.2899   86.604   3.6528 -7.307289 4.311249 
1 1 1   -3   12    9 o  100.724   2.8998  101.110   3.1070  100.339   4.8971 0.7712708 5.799605 
1 1 1   -3   12   10 o   86.925   2.6218   86.925   2.6218  ?   ?       ?      ? 
1 1 1   -3   12   11 o   93.889   2.3205   93.514   2.7532   94.263   3.7363 -0.7495575 4.641084 
1 1 1   -3   12   12 o  217.793   5.5274  222.520   6.8407  213.066   8.6841 9.453522 11.05479 
1 1 1   -3   12   13 o   89.834   2.3829   94.285   2.6641   85.384   3.9516 8.901566 4.765750 
1 1 1   -3   12   14 o  119.894   3.4266  125.438   3.5067  114.350   5.8880 11.08787 6.853178 
1 1 1   -3   12   15 o  137.077   3.5232  134.010   3.9386  140.145   5.8430 -6.134491 7.046478 
1 1 1   -3   12   16 o  222.258   5.6038  225.327   6.5550  219.190   9.0907 6.136932 11.20753 
1 1 1   -3   12   17 o  221.391   6.1625  238.386   7.1319  204.395   10.052 33.99054 12.32507 
1 1 1   -3   12   18 o  171.221   4.9613  170.875   7.7253  171.567   6.2272 -0.6912079 9.922606 
1 1 1   -3   12   19 o   51.199   1.9326   52.649   2.1921   49.748   3.1834 2.900887 3.865128 
1 1 1   -3   12   20 o   46.327   1.9224   46.602   2.0944   46.051   3.2242 0.5508347 3.844749 
1 1 1   -3   12   21 o  124.384   4.3164  132.587   5.1502  116.182   6.9282 16.40440 8.632709 
1 1 1   -3   12   22 o   54.213   3.9277   16.020   6.8335   92.405   3.8745 -76.38472 7.855455 
1 1 1   -3   12   23 o   53.428   2.3388   55.893   3.2619   50.963   3.3526 4.929882 4.677644 
1 1 1   -3   12   24 o   37.324   2.5746   33.883   3.8825   40.765   3.3824 -6.882298 5.149196 
1 1 1   -3   12   25 o   40.893   3.8589   20.786   6.5877   61.000   4.0207 -40.21433 7.717710 
1 1 1   -3   12   26 o   28.148   3.5227   15.379   6.0334   40.917   3.6379 -25.53747 7.045302 
1 1 1   -3   12   27 o   22.396   2.9585   9.8228   4.6505   34.968   3.6582 -25.14559 5.916933 
1 1 1   -3   12   28 f   29.917   3.6686   16.832   6.3185   43.001   3.7297 -26.16939 7.337170 
1 1 1   -3   12   29 o   22.406   3.4511   11.478   5.2578   33.335   4.4716 -21.85711 6.902198 
1 1 1   -3   12   30 o   37.064   3.5879   13.647   6.0972   60.481   3.7837 -46.83364 7.175851 
1 1 1   -3   12   31 o   24.349   3.9799   16.884   6.7775   31.813   4.1740 -14.92897 7.959706 
1 1 1   -3   12   32 o   12.406   4.0092   14.233   6.3858   10.579   4.8495 3.654160 8.018474 
1 1 1   -3   12   33 o   16.483   5.1597   17.854   8.4195   15.113   5.9665 2.741304 10.31932 
1 1 1   -3   13    1 o   62.953   2.2386   61.997   2.7800   63.910   3.5096 -1.913219 4.477224 
1 1 1   -3   13    2 o  113.025   3.3756  113.238   5.4316  112.813   4.0097 0.4244232 6.751268 
1 1 1   -3   13    3 o   63.599   2.3573   62.778   3.1929   64.419   3.4687 -1.640732 4.714514 
1 1 1   -3   13    4 o  105.817   2.9873  102.325   3.5099  109.311   4.8349 -6.986061 5.974625 
1 1 1   -3   13    5 o   33.760   1.7905   32.845   1.6692   34.675   3.1681 -1.830151 3.580929 
1 1 1   -3   13    6 o   78.057   2.0814   74.020   2.2586   82.095   3.4968 -8.074692 4.162826 
1 1 1   -3   13    7 o   76.126   2.1447   73.601   2.3298   78.652   3.6015 -5.050865 4.289393 
1 1 1   -3   13    8 o   63.403   1.9726   64.403   2.1555   62.403   3.3043 2.000031 3.945179 
1 1 1   -3   13    9 o   88.071   2.5740   87.614   2.7399   88.527   4.3584 -0.9131088 5.148062 
1 1 1   -3   13   10 o   54.305   1.9347   56.068   1.9979   52.542   3.3136 3.525654 3.869317 
1 1 1   -3   13   11 o   18.535   2.1759   16.389   3.1970   20.680   2.9526 -4.290318 4.351852 
1 1 1   -3   13   12 o  100.980   2.4466  100.437   2.8224  101.522   3.9972 -1.085693 4.893265 
1 1 1   -3   13   13 o   47.255   1.5943   46.307   1.9321   48.203   2.5365 -1.896301 3.188556 
1 1 1   -3   13   14 o   97.881   2.8708  100.961   2.9608   94.802   4.9194 6.158562 5.741638 
1 1 1   -3   13   15 o  132.057   3.2692  133.077   3.9586  131.037   5.2038 2.039444 6.538350 
1 1 1   -3   13   16 o   95.643   2.5635   95.110   3.0630   96.175   4.1115 -1.065811 5.126985 
1 1 1   -3   13   17 o  136.062   4.6578  134.908   6.5566  137.217   6.6177 -2.309082 9.315683 
1 1 1   -3   13   18 o  167.648   4.8511  183.210   5.1233  152.087   8.2393 31.12296 9.702298 
1 1 1   -3   13   19 o   70.746   2.0605   71.124   2.5467   70.368   3.2399 0.7556152 4.121034 
1 1 1   -3   13   20 o  107.234   3.1297  102.116   3.9464  112.352   4.8586 -10.23533 6.259379 
1 1 1   -3   13   21 o   27.780   2.4513   28.639   2.9937   26.921   3.8823 1.718721 4.902514 
1 1 1   -3   13   22 o   91.138   3.1468   89.592   3.2642   92.684   5.3810 -3.091949 6.293618 
1 1 1   -3   13   23 o   28.812   3.1423   11.865   5.1380   45.759   3.6189 -33.89481 6.284520 
1 1 1   -3   13   24 o   50.176   2.3735   50.886   3.3676   49.466   3.3458 1.419743 4.747084 
1 1 1   -3   13   25 o   72.162   3.1032   71.263   4.4722   73.062   4.3034 -1.799103 6.206411 
1 1 1   -3   13   26 o   47.344   2.6485   45.271   3.7127   49.417   3.7780 -4.146553 5.296928 
1 1 1   -3   13   27 o   26.689   3.7248   23.395   6.0858   29.982   4.2964 -6.586420 7.449554 
1 1 1   -3   13   28 o   43.803   3.1187   37.961   5.2271   49.644   3.4033 -11.68286 6.237435 
1 1 1   -3   13   29 o   61.910   2.8891   58.604   4.3518   65.217   3.8012 -6.612640 5.778240 
1 1 1   -3   13   30 o   55.246   2.7940   55.599   4.2893   54.893   3.5817 0.7064476 5.588046 
1 1 1   -3   13   31 o   13.894   4.1444   14.575   6.2688   13.212   5.4228 1.362741 8.288843 
1 1 1   -3   13   32 o   12.820   4.0064   12.853   5.9689   12.788   5.3457 0.6459904E-01 8.012750 
1 1 1   -3   13   33 o   16.574   4.2829   12.841   6.0113   20.307   6.1021 -7.465643 8.565739 
1 1 1   -3   14    1 o   67.355   3.6795  ?   ?    67.355   3.6795      ?      ? 
1 1 1   -3   14    2 o   81.965   2.6692   80.474   3.5988   83.456   3.9429 -2.981812 5.338329 
1 1 1   -3   14    3 o   86.374   3.0104   85.593   4.1554   87.154   4.3569 -1.560768 6.020805 
1 1 1   -3   14    4 o   32.787   1.5501   31.416   1.9982   34.159   2.3703 -2.742929 3.100224 
1 1 1   -3   14    5 o  165.947   4.3060  157.783   4.6683  174.111   7.2369 -16.32799 8.611903 
1 1 1   -3   14    6 o  127.962   3.6098  125.928   3.7287  129.996   6.1821 -4.067810 7.219553 
1 1 1   -3   14    7 o  162.918   4.6301  161.678   4.5024  164.157   8.0920 -2.478317 9.260219 
1 1 1   -3   14    8 o  116.628   2.7220  117.709   3.1858  115.547   4.4145 2.162216 5.444027 
1 1 1   -3   14    9 o   36.158   1.4085   35.822   1.7306   36.495   2.2227 -0.6731911 2.816954 
1 1 1   -3   14   10 o  150.179   3.6413  153.540   4.3527  146.818   5.8387 6.722336 7.282608 
1 1 1   -3   14   11 o   65.243   2.1770   65.243   2.1770  ?   ?       ?      ? 
1 1 1   -3   14   12 o   68.069   2.1425   68.357   2.2326   67.781   3.6574 0.5755997 4.284938 
1 1 1   -3   14   13 o   74.695   2.2908   73.435   3.4479   75.954   3.0170 -2.519104 4.581526 
1 1 1   -3   14   14 o  101.718   2.9059   98.897   3.1304  104.539   4.8967 -5.642067 5.811804 
1 1 1   -3   14   15 o   80.555   2.4284   80.898   2.3965   80.212   4.2244 0.6852417 4.856866 
1 1 1   -3   14   16 o   51.283   1.7826   51.693   2.1007   50.873   2.8806 0.8203888 3.565233 
1 1 1   -3   14   17 o  115.544   3.7181  120.531   4.5709  110.556   5.8655 9.974648 7.436201 
1 1 1   -3   14   18 o  119.939   3.7740  121.587   3.8191  118.291   6.5106 3.295830 7.548014 
1 1 1   -3   14   19 o   72.035   2.4349   79.034   2.3997   65.035   4.2374 13.99853 4.869743 
1 1 1   -3   14   20 o   93.337   2.7223   90.662   3.0848   96.012   4.4864 -5.349960 5.444583 
1 1 1   -3   14   21 o   44.246   2.1258   44.162   3.2514   44.330   2.7395 -0.1674728 4.251643 
1 1 1   -3   14   22 o   66.859   2.2087   68.389   2.3155   65.330   3.7620 3.059006 4.417498 
1 1 1   -3   14   23 o   53.073   2.3112   50.132   2.5999   56.014   3.8220 -5.882210 4.622475 
1 1 1   -3   14   24 o   10.770   3.1923   9.9857   4.2519   11.554   4.7627 -1.568022 6.384557 
1 1 1   -3   14   25 o   12.144   3.6106   14.481   5.6735   9.8073   4.4675 4.673741 7.221284 
1 1 1   -3   14   26 o   14.627   3.9950   13.977   5.8027   15.278   5.4925 -1.301809 7.989965 
1 1 1   -3   14   27 o   73.321   3.0078   74.795   4.5084   71.846   3.9826 2.949669 6.015552 
1 1 1   -3   14   28 o   85.399   3.4227   84.558   5.1156   86.240   4.5487 -1.681770 6.845412 
1 1 1   -3   14   29 o   44.516   2.6572   43.348   4.2350   45.685   3.2104 -2.336784 5.314309 
1 1 1   -3   14   30 o   34.253   3.3414   35.690   5.1444   32.815   4.2655 2.874973 6.682761 
1 1 1   -3   14   31 o   30.948   3.6448   14.607   6.3740   47.289   3.5370 -32.68201 7.289613 
1 1 1   -3   14   32 o   22.257   3.4170   11.411   5.3952   33.102   4.1947 -21.69136 6.833997 
1 1 1   -3   15    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   15    2 o   14.607   3.7554   12.622   5.1885   16.591   5.4306 -3.969451 7.510780 
1 1 1   -3   15    3 o  187.249   6.3397  179.131   9.0139  195.368   8.9172 -16.23680 12.67940 
1 1 1   -3   15    4 o   72.109   2.2481   73.702   2.3516   70.516   3.8321 3.186028 4.496127 
1 1 1   -3   15    5 o   34.234   1.9504   34.662   1.9553   33.806   3.3754 0.8559151 3.900869 
1 1 1   -3   15    6 o   73.276   2.2377   73.997   2.4330   72.555   3.7563 1.441727 4.475403 
1 1 1   -3   15    7 o   39.803   1.6600   38.437   2.0145   41.168   2.6390 -2.731094 3.320055 
1 1 1   -3   15    8 o  129.384   3.4290  128.695   3.6169  130.073   5.8268 -1.377914 6.858069 
1 1 1   -3   15    9 o  116.172   3.2396  116.387   3.4154  115.958   5.5058 0.4285202 6.479125 
1 1 1   -3   15   10 o  104.918   2.7230  105.362   2.9462  104.473   4.5803 0.8894653 5.446040 
1 1 1   -3   15   11 o   84.211   2.5897   84.211   2.5897  ?   ?       ?      ? 
1 1 1   -3   15   12 o  146.437   4.3404  146.437   4.3404  ?   ?       ?      ? 
1 1 1   -3   15   13 o  246.993   9.1732  251.660   7.5697  242.326   16.712 9.333786 18.34638 
1 1 1   -3   15   14 o   46.820   1.7917   44.965   2.1265   48.675   2.8844 -3.709770 3.583497 
1 1 1   -3   15   15 o  141.625   4.1458  147.882   4.3040  135.367   7.0870 12.51428 8.291527 
1 1 1   -3   15   16 o  101.561   2.5714  102.582   3.0051  100.540   4.1735 2.041512 5.142800 
1 1 1   -3   15   17 o   98.512   2.7932   97.664   2.9540   99.360   4.7414 -1.696396 5.586352 
1 1 1   -3   15   18 o   82.336   2.7874   82.336   2.7874  ?   ?       ?      ? 
1 1 1   -3   15   19 o   99.725   2.9179   98.656   3.2443  100.794   4.8508 -2.137367 5.835728 
1 1 1   -3   15   20 o   56.708   2.2033   59.798   2.2244   53.617   3.8039 6.180687 4.406603 
1 1 1   -3   15   21 o   27.600   2.5466   28.009   3.4510   27.191   3.7458 0.8175240 5.093179 
1 1 1   -3   15   22 o   78.769   2.4358   79.919   2.7717   77.619   4.0064 2.299820 4.871685 
1 1 1   -3   15   23 o   43.567   2.0197   44.770   2.4709   42.364   3.1955 2.406418 4.039393 
1 1 1   -3   15   24 o   82.247   2.9121   80.347   4.2541   84.146   3.9780 -3.798958 5.824255 
1 1 1   -3   15   25 o   26.104   2.8207   22.169   4.0653   30.039   3.9112 -7.870085 5.641322 
1 1 1   -3   15   26 f   32.537   2.4604   33.512   2.8739   31.563   3.9944 1.948242 4.920874 
1 1 1   -3   15   27 o   37.607   2.5533   38.708   2.7915   36.507   4.2760 2.201565 5.106539 
1 1 1   -3   15   28 f   32.476   3.3031   36.578   4.6793   28.375   4.6633 8.202883 6.606246 
1 1 1   -3   15   29 o   19.787   4.4453   17.893   6.8513   21.680   5.6660 -3.787340 8.890644 
1 1 1   -3   15   30 o   24.161   4.8688   20.800   8.3531   27.522   5.0045 -6.722729 9.737537 
1 1 1   -3   15   31 o   12.587   3.8638   12.091   5.6510   13.083   5.2709 -0.9923935 7.727635 
1 1 1   -3   15   32 o   19.268   4.3823   14.601   6.3649   23.936   6.0255 -9.335433 8.764577 
1 1 1   -3   16    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   16    2 o  141.473   4.3577  143.757   6.3931  139.190   5.9234 4.566910 8.715458 
1 1 1   -3   16    3 o   73.718   2.5131   75.208   3.1644   72.227   3.9049 2.981476 5.026134 
1 1 1   -3   16    4 o  113.639   2.9507  104.933   3.5543  122.345   4.7110 -17.41213 5.901435 
1 1 1   -3   16    5 o  103.761   2.5624  104.192   3.0297  103.330   4.1333 0.8625488 5.124794 
1 1 1   -3   16    6 o   51.150   1.8972   52.898   1.9496   49.402   3.2552 3.495514 3.794337 
1 1 1   -3   16    7 o   74.708   2.2082   72.128   2.4290   77.288   3.6884 -5.160599 4.416380 
1 1 1   -3   16    8 o   36.516   1.9550   35.954   2.0780   37.078   3.3122 -1.124050 3.910045 
1 1 1   -3   16    9 o  118.955   2.8435  120.211   3.3835  117.699   4.5709 2.511635 5.686928 
1 1 1   -3   16   10 o   27.253   2.3738   27.335   2.3958   27.171   4.0989 0.1639423 4.747683 
1 1 1   -3   16   11 o  104.540   2.5257  104.614   2.8657  104.465   4.1598 0.1485291 5.051400 
1 1 1   -3   16   12 o   42.633   2.1193   42.633   2.1193  ?   ?       ?      ? 
1 1 1   -3   16   13 o   43.412   2.0967   43.412   2.0967  ?   ?       ?      ? 
1 1 1   -3   16   14 o   74.597   2.4493   74.451   2.4461   74.743   4.2442 -0.2915878 4.898654 
1 1 1   -3   16   15 o   62.739   2.2127   66.777   2.2245   58.701   3.8256 8.076015 4.425303 
1 1 1   -3   16   16 o   29.119   2.3762   28.858   2.9202   29.380   3.7493 -0.5227222 4.752345 
1 1 1   -3   16   17 o   78.942   2.1963   75.725   2.8873   82.160   3.3103 -6.434883 4.392578 
1 1 1   -3   16   18 o   24.448   2.7565   26.553   2.9661   22.343   4.6471 4.209421 5.513011 
1 1 1   -3   16   19 o   98.449   3.0814   97.968   3.2667   98.930   5.2257 -0.9621735 6.162703 
1 1 1   -3   16   20 o   57.127   2.2593   58.770   2.9057   55.484   3.4603 3.286396 4.518532 
1 1 1   -3   16   21 o   31.410   2.3345   31.939   2.7048   30.882   3.8057 1.056263 4.669015 
1 1 1   -3   16   22 o   51.566   2.1932   52.490   2.3863   50.641   3.6806 1.848545 4.386493 
1 1 1   -3   16   23 o   41.309   2.1580   35.161   2.9744   47.456   3.1274 -12.29448 4.315974 
1 1 1   -3   16   24 o   67.060   2.5504   67.347   3.8113   66.773   3.3899 0.5743256 5.100751 
1 1 1   -3   16   25 o   55.855   2.7241   55.151   4.2087   56.560   3.4599 -1.408844 5.448296 
1 1 1   -3   16   26 o   28.007   2.6505   27.982   3.3774   28.033   4.0859 -0.5145264E-01 5.301056 
1 1 1   -3   16   27 o   22.063   3.7300   22.993   5.0730   21.134   5.4695 1.858894 7.459907 
1 1 1   -3   16   28 o   15.500   3.9053   16.341   5.6656   14.659   5.3764 1.682159 7.810554 
1 1 1   -3   16   29 o   44.804   2.5171   45.226   3.4075   44.381   3.7058 0.8451080 5.034288 
1 1 1   -3   16   30 o   21.629   4.4527   22.978   6.9728   20.280   5.5394 2.697968 8.905318 
1 1 1   -3   16   31 o   12.394   3.8258   11.884   5.5305   12.905   5.2877 -1.020202 7.651537 
1 1 1   -3   17    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   17    2 o   54.762   3.1520  ?   ?    54.762   3.1520      ?      ? 
1 1 1   -3   17    3 o   52.286   1.9757   53.463   2.0742   51.109   3.3633 2.354301 3.951435 
1 1 1   -3   17    4 o  172.158   4.7968  183.800   4.7469  160.516   8.3369 23.28415 9.593587 
1 1 1   -3   17    5 o  134.048   3.3114  136.167   3.8292  131.930   5.4035 4.236206 6.622770 
1 1 1   -3   17    6 o  110.943   3.0697  109.702   3.5392  112.185   5.0166 -2.482635 6.139359 
1 1 1   -3   17    7 o  110.898   3.0717  110.684   3.1653  111.113   5.2652 -0.4289551 6.143398 
1 1 1   -3   17    8 o   92.414   2.3992   94.552   2.8117   90.276   3.8883 4.276482 4.798357 
1 1 1   -3   17    9 o   23.324   2.8967   23.541   2.9689   23.106   4.9749 0.4348660 5.793457 
1 1 1   -3   17   10 o  107.023   2.7167  107.217   3.2195  106.828   4.3768 0.3894196 5.433375 
1 1 1   -3   17   11 o   73.709   2.1875   74.606   2.4589   72.812   3.6187 1.793716 4.375097 
1 1 1   -3   17   12 o   42.739   2.2668   42.739   2.2668  ?   ?       ?      ? 
1 1 1   -3   17   13 o   38.277   2.4030   38.277   2.4030  ?   ?       ?      ? 
1 1 1   -3   17   14 o   71.748   2.4201   71.748   2.4201  ?   ?       ?      ? 
1 1 1   -3   17   15 o  107.831   3.9199  121.027   3.1705   94.634   7.1701 26.39254 7.839740 
1 1 1   -3   17   16 o  123.450   3.2923  123.029   3.7312  123.871   5.4255 -0.8420486 6.584638 
1 1 1   -3   17   17 o   83.031   2.4077   79.816   2.7487   86.247   3.9539 -6.430779 4.815485 
1 1 1   -3   17   18 o   39.517   2.1243   38.242   2.4738   40.792   3.4540 -2.550259 4.248546 
1 1 1   -3   17   19 o   48.571   2.2707   49.991   2.3348   47.151   3.8953 2.840645 4.541458 
1 1 1   -3   17   20 o   25.356   2.8484   26.183   3.0351   24.530   4.8209 1.652576 5.696748 
1 1 1   -3   17   21 o   46.578   1.9531   45.108   2.2933   48.048   3.1622 -2.940441 3.906220 
1 1 1   -3   17   22 o   29.308   2.4333   28.575   2.8256   30.041   3.9624 -1.466516 4.866684 
1 1 1   -3   17   23 o   23.951   2.9489   25.576   3.0517   22.326   5.0470 3.250465 5.897835 
1 1 1   -3   17   24 o   12.581   3.4845   12.216   4.6849   12.947   5.1594 -0.7311506 6.969082 
1 1 1   -3   17   25 o   44.494   2.1261   44.446   2.5729   44.542   3.3854 -0.9660339E-01 4.252113 
1 1 1   -3   17   26 o   42.857   2.3044   43.006   3.1122   42.707   3.3993 0.2994156 4.608781 
1 1 1   -3   17   27 f   40.422   2.9918   40.019   3.4118   40.824   4.9155 -0.8049736 5.983549 
1 1 1   -3   17   28 o   49.115   2.4046   48.194   3.2357   50.036   3.5578 -1.841877 4.809120 
1 1 1   -3   17   29 o   31.587   2.6061   33.863   3.0656   29.310   4.2154 4.553476 5.212233 
1 1 1   -3   17   30 o   23.930   3.8025   23.665   5.4723   24.196   5.2812 -0.5305996 7.605043 
1 1 1   -3   17   31 o   17.763   4.3723   19.280   6.5378   16.246   5.8072 3.034206 8.744534 
1 1 1   -3   18    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   18    3 o  107.334   3.0295  109.933   3.1112  104.734   5.1991 5.199715 6.058939 
1 1 1   -3   18    4 o   82.106   2.4045   83.935   2.4774   80.276   4.1218 3.659409 4.809002 
1 1 1   -3   18    5 o   48.596   1.9566   50.101   2.0750   47.091   3.3178 3.009834 3.913207 
1 1 1   -3   18    6 o  110.653   2.8664  107.705   3.3866  113.600   4.6256 -5.894745 5.732851 
1 1 1   -3   18    7 o   32.964   2.2302   33.217   2.2386   32.711   3.8579 0.5061722 4.460337 
1 1 1   -3   18    8 o   97.780   2.7080   98.212   3.2040   97.347   4.3665 0.8648605 5.415936 
1 1 1   -3   18    9 o   22.405   2.9893   22.965   2.8517   21.844   5.2547 1.120789 5.978621 
1 1 1   -3   18   10 o   33.137   2.3005   35.606   2.2909   30.668   3.9901 4.938540 4.600976 
1 1 1   -3   18   11 o   36.641   1.9658   37.228   2.3759   36.054   3.1326 1.173763 3.931678 
1 1 1   -3   18   12 o   29.813   2.6573   29.813   2.6573  ?   ?       ?      ? 
1 1 1   -3   18   13 o   85.966   2.8737   85.966   2.8737  ?   ?       ?      ? 
1 1 1   -3   18   14 o   94.659   2.8382   94.659   2.8382  ?   ?       ?      ? 
1 1 1   -3   18   15 o   28.020   2.8560   28.020   2.8560  ?   ?       ?      ? 
1 1 1   -3   18   16 o   51.676   3.2539   51.676   3.2539  ?   ?       ?      ? 
1 1 1   -3   18   17 o   41.975   2.0350   43.190   2.2848   40.760   3.3683 2.430641 4.070078 
1 1 1   -3   18   18 f   92.394   2.9558   92.905   2.9928   91.883   5.0981 1.022057 5.911643 
1 1 1   -3   18   19 o   16.393   3.4810   16.754   4.5443   16.032   5.2743 0.7228889 6.961943 
1 1 1   -3   18   20 o   54.054   2.1347   54.955   2.4757   53.154   3.4782 1.800728 4.269307 
1 1 1   -3   18   21 o   45.529   2.1352   46.502   2.2799   44.555   3.6108 1.947239 4.270384 
1 1 1   -3   18   22 o   36.585   2.3898   40.826   2.2483   32.344   4.2179 8.482281 4.779647 
1 1 1   -3   18   23 o   43.786   2.4521   47.587   2.2629   39.984   4.3508 7.602577 4.904140 
1 1 1   -3   18   24 o   19.387   3.6666   17.732   5.2515   21.043   5.1182 -3.311771 7.333143 
1 1 1   -3   18   25 o   43.317   2.6612   36.058   3.6870   50.575   3.8384 -14.51760 5.322373 
1 1 1   -3   18   26 o   15.913   3.8283   15.592   5.3721   16.233   5.4556 -0.6404448 7.656560 
1 1 1   -3   18   27 o   19.915   3.6012   15.970   5.4477   23.861   4.7115 -7.890847 7.202441 
1 1 1   -3   18   28 o   55.058   3.3105   52.252   5.7535   57.865   3.2766 -5.612568 6.621094 
1 1 1   -3   18   29 o   19.314   3.7537   19.432   4.9417   19.196   5.6517 0.2361832 7.507475 
1 1 1   -3   18   30 o   46.947   2.6379   46.833   3.5196   47.062   3.9301 -0.2293091 5.275725 
1 1 1   -3   19    1 o   47.874   2.1828   50.109   3.1331   45.640   3.0402 4.468670 4.365679 
1 1 1   -3   19    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   19    3 o   61.742   2.0745   61.038   2.2301   62.446   3.4986 -1.407608 4.148905 
1 1 1   -3   19    4 o   71.607   2.2189   71.669   2.3968   71.545   3.7348 0.1240540 4.437757 
1 1 1   -3   19    5 o   63.600   2.0686   64.839   2.2311   62.361   3.4842 2.477676 4.137296 
1 1 1   -3   19    6 o   69.394   2.1405   70.323   2.3293   68.464   3.5917 1.858368 4.280918 
1 1 1   -3   19    7 o   67.842   2.2067   69.151   2.2397   66.533   3.8029 2.618378 4.413450 
1 1 1   -3   19    8 o   64.152   1.8146   63.554   2.2076   64.750   2.8806 -1.196682 3.629259 
1 1 1   -3   19    9 o   43.210   1.9348   45.105   2.2318   41.314   3.1612 3.790859 3.869664 
1 1 1   -3   19   10 o   44.026   2.0138   46.684   2.1439   41.368   3.4095 5.315281 4.027536 
1 1 1   -3   19   11 o   25.773   2.8914   26.097   3.1181   25.449   4.8702 0.6487255 5.782861 
1 1 1   -3   19   12 o   68.521   2.4234   68.521   2.4234  ?   ?       ?      ? 
1 1 1   -3   19   13 o   56.084   2.2027   56.084   2.2027  ?   ?       ?      ? 
1 1 1   -3   19   14 o   18.734   4.0123   18.734   4.0123  ?   ?       ?      ? 
1 1 1   -3   19   15 o   66.385   2.5484   66.385   2.5484  ?   ?       ?      ? 
1 1 1   -3   19   16 o   21.242   3.8547   21.242   3.8547  ?   ?       ?      ? 
1 1 1   -3   19   17 o   73.514   2.5539   73.514   2.5539  ?   ?       ?      ? 
1 1 1   -3   19   18 o   67.840   1.8703   68.958   2.3665   66.722   2.8969 2.235504 3.740634 
1 1 1   -3   19   19 o   86.702   2.8251   85.291   2.9635   88.114   4.8107 -2.823120 5.650248 
1 1 1   -3   19   20 o   39.205   2.2268   32.272   2.9310   46.137   3.3533 -13.86430 4.453688 
1 1 1   -3   19   21 o   54.906   2.2070   54.714   2.9370   55.099   3.2950 -0.3852997 4.413955 
1 1 1   -3   19   22 o   51.855   2.6652   56.655   3.4341   47.055   4.0768 9.599792 5.330437 
1 1 1   -3   19   23 f   42.298   2.3883   46.361   2.8937   38.234   3.8002 8.126671 4.776505 
1 1 1   -3   19   24 o   23.233   3.3080   18.691   5.1838   27.775   4.1109 -9.084425 6.616043 
1 1 1   -3   19   25 o   48.261   2.3842   51.089   3.0185   45.433   3.6914 5.655338 4.768398 
1 1 1   -3   19   26 o   15.140   3.8132   14.469   5.3506   15.811   5.4344 -1.342324 7.626328 
1 1 1   -3   19   27 f   31.735   2.7309   35.209   3.4775   28.260   4.2116 6.948471 5.461781 
1 1 1   -3   19   28 o   17.143   3.7481   12.874   5.2115   21.411   5.3883 -8.536971 7.496253 
1 1 1   -3   19   29 o   26.394   3.3388   29.321   3.8146   23.467   5.4807 5.853867 6.677509 
1 1 1   -3   19   30 o   14.552   3.9670   15.246   5.7914   13.858   5.4231 1.387190 7.934093 
1 1 1   -3   20    1 o   29.276   3.1315   27.937   5.2682   30.615   3.3870 -2.677780 6.262994 
1 1 1   -3   20    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   20    3 o   52.420   3.2046  ?   ?    52.420   3.2046      ?      ? 
1 1 1   -3   20    4 o   25.794   2.9665   28.026   2.7001   23.562   5.2831 4.464746 5.933068 
1 1 1   -3   20    5 o   71.148   2.0806   73.455   2.3636   68.842   3.4247 4.612442 4.161135 
1 1 1   -3   20    6 o  102.171   2.7704  104.544   2.9719   99.798   4.6764 4.745522 5.540824 
1 1 1   -3   20    7 o   46.100   1.8807   46.791   2.1317   45.409   3.0991 1.381706 3.761428 
1 1 1   -3   20    8 o   84.800   2.1710   85.490   2.5533   84.111   3.5120 1.378159 4.342087 
1 1 1   -3   20    9 o   14.649   3.4321   11.109   4.4043   18.189   5.2650 -7.080859 6.864197 
1 1 1   -3   20   10 o   92.750   2.2562   94.035   2.6490   91.465   3.6530 2.569267 4.512352 
1 1 1   -3   20   11 o   63.011   2.0637   64.685   2.2661   61.336   3.4496 3.349609 4.127387 
1 1 1   -3   20   12 o   12.206   4.5564   12.206   4.5564  ?   ?       ?      ? 
1 1 1   -3   20   13 f  107.554   3.8193  107.554   3.8193  ?   ?       ?      ? 
1 1 1   -3   20   14 o   39.014   2.4245   39.014   2.4245  ?   ?       ?      ? 
1 1 1   -3   20   15 o   65.501   2.3896   65.501   2.3896  ?   ?       ?      ? 
1 1 1   -3   20   16 o   42.168   2.2696   42.168   2.2696  ?   ?       ?      ? 
1 1 1   -3   20   17 o   52.076   2.3276   52.076   2.3276  ?   ?       ?      ? 
1 1 1   -3   20   18 o   50.424   2.3429   50.424   2.3429  ?   ?       ?      ? 
1 1 1   -3   20   19 o   20.595   3.2769   19.770   4.1104   21.421   5.1045 -1.651289 6.553771 
1 1 1   -3   20   20 o   42.824   2.2676   42.550   3.0731   43.099   3.3354 -0.5489273 4.535282 
1 1 1   -3   20   21 o   12.764   4.0329   10.447   4.7275   15.081   6.5352 -4.633685 8.065877 
1 1 1   -3   20   22 o   23.414   3.5157   21.598   4.9230   25.231   5.0205 -3.633011 7.031451 
1 1 1   -3   20   23 o   11.859   3.5682   10.606   4.7051   13.113   5.3656 -2.506871 7.136350 
1 1 1   -3   20   24 o   31.321   3.0533   24.879   4.8623   37.764   3.6942 -12.88499 6.106508 
1 1 1   -3   20   25 o   20.640   3.7817   16.752   5.4369   24.527   5.2579 -7.775560 7.563396 
1 1 1   -3   20   26 o   14.633   3.8096   15.530   5.4740   13.736   5.2998 1.794175 7.619205 
1 1 1   -3   20   27 o   10.218   3.2976   9.3301   4.3775   11.106   4.9330 -1.775537 6.595265 
1 1 1   -3   20   28 o   19.672   3.9110   17.144   5.6534   22.201   5.4058 -5.057840 7.821968 
1 1 1   -3   20   29 o   12.675   3.5949   12.083   4.8203   13.268   5.3346 -1.185329 7.189835 
1 1 1   -3   21    1 o   29.287   4.9251   24.205   8.1648   34.368   5.5103 -10.16243 9.850277 
1 1 1   -3   21    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   21    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   21    4 o   61.989   2.0548   60.998   2.3663   62.980   3.3599 -1.982487 4.109529 
1 1 1   -3   21    5 o   15.195   3.5574   15.282   4.4105   15.109   5.5829 0.1724977 7.114807 
1 1 1   -3   21    6 o   61.069   2.0623   61.773   2.2328   60.366   3.4679 1.407291 4.124557 
1 1 1   -3   21    7 o   50.841   1.9638   52.684   2.0481   48.999   3.3513 3.684906 3.927608 
1 1 1   -3   21    8 o   80.631   2.1895   80.421   2.5477   80.842   3.5615 -0.4210892 4.378941 
1 1 1   -3   21    9 o   17.513   3.1290   19.235   3.9183   15.791   4.8795 3.443953 6.258004 
1 1 1   -3   21   10 o   50.682   1.8718   50.650   2.1919   50.714   3.0348 -0.6407928E-01 3.743576 
1 1 1   -3   21   11 o   60.234   1.9636   59.700   2.2499   60.767   3.2189 -1.066936 3.927276 
1 1 1   -3   21   12 o   24.933   2.9562   25.206   3.5226   24.659   4.7484 0.5469894 5.912342 
1 1 1   -3   21   13 o   43.205   2.3918   43.205   2.3918  ?   ?       ?      ? 
1 1 1   -3   21   14 o   44.613   2.3777   44.613   2.3777  ?   ?       ?      ? 
1 1 1   -3   21   15 o   14.469   5.0812   14.469   5.0812  ?   ?       ?      ? 
1 1 1   -3   21   16 o   34.775   2.9858   34.775   2.9858  ?   ?       ?      ? 
1 1 1   -3   21   17 o   29.123   3.5519   29.123   3.5519  ?   ?       ?      ? 
1 1 1   -3   21   18 f   22.506   4.0898   22.506   4.0898  ?   ?       ?      ? 
1 1 1   -3   21   19 o   29.792   3.6850   29.792   3.6850  ?   ?       ?      ? 
1 1 1   -3   21   20 o   31.552   3.1901   36.033   3.2639   27.072   5.4822 8.960737 6.380288 
1 1 1   -3   21   21 o   32.046   2.8533   27.262   4.4101   36.831   3.6217 -9.568893 5.706620 
1 1 1   -3   21   22 o   13.969   3.6342   18.009   5.6505   9.9289   4.5717 8.079784 7.268338 
1 1 1   -3   21   23 o   18.433   3.6757   17.642   4.8563   19.223   5.5190 -1.580866 7.351361 
1 1 1   -3   21   24 o   41.029   2.2988   37.968   3.0020   44.090   3.4821 -6.122398 4.597519 
1 1 1   -3   21   25 o   18.770   3.7164   17.527   4.8177   20.013   5.6600 -2.485214 7.432792 
1 1 1   -3   21   26 o   34.988   2.7665   32.403   3.7822   37.573   4.0384 -5.169926 5.532918 
1 1 1   -3   21   27 o   24.088   3.7169   25.630   4.7410   22.545   5.7258 3.084747 7.433806 
1 1 1   -3   21   28 o   14.702   4.2810   15.193   5.6418   14.212   6.4403 0.9808455 8.561943 
1 1 1   -3   22    1 o   28.152   5.2810   28.383   8.1226   27.921   6.7514 0.4620380 10.56205 
1 1 1   -3   22    2 o   32.167   2.4171   33.575   3.0095   30.759   3.7831 2.816187 4.834149 
1 1 1   -3   22    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   22    4 o   35.360   3.0716   36.692   2.4495   34.028   5.6336 2.664612 6.143116 
1 1 1   -3   22    5 o   34.017   2.2360   36.283   2.5420   31.752   3.6792 4.530802 4.471952 
1 1 1   -3   22    6 o   23.256   3.9597   26.064   3.5271   20.448   7.0907 5.616175 7.919466 
1 1 1   -3   22    7 o   15.027   4.4087   14.333   5.8814   15.720   6.5693 -1.386677 8.817423 
1 1 1   -3   22    8 o   14.998   4.0716   14.332   4.7261   15.665   6.6314 -1.332981 8.143212 
1 1 1   -3   22    9 f   79.324   2.2251   81.658   2.5348   76.991   3.6577 4.667114 4.450129 
1 1 1   -3   22   10 o   71.635   2.0945   73.423   2.7077   69.846   3.1962 3.576935 4.188991 
1 1 1   -3   22   11 f   12.999   3.1743   15.704   4.4738   10.294   4.5044 5.410091 6.348598 
1 1 1   -3   22   12 o   25.437   4.1141   28.052   3.7225   22.823   7.3379 5.229422 8.228147 
1 1 1   -3   22   13 o   19.582   4.8833   19.582   4.8833  ?   ?       ?      ? 
1 1 1   -3   22   14 o   65.940   2.7706   65.940   2.7706  ?   ?       ?      ? 
1 1 1   -3   22   15 o   17.354   4.9935   17.354   4.9935  ?   ?       ?      ? 
1 1 1   -3   22   16 o   46.592   2.8521   46.592   2.8521  ?   ?       ?      ? 
1 1 1   -3   22   17 o   49.564   2.5067   49.564   2.5067  ?   ?       ?      ? 
1 1 1   -3   22   18 o   28.788   4.4610   28.788   4.4610  ?   ?       ?      ? 
1 1 1   -3   22   19 o   58.210   3.5151   58.210   3.5151  ?   ?       ?      ? 
1 1 1   -3   22   20 o   21.440   5.2184   21.440   5.2184  ?   ?       ?      ? 
1 1 1   -3   22   21 o   22.291   4.2669   22.291   4.2669  ?   ?       ?      ? 
1 1 1   -3   22   22 o   16.506   3.7797   15.128   4.9598   17.885   5.7047 -2.756890 7.559331 
1 1 1   -3   22   23 o   15.841   4.0734   15.137   5.7085   16.545   5.8123 -1.408415 8.146729 
1 1 1   -3   22   24 o   35.386   2.8309   33.924   4.0461   36.848   3.9603 -2.923996 5.661744 
1 1 1   -3   22   25 o   32.227   2.9034   33.211   3.7464   31.243   4.4365 1.968731 5.806715 
1 1 1   -3   22   26 o   38.716   2.4647   38.435   2.9885   38.998   3.9201 -0.5637932 4.929334 
1 1 1   -3   22   27 o   19.741   3.7763   21.424   4.5992   18.058   5.9908 3.366266 7.552638 
1 1 1   -3   23    1 o   25.578   4.0232   26.212   3.5975   24.943   7.1974 1.269230 8.046405 
1 1 1   -3   23    2 o   38.980   3.0638   40.269   2.6240   37.691   5.5374 2.577805 6.127692 
1 1 1   -3   23    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   23    4 o   23.401   4.0985   26.043   3.9758   20.759   7.1682 5.284369 8.196954 
1 1 1   -3   23    5 o   56.180   2.7741   54.233   2.4769   58.126   4.9647 -3.893013 5.548283 
1 1 1   -3   23    6 o   34.026   2.2740   32.958   3.1774   35.093   3.2540 -2.134270 4.548045 
1 1 1   -3   23    7 f   20.848   4.2289   22.150   4.5614   19.547   7.1225 2.603033 8.457895 
1 1 1   -3   23    8 f   29.764   3.9397   31.929   3.6606   27.599   6.9775 4.329721 7.879462 
1 1 1   -3   23    9 o   21.207   4.3143   22.331   4.6250   20.083   7.2844 2.247807 8.628604 
1 1 1   -3   23   10 o   33.488   2.3511   34.774   3.2890   32.202   3.3604 2.572369 4.702125 
1 1 1   -3   23   11 o   33.093   2.3413   35.437   2.7230   30.749   3.8095 4.687889 4.682645 
1 1 1   -3   23   12 o   53.725   2.9984   53.989   2.7957   53.462   5.3053 0.5268250 5.996887 
1 1 1   -3   23   13 o   49.050   2.4907   49.050   2.4907  ?   ?       ?      ? 
1 1 1   -3   23   14 o   52.623   2.9422   52.623   2.9422  ?   ?       ?      ? 
1 1 1   -3   23   15 o   44.667   2.9244   44.667   2.9244  ?   ?       ?      ? 
1 1 1   -3   23   16 o   53.709   2.3971   53.709   2.3971  ?   ?       ?      ? 
1 1 1   -3   23   17 o   21.697   4.8208   21.697   4.8208  ?   ?       ?      ? 
1 1 1   -3   23   18 o   28.634   4.1227   28.634   4.1227  ?   ?       ?      ? 
1 1 1   -3   23   19 o   32.225   2.9829   32.225   2.9829  ?   ?       ?      ? 
1 1 1   -3   23   20 o   62.848   2.9762   62.848   2.9762  ?   ?       ?      ? 
1 1 1   -3   23   21 o   42.326   3.5352   42.326   3.5352  ?   ?       ?      ? 
1 1 1   -3   23   22 o   15.580   5.7070   15.580   5.7070  ?   ?       ?      ? 
1 1 1   -3   23   23 f   13.218   5.4670   13.218   5.4670  ?   ?       ?      ? 
1 1 1   -3   23   24 o   24.772   4.6411   25.182   5.0438   24.362   7.7923 0.8195934 9.282205 
1 1 1   -3   23   25 o   15.491   4.5302   13.615   5.4505   17.366   7.2377 -3.751593 9.060483 
1 1 1   -3   23   26 o   22.707   3.9511   24.532   5.3559   20.882   5.8103 3.649605 7.902203 
1 1 1   -3   24    1 o   22.850   3.4625   27.534   4.1924   18.166   5.5117 9.367922 6.924958 
1 1 1   -3   24    2 o   33.679   3.5155   33.136   3.1847   34.221   6.2683 -1.084995 7.030983 
1 1 1   -3   24    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   24    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   24    5 o   38.247   2.2866   42.200   2.5371   34.295   3.8050 7.904495 4.573251 
1 1 1   -3   24    6 o   19.679   4.7503   20.773   6.3651   18.584   7.0531 2.189322 9.500614 
1 1 1   -3   24    7 o   11.183   3.3609   11.706   4.7896   10.660   4.7163 1.046080 6.721900 
1 1 1   -3   24    8 o   16.023   4.2714   11.191   4.5353   20.855   7.2396 -9.663559 8.542846 
1 1 1   -3   24    9 o   16.419   4.4548   13.405   5.2119   19.432   7.2261 -6.027265 8.909570 
1 1 1   -3   24   10 o   12.432   3.4441   10.914   4.4488   13.949   5.2588 -3.034628 6.888205 
1 1 1   -3   24   11 o   15.423   3.8325   17.300   5.5322   13.545   5.3055 3.754450 7.665098 
1 1 1   -3   24   12 o   21.050   4.3691   21.364   4.4757   20.736   7.5048 0.6274357 8.738114 
1 1 1   -3   24   13 o   31.769   3.7112   31.769   3.7112  ?   ?       ?      ? 
1 1 1   -3   24   14 o   51.916   2.5266   51.916   2.5266  ?   ?       ?      ? 
1 1 1   -3   24   15 o   47.766   2.9621   47.766   2.9621  ?   ?       ?      ? 
1 1 1   -3   24   16 o   32.843   3.5188   32.843   3.5188  ?   ?       ?      ? 
1 1 1   -3   24   17 o   11.890   4.7643   11.890   4.7643  ?   ?       ?      ? 
1 1 1   -3   24   18 f   35.483   3.9816   35.483   3.9816  ?   ?       ?      ? 
1 1 1   -3   24   19 o   23.160   5.1173   23.160   5.1173  ?   ?       ?      ? 
1 1 1   -3   24   20 f   24.230   5.0471   24.230   5.0471  ?   ?       ?      ? 
1 1 1   -3   24   21 o   25.393   5.0653   25.393   5.0653  ?   ?       ?      ? 
1 1 1   -3   24   22 o   24.114   5.1461   24.114   5.1461  ?   ?       ?      ? 
1 1 1   -3   24   23 o   15.293   5.8531   15.293   5.8531  ?   ?       ?      ? 
1 1 1   -3   24   24 o   17.524   6.0117   17.524   6.0117  ?   ?       ?      ? 
1 1 1   -3   25    1 o   41.997   3.0727   39.656   2.8282   44.337   5.4559 -4.680908 6.145396 
1 1 1   -3   25    2 o   14.832   3.7006   17.324   5.3636   12.341   5.1001 4.983018 7.401285 
1 1 1   -3   25    3 o   26.392   4.3969   25.953   5.1128   26.831   7.1547 -0.8779526 8.793784 
1 1 1   -3   25    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   25    5 o   28.708   3.9844   30.502   3.4501   26.913   7.1833 3.589682 7.968871 
1 1 1   -3   25    6 o   18.939   3.4224   19.099   4.3014   18.779   5.3244 0.3204098 6.844827 
1 1 1   -3   25    7 o   27.850   4.5068   28.242   5.7286   27.457   6.9589 0.7856388 9.013504 
1 1 1   -3   25    8 o   15.107   3.6186   16.240   4.8269   13.974   5.3924 2.266034 7.237155 
1 1 1   -3   25    9 o   17.469   4.3918   17.474   5.1318   17.465   7.1286 0.8981705E-02 8.783669 
1 1 1   -3   25   10 o   23.214   4.3630   17.045   5.0304   29.384   7.1302 -12.33917 8.726087 
1 1 1   -3   25   11 o   12.068   3.6144   13.436   5.4208   10.699   4.7821 2.737664 7.228706 
1 1 1   -3   25   12 o   15.238   4.2391   14.777   5.0478   15.698   6.8117 -0.9208326 8.478182 
1 1 1   -3   25   13 o   13.542   5.2624   13.542   5.2624  ?   ?       ?      ? 
1 1 1   -3   25   14 o   26.557   4.1597   26.557   4.1597  ?   ?       ?      ? 
1 1 1   -3   25   15 o   15.181   5.0395   15.181   5.0395  ?   ?       ?      ? 
1 1 1   -3   25   16 o   15.940   6.2924   15.940   6.2924  ?   ?       ?      ? 
1 1 1   -3   25   17 o   15.890   5.4988   15.890   5.4988  ?   ?       ?      ? 
1 1 1   -3   25   18 o   31.912   3.9465   31.912   3.9465  ?   ?       ?      ? 
1 1 1   -3   25   19 o   45.207   2.6061   45.207   2.6061  ?   ?       ?      ? 
1 1 1   -3   25   20 o   29.268   3.8516   29.268   3.8516  ?   ?       ?      ? 
1 1 1   -3   25   21 o   34.509   4.2924   34.509   4.2924  ?   ?       ?      ? 
1 1 1   -3   25   22 o   36.924   3.8393   36.924   3.8393  ?   ?       ?      ? 
1 1 1   -3   26    1 o   16.884   4.5493   17.111   5.8740   16.657   6.9485 0.4545650 9.098631 
1 1 1   -3   26    2 o   13.532   4.1892   11.985   5.0777   15.078   6.6644 -3.092940 8.378384 
1 1 1   -3   26    3 o   33.591   2.6432   32.452   3.6273   34.729   3.8456 -2.276154 5.286420 
1 1 1   -3   26    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   26    5 o   16.825   3.8316   19.918   5.3689   13.732   5.4681 6.186334 7.663218 
1 1 1   -3   26    6 o   19.401   4.4198   18.913   4.9438   19.889   7.3277 -0.9760456 8.839503 
1 1 1   -3   26    7 o   22.657   3.3793   28.001   3.9665   17.314   5.4722 10.68738 6.758502 
1 1 1   -3   26    8 o   14.792   4.2452   12.965   4.8731   16.620   6.9528 -3.654429 8.490458 
1 1 1   -3   26    9 o   18.256   3.8254   18.932   5.1517   17.581   5.6564 1.350849 7.650757 
1 1 1   -3   26   10 o   13.101   4.0767   10.864   4.6560   15.338   6.6931 -4.474165 8.153309 
1 1 1   -3   26   11 o   16.088   3.9971   14.569   5.4316   17.608   5.8655 -3.038453 7.994148 
1 1 1   -3   26   12 o   20.196   4.4147   22.263   5.0030   18.129   7.2751 4.134087 8.829381 
1 1 1   -3   26   13 o   9.1380   4.1611   9.1380   4.1611  ?   ?       ?      ? 
1 1 1   -3   26   14 o   10.728   4.7998   10.728   4.7998  ?   ?       ?      ? 
1 1 1   -3   26   15 o   38.075   3.5228   38.075   3.5228  ?   ?       ?      ? 
1 1 1   -3   26   16 o   15.560   5.1762   15.560   5.1762  ?   ?       ?      ? 
1 1 1   -3   26   17 o   23.579   4.3249   23.579   4.3249  ?   ?       ?      ? 
1 1 1   -3   26   18 o   14.810   5.5450   14.810   5.5450  ?   ?       ?      ? 
1 1 1   -3   26   19 o   16.686   5.6009   16.686   5.6009  ?   ?       ?      ? 
1 1 1   -3   26   20 o   24.800   4.8357   24.800   4.8357  ?   ?       ?      ? 
1 1 1   -3   27    1 f   13.747   4.0823   14.612   5.4853   12.882   6.0475 1.729717 8.164606 
1 1 1   -3   27    2 o   14.580   4.4396   12.842   5.5415   16.317   6.9377 -3.475224 8.879151 
1 1 1   -3   27    3 o   13.702   4.1400   13.556   5.3684   13.848   6.3038 -0.2922430 8.279943 
1 1 1   -3   27    4 o   15.045   6.2180   15.045   6.2180  ?   ?       ?      ? 
1 1 1   -3   27    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   27    6 o   15.971   4.1165   17.761   5.1732   14.182   6.4047 3.579224 8.232986 
1 1 1   -3   27    7 o   13.861   4.2101   12.601   5.1652   15.120   6.6499 -2.518847 8.420198 
1 1 1   -3   27    8 o   17.284   4.3071   17.625   4.9211   16.944   7.0702 0.6802044 8.614282 
1 1 1   -3   27    9 o   18.425   4.5379   19.450   5.5845   17.400   7.1542 2.049978 9.075728 
1 1 1   -3   27   10 o   16.525   4.5908   13.667   5.3723   19.383   7.4457 -5.716453 9.181506 
1 1 1   -3   27   11 o   14.455   4.2196   13.785   5.1469   15.125   6.6881 -1.339452 8.439258 
1 1 1   -3   27   12 o   12.314   3.9391   11.516   4.9238   13.111   6.1501 -1.594780 7.878291 
1 1 1   -3   27   13 o   13.544   5.1147   13.544   5.1147  ?   ?       ?      ? 
1 1 1   -3   27   14 o   12.230   4.9928   12.230   4.9928  ?   ?       ?      ? 
1 1 1   -3   27   15 o   16.233   6.5044   16.233   6.5044  ?   ?       ?      ? 
1 1 1   -3   27   16 o   14.161   5.4311   14.161   5.4311  ?   ?       ?      ? 
1 1 1   -3   27   17 o   9.4605   4.4530   9.4605   4.4530  ?   ?       ?      ? 
1 1 1   -3   28    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   28    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -3   28    8 o   24.894   3.9015   22.992   6.0503   26.795   4.9275 -3.803314 7.803017 
1 1 1   -3   28    9 o   17.618   4.8341   19.476   6.8094   15.760   6.8634 3.715807 9.668252 
1 1 1   -3   28   10 o   12.276   3.6462   11.551   5.0104   13.001   5.2987 -1.450281 7.292439 
1 1 1   -3   28   11 o   12.203   3.9372   11.022   4.7732   13.383   6.2628 -2.361531 7.874391 
1 1 1   -3   28   12 o   22.161   4.0325   23.265   5.5776   21.058   5.8254 2.207321 8.065009 
1 1 1   -2  -29    1 o   11.788   3.8215   11.832   5.6666   11.744   5.1290 0.8768463E-01 7.643067 
1 1 1   -2  -28    1 o   31.415   2.8469   31.274   4.3560   31.557   3.6665 -0.2837162 5.693724 
1 1 1   -2  -28    2 o   29.084   4.3020   29.057   7.2452   29.110   4.6408 -0.5295372E-01 8.604075 
1 1 1   -2  -28    3 o   19.665   4.6085   19.039   7.2787   20.290   5.6545 -1.251181 9.217037 
1 1 1   -2  -28    4 o   13.405   4.1053   14.476   6.4508   12.335   5.0794 2.141912 8.210526 
1 1 1   -2  -27    1 o   15.822   4.3498   19.464   7.1309   12.179   4.9833 7.284463 8.699607 
1 1 1   -2  -27    2 o   12.583   3.7159   12.906   5.4240   12.260   5.0806 0.6457520 7.431818 
1 1 1   -2  -27    3 o   14.880   4.3951   18.159   7.1556   11.601   5.1054 6.557641 8.790209 
1 1 1   -2  -27    4 o   17.931   4.4138   16.341   6.8821   19.521   5.5283 -3.179497 8.827527 
1 1 1   -2  -27    5 o   15.019   4.1082   13.130   6.0592   16.908   5.5492 -3.777972 8.216314 
1 1 1   -2  -27    6 o   22.041   5.2191   20.253   7.8929   23.828   6.8308 -3.574430 10.43824 
1 1 1   -2  -27    7 o   40.274   4.8073   45.836   6.3317   34.711   7.2353 11.12522 9.614525 
1 1 1   -2  -26    1 o   23.757   4.4431   26.924   6.8714   20.591   5.6345 6.333313 8.886150 
1 1 1   -2  -26    2 o   17.821   4.4851   18.738   7.1346   16.903   5.4369 1.834593 8.970118 
1 1 1   -2  -26    3 o   14.384   3.8270   14.769   5.6412   13.999   5.1732 0.7695837 7.654063 
1 1 1   -2  -26    4 f   18.308   4.4969   22.220   7.2948   14.396   5.2605 7.823916 8.993710 
1 1 1   -2  -26    5 o   36.547   3.9570   37.524   5.4849   35.569   5.7052 1.955120 7.914085 
1 1 1   -2  -26    6 o   44.217   4.4930   45.177   5.9056   43.257   6.7727 1.920586 8.985913 
1 1 1   -2  -26    7 o   24.905   5.7613   28.750   8.0480   21.060   8.2461 7.690178 11.52255 
1 1 1   -2  -26    8 o   17.911   5.4965   18.174   7.4914   17.648   8.0452 0.5267754 10.99299 
1 1 1   -2  -26    9 o   25.501   5.4666   27.406   8.0996   23.596   7.3439 3.810518 10.93329 
1 1 1   -2  -25    1 o   33.278   3.2651   35.818   5.3859   30.738   3.6926 5.080458 6.530143 
1 1 1   -2  -25    2 o   13.188   4.0581   15.712   6.6140   10.664   4.7040 5.048288 8.116157 
1 1 1   -2  -25    3 o   27.766   4.0278   25.551   7.0696   29.982   3.8619 -4.431089 8.055634 
1 1 1   -2  -25    4 o   16.211   4.6696   15.182   5.5859   17.241   7.4846 -2.058782 9.339258 
1 1 1   -2  -25    5 o   17.523   5.0821   18.813   7.0632   16.233   7.3089 2.580704 10.16412 
1 1 1   -2  -25    6 o   25.790   5.2456   30.375   6.3141   21.204   8.3784 9.170919 10.49117 
1 1 1   -2  -25    7 o   19.927   5.4627   17.342   7.2585   22.512   8.1658 -5.170723 10.92548 
1 1 1   -2  -25    8 o   29.779   5.0374   30.117   7.8654   29.441   6.2957 0.6754665 10.07474 
1 1 1   -2  -25    9 o   13.431   4.4008   13.858   6.4650   13.005   5.9725 0.8534594 8.801514 
1 1 1   -2  -25   10 f   20.773   5.4002   20.709   7.9096   20.836   7.3542 -0.1277905 10.80034 
1 1 1   -2  -25   11 f   19.685   5.7700   20.973   7.9539   18.398   8.3611 2.574617 11.54000 
1 1 1   -2  -24    1 o   80.441   2.4129   79.916   3.9935   80.967   2.7095 -1.050896 4.825889 
1 1 1   -2  -24    2 o   38.652   3.1210   35.090   5.6427   42.213   2.6686 -7.123302 6.241937 
1 1 1   -2  -24    3 o   29.314   4.3674   36.442   5.5569   22.186   6.7394 14.25601 8.734859 
1 1 1   -2  -24    4 o   36.491   3.0924   36.590   3.5544   36.391   5.0615 0.1990242 6.184826 
1 1 1   -2  -24    5 o   26.553   4.7300   27.149   6.6869   25.957   6.6915 1.192432 9.459968 
1 1 1   -2  -24    6 o   17.861   4.6702   21.784   7.0973   13.938   6.0724 7.846690 9.340492 
1 1 1   -2  -24    7 f   28.826   4.7546   26.318   7.5356   31.334   5.8000 -5.015612 9.509231 
1 1 1   -2  -24    8 o   27.585   5.1301   28.469   7.6767   26.702   6.8073 1.766321 10.26014 
1 1 1   -2  -24    9 o   18.216   5.0901   19.162   7.5698   17.271   6.8069 1.891235 10.18014 
1 1 1   -2  -24   10 f   23.796   6.2319   20.139   7.8721   27.454   9.6632 -7.315418 12.46383 
1 1 1   -2  -24   11 o   23.386   6.2210   23.245   8.1170   23.527   9.4295 -0.2813358 12.44195 
1 1 1   -2  -24   12 o   18.448   5.7063   17.238   7.3585   19.658   8.7235 -2.420107 11.41259 
1 1 1   -2  -24   13 o   18.916   5.8757   16.374   7.1844   21.458   9.2995 -5.083138 11.75141 
1 1 1   -2  -23    1 f   69.477   1.9816   70.011   3.2952   68.943   2.2018 1.067535 3.963135 
1 1 1   -2  -23    2 o   12.460   3.3999   12.069   5.0476   12.850   4.5560 -0.7810278 6.799723 
1 1 1   -2  -23    3 o   32.483   4.6865   34.519   5.3375   30.447   7.7048 4.072866 9.373027 
1 1 1   -2  -23    4 o   28.496   4.4067   26.126   4.3284   30.866   7.6773 -4.740732 8.813375 
1 1 1   -2  -23    5 o   39.200   4.1415   37.616   5.2117   40.784   6.4380 -3.168510 8.283081 
1 1 1   -2  -23    6 o   27.872   5.3158   26.288   6.7264   29.457   8.2333 -3.169767 10.63164 
1 1 1   -2  -23    7 o   33.857   4.8466   32.759   5.9967   34.955   7.6156 -2.196083 9.693165 
1 1 1   -2  -23    8 o   34.065   4.6333   31.106   3.7790   37.024   8.4610 -5.917496 9.266593 
1 1 1   -2  -23    9 o   30.691   5.0056   29.857   3.8099   31.524   9.2580 -1.666685 10.01126 
1 1 1   -2  -23   10 o   19.122   4.8276   20.711   5.4457   17.534   7.9729 3.177071 9.655225 
1 1 1   -2  -23   11 o   14.752   4.6821   12.766   5.2446   16.738   7.7577 -3.971571 9.364143 
1 1 1   -2  -23   12 o   13.947   4.7184   9.5586   4.4437   18.336   8.3250 -8.777061 9.436765 
1 1 1   -2  -23   13 o   23.893   6.3667   21.896   7.9251   25.889   9.9666 -3.993507 12.73344 
1 1 1   -2  -23   14 o   28.090   6.3973   28.400   7.6525   27.781   10.254 0.6189823 12.79461 
1 1 1   -2  -23   15 f   18.396   5.2417   19.323   7.5425   17.470   7.2810 1.853233 10.48339 
1 1 1   -2  -22    1 o   41.957   2.0604   40.185   3.4440   43.728   2.2626 -3.542877 4.120723 
1 1 1   -2  -22    2 o   34.963   2.5869   35.314   3.5155   34.611   3.7960 0.7025681 5.173818 
1 1 1   -2  -22    3 o   48.240   2.3545   46.492   3.1440   49.988   3.5058 -3.496666 4.709068 
1 1 1   -2  -22    4 o   47.040   2.5680   48.978   3.2078   45.102   4.0111 3.876392 5.136092 
1 1 1   -2  -22    5 o   46.454   2.5706   47.327   3.1244   45.580   4.0829 1.747250 5.141248 
1 1 1   -2  -22    6 o   20.701   3.8914   22.123   5.0498   19.279   5.9220 2.843912 7.782712 
1 1 1   -2  -22    7 o   22.618   5.4311   23.151   7.1741   22.086   8.1561 1.065058 10.86229 
1 1 1   -2  -22    8 o   30.301   4.6615   33.067   3.6969   27.535   8.5587 5.532824 9.322976 
1 1 1   -2  -22    9 o   29.163   5.9676   26.580   7.6897   31.747   9.1278 -5.167046 11.93514 
1 1 1   -2  -22   10 o   23.063   5.8745   23.229   7.7048   22.897   8.8699 0.3312740 11.74895 
1 1 1   -2  -22   11 o   17.536   5.2934   18.687   7.3527   16.384   7.6169 2.302992 10.58676 
1 1 1   -2  -22   12 o   19.312   5.7054   17.265   7.1691   21.358   8.8775 -4.092140 11.41080 
1 1 1   -2  -22   13 o   23.079   6.0425   23.508   7.7029   22.650   9.3119 0.8584251 12.08498 
1 1 1   -2  -22   14 o   19.175   5.2302   18.225   5.5288   20.125   8.8800 -1.899755 10.46048 
1 1 1   -2  -22   15 o   19.006   5.3431   17.959   5.8404   20.053   8.9489 -2.094200 10.68615 
1 1 1   -2  -22   16 o   14.664   4.8550   14.890   6.6668   14.438   7.0597 0.4526224 9.710061 
1 1 1   -2  -21    1 o   59.636   1.8506   58.322   2.9529   60.950   2.2313 -2.628197 3.701108 
1 1 1   -2  -21    2 o   31.105   2.9279   32.190   3.6727   30.019   4.5608 2.171566 5.855768 
1 1 1   -2  -21    3 o   29.128   2.9674   30.502   3.9138   27.753   4.4614 2.748890 5.934748 
1 1 1   -2  -21    4 o   34.898   2.6226   33.633   3.6885   36.163   3.7292 -2.530045 5.245186 
1 1 1   -2  -21    5 o   27.585   3.3387   25.659   4.6190   29.512   4.8222 -3.852358 6.677483 
1 1 1   -2  -21    6 o   23.529   3.7140   26.659   4.1803   20.399   6.1401 6.259470 7.428089 
1 1 1   -2  -21    7 o   53.335   2.2390   50.984   3.0555   55.687   3.2736 -4.702740 4.477961 
1 1 1   -2  -21    8 o   67.511   2.3839   63.317   3.6430   71.704   3.0756 -8.387287 4.767709 
1 1 1   -2  -21    9 o   27.025   4.3574   21.426   6.0586   32.624   6.2643 -11.19822 8.714852 
1 1 1   -2  -21   10 o   37.084   5.2561   34.451   6.4089   39.717   8.3325 -5.266312 10.51215 
1 1 1   -2  -21   11 f   50.935   4.5569   46.757   5.5157   55.113   7.2552 -8.356052 9.113777 
1 1 1   -2  -21   12 o   37.711   4.1227   38.167   6.0439   37.256   5.6086 0.9114151 8.245343 
1 1 1   -2  -21   13 o   20.364   5.1553   19.977   7.4323   20.751   7.1462 -0.7744827 10.31053 
1 1 1   -2  -21   14 o   45.134   3.9420   45.559   5.5836   44.710   5.5662 0.8492355 7.884082 
1 1 1   -2  -21   15 o   16.365   4.9096   16.536   7.0197   16.194   6.8658 0.3418808 9.819121 
1 1 1   -2  -21   16 o   14.298   4.4697   14.912   6.6697   13.685   5.9521 1.226932 8.939338 
1 1 1   -2  -21   17 o   18.395   4.8657   19.788   5.7038   17.001   7.8847 2.787014 9.731473 
1 1 1   -2  -21   18 o   18.220   5.4582   19.993   7.6446   16.446   7.7927 3.546871 10.91635 
1 1 1   -2  -20    1 o  108.006   3.4796  108.216   4.7558  107.796   5.0806 0.4199905 6.959129 
1 1 1   -2  -20    2 o  161.589   4.7745  161.306   7.0723  161.872   6.4160 -0.5656433 9.548936 
1 1 1   -2  -20    3 o   27.129   3.1550   27.577   3.6151   26.682   5.1718 0.8955898 6.310034 
1 1 1   -2  -20    4 o  118.130   4.0615  118.528   5.6145  117.733   5.8702 0.7945099 8.122900 
1 1 1   -2  -20    5 o  107.510   3.4610  108.222   4.9795  106.799   4.8082 1.422394 6.921961 
1 1 1   -2  -20    6 o   72.916   2.6839   70.526   3.7707   75.306   3.8202 -4.780342 5.367706 
1 1 1   -2  -20    7 o   76.155   3.0330   76.607   3.9358   75.703   4.6159 0.9039078 6.066010 
1 1 1   -2  -20    8 o   13.299   3.7724   14.504   5.4400   12.093   5.2279 2.411182 7.544809 
1 1 1   -2  -20    9 o   49.381   2.7856   48.780   3.3559   49.983   4.4470 -1.203136 5.571135 
1 1 1   -2  -20   10 o   14.591   4.2836   11.995   5.0083   17.187   6.9510 -5.192444 8.567290 
1 1 1   -2  -20   11 f   16.631   4.3152   19.694   6.3736   13.568   5.8190 6.125925 8.630380 
1 1 1   -2  -20   12 o   21.056   4.4439   16.305   6.2393   25.808   6.3295 -9.502501 8.887731 
1 1 1   -2  -20   13 o   17.602   4.8757   16.257   6.8707   18.948   6.9199 -2.690773 9.751492 
1 1 1   -2  -20   14 o   29.894   3.9368   31.350   3.7239   28.438   6.9373 2.911251 7.873620 
1 1 1   -2  -20   15 f   31.225   4.2242   32.461   3.8702   29.989   7.5097 2.471931 8.448357 
1 1 1   -2  -20   16 o   19.403   4.9938   20.881   7.5869   17.925   6.4956 2.956589 9.987691 
1 1 1   -2  -20   17 o   15.365   4.6800   15.777   6.9524   14.953   6.2671 0.8243475 9.360097 
1 1 1   -2  -20   18 o   13.426   4.3548   13.058   6.2091   13.793   6.1076 -0.7346296 8.709511 
1 1 1   -2  -20   19 o   14.343   4.5752   14.661   6.6903   14.025   6.2426 0.6360731 9.150434 
1 1 1   -2  -19    1 o  158.125   4.8362  157.146   7.3377  159.105   6.3019 -1.958237 9.672390 
1 1 1   -2  -19    2 o   46.437   2.1603   46.452   2.9494   46.421   3.1573 0.3121567E-01 4.320595 
1 1 1   -2  -19    3 o   89.601   2.6265   89.474   3.6695   89.728   3.7587 -0.2539139 5.252943 
1 1 1   -2  -19    4 o   50.016   2.3273   49.307   3.3194   50.725   3.2630 -1.417839 4.654649 
1 1 1   -2  -19    5 o  116.562   3.6891  116.228   5.2353  116.895   5.1990 -0.6664658 7.378185 
1 1 1   -2  -19    6 o   44.948   2.2760   43.311   2.9501   46.586   3.4666 -3.274632 4.551950 
1 1 1   -2  -19    7 o   90.009   2.8885   89.693   3.9179   90.324   4.2453 -0.6310425 5.776948 
1 1 1   -2  -19    8 o   79.580   2.6360   81.149   3.9849   78.010   3.4519 3.139519 5.272054 
1 1 1   -2  -19    9 o   42.093   2.2853   44.108   3.1706   40.078   3.2920 4.030014 4.570583 
1 1 1   -2  -19   10 o   26.112   4.1594   22.503   6.2122   29.722   5.5326 -7.218971 8.318720 
1 1 1   -2  -19   11 o   22.935   4.5550   19.354   6.3614   26.515   6.5211 -7.160954 9.109965 
1 1 1   -2  -19   12 o   55.210   2.8455   55.370   4.0797   55.049   3.9678 0.3205261 5.690994 
1 1 1   -2  -19   13 o   21.599   4.7876   21.629   6.4590   21.569   7.0687 0.5945587E-01 9.575263 
1 1 1   -2  -19   14 o   20.380   4.5233   25.076   6.1182   15.684   6.6640 9.392485 9.046629 
1 1 1   -2  -19   15 o   20.224   5.8468   16.822   7.0943   23.626   9.2959 -6.803497 11.69369 
1 1 1   -2  -19   16 o   18.518   5.5524   15.201   6.7841   21.836   8.7916 -6.634860 11.10477 
1 1 1   -2  -19   17 o   20.740   5.8708   18.392   7.4641   23.088   9.0639 -4.695894 11.74169 
1 1 1   -2  -19   18 o   16.536   4.8807   15.464   5.5544   17.608   8.0270 -2.143912 9.761326 
1 1 1   -2  -19   19 o   20.049   5.8255   20.431   7.8415   19.667   8.6173 0.7635880 11.65102 
1 1 1   -2  -19   20 o   15.974   4.2891   15.663   5.6674   16.285   6.4396 -0.6217995 8.578295 
1 1 1   -2  -18    1 o   82.553   2.6287   81.107   3.4471   83.999   3.9696 -2.892342 5.257377 
1 1 1   -2  -18    2 f   76.483   2.4515   73.353   3.3332   79.613   3.5958 -6.260010 4.903018 
1 1 1   -2  -18    3 o  118.346   4.4715  124.374   5.8464  112.319   6.7674 12.05460 8.943023 
1 1 1   -2  -18    4 o   82.941   2.7053   83.860   4.0309   82.022   3.6094 1.838860 5.410699 
1 1 1   -2  -18    5 o  132.428   4.3136  137.560   5.5755  127.296   6.5834 10.26424 8.627129 
1 1 1   -2  -18    6 o   91.179   2.8795   91.932   3.9524   90.426   4.1887 1.505318 5.759053 
1 1 1   -2  -18    7 o   19.646   4.0228   19.544   5.5013   19.747   5.8710 -0.2028942 8.045662 
1 1 1   -2  -18    8 o   51.479   2.2606   51.699   3.2915   51.259   3.0995 0.4391441 4.521132 
1 1 1   -2  -18    9 o   30.981   3.0591   28.155   4.0860   33.807   4.5538 -5.651999 6.118233 
1 1 1   -2  -18   10 o   61.131   2.9143   64.336   3.3223   57.926   4.7891 6.410141 5.828664 
1 1 1   -2  -18   11 o   54.598   3.0336   55.733   3.9606   53.462   4.5962 2.271515 6.067182 
1 1 1   -2  -18   12 o   41.245   3.1557   41.498   4.0984   40.993   4.7996 0.5055199 6.311314 
1 1 1   -2  -18   13 o   31.264   3.5746   30.706   4.8111   31.821   5.2880 -1.114689 7.149117 
1 1 1   -2  -18   14 o   28.417   4.0140   31.454   4.5714   25.380   6.5994 6.073576 8.028025 
1 1 1   -2  -18   15 o   28.846   4.1413   30.584   4.8266   27.109   6.7309 3.475435 8.282557 
1 1 1   -2  -18   16 o   22.558   4.4107   23.016   6.3076   22.101   6.1669 0.9145489 8.821352 
1 1 1   -2  -18   17 o   26.933   3.7995   31.382   3.5600   22.483   6.7135 8.898817 7.599031 
1 1 1   -2  -18   18 o   57.037   3.9834   65.015   5.8345   49.059   5.4250 15.95575 7.966893 
1 1 1   -2  -18   19 o   17.920   4.9106   15.489   6.9254   20.350   6.9638 -4.861426 9.821141 
1 1 1   -2  -18   20 o   24.303   4.1350   26.220   4.6738   22.386   6.8226 3.834202 8.269923 
1 1 1   -2  -18   21 o   13.925   4.4566   13.742   6.4493   14.108   6.1523 -0.3666086 8.913103 
1 1 1   -2  -17    1 o   66.391   2.2743   64.945   3.1702   67.838   3.2619 -2.892960 4.548621 
1 1 1   -2  -17    2 o   56.039   2.2702   54.145   3.2507   57.933   3.1700 -3.788258 4.540448 
1 1 1   -2  -17    3 o  193.877   6.1293  193.590   9.4584  194.165   7.7982 -0.5749664 12.25854 
1 1 1   -2  -17    4 o   58.620   2.4474   60.856   3.4452   56.384   3.4769 4.471451 4.894771 
1 1 1   -2  -17    5 o  107.686   3.4771  110.011   4.7219  105.360   5.1054 4.651222 6.954239 
1 1 1   -2  -17    6 o   71.901   2.4629   73.190   3.4301   70.613   3.5353 2.577530 4.925821 
1 1 1   -2  -17    7 o  165.938   4.8997  166.268   6.2573  165.608   7.5416 0.6601868 9.799460 
1 1 1   -2  -17    8 o   77.149   2.5211   76.031   3.6484   78.267   3.4803 -2.236046 5.042170 
1 1 1   -2  -17    9 o   84.972   3.1499   84.931   4.3679   85.014   4.5396 -0.8309174E-01 6.299733 
1 1 1   -2  -17   10 o   48.993   2.1575   49.424   3.0033   48.562   3.0983 0.8623085 4.315057 
1 1 1   -2  -17   11 o   40.087   2.9696   40.344   4.4869   39.831   3.8914 0.5132561 5.939281 
1 1 1   -2  -17   12 o   36.748   2.8196   41.507   3.0438   31.989   4.7472 9.517944 5.639183 
1 1 1   -2  -17   13 o   29.272   3.8795   27.827   5.1074   30.718   5.8410 -2.890930 7.759071 
1 1 1   -2  -17   14 o   45.197   2.8641   41.026   4.1380   49.368   3.9610 -8.341934 5.728202 
1 1 1   -2  -17   15 o   39.345   3.0893   42.180   3.9999   36.510   4.7091 5.669914 6.178548 
1 1 1   -2  -17   16 o   20.368   4.0862   19.769   5.0348   20.968   6.4374 -1.199558 8.172499 
1 1 1   -2  -17   17 o   54.496   3.0821   55.727   4.1954   53.266   4.5162 2.461323 6.164167 
1 1 1   -2  -17   18 o   61.223   2.9813   62.242   3.9111   60.203   4.5006 2.039402 5.962592 
1 1 1   -2  -17   19 o   13.472   4.3211   14.493   6.6323   12.451   5.5409 2.041713 8.642286 
1 1 1   -2  -17   20 o   13.491   4.3383   14.224   6.5718   12.759   5.6651 1.465523 8.676539 
1 1 1   -2  -17   21 o   15.368   4.6039   17.991   7.2817   12.745   5.6355 5.245888 9.207710 
1 1 1   -2  -17   22 o   15.190   4.6012   15.769   6.8710   14.611   6.1217 1.157641 9.202455 
1 1 1   -2  -16    1 o  122.424   4.1154  124.638   5.9414  120.211   5.6961 4.427185 8.230779 
1 1 1   -2  -16    2 o   17.638   3.2468   21.205   4.6638   14.072   4.5185 7.133574 6.493685 
1 1 1   -2  -16    3 f   86.638   2.9678   87.089   4.2917   86.187   4.1003 0.9014511 5.935614 
1 1 1   -2  -16    4 o  116.284   3.6925  115.988   5.6650  116.580   4.7379 -0.5917816 7.385098 
1 1 1   -2  -16    5 o  176.235   6.1231  177.447   8.6978  175.024   8.6207 2.422241 12.24617 
1 1 1   -2  -16    6 o  126.712   4.1103  125.850   5.9699  127.575   5.6513 -1.724945 8.220551 
1 1 1   -2  -16    7 o   52.014   2.1790   51.501   2.9890   52.526   3.1714 -1.025089 4.357948 
1 1 1   -2  -16    8 f  105.281   3.4029  105.425   4.9807  105.137   4.6380 0.2879639 6.805772 
1 1 1   -2  -16    9 o  169.310   5.2431  168.042   7.9032  170.578   6.8919 -2.535248 10.48613 
1 1 1   -2  -16   10 o   94.540   3.0766   95.028   4.4812   94.051   4.2166 0.9770660 6.153176 
1 1 1   -2  -16   11 f   70.111   2.8352   70.364   3.2874   69.859   4.6202 0.5047455 5.670430 
1 1 1   -2  -16   12 o   91.309   3.4193   90.269   5.2123   92.350   4.4270 -2.080521 6.838624 
1 1 1   -2  -16   13 o   29.259   3.4189   30.104   3.5151   28.413   5.8652 1.691679 6.837828 
1 1 1   -2  -16   14 o   64.366   2.6956   63.759   3.3363   64.973   4.2349 -1.213825 5.391196 
1 1 1   -2  -16   15 o   56.118   2.4498   54.888   3.1494   57.348   3.7534 -2.460094 4.899662 
1 1 1   -2  -16   16 o   37.037   2.7830   36.423   3.5175   37.651   4.3135 -1.228130 5.565932 
1 1 1   -2  -16   17 o   81.935   3.5831   83.915   4.9763   79.955   5.1567 3.960526 7.166255 
1 1 1   -2  -16   18 o   17.393   4.4415   15.911   6.1669   18.875   6.3935 -2.964575 8.882955 
1 1 1   -2  -16   19 o   29.866   3.8343   32.480   4.8659   27.252   5.9270 5.228149 7.668540 
1 1 1   -2  -16   20 o   21.294   4.8077   23.981   6.9913   18.607   6.6014 5.374010 9.615423 
1 1 1   -2  -16   21 o   28.053   4.4914   31.370   6.0896   24.737   6.6035 6.632921 8.982742 
1 1 1   -2  -16   22 o   24.842   4.8887   27.731   6.7744   21.952   7.0501 5.778151 9.777337 
1 1 1   -2  -16   23 o   14.512   4.5243   14.354   6.3600   14.671   6.4365 -0.3175964 9.048678 
1 1 1   -2  -15    1 f  152.176   4.8733  152.941   7.4460  151.412   6.2893 1.528687 9.746647 
1 1 1   -2  -15    2 o  107.738   3.6030  108.669   5.0192  106.807   5.1706 1.861351 7.206073 
1 1 1   -2  -15    3 o   65.781   2.4515   67.349   3.4322   64.213   3.5013 3.135773 4.902987 
1 1 1   -2  -15    4 o  108.118   3.4336  109.492   4.3638  106.743   5.3024 2.748909 6.867156 
1 1 1   -2  -15    5 o   83.275   2.6882   85.029   3.3308   81.521   4.2204 3.507469 5.376482 
1 1 1   -2  -15    6 o   40.355   2.0302   41.905   2.2834   38.806   3.3575 3.099422 4.060368 
1 1 1   -2  -15    7 o   76.386   2.4608   76.514   3.1195   76.258   3.8068 0.2565536 4.921670 
1 1 1   -2  -15    8 o   24.095   3.1671   20.700   5.1424   27.490   3.6982 -6.790245 6.334135 
1 1 1   -2  -15    9 o   33.291   2.5240   32.090   3.6449   34.492   3.4924 -2.401546 5.047990 
1 1 1   -2  -15   10 o   50.686   2.0689   50.590   2.8286   50.782   3.0200 -0.1919861 4.137777 
1 1 1   -2  -15   11 o  104.793   4.0139  116.865   4.7013   92.721   6.5071 24.14334 8.027781 
1 1 1   -2  -15   12 o   13.562   4.1623   12.667   5.5462   14.458   6.2079 -1.790608 8.324620 
1 1 1   -2  -15   13 o   52.776   2.3883   51.709   3.0501   53.843   3.6761 -2.133499 4.776654 
1 1 1   -2  -15   14 o   55.112   2.6368   57.908   2.9072   52.316   4.3998 5.592518 5.273561 
1 1 1   -2  -15   15 o   25.206   3.3123   27.159   3.8558   23.253   5.3869 3.905382 6.624622 
1 1 1   -2  -15   16 o   17.666   3.7913   17.813   4.7484   17.520   5.9117 0.2929325 7.582609 
1 1 1   -2  -15   17 o   32.840   3.5016   33.629   4.5412   32.050   5.3311 1.578449 7.003103 
1 1 1   -2  -15   18 o   62.291   2.9281   65.216   3.7767   59.367   4.4756 5.849457 5.856175 
1 1 1   -2  -15   19 o   42.030   3.1668   45.182   4.0230   38.877   4.8917 6.304516 6.333548 
1 1 1   -2  -15   20 o   20.519   4.4678   22.290   6.3109   18.749   6.3259 3.540926 8.935580 
1 1 1   -2  -15   21 o   11.307   3.6860   11.288   5.2514   11.326   5.1738 -0.3834534E-01 7.371981 
1 1 1   -2  -15   22 o   14.257   4.4585   13.351   6.0648   15.163   6.5368 -1.811636 8.916933 
1 1 1   -2  -15   23 o   16.981   5.1847   17.064   6.8640   16.899   7.7724 0.1650105 10.36940 
1 1 1   -2  -15   24 o   15.183   4.6186   17.470   7.0401   12.896   5.9800 4.573319 9.237121 
1 1 1   -2  -14    1 o  102.114   3.3255  101.714   4.3168  102.514   5.0598 -0.7999649 6.651012 
1 1 1   -2  -14    2 o   20.452   2.2958   19.398   3.1655   21.506   3.3261 -2.108566 4.591663 
1 1 1   -2  -14    3 o  128.509   4.0488  128.852   6.2196  128.166   5.1852 0.6858826 8.097549 
1 1 1   -2  -14    4 o  161.260   5.0428  158.028   6.2741  164.493   7.8966 -6.465347 10.08565 
1 1 1   -2  -14    5 o  226.370   6.7082  233.564   9.5653  219.177   9.4078 14.38643 13.41645 
1 1 1   -2  -14    6 o   82.169   2.5491   83.485   3.7456   80.854   3.4585 2.630600 5.098128 
1 1 1   -2  -14    7 o   22.809   2.9186   21.176   4.7451   24.441   3.3995 -3.265118 5.837160 
1 1 1   -2  -14    8 o   57.061   2.1516   56.837   2.9123   57.285   3.1680 -0.4477234 4.303219 
1 1 1   -2  -14    9 o   72.067   2.4911   71.863   3.6526   72.270   3.3883 -0.4062347 4.982193 
1 1 1   -2  -14   10 o   95.988   2.8016   93.584   3.9844   98.391   3.9394 -4.807068 5.603102 
1 1 1   -2  -14   11 o  134.075   4.0433  137.114   5.8312  131.036   5.6028 6.078491 8.086639 
1 1 1   -2  -14   12 o  134.680   5.0592  133.002   6.4055  136.358   7.8326 -3.355804 10.11832 
1 1 1   -2  -14   13 o   92.532   2.9922   92.808   4.0009   92.255   4.4503 0.5527954 5.984348 
1 1 1   -2  -14   14 o   42.444   2.9456   42.675   3.9250   42.212   4.3934 0.4627991 5.891281 
1 1 1   -2  -14   15 o   21.973   4.1317   23.471   5.8283   20.475   5.8579 2.995975 8.263428 
1 1 1   -2  -14   16 o   27.793   3.5587   26.288   5.5604   29.298   4.4429 -3.010521 7.117435 
1 1 1   -2  -14   17 o   16.043   3.8472   18.617   5.2403   13.469   5.6342 5.147644 7.694494 
1 1 1   -2  -14   18 o   35.750   3.0766   41.027   3.9863   30.473   4.6875 10.55368 6.153279 
1 1 1   -2  -14   19 f   32.403   3.6532   38.760   4.2941   26.045   5.9113 12.71518 7.306382 
1 1 1   -2  -14   20 o   46.469   2.9076   53.339   3.1560   39.598   4.8842 13.74096 5.815118 
1 1 1   -2  -14   21 o   15.744   4.3597   17.378   6.3497   14.110   5.9758 3.268075 8.719474 
1 1 1   -2  -14   22 o   21.544   4.4294   20.371   5.5633   22.718   6.8941 -2.347506 8.858851 
1 1 1   -2  -14   23 o   20.806   5.0768   19.667   7.2070   21.944   7.1522 -2.276957 10.15356 
1 1 1   -2  -14   24 o   18.924   5.5482   18.375   7.1219   19.473   8.5093 -1.098162 11.09637 
1 1 1   -2  -14   25 o   13.958   4.2702   13.969   5.6468   13.947   6.4072 0.2190399E-01 8.540364 
1 1 1   -2  -13    1 o  154.460   4.3870  159.327   5.8601  149.592   6.5302 9.734879 8.774081 
1 1 1   -2  -13    2 o   74.794   2.3629   73.730   2.9087   75.857   3.7246 -2.127167 4.725763 
1 1 1   -2  -13    3 o  177.041   5.9711  176.051   8.6210  178.031   8.2640 -1.980026 11.94223 
1 1 1   -2  -13    4 o   74.140   2.4828   75.194   3.3492   73.085   3.6660 2.109009 4.965557 
1 1 1   -2  -13    5 o   41.759   1.8195   40.959   2.4312   42.559   2.7078 -1.600067 3.639045 
1 1 1   -2  -13    6 o  181.262   5.6502  180.155   8.5331  182.370   7.4086 -2.214615 11.30046 
1 1 1   -2  -13    7 f  141.494   4.4385  140.240   6.1142  142.748   6.4355 -2.507996 8.876911 
1 1 1   -2  -13    8 o   82.872   2.6579   82.641   3.7608   83.103   3.7569 -0.4617157 5.315812 
1 1 1   -2  -13    9 o   82.466   2.7546   84.358   4.0419   80.573   3.7436 3.784927 5.509243 
1 1 1   -2  -13   10 o   44.125   2.0897   45.849   2.7859   42.402   3.1153 3.447033 4.179321 
1 1 1   -2  -13   11 o  101.046   2.9835  104.308   4.2401   97.783   4.1984 6.525368 5.966947 
1 1 1   -2  -13   12 o   64.278   2.1306   62.270   2.8065   66.286   3.2066 -4.016167 4.261277 
1 1 1   -2  -13   13 o   82.192   3.1756   81.973   4.7498   82.411   4.2162 -0.4377213 6.351158 
1 1 1   -2  -13   14 o   93.066   3.2075   92.500   4.8406   93.632   4.2096 -1.132294 6.414985 
1 1 1   -2  -13   15 o   53.349   2.6007   56.092   3.5375   50.606   3.8132 5.486507 5.201393 
1 1 1   -2  -13   16 o   61.492   3.0208   65.484   3.7134   57.499   4.7656 7.985191 6.041521 
1 1 1   -2  -13   17 o   41.013   2.8976   40.968   3.9696   41.058   4.2222 -0.9018326E-01 5.795203 
1 1 1   -2  -13   18 o   11.407   3.4623   10.161   4.4270   12.654   5.3246 -2.493045 6.924553 
1 1 1   -2  -13   19 o   44.277   2.7785   47.127   3.7702   41.426   4.0823 5.700127 5.556917 
1 1 1   -2  -13   20 o   51.982   2.8880   51.501   4.2998   52.463   3.8566 -0.9617424 5.775996 
1 1 1   -2  -13   21 o   33.051   3.5882   34.263   4.8913   31.839   5.2512 2.424551 7.176366 
1 1 1   -2  -13   22 o   23.894   3.9921   33.092   4.9373   14.696   6.2747 18.39621 7.984248 
1 1 1   -2  -13   23 o   36.720   3.6129   32.824   5.0148   40.616   5.2021 -7.791817 7.225717 
1 1 1   -2  -13   24 o   20.374   4.5817   20.811   5.6253   19.937   7.2335 0.8742867 9.163323 
1 1 1   -2  -13   25 o   15.620   4.3890   13.823   5.5988   17.417   6.7608 -3.594008 8.778092 
1 1 1   -2  -13   26 o   14.565   4.4782   16.106   6.6495   13.025   6.0001 3.081190 8.956380 
1 1 1   -2  -12    1 o  296.057   9.5873  294.042   13.662  298.073   13.454 -4.031494 19.17462 
1 1 1   -2  -12    2 o  222.317   7.5541  222.960   10.997  221.674   10.360 1.286896 15.10818 
1 1 1   -2  -12    3 o  345.366   11.235  348.664   14.377  342.067   17.269 6.597626 22.47060 
1 1 1   -2  -12    4 o  264.435   9.2292  265.608   13.055  263.262   13.049 2.345703 18.45833 
1 1 1   -2  -12    5 o  249.942   7.2359  250.682   10.246  249.203   10.220 1.478516 14.47178 
1 1 1   -2  -12    6 o  206.351   5.7924  208.587   7.8976  204.116   8.4756 4.470612 11.58481 
1 1 1   -2  -12    7 o   14.664   3.6431   15.784   5.2429   13.544   5.0597 2.240131 7.286157 
1 1 1   -2  -12    8 o  136.399   3.9845  136.805   5.6297  135.993   5.6402 0.8122711 7.969017 
1 1 1   -2  -12    9 o   33.803   2.2103   34.159   3.2383   33.447   3.0093 0.7127228 4.420677 
1 1 1   -2  -12   10 o   91.942   3.2106   91.662   4.4761   92.222   4.6038 -0.5602875 6.421134 
1 1 1   -2  -12   11 f  108.012   3.3924  107.725   4.4284  108.299   5.1404 -0.5745850 6.784862 
1 1 1   -2  -12   12 o   97.952   3.2287  102.153   4.6947   93.752   4.4338 8.400536 6.457441 
1 1 1   -2  -12   13 o   91.062   2.7814   88.490   4.1315   93.634   3.7248 -5.143410 5.562722 
1 1 1   -2  -12   14 o   55.739   2.1509   59.496   2.6568   51.983   3.3833 7.512684 4.301794 
1 1 1   -2  -12   15 o   90.211   2.7529   88.744   3.7776   91.678   4.0054 -2.933945 5.505745 
1 1 1   -2  -12   16 o  110.493   3.5128  108.559   5.1968  112.427   4.7280 -3.868729 7.025684 
1 1 1   -2  -12   17 o   69.552   2.8219   71.930   4.1430   67.174   3.8325 4.755814 5.643774 
1 1 1   -2  -12   18 o   44.062   2.8210   46.615   3.7258   41.510   4.2368 5.104736 5.641999 
1 1 1   -2  -12   19 o   24.914   3.9825   24.424   5.9467   25.404   5.2989 -0.9807491 7.965010 
1 1 1   -2  -12   20 o   68.415   3.1210   68.650   4.1697   68.180   4.6449 0.4699554 6.241958 
1 1 1   -2  -12   21 o   59.488   3.1659   59.453   4.3136   59.523   4.6352 -0.6994247E-01 6.331852 
1 1 1   -2  -12   22 o   24.547   4.4548   27.534   5.8029   21.561   6.7608 5.972694 8.909662 
1 1 1   -2  -12   23 o   30.702   3.5800   26.911   4.4349   34.494   5.6212 -7.582273 7.160042 
1 1 1   -2  -12   24 o   16.467   4.7048   16.349   6.4347   16.586   6.8654 -0.2367916 9.409513 
1 1 1   -2  -12   25 o   13.679   4.2838   13.689   6.0741   13.668   6.0423 0.2116680E-01 8.567585 
1 1 1   -2  -12   26 o   11.847   3.9717   11.207   5.3719   12.488   5.8515 -1.280720 7.943374 
1 1 1   -2  -12   27 o   14.412   4.5412   13.893   6.1998   14.931   6.6373 -1.038675 9.082471 
1 1 1   -2  -11    1 o  129.372   3.5435  128.725   5.2310  130.018   4.7814 -1.293365 7.086955 
1 1 1   -2  -11    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2  -11    3 o  128.775   3.5297  128.360   4.8401  129.191   5.1389 -0.8311920 7.059411 
1 1 1   -2  -11    4 o  180.386   5.6237  186.953   8.4407  173.819   7.4337 13.13480 11.24745 
1 1 1   -2  -11    5 o   92.039   2.9789   92.333   4.3668   91.745   4.0530 0.5887375 5.957828 
1 1 1   -2  -11    6 o  145.263   4.5951  142.697   5.8871  147.829   7.0571 -5.131897 9.190207 
1 1 1   -2  -11    7 o  142.264   4.0393  141.742   5.9449  142.786   5.4699 -1.044189 8.078518 
1 1 1   -2  -11    8 o  132.578   4.1936  131.702   6.1888  133.454   5.6607 -1.751724 8.387113 
1 1 1   -2  -11    9 o   99.364   3.2919  101.759   4.8957   96.969   4.4021 4.789848 6.583792 
1 1 1   -2  -11   10 o  125.951   4.0142  131.329   5.8497  120.572   5.4989 10.75739 8.028485 
1 1 1   -2  -11   11 o   83.753   2.6137   84.283   3.8664   83.224   3.5180 1.059036 5.227394 
1 1 1   -2  -11   12 o   91.243   2.5780   90.859   3.5743   91.627   3.7160 -0.7680588 5.155980 
1 1 1   -2  -11   13 o   91.620   3.1793   92.389   4.4146   90.852   4.5762 1.537033 6.358505 
1 1 1   -2  -11   14 o   55.646   2.3321   57.141   3.4966   54.151   3.0869 2.989754 4.664295 
1 1 1   -2  -11   15 o   86.728   3.2041   86.857   4.5952   86.599   4.4666 0.2583389 6.408242 
1 1 1   -2  -11   16 o  125.220   4.0040  125.507   6.1149  124.934   5.1708 0.5728531 8.008068 
1 1 1   -2  -11   17 o  109.795   4.1000  109.706   6.2479  109.885   5.3105 -0.1795120 8.199905 
1 1 1   -2  -11   18 o  151.150   4.9766  157.137   6.4964  145.164   7.5408 11.97305 9.953245 
1 1 1   -2  -11   19 o   72.449   2.8390   70.661   4.2195   74.236   3.7993 -3.574661 5.677943 
1 1 1   -2  -11   20 o   54.067   2.8754   54.573   4.0675   53.561   4.0654 1.011559 5.750839 
1 1 1   -2  -11   21 o   68.743   2.9938   65.931   4.1466   71.555   4.3193 -5.623337 5.987533 
1 1 1   -2  -11   22 o   17.357   4.3787   15.052   5.3335   19.661   6.9459 -4.608613 8.757397 
1 1 1   -2  -11   23 o   12.925   4.0818   13.035   5.7586   12.815   5.7865 0.2202110 8.163631 
1 1 1   -2  -11   24 o   13.687   4.1333   16.067   6.3665   11.307   5.2729 4.760281 8.266561 
1 1 1   -2  -11   25 o   23.999   4.4171   23.925   5.4995   24.074   6.9137 -0.1488075 8.834244 
1 1 1   -2  -11   26 o   44.302   3.5423   47.207   3.6794   41.397   6.0542 5.810558 7.084555 
1 1 1   -2  -11   27 o   18.860   4.5646   20.403   6.0383   17.318   6.8471 3.085068 9.129288 
1 1 1   -2  -11   28 o   13.480   4.1745   13.440   5.6401   13.520   6.1558 -0.8036232E-01 8.348949 
1 1 1   -2  -10    1 o  206.491   6.0240  206.682   8.4650  206.300   8.5731 0.3822021 12.04799 
1 1 1   -2  -10    2 o  300.248   8.1717  301.298   12.262  299.199   10.805 2.098419 16.34343 
1 1 1   -2  -10    3 o  230.020   6.9136  233.335   8.3372  226.706   11.031 6.629456 13.82713 
1 1 1   -2  -10    4 o  353.358   10.349  350.091   16.166  356.624   12.927 -6.533417 20.69887 
1 1 1   -2  -10    5 o  166.192   4.9304  160.388   7.1049  171.997   6.8378 -11.60855 9.860771 
1 1 1   -2  -10    6 o  285.659   11.764  ?   ?   285.659   11.764      ?      ? 
1 1 1   -2  -10    7 o  156.759   5.0063  157.481   7.5203  156.037   6.6104 1.443848 10.01259 
1 1 1   -2  -10    8 o  108.969   3.9910  117.445   5.2769  100.492   5.9888 16.95264 7.981955 
1 1 1   -2  -10    9 o   76.646   2.5703   76.175   3.3435   77.116   3.9048 -0.9414063 5.140662 
1 1 1   -2  -10   10 o   58.531   2.2351   58.202   2.9682   58.861   3.3425 -0.6587944 4.470179 
1 1 1   -2  -10   11 o   47.587   2.0891   44.113   3.0816   51.061   2.8214 -6.947548 4.178129 
1 1 1   -2  -10   12 o   75.634   2.5162   74.886   3.7121   76.382   3.3978 -1.495064 5.032382 
1 1 1   -2  -10   13 o   30.136   2.6185   29.596   3.2902   30.676   4.0745 -1.080173 5.237092 
1 1 1   -2  -10   14 o   23.470   3.4242   20.617   5.8785   26.322   3.5132 -5.704716 6.848323 
1 1 1   -2  -10   15 o   80.130   4.1948  110.670   5.1980   49.590   6.5852 61.07974 8.389537 
1 1 1   -2  -10   16 o  140.640   4.7838  141.150   7.7493  140.131   5.6114 1.018616 9.567566 
1 1 1   -2  -10   17 o   63.776   2.7261   64.264   4.2912   63.288   3.3633 0.9764290 5.452180 
1 1 1   -2  -10   18 o   78.503   2.5806   78.601   3.5024   78.406   3.7910 0.1945038 5.161247 
1 1 1   -2  -10   19 o   64.323   2.6254   63.769   3.8927   64.876   3.5238 -1.106373 5.250793 
1 1 1   -2  -10   20 o   64.312   2.4807   63.930   3.0619   64.693   3.9039 -0.7623863 4.961452 
1 1 1   -2  -10   21 o   18.388   4.2900   19.526   6.0095   17.250   6.1239 2.276453 8.579941 
1 1 1   -2  -10   22 o   56.042   2.6400   56.761   3.5120   55.323   3.9426 1.438030 5.280002 
1 1 1   -2  -10   23 o   38.842   2.9862   42.482   3.1028   35.202   5.1031 7.279881 5.972347 
1 1 1   -2  -10   24 f   25.783   4.0953   29.387   4.5113   22.179   6.8362 7.208092 8.190565 
1 1 1   -2  -10   25 o   36.349   3.1894   38.359   3.7645   34.339   5.1496 4.019855 6.378820 
1 1 1   -2  -10   26 o   24.449   4.4299   25.773   5.4496   23.124   6.9855 2.649714 8.859761 
1 1 1   -2  -10   27 o   14.062   4.5128   12.995   6.2540   15.128   6.5076 -2.132793 9.025565 
1 1 1   -2  -10   28 o   17.772   5.1192   16.498   7.3702   19.046   7.1065 -2.548771 10.23833 
1 1 1   -2   -9    1 o  130.088   3.7085  133.492   5.3000  126.683   5.1887 6.809425 7.417048 
1 1 1   -2   -9    2 o  227.772   6.5114  228.501   9.3330  227.043   9.0823 1.457840 13.02285 
1 1 1   -2   -9    3 o  134.473   3.6637  131.047   5.3641  137.900   4.9917 -6.852814 7.327421 
1 1 1   -2   -9    4 o   98.620   2.8544   99.171   4.1613   98.068   3.9084 1.103294 5.708879 
1 1 1   -2   -9    5 o   56.048   1.8007   55.758   2.4927   56.339   2.5995 -0.5815620 3.601498 
1 1 1   -2   -9    6 o  338.207   12.559  338.207   12.559  ?   ?       ?      ? 
1 1 1   -2   -9    7 o  155.512   3.9518  155.870   5.5567  155.154   5.6205 0.7162476 7.903602 
1 1 1   -2   -9    8 o   84.283   2.5183   84.064   3.4064   84.501   3.7100 -0.4370346 5.036638 
1 1 1   -2   -9    9 o  141.200   4.5620  140.995   6.0319  141.405   6.8457 -0.4104614 9.124010 
1 1 1   -2   -9   10 o   44.227   1.8648   43.793   2.7561   44.661   2.5129 -0.8678741 3.729679 
1 1 1   -2   -9   11 o   58.565   2.2111   56.360   3.2709   60.770   2.9760 -4.409870 4.422102 
1 1 1   -2   -9   12 o  168.338   5.6041  178.574   8.4744  158.103   7.3353 20.47076 11.20815 
1 1 1   -2   -9   13 o  232.347   7.7087  239.282   11.534  225.412   10.231 13.87009 15.41743 
1 1 1   -2   -9   14 o  167.951   5.4497  185.965   7.6374  149.937   7.7761 36.02815 10.89942 
1 1 1   -2   -9   15 o  102.469   3.3161  102.355   4.9564  102.583   4.4069 -0.2271500 6.632236 
1 1 1   -2   -9   16 o   75.879   2.8141   75.660   4.2807   76.098   3.6542 -0.4386292 5.628274 
1 1 1   -2   -9   17 o   17.078   3.6951   15.719   5.6356   18.437   4.7806 -2.717482 7.390127 
1 1 1   -2   -9   18 o  128.409   3.7236  129.815   5.2897  127.003   5.2421 2.812874 7.447168 
1 1 1   -2   -9   19 o  116.412   3.9091  115.048   5.6356  117.776   5.4190 -2.728416 7.818254 
1 1 1   -2   -9   20 o   81.422   2.8711   79.984   4.1573   82.861   3.9610 -2.877365 5.742223 
1 1 1   -2   -9   21 o   49.262   2.4816   50.229   3.3310   48.295   3.6794 1.933998 4.963242 
1 1 1   -2   -9   22 o   48.350   2.5506   50.851   3.2488   45.850   3.9328 5.000702 5.101140 
1 1 1   -2   -9   23 o   25.865   3.9427   24.036   5.3743   27.693   5.7703 -3.656998 7.885375 
1 1 1   -2   -9   24 o   47.826   2.9394   47.157   3.6699   48.496   4.5926 -1.339462 5.878790 
1 1 1   -2   -9   25 o   43.859   3.7777   58.461   3.7054   29.257   6.5843 29.20445 7.555308 
1 1 1   -2   -9   26 f   34.261   3.7125   37.160   3.8375   31.361   6.3564 5.799171 7.424970 
1 1 1   -2   -9   27 o   26.904   4.3748   33.637   4.9307   20.171   7.2280 13.46621 8.749662 
1 1 1   -2   -9   28 o   19.925   4.6172   22.975   6.0879   16.874   6.9434 6.101305 9.234331 
1 1 1   -2   -9   29 o   41.631   4.3211   47.181   4.2507   36.081   7.5245 11.10044 8.642135 
1 1 1   -2   -8    1 o  132.632   3.8120  131.168   5.3800  134.096   5.4020 -2.928345 7.624023 
1 1 1   -2   -8    2 o  106.356   3.3074  109.465   4.4799  103.247   4.8668 6.217789 6.614762 
1 1 1   -2   -8    3 o  140.313   3.7445  142.195   5.2899  138.432   5.3012 3.763077 7.489065 
1 1 1   -2   -8    4 o  109.008   3.2113  106.209   4.8120  111.808   4.2536 -5.598587 6.422501 
1 1 1   -2   -8    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -8    6 o  474.457   17.521  474.457   17.521  ?   ?       ?      ? 
1 1 1   -2   -8    7 o  281.485   7.1099  281.490   10.466  281.480   9.6259 0.9857178E-02 14.21986 
1 1 1   -2   -8    8 f   82.281   2.2501   80.723   3.2522   83.838   3.1106 -3.114853 4.500287 
1 1 1   -2   -8    9 o   87.602   2.7757   89.034   3.6811   86.170   4.1554 2.864395 5.551432 
1 1 1   -2   -8   10 o  162.133   4.8487  159.325   7.0347  164.941   6.6748 -5.616119 9.697400 
1 1 1   -2   -8   11 o  122.118   4.1008  127.163   5.8421  117.073   5.7563 10.09006 8.201534 
1 1 1   -2   -8   12 o   51.407   2.0292   50.111   2.9599   52.703   2.7765 -2.592140 4.058383 
1 1 1   -2   -8   13 f   35.750   2.2402   44.271   2.7699   27.228   3.5216 17.04276 4.480353 
1 1 1   -2   -8   14 o   64.991   2.0900   63.969   2.9613   66.012   2.9502 -2.043571 4.180061 
1 1 1   -2   -8   15 o   74.798   2.3805   79.092   3.1411   70.504   3.5779 8.587929 4.761092 
1 1 1   -2   -8   16 o   48.282   2.1124   47.451   3.1421   49.113   2.8241 -1.661942 4.224756 
1 1 1   -2   -8   17 o   69.285   2.4078   66.378   3.6086   72.192   3.1888 -5.813515 4.815619 
1 1 1   -2   -8   18 o  125.189   3.2598  122.782   4.5163  127.596   4.7020 -4.813713 6.519662 
1 1 1   -2   -8   19 o   62.842   2.4209   63.527   3.4265   62.157   3.4209 1.370537 4.841818 
1 1 1   -2   -8   20 o  101.433   3.9793  130.976   4.1848   71.889   6.7696 59.08744 7.958662 
1 1 1   -2   -8   21 f   61.519   2.5522   62.422   3.6502   60.617   3.5679 1.805294 5.104349 
1 1 1   -2   -8   22 o   40.259   2.6816   39.141   3.5643   41.376   4.0073 -2.235050 5.363110 
1 1 1   -2   -8   23 o   28.819   3.6485   37.346   3.6801   20.293   6.3009 17.05321 7.296936 
1 1 1   -2   -8   24 o   33.299   3.2322   33.082   4.0302   33.517   5.0544 -0.4351807 6.464482 
1 1 1   -2   -8   25 o   70.267   2.6809   70.624   3.5683   69.911   4.0020 0.7137070 5.361780 
1 1 1   -2   -8   26 o   41.367   3.0735   40.688   3.7825   42.045   4.8455 -1.356255 6.147023 
1 1 1   -2   -8   27 o   55.491   3.1277   59.106   3.5409   51.876   5.1568 7.229897 6.255417 
1 1 1   -2   -8   28 o   13.362   4.1908   12.273   5.5229   14.451   6.3047 -2.178181 8.381678 
1 1 1   -2   -8   29 o   22.367   5.6089   22.652   8.4631   22.082   7.3631 0.5698719 11.21786 
1 1 1   -2   -8   30 o   22.104   5.0273   24.811   6.8268   19.398   7.3816 5.412256 10.05455 
1 1 1   -2   -7    1 o  194.125   5.1844  190.947   7.1690  197.303   7.4913 -6.355927 10.36890 
1 1 1   -2   -7    2 o  201.444   6.1016  199.416   9.0233  203.473   8.2157 -4.057236 12.20319 
1 1 1   -2   -7    3 o  400.187   15.331  400.187   15.331  ?   ?       ?      ? 
1 1 1   -2   -7    4 o  305.035   8.6392  307.215   11.368  302.855   13.012 4.359314 17.27833 
1 1 1   -2   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -7    6 o  149.296   4.2170  150.512   6.2231  148.081   5.6927 2.430939 8.434072 
1 1 1   -2   -7    7 o  173.175   6.9149  173.175   6.9149  ?   ?       ?      ? 
1 1 1   -2   -7    8 o  357.469   10.580  347.777   16.768  367.161   12.905 -19.38348 21.15926 
1 1 1   -2   -7    9 o  320.254   12.426  320.254   12.426  ?   ?       ?      ? 
1 1 1   -2   -7   10 o  241.183   9.8346  241.183   9.8346  ?   ?       ?      ? 
1 1 1   -2   -7   11 o  191.752   5.2994  194.702   6.8518  188.801   8.0863 5.901001 10.59882 
1 1 1   -2   -7   12 f   66.816   2.4433   65.553   3.4744   68.080   3.4361 -2.526741 4.886541 
1 1 1   -2   -7   13 o  102.369   2.9800  102.104   4.3598  102.634   4.0638 -0.5294266 5.960020 
1 1 1   -2   -7   14 o  110.437   3.6507  113.479   4.6875  107.394   5.5980 6.085167 7.301414 
1 1 1   -2   -7   15 o  117.665   3.6129  125.653   5.1197  109.678   5.0993 15.97552 7.225882 
1 1 1   -2   -7   16 o  110.745   3.8353  107.818   5.4330  113.671   5.4148 -5.852837 7.670532 
1 1 1   -2   -7   17 o   61.689   2.4821   60.977   2.9288   62.402   4.0082 -1.425583 4.964236 
1 1 1   -2   -7   18 o   72.073   3.2940   94.354   4.2570   49.793   5.0279 44.56049 6.588007 
1 1 1   -2   -7   19 o  143.979   3.8950  145.579   5.6485  142.379   5.3646 3.199341 7.790055 
1 1 1   -2   -7   20 o  141.226   3.8582  139.103   5.3276  143.349   5.5821 -4.245621 7.716438 
1 1 1   -2   -7   21 o   73.721   2.8089   73.532   4.0250   73.909   3.9192 -0.3767929 5.617879 
1 1 1   -2   -7   22 o   41.164   2.6177   39.448   3.7241   42.880   3.6797 -3.431606 5.235349 
1 1 1   -2   -7   23 o   77.753   2.8990   77.009   3.7871   78.496   4.3903 -1.486961 5.798027 
1 1 1   -2   -7   24 o   99.240   3.9216  102.211   4.6061   96.270   6.3483 5.940674 7.843264 
1 1 1   -2   -7   25 o   43.903   2.8915   40.088   3.7345   47.719   4.4155 -7.631660 5.783052 
1 1 1   -2   -7   26 o   15.094   4.2351   16.685   6.1535   13.502   5.8207 3.183722 8.470281 
1 1 1   -2   -7   27 o   33.773   4.0226   42.047   3.9046   25.499   7.0342 16.54839 8.045299 
1 1 1   -2   -7   28 o   16.079   4.3220   15.390   5.3599   16.767   6.7816 -1.376733 8.643998 
1 1 1   -2   -7   29 o   34.759   4.1347   38.184   4.4611   31.334   6.9629 6.849844 8.269429 
1 1 1   -2   -7   30 o   13.890   4.4893   13.496   6.4853   14.283   6.2095 -0.7866821 8.978690 
1 1 1   -2   -6    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -6    2 o  168.473   4.4382  167.521   6.0976  169.424   6.4507 -1.903809 8.876477 
1 1 1   -2   -6    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -6    4 o  141.043   4.0312  145.246   5.9165  136.840   5.4769 8.405930 8.062356 
1 1 1   -2   -6    5 o  290.749   7.8750  288.707   12.192  292.791   9.9705 -4.084808 15.74997 
1 1 1   -2   -6    6 o  101.924   4.1530  101.924   4.1530  ?   ?       ?      ? 
1 1 1   -2   -6    7 o  322.175   12.306  322.175   12.306  ?   ?       ?      ? 
1 1 1   -2   -6    8 o  375.155   14.572  375.155   14.572  ?   ?       ?      ? 
1 1 1   -2   -6    9 o  215.749   8.2448  215.749   8.2448  ?   ?       ?      ? 
1 1 1   -2   -6   10 o  107.696   2.9316  106.928   4.1127  108.464   4.1788 -1.535393 5.863226 
1 1 1   -2   -6   11 o   12.623   2.6634   15.497   3.6204   9.7483   3.9074 5.748711 5.326801 
1 1 1   -2   -6   12 o  162.056   4.1304  160.310   5.6314  163.802   6.0439 -3.492096 8.260798 
1 1 1   -2   -6   13 o  162.744   5.5464  173.342   7.8879  152.145   7.7994 21.19724 11.09282 
1 1 1   -2   -6   14 o   78.973   2.5659   79.205   3.7830   78.742   3.4676 0.4628754 5.131770 
1 1 1   -2   -6   15 o   65.031   2.2436   64.430   3.1669   65.631   3.1789 -1.200500 4.487192 
1 1 1   -2   -6   16 o  130.052   4.0810  126.582   5.2838  133.521   6.2208 -6.938576 8.161905 
1 1 1   -2   -6   17 o  158.576   4.7443  158.485   7.3570  158.667   5.9923 -0.1822662 9.488529 
1 1 1   -2   -6   18 o   70.250   2.3401   66.037   3.1463   74.462   3.4649 -8.425423 4.680229 
1 1 1   -2   -6   19 o   38.895   2.3800   38.282   3.6981   39.507   2.9971 -1.225376 4.760089 
1 1 1   -2   -6   20 o  130.457   3.8915  129.676   5.6692  131.238   5.3325 -1.561966 7.783061 
1 1 1   -2   -6   21 o   62.058   2.3620   63.666   2.8682   60.451   3.7536 3.214695 4.723979 
1 1 1   -2   -6   22 o   71.933   2.5530   69.121   3.2640   74.745   3.9265 -5.624153 5.106011 
1 1 1   -2   -6   23 o   82.060   3.0863   82.283   3.6506   81.837   4.9773 0.4456482 6.172602 
1 1 1   -2   -6   24 o   47.943   2.7073   45.545   3.5400   50.342   4.0972 -4.797009 5.414669 
1 1 1   -2   -6   25 o   66.194   2.8890   64.902   3.6962   67.486   4.4413 -2.583862 5.778092 
1 1 1   -2   -6   26 o   31.949   3.6231   34.541   4.4036   29.357   5.7547 5.183268 7.246276 
1 1 1   -2   -6   27 o   31.106   3.7320   35.779   3.8631   26.432   6.3866 9.346939 7.464044 
1 1 1   -2   -6   28 o   21.345   4.5608   23.702   5.8448   18.988   7.0031 4.713448 9.121624 
1 1 1   -2   -6   29 o   19.433   4.2340   25.373   6.1049   13.493   5.8683 11.88042 8.468027 
1 1 1   -2   -6   30 o   24.086   5.5934   23.122   8.5478   25.049   7.2165 -1.926222 11.18676 
1 1 1   -2   -6   31 o   34.998   5.6223   40.607   4.9755   29.390   10.084 11.21680 11.24468 
1 1 1   -2   -5    1 o  121.816   3.2676  121.179   4.7281  122.452   4.5116 -1.272980 6.535254 
1 1 1   -2   -5    2 o  185.277   4.9824  187.020   7.3552  183.535   6.7229 3.485214 9.964769 
1 1 1   -2   -5    3 o  127.133   3.6045  132.956   5.1130  121.311   5.0821 11.64478 7.209066 
1 1 1   -2   -5    4 o   87.047   2.5455   84.868   3.6004   89.226   3.5995 -4.358490 5.091077 
1 1 1   -2   -5    5 o  284.721   7.8461  283.703   11.273  285.739   10.917 -2.036011 15.69226 
1 1 1   -2   -5    6 o  313.054   8.8197  313.326   12.787  312.783   12.151 0.5437317 17.63937 
1 1 1   -2   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -5    8 o   74.490   2.6383   74.872   3.4121   74.108   4.0250 0.7639084 5.276657 
1 1 1   -2   -5    9 o  226.561   7.8838  226.561   7.8838  ?   ?       ?      ? 
1 1 1   -2   -5   10 o   58.900   1.8610   60.264   2.5134   57.536   2.7453 2.728157 3.722064 
1 1 1   -2   -5   11 o  185.023   7.6934  185.023   7.6934  ?   ?       ?      ? 
1 1 1   -2   -5   12 o  226.766   8.9708  226.766   8.9708  ?   ?       ?      ? 
1 1 1   -2   -5   13 o  142.691   4.5194  148.020   5.5905  137.362   7.1026 10.65744 9.038855 
1 1 1   -2   -5   14 o  130.252   4.8736  149.701   6.8582  110.803   6.9264 38.89859 9.747261 
1 1 1   -2   -5   15 o  146.057   4.0955  141.122   6.3018  150.993   5.2325 -9.871170 8.190946 
1 1 1   -2   -5   16 o   81.023   2.9047   84.696   4.1311   77.350   4.0846 7.346115 5.809495 
1 1 1   -2   -5   17 o   71.331   2.3080   69.915   2.9699   72.747   3.5338 -2.831711 4.616022 
1 1 1   -2   -5   18 o   60.573   2.1021   61.075   2.6944   60.071   3.2272 1.003723 4.204133 
1 1 1   -2   -5   19 o   56.024   2.3680   61.462   2.7240   50.586   3.8741 10.87525 4.735905 
1 1 1   -2   -5   20 o   95.486   3.3526   93.239   5.0612   97.734   4.3982 -4.494583 6.705210 
1 1 1   -2   -5   21 o  100.222   3.4645  101.375   5.2830   99.069   4.4834 2.305656 6.929051 
1 1 1   -2   -5   22 o   40.463   2.4464   39.657   3.1130   41.269   3.7747 -1.611160 4.892734 
1 1 1   -2   -5   23 o   53.185   2.4002   52.198   2.9076   54.171   3.8197 -1.972805 4.800435 
1 1 1   -2   -5   24 o   53.796   2.4730   54.578   2.9440   53.014   3.9745 1.564713 4.946062 
1 1 1   -2   -5   25 o   35.823   2.9473   30.030   4.2393   41.617   4.0955 -11.58698 5.894514 
1 1 1   -2   -5   26 o   24.757   4.0967   23.901   5.8839   25.613   5.7018 -1.712027 8.193348 
1 1 1   -2   -5   27 o   39.065   3.2064   38.098   4.3574   40.033   4.7049 -1.935673 6.412703 
1 1 1   -2   -5   28 f   28.079   4.1712   26.183   5.6460   29.976   6.1415 -3.792856 8.342422 
1 1 1   -2   -5   29 o   20.172   4.6681   20.840   6.6954   19.504   6.5067 1.336155 9.336258 
1 1 1   -2   -5   30 o   15.001   4.3206   18.433   6.7190   11.569   5.4339 6.864268 8.641271 
1 1 1   -2   -5   31 o   18.001   7.8631   18.001   7.8631  ?   ?       ?      ? 
1 1 1   -2   -4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -4    2 f   76.826   2.1793   76.254   3.1535   77.397   3.0088 -1.142609 4.358622 
1 1 1   -2   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -4    4 o   32.923   1.5589   32.923   1.5589  ?   ?       ?      ? 
1 1 1   -2   -4    5 o  105.060   3.0412  107.163   4.2734  102.956   4.3281 4.207466 6.082343 
1 1 1   -2   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -4    7 o  139.889   4.1422  145.033   5.6916  134.745   6.0198 10.28842 8.284431 
1 1 1   -2   -4    8 o  183.949   6.7640  183.949   6.7640  ?   ?       ?      ? 
1 1 1   -2   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -4   10 o  133.452   3.8292  138.394   4.9295  128.509   5.8608 9.885239 7.658309 
1 1 1   -2   -4   11 o  161.441   6.5137  161.441   6.5137  ?   ?       ?      ? 
1 1 1   -2   -4   12 o   59.582   3.0409   59.582   3.0409  ?   ?       ?      ? 
1 1 1   -2   -4   13 o  144.723   4.4648  133.998   6.4213  155.447   6.2051 -21.44894 8.929515 
1 1 1   -2   -4   14 o  102.599   3.1509  105.015   4.2453  100.184   4.6572 4.830353 6.301740 
1 1 1   -2   -4   15 f   34.996   1.9713   32.571   2.6645   37.422   2.9059 -4.850517 3.942546 
1 1 1   -2   -4   16 f   80.743   2.6495   84.461   3.2154   77.026   4.2120 7.434784 5.299084 
1 1 1   -2   -4   17 o   44.003   2.0035   44.406   2.4704   43.601   3.1549 0.8048096 4.006995 
1 1 1   -2   -4   18 o   72.023   2.2696   70.367   3.0795   73.679   3.3349 -3.311607 4.539270 
1 1 1   -2   -4   19 o   43.129   2.1667   42.176   3.0098   44.082   3.1177 -1.905674 4.333432 
1 1 1   -2   -4   20 o   20.756   3.0860   21.616   4.0330   19.897   4.6723 1.719212 6.172097 
1 1 1   -2   -4   21 o   38.923   2.2149   41.241   2.8031   36.605   3.4300 4.635780 4.429708 
1 1 1   -2   -4   22 f   74.379   2.3079   70.320   3.2610   78.438   3.2667 -8.118149 4.615742 
1 1 1   -2   -4   23 o  113.138   4.0538  116.741   5.8320  109.535   5.6321 7.206505 8.107602 
1 1 1   -2   -4   24 o   12.709   3.4927   14.672   5.0906   10.746   4.7836 3.925822 6.985490 
1 1 1   -2   -4   25 o   31.470   3.0680   30.131   3.7600   32.810   4.8491 -2.679373 6.136075 
1 1 1   -2   -4   26 o   68.926   3.1513   75.756   3.9772   62.096   4.8893 13.66009 6.302639 
1 1 1   -2   -4   27 o   19.202   4.1229   17.148   5.9168   21.257   5.7433 -4.109053 8.245841 
1 1 1   -2   -4   28 o   44.093   3.0730   39.340   4.0794   48.846   4.5970 -9.505543 6.146049 
1 1 1   -2   -4   29 o   21.155   4.5972   24.038   6.3185   18.272   6.6793 5.766447 9.194368 
1 1 1   -2   -4   30 o   17.263   4.5827   14.321   5.9673   20.204   6.9568 -5.882931 9.165447 
1 1 1   -2   -4   31 o   22.547   5.6537   25.288   8.5128   19.807   7.4423 5.481382 11.30734 
1 1 1   -2   -4   32 f   26.303   5.3330   26.653   6.6515   25.952   8.3380 0.7007427 10.66607 
1 1 1   -2   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -3    3 o   44.532   1.2214   44.107   1.7228   44.957   1.7320 -0.8500710 2.442892 
1 1 1   -2   -3    4 o  202.349   7.9294  202.349   7.9294  ?   ?       ?      ? 
1 1 1   -2   -3    5 o  201.042   5.6876  197.878   7.7708  204.207   8.3071 -6.329407 11.37514 
1 1 1   -2   -3    6 o   23.683   1.1043   22.485   1.6475   24.881   1.4709 -2.395655 2.208543 
1 1 1   -2   -3    7 o   38.343   1.5945   41.344   1.8214   35.343   2.6177 6.001156 3.189049 
1 1 1   -2   -3    8 o  119.743   3.5685  126.051   4.3653  113.435   5.6463 12.61643 7.137006 
1 1 1   -2   -3    9 f  126.857   3.8105  129.025   5.1210  124.689   5.6441 4.336639 7.621090 
1 1 1   -2   -3   10 o  390.203   14.987  390.203   14.987  ?   ?       ?      ? 
1 1 1   -2   -3   11 o  296.763   12.072  296.763   12.072  ?   ?       ?      ? 
1 1 1   -2   -3   12 o  120.306   4.0344  126.753   5.2773  113.859   6.1038 12.89310 8.068801 
1 1 1   -2   -3   13 o   81.302   2.9756   90.107   3.4092   72.496   4.8779 17.61045 5.951223 
1 1 1   -2   -3   14 o   67.486   3.1071   67.486   3.1071  ?   ?       ?      ? 
1 1 1   -2   -3   15 o   22.134   2.3296   21.242   3.1456   23.026   3.4371 -1.783882 4.659248 
1 1 1   -2   -3   16 o   94.072   3.7816   94.072   3.7816  ?   ?       ?      ? 
1 1 1   -2   -3   17 o   94.711   2.6861   91.479   3.7629   97.943   3.8342 -6.464043 5.372199 
1 1 1   -2   -3   18 o   45.986   1.9880   37.238   2.9659   54.733   2.6479 -17.49485 3.975952 
1 1 1   -2   -3   19 o  106.855   3.6861  111.399   5.5443  102.312   4.8592 9.086967 7.372282 
1 1 1   -2   -3   20 o  119.161   3.7250  129.145   4.6839  109.177   5.7934 19.96796 7.449974 
1 1 1   -2   -3   21 o   39.886   2.1698   39.211   2.9352   40.562   3.1964 -1.350399 4.339638 
1 1 1   -2   -3   22 o   55.575   2.5227   54.998   3.8783   56.152   3.2271 -1.154160 5.045322 
1 1 1   -2   -3   23 o   89.275   2.8165   91.297   3.9377   87.253   4.0281 4.044266 5.632975 
1 1 1   -2   -3   24 o   93.791   3.3345   81.089   4.7136  106.493   4.7176 -25.40391 6.668931 
1 1 1   -2   -3   25 o   88.275   5.4060   88.275   5.4060  ?   ?       ?      ? 
1 1 1   -2   -3   26 o   20.299   4.1314   18.428   5.5006   22.169   6.1659 -3.741182 8.262870 
1 1 1   -2   -3   27 o   38.599   2.8942   40.799   3.3472   36.398   4.7225 4.400730 5.788405 
1 1 1   -2   -3   28 o   63.080   3.0632   58.733   3.7518   67.427   4.8431 -8.694199 6.126303 
1 1 1   -2   -3   29 o   26.512   4.3554   28.546   5.5517   24.479   6.7125 4.067232 8.710852 
1 1 1   -2   -3   30 o   15.293   4.4889   13.865   5.9824   16.721   6.6941 -2.855297 8.977781 
1 1 1   -2   -3   31 f   17.992   4.7005   16.868   6.3694   19.116   6.9144 -2.247694 9.400986 
1 1 1   -2   -3   32 o   14.222   4.5902   15.601   7.0184   12.844   5.9180 2.756367 9.180465 
1 1 1   -2   -2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -2    2 o   87.403   2.2709   87.946   3.2617   86.859   3.1606 1.086472 4.541813 
1 1 1   -2   -2    3 o  168.030   4.4033  165.819   6.3482  170.241   6.1039 -4.422119 8.806639 
1 1 1   -2   -2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -2    5 o  244.501   12.662  244.501   12.662  ?   ?       ?      ? 
1 1 1   -2   -2    6 o  169.685   8.2643  ?   ?   169.685   8.2643      ?      ? 
1 1 1   -2   -2    7 o   43.929   2.1368   43.929   2.1368  ?   ?       ?      ? 
1 1 1   -2   -2    8 o  119.149   4.8543  119.149   4.8543  ?   ?       ?      ? 
1 1 1   -2   -2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -2   10 o   65.888   3.0758   73.579   2.6839   58.197   5.5352 15.38106 6.151548 
1 1 1   -2   -2   11 o  125.201   3.8296  125.924   5.1874  124.478   5.6351 1.446503 7.659194 
1 1 1   -2   -2   12 o  106.154   3.6850  114.095   4.9423   98.213   5.4671 15.88173 7.369937 
1 1 1   -2   -2   13 o  265.832   10.090  ?   ?   265.832   10.090      ?      ? 
1 1 1   -2   -2   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -2   15 o  187.747   5.5081  192.232   7.3776  183.263   8.1809 8.968933 11.01615 
1 1 1   -2   -2   16 o   20.661   2.5299   28.825   2.5470   12.497   4.3719 16.32773 5.059699 
1 1 1   -2   -2   17 o  126.560   3.9568  137.470   5.0063  115.650   6.1288 21.82007 7.913624 
1 1 1   -2   -2   18 o  168.918   5.1538  196.432   6.4422  141.404   8.0465 55.02818 10.30768 
1 1 1   -2   -2   19 o   24.566   2.7823   32.485   2.9189   16.648   4.7376 15.83687 5.564621 
1 1 1   -2   -2   20 o  173.227   7.2590  223.244   10.724  123.211   9.7857 100.0331 14.51797 
1 1 1   -2   -2   21 o   12.778   3.4884   12.368   4.5105   13.187   5.3226 -0.8195333 6.976727 
1 1 1   -2   -2   22 o   70.612   2.6595   69.846   4.3066   71.378   3.1218 -1.532402 5.319061 
1 1 1   -2   -2   23 o  101.232   2.9527  100.504   4.1818  101.960   4.1697 -1.456902 5.905354 
1 1 1   -2   -2   24 o   65.360   2.5217   67.124   3.1841   63.596   3.9113 3.528423 5.043469 
1 1 1   -2   -2   25 f  104.298   3.9459   89.024   4.9119  119.572   6.1768 -30.54752 7.891763 
1 1 1   -2   -2   26 o   37.467   2.8124   36.332   3.5428   38.602   4.3688 -2.270485 5.624803 
1 1 1   -2   -2   27 o   46.464   3.7303   21.939   6.3481   70.989   3.9195 -49.04982 7.460619 
1 1 1   -2   -2   28 o   35.583   3.2956   35.333   4.4321   35.833   4.8784 -0.5008202 6.591110 
1 1 1   -2   -2   29 o   15.027   4.1615   14.429   5.8452   15.624   5.9251 -1.195054 8.323092 
1 1 1   -2   -2   30 o   15.957   4.4776   13.958   5.8570   17.955   6.7744 -3.997204 8.955297 
1 1 1   -2   -2   31 o   29.530   4.5919   29.608   6.3441   29.452   6.6405 0.1559105 9.183887 
1 1 1   -2   -2   32 o   23.948   5.3238   22.049   7.1335   25.847   7.9046 -3.797964 10.64752 
1 1 1   -2   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -1    2 o  100.902   3.7452  ?   ?   100.902   3.7452      ?      ? 
1 1 1   -2   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -1    4 o   88.510   2.5627   87.767   3.6631   89.253   3.5850 -1.486839 5.125452 
1 1 1   -2   -1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -1    6 o  278.442   15.563  278.442   15.563  ?   ?       ?      ? 
1 1 1   -2   -1    7 o  133.397   5.6923  ?   ?   133.397   5.6923      ?      ? 
1 1 1   -2   -1    8 o  155.294   6.4723  155.294   6.4723  ?   ?       ?      ? 
1 1 1   -2   -1    9 o   99.629   4.4507  145.397   4.1788   53.860   7.8596 91.53784 8.901427 
1 1 1   -2   -1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -1   11 o  165.170   7.3484  165.170   7.3484  ?   ?       ?      ? 
1 1 1   -2   -1   12 o  199.085   8.2524  199.085   8.2524  ?   ?       ?      ? 
1 1 1   -2   -1   13 f  140.805   6.1742  140.805   6.1742  ?   ?       ?      ? 
1 1 1   -2   -1   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   -1   15 o   83.273   3.0654   87.775   4.0312   78.771   4.6191 9.003517 6.130735 
1 1 1   -2   -1   16 o   51.158   3.4617   51.158   3.4617  ?   ?       ?      ? 
1 1 1   -2   -1   17 o  141.027   4.3008  140.365   5.8420  141.689   6.3135 -1.323547 8.601700 
1 1 1   -2   -1   18 o   31.244   2.0590   30.660   2.9343   31.828   2.8892 -1.167767 4.117980 
1 1 1   -2   -1   19 o   22.078   2.5075   9.3948   4.0760   34.762   2.9217 -25.36738 5.015037 
1 1 1   -2   -1   20 o  142.704   4.2761  146.612   5.4901  138.795   6.5574 7.816757 8.552216 
1 1 1   -2   -1   21 o   45.174   2.0441   44.014   2.9642   46.333   2.8153 -2.318748 4.088117 
1 1 1   -2   -1   22 o  121.698   4.0563  122.253   6.4364  121.143   4.9384 1.110321 8.112655 
1 1 1   -2   -1   23 o  174.480   4.9291  147.382   7.7730  201.579   6.0635 -54.19635 9.858287 
1 1 1   -2   -1   24 o   97.625   3.2277   98.631   4.1592   96.619   4.9369 2.011841 6.455341 
1 1 1   -2   -1   25 o   28.691   2.8006   26.568   3.8140   30.813   4.1021 -4.245260 5.601205 
1 1 1   -2   -1   26 o   27.640   3.3753   15.101   5.4607   40.179   3.9689 -25.07809 6.750686 
1 1 1   -2   -1   27 o   60.084   2.9676   57.848   3.7214   62.320   4.6235 -4.471493 5.935134 
1 1 1   -2   -1   28 o   17.029   4.1687   14.052   5.5453   20.006   6.2259 -5.954380 8.337383 
1 1 1   -2   -1   29 o   57.347   3.2046   53.355   4.3583   61.340   4.6992 -7.985432 6.409202 
1 1 1   -2   -1   30 o   32.482   3.8864   17.374   6.3639   47.590   4.4630 -30.21597 7.772841 
1 1 1   -2   -1   31 o   18.920   4.3720   22.487   6.1875   15.353   6.1784 7.134439 8.744006 
1 1 1   -2   -1   32 o   22.478   4.8755   24.367   6.8703   20.589   6.9196 3.777084 9.750951 
1 1 1   -2   -1   33 o   18.065   4.7917   13.965   6.6600   22.165   6.8909 -8.199986 9.583348 
1 1 1   -2    0    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    2 o  139.060   5.0589  ?   ?   139.060   5.0589      ?      ? 
1 1 1   -2    0    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0    5 o  105.604   4.1309  105.604   4.1309  ?   ?       ?      ? 
1 1 1   -2    0    6 o  103.747   3.0340   95.018   4.3460  112.476   4.2346 -17.45802 6.067905 
1 1 1   -2    0    7 o   43.423   2.9349   13.968   5.0388   72.877   3.0109 -58.90880 5.869872 
1 1 1   -2    0    8 o   71.130   2.4590   78.716   3.0494   63.543   3.8584 15.17300 4.917912 
1 1 1   -2    0    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   11 o  110.212   3.7190  116.388   4.7720  104.036   5.7053 12.35201 7.437962 
1 1 1   -2    0   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    0   13 o   91.329   4.7322   91.329   4.7322  ?   ?       ?      ? 
1 1 1   -2    0   14 o   61.526   4.0968   23.420   7.1888   99.632   3.9315 -76.21127 8.193640 
1 1 1   -2    0   15 o  257.085   7.6323  256.974   11.127  257.197   10.450 -0.2232971 15.26464 
1 1 1   -2    0   16 o  125.055   4.3838  132.600   5.6001  117.510   6.7460 15.09000 8.767514 
1 1 1   -2    0   17 o   96.635   4.3162   96.635   4.3162  ?   ?       ?      ? 
1 1 1   -2    0   18 o   23.365   2.6301   33.385   2.7350   13.344   4.4934 20.04150 5.260278 
1 1 1   -2    0   19 o   45.502   1.8493   45.395   2.5265   45.610   2.7013 -0.2147446 3.698656 
1 1 1   -2    0   20 o  117.392   3.8536  118.301   5.9887  116.482   4.8515 1.819077 7.707253 
1 1 1   -2    0   21 o   72.658   4.7124   23.371   8.4238  121.945   4.2269 -98.57388 9.424851 
1 1 1   -2    0   22 o   14.817   3.2783   11.760   4.6818   17.874   4.5901 -6.113672 6.556551 
1 1 1   -2    0   23 o   54.425   2.5857   34.811   4.2527   74.039   2.9425 -39.22847 5.171425 
1 1 1   -2    0   24 o   54.534   2.3653   50.194   3.2256   58.874   3.4605 -8.679581 4.730675 
1 1 1   -2    0   25 o   78.076   3.6370   78.076   3.6370  ?   ?       ?      ? 
1 1 1   -2    0   26 o   39.942   2.5624   40.523   3.2036   39.360   4.0001 1.163086 5.124816 
1 1 1   -2    0   27 o   25.590   3.7664   27.696   4.4205   23.484   6.0993 4.211996 7.532751 
1 1 1   -2    0   28 o   75.296   3.1959   72.299   4.3388   78.293   4.6936 -5.993759 6.391777 
1 1 1   -2    0   29 o   26.938   3.0906   9.8769   4.6275   43.998   4.0978 -34.12122 6.181133 
1 1 1   -2    0   30 o   20.087   4.1587   14.167   5.7616   26.008   5.9985 -11.84155 8.317311 
1 1 1   -2    0   31 o   12.705   3.9403   13.338   5.6519   12.072   5.4917 1.265351 7.880542 
1 1 1   -2    0   32 f   16.583   4.3923   16.018   5.9909   17.148   6.4247 -1.129904 8.784556 
1 1 1   -2    0   33 o   26.698   4.6010   26.483   6.1586   26.913   6.8374 -0.4303761 9.202063 
1 1 1   -2    1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    2 o  184.584   6.9668  184.584   6.9668  ?   ?       ?      ? 
1 1 1   -2    1    3 o   17.422   0.6622   18.928   0.8900   15.916   0.9809 3.011264 1.324475 
1 1 1   -2    1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    5 o   36.193   2.7178  ?   ?    36.193   2.7178      ?      ? 
1 1 1   -2    1    6 o   21.891   1.2115   28.874   1.4245   14.907   1.9600 13.96721 2.422960 
1 1 1   -2    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1    9 o   26.368   1.8522   13.737   3.0453   38.998   2.1094 -25.26162 3.704459 
1 1 1   -2    1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   11 o  138.087   6.3205  138.087   6.3205  ?   ?       ?      ? 
1 1 1   -2    1   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    1   13 o   59.457   4.7298  ?   ?    59.457   4.7298      ?      ? 
1 1 1   -2    1   14 o  126.451   3.9810  126.959   5.9624  125.942   5.2767 1.017357 7.961975 
1 1 1   -2    1   15 o   75.843   4.3828   36.014   7.4610  115.672   4.6011 -79.65855 8.765677 
1 1 1   -2    1   16 o   80.911   2.6856   83.257   3.6947   78.565   3.8986 4.692688 5.371228 
1 1 1   -2    1   17 o   43.408   2.0616   35.033   3.0933   51.783   2.7262 -16.75075 4.123206 
1 1 1   -2    1   18 o   59.641   3.9467   18.525   7.0290  100.757   3.5916 -82.23228 7.893406 
1 1 1   -2    1   19 o  161.076   4.6566  165.181   6.4587  156.971   6.7097 8.210754 9.313110 
1 1 1   -2    1   20 o  130.645   4.2639  133.929   6.2337  127.360   5.8194 6.569786 8.527898 
1 1 1   -2    1   21 f   11.652   3.2149   12.731   4.6539   10.573   4.4365 2.158216 6.429753 
1 1 1   -2    1   22 f   99.540   3.5833   73.716   5.8566  125.363   4.1304 -51.64698 7.166584 
1 1 1   -2    1   23 o   15.753   3.5828   13.442   5.1549   18.064   4.9773 -4.622175 7.165617 
1 1 1   -2    1   24 o   56.941   3.9481   19.428   7.0561   94.455   3.5441 -75.02753 7.896114 
1 1 1   -2    1   25 o   35.781   3.0744   16.020   5.6198   55.542   2.4953 -39.52132 6.148845 
1 1 1   -2    1   26 o   27.766   2.9292   10.984   4.7941   44.549   3.3672 -33.56465 5.858486 
1 1 1   -2    1   27 f   23.538   3.1464   9.9466   4.6144   37.130   4.2786 -27.18331 6.292781 
1 1 1   -2    1   28 o   25.484   3.4807   12.672   5.4873   38.297   4.2837 -25.62545 6.961361 
1 1 1   -2    1   29 o   14.470   4.0997   12.335   5.4404   16.605   6.1346 -4.269524 8.199443 
1 1 1   -2    1   30 o   14.619   4.1448   15.260   5.9682   13.977   5.7530 1.282774 8.289584 
1 1 1   -2    1   31 o   19.848   4.4614   18.229   6.2333   21.467   6.3844 -3.238489 8.922710 
1 1 1   -2    1   32 o   16.048   4.4189   17.903   6.5090   14.192   5.9783 3.710588 8.837864 
1 1 1   -2    1   33 o   54.277   4.6474   58.893   4.5983   49.660   8.0776 9.233059 9.294774 
1 1 1   -2    2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2    4 o  101.794   2.5860  103.212   2.8694  100.376   4.3030 2.835785 5.171980 
1 1 1   -2    2    5 o   12.202   1.1445   14.804   1.2802   9.6007   1.8974 5.203074 2.288917 
1 1 1   -2    2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2    7 o   68.357   4.2737   27.222   7.6545  109.492   3.8036 -82.27061 8.547477 
1 1 1   -2    2    8 o  117.944   6.4651  185.406   5.1047   50.482   11.880 134.9240 12.93017 
1 1 1   -2    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2   10 o  135.633   4.0329  135.304   5.5524  135.963   5.8505 -0.6595612 8.065807 
1 1 1   -2    2   11 o  120.693   5.1923  ?   ?   120.693   5.1923      ?      ? 
1 1 1   -2    2   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    2   13 o  393.467   19.077  393.467   19.077  ?   ?       ?      ? 
1 1 1   -2    2   14 o  155.995   5.3042  158.807   6.5386  153.183   8.3538 5.623459 10.60843 
1 1 1   -2    2   15 o  190.525   8.1077  190.525   8.1077  ?   ?       ?      ? 
1 1 1   -2    2   16 o  120.609   5.0573  120.609   5.0573  ?   ?       ?      ? 
1 1 1   -2    2   17 o  155.595   4.7687  155.176   6.6347  156.014   6.8516 -0.8377228 9.537483 
1 1 1   -2    2   18 o   63.160   4.1318   25.979   7.2429  100.342   3.9785 -74.36362 8.263629 
1 1 1   -2    2   19 o  102.274   3.1440  101.542   4.1595  103.005   4.7157 -1.463097 6.288029 
1 1 1   -2    2   20 o   19.140   2.8315   12.331   4.6886   25.950   3.1759 -13.61891 5.663009 
1 1 1   -2    2   21 o   64.120   2.1206   63.983   2.9916   64.258   3.0063 -0.2747688 4.241174 
1 1 1   -2    2   22 o   74.256   2.3487   72.694   3.2853   75.818   3.3574 -3.123932 4.697379 
1 1 1   -2    2   23 o  108.292   4.4582   65.560   7.5515  151.025   4.7412 -85.46401 8.916495 
1 1 1   -2    2   24 o   46.476   3.2294   12.710   5.5993   80.242   3.2192 -67.53140 6.458774 
1 1 1   -2    2   25 o   53.819   2.2503   53.660   3.1358   53.979   3.2284 -0.3190651 4.500634 
1 1 1   -2    2   26 o   74.101   3.9192   74.101   3.9192  ?   ?       ?      ? 
1 1 1   -2    2   27 o   47.228   2.8321   50.312   3.8700   44.144   4.1360 6.167568 5.664243 
1 1 1   -2    2   28 o   51.551   3.9410   51.551   3.9410  ?   ?       ?      ? 
1 1 1   -2    2   29 o   18.273   4.3059   15.857   5.9869   20.689   6.1903 -4.831091 8.611803 
1 1 1   -2    2   30 o   48.069   2.9914   40.413   4.4821   55.725   3.9630 -15.31294 5.982827 
1 1 1   -2    2   31 o   36.717   4.1030   24.886   6.9985   48.549   4.2849 -23.66264 8.206077 
1 1 1   -2    2   32 o   21.336   4.2707   13.232   5.8221   29.440   6.2498 -16.20714 8.541483 
1 1 1   -2    2   33 o   21.861   4.4315   11.214   5.2544   32.507   7.1376 -21.29340 8.863094 
1 1 1   -2    3    1 f   8.8930   1.5386   10.231   2.0081   7.5555   2.3318 2.675014 3.077291 
1 1 1   -2    3    2 o  157.186   6.5488  157.186   6.5488  ?   ?       ?      ? 
1 1 1   -2    3    3 o  239.136   8.6990  239.136   8.6990  ?   ?       ?      ? 
1 1 1   -2    3    4 o  274.547   10.118  ?   ?   274.547   10.118      ?      ? 
1 1 1   -2    3    5 o  166.329   4.8604  166.840   6.7130  165.819   7.0305 1.020569 9.720715 
1 1 1   -2    3    6 o   36.161   1.9942  ?   ?    36.161   1.9942      ?      ? 
1 1 1   -2    3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3    8 o  118.073   6.5281   52.160   12.218  183.985   4.6020 -131.8246 13.05613 
1 1 1   -2    3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3   10 o   73.535   3.6636   73.535   3.6636  ?   ?       ?      ? 
1 1 1   -2    3   11 o   41.680   2.1761   24.688   3.5622   58.672   2.5004 -33.98380 4.352125 
1 1 1   -2    3   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3   13 o  165.652   7.0541  165.652   7.0541  ?   ?       ?      ? 
1 1 1   -2    3   14 o   23.306   4.4885   23.306   4.4885  ?   ?       ?      ? 
1 1 1   -2    3   15 o   95.746   3.3707   93.652   4.7795   97.839   4.7544 -4.187302 6.741464 
1 1 1   -2    3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    3   17 o   75.848   4.6296   33.428   7.9960  118.267   4.6687 -84.83894 9.259178 
1 1 1   -2    3   18 o  100.727   4.1113   71.112   5.9678  130.341   5.6564 -59.22879 8.222508 
1 1 1   -2    3   19 o  117.142   3.5974  113.201   5.0406  121.082   5.1341 -7.880737 7.194855 
1 1 1   -2    3   20 o   59.021   2.1026   59.778   2.7712   58.265   3.1630 1.512882 4.205259 
1 1 1   -2    3   21 o   72.210   3.9745   36.715   7.1424  107.704   3.4892 -70.98877 7.949099 
1 1 1   -2    3   22 o   11.955   3.2648   11.104   4.6066   12.806   4.6276 -1.701945 6.529593 
1 1 1   -2    3   23 o   86.579   3.7061   51.973   6.3787  121.184   3.7754 -69.21106 7.412208 
1 1 1   -2    3   24 o   68.597   2.8198   68.973   4.3922   68.220   3.5375 0.7523041 5.639626 
1 1 1   -2    3   25 o   46.057   2.4502   44.277   3.2878   47.838   3.6336 -3.561043 4.900305 
1 1 1   -2    3   26 o   63.770   3.6163   36.527   5.6069   91.013   4.5688 -54.48627 7.232633 
1 1 1   -2    3   27 o   13.494   3.6428   8.9250   4.2675   18.064   5.9049 -9.138961 7.285623 
1 1 1   -2    3   28 o   25.988   3.8020   25.655   5.3616   26.322   5.3920 -0.6671238 7.603954 
1 1 1   -2    3   29 o   39.310   3.2259   37.135   4.5331   41.486   4.5909 -4.350178 6.451769 
1 1 1   -2    3   30 o   38.594   3.2639   35.566   4.5870   41.622   4.6444 -6.055229 6.527746 
1 1 1   -2    3   31 o   19.399   4.2526   12.538   5.6617   26.261   6.3470 -13.72314 8.505198 
1 1 1   -2    3   32 o   18.613   4.6928   14.535   6.2554   22.692   6.9971 -8.156990 9.385620 
1 1 1   -2    3   33 o   13.962   6.1969   13.962   6.1969  ?   ?       ?      ? 
1 1 1   -2    3   34 o   14.466   4.4318   18.690   7.3402   10.242   4.9684 8.447844 8.863670 
1 1 1   -2    4    1 o  218.320   5.9273  218.354   8.8142  218.286   7.9272 0.6808472E-01 11.85458 
1 1 1   -2    4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4    3 o   77.269   1.8672   78.920   2.1030   75.619   3.0859 3.300903 3.734352 
1 1 1   -2    4    4 o   77.587   1.5292   77.952   2.1712   77.221   2.1541 0.7309189 3.058450 
1 1 1   -2    4    5 o  140.546   4.0214  140.546   4.0214  ?   ?       ?      ? 
1 1 1   -2    4    6 o  115.890   2.9328  120.216   3.1854  111.565   4.9252 8.651413 5.865578 
1 1 1   -2    4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    4    8 o   20.356   1.8863   20.356   1.8863  ?   ?       ?      ? 
1 1 1   -2    4    9 o  130.635   5.7700  ?   ?   130.635   5.7700      ?      ? 
1 1 1   -2    4   10 o  358.448   16.279  358.448   16.279  ?   ?       ?      ? 
1 1 1   -2    4   11 o  308.751   14.941  308.751   14.941  ?   ?       ?      ? 
1 1 1   -2    4   12 o   93.107   5.5625  ?   ?    93.107   5.5625      ?      ? 
1 1 1   -2    4   13 o  234.410   13.614  106.778   23.813  362.043   13.202 -255.2654 27.22770 
1 1 1   -2    4   14 o   76.899   5.2343   25.489   9.1358  128.308   5.1115 -102.8192 10.46855 
1 1 1   -2    4   15 o  128.939   7.1191  128.939   7.1191  ?   ?       ?      ? 
1 1 1   -2    4   16 o   77.247   2.9006   81.752   3.6044   72.742   4.5455 9.009293 5.801157 
1 1 1   -2    4   17 o  134.220   4.5434  128.830   5.8733  139.609   6.9335 -10.77922 9.086753 
1 1 1   -2    4   18 o   80.521   3.7644   49.261   5.7362  111.781   4.8764 -62.51937 7.528831 
1 1 1   -2    4   19 o   18.804   4.3228   18.804   4.3228  ?   ?       ?      ? 
1 1 1   -2    4   20 o  124.228   4.7932   91.481   7.2088  156.975   6.3192 -65.49450 9.586396 
1 1 1   -2    4   21 o  207.276   6.0280  207.926   8.1247  206.625   8.9071 1.301575 12.05605 
1 1 1   -2    4   22 o   81.493   2.6226   88.313   3.3237   74.672   4.0577 13.64063 5.245160 
1 1 1   -2    4   23 o   23.092   2.8480   11.003   4.7605   35.181   3.1276 -24.17878 5.695977 
1 1 1   -2    4   24 o   16.539   3.6367   18.644   5.2302   14.434   5.0544 4.210554 7.273409 
1 1 1   -2    4   25 o   42.807   3.5737   16.617   6.1661   68.998   3.6147 -52.38039 7.147482 
1 1 1   -2    4   26 o   38.724   2.6635   39.613   3.6126   37.834   3.9150 1.778870 5.327061 
1 1 1   -2    4   27 o   77.759   4.6510   77.759   4.6510  ?   ?       ?      ? 
1 1 1   -2    4   28 o   13.896   3.8915   11.718   5.1440   16.074   5.8409 -4.355997 7.783072 
1 1 1   -2    4   29 o   14.219   4.0662   12.525   5.4841   15.914   6.0050 -3.388765 8.132339 
1 1 1   -2    4   30 o   26.766   4.1472   27.285   5.5880   26.246   6.1294 1.039078 8.294325 
1 1 1   -2    4   31 o   22.851   4.8420   22.328   6.9195   23.375   6.7749 -1.046555 9.683961 
1 1 1   -2    4   32 o   16.211   4.5422   15.594   6.3738   16.828   6.4732 -1.234441 9.084420 
1 1 1   -2    4   33 o   19.056   5.4226   19.240   8.3629   18.873   6.9052 0.3670692 10.84524 
1 1 1   -2    4   34 o   24.447   5.0398   29.137   6.9940   19.757   7.2583 9.379965 10.07962 
1 1 1   -2    5    1 o  287.502   11.312  ?   ?   287.502   11.312      ?      ? 
1 1 1   -2    5    2 o  223.632   9.5385  ?   ?   223.632   9.5385      ?      ? 
1 1 1   -2    5    3 o  167.459   4.0271  162.544   4.4489  172.374   6.7139 -9.829926 8.054139 
1 1 1   -2    5    4 o  218.816   5.2970  211.664   6.1105  225.967   8.6543 -14.30246 10.59408 
1 1 1   -2    5    5 o  107.273   2.1705  111.284   2.8351  103.263   3.2874 8.020630 4.341029 
1 1 1   -2    5    6 o   61.957   1.7849   67.300   1.8207   56.614   3.0705 10.68524 3.569761 
1 1 1   -2    5    7 o  185.453   6.7641  185.453   6.7641  ?   ?       ?      ? 
1 1 1   -2    5    8 o  319.074   10.330  319.008   14.622  319.139   14.596 -0.1310120 20.66042 
1 1 1   -2    5    9 o   38.791   1.8246   24.662   3.0536   52.920   1.9979 -28.25796 3.649119 
1 1 1   -2    5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    5   11 o  315.969   14.368  315.969   14.368  ?   ?       ?      ? 
1 1 1   -2    5   12 o  128.288   7.2703  ?   ?   128.288   7.2703      ?      ? 
1 1 1   -2    5   13 o   46.245   3.2036   46.245   3.2036  ?   ?       ?      ? 
1 1 1   -2    5   14 o  250.289   9.7227  250.289   9.7227  ?   ?       ?      ? 
1 1 1   -2    5   15 o   44.115   2.8793   66.504   2.7662   21.727   5.0508 44.77703 5.758668 
1 1 1   -2    5   16 o   46.614   3.4747   16.515   5.9862   76.714   3.5300 -60.19994 6.949476 
1 1 1   -2    5   17 f  149.855   4.7880  144.074   6.4110  155.635   7.1132 -11.56084 9.575933 
1 1 1   -2    5   18 o   65.682   4.6790   22.325   8.0086  109.038   4.8409 -86.71313 9.358011 
1 1 1   -2    5   19 o   25.866   2.2028   26.738   3.0313   24.993   3.1970 1.745314 4.405654 
1 1 1   -2    5   20 o   77.991   2.3771   79.330   3.1920   76.653   3.5233 2.676537 4.754206 
1 1 1   -2    5   21 o  104.586   2.8670  106.030   3.9233  103.142   4.1817 2.887863 5.734038 
1 1 1   -2    5   22 o  140.949   4.8370  140.255   7.6122  141.643   5.9699 -1.387238 9.673919 
1 1 1   -2    5   23 o   63.216   4.2819   19.418   7.7176  107.014   3.7118 -87.59608 8.563766 
1 1 1   -2    5   24 o   25.864   2.8833   22.020   4.4092   29.709   3.7164 -7.688280 5.766570 
1 1 1   -2    5   25 o   38.415   2.5412   42.900   3.6456   33.931   3.5413 8.968620 5.082391 
1 1 1   -2    5   26 o   10.728   3.4073   10.676   4.7112   10.780   4.9237 -0.1038599 6.814597 
1 1 1   -2    5   27 o   93.323   4.1604   99.085   5.1378   87.562   6.5451 11.52296 8.320795 
1 1 1   -2    5   28 o   28.326   3.4933   18.950   5.9685   37.702   3.6319 -18.75163 6.986691 
1 1 1   -2    5   29 o   11.893   3.7412   11.564   5.2644   12.223   5.3171 -0.6584826 7.482307 
1 1 1   -2    5   30 o   26.385   4.1428   23.841   6.2699   28.928   5.4166 -5.086788 8.285611 
1 1 1   -2    5   31 o   13.657   4.1429   14.000   5.9954   13.314   5.7192 0.6860876 8.285777 
1 1 1   -2    5   32 o   19.642   4.5278   14.540   6.1650   24.744   6.6329 -10.20351 9.055505 
1 1 1   -2    5   33 f   14.555   4.4882   15.982   6.8091   13.128   5.8492 2.854383 8.976480 
1 1 1   -2    5   34 o   20.506   4.9791   24.492   7.6067   16.519   6.4269 7.973116 9.958279 
1 1 1   -2    6    1 o  114.451   4.8426  ?   ?   114.451   4.8426      ?      ? 
1 1 1   -2    6    2 o   48.272   1.6588   49.753   1.9269   46.791   2.7007 2.962315 3.317600 
1 1 1   -2    6    3 o  159.798   4.7468  161.140   6.6767  158.456   6.7490 2.684311 9.493516 
1 1 1   -2    6    4 o  168.764   4.7429  165.507   6.4773  172.022   6.9299 -6.515472 9.485716 
1 1 1   -2    6    5 o  101.497   2.0809  101.018   3.0203  101.976   2.8631 -0.9579163 4.161730 
1 1 1   -2    6    6 o  320.491   12.802  ?   ?   320.491   12.802      ?      ? 
1 1 1   -2    6    7 o  158.415   5.4166  158.415   5.4166  ?   ?       ?      ? 
1 1 1   -2    6    8 o  316.232   9.1761  323.148   9.0468  309.316   15.967 13.83191 18.35213 
1 1 1   -2    6    9 o  258.350   11.961  258.350   11.961  ?   ?       ?      ? 
1 1 1   -2    6   10 o  129.893   4.0045  140.230   4.9590  119.557   6.2889 20.67219 8.008909 
1 1 1   -2    6   11 o  131.865   4.1693  118.156   5.9741  145.574   5.8173 -27.41772 8.338523 
1 1 1   -2    6   12 o   97.454   4.5607   97.454   4.5607  ?   ?       ?      ? 
1 1 1   -2    6   13 o  120.498   4.0237  118.700   5.5159  122.297   5.8595 -3.597603 8.047330 
1 1 1   -2    6   14 f   30.901   3.5054   30.901   3.5054  ?   ?       ?      ? 
1 1 1   -2    6   15 o  162.329   6.7188  162.329   6.7188  ?   ?       ?      ? 
1 1 1   -2    6   16 o  190.456   8.6422  190.456   8.6422  ?   ?       ?      ? 
1 1 1   -2    6   17 o   35.697   2.9253   13.036   5.0951   58.358   2.8754 -45.32151 5.850499 
1 1 1   -2    6   18 o  100.045   3.4019  103.513   4.5797   96.576   5.0317 6.936874 6.803776 
1 1 1   -2    6   19 o   55.671   3.8940   22.440   6.8700   88.903   3.6680 -66.46299 7.787908 
1 1 1   -2    6   20 o   73.447   4.8907   20.535   8.5743  126.358   4.7070 -105.8228 9.781308 
1 1 1   -2    6   21 o   82.149   2.4429   87.193   3.1314   77.105   3.7503 10.08789 4.885729 
1 1 1   -2    6   22 o  169.617   4.6929  173.254   6.3599  165.980   6.9025 7.274155 9.385792 
1 1 1   -2    6   23 o   21.932   2.9853   12.701   4.9369   31.163   3.3579 -18.46167 5.970630 
1 1 1   -2    6   24 o   54.784   3.9104   18.553   7.0031   91.015   3.4816 -72.46220 7.820824 
1 1 1   -2    6   25 o   58.995   2.7603   43.838   4.2122   74.153   3.5684 -30.31525 5.520531 
1 1 1   -2    6   26 o  101.621   3.5827  105.746   4.8245   97.496   5.2978 8.249771 7.165369 
1 1 1   -2    6   27 o   42.224   3.8238   17.372   6.3338   67.076   4.2858 -49.70327 7.647542 
1 1 1   -2    6   28 o   47.805   2.8940   48.575   3.8532   47.035   4.3190 1.540882 5.788003 
1 1 1   -2    6   29 o   38.205   3.3862   12.420   5.5543   63.991   3.8750 -51.57035 6.772434 
1 1 1   -2    6   30 o   75.139   3.7425   74.021   5.7299   76.258   4.8159 -2.237000 7.484954 
1 1 1   -2    6   31 o   24.485   3.3890   10.248   4.9585   38.721   4.6211 -28.47333 6.777955 
1 1 1   -2    6   32 o   50.295   3.4493   56.958   4.5290   43.632   5.2036 13.32678 6.898502 
1 1 1   -2    6   33 o   31.608   4.1260   32.044   6.0629   31.172   5.5978 0.8721638 8.251930 
1 1 1   -2    6   34 o   22.664   4.3425   15.624   6.3831   29.705   5.8893 -14.08155 8.684928 
1 1 1   -2    7    1 o  227.500   9.2398  227.500   9.2398  ?   ?       ?      ? 
1 1 1   -2    7    2 o  176.258   6.9262  176.258   6.9262  ?   ?       ?      ? 
1 1 1   -2    7    3 o  161.320   4.3459  163.421   5.8108  159.218   6.4639 4.202377 8.691759 
1 1 1   -2    7    4 o  228.691   5.7079  227.500   6.4575  229.882   9.4140 -2.382385 11.41590 
1 1 1   -2    7    5 o  201.256   5.0523  198.999   5.6701  203.513   8.3637 -4.514023 10.10452 
1 1 1   -2    7    6 o  209.909   4.1169  202.837   6.0159  216.980   5.6218 -14.14227 8.233877 
1 1 1   -2    7    7 o  340.505   8.8621  340.505   8.8621  ?   ?       ?      ? 
1 1 1   -2    7    8 o  174.196   6.3725  174.196   6.3725  ?   ?       ?      ? 
1 1 1   -2    7    9 o  112.598   2.8994  115.031   3.1322  110.165   4.8802 4.865753 5.798825 
1 1 1   -2    7   10 o  314.225   14.462  314.225   14.462  ?   ?       ?      ? 
1 1 1   -2    7   11 o  175.873   5.0139  198.167   6.3105  153.578   7.7934 44.58838 10.02789 
1 1 1   -2    7   12 o   65.856   2.7651   66.174   3.6492   65.538   4.1554 0.6355667 5.530293 
1 1 1   -2    7   13 o   54.396   3.2628   54.396   3.2628  ?   ?       ?      ? 
1 1 1   -2    7   14 o   69.819   3.3103   69.819   3.3103  ?   ?       ?      ? 
1 1 1   -2    7   15 o   83.785   3.1162   82.833   3.5789   84.737   5.1024 -1.903618 6.232424 
1 1 1   -2    7   16 o   86.354   3.2176   76.961   4.6807   95.746   4.4163 -18.78434 6.435272 
1 1 1   -2    7   17 o  173.153   5.7155  179.593   7.4771  166.714   8.6465 12.87892 11.43109 
1 1 1   -2    7   18 o   66.548   3.1939   66.548   3.1939  ?   ?       ?      ? 
1 1 1   -2    7   19 o   55.476   2.9179   32.883   4.7516   78.069   3.3881 -45.18597 5.835873 
1 1 1   -2    7   20 o   14.152   2.9199   8.8792   4.0458   19.425   4.2113 -10.54608 5.839831 
1 1 1   -2    7   21 f  175.091   4.9623  178.458   6.4459  171.724   7.5463 6.734070 9.924523 
1 1 1   -2    7   22 o   37.320   2.2474   44.133   2.9499   30.507   3.3913 13.62660 4.494756 
1 1 1   -2    7   23 f   60.786   2.3271   60.138   3.0903   61.434   3.4801 -1.296429 4.654133 
1 1 1   -2    7   24 o  117.599   3.6024  120.506   4.6364  114.692   5.5147 5.814003 7.204772 
1 1 1   -2    7   25 o  104.556   3.6498  104.884   5.0034  104.229   5.3151 0.6553192 7.299586 
1 1 1   -2    7   26 o   48.253   3.9094   16.528   6.5866   79.978   4.2130 -63.45031 7.818708 
1 1 1   -2    7   27 o   29.970   3.3733   16.893   5.6233   43.046   3.7275 -26.15270 6.746563 
1 1 1   -2    7   28 o   38.737   2.9383   36.217   4.2540   41.257   4.0543 -5.040237 5.876552 
1 1 1   -2    7   29 o   14.048   3.9167   11.549   5.1910   16.547   5.8665 -4.998056 7.833442 
1 1 1   -2    7   30 o   39.503   3.2150   38.881   4.8586   40.125   4.2119 -1.243179 6.430045 
1 1 1   -2    7   31 f   23.530   3.8655   14.995   6.0407   32.064   4.8248 -17.06911 7.730989 
1 1 1   -2    7   32 o   50.323   3.5466   51.768   5.1623   48.878   4.8644 2.889732 7.093136 
1 1 1   -2    7   33 o   13.406   4.0719   12.191   5.5844   14.621   5.9275 -2.430505 8.143751 
1 1 1   -2    7   34 o   16.958   4.7790   14.722   6.8944   19.194   6.6198 -4.472330 9.557996 
1 1 1   -2    8    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8    2 o  233.963   6.7884  233.633   9.4811  234.292   9.7179 -0.6595764 13.57678 
1 1 1   -2    8    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8    5 o  290.850   6.9242  281.409   8.5328  300.291   10.907 -18.88184 13.84839 
1 1 1   -2    8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2    8    7 o  135.602   2.7778  136.276   3.6822  134.928   4.1602 1.348053 5.555697 
1 1 1   -2    8    8 o  162.966   3.7340  161.040   4.4739  164.892   5.9795 -3.851974 7.467985 
1 1 1   -2    8    9 o  233.462   6.8025  227.835   6.8161  239.090   11.774 -11.25571 13.60505 
1 1 1   -2    8   10 o  170.262   4.7922  169.821   6.7428  170.702   6.8115 -0.8805389 9.584473 
1 1 1   -2    8   11 o  155.795   3.9559  157.328   4.6918  154.262   6.3705 3.066818 7.911741 
1 1 1   -2    8   12 o   42.475   1.7119   40.972   2.5119   43.978   2.3267 -3.006187 3.423886 
1 1 1   -2    8   13 o   72.741   2.8231   52.104   4.6571   93.377   3.1924 -41.27289 5.646194 
1 1 1   -2    8   14 o  131.799   3.8888  129.327   5.5361  134.272   5.4627 -4.945541 7.777522 
1 1 1   -2    8   15 o   67.492   2.5502   73.103   2.9536   61.882   4.1583 11.22107 5.100487 
1 1 1   -2    8   16 o  137.366   4.5168  137.087   5.4853  137.646   7.1775 -0.5583801 9.033531 
1 1 1   -2    8   17 o  145.283   4.3688  149.748   5.5870  140.819   6.7179 8.929031 8.737536 
1 1 1   -2    8   18 o   44.844   2.0418   44.853   2.7683   44.835   3.0021 0.1877213E-01 4.083638 
1 1 1   -2    8   19 o   31.705   2.7669   12.690   4.8565   50.721   2.6527 -38.03065 5.533723 
1 1 1   -2    8   20 o   60.387   2.2457   62.327   3.0808   58.447   3.2682 3.880276 4.491402 
1 1 1   -2    8   21 f   77.537   2.7887   57.344   4.6145   97.730   3.1326 -40.38519 5.577358 
1 1 1   -2    8   22 o   71.802   4.9086   22.323   8.8000  121.280   4.3519 -98.95692 9.817250 
1 1 1   -2    8   23 o   12.254   3.4159   10.193   4.6081   14.315   5.0436 -4.122181 6.831734 
1 1 1   -2    8   24 o   71.966   4.8885   21.831   8.7802  122.101   4.3009 -100.2696 9.777000 
1 1 1   -2    8   25 o   72.833   4.9782   20.555   8.6962  125.111   4.8485 -104.5555 9.956467 
1 1 1   -2    8   26 o   34.891   3.3525   14.339   5.7433   55.443   3.4599 -41.10348 6.704937 
1 1 1   -2    8   27 f   19.629   4.1166   17.632   6.0203   21.627   5.6162 -3.994511 8.233194 
1 1 1   -2    8   28 o   13.944   3.8905   12.736   5.2056   15.152   5.7834 -2.416505 7.781100 
1 1 1   -2    8   29 o   43.806   3.6050   14.031   6.0302   73.581   3.9521 -59.55003 7.209944 
1 1 1   -2    8   30 o   25.344   4.0030   23.172   5.8331   27.516   5.4838 -4.343834 8.006028 
1 1 1   -2    8   31 o   17.791   4.2793   13.277   5.7339   22.305   6.3539 -9.028769 8.558584 
1 1 1   -2    8   32 o   13.241   4.0089   14.112   5.9370   12.369   5.3886 1.743538 8.017772 
1 1 1   -2    8   33 o   11.807   3.8117   13.451   5.9411   10.164   4.7771 3.286772 7.623422 
1 1 1   -2    8   34 o   19.494   4.8594   19.817   7.1789   19.172   6.5512 0.6457882 9.718780 
1 1 1   -2    9    1 o  193.964   5.5791  192.061   8.0477  195.866   7.7292 -3.804810 11.15821 
1 1 1   -2    9    2 o   21.642   1.9798   21.007   2.9381   22.278   2.6544 -1.271391 3.959610 
1 1 1   -2    9    3 o  185.580   5.0753  186.182   6.7174  184.977   7.6098 1.205826 10.15051 
1 1 1   -2    9    4 f  238.033   6.1260  238.033   6.1260  ?   ?       ?      ? 
1 1 1   -2    9    5 o  115.349   2.7881  116.629   2.9689  114.069   4.7201 2.560539 5.576180 
1 1 1   -2    9    6 o  258.614   6.2186  257.608   6.6844  259.619   10.488 -2.011322 12.43728 
1 1 1   -2    9    7 o  116.656   2.3286  115.955   3.3264  117.356   3.2595 -1.401535 4.657109 
1 1 1   -2    9    8 o  128.894   3.1969  126.080   3.7699  131.708   5.1641 -5.628143 6.393758 
1 1 1   -2    9    9 o  334.303   9.5853  334.664   9.5577  333.942   16.618 0.7221375 19.17065 
1 1 1   -2    9   10 o  217.624   5.7952  217.624   5.7952  ?   ?       ?      ? 
1 1 1   -2    9   11 o  205.633   5.4582  214.068   8.4263  197.199   6.9401 16.86905 10.91636 
1 1 1   -2    9   12 o  162.523   4.2900  162.844   5.3467  162.202   6.7104 0.6422882 8.580061 
1 1 1   -2    9   13 o  100.796   3.1883  106.338   3.8619   95.254   5.0742 11.08382 6.376683 
1 1 1   -2    9   14 o  115.214   3.3173  108.518   4.9734  121.910   4.3913 -13.39242 6.634594 
1 1 1   -2    9   15 o  106.920   7.0991   37.348   13.156  176.491   5.3385 -139.1423 14.19814 
1 1 1   -2    9   16 o   48.728   3.4696   14.889   6.1398   82.567   3.2332 -67.67746 6.939117 
1 1 1   -2    9   17 f   11.294   4.3352   11.294   4.3352  ?   ?       ?      ? 
1 1 1   -2    9   18 o   69.102   2.7365   54.180   3.8725   84.025   3.8675 -29.84486 5.473020 
1 1 1   -2    9   19 o   42.897   2.0799   52.946   2.6160   32.848   3.2342 20.09832 4.159745 
1 1 1   -2    9   20 o   52.762   4.0407   21.217   7.0216   84.307   4.0008 -63.08984 8.081459 
1 1 1   -2    9   21 o  115.204   3.4152  119.053   4.4917  111.354   5.1459 7.698860 6.830483 
1 1 1   -2    9   22 o   74.126   2.5613   72.946   3.5964   75.305   3.6479 -2.358475 5.122618 
1 1 1   -2    9   23 o   60.288   3.0820   36.984   5.2440   83.592   3.2399 -46.60864 6.164090 
1 1 1   -2    9   24 o   14.943   3.9085   14.645   5.5769   15.241   5.4777 -0.5961866 7.817064 
1 1 1   -2    9   25 o   24.814   3.1675   12.066   5.1565   37.563   3.6799 -25.49773 6.334905 
1 1 1   -2    9   26 o   13.233   3.7099   10.357   4.8216   16.109   5.6395 -5.752367 7.419737 
1 1 1   -2    9   27 o   74.221   3.3260   68.409   4.6531   80.033   4.7537 -11.62406 6.651994 
1 1 1   -2    9   28 o   11.362   3.5683   10.162   4.7770   12.561   5.3019 -2.398532 7.136540 
1 1 1   -2    9   29 o   28.548   3.8408   15.127   6.3602   41.969   4.3075 -26.84221 7.681531 
1 1 1   -2    9   30 o   27.642   3.0222   9.2169   4.4568   46.067   4.0830 -36.85044 6.044340 
1 1 1   -2    9   31 o   26.895   3.8359   31.065   4.7949   22.724   5.9888 8.341026 7.671825 
1 1 1   -2    9   32 o   15.108   4.1931   12.244   5.4781   17.973   6.3497 -5.729527 8.386212 
1 1 1   -2    9   33 o   16.069   4.2716   13.550   5.9207   18.589   6.1589 -5.039144 8.543179 
1 1 1   -2    9   34 o   22.775   4.4731   15.052   6.3218   30.498   6.3301 -15.44635 8.946276 
1 1 1   -2   10    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   10    2 o  217.053   6.1051  225.382   8.9612  208.724   8.2937 16.65779 12.21020 
1 1 1   -2   10    3 o  186.435   6.3832  184.237   9.2720  188.633   8.7755 -4.396194 12.76633 
1 1 1   -2   10    4 o  247.913   8.6964  246.946   13.668  248.880   10.756 -1.933823 17.39279 
1 1 1   -2   10    5 f   95.765   2.5237   95.759   3.3253   95.771   3.7972 -0.1114655E-01 5.047431 
1 1 1   -2   10    6 o  235.120   5.9545  236.539   7.0008  233.701   9.6339 2.837952 11.90901 
1 1 1   -2   10    7 o  358.838   9.4824  348.406   11.111  369.270   15.369 -20.86450 18.96475 
1 1 1   -2   10    8 o  229.082   4.5355  224.666   6.3423  233.498   6.4852 -8.831970 9.070935 
1 1 1   -2   10    9 o  105.096   2.6458  102.747   3.3048  107.447   4.1327 -4.699944 5.291589 
1 1 1   -2   10   10 o  356.947   10.490  356.947   10.490  ?   ?       ?      ? 
1 1 1   -2   10   11 o   92.161   2.7311   95.058   2.6430   89.265   4.7802 5.793648 5.462209 
1 1 1   -2   10   12 o  112.473   3.0255  116.990   3.5057  107.956   4.9319 9.033676 6.050954 
1 1 1   -2   10   13 o   93.230   2.4044   92.099   2.8573   94.362   3.8679 -2.262260 4.808850 
1 1 1   -2   10   14 o  137.713   3.6067  143.374   4.0611  132.053   5.9615 11.32054 7.213313 
1 1 1   -2   10   15 f  125.530   3.9616  146.622   4.7508  104.439   6.3408 42.18302 7.923124 
1 1 1   -2   10   16 o   81.597   2.7292   70.811   4.2272   92.382   3.4533 -21.57051 5.458461 
1 1 1   -2   10   17 o   43.628   1.8799   42.265   2.7593   44.990   2.5540 -2.724323 3.759887 
1 1 1   -2   10   18 o  131.176   3.6338  128.310   5.0040  134.042   5.2705 -5.732574 7.267642 
1 1 1   -2   10   19 o   44.053   2.1794   44.116   3.4001   43.991   2.7275 0.1255531 4.358870 
1 1 1   -2   10   20 o   58.206   2.4557   57.408   3.3239   59.005   3.6158 -1.597111 4.911458 
1 1 1   -2   10   21 o   51.373   3.8103   17.956   6.7563   84.790   3.5250 -66.83391 7.620577 
1 1 1   -2   10   22 o   21.853   3.7540   24.736   4.0879   18.970   6.2974 5.765438 7.507901 
1 1 1   -2   10   23 o   49.889   2.3969   46.263   3.5513   53.514   3.2200 -7.250927 4.793710 
1 1 1   -2   10   24 o   44.118   3.5223   24.997   6.0037   63.238   3.6853 -38.24016 7.044571 
1 1 1   -2   10   25 o   55.567   4.4961   21.287   7.5773   89.847   4.8417 -68.56046 8.992134 
1 1 1   -2   10   26 o   24.025   3.1726   12.551   5.3374   35.498   3.4313 -22.94716 6.345225 
1 1 1   -2   10   27 o   27.059   3.5910   14.260   5.8529   39.858   4.1623 -25.59838 7.182021 
1 1 1   -2   10   28 o   37.085   2.9223   34.915   4.7080   39.254   3.4632 -4.338760 5.844555 
1 1 1   -2   10   29 o   60.685   3.2936   62.046   4.9310   59.324   4.3678 2.722420 6.587262 
1 1 1   -2   10   30 o   13.796   4.0553   16.247   6.3510   11.344   5.0443 4.903043 8.110509 
1 1 1   -2   10   31 o   25.159   4.1888   17.424   6.7571   32.895   4.9523 -15.47153 8.377537 
1 1 1   -2   10   32 o   16.301   4.4575   16.782   6.3680   15.819   6.2391 0.9627743 8.914994 
1 1 1   -2   10   33 o   12.402   3.8668   11.012   5.1848   13.792   5.7383 -2.780336 7.733691 
1 1 1   -2   10   34 o   30.019   4.3019   33.863   5.5601   26.176   6.5659 7.686872 8.603805 
1 1 1   -2   11    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   11    2 o  238.224   7.5459  236.474   10.738  239.975   10.605 -3.501190 15.09179 
1 1 1   -2   11    3 o  189.761   5.2928  193.493   7.5471  186.029   7.4226 7.463501 10.58554 
1 1 1   -2   11    4 o  108.376   3.0902  106.477   3.1959  110.275   5.2899 -3.797783 6.180323 
1 1 1   -2   11    5 o   76.813   1.9695   78.824   2.5156   74.801   3.0310 4.022827 3.938929 
1 1 1   -2   11    6 o   51.679   1.6390   47.540   1.7410   55.817   2.7775 -8.276878 3.278093 
1 1 1   -2   11    7 o  189.196   5.4617  188.646   5.6954  189.747   9.3212 -1.100723 10.92346 
1 1 1   -2   11    8 o  391.092   11.245  389.444   10.777  392.739   19.740 -3.294739 22.49074 
1 1 1   -2   11    9 o   25.070   1.9514   24.039   2.3000   26.100   3.1532 -2.061295 3.902879 
1 1 1   -2   11   10 o   88.882   2.2061   88.150   2.6849   89.614   3.5012 -1.464737 4.412129 
1 1 1   -2   11   11 o  183.982   4.7995  177.878   7.2910  190.086   6.2437 -12.20758 9.599069 
1 1 1   -2   11   12 o  152.152   4.3433  167.669   4.3305  136.635   7.5301 31.03407 8.686525 
1 1 1   -2   11   13 o   26.883   1.6224   26.166   1.9489   27.600   2.5944 -1.433371 3.244866 
1 1 1   -2   11   14 o   54.939   1.8258   49.940   2.2731   59.938   2.8577 -9.998653 3.651529 
1 1 1   -2   11   15 o   17.649   2.4543   13.124   3.9210   22.173   2.9530 -9.049483 4.908600 
1 1 1   -2   11   16 o   87.422   2.7272   88.004   4.0842   86.839   3.6152 1.164703 5.454406 
1 1 1   -2   11   17 o   80.949   2.6598   71.932   4.2168   89.967   3.2428 -18.03472 5.319525 
1 1 1   -2   11   18 f  122.227   3.1885  135.059   4.2925  109.394   4.7160 25.66506 6.376995 
1 1 1   -2   11   19 o  239.878   6.4312  235.606   9.0778  244.151   9.1124 -8.545334 12.86243 
1 1 1   -2   11   20 o   37.719   2.3125   32.136   3.5723   43.303   2.9377 -11.16731 4.625067 
1 1 1   -2   11   21 o   77.049   3.0263   80.111   4.7202   73.987   3.7888 6.123291 6.052672 
1 1 1   -2   11   22 o  118.495   3.6906  117.900   5.2984  119.091   5.1389 -1.190689 7.381137 
1 1 1   -2   11   23 o   25.584   3.4964   16.407   5.9175   34.761   3.7261 -18.35386 6.992887 
1 1 1   -2   11   24 o   47.816   3.8237   17.162   6.7029   78.469   3.6815 -61.30776 7.647381 
1 1 1   -2   11   25 o   18.436   3.3206   9.8501   4.5523   27.023   4.8355 -17.17261 6.641163 
1 1 1   -2   11   26 o   33.519   3.3957   14.637   5.8714   52.401   3.4133 -37.76364 6.791442 
1 1 1   -2   11   27 o   27.714   3.2740   12.265   5.3492   43.163   3.7765 -30.89828 6.547963 
1 1 1   -2   11   28 o   14.935   5.7621   14.935   5.7621  ?   ?       ?      ? 
1 1 1   -2   11   29 o   25.129   3.8317   14.735   6.1746   35.523   4.5391 -20.78741 7.663488 
1 1 1   -2   11   30 o   11.859   3.7880   11.875   5.5007   11.843   5.2094 0.3221321E-01 7.575942 
1 1 1   -2   11   31 o   42.246   3.4785   43.915   5.1191   40.577   4.7111 3.338692 6.956973 
1 1 1   -2   11   32 o   14.995   4.4325   14.809   6.5323   15.181   5.9933 -0.3721905 8.865098 
1 1 1   -2   11   33 o   14.658   4.0369   19.670   6.6386   9.6463   4.5950 10.02374 8.073714 
1 1 1   -2   11   34 o   12.840   4.1129   12.574   5.6552   13.106   5.9733 -0.5315800 8.225714 
1 1 1   -2   12    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   12    2 f   60.336   1.9756   58.474   2.7809   62.198   2.8067 -3.724052 3.951126 
1 1 1   -2   12    3 o  195.536   5.7484  189.099   8.4827  201.973   7.7601 -12.87427 11.49672 
1 1 1   -2   12    4 o  149.493   4.2942  147.682   4.1072  151.305   7.5426 -3.623108 8.588377 
1 1 1   -2   12    5 o   73.919   2.1524   66.166   2.6792   81.673   3.3695 -15.50689 4.304808 
1 1 1   -2   12    6 o  191.816   4.6238  190.925   5.8663  192.708   7.1488 -1.783127 9.247650 
1 1 1   -2   12    7 o  144.285   4.1674  144.946   4.3589  143.624   7.1041 1.321289 8.334779 
1 1 1   -2   12    8 o  119.888   3.2843  114.146   3.7977  125.629   5.3595 -11.48344 6.568626 
1 1 1   -2   12    9 f   84.438   1.7991   84.856   2.4068   84.020   2.6748 0.8353043 3.598241 
1 1 1   -2   12   10 o  117.165   2.6672  117.035   3.4579  117.295   4.0619 -0.2599182 5.334445 
1 1 1   -2   12   11 o   86.751   2.1367   86.458   2.7554   87.043   3.2665 -0.5843048 4.273433 
1 1 1   -2   12   12 o   32.501   1.6055   32.277   2.1359   32.725   2.3977 -0.4484253 3.211031 
1 1 1   -2   12   13 o   46.826   1.4610   45.952   1.7250   47.699   2.3585 -1.747334 2.922021 
1 1 1   -2   12   14 o  142.663   3.6659  145.637   4.1205  139.690   6.0643 5.946671 7.331748 
1 1 1   -2   12   15 o  122.648   2.9067  121.382   3.5906  123.913   4.5721 -2.530922 5.813431 
1 1 1   -2   12   16 o  127.166   3.0532  128.723   3.4994  125.610   5.0043 3.112686 6.106467 
1 1 1   -2   12   17 o   62.441   1.9399   62.856   2.1657   62.026   3.2191 0.8291664 3.879776 
1 1 1   -2   12   18 o   52.858   3.0861   31.506   4.9787   74.210   3.6482 -42.70406 6.172263 
1 1 1   -2   12   19 o  124.461   3.8307  125.676   4.7177  123.246   6.0365 2.429604 7.661313 
1 1 1   -2   12   20 o   46.112   3.5431   16.575   6.4536   75.649   2.9268 -59.07391 7.086289 
1 1 1   -2   12   21 o   92.280   2.8038   90.447   3.9899   94.113   3.9402 -3.666794 5.607552 
1 1 1   -2   12   22 o   99.977   5.4599   60.734   8.0594  139.221   7.3679 -78.48697 10.91976 
1 1 1   -2   12   23 o   19.590   3.3997   13.223   5.4683   25.956   4.0409 -12.73316 6.799318 
1 1 1   -2   12   24 o   22.158   3.7030   23.522   5.5838   20.794   4.8651 2.727949 7.405952 
1 1 1   -2   12   25 o   30.423   3.2723   35.839   3.9789   25.008   5.1961 10.83072 6.544519 
1 1 1   -2   12   26 o   92.070   3.9719   96.483   4.7852   87.657   6.3408 8.826096 7.943803 
1 1 1   -2   12   27 o   36.231   2.9310   36.715   4.0075   35.747   4.2782 0.9678726 5.861991 
1 1 1   -2   12   28 o   30.411   3.2873   31.385   4.7716   29.436   4.5229 1.949503 6.574571 
1 1 1   -2   12   29 o   44.452   3.3242   46.201   4.9148   42.702   4.4772 3.498280 6.648323 
1 1 1   -2   12   30 o   28.476   4.0624   17.719   6.9364   39.232   4.2306 -21.51325 8.124771 
1 1 1   -2   12   31 o   33.889   4.0857   20.385   7.2433   47.392   3.7825 -27.00665 8.171429 
1 1 1   -2   12   32 f   15.247   4.4632   15.784   6.6972   14.709   5.9016 1.074709 8.926470 
1 1 1   -2   12   33 o   13.792   4.2304   15.177   6.5639   12.407   5.3387 2.769630 8.460859 
1 1 1   -2   13    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   13    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   13    3 o   77.826   2.6547   76.893   3.2836   78.759   4.1723 -1.866135 5.309390 
1 1 1   -2   13    4 o  156.483   4.4542  152.378   4.1525  160.588   7.8813 -8.210556 8.908303 
1 1 1   -2   13    5 o  105.955   3.0986  107.092   3.2212  104.817   5.2942 2.274902 6.197183 
1 1 1   -2   13    6 o  158.888   4.5351  157.901   4.5289  159.876   7.8587 -1.974838 9.070265 
1 1 1   -2   13    7 o  124.992   3.3123  120.086   3.7812  129.897   5.4394 -9.810310 6.624569 
1 1 1   -2   13    8 o   89.072   2.4862   86.124   2.7906   92.020   4.1155 -5.896271 4.972411 
1 1 1   -2   13    9 o   74.322   2.2441   74.594   2.4616   74.050   3.7529 0.5434723 4.488166 
1 1 1   -2   13   10 o  180.920   4.5013  187.639   5.2095  174.201   7.3423 13.43825 9.002633 
1 1 1   -2   13   11 o  218.789   5.0639  217.725   6.3862  219.853   7.8607 -2.127502 10.12785 
1 1 1   -2   13   12 o   95.595   2.3837   95.766   2.8777   95.424   3.8008 0.3415604 4.767365 
1 1 1   -2   13   13 o   64.810   1.7753   65.276   2.1366   64.344   2.8358 0.9317932 3.550646 
1 1 1   -2   13   14 o   66.995   1.7943   66.594   2.1559   67.396   2.8689 -0.8018112 3.588637 
1 1 1   -2   13   15 o   83.983   2.3222   89.892   2.4797   78.074   3.9270 11.81751 4.644380 
1 1 1   -2   13   16 o  108.109   2.8993  108.493   3.4853  107.725   4.6343 0.7677231 5.798649 
1 1 1   -2   13   17 o   18.202   2.8253   14.232   3.9729   22.172   4.0182 -7.940439 5.650603 
1 1 1   -2   13   18 o   65.767   2.0982   66.356   2.2914   65.178   3.5156 1.178513 4.196438 
1 1 1   -2   13   19 o   81.792   2.6768   80.461   3.8494   83.123   3.7206 -2.662102 5.353577 
1 1 1   -2   13   20 o  102.675   3.4267  113.407   3.9769   91.944   5.5816 21.46333 6.853482 
1 1 1   -2   13   21 o   12.212   3.5094   11.862   5.0454   12.562   4.8791 -0.7005386 7.018706 
1 1 1   -2   13   22 o   33.097   2.6424   35.132   3.5938   31.062   3.8747 4.069515 5.284719 
1 1 1   -2   13   23 o   62.302   2.6423   61.963   3.5254   62.642   3.9367 -0.6793404 5.284511 
1 1 1   -2   13   24 o   16.029   3.6380   11.829   5.0619   20.228   5.2265 -8.398615 7.275946 
1 1 1   -2   13   25 o   58.298   4.6741   22.225   8.0139   94.371   4.8132 -72.14558 9.348262 
1 1 1   -2   13   26 o   33.414   3.0338   11.022   5.1581   55.807   3.1953 -44.78481 6.067626 
1 1 1   -2   13   27 o   17.339   4.1912   17.658   6.3146   17.019   5.5127 0.6394920 8.382387 
1 1 1   -2   13   28 o   24.293   3.6974   16.649   6.1957   31.936   4.0367 -15.28691 7.394728 
1 1 1   -2   13   29 o   19.895   3.8303   12.051   5.4660   27.740   5.3674 -15.68853 7.660636 
1 1 1   -2   13   30 o   29.915   3.8883   24.054   6.4789   35.776   4.3011 -11.72199 7.776625 
1 1 1   -2   13   31 o   13.631   4.1586   17.393   6.9402   9.8689   4.5837 7.524068 8.317299 
1 1 1   -2   13   32 o   19.066   4.1584   12.766   5.9780   25.365   5.7820 -12.59923 8.316756 
1 1 1   -2   13   33 o   13.970   4.2663   13.357   6.1951   14.583   5.8674 -1.226273 8.532653 
1 1 1   -2   14    1 o  145.081   6.9514  145.081   6.9514  ?   ?       ?      ? 
1 1 1   -2   14    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   14    3 o   90.981   2.4275   89.548   2.6040   92.414   4.0975 -2.866127 4.854949 
1 1 1   -2   14    4 o  153.420   4.3622  152.252   4.3618  154.588   7.5558 -2.335724 8.724413 
1 1 1   -2   14    5 o  119.903   2.9279  121.000   3.7428  118.806   4.5035 2.193909 5.855737 
1 1 1   -2   14    6 o  121.820   2.7495  123.410   3.2152  120.230   4.4611 3.179436 5.498978 
1 1 1   -2   14    7 o  103.081   2.5880  106.179   3.1944   99.982   4.0727 6.196655 5.176048 
1 1 1   -2   14    8 o  132.435   3.7516  135.268   3.9057  129.602   6.4066 5.666351 7.503232 
1 1 1   -2   14    9 o   72.797   2.2221   72.793   2.3170   72.801   3.7924 -0.7850647E-02 4.444160 
1 1 1   -2   14   10 o   42.822   1.9053   42.822   1.9053  ?   ?       ?      ? 
1 1 1   -2   14   11 o  141.194   3.8171  151.900   4.2129  130.488   6.3665 21.41194 7.634203 
1 1 1   -2   14   12 o   60.472   1.9714   59.061   3.0541   61.884   2.4937 -2.823093 3.942860 
1 1 1   -2   14   13 o   40.409   1.5723   39.106   1.9337   41.712   2.4798 -2.605633 3.144659 
1 1 1   -2   14   14 o   83.205   2.1485   80.589   2.4381   85.822   3.5383 -5.233505 4.296935 
1 1 1   -2   14   15 o  143.217   4.2103  147.678   4.0101  138.755   7.4045 8.923889 8.420697 
1 1 1   -2   14   16 o   85.942   2.6026   88.789   2.6644   83.096   4.4716 5.693222 5.205180 
1 1 1   -2   14   17 o   40.868   1.8487   39.332   2.2012   42.403   2.9709 -3.070553 3.697497 
1 1 1   -2   14   18 o  145.464   3.8156  144.079   4.2966  146.850   6.3067 -2.771759 7.631163 
1 1 1   -2   14   19 o  139.104   3.8219  146.780   5.2951  131.428   5.5125 15.35242 7.643701 
1 1 1   -2   14   20 o   57.601   2.1166   57.073   2.3657   58.129   3.5104 -1.056328 4.233163 
1 1 1   -2   14   21 o   62.005   2.2339   61.549   2.5324   62.462   3.6808 -0.9131355 4.467839 
1 1 1   -2   14   22 o   28.439   3.1154   11.632   5.1441   45.247   3.5158 -33.61520 6.230728 
1 1 1   -2   14   23 o   43.377   2.6615   44.195   3.4992   42.559   4.0111 1.635883 5.322954 
1 1 1   -2   14   24 o   22.586   3.8184   25.259   5.5746   19.913   5.2197 5.346855 7.636858 
1 1 1   -2   14   25 o   16.041   3.9694   14.104   5.6785   17.977   5.5479 -3.873904 7.938776 
1 1 1   -2   14   26 o   48.984   2.7589   45.797   4.0043   52.170   3.7964 -6.372971 5.517892 
1 1 1   -2   14   27 o   20.526   3.9468   14.867   5.9699   26.184   5.1644 -11.31703 7.893655 
1 1 1   -2   14   28 o   21.210   4.3319   18.615   6.4017   23.804   5.8377 -5.189550 8.663701 
1 1 1   -2   14   29 o   36.525   2.9777   38.818   4.2808   34.232   4.1403 4.586040 5.955431 
1 1 1   -2   14   30 o   44.485   3.5356   47.903   4.4777   41.067   5.4729 6.835571 7.071207 
1 1 1   -2   14   31 o   50.133   4.0512   46.703   7.2247   53.564   3.6678 -6.860596 8.102392 
1 1 1   -2   14   32 o   15.100   4.4330   16.634   6.8085   13.567   5.6791 3.066999 8.866087 
1 1 1   -2   14   33 o   17.583   4.5242   15.152   6.4740   20.013   6.3215 -4.860512 9.048419 
1 1 1   -2   15    1 o   64.826   2.2248   64.631   3.4920   65.022   2.7575 -0.3910217 4.449520 
1 1 1   -2   15    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   15    3 o  111.638   2.6734  111.871   3.0044  111.405   4.4229 0.4663773 5.346770 
1 1 1   -2   15    4 o  120.071   3.0781  111.535   3.5440  128.607   5.0338 -17.07224 6.156201 
1 1 1   -2   15    5 o   81.183   2.2719   82.653   2.3174   79.713   3.9084 2.940132 4.543749 
1 1 1   -2   15    6 o   25.168   2.3388   23.992   2.4102   26.345   4.0088 -2.352900 4.677566 
1 1 1   -2   15    7 o   68.837   1.8973   67.357   2.0915   70.318   3.1662 -2.961830 3.794597 
1 1 1   -2   15    8 o   54.030   1.8326   53.209   1.9852   54.851   3.0810 -1.642193 3.665221 
1 1 1   -2   15    9 o   69.759   1.8628   71.706   2.0970   67.813   3.0794 3.892197 3.725586 
1 1 1   -2   15   10 o  104.199   2.9242  105.128   3.1160  103.271   4.9492 1.857544 5.848435 
1 1 1   -2   15   11 o   71.819   2.5383   71.819   2.5383  ?   ?       ?      ? 
1 1 1   -2   15   12 o   32.108   1.7060   31.661   2.0741   32.556   2.7091 -0.8948498 3.411903 
1 1 1   -2   15   13 o   54.836   1.7977   56.812   2.0357   52.860   2.9635 3.952026 3.595355 
1 1 1   -2   15   14 o   80.487   2.2381   83.235   2.5508   77.740   3.6782 5.495033 4.476121 
1 1 1   -2   15   15 o  121.270   2.7993  117.360   3.3662  125.181   4.4735 -7.821297 5.598530 
1 1 1   -2   15   16 o   39.970   1.8136   40.528   2.2858   39.411   2.8162 1.117542 3.627109 
1 1 1   -2   15   17 o   96.939   3.0330   96.701   4.2111   97.178   4.3660 -0.4771118 6.065902 
1 1 1   -2   15   18 o   88.733   2.2351   88.435   2.7757   89.031   3.5039 -0.5959625 4.470132 
1 1 1   -2   15   19 o   72.247   2.4400   69.880   3.5569   74.615   3.3411 -4.734634 4.880037 
1 1 1   -2   15   20 o   28.586   2.4099   28.472   2.9294   28.701   3.8274 -0.2293587 4.819779 
1 1 1   -2   15   21 o   60.233   2.3491   64.007   2.3198   56.459   4.0856 7.547859 4.698215 
1 1 1   -2   15   22 o   50.042   2.3833   52.895   3.3250   47.189   3.4153 5.706730 4.766501 
1 1 1   -2   15   23 o   38.942   2.0891   38.785   2.3125   39.099   3.4799 -0.3137741 4.178154 
1 1 1   -2   15   24 o   45.613   2.2938   43.488   2.6284   47.738   3.7600 -4.250668 4.587609 
1 1 1   -2   15   25 o   65.752   3.0736   70.477   3.6861   61.027   4.9194 9.450611 6.147165 
1 1 1   -2   15   26 f   38.569   2.8320   38.591   4.2637   38.547   3.7284 0.4403687E-01 5.663908 
1 1 1   -2   15   27 o   14.372   3.9925   15.308   6.0304   13.435   5.2340 1.873721 7.985000 
1 1 1   -2   15   28 o   54.486   2.7662   54.016   4.0744   54.955   3.7425 -0.9392776 5.532396 
1 1 1   -2   15   29 o   35.252   3.0431   36.415   4.6376   34.090   3.9414 2.324715 6.086225 
1 1 1   -2   15   30 f   36.151   3.3014   34.984   5.0822   37.319   4.2153 -2.334690 6.602879 
1 1 1   -2   15   31 o   25.625   3.1791   10.659   5.1151   40.591   3.7764 -29.93253 6.358133 
1 1 1   -2   15   32 o   29.501   4.1613   18.252   6.7360   40.750   4.8880 -22.49797 8.322598 
1 1 1   -2   16    1 o   37.787   2.2907   38.431   3.0652   37.143   3.4048 1.288582 4.581307 
1 1 1   -2   16    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   16    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   16    4 o  117.449   3.2662  116.808   3.3856  118.090   5.5866 -1.282219 6.532426 
1 1 1   -2   16    5 o   79.507   2.4092   79.807   2.3775   79.207   4.1911 0.5999985 4.818437 
1 1 1   -2   16    6 o   60.922   1.9250   59.671   2.0706   62.173   3.2457 -2.501305 3.849966 
1 1 1   -2   16    7 o  112.463   3.1511  112.607   3.2107  112.319   5.4230 0.2879944 6.302181 
1 1 1   -2   16    8 o   79.889   2.3175   78.395   2.4120   81.383   3.9581 -2.988319 4.635093 
1 1 1   -2   16    9 o   90.147   2.4969   90.376   2.7717   89.917   4.1540 0.4585648 4.993756 
1 1 1   -2   16   10 o   89.508   2.2496   89.598   2.6273   89.419   3.6525 0.1786804 4.499259 
1 1 1   -2   16   11 o  140.620   4.0352  140.620   4.0352  ?   ?       ?      ? 
1 1 1   -2   16   12 o  111.563   3.1034  111.563   3.1034  ?   ?       ?      ? 
1 1 1   -2   16   13 o   94.826   2.9582  104.066   2.8199   85.587   5.2011 18.47903 5.916372 
1 1 1   -2   16   14 f   57.486   1.6799   55.910   2.0959   59.062   2.6260 -3.152367 3.359841 
1 1 1   -2   16   15 o   83.449   2.4838   83.981   2.6350   82.917   4.2113 1.064766 4.967690 
1 1 1   -2   16   16 o   84.533   2.9164   81.470   2.8663   87.596   5.0799 -6.125610 5.832731 
1 1 1   -2   16   17 o   66.303   2.4204   69.512   2.2446   63.093   4.2890 6.418781 4.840866 
1 1 1   -2   16   18 o  104.340   3.7365  107.687   3.4132  100.994   6.6480 6.693420 7.473026 
1 1 1   -2   16   19 o   74.056   2.6024   74.056   2.6024  ?   ?       ?      ? 
1 1 1   -2   16   20 o   72.283   2.3287   71.716   2.7572   72.851   3.7535 -1.134720 4.657397 
1 1 1   -2   16   21 o   48.520   1.9820   42.256   2.5997   54.784   2.9925 -12.52776 3.964018 
1 1 1   -2   16   22 o   43.690   2.4160   46.102   3.2916   41.279   3.5376 4.822681 4.832096 
1 1 1   -2   16   23 o   48.556   1.9482   49.046   2.3782   48.065   3.0864 0.9807777 3.896364 
1 1 1   -2   16   24 o   28.619   2.5793   30.814   3.0561   26.424   4.1558 4.389824 5.158518 
1 1 1   -2   16   25 o   18.696   3.4785   20.536   4.4309   16.856   5.3634 3.679483 6.956966 
1 1 1   -2   16   26 o   27.608   2.8007   28.228   3.3735   26.987   4.4715 1.240988 5.601362 
1 1 1   -2   16   27 o   47.551   2.5487   49.878   2.9867   45.225   4.1308 4.652519 5.097444 
1 1 1   -2   16   28 o   36.955   2.9982   37.502   4.5257   36.409   3.9339 1.092728 5.996408 
1 1 1   -2   16   29 o   21.196   4.9324   21.837   6.4978   20.554   7.4224 1.282869 9.864747 
1 1 1   -2   16   30 o   36.987   3.1907   38.660   4.5200   35.313   4.5047 3.347748 6.381484 
1 1 1   -2   16   31 o   15.495   4.1699   13.504   5.9231   17.486   5.8709 -3.981825 8.339740 
1 1 1   -2   16   32 o   15.049   4.2994   15.249   6.2577   14.850   5.8975 0.3991213 8.598826 
1 1 1   -2   17    1 o  106.576   3.1864  107.117   4.5222  106.035   4.4902 1.081856 6.372762 
1 1 1   -2   17    2 o   24.268   4.4727   24.268   4.4727  ?   ?       ?      ? 
1 1 1   -2   17    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   17    4 o   42.665   1.7245   45.104   1.9649   40.225   2.8346 4.879841 3.449077 
1 1 1   -2   17    5 o  104.675   3.0145  106.212   3.1987  103.138   5.1106 3.073555 6.029029 
1 1 1   -2   17    6 o   79.567   2.3028   79.743   2.3931   79.391   3.9351 0.3518600 4.605604 
1 1 1   -2   17    7 o   89.838   2.2974   91.612   2.6818   88.064   3.7310 3.548149 4.594847 
1 1 1   -2   17    8 o   83.761   2.2265   84.631   2.5301   82.891   3.6643 1.740074 4.452927 
1 1 1   -2   17    9 o  234.339   5.6980  241.734   6.4374  226.943   9.4037 14.79102 11.39604 
1 1 1   -2   17   10 o  108.569   2.9444  109.176   3.1060  107.961   5.0031 1.215576 5.888827 
1 1 1   -2   17   11 o   35.652   2.2845   35.652   2.2845  ?   ?       ?      ? 
1 1 1   -2   17   12 o   53.204   2.1523   53.204   2.1523  ?   ?       ?      ? 
1 1 1   -2   17   13 o   45.176   2.1173   45.176   2.1173  ?   ?       ?      ? 
1 1 1   -2   17   14 o   30.303   2.1480   29.438   2.6931   31.168   3.3471 -1.729710 4.296034 
1 1 1   -2   17   15 o   69.029   2.0594   66.012   2.4370   72.046   3.3205 -6.034050 4.118785 
1 1 1   -2   17   16 o  124.218   3.6894  124.858   3.7924  123.578   6.3295 1.280083 7.378720 
1 1 1   -2   17   17 o  131.899   3.8423  132.805   5.3887  130.992   5.4786 1.812729 7.684642 
1 1 1   -2   17   18 f   17.795   3.3211   20.495   3.8136   15.094   5.4383 5.401433 6.642162 
1 1 1   -2   17   19 o   12.657   3.3959   11.117   4.4522   14.196   5.1291 -3.078640 6.791867 
1 1 1   -2   17   20 o   87.897   3.1352   86.849   3.8752   88.944   4.9297 -2.095261 6.270480 
1 1 1   -2   17   21 o   19.301   3.1502   21.910   3.6404   16.692   5.1423 5.218115 6.300476 
1 1 1   -2   17   22 o   62.239   2.2501   60.826   2.6409   63.651   3.6440 -2.825077 4.500297 
1 1 1   -2   17   23 o   25.656   2.8613   22.011   4.2212   29.301   3.8639 -7.290297 5.722630 
1 1 1   -2   17   24 o   10.123   3.2191   9.1840   4.1768   11.063   4.8995 -1.878966 6.438215 
1 1 1   -2   17   25 o   43.463   2.1962   42.203   2.7765   44.723   3.4035 -2.519455 4.392317 
1 1 1   -2   17   26 o   12.837   3.5260   11.658   4.6047   14.015   5.3411 -2.356576 7.051996 
1 1 1   -2   17   27 o   22.218   3.2947   22.290   4.1770   22.146   5.0964 0.1443977 6.589395 
1 1 1   -2   17   28 o   21.930   3.6940   19.427   5.6773   24.432   4.7276 -5.005220 7.387965 
1 1 1   -2   17   29 o   15.533   4.0596   16.055   5.7877   15.012   5.6943 1.042712 8.119266 
1 1 1   -2   17   30 o   22.170   3.6714   23.588   4.4984   20.753   5.8037 2.835001 7.342899 
1 1 1   -2   17   31 o   15.156   4.5470   14.441   5.9753   15.870   6.8554 -1.429173 9.093967 
1 1 1   -2   18    1 o   83.800   2.8888   82.448   4.0316   85.152   4.1384 -2.704033 5.777547 
1 1 1   -2   18    2 o   53.273   2.4139   52.585   3.5145   53.961   3.3099 -1.375443 4.827730 
1 1 1   -2   18    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   18    4 o   33.356   2.2348   34.000   2.2362   32.711   3.8701 1.288685 4.469695 
1 1 1   -2   18    5 o   98.265   2.5511   92.665   3.0013  103.864   4.1262 -11.19858 5.102267 
1 1 1   -2   18    6 o   85.185   2.4784   86.439   2.6478   83.932   4.1903 2.506622 4.956809 
1 1 1   -2   18    7 o   44.440   1.7486   45.373   2.0775   43.507   2.8132 1.866894 3.497168 
1 1 1   -2   18    8 o   99.471   2.7895   99.897   2.9532   99.045   4.7333 0.8521423 5.579022 
1 1 1   -2   18    9 o   96.837   2.6263   95.748   3.0897   97.926   4.2477 -2.177406 5.252561 
1 1 1   -2   18   10 o   54.215   1.8398   54.625   2.1147   53.805   3.0111 0.8203201 3.679515 
1 1 1   -2   18   11 o   84.373   2.4297   86.589   2.5365   82.156   4.1447 4.432541 4.859320 
1 1 1   -2   18   12 o   73.320   2.5646   73.320   2.5646  ?   ?       ?      ? 
1 1 1   -2   18   13 o   49.884   2.1151   49.884   2.1151  ?   ?       ?      ? 
1 1 1   -2   18   14 o   88.873   2.6996   88.873   2.6996  ?   ?       ?      ? 
1 1 1   -2   18   15 o   83.973   2.6820   83.451   2.7672   84.496   4.5951 -1.045036 5.363985 
1 1 1   -2   18   16 o  167.477   5.1146  172.297   4.9723  162.657   8.9394 9.640320 10.22918 
1 1 1   -2   18   17 o   81.513   2.3765   80.907   2.7262   82.120   3.8933 -1.213615 4.752910 
1 1 1   -2   18   18 o   76.562   2.4505   73.615   3.5329   79.508   3.3970 -5.892288 4.901093 
1 1 1   -2   18   19 o   84.669   2.9263   85.121   2.7751   84.217   5.1528 0.9038925 5.852549 
1 1 1   -2   18   20 o   61.317   2.3555   67.991   2.3470   54.643   4.0847 13.34738 4.711009 
1 1 1   -2   18   21 o   55.922   2.3457   55.922   2.3457  ?   ?       ?      ? 
1 1 1   -2   18   22 o   21.246   3.1334   25.107   3.1843   17.385   5.3975 7.722240 6.266808 
1 1 1   -2   18   23 f   31.261   2.5726   28.654   3.2276   33.868   4.0070 -5.214317 5.145256 
1 1 1   -2   18   24 o   11.762   3.3602   10.602   4.4482   12.923   5.0375 -2.320629 6.720313 
1 1 1   -2   18   25 o   67.414   2.4602   67.286   3.5680   67.542   3.3881 -0.2569504 4.920310 
1 1 1   -2   18   26 o   23.460   3.1241   19.125   4.3973   27.795   4.4388 -8.670124 6.248142 
1 1 1   -2   18   27 o   21.885   3.5424   16.078   5.6465   27.691   4.2793 -11.61306 7.084831 
1 1 1   -2   18   28 o   28.346   3.2351   23.398   5.2855   33.295   3.7320 -9.896574 6.470230 
1 1 1   -2   18   29 o   32.486   3.1672   26.836   5.1902   38.136   3.6313 -11.30017 6.334426 
1 1 1   -2   18   30 o   11.052   3.3491   8.8720   4.0929   13.233   5.3024 -4.360662 6.698277 
1 1 1   -2   18   31 o   14.131   4.0066   15.075   5.8095   13.187   5.5191 1.887317 8.013174 
1 1 1   -2   19    1 o   52.093   2.1364   50.773   3.3586   53.412   2.6414 -2.638996 4.272783 
1 1 1   -2   19    2 o   67.077   1.9719   68.063   2.3785   66.090   3.1459 1.973389 3.943794 
1 1 1   -2   19    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   19    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   19    5 o   67.803   2.1335   68.890   2.2417   66.715   3.6308 2.174690 4.267079 
1 1 1   -2   19    6 o   49.219   1.7967   50.663   2.1216   47.774   2.9001 2.889095 3.593318 
1 1 1   -2   19    7 o   25.250   2.3095   24.191   3.1172   26.308   3.4084 -2.116699 4.618929 
1 1 1   -2   19    8 o   84.696   2.2960   86.766   2.6825   82.625   3.7270 4.140488 4.591957 
1 1 1   -2   19    9 o   54.973   1.9370   54.861   2.1519   55.086   3.2212 -0.2249832 3.873917 
1 1 1   -2   19   10 o  105.417   2.7190  101.555   3.1437  109.280   4.4373 -7.724968 5.438005 
1 1 1   -2   19   11 o   77.579   2.2668   78.219   2.4301   76.939   3.8273 1.280174 4.533602 
1 1 1   -2   19   12 o   86.359   2.7473   86.359   2.7473  ?   ?       ?      ? 
1 1 1   -2   19   13 o   26.874   2.9996   26.874   2.9996  ?   ?       ?      ? 
1 1 1   -2   19   14 o   88.333   3.3468   88.333   3.3468  ?   ?       ?      ? 
1 1 1   -2   19   15 o   17.080   4.4681   17.080   4.4681  ?   ?       ?      ? 
1 1 1   -2   19   16 o   15.413   3.4243   13.497   4.5440   17.329   5.1239 -3.832917 6.848527 
1 1 1   -2   19   17 f  117.752   3.4664  123.066   3.5872  112.439   5.9325 10.62675 6.932745 
1 1 1   -2   19   18 o  119.271   3.7230  117.900   4.0187  120.642   6.2683 -2.742180 7.445927 
1 1 1   -2   19   19 o   57.498   2.4936   59.421   3.0938   55.575   3.9115 3.846272 4.987144 
1 1 1   -2   19   20 o   88.147   2.2228   87.091   2.8109   89.203   3.4442 -2.112068 4.445591 
1 1 1   -2   19   21 o   56.843   2.2705   57.868   2.3023   55.817   3.9141 2.051010 4.541026 
1 1 1   -2   19   22 o   37.956   2.2439   40.250   2.5450   35.662   3.6965 4.587749 4.487876 
1 1 1   -2   19   23 o   32.329   2.4496   31.864   3.0039   32.794   3.8703 -0.9299526 4.899243 
1 1 1   -2   19   24 o   36.651   2.3066   38.404   2.6451   34.898   3.7797 3.505531 4.613275 
1 1 1   -2   19   25 o   18.182   3.5422   20.034   4.3072   16.330   5.6246 3.704956 7.084363 
1 1 1   -2   19   26 o   68.539   2.2535   67.373   2.7380   69.706   3.5801 -2.333565 4.507060 
1 1 1   -2   19   27 o   37.764   2.5112   39.108   3.2948   36.420   3.7906 2.687584 5.022418 
1 1 1   -2   19   28 o   12.201   3.8672   12.097   5.1596   12.305   5.7619 -0.2080669 7.734432 
1 1 1   -2   19   29 o   20.814   4.4348   23.666   6.7946   17.961   5.7011 5.705069 8.869554 
1 1 1   -2   19   30 o   12.820   3.7267   11.389   4.6773   14.250   5.8032 -2.861571 7.453476 
1 1 1   -2   20    1 o   63.235   2.3333   61.993   3.2502   64.476   3.3488 -2.482632 4.666693 
1 1 1   -2   20    2 o   38.658   2.1290   41.674   2.1225   35.641   3.6913 6.033321 4.258040 
1 1 1   -2   20    3 o   48.376   2.1187   48.376   2.1187  ?   ?       ?      ? 
1 1 1   -2   20    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   20    5 o   37.278   2.0144   37.495   2.3869   37.060   3.2456 0.4357147 4.028802 
1 1 1   -2   20    6 o   74.252   2.0351   75.633   2.2840   72.871   3.3690 2.761993 4.070241 
1 1 1   -2   20    7 o   77.811   2.0636   79.321   2.4390   76.302   3.3293 3.018585 4.127129 
1 1 1   -2   20    8 o   45.800   1.8113   45.593   2.1461   46.007   2.9186 -0.4140320 3.622678 
1 1 1   -2   20    9 o   86.167   2.4984   85.499   2.6673   86.835   4.2254 -1.335594 4.996859 
1 1 1   -2   20   10 o   70.174   2.1875   71.264   2.4145   69.085   3.6483 2.179405 4.374940 
1 1 1   -2   20   11 o   62.922   2.0167   62.131   2.2958   63.713   3.3162 -1.581223 4.033336 
1 1 1   -2   20   12 o   66.747   2.2205   66.747   2.2205  ?   ?       ?      ? 
1 1 1   -2   20   13 o   75.139   2.5198   75.139   2.5198  ?   ?       ?      ? 
1 1 1   -2   20   14 o   74.384   2.5605   74.384   2.5605  ?   ?       ?      ? 
1 1 1   -2   20   15 o   55.101   2.1883   55.101   2.1883  ?   ?       ?      ? 
1 1 1   -2   20   16 o   18.134   4.3406   18.134   4.3406  ?   ?       ?      ? 
1 1 1   -2   20   17 o   38.180   2.6102   42.424   2.2982   33.935   4.6873 8.488365 5.220413 
1 1 1   -2   20   18 o   69.916   2.3239   68.579   2.6543   71.252   3.8153 -2.672516 4.647759 
1 1 1   -2   20   19 o   56.778   2.2594   51.077   2.7548   62.479   3.5820 -11.40271 4.518804 
1 1 1   -2   20   20 o   21.162   3.7152   16.832   5.4203   25.492   5.0825 -8.660404 7.430490 
1 1 1   -2   20   21 o   30.779   3.3559   19.416   5.7399   42.142   3.4787 -22.72575 6.711786 
1 1 1   -2   20   22 o   37.455   2.3962   38.586   3.1902   36.325   3.5763 2.260601 4.792447 
1 1 1   -2   20   23 o   37.894   2.3840   37.968   3.1577   37.819   3.5725 0.1486855 4.767990 
1 1 1   -2   20   24 o   26.295   3.1770   29.317   3.7377   23.272   5.1384 6.044661 6.353986 
1 1 1   -2   20   25 o   28.227   2.8015   26.347   3.5774   30.107   4.3124 -3.760038 5.603086 
1 1 1   -2   20   26 o   31.461   2.5601   27.712   3.4359   35.210   3.7961 -7.498337 5.120172 
1 1 1   -2   20   27 o   14.303   3.9292   14.186   5.4192   14.420   5.6908 -0.2344027 7.858305 
1 1 1   -2   20   28 o   16.476   3.8455   13.461   5.4284   19.492   5.4483 -6.031533 7.691013 
1 1 1   -2   20   29 o   11.453   3.5036   12.401   5.2111   10.504   4.6845 1.897119 7.007155 
1 1 1   -2   21    1 o   33.839   2.8994   32.845   4.5501   34.833   3.5950 -1.988220 5.798894 
1 1 1   -2   21    2 f   48.522   1.8317   47.124   2.3082   49.920   2.8449 -2.796097 3.663497 
1 1 1   -2   21    3 o   60.183   1.9205   61.821   2.2304   58.545   3.1271 3.275436 3.840981 
1 1 1   -2   21    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   21    5 o   53.306   1.9235   53.127   2.0732   53.486   3.2407 -0.3589363 3.847096 
1 1 1   -2   21    6 o   67.860   2.1043   67.937   2.3163   67.783   3.5138 0.1539612 4.208556 
1 1 1   -2   21    7 o   64.161   2.0812   64.330   2.2722   63.992   3.4875 0.3382988 4.162381 
1 1 1   -2   21    8 o   69.876   2.0551   71.776   2.3434   67.976   3.3768 3.800133 4.110253 
1 1 1   -2   21    9 o   18.697   3.0950   21.840   3.3739   15.555   5.1896 6.284981 6.189917 
1 1 1   -2   21   10 o   49.759   1.9059   50.886   2.1850   48.631   3.1234 2.254879 3.811863 
1 1 1   -2   21   11 o   50.023   1.8676   50.910   2.2121   49.137   3.0097 1.772217 3.735214 
1 1 1   -2   21   12 o   33.278   2.7924   33.278   2.7924  ?   ?       ?      ? 
1 1 1   -2   21   13 o   68.042   2.4113   68.042   2.4113  ?   ?       ?      ? 
1 1 1   -2   21   14 f   38.607   2.4352   38.607   2.4352  ?   ?       ?      ? 
1 1 1   -2   21   15 o  134.051   4.1239  134.051   4.1239  ?   ?       ?      ? 
1 1 1   -2   21   16 o   59.274   2.3455   59.274   2.3455  ?   ?       ?      ? 
1 1 1   -2   21   17 o   25.877   3.9423   25.877   3.9423  ?   ?       ?      ? 
1 1 1   -2   21   18 o   40.409   2.5831   40.409   2.5831  ?   ?       ?      ? 
1 1 1   -2   21   19 o   19.757   4.3958   15.942   5.2544   23.572   7.0486 -7.629707 8.791553 
1 1 1   -2   21   20 o   12.352   3.6454   11.863   4.9936   12.841   5.3121 -0.9781895 7.290758 
1 1 1   -2   21   21 o   24.006   3.2405   22.029   4.3086   25.983   4.8414 -3.954540 6.481030 
1 1 1   -2   21   22 o   20.486   3.4751   16.367   4.7378   24.605   5.0851 -8.237600 6.950171 
1 1 1   -2   21   23 o   29.792   2.6195   23.920   3.9535   35.665   3.4377 -11.74538 5.239031 
1 1 1   -2   21   24 o   55.282   3.0329   55.541   4.9393   55.024   3.5209 0.5176086 6.065756 
1 1 1   -2   21   25 o   28.865   2.7933   27.524   3.4821   30.206   4.3688 -2.681433 5.586673 
1 1 1   -2   21   26 o   31.833   2.5717   33.062   3.1643   30.604   4.0548 2.457798 5.143374 
1 1 1   -2   21   27 o   24.712   3.5928   21.073   5.6151   28.352   4.4836 -7.278696 7.185580 
1 1 1   -2   21   28 o   59.272   2.5743   62.243   3.2450   56.300   3.9973 5.943661 5.148684 
1 1 1   -2   21   29 o   24.665   3.8130   26.444   4.9837   22.886   5.7722 3.558449 7.625992 
1 1 1   -2   22    1 o   52.876   1.8968   54.525   2.4090   51.227   2.9305 3.298058 3.793607 
1 1 1   -2   22    2 o   43.418   2.8891   46.442   2.3360   40.395   5.2850 6.047157 5.778262 
1 1 1   -2   22    3 o   23.163   4.0222   24.528   3.5719   21.798   7.2080 2.730541 8.044448 
1 1 1   -2   22    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   22    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   22    6 o   81.440   3.0438   79.017   3.1248   83.862   5.2244 -4.844460 6.087547 
1 1 1   -2   22    7 o   20.149   3.8319   19.267   4.0618   21.032   6.4990 -1.764576 7.663847 
1 1 1   -2   22    8 o   32.706   2.2432   28.927   2.9696   36.485   3.3628 -7.557655 4.486353 
1 1 1   -2   22    9 o   76.452   2.2037   78.743   2.7857   74.161   3.4155 4.581711 4.407473 
1 1 1   -2   22   10 f   12.519   3.5165   11.422   4.7070   13.617   5.2255 -2.194898 7.032945 
1 1 1   -2   22   11 o   29.708   2.4524   31.657   2.8721   27.759   3.9760 3.897959 4.904809 
1 1 1   -2   22   12 o   44.637   2.6440   44.637   2.6440  ?   ?       ?      ? 
1 1 1   -2   22   13 o   81.903   2.9141   81.903   2.9141  ?   ?       ?      ? 
1 1 1   -2   22   14 o   63.459   2.8510   63.459   2.8510  ?   ?       ?      ? 
1 1 1   -2   22   15 o   74.323   2.9666   74.323   2.9666  ?   ?       ?      ? 
1 1 1   -2   22   16 o   44.681   2.8368   44.681   2.8368  ?   ?       ?      ? 
1 1 1   -2   22   17 o   12.219   4.7748   12.219   4.7748  ?   ?       ?      ? 
1 1 1   -2   22   18 o   30.903   3.7012   30.903   3.7012  ?   ?       ?      ? 
1 1 1   -2   22   19 o   31.776   3.6614   31.776   3.6614  ?   ?       ?      ? 
1 1 1   -2   22   20 o   27.379   3.0329   25.929   4.0592   28.829   4.5075 -2.900562 6.065801 
1 1 1   -2   22   21 o   18.975   3.5205   13.862   5.0128   24.088   4.9446 -10.22581 7.041055 
1 1 1   -2   22   22 o   22.812   3.6809   21.741   5.2176   23.884   5.1936 -2.143736 7.361855 
1 1 1   -2   22   23 o   14.744   3.8340   12.175   5.1395   17.313   5.6906 -5.138649 7.668010 
1 1 1   -2   22   24 o   47.305   2.5606   45.681   3.4258   48.930   3.8066 -3.248631 5.121168 
1 1 1   -2   22   25 o   32.138   3.0309   29.373   4.0787   34.902   4.4843 -5.528986 6.061755 
1 1 1   -2   22   26 o   12.953   3.6889   15.670   5.6715   10.235   4.7187 5.435141 7.377841 
1 1 1   -2   22   27 o   29.865   2.9266   30.189   3.3643   29.542   4.7897 0.6476078 5.853188 
1 1 1   -2   22   28 o   27.457   3.4138   24.486   5.2111   30.428   4.4115 -5.941923 6.827629 
1 1 1   -2   23    1 f   39.697   2.1454   41.891   2.8698   37.503   3.1898 4.387402 4.290748 
1 1 1   -2   23    2 o   14.013   4.3071   12.737   5.6239   15.290   6.5250 -2.552855 8.614131 
1 1 1   -2   23    3 o   12.295   3.2714   14.219   4.6469   10.372   4.6060 3.846349 6.542886 
1 1 1   -2   23    4 o   35.917   2.6589   35.917   2.6589  ?   ?       ?      ? 
1 1 1   -2   23    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   23    6 o   56.691   1.9994   59.412   2.5729   53.969   3.0611 5.443050 3.998798 
1 1 1   -2   23    7 f   32.409   3.3730   33.865   2.5001   30.954   6.2656 2.911697 6.745965 
1 1 1   -2   23    8 o   39.614   3.1189   39.299   3.1798   39.928   5.3665 -0.6291771 6.237826 
1 1 1   -2   23    9 o   78.057   3.3107   79.379   2.9976   76.734   5.9039 2.644295 6.621325 
1 1 1   -2   23   10 o   32.196   2.2329   31.129   2.8491   33.262   3.4388 -2.132582 4.465715 
1 1 1   -2   23   11 o   30.329   3.8828   31.946   3.3249   28.711   7.0177 3.234774 7.765504 
1 1 1   -2   23   12 o   12.190   4.9287   12.190   4.9287  ?   ?       ?      ? 
1 1 1   -2   23   13 o   72.193   3.7930   72.193   3.7930  ?   ?       ?      ? 
1 1 1   -2   23   14 o   63.932   3.0113   63.932   3.0113  ?   ?       ?      ? 
1 1 1   -2   23   15 o   57.846   2.8894   57.846   2.8894  ?   ?       ?      ? 
1 1 1   -2   23   16 o   26.106   3.4387   26.106   3.4387  ?   ?       ?      ? 
1 1 1   -2   23   17 o   51.243   2.7189   51.243   2.7189  ?   ?       ?      ? 
1 1 1   -2   23   18 f   53.989   3.1511   53.989   3.1511  ?   ?       ?      ? 
1 1 1   -2   23   19 o   20.893   4.7922   20.893   4.7922  ?   ?       ?      ? 
1 1 1   -2   23   20 o   33.021   3.5244   33.021   3.5244  ?   ?       ?      ? 
1 1 1   -2   23   21 o   46.171   3.1084   46.171   3.1084  ?   ?       ?      ? 
1 1 1   -2   23   22 o   19.261   4.5223   12.470   5.1861   26.052   7.4100 -13.58237 9.044572 
1 1 1   -2   23   23 o   14.398   3.8268   12.310   5.1940   16.486   5.6213 -4.175913 7.653558 
1 1 1   -2   23   24 o   26.682   3.5670   28.408   4.5037   24.955   5.5327 3.453714 7.134007 
1 1 1   -2   23   25 o   12.438   4.0383   10.913   4.9453   13.962   6.3855 -3.049205 8.076578 
1 1 1   -2   23   26 o   41.109   2.7919   41.357   3.4783   40.861   4.3681 0.4965210 5.583799 
1 1 1   -2   24    1 o   28.376   3.9083   28.090   3.8285   28.662   6.8148 -0.5712452 7.816593 
1 1 1   -2   24    2 o   16.048   3.7881   14.320   5.0980   17.775   5.6044 -3.455168 7.576252 
1 1 1   -2   24    3 o   17.175   4.2177   18.177   5.0412   16.173   6.7634 2.004030 8.435464 
1 1 1   -2   24    4 o   14.204   3.6165   13.427   4.9740   14.982   5.2513 -1.554996 7.233001 
1 1 1   -2   24    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   24    6 o   38.311   3.2304   38.993   3.0424   37.629   5.6996 1.363964 6.460765 
1 1 1   -2   24    7 o   19.225   3.4552   19.323   4.2588   19.128   5.4420 0.1949921 6.910343 
1 1 1   -2   24    8 o   27.683   3.8955   26.944   3.6066   28.421   6.9059 -1.477648 7.790955 
1 1 1   -2   24    9 o   27.324   3.9888   23.517   4.5779   31.131   6.5335 -7.613972 7.977693 
1 1 1   -2   24   10 o   23.446   3.1581   24.897   3.5915   21.994   5.1957 2.902857 6.316181 
1 1 1   -2   24   11 o   14.404   4.2525   12.915   5.0880   15.893   6.8152 -2.977855 8.505020 
1 1 1   -2   24   12 o   21.800   4.3144   21.800   4.3144  ?   ?       ?      ? 
1 1 1   -2   24   13 o   40.621   3.2426   40.621   3.2426  ?   ?       ?      ? 
1 1 1   -2   24   14 o   50.263   2.8993   50.263   2.8993  ?   ?       ?      ? 
1 1 1   -2   24   15 o   27.948   3.8182   27.948   3.8182  ?   ?       ?      ? 
1 1 1   -2   24   16 o   58.097   2.8928   58.097   2.8928  ?   ?       ?      ? 
1 1 1   -2   24   17 o   28.477   3.4644   28.477   3.4644  ?   ?       ?      ? 
1 1 1   -2   24   18 o   16.234   5.3869   16.234   5.3869  ?   ?       ?      ? 
1 1 1   -2   24   19 o   14.877   5.4905   14.877   5.4905  ?   ?       ?      ? 
1 1 1   -2   24   20 o   49.481   2.9740   49.481   2.9740  ?   ?       ?      ? 
1 1 1   -2   24   21 o   30.556   4.3548   30.556   4.3548  ?   ?       ?      ? 
1 1 1   -2   24   22 o   34.610   3.9916   34.610   3.9916  ?   ?       ?      ? 
1 1 1   -2   24   23 o   18.302   4.1200   16.995   5.8560   19.609   5.7970 -2.613354 8.240023 
1 1 1   -2   24   24 o   13.201   3.8737   11.450   5.0792   14.953   5.8500 -3.502813 7.747321 
1 1 1   -2   24   25 o   15.103   4.0171   11.675   5.1256   18.532   6.1868 -6.857851 8.034188 
1 1 1   -2   25    1 o   22.538   4.3629   19.959   4.7958   25.117   7.2897 -5.157837 8.725792 
1 1 1   -2   25    2 o   35.141   3.4469   34.414   3.5891   35.869   5.8858 -1.454308 6.893774 
1 1 1   -2   25    3 o   24.178   3.2490   27.299   3.9783   21.058   5.1378 6.241581 6.497975 
1 1 1   -2   25    4 o   41.866   2.8775   40.052   2.8459   43.680   5.0022 -3.627750 5.755095 
1 1 1   -2   25    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   25    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   25    7 o   16.016   4.2986   10.512   4.4627   21.519   7.3482 -11.00706 8.597210 
1 1 1   -2   25    8 o   14.486   4.2328   12.774   5.0191   16.197   6.8173 -3.423562 8.465609 
1 1 1   -2   25    9 o   27.520   4.0329   30.008   3.0638   25.032   7.4612 4.976461 8.065772 
1 1 1   -2   25   10 o   39.766   2.4221   42.477   2.9131   37.055   3.8704 5.421539 4.844142 
1 1 1   -2   25   11 o   38.034   3.4893   40.249   2.7618   35.819   6.4088 4.430267 6.978566 
1 1 1   -2   25   12 o   29.795   3.9400   29.795   3.9400  ?   ?       ?      ? 
1 1 1   -2   25   13 o   37.416   3.0113   37.416   3.0113  ?   ?       ?      ? 
1 1 1   -2   25   14 o   38.222   3.2876   38.222   3.2876  ?   ?       ?      ? 
1 1 1   -2   25   15 o   47.590   3.1461   47.590   3.1461  ?   ?       ?      ? 
1 1 1   -2   25   16 o   31.490   3.2460   31.490   3.2460  ?   ?       ?      ? 
1 1 1   -2   25   17 o   19.771   5.3188   19.771   5.3188  ?   ?       ?      ? 
1 1 1   -2   25   18 o   20.786   5.3977   20.786   5.3977  ?   ?       ?      ? 
1 1 1   -2   25   19 o   41.577   3.4492   41.577   3.4492  ?   ?       ?      ? 
1 1 1   -2   25   20 o   24.114   4.0081   24.114   4.0081  ?   ?       ?      ? 
1 1 1   -2   25   21 o   15.462   5.1431   15.462   5.1431  ?   ?       ?      ? 
1 1 1   -2   25   22 o   15.710   5.6832   15.710   5.6832  ?   ?       ?      ? 
1 1 1   -2   25   23 o   18.145   6.0872   18.145   6.0872  ?   ?       ?      ? 
1 1 1   -2   26    1 o   10.991   3.4231   9.8095   4.4739   12.172   5.1822 -2.362161 6.846240 
1 1 1   -2   26    2 o   23.066   4.2364   23.982   3.9420   22.149   7.4999 1.832319 8.472794 
1 1 1   -2   26    3 o   36.225   3.3607   34.422   3.6599   38.029   5.6375 -3.607204 6.721392 
1 1 1   -2   26    4 o   50.827   2.1356   51.937   2.9642   49.717   3.0752 2.219227 4.271213 
1 1 1   -2   26    5 o   26.757   3.8752   26.757   3.8752  ?   ?       ?      ? 
1 1 1   -2   26    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   26    7 o   13.831   4.1805   10.164   4.4961   17.499   7.0492 -7.335148 8.360989 
1 1 1   -2   26    8 o   11.774   3.5424   13.132   5.2557   10.415   4.7509 2.717172 7.084730 
1 1 1   -2   26    9 o   29.895   4.1071   31.142   3.3904   28.647   7.4818 2.495089 8.214143 
1 1 1   -2   26   10 o   25.310   4.4373   27.052   4.4759   23.569   7.6631 3.482298 8.874555 
1 1 1   -2   26   11 o   21.908   3.4507   24.430   3.9986   19.385   5.6249 5.044985 6.901307 
1 1 1   -2   26   12 f   21.509   5.2790   21.509   5.2790  ?   ?       ?      ? 
1 1 1   -2   26   13 o   23.102   5.0895   23.102   5.0895  ?   ?       ?      ? 
1 1 1   -2   26   14 o   9.8154   4.4075   9.8154   4.4075  ?   ?       ?      ? 
1 1 1   -2   26   15 o   18.316   5.3564   18.316   5.3564  ?   ?       ?      ? 
1 1 1   -2   26   16 o   13.372   5.3526   13.372   5.3526  ?   ?       ?      ? 
1 1 1   -2   26   17 o   11.551   4.7972   11.551   4.7972  ?   ?       ?      ? 
1 1 1   -2   26   18 o   34.738   4.4080   34.738   4.4080  ?   ?       ?      ? 
1 1 1   -2   26   19 o   14.369   5.5552   14.369   5.5552  ?   ?       ?      ? 
1 1 1   -2   26   20 o   15.855   5.6775   15.855   5.6775  ?   ?       ?      ? 
1 1 1   -2   26   21 o   12.418   5.4069   12.418   5.4069  ?   ?       ?      ? 
1 1 1   -2   27    1 o   13.687   4.0886   14.029   5.3791   13.344   6.1590 0.6852474 8.177271 
1 1 1   -2   27    2 o   12.919   3.7524   11.179   4.9020   14.660   5.6825 -3.480962 7.504715 
1 1 1   -2   27    3 o   11.355   3.7164   10.184   4.5095   12.526   5.9086 -2.342389 7.432865 
1 1 1   -2   27    4 o   33.046   4.2234   34.579   3.7423   31.513   7.5725 3.066282 8.446784 
1 1 1   -2   27    5 o   15.612   3.6636   14.842   5.0557   16.381   5.3036 -1.538956 7.327235 
1 1 1   -2   27    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   27    7 o   14.697   3.7622   15.770   5.2082   13.624   5.4305 2.145894 7.524301 
1 1 1   -2   27    8 o   21.912   4.5442   21.643   4.9884   22.181   7.5970 -0.5387058 9.088421 
1 1 1   -2   27    9 o   32.560   2.5778   34.607   2.9160   30.512   4.2518 4.095068 5.155635 
1 1 1   -2   27   10 o   13.153   4.0967   11.863   4.9935   14.443   6.4959 -2.579836 8.193394 
1 1 1   -2   27   11 o   14.587   3.8351   13.565   5.3209   15.610   5.5244 -2.045091 7.670124 
1 1 1   -2   27   12 o   14.922   5.7984   14.922   5.7984  ?   ?       ?      ? 
1 1 1   -2   27   13 o   14.218   5.5170   14.218   5.5170  ?   ?       ?      ? 
1 1 1   -2   27   14 o   22.804   5.3080   22.804   5.3080  ?   ?       ?      ? 
1 1 1   -2   27   15 o   12.685   4.9551   12.685   4.9551  ?   ?       ?      ? 
1 1 1   -2   27   16 o   20.628   5.4260   20.628   5.4260  ?   ?       ?      ? 
1 1 1   -2   27   17 o   23.093   5.2649   23.093   5.2649  ?   ?       ?      ? 
1 1 1   -2   27   18 o   20.178   5.4879   20.178   5.4879  ?   ?       ?      ? 
1 1 1   -2   27   19 o   16.990   5.3664   16.990   5.3664  ?   ?       ?      ? 
1 1 1   -2   28    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   28    3 o   12.186   3.5555   13.151   5.0923   11.220   4.9634 1.930601 7.111057 
1 1 1   -2   28    4 o   22.115   4.5064   24.343   4.9842   19.887   7.5091 4.456348 9.012743 
1 1 1   -2   28    5 o   14.700   4.3330   12.491   5.0829   16.910   7.0188 -4.418324 8.666031 
1 1 1   -2   28    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -2   28    7 o   21.678   7.8761  ?   ?    21.678   7.8761      ?      ? 
1 1 1   -2   28    8 o   15.800   4.4829   14.234   5.3047   17.366   7.2281 -3.131947 8.965782 
1 1 1   -2   28    9 o   16.611   3.6885   18.196   4.9194   15.025   5.4973 3.171798 7.377023 
1 1 1   -2   28   10 o   19.794   4.6889   19.543   5.4376   20.045   7.6403 -0.5023060 9.377753 
1 1 1   -2   28   11 o   16.751   3.8668   17.632   5.4773   15.870   5.4595 1.762232 7.733539 
1 1 1   -2   28   12 o   10.031   4.4089   10.031   4.4089  ?   ?       ?      ? 
1 1 1   -2   28   13 o   15.624   5.6935   15.624   5.6935  ?   ?       ?      ? 
1 1 1   -2   28   14 o   11.213   5.0759   11.213   5.0759  ?   ?       ?      ? 
1 1 1   -2   28   15 o   19.613   5.5201   19.613   5.5201  ?   ?       ?      ? 
1 1 1   -1  -28    1 o   33.110   3.1665   28.372   5.4192   37.848   3.2770 -9.476034 6.332979 
1 1 1   -1  -28    2 o   32.829   2.8192   32.517   4.1238   33.142   3.8452 -0.6249390 5.638375 
1 1 1   -1  -28    3 o   10.274   3.3685   9.9962   4.7079   10.552   4.8191 -0.5561123 6.737041 
1 1 1   -1  -27    1 o   38.355   3.7890   37.296   6.0002   39.413   4.6285 -2.116489 7.577962 
1 1 1   -1  -27    2 o   23.902   4.2183   20.477   7.4583   27.328   3.9435 -6.851280 8.436664 
1 1 1   -1  -27    3 o   15.731   3.9853   15.880   5.5971   15.583   5.6748 0.2974100 7.970612 
1 1 1   -1  -27    4 o   14.798   3.7162   11.078   5.0067   18.517   5.4931 -7.439308 7.432481 
1 1 1   -1  -27    5 o   17.184   4.9488   17.070   7.0152   17.297   6.9822 -0.2278805 9.897692 
1 1 1   -1  -27    6 o   18.789   5.0151   22.236   7.5536   15.343   6.5993 6.892508 10.03028 
1 1 1   -1  -26    1 o   42.536   3.0550   44.393   5.1696   40.679   3.2570 3.713596 6.110037 
1 1 1   -1  -26    2 o   50.844   3.2821   48.927   5.3092   52.761   3.8603 -3.833988 6.564244 
1 1 1   -1  -26    3 o   31.463   2.7103   28.473   4.4649   34.452   3.0737 -5.979202 5.420548 
1 1 1   -1  -26    4 o   25.486   4.1923   28.100   4.4812   22.872   7.0867 5.228338 8.384611 
1 1 1   -1  -26    5 o   25.476   5.7351   25.680   7.3743   25.273   8.7854 0.4071331 11.47015 
1 1 1   -1  -26    6 o   30.412   5.8596   27.935   7.4303   32.889   9.0625 -4.954565 11.71918 
1 1 1   -1  -26    7 o   33.981   5.4780   39.143   5.8864   28.820   9.2405 10.32272 10.95607 
1 1 1   -1  -26    8 o   14.662   4.7074   14.705   6.7167   14.618   6.5972 0.8705902E-01 9.414721 
1 1 1   -1  -25    1 o   12.901   3.6151   12.089   5.0664   13.713   5.1581 -1.623577 7.230116 
1 1 1   -1  -25    2 o   28.791   3.9721   31.227   6.4062   26.356   4.6980 4.871067 7.944201 
1 1 1   -1  -25    3 o   21.559   5.1273   13.474   6.1254   29.645   8.2240 -16.17156 10.25450 
1 1 1   -1  -25    4 o   14.204   4.5227   10.466   4.7665   17.941   7.6877 -7.474916 9.045436 
1 1 1   -1  -25    5 o   16.988   4.9195   14.377   5.6789   19.599   8.0347 -5.222260 9.839052 
1 1 1   -1  -25    6 o   12.456   4.0975   12.749   5.9274   12.164   5.6590 0.5842552 8.195048 
1 1 1   -1  -25    7 o   36.168   4.5343   33.474   6.7880   38.863   6.0137 -5.388660 9.068681 
1 1 1   -1  -25    8 o   22.137   5.4256   21.844   7.9089   22.429   7.4295 -0.5846348 10.85122 
1 1 1   -1  -25    9 o   18.545   5.6894   17.291   7.3733   19.798   8.6668 -2.507475 11.37890 
1 1 1   -1  -25   10 o   15.196   5.0091   15.593   6.9717   14.799   7.1945 0.7933435 10.01825 
1 1 1   -1  -25   11 o   14.496   4.6727   14.464   6.6786   14.528   6.5370 -0.6379223E-01 9.345316 
1 1 1   -1  -24    1 o   13.420   4.0287   15.281   6.5231   11.559   4.7299 3.721908 8.057435 
1 1 1   -1  -24    2 o   32.700   3.4489   32.872   6.1257   32.528   3.1710 0.3438759 6.897808 
1 1 1   -1  -24    3 o   20.945   5.0112   21.576   7.1856   20.314   6.9869 1.261797 10.02243 
1 1 1   -1  -24    4 o   41.253   3.0101   40.632   3.6414   41.873   4.7941 -1.240990 6.020248 
1 1 1   -1  -24    5 o   18.799   4.3804   19.542   5.5124   18.055   6.8092 1.486641 8.760830 
1 1 1   -1  -24    6 o   17.066   4.6309   14.187   6.2996   19.945   6.7896 -5.758393 9.261881 
1 1 1   -1  -24    7 o   21.752   5.5439   22.338   7.2876   21.167   8.3563 1.171009 11.08770 
1 1 1   -1  -24    8 o   27.423   5.6330   32.016   6.5069   22.830   9.1968 9.186054 11.26593 
1 1 1   -1  -24    9 o   14.536   4.8535   14.130   6.5136   14.942   7.1972 -0.8119268 9.707051 
1 1 1   -1  -24   10 o   24.279   6.1405   26.423   8.1181   22.135   9.2152 4.287790 12.28108 
1 1 1   -1  -24   11 o   29.375   5.3520   29.961   7.8086   28.789   7.3214 1.172235 10.70403 
1 1 1   -1  -24   12 o   29.637   5.6453   26.341   8.5987   32.933   7.3171 -6.591902 11.29058 
1 1 1   -1  -23    1 o   67.220   2.8879   68.677   4.6498   65.764   3.4261 2.912750 5.775718 
1 1 1   -1  -23    2 o   24.027   4.8622   22.517   5.3996   25.537   8.0875 -3.019329 9.724355 
1 1 1   -1  -23    3 o   25.333   5.3572   22.834   6.9837   27.832   8.1257 -4.997759 10.71450 
1 1 1   -1  -23    4 o   36.464   4.4421   37.000   5.1691   35.927   7.2255 1.072224 8.884103 
1 1 1   -1  -23    5 o   20.669   4.9825   18.734   5.6520   22.604   8.2071 -3.870296 9.965018 
1 1 1   -1  -23    6 o   24.667   5.4997   23.494   7.1688   25.841   8.3424 -2.347469 10.99938 
1 1 1   -1  -23    7 o   21.270   5.0863   26.274   7.0402   16.266   7.3429 10.00815 10.17263 
1 1 1   -1  -23    8 o   31.019   5.1867   27.898   7.0930   34.139   7.5695 -6.240946 10.37339 
1 1 1   -1  -23    9 o   18.535   5.5224   19.183   7.5818   17.886   8.0314 1.297607 11.04473 
1 1 1   -1  -23   10 o   18.576   5.1511   18.827   7.5434   18.325   7.0166 0.5023785 10.30215 
1 1 1   -1  -23   11 f   18.056   5.1715   19.205   7.7110   16.907   6.8934 2.297068 10.34303 
1 1 1   -1  -23   12 o   21.095   5.4361   20.801   7.8368   21.389   7.5359 -0.5886860 10.87223 
1 1 1   -1  -23   13 o   15.021   4.7341   14.507   6.5867   15.536   6.8016 -1.028436 9.468178 
1 1 1   -1  -23   14 o   16.609   5.3685   16.149   7.0258   17.070   8.1193 -0.9211979 10.73707 
1 1 1   -1  -22    1 o   58.415   2.0140   59.037   3.1538   57.793   2.5057 1.244030 4.028052 
1 1 1   -1  -22    2 o   86.621   2.9302   84.513   3.7680   88.729   4.4885 -4.215912 5.860388 
1 1 1   -1  -22    3 o   74.552   2.7605   76.901   3.5681   72.202   4.2130 4.699112 5.520975 
1 1 1   -1  -22    4 o   31.359   3.0964   30.562   3.8477   32.156   4.8525 -1.593786 6.192820 
1 1 1   -1  -22    5 o   24.601   3.8138   28.371   3.9369   20.831   6.5332 7.540049 7.627651 
1 1 1   -1  -22    6 o   19.182   4.7448   19.676   6.9993   18.688   6.4080 0.9879036 9.489575 
1 1 1   -1  -22    7 o   24.830   4.7796   24.914   7.1620   24.745   6.3312 0.1693516 9.559236 
1 1 1   -1  -22    8 o   26.303   3.8144   27.323   3.8753   25.282   6.5713 2.040340 7.628894 
1 1 1   -1  -22    9 o   19.752   4.4441   17.604   5.5832   21.900   6.9157 -4.295525 8.888143 
1 1 1   -1  -22   10 o   16.057   4.1738   16.506   5.5078   15.607   6.2726 0.8990364 8.347538 
1 1 1   -1  -22   11 o   24.694   4.3460   26.763   4.7726   22.624   7.2645 4.139647 8.691987 
1 1 1   -1  -22   12 o   35.936   3.3476   35.850   3.7146   36.021   5.5702 -0.1705055 6.695168 
1 1 1   -1  -22   13 o   26.497   4.5271   28.589   4.0955   24.405   8.0750 4.183929 9.054203 
1 1 1   -1  -22   14 o   14.729   4.6522   15.667   6.8784   13.791   6.2658 1.876133 9.304456 
1 1 1   -1  -22   15 o   26.273   5.4010   32.995   7.2694   19.550   7.9899 13.44488 10.80200 
1 1 1   -1  -22   16 o   17.958   5.5702   17.998   7.4192   17.919   8.3105 0.7956886E-01 11.14041 
1 1 1   -1  -21    1 o   40.717   2.6405   37.330   3.4264   44.105   4.0186 -6.775154 5.281003 
1 1 1   -1  -21    2 o   29.515   3.0968   25.149   4.9738   33.881   3.6909 -8.731930 6.193653 
1 1 1   -1  -21    3 o   20.525   3.8103   16.431   5.5882   24.620   5.1812 -8.188633 7.620574 
1 1 1   -1  -21    4 o   75.101   2.7404   74.109   3.8085   76.093   3.9415 -1.984100 5.480897 
1 1 1   -1  -21    5 o   58.381   2.3863   55.910   3.3441   60.851   3.4050 -4.941399 4.772540 
1 1 1   -1  -21    6 o   38.673   2.6685   38.561   3.3038   38.785   4.1915 -0.2244911 5.337008 
1 1 1   -1  -21    7 o   58.347   2.6348   59.800   3.3226   56.893   4.0902 2.907612 5.269676 
1 1 1   -1  -21    8 o   27.200   4.0376   24.015   5.0135   30.384   6.3303 -6.369026 8.075106 
1 1 1   -1  -21    9 o   17.948   4.6964   20.280   7.0420   15.615   6.2158 4.665387 9.392884 
1 1 1   -1  -21   10 o   42.557   3.6248   43.380   5.3881   41.733   4.8503 1.646828 7.249622 
1 1 1   -1  -21   11 o   17.515   4.8060   21.383   7.4924   13.648   6.0210 7.734891 9.611933 
1 1 1   -1  -21   12 o   28.401   5.0897   29.952   7.1566   26.851   7.2391 3.100597 10.17949 
1 1 1   -1  -21   13 o   46.895   3.9066   49.399   5.7012   44.390   5.3426 5.009308 7.813231 
1 1 1   -1  -21   14 o   52.354   4.2562   52.746   6.3610   51.961   5.6568 0.7840271 8.512416 
1 1 1   -1  -21   15 o   45.841   3.9037   48.591   3.4708   43.091   6.9934 5.499401 7.807309 
1 1 1   -1  -21   16 o   27.033   5.1597   29.218   7.8718   24.848   6.6727 4.369589 10.31940 
1 1 1   -1  -21   17 o   15.125   4.6405   16.022   7.0163   14.228   6.0754 1.794561 9.281084 
1 1 1   -1  -20    1 o   19.480   4.0415   19.787   5.6270   19.173   5.8028 0.6141796 8.083003 
1 1 1   -1  -20    2 o   38.860   2.4617   35.254   3.5669   42.465   3.3938 -7.211285 4.923486 
1 1 1   -1  -20    3 o   49.894   2.2710   49.825   2.8007   49.964   3.5757 -0.1388779 4.542008 
1 1 1   -1  -20    4 o  116.370   3.7557  116.327   5.6460  116.412   4.9541 -0.8529663E-01 7.511397 
1 1 1   -1  -20    5 o   31.454   2.8905   32.663   3.7340   30.245   4.4132 2.418211 5.780979 
1 1 1   -1  -20    6 o   61.546   2.5176   62.325   3.4373   60.768   3.6796 1.557091 5.035271 
1 1 1   -1  -20    7 o   97.113   3.4123   97.649   4.4085   96.577   5.2096 1.072060 6.824605 
1 1 1   -1  -20    8 o   40.096   2.8877   43.183   3.1514   37.009   4.8398 6.174042 5.775361 
1 1 1   -1  -20    9 o   56.526   2.8409   58.501   3.1594   54.551   4.7225 3.950096 5.681859 
1 1 1   -1  -20   10 o   21.225   3.6870   17.575   5.5708   24.875   4.8313 -7.299774 7.373925 
1 1 1   -1  -20   11 o   12.808   4.3277   9.4961   4.3722   16.120   7.4700 -6.623985 8.655463 
1 1 1   -1  -20   12 o   29.499   5.0741   23.045   4.7480   35.954   8.9689 -12.90965 10.14815 
1 1 1   -1  -20   13 o   19.333   5.3839   15.313   5.4913   23.353   9.2624 -8.040185 10.76783 
1 1 1   -1  -20   14 o   22.752   6.0413   17.123   7.1336   28.381   9.7519 -11.25794 12.08253 
1 1 1   -1  -20   15 o   42.916   5.5911   42.569   5.7716   43.262   9.5776 -0.6933479 11.18221 
1 1 1   -1  -20   16 o   20.066   5.1813   22.776   8.0351   17.356   6.5437 5.420080 10.36252 
1 1 1   -1  -20   17 o   10.917   3.5685   10.923   4.8549   10.911   5.2314 0.1258183E-01 7.137021 
1 1 1   -1  -20   18 o   16.282   4.9381   17.042   7.3295   15.522   6.6197 1.519467 9.876297 
1 1 1   -1  -20   19 o   14.071   4.5382   14.097   6.5806   14.044   6.2511 0.5330563E-01 9.076398 
1 1 1   -1  -19    1 o   76.250   2.4566   75.750   3.4429   76.751   3.5052 -1.001801 4.913276 
1 1 1   -1  -19    2 o  119.759   3.7308  120.402   5.2243  119.117   5.3276 1.285362 7.461655 
1 1 1   -1  -19    3 o   31.592   2.6134   26.784   3.7785   36.400   3.6115 -9.615389 5.226852 
1 1 1   -1  -19    4 o   76.124   2.7988   76.628   3.9285   75.621   3.9874 1.006897 5.597540 
1 1 1   -1  -19    5 o   43.191   2.3399   40.602   3.3504   45.779   3.2672 -5.177490 4.679771 
1 1 1   -1  -19    6 o   62.327   2.3756   59.329   3.3105   65.326   3.4082 -5.996193 4.751283 
1 1 1   -1  -19    7 o   70.921   2.6631   68.720   3.5412   73.123   3.9786 -4.403282 5.326297 
1 1 1   -1  -19    8 o   51.429   2.5865   53.072   3.1607   49.785   4.0950 3.286869 5.172933 
1 1 1   -1  -19    9 o   22.316   3.4411   20.552   4.9868   24.079   4.7430 -3.526567 6.882171 
1 1 1   -1  -19   10 o   58.024   2.3348   59.591   3.3384   56.458   3.2651 3.132278 4.669608 
1 1 1   -1  -19   11 o   72.785   3.2902   73.605   4.2867   71.966   4.9926 1.639633 6.580439 
1 1 1   -1  -19   12 o   24.653   4.4403   28.998   5.4749   20.308   6.9923 8.689396 8.880663 
1 1 1   -1  -19   13 f   15.952   4.5549   14.959   6.1080   16.944   6.7587 -1.985099 9.109780 
1 1 1   -1  -19   14 o   44.153   3.8445   42.429   5.8685   45.877   4.9680 -3.448277 7.688965 
1 1 1   -1  -19   15 o   18.956   5.0764   16.027   7.0650   21.885   7.2914 -5.858236 10.15277 
1 1 1   -1  -19   16 o   23.211   3.9340   26.038   4.3024   20.385   6.5875 5.652914 7.868026 
1 1 1   -1  -19   17 o   24.964   5.1088   21.066   7.9001   28.862   6.4798 -7.796225 10.21761 
1 1 1   -1  -19   18 o   23.160   6.3291   20.704   8.0243   25.617   9.7899 -4.912809 12.65822 
1 1 1   -1  -19   19 o   12.257   3.7903   13.302   5.3542   11.212   5.3664 2.090400 7.580632 
1 1 1   -1  -19   20 o   14.490   4.5605   14.994   6.8503   13.986   6.0220 1.007588 9.120947 
1 1 1   -1  -18    1 o   40.988   2.4258   43.074   3.1482   38.902   3.6914 4.171986 4.851549 
1 1 1   -1  -18    2 o   61.511   2.4552   61.310   3.4181   61.712   3.5254 -0.4011307 4.910346 
1 1 1   -1  -18    3 o   64.813   2.5297   65.537   3.1920   64.089   3.9255 1.447174 5.059464 
1 1 1   -1  -18    4 o   18.470   3.5520   11.261   5.0145   25.679   5.0319 -14.41828 7.103909 
1 1 1   -1  -18    5 o  102.000   3.4520  104.590   4.3174   99.410   5.3875 5.180115 6.903953 
1 1 1   -1  -18    6 o   51.418   2.3687   51.683   3.3766   51.153   3.3228 0.5300293 4.737335 
1 1 1   -1  -18    7 o   40.947   2.5950   36.927   3.6963   44.968   3.6432 -8.040569 5.189928 
1 1 1   -1  -18    8 o   48.116   2.4700   49.919   3.0350   46.313   3.8977 3.606030 4.939950 
1 1 1   -1  -18    9 o   16.821   3.9055   18.553   5.5279   15.088   5.5186 3.465017 7.811048 
1 1 1   -1  -18   10 o   73.589   2.5514   73.611   3.7417   73.567   3.4696 0.4378510E-01 5.102785 
1 1 1   -1  -18   11 o   53.487   2.6749   51.234   3.3748   55.741   4.1511 -4.507313 5.349841 
1 1 1   -1  -18   12 o   63.940   2.6644   63.405   3.2039   64.474   4.2582 -1.069260 5.328880 
1 1 1   -1  -18   13 o   62.214   3.1325   66.110   3.4709   58.318   5.2156 7.792660 6.264946 
1 1 1   -1  -18   14 o   20.793   4.0104   24.099   4.7114   17.488   6.4912 6.610929 8.020734 
1 1 1   -1  -18   15 o   34.163   3.6482   35.420   3.8081   32.906   6.2237 2.514137 7.296323 
1 1 1   -1  -18   16 o   22.915   5.2957   26.001   8.0921   19.830   6.8335 6.171232 10.59147 
1 1 1   -1  -18   17 o   17.497   4.9872   18.735   7.6252   16.259   6.4300 2.475903 9.974437 
1 1 1   -1  -18   18 o   40.378   4.5837   40.689   7.4691   40.067   5.3153 0.6216011 9.167317 
1 1 1   -1  -18   19 o   14.903   4.6907   17.102   7.3594   12.704   5.8179 4.397915 9.381309 
1 1 1   -1  -18   20 o   16.634   4.9301   19.056   7.7515   14.213   6.0940 4.843677 9.860187 
1 1 1   -1  -18   21 o   14.412   4.5681   16.116   7.1540   12.709   5.6826 3.406881 9.136251 
1 1 1   -1  -17    1 o  101.945   3.0140  101.690   4.0616  102.200   4.4543 -0.5091400 6.028069 
1 1 1   -1  -17    2 o  122.481   3.5699  124.519   4.5920  120.444   5.4673 4.075005 7.139896 
1 1 1   -1  -17    3 o   99.352   3.0729   97.434   3.9568  101.271   4.7027 -3.836884 6.145879 
1 1 1   -1  -17    4 o   89.496   2.8375   89.881   4.2327   89.110   3.7802 0.7709351 5.674994 
1 1 1   -1  -17    5 o   70.553   2.9580   71.780   3.8356   69.326   4.5041 2.453751 5.915974 
1 1 1   -1  -17    6 o  172.569   5.0028  172.042   6.9721  173.097   7.1764 -1.055801 10.00555 
1 1 1   -1  -17    7 o  160.364   5.0129  158.941   6.5995  161.786   7.5475 -2.845886 10.02588 
1 1 1   -1  -17    8 o  151.819   4.2659  149.947   6.5165  153.691   5.5069 -3.743942 8.531776 
1 1 1   -1  -17    9 o   90.298   2.9756   88.766   4.5278   91.830   3.8620 -3.063652 5.951179 
1 1 1   -1  -17   10 o   47.434   2.4988   46.954   3.2229   47.915   3.8196 -0.9603500 4.997644 
1 1 1   -1  -17   11 o   19.197   3.9283   21.554   5.2617   16.840   5.8344 4.714497 7.856558 
1 1 1   -1  -17   12 o   42.742   3.1483   48.109   3.7895   37.375   5.0287 10.73425 6.296650 
1 1 1   -1  -17   13 o  107.804   4.1515  107.367   5.0241  108.241   6.6106 -0.8739166 8.303089 
1 1 1   -1  -17   14 o   80.983   3.2516   78.246   4.0753   83.719   5.0678 -5.473122 6.503177 
1 1 1   -1  -17   15 o   53.681   2.7975   53.705   4.0017   53.657   3.9102 0.4851913E-01 5.594958 
1 1 1   -1  -17   16 o   58.381   2.9178   60.811   3.7128   55.952   4.5022 4.859390 5.835602 
1 1 1   -1  -17   17 o   49.905   3.8353   52.779   6.0685   47.031   4.6916 5.748123 7.670570 
1 1 1   -1  -17   18 o   18.739   4.3662   18.196   5.6458   19.282   6.6619 -1.085932 8.732490 
1 1 1   -1  -17   19 o   17.861   4.9642   19.768   7.7988   15.955   6.1442 3.813041 9.928404 
1 1 1   -1  -17   20 o   19.921   5.1073   21.713   7.7600   18.128   6.6423 3.585461 10.21459 
1 1 1   -1  -17   21 o   13.629   4.5420   12.420   5.9416   14.837   6.8714 -2.417550 9.084004 
1 1 1   -1  -17   22 o   12.891   4.1329   12.343   5.8041   13.438   5.8851 -1.095136 8.265702 
1 1 1   -1  -16    1 o   25.265   2.6021   25.313   4.0786   25.217   3.2324 0.9594536E-01 5.204154 
1 1 1   -1  -16    2 o   73.551   2.4019   73.426   3.0460   73.675   3.7146 -0.2490311 4.803772 
1 1 1   -1  -16    3 o   66.217   2.1197   64.599   2.9118   67.835   3.0811 -3.236229 4.239314 
1 1 1   -1  -16    4 o   40.856   2.0325   41.488   2.5593   40.224   3.1581 1.263100 4.064917 
1 1 1   -1  -16    5 o  115.074   3.5029  114.336   4.8660  115.812   5.0402 -1.476563 7.005844 
1 1 1   -1  -16    6 o   69.317   2.5088   71.769   3.5222   66.865   3.5736 4.904472 5.017613 
1 1 1   -1  -16    7 o   29.183   2.9248   28.304   4.0857   30.062   4.1862 -1.758268 5.849524 
1 1 1   -1  -16    8 o   48.051   2.1365   47.283   3.0901   48.818   2.9513 -1.535110 4.272994 
1 1 1   -1  -16    9 o  114.322   3.8689  115.509   5.1997  113.134   5.7302 2.375465 7.737754 
1 1 1   -1  -16   10 o  120.308   3.5184  120.852   4.9621  119.763   4.9894 1.088341 7.036799 
1 1 1   -1  -16   11 o   50.932   2.5461   50.180   3.2376   51.685   3.9305 -1.505344 5.092177 
1 1 1   -1  -16   12 o   33.557   2.9412   33.121   3.7036   33.993   4.5701 -0.8717690 5.882426 
1 1 1   -1  -16   13 o   63.043   2.9394   61.020   4.0401   65.065   4.2706 -4.045094 5.878798 
1 1 1   -1  -16   14 o   51.775   2.8778   48.510   3.8569   55.039   4.2722 -6.528488 5.755611 
1 1 1   -1  -16   15 o   64.539   2.9394   61.058   3.9577   68.020   4.3471 -6.961601 5.878807 
1 1 1   -1  -16   16 o   22.943   4.1345   24.477   5.7841   21.408   5.9093 3.069099 8.268913 
1 1 1   -1  -16   17 o   45.154   3.0769   43.478   4.1017   46.830   4.5875 -3.351612 6.153796 
1 1 1   -1  -16   18 o   76.729   3.3143   77.744   3.8904   75.714   5.3667 2.029823 6.628510 
1 1 1   -1  -16   19 f   15.350   4.4721   17.137   6.8141   13.563   5.7936 3.574426 8.944147 
1 1 1   -1  -16   20 o   20.338   4.8606   23.723   7.1915   16.952   6.5410 6.771418 9.721239 
1 1 1   -1  -16   21 o   14.060   4.3302   15.102   6.5094   13.018   5.7121 2.083677 8.660302 
1 1 1   -1  -16   22 o   16.195   4.3079   15.662   5.5759   16.728   6.5681 -1.066417 8.615725 
1 1 1   -1  -16   23 f   16.486   4.8906   14.938   6.5619   18.034   7.2534 -3.095663 9.781102 
1 1 1   -1  -15    1 o   78.129   2.5969   79.717   3.5436   76.540   3.7972 3.177635 5.193851 
1 1 1   -1  -15    2 o  102.388   3.0579  101.142   3.8906  103.633   4.7187 -2.491318 6.115776 
1 1 1   -1  -15    3 o  140.362   4.8099  147.718   6.9261  133.005   6.6760 14.71286 9.619808 
1 1 1   -1  -15    4 o   44.596   2.0933   44.949   3.0117   44.243   2.9082 0.7059708 4.186620 
1 1 1   -1  -15    5 o   40.899   2.1942   40.299   3.0223   41.499   3.1817 -1.199917 4.388335 
1 1 1   -1  -15    6 o   90.485   3.1069   90.145   4.3146   90.825   4.4717 -0.6795120 6.213885 
1 1 1   -1  -15    7 o  137.754   3.9669  137.204   5.6187  138.303   5.6014 -1.099106 7.933868 
1 1 1   -1  -15    8 o  132.586   4.3232  134.421   6.3181  130.751   5.9027 3.669754 8.646379 
1 1 1   -1  -15    9 o   66.687   2.3082   69.536   3.2912   63.839   3.2370 5.696751 4.616337 
1 1 1   -1  -15   10 o   59.948   2.6067   59.222   3.1722   60.675   4.1373 -1.452564 5.213498 
1 1 1   -1  -15   11 o   94.542   3.2875   93.485   4.6108   95.598   4.6873 -2.113297 6.574965 
1 1 1   -1  -15   12 o   88.497   3.1257   87.924   3.8736   89.069   4.9066 -1.144859 6.251332 
1 1 1   -1  -15   13 o   75.231   3.1501   80.740   4.2106   69.722   4.6865 11.01787 6.300231 
1 1 1   -1  -15   14 o   31.473   3.7476   31.608   4.6202   31.337   5.9019 0.2703781 7.495260 
1 1 1   -1  -15   15 o   20.726   4.5895   20.236   6.1599   21.217   6.8052 -0.9812145 9.179042 
1 1 1   -1  -15   16 o   53.568   2.7351   53.750   3.6827   53.386   4.0447 0.3637543 5.470118 
1 1 1   -1  -15   17 o   39.511   3.0026   40.219   4.1235   38.803   4.3656 1.416386 6.005190 
1 1 1   -1  -15   18 o   53.744   2.7332   55.114   3.3393   52.373   4.3279 2.741467 5.466393 
1 1 1   -1  -15   19 f   22.646   4.0694   28.052   5.5608   17.240   5.9429 10.81206 8.138879 
1 1 1   -1  -15   20 o   24.466   4.4449   24.857   6.2205   24.075   6.3509 0.7817307 8.889826 
1 1 1   -1  -15   21 o   24.218   5.5481   22.530   7.3117   25.907   8.3465 -3.377041 11.09614 
1 1 1   -1  -15   22 o   19.074   4.8801   19.293   7.1575   18.856   6.6356 0.4378128 9.760143 
1 1 1   -1  -15   23 o   16.862   4.9057   14.503   6.4363   19.221   7.4054 -4.718340 9.811479 
1 1 1   -1  -15   24 o   18.067   4.4435   19.856   5.8338   16.277   6.7041 3.578608 8.886955 
1 1 1   -1  -14    1 o  134.701   4.5685  135.381   6.3855  134.021   6.5353 1.360489 9.136934 
1 1 1   -1  -14    2 o   62.529   2.2656   62.066   3.4999   62.991   2.8779 -0.9253845 4.531203 
1 1 1   -1  -14    3 o  140.735   4.4966  144.104   6.6261  137.366   6.0806 6.738846 8.993287 
1 1 1   -1  -14    4 o   47.894   2.0337   47.569   3.0017   48.220   2.7449 -0.6518173 4.067452 
1 1 1   -1  -14    5 o  140.002   4.4689  141.003   6.8938  139.001   5.6885 2.000946 8.937741 
1 1 1   -1  -14    6 o  183.937   5.9091  184.264   7.7844  183.609   8.8924 0.6552277 11.81827 
1 1 1   -1  -14    7 o  104.606   3.6004  106.146   5.1536  103.066   5.0292 3.080353 7.200849 
1 1 1   -1  -14    8 o   42.742   2.1193   42.135   3.0687   43.348   2.9237 -1.212852 4.238507 
1 1 1   -1  -14    9 o  126.335   3.8350  126.555   5.9865  126.115   4.7948 0.4399261 7.669971 
1 1 1   -1  -14   10 o   81.924   2.9426   84.456   4.0904   79.393   4.2314 5.063080 5.885275 
1 1 1   -1  -14   11 o   57.433   2.3861   57.972   3.3184   56.893   3.4297 1.078766 4.772267 
1 1 1   -1  -14   12 o   50.816   2.4070   48.687   3.1314   52.945   3.6562 -4.258610 4.813908 
1 1 1   -1  -14   13 o   36.261   2.7046   37.630   3.4349   34.892   4.1786 2.738373 5.409201 
1 1 1   -1  -14   14 o  105.710   4.3305  109.261   6.2030  102.159   6.0446 7.102211 8.661065 
1 1 1   -1  -14   15 o   95.267   3.7181   93.222   5.4727   97.311   5.0346 -4.088898 7.436230 
1 1 1   -1  -14   16 f   12.476   3.7839   10.948   5.0961   14.004   5.5948 -3.056387 7.567824 
1 1 1   -1  -14   17 o   25.046   4.1464   25.533   5.6314   24.558   6.0876 0.9742718 8.292826 
1 1 1   -1  -14   18 o   21.277   3.9798   27.641   5.4260   14.913   5.8235 12.72784 7.959533 
1 1 1   -1  -14   19 o   48.160   2.8985   49.303   4.2571   47.016   3.9348 2.287487 5.796988 
1 1 1   -1  -14   20 o   18.347   4.4718   20.440   6.4593   16.253   6.1860 4.186642 8.943664 
1 1 1   -1  -14   21 o   38.470   3.1429   38.544   3.9462   38.397   4.8926 0.1470413 6.285728 
1 1 1   -1  -14   22 o   12.612   4.1317   12.750   5.9129   12.475   5.7724 0.2748594 8.263327 
1 1 1   -1  -14   23 o   22.905   5.2558   24.658   7.2692   21.153   7.5929 3.504215 10.51156 
1 1 1   -1  -14   24 f   17.441   4.6508   15.090   5.7035   19.792   7.3478 -4.701629 9.301637 
1 1 1   -1  -14   25 o   18.106   4.9500   20.386   7.2735   15.825   6.7162 4.560863 9.900087 
1 1 1   -1  -13    1 o  135.865   3.5922  136.462   4.9872  135.268   5.1715 1.193588 7.184432 
1 1 1   -1  -13    2 o  222.671   7.2192  222.720   11.170  222.621   9.1492 0.9848022E-01 14.43845 
1 1 1   -1  -13    3 o  201.846   6.4227  202.778   8.2863  200.914   9.8152 1.863815 12.84531 
1 1 1   -1  -13    4 o  105.819   3.2690  109.250   3.9600  102.388   5.2022 6.861237 6.537911 
1 1 1   -1  -13    5 o  146.252   4.6278  145.385   6.6539  147.119   6.4337 -1.733627 9.255598 
1 1 1   -1  -13    6 o  157.990   4.5881  158.920   6.5100  157.061   6.4671 1.858643 9.176210 
1 1 1   -1  -13    7 o  135.531   3.9738  136.123   5.8786  134.940   5.3484 1.182693 7.947531 
1 1 1   -1  -13    8 o   59.588   2.0531   58.252   3.0343   60.923   2.7665 -2.671032 4.106142 
1 1 1   -1  -13    9 o   25.415   2.7652   24.616   4.4503   26.214   3.2834 -1.597734 5.530485 
1 1 1   -1  -13   10 o  122.658   4.0791  126.182   5.3946  119.134   6.1200 7.048317 8.158219 
1 1 1   -1  -13   11 o   63.069   2.3785   61.201   3.3594   64.937   3.3680 -3.735996 4.756994 
1 1 1   -1  -13   12 o  143.018   4.3641  140.318   6.4523  145.718   5.8777 -5.400635 8.728117 
1 1 1   -1  -13   13 o   55.832   2.2364   55.510   2.9170   56.153   3.3907 -0.6428566 4.472757 
1 1 1   -1  -13   14 o   78.396   2.5935   78.443   3.4041   78.350   3.9138 0.9342957E-01 5.187081 
1 1 1   -1  -13   15 o   89.454   3.1968   91.214   3.9099   87.695   5.0588 3.519058 6.393597 
1 1 1   -1  -13   16 o   73.624   2.6919   71.149   3.2916   76.098   4.2605 -4.949722 5.383887 
1 1 1   -1  -13   17 o   39.383   2.8051   44.146   3.7880   34.620   4.1384 9.525917 5.610297 
1 1 1   -1  -13   18 o   61.909   3.1347   66.570   4.1183   57.247   4.7270 9.323223 6.269389 
1 1 1   -1  -13   19 o   45.243   2.8045   50.930   3.0773   39.556   4.6895 11.37386 5.609072 
1 1 1   -1  -13   20 o   40.912   3.0192   43.390   4.1322   38.433   4.4031 4.956383 6.038410 
1 1 1   -1  -13   21 o   20.262   4.2377   20.733   5.2013   19.791   6.6916 0.9423008 8.475306 
1 1 1   -1  -13   22 o   35.814   3.9474   36.831   4.7815   34.797   6.2821 2.034180 7.894745 
1 1 1   -1  -13   23 o   20.381   5.2529   18.114   5.4458   22.649   8.9842 -4.534855 10.50578 
1 1 1   -1  -13   24 o   22.095   4.7924   19.070   5.9443   25.119   7.5190 -6.049704 9.584892 
1 1 1   -1  -13   25 o   28.777   5.0647   29.190   6.6324   28.364   7.6561 0.8264961 10.12941 
1 1 1   -1  -13   26 o   16.678   4.5467   21.775   7.2388   11.580   5.5034 10.19503 9.093314 
1 1 1   -1  -12    1 o  327.826   10.696  327.070   16.468  328.582   13.653 -1.511017 21.39203 
1 1 1   -1  -12    2 o  150.452   4.1022  144.774   5.8923  156.130   5.7092 -11.35655 8.204492 
1 1 1   -1  -12    3 o  159.272   5.4492  160.432   7.6830  158.112   7.7295 2.320206 10.89840 
1 1 1   -1  -12    4 o  145.203   4.4310  145.149   5.9725  145.256   6.5472 -0.1066742 8.862075 
1 1 1   -1  -12    5 o  172.261   5.3170  168.352   6.5207  176.171   8.4002 -7.818588 10.63406 
1 1 1   -1  -12    6 o   66.967   2.2730   66.739   3.2817   67.194   3.1459 -0.4557495 4.546015 
1 1 1   -1  -12    7 o  109.633   3.3411  110.762   4.6072  108.505   4.8401 2.256813 6.682293 
1 1 1   -1  -12    8 o  208.619   6.3277  218.683   8.8557  198.555   9.0408 20.12805 12.65547 
1 1 1   -1  -12    9 o  201.652   6.3925  209.581   9.1232  193.724   8.9567 15.85750 12.78499 
1 1 1   -1  -12   10 o  139.189   3.9346  137.816   5.2953  140.562   5.8211 -2.746262 7.869295 
1 1 1   -1  -12   11 o  158.902   5.3042  161.818   7.0136  155.985   7.9591 5.832794 10.60838 
1 1 1   -1  -12   12 o   99.230   2.9530  101.093   3.9452   97.367   4.3949 3.726021 5.905914 
1 1 1   -1  -12   13 o   65.332   2.5597   66.167   3.5357   64.497   3.7022 1.669739 5.119318 
1 1 1   -1  -12   14 o   98.209   3.1784   97.090   4.4646   99.328   4.5251 -2.238052 6.356802 
1 1 1   -1  -12   15 o   36.865   2.9349   41.414   4.0019   32.315   4.2941 9.099339 5.869842 
1 1 1   -1  -12   16 f   11.689   3.8224   10.346   4.9418   13.032   5.8328 -2.685936 7.644855 
1 1 1   -1  -12   17 o   53.929   2.3919   51.032   3.0777   56.827   3.6623 -5.794609 4.783806 
1 1 1   -1  -12   18 o   40.679   2.8179   40.728   3.7957   40.630   4.1660 0.9754562E-01 5.635847 
1 1 1   -1  -12   19 o   73.093   3.2964   73.389   4.6127   72.797   4.7105 0.5919571 6.592884 
1 1 1   -1  -12   20 o  108.791   4.2652  109.834   5.1394  107.748   6.8084 2.085121 8.530439 
1 1 1   -1  -12   21 o   16.912   4.4748   18.164   6.4407   15.660   6.2138 2.504229 8.949508 
1 1 1   -1  -12   22 o   35.881   3.2681   38.564   3.5162   33.198   5.5099 5.366699 6.536243 
1 1 1   -1  -12   23 o   21.842   4.6597   25.754   6.2342   17.930   6.9272 7.824883 9.319411 
1 1 1   -1  -12   24 o   14.909   4.4750   11.027   5.2778   18.790   7.2284 -7.763282 8.950097 
1 1 1   -1  -12   25 f   14.569   4.4798   15.160   6.4603   13.978   6.2079 1.181829 8.959547 
1 1 1   -1  -12   26 o   15.490   4.6931   13.866   6.2091   17.113   7.0391 -3.247379 9.386282 
1 1 1   -1  -12   27 o   19.550   4.4699   24.246   6.2020   14.854   6.4386 9.391821 8.939782 
1 1 1   -1  -11    1 o  325.254   9.6824  326.942   12.986  323.565   14.365 3.376892 19.36479 
1 1 1   -1  -11    2 o   84.489   2.7752   82.179   3.9509   86.798   3.8984 -4.618507 5.550433 
1 1 1   -1  -11    3 o  185.630   6.3383  172.665   8.6027  198.595   9.3107 -25.92964 12.67662 
1 1 1   -1  -11    4 o  189.431   5.7702  187.339   7.5204  191.523   8.7534 -4.183533 11.54030 
1 1 1   -1  -11    5 o   22.108   2.9487   22.009   4.7609   22.207   3.4803 -0.1980858 5.897368 
1 1 1   -1  -11    6 o   97.584   3.2197   97.352   4.3947   97.816   4.7066 -0.4634857 6.439397 
1 1 1   -1  -11    7 o   82.687   2.9910   85.319   4.0021   80.055   4.4461 5.264389 5.981978 
1 1 1   -1  -11    8 o   73.065   2.4251   74.719   3.7117   71.410   3.1221 3.309021 4.850144 
1 1 1   -1  -11    9 o  125.766   3.8805  124.694   6.0775  126.837   4.8269 -2.142967 7.761076 
1 1 1   -1  -11   10 o  107.855   3.3083  114.396   4.5120  101.313   4.8394 13.08362 6.616506 
1 1 1   -1  -11   11 o   60.087   2.1028   61.763   2.7724   58.412   3.1623 3.351124 4.205506 
1 1 1   -1  -11   12 o   48.266   2.3513   45.290   3.1233   51.241   3.5155 -5.951099 4.702534 
1 1 1   -1  -11   13 o  122.494   3.8368  124.316   5.5610  120.672   5.2875 3.643204 7.673507 
1 1 1   -1  -11   14 o   66.902   2.2817   66.039   3.0821   67.765   3.3652 -1.725769 4.563300 
1 1 1   -1  -11   15 o   34.324   2.4329   30.076   3.4522   38.572   3.4291 -8.495792 4.865813 
1 1 1   -1  -11   16 o  102.950   3.6196  110.450   4.1667   95.449   5.9199 15.00172 7.239258 
1 1 1   -1  -11   17 o   52.603   2.8649   54.968   4.0306   50.239   4.0723 4.729324 5.729722 
1 1 1   -1  -11   18 o   46.700   2.7577   54.253   3.8736   39.148   3.9260 15.10434 5.515327 
1 1 1   -1  -11   19 o   18.877   3.7571   20.049   4.7597   17.705   5.8146 2.343908 7.514212 
1 1 1   -1  -11   20 o   66.976   3.0251   68.393   4.1277   65.558   4.4236 2.835518 6.050270 
1 1 1   -1  -11   21 o   53.497   2.7336   55.093   3.1146   51.901   4.4933 3.191666 5.467225 
1 1 1   -1  -11   22 o   31.162   4.1061   33.961   4.8699   28.363   6.6126 5.598293 8.212294 
1 1 1   -1  -11   23 o   20.853   4.7673   16.962   6.5028   24.744   6.9729 -7.782391 9.534518 
1 1 1   -1  -11   24 o   15.541   4.3087   12.962   5.4308   18.120   6.6909 -5.158061 8.617496 
1 1 1   -1  -11   25 o   19.968   4.6341   18.064   5.8416   21.872   7.1956 -3.808573 9.268253 
1 1 1   -1  -11   26 o   18.865   4.3784   22.919   5.9029   14.811   6.4681 8.108014 8.756754 
1 1 1   -1  -11   27 o   28.463   4.9751   29.639   6.7911   27.288   7.2724 2.351646 9.950177 
1 1 1   -1  -10    1 o  246.947   6.2901  246.404   8.9117  247.489   8.8793 -1.084503 12.58017 
1 1 1   -1  -10    2 o  152.819   4.3388  147.178   5.9058  158.460   6.3578 -11.28230 8.677553 
1 1 1   -1  -10    3 o  120.270   3.5946  124.166   4.7076  116.374   5.4335 7.792007 7.189206 
1 1 1   -1  -10    4 o  325.735   13.615  325.735   13.615  ?   ?       ?      ? 
1 1 1   -1  -10    5 o  365.094   12.505  363.890   18.466  366.298   16.868 -2.408234 25.01019 
1 1 1   -1  -10    6 o  125.798   4.0415  125.392   5.3810  126.205   6.0316 -0.8126755 8.083054 
1 1 1   -1  -10    7 o  314.593   10.078  309.518   15.967  319.668   12.300 -10.14966 20.15552 
1 1 1   -1  -10    8 o  231.390   7.3271  230.396   10.642  232.385   10.074 -1.989044 14.65426 
1 1 1   -1  -10    9 o  214.394   6.6436  220.615   9.6994  208.173   9.0812 12.44221 13.28710 
1 1 1   -1  -10   10 o   44.020   2.1866   43.604   3.0665   44.435   3.1180 -0.8307457 4.373254 
1 1 1   -1  -10   11 o   84.010   2.7411   80.061   4.1052   87.959   3.6334 -7.897659 5.482194 
1 1 1   -1  -10   12 o   82.734   2.8816   83.078   4.0480   82.391   4.1022 0.6871948 5.763187 
1 1 1   -1  -10   13 o   18.112   3.4328   17.054   5.3474   19.170   4.3059 -2.115709 6.865560 
1 1 1   -1  -10   14 o   25.586   3.5871   23.223   4.9559   27.949   5.1874 -4.725266 7.174237 
1 1 1   -1  -10   15 o   53.789   2.4013   54.319   3.3708   53.260   3.4210 1.058800 4.802674 
1 1 1   -1  -10   16 o  124.117   3.9754  125.405   6.1842  122.830   4.9972 2.574203 7.950883 
1 1 1   -1  -10   17 o  145.994   5.4178  149.324   7.9312  142.664   7.3829 6.659729 10.83559 
1 1 1   -1  -10   18 o  106.035   3.6927  107.551   4.8342  104.520   5.5836 3.031387 7.385489 
1 1 1   -1  -10   19 o   57.339   2.7350   56.919   3.7731   57.759   3.9605 -0.8399391 5.470100 
1 1 1   -1  -10   20 o   16.842   3.9453   14.950   5.1318   18.735   5.9937 -3.785111 7.890526 
1 1 1   -1  -10   21 o   14.701   4.1231   15.990   6.0505   13.411   5.6027 2.578846 8.246148 
1 1 1   -1  -10   22 o   53.487   2.9686   53.035   3.4507   53.939   4.8314 -0.9042587 5.937148 
1 1 1   -1  -10   23 o   47.423   2.9090   51.148   3.1837   43.699   4.8695 7.448959 5.817906 
1 1 1   -1  -10   24 o   41.605   3.1888   46.017   3.5425   37.193   5.3033 8.823357 6.377667 
1 1 1   -1  -10   25 o   21.298   4.1959   26.786   5.2761   15.809   6.5258 10.97718 8.391884 
1 1 1   -1  -10   26 o   23.243   5.5070   23.104   8.2659   23.382   7.2788 -0.2780743 11.01391 
1 1 1   -1  -10   27 o   20.282   5.8057   23.187   8.4951   17.376   7.9157 5.811169 11.61140 
1 1 1   -1  -10   28 o   38.423   5.1536   34.725   8.5882   42.120   5.6992 -7.395611 10.30719 
1 1 1   -1   -9    1 o  198.428   5.4782  200.975   7.8750  195.882   7.6175 5.092789 10.95632 
1 1 1   -1   -9    2 o  216.755   5.9945  219.109   7.8308  214.402   9.0783 4.706772 11.98904 
1 1 1   -1   -9    3 o  321.191   8.6146  319.952   12.742  322.430   11.597 -2.477783 17.22921 
1 1 1   -1   -9    4 o   76.486   2.3982   76.987   3.4646   75.985   3.3168 1.001465 4.796308 
1 1 1   -1   -9    5 o  269.276   10.093  269.955   15.017  268.596   13.490 1.358795 20.18675 
1 1 1   -1   -9    6 o  322.767   14.772  322.767   14.772  ?   ?       ?      ? 
1 1 1   -1   -9    7 o   75.472   2.4659   74.498   3.2494   76.446   3.7101 -1.947540 4.931865 
1 1 1   -1   -9    8 o  148.025   4.1488  142.357   5.9555  153.692   5.7778 -11.33479 8.297664 
1 1 1   -1   -9    9 o   66.534   2.4249   65.090   3.2976   67.977   3.5562 -2.886833 4.849834 
1 1 1   -1   -9   10 o  114.978   3.7752  116.135   5.5090  113.821   5.1631 2.313751 7.550315 
1 1 1   -1   -9   11 f   29.352   2.0078   28.537   2.7400   30.167   2.9355 -1.630144 4.015535 
1 1 1   -1   -9   12 o  130.585   4.3999  130.108   6.0850  131.062   6.3568 -0.9541626 8.799734 
1 1 1   -1   -9   13 o  126.432   4.0228  132.353   5.6080  120.510   5.7691 11.84210 8.045645 
1 1 1   -1   -9   14 o   25.749   2.8866   27.881   3.9510   23.617   4.2095 4.263453 5.773242 
1 1 1   -1   -9   15 f  146.799   4.6225  148.054   6.9923  145.545   6.0478 2.509293 9.244924 
1 1 1   -1   -9   16 o  125.188   4.1015  128.134   5.6573  122.241   5.9401 5.892349 8.203059 
1 1 1   -1   -9   17 o  105.922   3.5763  108.254   5.2957  103.591   4.8077 4.662979 7.152519 
1 1 1   -1   -9   18 o  150.416   4.6773  158.632   6.2887  142.201   6.9253 16.43126 9.354502 
1 1 1   -1   -9   19 o  121.927   4.0785  120.563   5.5815  123.292   5.9483 -2.729172 8.156928 
1 1 1   -1   -9   20 o   84.991   2.9263   80.706   3.7390   89.275   4.5026 -8.568794 5.852664 
1 1 1   -1   -9   21 o   74.001   2.9696   73.038   3.9763   74.965   4.4116 -1.927368 5.939142 
1 1 1   -1   -9   22 o   29.586   3.4766   31.093   4.2031   28.080   5.5390 3.012949 6.953224 
1 1 1   -1   -9   23 o   29.525   3.6583   30.483   4.3173   28.566   5.9072 1.916912 7.316687 
1 1 1   -1   -9   24 o   32.723   3.5650   34.446   4.1878   31.000   5.7707 3.445948 7.130073 
1 1 1   -1   -9   25 o   24.972   4.1831   21.638   5.6918   28.305   6.1315 -6.666267 8.366102 
1 1 1   -1   -9   26 o   23.598   4.4639   26.495   5.3000   20.701   7.1844 5.794636 8.927829 
1 1 1   -1   -9   27 o   15.676   4.5581   12.335   5.5503   19.017   7.2317 -6.682402 9.116106 
1 1 1   -1   -9   28 o   30.596   4.6417   35.203   4.8959   25.988   7.8874 9.215286 9.283410 
1 1 1   -1   -9   29 o   42.628   3.8937   43.408   4.5970   41.847   6.2859 1.560638 7.787467 
1 1 1   -1   -8    1 o   10.682   2.3668   9.4895   3.3763   11.874   3.3179 -2.384479 4.733664 
1 1 1   -1   -8    2 o  210.813   5.7466  212.888   8.4105  208.739   7.8331 4.149307 11.49323 
1 1 1   -1   -8    3 o  339.097   10.650  345.435   13.942  332.759   16.103 12.67606 21.29958 
1 1 1   -1   -8    4 o  304.134   9.5243  308.600   12.473  299.667   14.397 8.932922 19.04860 
1 1 1   -1   -8    5 o  109.394   3.1511  108.157   4.5757  110.630   4.3336 -2.473030 6.302147 
1 1 1   -1   -8    6 o  118.250   3.4231  114.118   4.7981  122.382   4.8834 -8.264015 6.846138 
1 1 1   -1   -8    7 o  238.931   9.8524  238.931   9.8524  ?   ?       ?      ? 
1 1 1   -1   -8    8 o   60.664   1.9339   58.950   2.7216   62.378   2.7482 -3.427937 3.867797 
1 1 1   -1   -8    9 o   64.947   2.2792   66.510   2.6892   63.383   3.6807 3.127548 4.558431 
1 1 1   -1   -8   10 o   68.672   2.2373   72.937   3.0938   64.408   3.2328 8.528786 4.474632 
1 1 1   -1   -8   11 o   37.915   2.0532   38.967   3.0624   36.863   2.7357 2.104183 4.106396 
1 1 1   -1   -8   12 o  146.924   4.7417  152.067   6.7169  141.781   6.6945 10.28629 9.483318 
1 1 1   -1   -8   13 o  135.814   3.8145  134.964   5.3660  136.665   5.4228 -1.700119 7.628931 
1 1 1   -1   -8   14 o   92.611   2.9442   90.151   4.0504   95.071   4.2740 -4.919701 5.888388 
1 1 1   -1   -8   15 o  141.279   5.7340  141.279   5.7340  ?   ?       ?      ? 
1 1 1   -1   -8   16 o   88.217   3.0512   86.850   3.8065   89.584   4.7697 -2.734138 6.102427 
1 1 1   -1   -8   17 o   56.369   2.2120   55.175   3.2795   57.562   2.9692 -2.386475 4.423999 
1 1 1   -1   -8   18 o   24.106   3.0441   24.076   3.8040   24.136   4.7534 -0.6032753E-01 6.088159 
1 1 1   -1   -8   19 o  119.906   5.1024  155.876   6.2959   83.936   8.0312 71.93980 10.20485 
1 1 1   -1   -8   20 o  109.906   3.3322  110.350   4.3459  109.461   5.0524 0.8882980 6.664396 
1 1 1   -1   -8   21 o   90.979   3.3616   90.495   4.7446   91.463   4.7635 -0.9683075 6.723263 
1 1 1   -1   -8   22 o  107.720   4.1746  114.223   5.6444  101.218   6.1521 13.00406 8.349116 
1 1 1   -1   -8   23 o   93.146   3.5696   94.461   4.5334   91.832   5.5151 2.629089 7.139190 
1 1 1   -1   -8   24 o   15.194   4.1495   17.366   6.0150   13.023   5.7178 4.343102 8.299002 
1 1 1   -1   -8   25 o   44.514   2.9790   48.045   3.4270   40.982   4.8738 7.063499 5.958052 
1 1 1   -1   -8   26 o   16.464   4.4383   17.890   6.1938   15.038   6.3585 2.851827 8.876533 
1 1 1   -1   -8   27 o   39.361   3.4170   39.451   4.2012   39.272   5.3902 0.1797104 6.834014 
1 1 1   -1   -8   28 o   40.852   5.0982   52.661   6.6641   29.043   7.7172 23.61756 10.19637 
1 1 1   -1   -8   29 f   17.364   5.1749   18.326   7.9124   16.403   6.6718 1.922632 10.34984 
1 1 1   -1   -7    1 o  193.283   6.0654  191.455   7.0504  195.111   9.8717 -3.656128 12.13088 
1 1 1   -1   -7    2 o  148.739   4.0093  146.941   5.5676  150.536   5.7706 -3.595047 8.018655 
1 1 1   -1   -7    3 o  315.830   9.6855  321.014   11.553  310.646   15.548 10.36792 19.37093 
1 1 1   -1   -7    4 o  302.352   11.790  295.713   20.423  308.992   11.785 -13.27908 23.57939 
1 1 1   -1   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -7    6 o  192.602   7.4697  192.602   7.4697  ?   ?       ?      ? 
1 1 1   -1   -7    7 o  184.221   4.8468  183.614   7.0675  184.829   6.6344 -1.214188 9.693567 
1 1 1   -1   -7    8 o  151.120   6.7332  151.120   6.7332  ?   ?       ?      ? 
1 1 1   -1   -7    9 o  383.306   12.687  387.864   15.592  378.749   20.018 9.114807 25.37341 
1 1 1   -1   -7   10 o  229.487   7.4649  232.227   9.2889  226.747   11.688 5.479828 14.92985 
1 1 1   -1   -7   11 o  196.834   5.7367  201.386   7.5216  192.282   8.6641 9.103851 11.47348 
1 1 1   -1   -7   12 o   72.561   3.5554   72.561   3.5554  ?   ?       ?      ? 
1 1 1   -1   -7   13 o  111.084   4.0627  140.589   5.2428   81.579   6.2078 59.01077 8.125474 
1 1 1   -1   -7   14 o   33.459   2.2502   35.695   3.2028   31.223   3.1615 4.472374 4.500373 
1 1 1   -1   -7   15 o  124.022   4.0292  125.793   5.4342  122.252   5.9502 3.540489 8.058316 
1 1 1   -1   -7   16 o   82.533   2.7678   82.400   4.3677   82.665   3.4010 -0.2649994 5.535675 
1 1 1   -1   -7   17 o   92.741   2.8863   92.717   3.6406   92.766   4.4797 -0.4872131E-01 5.772500 
1 1 1   -1   -7   18 o   47.156   2.3658   45.865   3.5780   48.446   3.0963 -2.581261 4.731700 
1 1 1   -1   -7   19 o  166.657   4.9550  167.358   7.6557  165.956   6.2926 1.401245 9.909919 
1 1 1   -1   -7   20 o  116.499   3.3703  117.170   4.5653  115.828   4.9592 1.342033 6.740622 
1 1 1   -1   -7   21 o   86.072   3.2241   87.052   4.6476   85.092   4.4697 1.960106 6.448138 
1 1 1   -1   -7   22 o   76.655   3.0564   78.172   4.2170   75.138   4.4253 3.033188 6.112833 
1 1 1   -1   -7   23 o   54.423   2.9694   60.461   3.5754   48.385   4.7420 12.07637 5.938878 
1 1 1   -1   -7   24 o   52.370   2.9308   53.300   3.5928   51.440   4.6314 1.860275 5.861599 
1 1 1   -1   -7   25 o   67.628   3.9146   67.628   3.9146  ?   ?       ?      ? 
1 1 1   -1   -7   26 o   36.867   3.3856   38.069   4.1584   35.665   5.3438 2.403603 6.771154 
1 1 1   -1   -7   27 o   23.125   4.5125   26.677   5.7608   19.574   6.9473 7.103436 9.025016 
1 1 1   -1   -7   28 o   28.181   4.3458   30.632   4.7897   25.730   7.2527 4.901129 8.691540 
1 1 1   -1   -7   29 o   20.478   4.8098   18.155   6.3137   22.802   7.2575 -4.647034 9.619513 
1 1 1   -1   -7   30 o   21.699   5.6673   23.571   8.7195   19.827   7.2417 3.743380 11.33452 
1 1 1   -1   -6    1 o  198.993   5.8884  202.087   8.2103  195.900   8.4430 6.186447 11.77678 
1 1 1   -1   -6    2 o  349.396   13.211  349.396   13.211  ?   ?       ?      ? 
1 1 1   -1   -6    3 o   85.808   2.5067   86.353   3.4794   85.263   3.6093 1.090027 5.013321 
1 1 1   -1   -6    4 o  280.349   8.2551  282.851   11.364  277.846   11.977 5.004211 16.51019 
1 1 1   -1   -6    5 o   93.701   2.5496   93.671   3.7152   93.732   3.4928 -0.6156921E-01 5.099250 
1 1 1   -1   -6    6 o  263.160   7.5330  271.851   10.184  254.468   11.103 17.38319 15.06593 
1 1 1   -1   -6    7 o  450.703   16.881  450.703   16.881  ?   ?       ?      ? 
1 1 1   -1   -6    8 o  258.587   7.5051  258.606   10.441  258.567   10.784 0.3936768E-01 15.01028 
1 1 1   -1   -6    9 o  140.176   4.0165  147.910   4.8680  132.441   6.3899 15.46921 8.033005 
1 1 1   -1   -6   10 o   79.622   2.1997   78.368   2.9552   80.876   3.2591 -2.507935 4.399415 
1 1 1   -1   -6   11 o   50.610   2.5044  ?   ?    50.610   2.5044      ?      ? 
1 1 1   -1   -6   12 o  180.649   5.4600  188.172   7.8776  173.125   7.5624 15.04678 10.91998 
1 1 1   -1   -6   13 o  153.986   4.9099  161.028   6.6728  146.944   7.2044 14.08408 9.819850 
1 1 1   -1   -6   14 o  147.437   4.3985  150.546   6.1868  144.329   6.2539 6.217270 8.797032 
1 1 1   -1   -6   15 o   26.073   2.8127   25.341   4.5303   26.805   3.3349 -1.463896 5.625364 
1 1 1   -1   -6   16 o   51.892   1.9692   50.349   2.6274   53.435   2.9338 -3.086178 3.938338 
1 1 1   -1   -6   17 o   36.346   2.3885   37.977   3.5041   34.715   3.2468 3.262291 4.777079 
1 1 1   -1   -6   18 o   52.668   2.0285   50.789   2.7406   54.547   2.9913 -3.758823 4.056983 
1 1 1   -1   -6   19 o  114.793   3.1246  114.082   4.2696  115.504   4.5633 -1.422150 6.249260 
1 1 1   -1   -6   20 o  186.637   6.3514  191.150   9.6746  182.124   8.2318 9.025772 12.70276 
1 1 1   -1   -6   21 o   32.952   2.9178   30.633   4.6107   35.270   3.5771 -4.636925 5.835601 
1 1 1   -1   -6   22 o   64.286   2.7402   66.013   3.5903   62.558   4.1406 3.454762 5.480385 
1 1 1   -1   -6   23 f   28.621   3.4653   29.641   4.6431   27.601   5.1452 2.039576 6.930515 
1 1 1   -1   -6   24 o   23.039   4.3601   22.157   5.9931   23.921   6.3343 -1.763983 8.720130 
1 1 1   -1   -6   25 o   34.032   3.3859   30.839   4.7601   37.225   4.8165 -6.385538 6.771799 
1 1 1   -1   -6   26 o   50.895   3.0783   47.990   3.9541   53.800   4.7190 -5.810741 6.156679 
1 1 1   -1   -6   27 o   15.668   4.3312   15.927   6.0857   15.409   6.1645 0.5179329 8.662402 
1 1 1   -1   -6   28 o   25.596   4.4321   25.859   5.9538   25.333   6.5669 0.5262203 8.864147 
1 1 1   -1   -6   29 o   21.104   5.4207   18.673   7.9042   23.535   7.4202 -4.862003 10.84138 
1 1 1   -1   -6   30 o   23.129   4.8273   24.678   6.3605   21.581   7.2632 3.097187 9.654535 
1 1 1   -1   -6   31 o   46.802   3.9880   50.466   4.4016   43.138   6.6514 7.328526 7.975908 
1 1 1   -1   -5    1 o  303.630   11.273  303.630   11.273  ?   ?       ?      ? 
1 1 1   -1   -5    2 o   87.421   2.4009   83.799   3.5057   91.042   3.2814 -7.242043 4.801774 
1 1 1   -1   -5    3 o  138.147   3.9126  139.295   5.8103  136.999   5.2416 2.296234 7.825197 
1 1 1   -1   -5    4 o  129.098   3.5753  137.224   4.6727  120.971   5.4126 16.25294 7.150578 
1 1 1   -1   -5    5 o  154.080   4.3120  159.324   6.1332  148.836   6.0627 10.48860 8.623947 
1 1 1   -1   -5    6 o  170.303   4.9572  183.780   6.9699  156.825   7.0508 26.95467 9.914358 
1 1 1   -1   -5    7 o  220.698   7.8947  220.698   7.8947  ?   ?       ?      ? 
1 1 1   -1   -5    8 o  164.404   5.0585  169.301   6.2547  159.508   7.9520 9.792450 10.11708 
1 1 1   -1   -5    9 o  262.701   7.9727  292.024   9.0937  233.378   13.098 58.64644 15.94549 
1 1 1   -1   -5   10 o  236.016   6.5753  233.117   9.4638  238.916   9.1309 -5.799362 13.15056 
1 1 1   -1   -5   11 o  124.205   4.3631  141.404   5.9268  107.006   6.4047 34.39787 8.726251 
1 1 1   -1   -5   12 o  137.835   4.1428  138.690   5.4478  136.981   6.2428 1.708893 8.285588 
1 1 1   -1   -5   13 f   94.613   3.1484  106.078   4.0899   83.148   4.7876 22.93016 6.296715 
1 1 1   -1   -5   14 o  114.594   3.5627  113.338   5.0676  115.849   5.0090 -2.511200 7.125318 
1 1 1   -1   -5   15 o  150.189   5.3493  160.957   7.0325  139.421   8.0627 21.53624 10.69870 
1 1 1   -1   -5   16 o   94.384   3.1456   94.507   4.5203   94.260   4.3756 0.2471619 6.291220 
1 1 1   -1   -5   17 o   93.066   3.2009   93.382   4.6803   92.750   4.3679 0.6321335 6.401868 
1 1 1   -1   -5   18 o  137.236   4.2811  140.996   5.9572  133.476   6.1501 7.520004 8.562215 
1 1 1   -1   -5   19 o   81.302   2.5493   76.823   3.5706   85.781   3.6397 -8.958595 5.098668 
1 1 1   -1   -5   20 o  130.955   3.7407  134.448   4.7967  127.463   5.7413 6.985580 7.481398 
1 1 1   -1   -5   21 o   43.492   2.2503   43.437   2.9690   43.547   3.3822 -0.1095886 4.500520 
1 1 1   -1   -5   22 o   98.260   3.1717   95.911   3.9753  100.609   4.9432 -4.697525 6.343377 
1 1 1   -1   -5   23 o   54.284   2.4452   52.162   3.1123   56.406   3.7722 -4.244068 4.890386 
1 1 1   -1   -5   24 o   83.650   3.3450   83.562   4.2978   83.738   5.1270 -0.1765442 6.690081 
1 1 1   -1   -5   25 o   14.533   4.1680   13.425   5.7076   15.641   6.0756 -2.216826 8.336050 
1 1 1   -1   -5   26 o   64.465   3.3240   64.784   4.4536   64.146   4.9358 0.6384048 6.648048 
1 1 1   -1   -5   27 o   22.922   4.3851   23.277   5.8259   22.568   6.5555 0.7088184 8.770139 
1 1 1   -1   -5   28 o   52.712   3.3166   55.202   3.9897   50.221   5.2992 4.981155 6.633194 
1 1 1   -1   -5   29 o   16.202   4.4398   15.135   6.0857   17.269   6.4661 -2.133250 8.879542 
1 1 1   -1   -5   30 o   13.037   4.0772   12.214   5.5518   13.861   5.9725 -1.646820 8.154366 
1 1 1   -1   -5   31 o   26.922   5.7871   25.819   9.0420   28.026   7.2252 -2.206991 11.57415 
1 1 1   -1   -4    1 o  187.352   8.8407  187.352   8.8407  ?   ?       ?      ? 
1 1 1   -1   -4    2 o   26.249   0.9312   26.758   1.2587   25.739   1.3727 1.019072 1.862436 
1 1 1   -1   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -4    4 o  188.878   5.1616  184.006   7.1949  193.751   7.4029 -9.744797 10.32325 
1 1 1   -1   -4    5 o  130.372   3.5307  134.754   4.8551  125.990   5.1275 8.764603 7.061430 
1 1 1   -1   -4    6 o  230.991   6.2433  231.549   8.2010  230.433   9.4158 1.115707 12.48655 
1 1 1   -1   -4    7 o  150.216   4.2613  154.634   6.1727  145.798   5.8766 8.835297 8.522694 
1 1 1   -1   -4    8 o  254.233   10.928  254.233   10.928  ?   ?       ?      ? 
1 1 1   -1   -4    9 o  112.874   3.0355  111.761   4.5897  113.988   3.9740 -2.227119 6.071075 
1 1 1   -1   -4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -4   11 o  253.428   7.6638  254.240   11.776  252.617   9.8117 1.623428 15.32760 
1 1 1   -1   -4   12 o  244.912   6.6703  236.843   9.7962  252.980   9.0559 -16.13708 13.34068 
1 1 1   -1   -4   13 o  102.934   3.7158   99.782   4.9184  106.087   5.5711 -6.304688 7.431553 
1 1 1   -1   -4   14 o   24.328   2.8436   24.405   4.5684   24.251   3.3874 0.1543102 5.687271 
1 1 1   -1   -4   15 o   28.690   2.0879   25.770   2.7587   31.609   3.1347 -5.838638 4.175752 
1 1 1   -1   -4   16 o  121.861   3.7677  126.576   4.8731  117.145   5.7477 9.431557 7.535444 
1 1 1   -1   -4   17 o   33.165   2.4245   34.739   3.5704   31.591   3.2808 3.148054 4.848923 
1 1 1   -1   -4   18 o  192.042   6.3923  207.569   8.9204  176.514   9.1583 31.05481 12.78465 
1 1 1   -1   -4   19 f   71.281   2.5489   51.212   4.0229   91.349   3.1311 -40.13654 5.097745 
1 1 1   -1   -4   20 o   78.310   2.6082   76.905   4.0279   79.716   3.3146 -2.811798 5.216349 
1 1 1   -1   -4   21 o   39.155   2.7449   38.172   4.2128   40.138   3.5202 -1.965622 5.489898 
1 1 1   -1   -4   22 o  183.420   5.2822  188.292   6.9427  178.548   7.9628 9.743820 10.56445 
1 1 1   -1   -4   23 o  159.320   4.8813  161.778   6.2137  156.863   7.5297 4.915115 9.762529 
1 1 1   -1   -4   24 o   17.489   3.9766   16.300   5.3204   18.678   5.9117 -2.377460 7.953283 
1 1 1   -1   -4   25 o   17.668   4.1833   15.202   6.0242   20.135   5.8059 -4.932638 8.366524 
1 1 1   -1   -4   26 o   63.642   2.9911   66.224   3.6157   61.059   4.7659 5.165588 5.982204 
1 1 1   -1   -4   27 o   22.621   4.3865   23.684   5.6361   21.558   6.7231 2.125799 8.773009 
1 1 1   -1   -4   28 o   17.730   4.5546   17.236   6.4520   18.224   6.4305 -0.9877129 9.109284 
1 1 1   -1   -4   29 o   32.912   3.7939   33.730   4.6828   32.094   5.9705 1.636322 7.587833 
1 1 1   -1   -4   30 o   27.077   4.5490   29.624   5.8870   24.530   6.9367 5.093418 9.098098 
1 1 1   -1   -4   31 o   16.406   4.5564   16.728   6.4670   16.085   6.4202 0.6432610 9.112711 
1 1 1   -1   -4   32 o   25.214   5.9961   22.412   8.8625   28.017   8.0788 -5.604761 11.99213 
1 1 1   -1   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -3    2 o  132.722   4.8252  133.191   6.7666  132.253   6.8807 0.9382172 9.650460 
1 1 1   -1   -3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -3    4 o  254.340   12.381  254.340   12.381  ?   ?       ?      ? 
1 1 1   -1   -3    5 o  339.815   12.590  ?   ?   339.815   12.590      ?      ? 
1 1 1   -1   -3    6 o  143.399   5.7915  143.399   5.7915  ?   ?       ?      ? 
1 1 1   -1   -3    7 o  170.107   4.5207  165.739   6.3137  174.475   6.4717 -8.735962 9.041312 
1 1 1   -1   -3    8 o  107.631   3.3791  116.913   4.3691   98.349   5.1561 18.56431 6.758296 
1 1 1   -1   -3    9 o   34.606   1.5324   34.839   1.9239   34.373   2.3858 0.4663544 3.064876 
1 1 1   -1   -3   10 o  245.305   11.391  245.305   11.391  ?   ?       ?      ? 
1 1 1   -1   -3   11 o  295.250   10.819  ?   ?   295.250   10.819      ?      ? 
1 1 1   -1   -3   12 o   56.648   2.2049   59.711   3.0402   53.584   3.1943 6.127460 4.409775 
1 1 1   -1   -3   13 o  104.568   3.2991   99.853   5.2499  109.284   3.9968 -9.431038 6.598132 
1 1 1   -1   -3   14 o  162.035   6.6451  162.035   6.6451  ?   ?       ?      ? 
1 1 1   -1   -3   15 o  133.988   4.4392  135.741   5.9238  132.236   6.6132 3.505646 8.878432 
1 1 1   -1   -3   16 o  165.775   6.6744  165.775   6.6744  ?   ?       ?      ? 
1 1 1   -1   -3   17 o   85.979   2.6740   85.660   3.5513   86.297   3.9986 -0.6369553 5.347957 
1 1 1   -1   -3   18 o  205.441   5.8094  198.373   8.0549  212.509   8.3734 -14.13579 11.61873 
1 1 1   -1   -3   19 o   50.133   2.0862   40.743   3.2665   59.524   2.5958 -18.78062 4.172306 
1 1 1   -1   -3   20 f  136.360   4.5882  146.830   7.2424  125.891   5.6352 20.93839 9.176474 
1 1 1   -1   -3   21 o   95.510   2.9074   94.368   4.2147   96.653   4.0061 -2.285210 5.814837 
1 1 1   -1   -3   22 o  145.405   4.7053  145.784   6.5892  145.026   6.7188 0.7580109 9.410596 
1 1 1   -1   -3   23 f  120.300   4.2473  121.303   6.1028  119.298   5.9088 2.005249 8.494625 
1 1 1   -1   -3   24 o   77.685   3.3128   78.190   4.6039   77.181   4.7646 1.009064 6.625515 
1 1 1   -1   -3   25 o   69.139   3.0192   61.658   4.5982   76.620   3.9139 -14.96194 6.038372 
1 1 1   -1   -3   26 o   29.283   3.3730   29.261   3.8475   29.306   5.5413 -0.4508400E-01 6.746049 
1 1 1   -1   -3   27 o   52.192   2.8087   49.698   3.5634   54.686   4.3425 -4.988304 5.617361 
1 1 1   -1   -3   28 o   93.706   5.1233   93.706   5.1233  ?   ?       ?      ? 
1 1 1   -1   -3   29 o   58.879   3.1872   53.867   4.1222   63.892   4.8621 -10.02565 6.374380 
1 1 1   -1   -3   30 o   33.607   4.1724   32.510   5.4003   34.704   6.3619 -2.194366 8.344887 
1 1 1   -1   -3   31 o   13.576   4.2025   14.006   5.9156   13.146   5.9706 0.8598375 8.404904 
1 1 1   -1   -3   32 o   16.183   4.6277   14.129   6.0464   18.237   7.0074 -4.107956 9.255392 
1 1 1   -1   -2    1 o   80.316   2.3530   76.579   3.3810   84.053   3.2734 -7.474190 4.706036 
1 1 1   -1   -2    2 o  120.401   3.3271  119.842   4.9284  120.960   4.4710 -1.118416 6.654239 
1 1 1   -1   -2    3 o  139.308   3.6371  138.997   4.9405  139.620   5.3391 -0.6231842 7.274207 
1 1 1   -1   -2    4 o  196.264   8.0824  196.264   8.0824  ?   ?       ?      ? 
1 1 1   -1   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -2    6 o  270.321   11.038  270.321   11.038  ?   ?       ?      ? 
1 1 1   -1   -2    7 o  138.446   3.9986  145.829   5.1558  131.063   6.1134 14.76620 7.997224 
1 1 1   -1   -2    8 o   76.770   2.2131   74.155   3.3424   79.386   2.9017 -5.230949 4.426160 
1 1 1   -1   -2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -2   10 o  187.616   7.0391  187.616   7.0391  ?   ?       ?      ? 
1 1 1   -1   -2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -2   12 o  128.880   4.1509  140.680   5.0349  117.079   6.6007 23.60100 8.301745 
1 1 1   -1   -2   13 o  155.090   4.8455  154.138   6.3377  156.042   7.3314 -1.904114 9.691035 
1 1 1   -1   -2   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -2   15 o  110.065   3.1219  109.318   4.3686  110.812   4.4609 -1.493912 6.243756 
1 1 1   -1   -2   16 o  147.403   4.5844  152.484   6.0061  142.321   6.9278 10.16267 9.168816 
1 1 1   -1   -2   17 o  105.858   4.3005   68.637   6.3583  143.080   5.7923 -74.44315 8.601096 
1 1 1   -1   -2   18 o   51.374   2.0916   51.236   2.7725   51.512   3.1326 -0.2758827 4.183272 
1 1 1   -1   -2   19 o   40.942   2.0323   40.783   2.6438   41.102   3.0873 -0.3193130 4.064629 
1 1 1   -1   -2   20 o   53.576   3.5562   22.286   6.4517   84.866   2.9937 -62.58007 7.112404 
1 1 1   -1   -2   21 o   49.166   2.0701   48.017   2.8749   50.315   2.9793 -2.297691 4.140194 
1 1 1   -1   -2   22 o   91.497   3.5887   55.607   6.0328  127.387   3.8886 -71.78067 7.177482 
1 1 1   -1   -2   23 o  159.925   4.6049  160.143   6.1911  159.708   6.8186 0.4356842 9.209893 
1 1 1   -1   -2   24 o   48.508   3.4534   48.508   3.4534  ?   ?       ?      ? 
1 1 1   -1   -2   25 o   27.017   3.3209   25.979   4.7480   28.056   4.6443 -2.077143 6.641767 
1 1 1   -1   -2   26 f   24.525   3.5112   14.639   5.4108   34.411   4.4764 -19.77140 7.022486 
1 1 1   -1   -2   27 o   66.188   3.1158   65.616   3.8582   66.759   4.8936 -1.142960 6.231671 
1 1 1   -1   -2   28 o   36.601   3.3901   36.654   4.6524   36.547   4.9321 0.1068840 6.780189 
1 1 1   -1   -2   29 o   15.742   4.3843   13.475   5.7266   18.010   6.6404 -4.535288 8.768593 
1 1 1   -1   -2   30 o   57.798   2.9755   58.167   4.9537   57.429   3.2978 0.7378082 5.951047 
1 1 1   -1   -2   31 o   15.237   4.7179   16.252   7.1760   14.221   6.1271 2.031512 9.435891 
1 1 1   -1   -2   32 f   21.938   4.8797   25.849   6.6008   18.027   7.1887 7.821886 9.759479 
1 1 1   -1   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -1    2 o   26.481   0.9115   23.770   1.3710   29.192   1.2015 -5.422131 1.822966 
1 1 1   -1   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -1    5 o  216.399   7.6411  214.586   10.213  218.212   11.368 -3.625931 15.28215 
1 1 1   -1   -1    6 o   98.717   4.3814  ?   ?    98.717   4.3814      ?      ? 
1 1 1   -1   -1    7 o  125.871   5.8549  125.871   5.8549  ?   ?       ?      ? 
1 1 1   -1   -1    8 o   25.118   1.3967   22.269   1.9970   27.968   1.9533 -5.698992 2.793429 
1 1 1   -1   -1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   -1   10 o  141.934   5.9426  141.934   5.9426  ?   ?       ?      ? 
1 1 1   -1   -1   11 o  128.891   5.3612  128.891   5.3612  ?   ?       ?      ? 
1 1 1   -1   -1   12 o  122.382   3.7413  136.075   4.9225  108.689   5.6356 27.38609 7.482659 
1 1 1   -1   -1   13 o   71.748   3.4211   42.208   5.1068  101.288   4.5538 -59.08047 6.842294 
1 1 1   -1   -1   14 o   33.613   2.5323   47.791   2.6904   19.435   4.2909 28.35609 5.064592 
1 1 1   -1   -1   15 o   87.162   3.9763   45.015   6.7902  129.309   4.1398 -84.29388 7.952693 
1 1 1   -1   -1   16 o  285.164   11.218  285.164   11.218  ?   ?       ?      ? 
1 1 1   -1   -1   17 o   53.763   3.4165   22.490   6.0291   85.036   3.2156 -62.54602 6.833036 
1 1 1   -1   -1   18 o   49.397   2.0084   48.826   2.7876   49.969   2.8919 -1.143410 4.016713 
1 1 1   -1   -1   19 o   61.458   2.0901   61.341   2.8881   61.576   3.0221 -0.2354050 4.180225 
1 1 1   -1   -1   20 o  178.202   5.1320  152.525   7.8844  203.879   6.5715 -51.35339 10.26395 
1 1 1   -1   -1   21 o   46.458   2.0941   49.627   2.9029   43.289   3.0191 6.337894 4.188241 
1 1 1   -1   -1   22 o   27.136   2.9484   13.660   5.1279   40.611   2.9116 -26.95013 5.896798 
1 1 1   -1   -1   23 o  110.171   3.1966  106.743   4.4144  113.599   4.6246 -6.855896 6.393225 
1 1 1   -1   -1   24 o  107.814   3.6688  107.648   4.9769  107.979   5.3918 -0.3308411 7.337645 
1 1 1   -1   -1   25 o   26.120   3.3994   15.700   5.6135   36.539   3.8357 -20.83927 6.798827 
1 1 1   -1   -1   26 o   80.089   4.3946   80.089   4.3946  ?   ?       ?      ? 
1 1 1   -1   -1   27 o  103.589   3.4981  106.949   5.3952  100.228   4.4540 6.720993 6.996141 
1 1 1   -1   -1   28 o   55.166   3.1695   53.934   4.3296   56.398   4.6301 -2.464481 6.339036 
1 1 1   -1   -1   29 o   16.752   4.3302   17.505   5.8583   16.000   6.3783 1.505206 8.660344 
1 1 1   -1   -1   30 o   23.706   4.4338   25.641   5.4877   21.772   6.9656 3.869265 8.867631 
1 1 1   -1   -1   31 o   19.665   4.9146   17.807   6.8260   21.522   7.0725 -3.715219 9.829226 
1 1 1   -1   -1   32 o   14.077   4.4076   13.445   5.9168   14.709   6.5343 -1.263787 8.815132 
1 1 1   -1   -1   33 o   18.448   4.9344   16.014   6.6060   20.883   7.3316 -4.869553 9.868724 
1 1 1   -1    0    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    2 o   9.2497   0.7874  ?   ?    9.2497   0.7874      ?      ? 
1 1 1   -1    0    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    4 o   33.584   1.8397   33.584   1.8397  ?   ?       ?      ? 
1 1 1   -1    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0    7 o  217.525   9.1899  217.525   9.1899  ?   ?       ?      ? 
1 1 1   -1    0    8 o   87.018   2.7819   74.041   4.3784   99.995   3.4330 -25.95334 5.563796 
1 1 1   -1    0    9 o   94.740   2.8022   95.068   4.0779   94.411   3.8446 0.6571198 5.604467 
1 1 1   -1    0   10 o  136.600   4.1824  151.102   5.7904  122.099   6.0367 29.00352 8.364857 
1 1 1   -1    0   11 o   74.571   3.4072   74.571   3.4072  ?   ?       ?      ? 
1 1 1   -1    0   12 o   36.139   1.6920   38.800   2.3264   33.478   2.4577 5.322395 3.384084 
1 1 1   -1    0   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    0   14 o  354.697   17.608  354.697   17.608  ?   ?       ?      ? 
1 1 1   -1    0   15 o   61.266   2.1247   64.345   2.7901   58.188   3.2050 6.157604 4.249302 
1 1 1   -1    0   16 f   47.805   3.4475   47.805   3.4475  ?   ?       ?      ? 
1 1 1   -1    0   17 o   58.480   3.5980   25.301   6.4314   91.660   3.2280 -66.35847 7.196016 
1 1 1   -1    0   18 o   64.392   2.3060   52.081   3.3919   76.703   3.1252 -24.62218 4.612088 
1 1 1   -1    0   19 o   12.881   3.2209   13.311   4.5593   12.451   4.5509 0.8600702 6.441881 
1 1 1   -1    0   20 o   11.955   3.2498   12.548   4.7103   11.361   4.4787 1.186904 6.499675 
1 1 1   -1    0   21 o   48.565   2.1884   48.231   2.9755   48.898   3.2096 -0.6675491 4.376714 
1 1 1   -1    0   22 o   22.518   3.7084   23.748   6.2210   21.287   4.0383 2.461069 7.416793 
1 1 1   -1    0   23 o   40.113   2.6343   29.068   4.2836   51.158   3.0675 -22.09022 5.268613 
1 1 1   -1    0   24 f  107.241   3.2867   97.622   4.4640  116.860   4.8251 -19.23743 6.573351 
1 1 1   -1    0   25 o   56.698   2.5128   54.129   3.4862   59.268   3.6199 -5.138454 5.025642 
1 1 1   -1    0   26 o   58.379   2.3093   68.943   3.2651   47.815   3.2665 21.12841 4.618535 
1 1 1   -1    0   27 o   55.990   4.1077   55.990   4.1077  ?   ?       ?      ? 
1 1 1   -1    0   28 o   29.069   4.4511   29.069   4.4511  ?   ?       ?      ? 
1 1 1   -1    0   29 o   15.629   4.2461   15.555   5.7526   15.703   6.2469 -0.1478310 8.492126 
1 1 1   -1    0   30 o   85.811   5.0690   85.811   5.0690  ?   ?       ?      ? 
1 1 1   -1    0   31 o   37.954   3.7639   36.889   5.1615   39.019   5.4798 -2.129417 7.527878 
1 1 1   -1    0   32 o   26.960   4.9946   29.958   7.3070   23.963   6.8112 5.995544 9.989238 
1 1 1   -1    0   33 o   17.211   4.4309   12.598   5.5957   21.825   6.8715 -9.227100 8.861711 
1 1 1   -1    1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1    6 o   51.433   2.5926   51.433   2.5926  ?   ?       ?      ? 
1 1 1   -1    1    7 o   72.413   4.5286   22.341   8.3064  122.485   3.6106 -100.1443 9.057184 
1 1 1   -1    1    8 o   90.783   2.6780   89.161   3.8596   92.405   3.7136 -3.244476 5.356037 
1 1 1   -1    1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    1   12 o   68.583   4.2317   68.583   4.2317  ?   ?       ?      ? 
1 1 1   -1    1   13 o  296.710   13.825  296.710   13.825  ?   ?       ?      ? 
1 1 1   -1    1   14 o   81.033   5.3225   81.033   5.3225  ?   ?       ?      ? 
1 1 1   -1    1   15 o   99.553   3.2457  103.799   4.1269   95.307   5.0107 8.492142 6.491427 
1 1 1   -1    1   16 o   88.148   2.9274   92.816   3.5213   83.480   4.6775 9.336014 5.854830 
1 1 1   -1    1   17 o  127.907   4.3067  144.252   5.4651  111.562   6.6575 32.68998 8.613337 
1 1 1   -1    1   18 f   14.453   3.0012   10.865   4.2533   18.041   4.2354 -7.176563 6.002388 
1 1 1   -1    1   19 o   17.513   4.5792   17.513   4.5792  ?   ?       ?      ? 
1 1 1   -1    1   20 o   25.145   2.5582   10.251   4.3620   40.039   2.6738 -29.78730 5.116311 
1 1 1   -1    1   21 o   82.169   5.1854   28.047   9.6019  136.290   3.9186 -108.2429 10.37072 
1 1 1   -1    1   22 o   70.345   4.5799   23.301   8.2800  117.390   3.9172 -94.08852 9.159822 
1 1 1   -1    1   23 o   11.493   4.7487   11.493   4.7487  ?   ?       ?      ? 
1 1 1   -1    1   24 o   95.587   6.5974   30.922   11.160  160.252   7.0402 -129.3301 13.19485 
1 1 1   -1    1   25 o   12.949   3.5725   10.798   4.6652   15.099   5.4118 -4.301196 7.145079 
1 1 1   -1    1   26 o   33.560   3.1404   15.680   5.6151   51.441   2.8141 -35.76049 6.280855 
1 1 1   -1    1   27 o   41.968   3.0007   30.623   4.5361   53.313   3.9294 -22.68946 6.001407 
1 1 1   -1    1   28 o   80.582   4.1831   80.582   4.1831  ?   ?       ?      ? 
1 1 1   -1    1   29 o   39.378   3.1026   35.306   4.3314   43.449   4.4432 -8.142441 6.205106 
1 1 1   -1    1   30 o   56.725   3.1724   55.521   4.3887   57.929   4.5821 -2.408051 6.344761 
1 1 1   -1    1   31 o   40.502   3.3055   42.697   4.2434   38.307   5.0694 4.390240 6.611033 
1 1 1   -1    1   32 o   15.315   4.3177   13.648   5.7822   16.982   6.4137 -3.333998 8.635403 
1 1 1   -1    1   33 o   16.655   4.8603   17.944   7.3577   15.365   6.3525 2.578928 9.720596 
1 1 1   -1    2    1 o   96.699   2.8339   99.444   4.1105   93.955   3.9023 5.488655 5.667821 
1 1 1   -1    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2    4 o   54.403   2.3917   80.709   2.3052   28.097   4.1913 52.61191 4.783365 
1 1 1   -1    2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2    6 o   77.155   2.5805   58.090   4.1299   96.220   3.0952 -38.13012 5.161032 
1 1 1   -1    2    7 o   77.224   2.4261   71.454   3.4775   82.994   3.3839 -11.54066 4.852142 
1 1 1   -1    2    8 o  122.135   3.5417  120.962   4.9376  123.309   5.0788 -2.346619 7.083364 
1 1 1   -1    2    9 o   31.513   2.7041   31.513   2.7041  ?   ?       ?      ? 
1 1 1   -1    2   10 o  102.575   3.2915  102.835   4.1282  102.316   5.1277 0.5187378 6.582911 
1 1 1   -1    2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2   12 o   37.148   1.7509   35.645   2.3462   38.652   2.5994 -3.006950 3.501702 
1 1 1   -1    2   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    2   14 o  110.077   3.7703  113.316   4.9752  106.838   5.6663 6.477547 7.540568 
1 1 1   -1    2   15 o  156.878   5.1412  162.920   6.4061  150.836   8.0431 12.08475 10.28249 
1 1 1   -1    2   16 o   52.548   3.3920   33.732   4.5480   71.364   5.0336 -37.63251 6.783915 
1 1 1   -1    2   17 o  135.758   4.1383  136.272   5.7502  135.243   5.9529 1.028198 8.276523 
1 1 1   -1    2   18 o  188.445   11.737   78.639   20.639  298.251   11.183 -219.6126 23.47428 
1 1 1   -1    2   19 o  170.100   7.0057  170.100   7.0057  ?   ?       ?      ? 
1 1 1   -1    2   20 o  115.171   4.6526  115.171   4.6526  ?   ?       ?      ? 
1 1 1   -1    2   21 o   96.504   3.7789   71.168   5.7836  121.840   4.8652 -50.67233 7.557844 
1 1 1   -1    2   22 o   40.776   3.1799   14.615   5.7039   66.936   2.8129 -52.32117 6.359793 
1 1 1   -1    2   23 o   40.563   2.7564   44.451   4.1850   36.675   3.5883 7.775871 5.512700 
1 1 1   -1    2   24 o   97.436   3.1541   98.885   4.0865   95.987   4.8057 2.897377 6.308231 
1 1 1   -1    2   25 o  104.251   3.5409  104.228   4.7656  104.274   5.2385 -0.4570007E-01 7.081865 
1 1 1   -1    2   26 o   50.138   2.6699   62.448   3.1812   37.829   4.2888 24.61892 5.339833 
1 1 1   -1    2   27 o   64.283   2.9745   64.685   3.9199   63.881   4.4751 0.8036118 5.949079 
1 1 1   -1    2   28 o   96.513   4.8262   96.513   4.8262  ?   ?       ?      ? 
1 1 1   -1    2   29 o   22.651   4.1693   24.164   5.6422   21.137   6.1398 3.026724 8.338560 
1 1 1   -1    2   30 o   15.395   4.2867   16.740   6.2276   14.049   5.8924 2.691146 8.573417 
1 1 1   -1    2   31 o   38.509   3.6111   42.048   4.5150   34.970   5.6369 7.078388 7.222201 
1 1 1   -1    2   32 o   15.672   4.2934   13.385   5.7303   17.958   6.3951 -4.573029 8.586839 
1 1 1   -1    2   33 o   44.217   3.7501   48.982   4.4524   39.453   6.0357 9.528900 7.500197 
1 1 1   -1    2   34 o   42.648   3.6581   44.041   4.6762   41.256   5.6267 2.785236 7.316153 
1 1 1   -1    3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3    3 o   90.977   2.2481   87.445   3.6792   94.509   2.5846 -7.064461 4.496251 
1 1 1   -1    3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3    6 o  102.181   2.9225  107.751   3.7797   96.610   4.4585 11.14098 5.845023 
1 1 1   -1    3    7 o   35.394   1.5272   24.203   2.3994   46.585   1.8901 -22.38216 3.054443 
1 1 1   -1    3    8 f  129.017   3.7779  127.482   5.1885  130.553   5.4927 -3.071266 7.555779 
1 1 1   -1    3    9 o   80.943   3.5871   80.943   3.5871  ?   ?       ?      ? 
1 1 1   -1    3   10 o   98.541   4.5827   98.541   4.5827  ?   ?       ?      ? 
1 1 1   -1    3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   13 o   77.753   4.6654   77.753   4.6654  ?   ?       ?      ? 
1 1 1   -1    3   14 o  189.556   7.5135  189.556   7.5135  ?   ?       ?      ? 
1 1 1   -1    3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    3   16 o   68.825   2.3922   71.313   3.2276   66.336   3.5317 4.977219 4.784376 
1 1 1   -1    3   17 o  132.990   4.5644  134.830   5.7693  131.150   7.0746 3.679581 9.128808 
1 1 1   -1    3   18 o   43.227   4.3620   43.227   4.3620  ?   ?       ?      ? 
1 1 1   -1    3   19 o   88.301   2.9095   88.680   3.7765   87.922   4.4271 0.7586975 5.819100 
1 1 1   -1    3   20 o   21.526   2.6393   10.113   4.3348   32.939   3.0123 -22.82648 5.278639 
1 1 1   -1    3   21 o   69.540   2.3375   71.394   3.1285   67.686   3.4738 3.708031 4.674970 
1 1 1   -1    3   22 o   85.951   5.4818   31.061   10.122  140.841   4.2120 -109.7808 10.96354 
1 1 1   -1    3   23 o  150.080   4.4932  157.277   5.9253  142.882   6.7562 14.39555 8.986416 
1 1 1   -1    3   24 o   74.400   2.5813   72.021   3.6066   76.778   3.6938 -4.756859 5.162514 
1 1 1   -1    3   25 o   87.757   3.7720   67.610   5.1937  107.905   5.4716 -40.29429 7.544073 
1 1 1   -1    3   26 o   23.444   3.0379   9.9686   4.5360   36.920   4.0422 -26.95140 6.075742 
1 1 1   -1    3   27 o   50.325   3.0356   48.334   4.3523   52.316   4.2328 -3.981945 6.071179 
1 1 1   -1    3   28 o   59.672   2.8911   58.445   3.8459   60.898   4.3178 -2.452885 5.782273 
1 1 1   -1    3   29 o   19.587   4.3094   19.274   6.0205   19.900   6.1674 -0.6264591 8.618723 
1 1 1   -1    3   30 o   38.106   3.1857   34.044   4.8156   42.168   4.1718 -8.123646 6.371358 
1 1 1   -1    3   31 o   51.001   3.2081   52.092   4.5449   49.909   4.5289 2.182953 6.416129 
1 1 1   -1    3   32 o   16.366   4.6466   16.679   6.5215   16.052   6.6208 0.6274033 9.293233 
1 1 1   -1    3   33 o   42.734   3.7510   37.739   5.7479   47.728   4.8210 -9.988789 7.502025 
1 1 1   -1    3   34 o   49.495   4.1736   42.213   6.2858   56.776   5.4922 -14.56278 8.347219 
1 1 1   -1    4    1 o  258.843   10.718  258.843   10.718  ?   ?       ?      ? 
1 1 1   -1    4    2 o  131.604   3.0661  128.032   3.3984  135.177   5.1043 -7.144928 6.132175 
1 1 1   -1    4    3 o  133.553   2.5204  131.549   3.5684  135.556   3.5604 -4.006088 5.040772 
1 1 1   -1    4    4 o  198.956   5.9355  201.452   8.2699  196.460   8.5163 4.991714 11.87091 
1 1 1   -1    4    5 o  181.213   8.4083  101.469   13.548  260.956   9.9623 -159.4875 16.81669 
1 1 1   -1    4    6 o  150.605   5.6103  150.605   5.6103  ?   ?       ?      ? 
1 1 1   -1    4    7 o   40.449   2.6457   11.834   4.7422   69.064   2.3473 -57.22985 5.291315 
1 1 1   -1    4    8 o  342.376   14.004  ?   ?   342.376   14.004      ?      ? 
1 1 1   -1    4    9 o  180.333   6.9856  180.333   6.9856  ?   ?       ?      ? 
1 1 1   -1    4   10 o  115.849   5.1952  ?   ?   115.849   5.1952      ?      ? 
1 1 1   -1    4   11 o   66.883   4.6718   20.645   7.8791  113.121   5.0222 -92.47565 9.343584 
1 1 1   -1    4   12 f   40.977   2.4194  ?   ?    40.977   2.4194      ?      ? 
1 1 1   -1    4   13 o   67.954   2.5560   70.844   3.3144   65.064   3.8920 5.779564 5.112008 
1 1 1   -1    4   14 o   26.185   2.1581   24.566   3.1197   27.804   2.9826 -3.237747 4.316100 
1 1 1   -1    4   15 o   43.935   2.6955   43.935   2.6955  ?   ?       ?      ? 
1 1 1   -1    4   16 o  100.004   6.5401   29.649   11.535  170.359   6.1668 -140.7102 13.08023 
1 1 1   -1    4   17 f   25.322   5.0368   25.322   5.0368  ?   ?       ?      ? 
1 1 1   -1    4   18 o   43.465   3.2484   13.136   5.4408   73.795   3.5503 -60.65859 6.496720 
1 1 1   -1    4   19 o   24.781   2.6279   11.143   4.5617   38.420   2.6105 -27.27631 5.255826 
1 1 1   -1    4   20 o   44.729   2.1815   38.486   3.2794   50.972   2.8778 -12.48606 4.363019 
1 1 1   -1    4   21 o   56.836   2.2597   59.855   2.9716   53.816   3.4050 6.039013 4.519361 
1 1 1   -1    4   22 f   36.093   2.8533   23.865   4.9703   48.321   2.8039 -24.45658 5.706655 
1 1 1   -1    4   23 f   49.458   2.3340   47.655   3.3484   51.261   3.2525 -3.605782 4.668025 
1 1 1   -1    4   24 o   82.699   3.6599   51.876   6.0792  113.522   4.0770 -61.64687 7.319753 
1 1 1   -1    4   25 o   55.315   2.9326   64.765   4.1663   45.864   4.1283 18.90066 5.865216 
1 1 1   -1    4   26 o   28.037   3.2691   24.406   5.0490   31.667   4.1539 -7.260796 6.538161 
1 1 1   -1    4   27 o   31.716   3.5536   15.901   5.7118   47.531   4.2292 -31.63017 7.107134 
1 1 1   -1    4   28 f   12.676   3.7863   12.601   5.3648   12.751   5.3444 -0.1501665 7.572575 
1 1 1   -1    4   29 o   15.898   4.3612   15.284   5.9839   16.512   6.3461 -1.227716 8.722365 
1 1 1   -1    4   30 o   26.962   4.2275   27.717   5.6796   26.208   6.2633 1.508680 8.454960 
1 1 1   -1    4   31 o   38.572   3.5495   34.484   5.0408   42.659   4.9985 -8.175667 7.098902 
1 1 1   -1    4   32 o   15.167   4.3175   12.488   5.7177   17.846   6.4707 -5.358004 8.634902 
1 1 1   -1    4   33 o   22.068   4.9459   13.965   6.1665   30.171   7.7345 -16.20565 9.891786 
1 1 1   -1    4   34 o   31.879   5.7074   14.995   6.7228   48.763   9.2251 -33.76749 11.41489 
1 1 1   -1    5    1 o  171.452   7.0572  ?   ?   171.452   7.0572      ?      ? 
1 1 1   -1    5    2 o  122.476   4.5890  122.476   4.5890  ?   ?       ?      ? 
1 1 1   -1    5    3 o   58.433   1.4186   55.745   1.6891   61.121   2.2796 -5.375916 2.837202 
1 1 1   -1    5    4 o  113.017   2.7081  109.999   4.3615  116.034   3.2114 -6.034828 5.416204 
1 1 1   -1    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    5    6 o  172.682   5.2954  172.682   5.2954  ?   ?       ?      ? 
1 1 1   -1    5    7 o  122.959   3.4601  121.460   4.8488  124.458   4.9375 -2.998047 6.920211 
1 1 1   -1    5    8 o  218.876   8.3309  218.876   8.3309  ?   ?       ?      ? 
1 1 1   -1    5    9 o  113.162   4.3771   71.826   7.1999  154.498   4.9798 -82.67167 8.754230 
1 1 1   -1    5   10 o  342.987   10.916  340.505   16.399  345.468   14.412 -4.963562 21.83212 
1 1 1   -1    5   11 o  225.292   8.3766  313.893   9.3273  136.691   13.917 177.2020 16.75314 
1 1 1   -1    5   12 o  436.306   21.205  436.306   21.205  ?   ?       ?      ? 
1 1 1   -1    5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    5   14 o  302.160   13.056  ?   ?   302.160   13.056      ?      ? 
1 1 1   -1    5   15 o   87.261   2.9379   90.972   3.7584   83.550   4.5166 7.421432 5.875852 
1 1 1   -1    5   16 o   56.552   3.7158   25.581   6.4736   87.523   3.6499 -61.94180 7.431647 
1 1 1   -1    5   17 o  148.641   5.0877  155.577   6.8835  141.706   7.4937 13.87115 10.17533 
1 1 1   -1    5   18 o  187.559   7.6151  187.559   7.6151  ?   ?       ?      ? 
1 1 1   -1    5   19 o   72.624   3.4078   72.624   3.4078  ?   ?       ?      ? 
1 1 1   -1    5   20 o  119.132   3.7056  119.382   4.6833  118.883   5.7438 0.4990158 7.411128 
1 1 1   -1    5   21 o   41.722   3.3766   64.500   3.8459   18.945   5.5511 45.55556 6.753240 
1 1 1   -1    5   22 o   40.646   3.1534   14.784   5.6541   66.507   2.7942 -51.72311 6.306884 
1 1 1   -1    5   23 o   76.066   2.6660   74.460   3.4636   77.673   4.0539 -3.213173 5.332035 
1 1 1   -1    5   24 o   57.847   4.1442   18.011   7.1964   97.684   4.1119 -79.67374 8.288317 
1 1 1   -1    5   25 o   94.886   3.2734   88.648   4.5679  101.124   4.6899 -12.47605 6.546852 
1 1 1   -1    5   26 o   31.538   3.1415   11.627   5.0307   51.449   3.7642 -39.82273 6.283074 
1 1 1   -1    5   27 o   52.853   2.9614   51.340   4.0535   54.365   4.3184 -3.025284 5.922781 
1 1 1   -1    5   28 o   37.043   3.6691   21.563   6.2538   52.523   3.8391 -30.96070 7.338225 
1 1 1   -1    5   29 o   35.635   3.6319   34.957   5.5453   36.313   4.6918 -1.355522 7.263859 
1 1 1   -1    5   30 o   28.771   4.0219   27.414   5.8971   30.129   5.4707 -2.714968 8.043876 
1 1 1   -1    5   31 o   33.367   3.7751   19.530   6.7911   47.203   3.2996 -27.67333 7.550253 
1 1 1   -1    5   32 o   28.010   3.8352   13.446   5.8817   42.574   4.9235 -29.12780 7.670438 
1 1 1   -1    5   33 o   29.656   5.7966   27.470   9.5826   31.843   6.5250 -4.373463 11.59316 
1 1 1   -1    5   34 o   25.138   5.2484   27.146   7.8254   23.129   6.9961 4.016804 10.49677 
1 1 1   -1    6    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6    2 o   59.191   1.9258   61.358   2.4745   57.023   2.9517 4.335415 3.851696 
1 1 1   -1    6    3 o  187.764   4.4553  189.204   5.1852  186.324   7.2465 2.880356 8.910501 
1 1 1   -1    6    4 o  164.028   4.3064  160.995   4.4809  167.061   7.3553 -6.066162 8.612720 
1 1 1   -1    6    5 f  286.325   5.7441  289.182   8.0487  283.469   8.1974 5.712494 11.48820 
1 1 1   -1    6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6    7 o  154.524   4.0854  144.484   6.0268  164.564   5.5170 -20.08018 8.170719 
1 1 1   -1    6    8 o  105.320   3.2757  100.740   4.5483  109.901   4.7152 -9.161430 6.551401 
1 1 1   -1    6    9 o  305.742   9.7237  308.162   13.163  303.322   14.316 4.840393 19.44733 
1 1 1   -1    6   10 o   76.572   2.4721   78.657   3.1260   74.486   3.8305 4.171440 4.944173 
1 1 1   -1    6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    6   12 o  216.877   8.3651  216.877   8.3651  ?   ?       ?      ? 
1 1 1   -1    6   13 o   79.614   5.4499   28.469   9.5535  130.759   5.2476 -102.2902 10.89982 
1 1 1   -1    6   14 o  144.710   4.6282  149.440   6.2259  139.979   6.8498 9.460754 9.256419 
1 1 1   -1    6   15 o  169.613   6.9567  169.613   6.9567  ?   ?       ?      ? 
1 1 1   -1    6   16 o   77.891   5.3891   26.660   9.3253  129.122   5.4044 -102.4622 10.77814 
1 1 1   -1    6   17 o  103.066   3.1980  101.432   4.4881  104.701   4.5568 -3.269035 6.395905 
1 1 1   -1    6   18 o   96.342   6.2981   34.232   11.508  158.452   5.1212 -124.2199 12.59617 
1 1 1   -1    6   19 o   35.442   2.9198   12.722   5.0876   58.161   2.8666 -45.43920 5.839628 
1 1 1   -1    6   20 o  122.095   3.9862  127.090   5.6987  117.101   5.5752 9.988380 7.972331 
1 1 1   -1    6   21 f   55.660   2.4774   55.010   4.0870   56.309   2.8011 -1.299469 4.954818 
1 1 1   -1    6   22 o   37.308   3.0347   13.772   5.4273   60.845   2.7170 -47.07289 6.069433 
1 1 1   -1    6   23 o   47.989   3.5492   19.807   6.4103   76.171   3.0486 -56.36412 7.098323 
1 1 1   -1    6   24 o   52.207   2.3682   50.268   3.3858   54.146   3.3122 -3.878208 4.736476 
1 1 1   -1    6   25 o   18.998   3.8280   14.078   5.6708   23.918   5.1436 -9.840671 7.655984 
1 1 1   -1    6   26 o   35.221   3.1516   24.801   4.9674   45.641   3.8802 -20.84025 6.303252 
1 1 1   -1    6   27 o   50.054   2.8136   52.478   3.5530   47.630   4.3636 4.848228 5.627162 
1 1 1   -1    6   28 o   45.619   3.2375   31.087   4.9408   60.151   4.1851 -29.06329 6.475071 
1 1 1   -1    6   29 o   30.902   3.7360   14.987   6.0356   46.818   4.4047 -31.83099 7.471940 
1 1 1   -1    6   30 o   24.282   4.4823   22.825   6.4957   25.738   6.1782 -2.912777 8.964577 
1 1 1   -1    6   31 o   32.625   3.9673   17.511   6.5545   47.739   4.4716 -30.22795 7.934538 
1 1 1   -1    6   32 o   41.073   4.0295   16.185   6.7330   65.961   4.4290 -49.77593 8.059073 
1 1 1   -1    6   33 o   28.290   5.6539   28.822   6.4332   27.757   9.2993 1.064928 11.30770 
1 1 1   -1    6   34 o   25.950   4.7317   28.508   6.4896   23.392   6.8877 5.115389 9.463363 
1 1 1   -1    7    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7    2 o   65.549   1.8398   65.776   2.5042   65.323   2.6961 0.4525223 3.679679 
1 1 1   -1    7    3 o   48.504   1.5782   49.363   1.7406   47.646   2.6330 1.717190 3.156342 
1 1 1   -1    7    4 o  380.216   14.336  380.216   14.336  ?   ?       ?      ? 
1 1 1   -1    7    5 f  283.826   5.6857  290.529   7.1872  277.124   8.8120 13.40530 11.37135 
1 1 1   -1    7    6 o  382.581   14.139  ?   ?   382.581   14.139      ?      ? 
1 1 1   -1    7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    7    8 o  111.694   2.9130  113.945   3.0966  109.444   4.9348 4.501305 5.825938 
1 1 1   -1    7    9 o  127.197   3.8120  126.301   5.0270  128.094   5.7319 -1.793297 7.624034 
1 1 1   -1    7   10 o   59.133   1.9071   59.613   2.7010   58.653   2.6932 0.9607315 3.814291 
1 1 1   -1    7   11 f  148.557   6.0301  148.557   6.0301  ?   ?       ?      ? 
1 1 1   -1    7   12 o  158.682   6.7759  158.682   6.7759  ?   ?       ?      ? 
1 1 1   -1    7   13 o   68.282   2.3286   76.085   2.9621   60.479   3.5938 15.60607 4.657189 
1 1 1   -1    7   14 o  165.118   6.2072  229.729   6.8827  100.508   10.332 129.2205 12.41447 
1 1 1   -1    7   15 o   33.242   1.9901   35.472   2.7184   31.012   2.9073 4.459757 3.980233 
1 1 1   -1    7   16 o   63.144   2.1665   64.369   2.8619   61.920   3.2534 2.448627 4.333026 
1 1 1   -1    7   17 o   82.028   2.8040   83.730   3.9622   80.326   3.9688 3.403687 5.608031 
1 1 1   -1    7   18 o  171.008   5.3626  177.846   7.5537  164.169   7.6140 13.67735 10.72522 
1 1 1   -1    7   19 o   54.878   4.0202   18.084   6.9288   91.672   4.0791 -73.58800 8.040357 
1 1 1   -1    7   20 o   46.458   2.0380   48.570   2.7246   44.346   3.0315 4.223122 4.075938 
1 1 1   -1    7   21 f  127.151   3.7230  127.725   5.0670  126.576   5.4561 1.148209 7.446014 
1 1 1   -1    7   22 o   97.131   2.8987   99.917   3.9380   94.345   4.2545 5.572540 5.797305 
1 1 1   -1    7   23 o   54.401   2.6327   57.288   3.9654   51.514   3.4639 5.774075 5.265306 
1 1 1   -1    7   24 o   37.482   3.1568   13.251   5.5961   61.713   2.9230 -48.46198 6.313512 
1 1 1   -1    7   25 o   18.147   3.4209   11.189   4.9630   25.105   4.7096 -13.91633 6.841859 
1 1 1   -1    7   26 o   56.652   2.7189   55.439   3.7224   57.865   3.9640 -2.426575 5.437746 
1 1 1   -1    7   27 o   43.177   3.7106   16.720   6.3372   69.633   3.8621 -52.91344 7.421280 
1 1 1   -1    7   28 f   46.572   2.8881   41.198   3.8825   51.946   4.2767 -10.74804 5.776121 
1 1 1   -1    7   29 o   20.961   3.4416   11.702   5.0904   30.220   4.6332 -18.51775 6.883176 
1 1 1   -1    7   30 f   30.363   3.4277   28.181   5.1470   32.545   4.5281 -4.363499 6.855316 
1 1 1   -1    7   31 o   15.334   4.2701   14.670   6.0307   15.998   6.0470 -1.327781 8.540265 
1 1 1   -1    7   32 o   14.924   4.1433   12.234   5.5934   17.613   6.1142 -5.379023 8.286691 
1 1 1   -1    7   33 o   17.132   4.4790   15.388   6.4094   18.876   6.2581 -3.488207 8.957908 
1 1 1   -1    7   34 o   12.465   4.0015   12.347   5.6701   12.582   5.6477 -0.2353621 8.002927 
1 1 1   -1    8    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    8    2 o  131.107   5.2412  ?   ?   131.107   5.2412      ?      ? 
1 1 1   -1    8    3 o  138.063   3.3684  139.322   3.7387  136.804   5.6042 2.518509 6.736807 
1 1 1   -1    8    4 o   86.506   2.3356   86.483   2.4590   86.528   3.9716 -0.4504395E-01 4.671196 
1 1 1   -1    8    5 o  324.616   7.2076  325.130   8.6759  324.103   11.512 1.026581 14.41516 
1 1 1   -1    8    6 o  342.980   7.6399  345.671   9.4526  340.290   12.005 5.380859 15.27971 
1 1 1   -1    8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    8    8 o  187.665   7.4379  126.920   11.020  248.409   9.9926 -121.4893 14.87574 
1 1 1   -1    8    9 o  131.183   2.9825  128.139   3.5988  134.227   4.7571 -6.088303 5.964980 
1 1 1   -1    8   10 o  196.365   7.4356  196.365   7.4356  ?   ?       ?      ? 
1 1 1   -1    8   11 o  206.077   8.2158  206.077   8.2158  ?   ?       ?      ? 
1 1 1   -1    8   12 o  151.362   4.4941  178.576   5.7034  124.147   6.9468 54.42876 8.988126 
1 1 1   -1    8   13 o   62.265   4.1093   62.265   4.1093  ?   ?       ?      ? 
1 1 1   -1    8   14 o  142.146   4.5586  135.824   6.0019  148.468   6.8628 -12.64418 9.117105 
1 1 1   -1    8   15 f  104.676   3.6541  108.760   4.1420  100.592   6.0212 8.168587 7.308250 
1 1 1   -1    8   16 o  155.492   4.9859  162.171   6.2187  148.813   7.7951 13.35828 9.971728 
1 1 1   -1    8   17 o   72.931   5.1851   22.281   8.7778  123.580   5.5220 -101.2989 10.37026 
1 1 1   -1    8   18 o   64.320   2.2289   64.561   3.3557   64.080   2.9345 0.4810562 4.457846 
1 1 1   -1    8   19 o  116.284   3.9663  116.811   6.0159  115.758   5.1707 1.053154 7.932654 
1 1 1   -1    8   20 o   41.646   2.1694   42.435   2.8929   40.857   3.2336 1.578087 4.338756 
1 1 1   -1    8   21 o   58.213   2.2382   54.351   3.2688   62.074   3.0581 -7.723728 4.476305 
1 1 1   -1    8   22 o  108.053   5.6231   57.540   9.4493  158.567   6.0981 -101.0272 11.24611 
1 1 1   -1    8   23 o   51.278   3.7677   25.498   6.4902   77.057   3.8288 -51.55857 7.535422 
1 1 1   -1    8   24 o   51.499   3.7559   51.499   3.7559  ?   ?       ?      ? 
1 1 1   -1    8   25 o  105.660   3.8516  106.419   5.1145  104.902   5.7603 1.516258 7.703211 
1 1 1   -1    8   26 o   51.268   2.7288   51.231   3.5423   51.305   4.1518 -0.7365036E-01 5.457598 
1 1 1   -1    8   27 o   20.704   3.4984   12.840   5.4035   28.569   4.4449 -15.72857 6.996815 
1 1 1   -1    8   28 o   21.192   3.7245   15.400   5.4836   26.985   5.0416 -11.58527 7.449019 
1 1 1   -1    8   29 o   27.831   4.3307   23.960   7.3541   31.703   4.5756 -7.742952 8.661412 
1 1 1   -1    8   30 o   39.725   3.9374   21.919   6.7654   57.531   4.0300 -35.61250 7.874744 
1 1 1   -1    8   31 o   16.334   4.6282   19.031   7.3325   13.638   5.6494 5.392870 9.256424 
1 1 1   -1    8   32 o   22.935   4.1198   19.498   6.4225   26.372   5.1616 -6.874119 8.239640 
1 1 1   -1    8   33 o   18.662   4.2163   11.793   5.4709   25.530   6.4171 -13.73629 8.432648 
1 1 1   -1    8   34 o   31.290   4.5716   36.234   5.7754   26.346   7.0881 9.888414 9.143119 
1 1 1   -1    9    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    9    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1    9    3 o  152.688   3.5003  151.652   4.2144  153.724   5.5900 -2.072296 7.000603 
1 1 1   -1    9    4 o  230.901   7.1540  230.901   7.1540  ?   ?       ?      ? 
1 1 1   -1    9    5 o  369.060   10.071  369.394   13.705  368.725   14.760 0.6686096 20.14184 
1 1 1   -1    9    6 f  186.978   3.5318  190.306   4.9920  183.651   4.9974 6.655075 7.063611 
1 1 1   -1    9    7 o  207.577   4.5860  201.233   5.4235  213.920   7.3967 -12.68730 9.172009 
1 1 1   -1    9    8 o  165.246   4.8022  165.246   4.8022  ?   ?       ?      ? 
1 1 1   -1    9    9 o  329.490   8.6552  329.490   8.6552  ?   ?       ?      ? 
1 1 1   -1    9   10 o   86.772   2.1039   86.826   2.4608   86.717   3.4133 0.1085968 4.207876 
1 1 1   -1    9   11 o   57.205   1.8202   59.842   1.9294   54.569   3.0872 5.272961 3.640487 
1 1 1   -1    9   12 o  123.078   3.7529  119.317   5.1347  126.840   5.4746 -7.523232 7.505724 
1 1 1   -1    9   13 o   79.543   2.3755   80.515   3.2459   78.571   3.4694 1.944138 4.751088 
1 1 1   -1    9   14 o  113.686   3.3249  113.877   4.6576  113.495   4.7463 0.3818588 6.649867 
1 1 1   -1    9   15 o  267.675   10.662  267.675   10.662  ?   ?       ?      ? 
1 1 1   -1    9   16 o  141.762   4.5295  142.898   5.7395  140.626   7.0089 2.271927 9.059041 
1 1 1   -1    9   17 o   99.781   3.1288   99.922   4.0154   99.639   4.7995 0.2829437 6.257667 
1 1 1   -1    9   18 o   38.022   2.7952   10.417   4.7151   65.628   3.0033 -55.21143 5.590322 
1 1 1   -1    9   19 o   55.276   2.2033   55.052   2.8277   55.499   3.3797 -0.4472313 4.406675 
1 1 1   -1    9   20 o   50.752   3.7835   17.681   6.6016   83.823   3.6986 -66.14194 7.567050 
1 1 1   -1    9   21 o   99.687   3.0171  100.787   3.9626   98.588   4.5508 2.198959 6.034197 
1 1 1   -1    9   22 o   98.638   3.2898  101.001   4.2149   96.276   5.0524 4.725319 6.579653 
1 1 1   -1    9   23 o   56.620   2.3352   55.635   3.4114   57.605   3.1900 -1.969555 4.670486 
1 1 1   -1    9   24 f   39.360   2.5623   37.762   3.7369   40.957   3.5068 -3.194702 5.124647 
1 1 1   -1    9   25 o   45.159   2.6566   45.550   3.7787   44.767   3.7352 0.7830048 5.313229 
1 1 1   -1    9   26 o   15.188   4.2846   18.492   6.8530   11.884   5.1448 6.607518 8.569297 
1 1 1   -1    9   27 o   27.520   3.5436   17.079   6.1811   37.961   3.4672 -20.88182 7.087141 
1 1 1   -1    9   28 o   13.955   3.9938   15.221   5.9710   12.689   5.3057 2.531997 7.987690 
1 1 1   -1    9   29 o   15.667   4.0466   12.434   5.2898   18.900   6.1251 -6.466384 8.093102 
1 1 1   -1    9   30 o   16.230   4.0386   11.244   5.0641   21.216   6.2926 -9.971743 8.077230 
1 1 1   -1    9   31 o   49.614   3.1061   48.744   4.3441   50.484   4.4407 -1.739330 6.212127 
1 1 1   -1    9   32 o   11.536   3.7192   12.050   5.4204   11.022   5.0941 1.027960 7.438416 
1 1 1   -1    9   33 o   36.744   3.3921   39.685   4.4670   33.804   5.1062 5.880215 6.784293 
1 1 1   -1    9   34 o   16.010   4.3896   13.590   5.9275   18.430   6.4762 -4.839428 8.779269 
1 1 1   -1   10    1 o  479.693   17.554  479.693   17.554  ?   ?       ?      ? 
1 1 1   -1   10    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   10    3 o  340.419   9.5100  345.474   9.9698  335.365   16.198 10.10898 19.02007 
1 1 1   -1   10    4 o  119.885   3.0467  124.216   3.4145  115.555   5.0469 8.660881 6.093433 
1 1 1   -1   10    5 o  116.482   2.9285  116.209   3.2442  116.754   4.8763 -0.5455399 5.856929 
1 1 1   -1   10    6 f   56.042   1.6463   56.635   1.9647   55.449   2.6421 1.186378 3.292569 
1 1 1   -1   10    7 o   59.794   1.2502   58.858   1.7416   60.730   1.7942 -1.871559 2.500415 
1 1 1   -1   10    8 o  155.522   3.8624  156.154   4.2618  154.890   6.4429 1.263962 7.724843 
1 1 1   -1   10    9 o  129.891   3.3923  129.382   3.7008  130.400   5.6865 -1.018585 6.784668 
1 1 1   -1   10   10 o  191.171   4.8236  191.980   6.0046  190.361   7.5506 1.619492 9.647139 
1 1 1   -1   10   11 o  233.188   5.2852  226.463   6.4212  239.914   8.3965 -13.45091 10.57034 
1 1 1   -1   10   12 o  203.129   5.1998  207.182   5.9610  199.076   8.5216 8.106491 10.39962 
1 1 1   -1   10   13 o   90.144   6.0902   34.405   11.004  145.883   5.2217 -111.4770 12.18049 
1 1 1   -1   10   14 o  257.369   6.9034  255.242   9.9320  259.495   9.5908 -4.252380 13.80676 
1 1 1   -1   10   15 o  193.688   5.2926  192.407   7.4164  194.969   7.5527 -2.562454 10.58522 
1 1 1   -1   10   16 o  203.587   5.6383  205.036   7.6203  202.139   8.3122 2.896973 11.27656 
1 1 1   -1   10   17 o   38.197   3.4346   13.354   5.2866   63.040   4.3862 -49.68608 6.869272 
1 1 1   -1   10   18 o   67.010   2.3294   60.079   3.3840   73.940   3.2021 -13.86108 4.658849 
1 1 1   -1   10   19 o   69.844   2.4542   75.780   3.0023   63.908   3.8832 11.87152 4.908452 
1 1 1   -1   10   20 o   32.264   2.4958   31.885   3.6203   32.643   3.4366 -0.7588596 4.991672 
1 1 1   -1   10   21 o   63.453   4.4832   19.332   7.8265  107.574   4.3754 -88.24146 8.966493 
1 1 1   -1   10   22 o  111.615   3.6440  117.336   4.3142  105.893   5.8738 11.44295 7.287910 
1 1 1   -1   10   23 o   50.203   2.4271   52.997   3.4244   47.409   3.4405 5.587860 4.854218 
1 1 1   -1   10   24 o  121.816   4.4757  119.629   5.8450  124.002   6.7795 -4.372818 8.951309 
1 1 1   -1   10   25 o   27.028   3.4634   23.867   5.5909   30.189   4.0893 -6.321474 6.926777 
1 1 1   -1   10   26 o   65.057   3.0703   64.489   4.1556   65.626   4.5209 -1.136795 6.140613 
1 1 1   -1   10   27 o   33.034   3.7442   17.833   6.3031   48.235   4.0430 -30.40191 7.488354 
1 1 1   -1   10   28 o   47.406   4.2195   17.026   6.9477   77.785   4.7902 -60.75866 8.438960 
1 1 1   -1   10   29 o   47.572   3.0364   46.302   4.5175   48.842   4.0586 -2.540211 6.072862 
1 1 1   -1   10   30 o   43.177   3.4580   40.384   5.3603   45.970   4.3702 -5.586338 6.916004 
1 1 1   -1   10   31 o   13.278   3.8992   10.307   4.8537   16.249   6.1037 -5.942387 7.798314 
1 1 1   -1   10   32 o   12.984   3.9798   13.230   5.6788   12.738   5.5773 0.4919920 7.959609 
1 1 1   -1   10   33 o   15.585   3.9414   10.054   4.8179   21.117   6.2391 -11.06296 7.882799 
1 1 1   -1   10   34 o   28.713   4.5437   28.968   6.1264   28.459   6.7119 0.5088196 9.087462 
1 1 1   -1   11    1 o  290.389   8.8900  301.822   14.023  278.957   10.931 22.86523 17.77991 
1 1 1   -1   11    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   11    3 o  167.643   6.4402  ?   ?   167.643   6.4402      ?      ? 
1 1 1   -1   11    4 o  298.299   7.9423  290.069   9.4489  306.530   12.769 -16.46121 15.88458 
1 1 1   -1   11    5 o  138.505   3.9612  133.739   4.0268  143.271   6.8228 -9.531876 7.922467 
1 1 1   -1   11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   11    7 o  361.127   8.5971  354.687   12.234  367.567   12.082 -12.87961 17.19419 
1 1 1   -1   11    8 o  395.700   9.7001  389.742   14.108  401.659   13.316 -11.91684 19.40017 
1 1 1   -1   11    9 o  291.789   7.6853  278.487   7.7806  305.092   13.256 -26.60577 15.37065 
1 1 1   -1   11   10 f  288.444   9.4419  281.315   8.8709  295.573   16.670 -14.25711 18.88371 
1 1 1   -1   11   11 o  295.438   8.7500  295.438   8.7500  ?   ?       ?      ? 
1 1 1   -1   11   12 o  114.888   3.2807  114.016   5.3474  115.761   3.8023 -1.744919 6.561407 
1 1 1   -1   11   13 o  116.668   3.2104  125.080   3.5258  108.255   5.3662 16.82539 6.420846 
1 1 1   -1   11   14 o  169.523   4.7529  174.087   5.1857  164.958   7.9666 9.129318 9.505733 
1 1 1   -1   11   15 o  168.594   5.0024  165.320   6.9204  171.867   7.2252 -6.546570 10.00476 
1 1 1   -1   11   16 o  122.479   3.7262  133.712   4.2744  111.245   6.1048 22.46658 7.452422 
1 1 1   -1   11   17 o   40.933   3.0002   14.164   5.5490   67.702   2.2834 -53.53806 6.000451 
1 1 1   -1   11   18 o  128.141   3.6259  129.035   4.9745  127.247   5.2766 1.788055 7.251753 
1 1 1   -1   11   19 o  178.610   5.0804  177.484   6.9692  179.737   7.3942 -2.252716 10.16089 
1 1 1   -1   11   20 f   12.858   3.5350   13.282   5.1167   12.433   4.8790 0.8488207 7.070000 
1 1 1   -1   11   21 o   20.247   2.9865   10.254   4.6221   30.240   3.7833 -19.98632 5.973041 
1 1 1   -1   11   22 o   38.483   2.5497   45.819   3.2926   31.146   3.8939 14.67288 5.099409 
1 1 1   -1   11   23 o   49.590   2.4390   48.208   3.4609   50.971   3.4376 -2.762150 4.877960 
1 1 1   -1   11   24 o   33.017   2.8335   32.717   4.0029   33.316   4.0113 -0.5997162 5.666901 
1 1 1   -1   11   25 o   62.189   3.5155   62.189   3.5155  ?   ?       ?      ? 
1 1 1   -1   11   26 o   54.685   2.8135   60.652   3.6317   48.717   4.2981 11.93442 5.626944 
1 1 1   -1   11   27 o   71.773   3.0720   69.849   4.0507   73.698   4.6197 -3.849144 6.144063 
1 1 1   -1   11   28 o   65.951   3.3501   65.080   4.9400   66.821   4.5266 -1.741013 6.700266 
1 1 1   -1   11   29 o   25.301   3.9542   15.336   6.2232   35.266   4.8800 -19.93012 7.908383 
1 1 1   -1   11   30 f   41.149   4.1619   27.068   7.0853   55.230   4.3686 -28.16265 8.323798 
1 1 1   -1   11   31 o   18.953   4.5681   20.137   6.7768   17.768   6.1274 2.368647 9.136170 
1 1 1   -1   11   32 o   13.148   4.1803   14.010   6.2761   12.286   5.5235 1.724210 8.360537 
1 1 1   -1   11   33 o   17.545   4.3907   20.134   6.4425   14.956   5.9670 5.178138 8.781311 
1 1 1   -1   11   34 o   17.376   4.4710   13.728   5.9615   21.024   6.6648 -7.296888 8.941982 
1 1 1   -1   12    1 o   82.802   2.5158   81.470   3.4911   84.133   3.6234 -2.662903 5.031540 
1 1 1   -1   12    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   12    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   12    4 o  187.918   5.3817  182.501   5.3246  193.336   9.3542 -10.83594 10.76348 
1 1 1   -1   12    5 o   98.244   2.8066   94.640   3.2053  101.849   4.6080 -7.208817 5.613202 
1 1 1   -1   12    6 o  161.520   3.8276  161.575   4.7569  161.465   5.9977 0.1095123 7.655129 
1 1 1   -1   12    7 o  208.620   5.1739  208.618   5.7778  208.622   8.5846 -0.4714966E-02 10.34784 
1 1 1   -1   12    8 o  237.811   4.5724  237.487   6.5725  238.136   6.3585 -0.6494293 9.144831 
1 1 1   -1   12    9 o   70.424   1.8553   70.606   2.2498   70.243   2.9506 0.3637466 3.710504 
1 1 1   -1   12   10 o  199.600   4.6040  192.099   5.3627  207.101   7.4853 -15.00185 9.208066 
1 1 1   -1   12   11 o   44.987   1.7555   45.805   1.9409   44.168   2.9256 1.637596 3.510900 
1 1 1   -1   12   12 o  258.203   7.2020  259.455   7.3735  256.951   12.374 2.503479 14.40409 
1 1 1   -1   12   13 o  151.626   3.7933  162.174   4.2559  141.078   6.2805 21.09610 7.586679 
1 1 1   -1   12   14 f   91.785   2.4653   93.975   2.7525   89.595   4.0908 4.379913 4.930627 
1 1 1   -1   12   15 o   55.777   1.8795   58.966   2.0668   52.587   3.1398 6.379017 3.758943 
1 1 1   -1   12   16 o  146.594   4.1853  150.752   5.7003  142.436   6.1297 8.315720 8.370612 
1 1 1   -1   12   17 o  159.735   4.5647  159.396   6.0916  160.074   6.7999 -0.6776886 9.129432 
1 1 1   -1   12   18 o   65.651   4.3988   31.197   7.4000  100.104   4.7579 -68.90704 8.797601 
1 1 1   -1   12   19 o   83.250   2.6984   83.468   3.5742   83.033   4.0435 0.4349518 5.396791 
1 1 1   -1   12   20 o   14.247   3.1756   8.4397   4.0239   20.053   4.9140 -11.61363 6.351277 
1 1 1   -1   12   21 o  118.245   3.3773  135.325   4.1798  101.166   5.3060 34.15968 6.754595 
1 1 1   -1   12   22 o   97.994   3.1316   98.933   4.3181   97.054   4.5367 1.878532 6.263208 
1 1 1   -1   12   23 o   47.854   3.0017   38.585   4.6582   57.122   3.7873 -18.53666 6.003479 
1 1 1   -1   12   24 o   65.455   5.0660   26.343   8.6046  104.568   5.3498 -78.22540 10.13209 
1 1 1   -1   12   25 o   17.504   4.0003   14.461   5.7310   20.546   5.5826 -6.084786 8.000583 
1 1 1   -1   12   26 o   46.026   3.8725   18.072   6.7112   73.980   3.8658 -55.90819 7.744957 
1 1 1   -1   12   27 o   41.158   3.8668   19.866   6.7278   62.450   3.8139 -42.58479 7.733598 
1 1 1   -1   12   28 o   50.671   3.4731   38.202   5.1333   63.139   4.6795 -24.93752 6.946126 
1 1 1   -1   12   29 o   76.915   4.1559   74.713   5.9611   79.117   5.7923 -4.403343 8.311773 
1 1 1   -1   12   30 o   39.388   3.5612   40.405   5.4445   38.370   4.5920 2.034954 7.122448 
1 1 1   -1   12   31 o   37.214   3.7029   14.704   6.4497   59.723   3.6395 -45.01865 7.405726 
1 1 1   -1   12   32 o   24.375   4.5173   20.051   7.3136   28.699   5.3043 -8.647860 9.034634 
1 1 1   -1   12   33 o   13.286   4.2099   13.927   6.3190   12.645   5.5644 1.281547 8.419713 
1 1 1   -1   12   34 o   11.572   3.7006   12.978   5.5860   10.165   4.8552 2.812724 7.401149 
1 1 1   -1   13    1 o  215.620   6.8963  219.702   10.982  211.538   8.3443 8.164139 13.79255 
1 1 1   -1   13    2 o  120.353   6.0627  120.353   6.0627  ?   ?       ?      ? 
1 1 1   -1   13    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   13    4 o  117.906   2.7342  119.161   3.3873  116.650   4.2929 2.510948 5.468347 
1 1 1   -1   13    5 o  198.318   5.7216  200.734   5.5108  195.902   10.029 4.831482 11.44325 
1 1 1   -1   13    6 o  186.618   5.2492  185.907   5.1907  187.330   9.1254 -1.423309 10.49839 
1 1 1   -1   13    7 o  125.383   3.3603  115.479   3.9778  135.287   5.4170 -19.80846 6.720667 
1 1 1   -1   13    8 o   67.635   2.1510   68.333   2.3102   66.938   3.6290 1.394150 4.301914 
1 1 1   -1   13    9 o   79.330   1.8007   77.249   2.2523   81.411   2.8102 -4.161758 3.601407 
1 1 1   -1   13   10 o  181.354   4.8237  204.774   5.0963  157.934   8.1916 46.84067 9.647468 
1 1 1   -1   13   11 o  150.896   3.4861  149.667   3.9781  152.124   5.7260 -2.457596 6.972244 
1 1 1   -1   13   12 o  110.020   2.8278  110.977   3.6234  109.064   4.3423 1.913254 5.655509 
1 1 1   -1   13   13 o   98.266   2.8156  105.059   2.9622   91.472   4.7892 13.58696 5.631283 
1 1 1   -1   13   14 o   23.761   1.9363   23.353   2.6091   24.170   2.8618 -0.8169079 3.872661 
1 1 1   -1   13   15 o   82.908   2.1801   85.825   2.5270   79.991   3.5531 5.834618 4.360110 
1 1 1   -1   13   16 o   88.975   2.4343   93.166   2.7987   84.785   3.9837 8.380272 4.868547 
1 1 1   -1   13   17 o   35.822   1.8536   31.801   2.4032   39.843   2.8228 -8.042553 3.707216 
1 1 1   -1   13   18 o   51.086   2.3336   52.573   2.9455   49.599   3.6203 2.974468 4.667194 
1 1 1   -1   13   19 o   58.833   4.2018   18.535   7.5189   99.132   3.7531 -80.59692 8.403537 
1 1 1   -1   13   20 o  116.762   3.7479  125.506   4.5591  108.018   5.9499 17.48787 7.495784 
1 1 1   -1   13   21 o   86.285   3.0334   78.642   4.1818   93.927   4.3953 -15.28501 6.066744 
1 1 1   -1   13   22 o   26.982   3.1790   12.338   5.2155   41.626   3.6362 -29.28849 6.357938 
1 1 1   -1   13   23 o   90.659   3.5603   93.090   4.9045   88.227   5.1622 4.862976 7.120600 
1 1 1   -1   13   24 o   49.257   2.6061   49.911   3.6124   48.603   3.7572 1.307999 5.212118 
1 1 1   -1   13   25 o   96.192   3.5814   99.389   4.4064   92.994   5.6470 6.395157 7.162758 
1 1 1   -1   13   26 o   52.863   2.9969   54.696   3.8213   51.031   4.6176 3.665180 5.993773 
1 1 1   -1   13   27 o   67.085   2.9318   65.714   4.1314   68.455   4.1609 -2.741158 5.863577 
1 1 1   -1   13   28 o   40.473   3.1469   41.369   4.9296   39.577   3.9129 1.791527 6.293738 
1 1 1   -1   13   29 o   32.236   3.4926   12.947   5.7396   51.525   3.9813 -38.57773 6.985235 
1 1 1   -1   13   30 o   32.223   3.6037   15.479   6.3354   48.967   3.4365 -33.48823 7.207376 
1 1 1   -1   13   31 o   18.242   4.6260   19.155   7.0076   17.329   6.0410 1.826231 9.252058 
1 1 1   -1   13   32 o   19.398   5.5339   20.171   9.1126   18.625   6.2813 1.545996 11.06773 
1 1 1   -1   13   33 o   13.668   4.2108   13.769   6.2790   13.568   5.6121 0.2010632 8.421547 
1 1 1   -1   14    1 o   79.975   2.8463   81.444   3.9511   78.506   4.0981 2.938431 5.692620 
1 1 1   -1   14    2 o  279.475   9.6755  275.251   14.299  283.698   13.038 -8.446838 19.35092 
1 1 1   -1   14    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   14    4 o  188.956   7.0041  ?   ?   188.956   7.0041      ?      ? 
1 1 1   -1   14    5 o   65.188   1.7045   67.969   2.0930   62.407   2.6908 5.561596 3.408979 
1 1 1   -1   14    6 o  160.949   4.5992  163.270   4.7579  158.628   7.8723 4.641876 9.198422 
1 1 1   -1   14    7 o  133.020   3.7499  132.613   3.7276  133.426   6.5078 -0.8140259 7.499733 
1 1 1   -1   14    8 o  190.718   5.2524  188.309   4.9276  193.128   9.2773 -4.819199 10.50476 
1 1 1   -1   14    9 f   91.174   2.6334   91.774   2.7188   90.574   4.5108 1.200020 5.266770 
1 1 1   -1   14   10 o   24.523   1.7901   24.151   2.4479   24.894   2.6127 -0.7422600 3.580253 
1 1 1   -1   14   11 o  112.095   3.1300  123.037   3.2141  101.153   5.3718 21.88444 6.259971 
1 1 1   -1   14   12 o   69.640   2.2487   68.507   3.4267   70.772   2.9127 -2.264084 4.497322 
1 1 1   -1   14   13 o  154.440   3.5883  148.259   4.5005  160.622   5.5900 -12.36316 7.176541 
1 1 1   -1   14   14 o   43.140   1.5071   41.778   1.8637   44.502   2.3688 -2.724197 3.014108 
1 1 1   -1   14   15 o  168.798   4.6795  174.184   4.7497  163.412   8.0642 10.77266 9.359041 
1 1 1   -1   14   16 o   84.103   2.4965   84.866   3.6094   83.340   3.4500 1.526665 4.993016 
1 1 1   -1   14   17 o   67.294   2.0372   68.451   2.4344   66.136   3.2671 2.314888 4.074352 
1 1 1   -1   14   18 o   97.988   2.8022   95.806   3.3703  100.170   4.4778 -4.363937 5.604418 
1 1 1   -1   14   19 o   67.036   2.2892   68.084   2.4056   65.989   3.8955 2.094818 4.578445 
1 1 1   -1   14   20 o   11.575   5.0180   11.575   5.0180  ?   ?       ?      ? 
1 1 1   -1   14   21 o  109.177   3.6402  108.292   4.7108  110.062   5.5510 -1.769875 7.280470 
1 1 1   -1   14   22 o  114.385   3.8300  111.305   5.3167  117.466   5.5145 -6.160942 7.660101 
1 1 1   -1   14   23 o   28.595   3.4939   15.379   5.5931   41.812   4.1889 -26.43317 6.987816 
1 1 1   -1   14   24 o   14.148   3.7841   11.698   5.2250   16.597   5.4751 -4.898745 7.568162 
1 1 1   -1   14   25 o   18.176   3.3893   10.797   4.9775   25.556   4.6016 -14.75918 6.778607 
1 1 1   -1   14   26 o   36.627   3.4999   13.804   5.9566   59.451   3.6763 -45.64647 6.999746 
1 1 1   -1   14   27 o   25.457   3.5348   13.106   5.7231   37.808   4.1505 -24.70242 7.069671 
1 1 1   -1   14   28 o   36.384   3.5775   15.625   6.2680   57.144   3.4506 -41.51920 7.155045 
1 1 1   -1   14   29 o   30.428   3.5769   15.057   6.2589   45.799   3.4644 -30.74197 7.153793 
1 1 1   -1   14   30 o   44.901   2.9140   44.505   4.0622   45.298   4.1789 -0.7933998 5.827969 
1 1 1   -1   14   31 o   15.916   4.2957   19.715   6.8150   12.116   5.2314 7.599102 8.591339 
1 1 1   -1   14   32 f   16.704   4.2515   13.319   6.0668   20.090   5.9578 -6.770897 8.503067 
1 1 1   -1   14   33 o   15.285   4.3369   13.670   6.0970   16.899   6.1693 -3.229591 8.673747 
1 1 1   -1   15    1 o   84.617   2.8427   82.845   3.9273   86.389   4.1109 -3.543282 5.685387 
1 1 1   -1   15    2 o  130.448   3.9279  131.503   6.0977  129.394   4.9527 2.109695 7.855702 
1 1 1   -1   15    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   15    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   15    5 f   56.662   1.8802   57.100   1.9224   56.223   3.2318 0.8775635 3.760399 
1 1 1   -1   15    6 o   14.799   3.1962   12.694   3.6684   16.904   5.2351 -4.209942 6.392472 
1 1 1   -1   15    7 o   95.662   2.7980   96.977   2.8770   94.346   4.7999 2.630745 5.596063 
1 1 1   -1   15    8 o  149.213   3.4671  151.415   4.3046  147.010   5.4364 4.404938 6.934245 
1 1 1   -1   15    9 o   94.261   2.6830   93.953   2.7224   94.568   4.6241 -0.6157303 5.365960 
1 1 1   -1   15   10 o   25.927   2.0137   25.927   2.0137  ?   ?       ?      ? 
1 1 1   -1   15   11 o   60.694   1.7020   59.387   2.1790   62.001   2.6151 -2.613605 3.404004 
1 1 1   -1   15   12 o   77.494   1.9936   75.226   2.4056   79.762   3.1797 -4.535789 3.987150 
1 1 1   -1   15   13 f   59.893   1.6939   56.852   2.1610   62.933   2.6090 -6.080753 3.387771 
1 1 1   -1   15   14 o   49.635   1.8409   47.610   2.7764   51.660   2.4181 -4.049698 3.681802 
1 1 1   -1   15   15 o   79.840   2.6353   82.753   2.5981   76.927   4.5858 5.825813 5.270639 
1 1 1   -1   15   16 o  124.729   3.8424  125.788   3.8177  123.670   6.6695 2.118141 7.684892 
1 1 1   -1   15   17 o   61.901   1.9899   62.205   2.3189   61.597   3.2344 0.6078987 3.979790 
1 1 1   -1   15   18 o  162.729   4.3836  163.635   4.9609  161.822   7.2285 1.812683 8.767138 
1 1 1   -1   15   19 o   93.505   2.6523   91.892   3.0495   95.118   4.3405 -3.226540 5.304631 
1 1 1   -1   15   20 o   10.341   3.0698   11.442   4.3967   9.2400   4.2854 2.202358 6.139667 
1 1 1   -1   15   21 o   56.955   2.2144   56.560   2.3171   57.349   3.7743 -0.7890701 4.428851 
1 1 1   -1   15   22 o   75.481   3.9190   75.481   3.9190  ?   ?       ?      ? 
1 1 1   -1   15   23 o   19.852   3.8219   20.090   5.5617   19.614   5.2436 0.4761219 7.643817 
1 1 1   -1   15   24 o   20.961   3.9639   21.151   5.8782   20.772   5.3194 0.3793011 7.927756 
1 1 1   -1   15   25 o   50.489   4.1362   21.896   7.3964   79.082   3.7051 -57.18598 8.272452 
1 1 1   -1   15   26 o   22.801   3.8393   15.418   6.0897   30.183   4.6771 -14.76539 7.678512 
1 1 1   -1   15   27 o   38.360   3.7271   17.298   6.6603   59.422   3.3472 -42.12377 7.454111 
1 1 1   -1   15   28 o   44.987   4.2638   23.026   7.2164   66.949   4.5436 -43.92270 8.527675 
1 1 1   -1   15   29 o   26.294   3.8340   25.332   5.7509   27.256   5.0722 -1.924582 7.668100 
1 1 1   -1   15   30 o   19.570   4.3045   21.476   6.3928   17.664   5.7662 3.812277 8.609069 
1 1 1   -1   15   31 o   17.631   4.8304   17.514   7.7667   17.748   5.7454 -0.2339268 9.660771 
1 1 1   -1   15   32 o   23.186   3.6581   12.740   5.8168   33.631   4.4373 -20.89094 7.316103 
1 1 1   -1   15   33 o   15.248   4.4769   16.411   6.7374   14.084   5.8973 2.327240 8.953767 
1 1 1   -1   16    1 o  105.813   3.0314  104.189   4.4467  107.438   4.1213 -3.249596 6.062872 
1 1 1   -1   16    2 o   99.379   3.1713  100.241   4.0934   98.516   4.8449 1.725700 6.342628 
1 1 1   -1   16    3 o   26.415   2.1732   23.701   2.2150   29.128   3.7395 -5.426733 4.346315 
1 1 1   -1   16    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   16    5 o  303.065   8.3449  296.486   8.5213  309.643   14.350 -13.15787 16.68976 
1 1 1   -1   16    6 o  148.467   4.1961  149.155   4.1549  147.780   7.2915 1.375107 8.392219 
1 1 1   -1   16    7 o   59.399   1.9846   60.537   2.1452   58.261   3.3395 2.275612 3.969129 
1 1 1   -1   16    8 o   26.444   2.3206   27.208   2.2386   25.681   4.0655 1.527454 4.641102 
1 1 1   -1   16    9 o   93.308   2.2626   96.501   2.7322   90.115   3.6073 6.385818 4.525223 
1 1 1   -1   16   10 o   95.982   2.7561   95.982   2.7561  ?   ?       ?      ? 
1 1 1   -1   16   11 o   73.134   2.2710   73.134   2.2710  ?   ?       ?      ? 
1 1 1   -1   16   12 o   57.742   1.9992   57.866   2.1839   57.617   3.3492 0.2493744 3.998315 
1 1 1   -1   16   13 o   62.067   2.1217   61.148   3.1331   62.987   2.8619 -1.839432 4.243466 
1 1 1   -1   16   14 o   83.620   2.2043   83.033   2.6565   84.206   3.5184 -1.173355 4.408622 
1 1 1   -1   16   15 o  125.584   3.5955  126.424   3.8181  124.743   6.0937 1.681389 7.191064 
1 1 1   -1   16   16 o   54.232   2.0339   55.631   2.2106   52.832   3.4147 2.799049 4.067767 
1 1 1   -1   16   17 o   26.018   2.4511   23.758   3.2314   28.277   3.6866 -4.519262 4.902299 
1 1 1   -1   16   18 o   77.637   2.6625   77.011   2.6438   78.263   4.6224 -1.251938 5.325051 
1 1 1   -1   16   19 o   61.303   2.1662   57.493   2.4634   65.114   3.5639 -7.620888 4.332414 
1 1 1   -1   16   20 o   82.300   2.9344   91.026   3.5190   73.575   4.6968 17.45149 5.868893 
1 1 1   -1   16   21 o   60.280   2.2068   61.941   2.3194   58.619   3.7549 3.322285 4.413517 
1 1 1   -1   16   22 o   51.147   2.2457   51.225   2.4871   51.069   3.7399 0.1553841 4.491380 
1 1 1   -1   16   23 o   11.738   3.4008   10.858   4.3716   12.618   5.2106 -1.760148 6.801526 
1 1 1   -1   16   24 o  109.410   4.7588  105.152   6.1830  113.667   7.2357 -8.514542 9.517575 
1 1 1   -1   16   25 o   43.653   4.1506   20.597   6.9346   66.709   4.5631 -46.11226 8.301234 
1 1 1   -1   16   26 o   39.400   3.6766   16.192   6.5851   62.608   3.2721 -46.41650 7.353203 
1 1 1   -1   16   27 o   31.048   4.1945   19.858   6.5666   42.237   5.2207 -22.37861 8.389057 
1 1 1   -1   16   28 o   19.421   3.7702   12.851   5.8377   25.992   4.7727 -13.14047 7.540387 
1 1 1   -1   16   29 o   35.265   3.1656   37.387   4.6980   33.144   4.2440 4.243324 6.331123 
1 1 1   -1   16   30 o   55.897   2.8136   56.195   4.2608   55.600   3.6757 0.5949554 5.627199 
1 1 1   -1   16   31 o   35.645   4.9731   31.326   9.0911   39.964   4.0348 -8.638683 9.946210 
1 1 1   -1   16   32 o   16.278   4.1089   12.788   5.6705   19.768   5.9478 -6.980582 8.217762 
1 1 1   -1   17    1 o   83.378   2.8565   82.701   4.1244   84.054   3.9533 -1.353027 5.713050 
1 1 1   -1   17    2 o   78.186   2.3020   77.483   2.4580   78.890   3.8930 -1.407288 4.604005 
1 1 1   -1   17    3 o   61.365   1.7284   61.729   2.0173   61.001   2.8072 0.7282486 3.456872 
1 1 1   -1   17    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   17    5 o  153.878   7.1965  ?   ?   153.878   7.1965      ?      ? 
1 1 1   -1   17    6 o   69.631   1.8736   70.158   2.3340   69.103   2.9316 1.055412 3.747296 
1 1 1   -1   17    7 o   64.478   1.8394   58.821   2.2030   70.135   2.9463 -11.31408 3.678876 
1 1 1   -1   17    8 o   48.253   1.7044   47.687   2.0394   48.819   2.7314 -1.131702 3.408776 
1 1 1   -1   17    9 o   68.103   1.9557   67.155   2.1436   69.050   3.2716 -1.895370 3.911321 
1 1 1   -1   17   10 o   78.408   2.0973   79.525   2.4558   77.291   3.4005 2.234642 4.194586 
1 1 1   -1   17   11 o  187.669   5.8426  187.669   5.8426  ?   ?       ?      ? 
1 1 1   -1   17   12 o  183.747   5.2577  183.747   5.2577  ?   ?       ?      ? 
1 1 1   -1   17   13 o   78.894   2.1668   76.729   2.6150   81.060   3.4558 -4.330879 4.333690 
1 1 1   -1   17   14 o  102.586   2.7104  100.399   3.2199  104.773   4.3608 -4.373993 5.420716 
1 1 1   -1   17   15 o   62.838   1.9713   61.844   2.3282   63.832   3.1819 -1.987988 3.942655 
1 1 1   -1   17   16 o   38.640   2.2172   41.676   2.3419   35.604   3.7656 6.072296 4.434416 
1 1 1   -1   17   17 o  133.391   3.9387  134.143   4.2365  132.639   6.6411 1.503525 7.877361 
1 1 1   -1   17   18 o  155.739   3.7870  144.878   4.7612  166.601   5.8903 -21.72348 7.573986 
1 1 1   -1   17   19 f   72.473   2.4602   70.706   2.6518   74.240   4.1448 -3.533699 4.920461 
1 1 1   -1   17   20 o   24.610   3.0467   27.372   3.1013   21.848   5.2451 5.524529 6.093333 
1 1 1   -1   17   21 o   85.488   2.6414   90.483   2.7330   80.494   4.5209 9.988640 5.282812 
1 1 1   -1   17   22 o   44.316   2.2140   43.142   2.4960   45.490   3.6576 -2.348431 4.428071 
1 1 1   -1   17   23 f   34.115   2.2090   27.532   3.1032   40.698   3.1446 -13.16630 4.417969 
1 1 1   -1   17   24 o   35.227   2.4552   28.538   3.3735   41.916   3.5682 -13.37865 4.910440 
1 1 1   -1   17   25 o   26.461   3.0932   20.307   4.5919   32.616   4.1457 -12.30832 6.186486 
1 1 1   -1   17   26 o   58.617   3.3463   57.662   4.7350   59.571   4.7297 -1.908939 6.692570 
1 1 1   -1   17   27 o   25.384   3.5981   14.254   6.0606   36.515   3.8800 -22.26176 7.196217 
1 1 1   -1   17   28 o   24.580   3.7213   15.015   6.1837   34.145   4.1418 -19.12930 7.442589 
1 1 1   -1   17   29 o   24.437   3.9274   18.225   6.6061   30.649   4.2495 -12.42403 7.854890 
1 1 1   -1   17   30 f   37.620   3.1461   39.654   4.4602   35.586   4.4383 4.067181 6.292165 
1 1 1   -1   17   31 o   30.034   3.9021   28.708   6.4553   31.359   4.3856 -2.650919 7.804121 
1 1 1   -1   17   32 o   15.246   4.2255   12.138   5.5014   18.353   6.4152 -6.214497 8.451082 
1 1 1   -1   18    1 o   99.116   3.2342   97.506   4.3272  100.725   4.8079 -3.218925 6.468404 
1 1 1   -1   18    2 o   36.271   2.0554   34.890   2.2988   37.652   3.4078 -2.761417 4.110709 
1 1 1   -1   18    3 o   36.254   2.1044   36.661   2.2259   35.847   3.5720 0.8137207 4.208802 
1 1 1   -1   18    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   18    6 o  125.113   3.0909  128.365   3.4096  121.860   5.1564 6.505371 6.181767 
1 1 1   -1   18    7 o  111.647   3.1432  111.469   3.3714  111.825   5.3059 -0.3561020 6.286405 
1 1 1   -1   18    8 o  109.873   2.9833  107.860   3.3504  111.886   4.9370 -4.026680 5.966543 
1 1 1   -1   18    9 f   66.054   2.2452   66.955   2.4265   65.153   3.7784 1.801254 4.490499 
1 1 1   -1   18   10 o  112.228   3.1085  112.645   3.3434  111.810   5.2414 0.8347092 6.216949 
1 1 1   -1   18   11 o   61.356   2.2002   61.356   2.2002  ?   ?       ?      ? 
1 1 1   -1   18   12 o   87.132   2.6105   87.132   2.6105  ?   ?       ?      ? 
1 1 1   -1   18   13 o   71.619   2.4012   71.619   2.4012  ?   ?       ?      ? 
1 1 1   -1   18   14 o   77.921   2.1763   75.877   2.5011   79.964   3.5623 -4.087135 4.352608 
1 1 1   -1   18   15 o   44.200   1.9992   45.363   2.1810   43.036   3.3513 2.326523 3.998466 
1 1 1   -1   18   16 o   90.116   2.8426   79.460   3.3072  100.773   4.6242 -21.31300 5.685191 
1 1 1   -1   18   17 o   65.591   2.3430   65.282   2.4734   65.899   3.9800 -0.6163864 4.685956 
1 1 1   -1   18   18 o  103.606   3.0893  101.676   3.1600  105.536   5.3095 -3.859795 6.178670 
1 1 1   -1   18   19 o   23.718   3.1807   28.116   3.0732   19.320   5.5698 8.795748 6.361371 
1 1 1   -1   18   20 o   63.657   2.5538   64.710   3.6144   62.605   3.6087 2.104866 5.107568 
1 1 1   -1   18   21 o   34.797   2.3658   26.520   3.3036   43.073   3.3873 -16.55256 4.731539 
1 1 1   -1   18   22 o   24.198   3.0366   19.982   4.2891   28.414   4.2996 -8.431961 6.073154 
1 1 1   -1   18   23 o   36.580   2.2030   35.407   2.5545   37.752   3.5898 -2.344875 4.405913 
1 1 1   -1   18   24 o   16.130   3.2971   21.185   4.2733   11.074   5.0222 10.11167 6.594275 
1 1 1   -1   18   25 o   72.582   2.3530   72.346   3.1715   72.819   3.4767 -0.4723206 4.705938 
1 1 1   -1   18   26 o   42.915   2.3893   41.679   3.0757   44.150   3.6572 -2.471237 4.778629 
1 1 1   -1   18   27 o   34.151   2.5706   36.921   3.1984   31.382   4.0253 5.538445 5.141299 
1 1 1   -1   18   28 o   27.796   3.4485   18.045   5.8384   37.548   3.6716 -19.50272 6.896954 
1 1 1   -1   18   29 o   23.855   4.6887   21.258   5.7672   26.452   7.3942 -5.193987 9.377379 
1 1 1   -1   18   30 o   19.181   4.0162   16.378   5.7442   21.984   5.6147 -5.606377 8.032479 
1 1 1   -1   18   31 o   15.864   4.1089   20.043   6.4283   11.686   5.1196 8.357344 8.217867 
1 1 1   -1   19    1 o   86.863   2.7941   86.574   4.0674   87.152   3.8321 -0.5786514 5.588262 
1 1 1   -1   19    2 f  127.883   3.1486  129.348   3.9404  126.419   4.9121 2.930084 6.297288 
1 1 1   -1   19    3 o   80.552   2.3884   81.393   2.7947   79.711   3.8740 1.681976 4.776796 
1 1 1   -1   19    4 f   58.948   1.8597   60.226   2.2577   57.669   2.9557 2.557449 3.719308 
1 1 1   -1   19    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   19    6 o   85.710   2.2483   86.696   2.5099   84.724   3.7308 1.971436 4.496538 
1 1 1   -1   19    7 o   83.373   2.4336   83.928   2.5956   82.818   4.1173 1.110550 4.867168 
1 1 1   -1   19    8 o   54.736   1.9093   49.972   2.3070   59.500   3.0430 -9.528053 3.818633 
1 1 1   -1   19    9 o   63.307   1.9798   63.223   2.2887   63.391   3.2312 -0.1680489 3.959689 
1 1 1   -1   19   10 o   61.201   1.9151   62.026   2.2804   60.376   3.0775 1.649799 3.830293 
1 1 1   -1   19   11 o   98.687   2.9052   98.687   2.9052  ?   ?       ?      ? 
1 1 1   -1   19   12 o   98.391   2.7878   98.391   2.7878  ?   ?       ?      ? 
1 1 1   -1   19   13 o   33.372   2.5808   33.372   2.5808  ?   ?       ?      ? 
1 1 1   -1   19   14 o   45.626   2.1466   45.626   2.1466  ?   ?       ?      ? 
1 1 1   -1   19   15 o   69.634   2.2855   70.875   2.3774   68.392   3.9041 2.483368 4.571023 
1 1 1   -1   19   16 o  137.116   4.1733  137.648   4.1726  136.583   7.2288 1.064453 8.346624 
1 1 1   -1   19   17 o  114.952   4.1554  117.392   5.0469  112.512   6.6030 4.879593 8.310863 
1 1 1   -1   19   18 o   21.203   3.3353   21.716   4.0222   20.689   5.3215 1.026827 6.670629 
1 1 1   -1   19   19 o   46.305   2.1744   48.124   2.2885   44.487   3.6979 3.636513 4.348743 
1 1 1   -1   19   20 o   51.423   2.0993   49.669   2.5176   53.178   3.3600 -3.509052 4.198570 
1 1 1   -1   19   21 o   43.155   2.3248   43.868   2.6061   42.442   3.8505 1.425468 4.649505 
1 1 1   -1   19   22 o   13.398   3.5797   11.382   4.5471   15.415   5.5301 -4.033466 7.159495 
1 1 1   -1   19   23 o   40.547   2.5538   40.952   3.2447   40.143   3.9445 0.8087044 5.107543 
1 1 1   -1   19   24 o   48.629   2.3413   48.156   3.0123   49.103   3.5850 -0.9467468 4.682561 
1 1 1   -1   19   25 o   10.140   3.2677   10.812   4.8371   9.4686   4.3947 1.343407 6.535351 
1 1 1   -1   19   26 o   46.023   2.3980   45.060   3.2304   46.986   3.5449 -1.925629 4.796030 
1 1 1   -1   19   27 o   30.471   2.8159   29.369   3.3917   31.573   4.4959 -2.204031 5.631764 
1 1 1   -1   19   28 o   26.698   3.3036   29.447   4.5395   23.948   4.8008 5.498507 6.607149 
1 1 1   -1   19   29 o   14.043   3.8902   15.642   5.8106   12.444   5.1740 3.197765 7.780359 
1 1 1   -1   19   30 o   33.859   2.7567   28.306   3.8208   39.413   3.9748 -11.10638 5.513450 
1 1 1   -1   19   31 o   18.863   4.1245   22.040   6.0096   15.686   5.6508 6.353940 8.249043 
1 1 1   -1   20    1 o   55.411   1.9738   55.123   2.2673   55.698   3.2314 -0.5755386 3.947520 
1 1 1   -1   20    2 o  142.839   3.6382  142.334   4.0950  143.344   6.0147 -1.010025 7.276317 
1 1 1   -1   20    3 o   95.282   2.7766   96.167   3.1929   94.397   4.5436 1.770752 5.553267 
1 1 1   -1   20    4 o   60.812   2.1033   61.234   2.3124   60.391   3.5139 0.8430214 4.206507 
1 1 1   -1   20    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   20    6 o   41.464   3.4672  ?   ?    41.464   3.4672      ?      ? 
1 1 1   -1   20    7 o   31.018   2.3169   30.397   2.5425   31.638   3.8740 -1.240873 4.633761 
1 1 1   -1   20    8 o   64.387   2.0670   64.650   2.2318   64.125   3.4798 0.5253601 4.133956 
1 1 1   -1   20    9 o   19.803   3.4305   19.712   3.9994   19.895   5.5748 -0.1829853 6.860972 
1 1 1   -1   20   10 o   40.655   2.0187   41.442   2.0597   39.868   3.4725 1.573582 4.037377 
1 1 1   -1   20   11 o   62.301   2.2484   62.301   2.2484  ?   ?       ?      ? 
1 1 1   -1   20   12 o   66.276   2.4170   66.276   2.4170  ?   ?       ?      ? 
1 1 1   -1   20   13 o   18.306   4.3677   18.306   4.3677  ?   ?       ?      ? 
1 1 1   -1   20   14 o   17.328   4.4300   17.328   4.4300  ?   ?       ?      ? 
1 1 1   -1   20   15 o   45.648   2.3237   45.648   2.3237  ?   ?       ?      ? 
1 1 1   -1   20   16 o   49.190   2.2249   49.246   2.2955   49.134   3.8120 0.1119347 4.449761 
1 1 1   -1   20   17 o   11.983   3.3468   12.716   4.6202   11.250   4.8434 1.465113 6.693614 
1 1 1   -1   20   18 o   66.481   2.0169   63.901   2.3332   69.061   3.2905 -5.159782 4.033739 
1 1 1   -1   20   19 o   24.135   3.0498   27.054   3.1191   21.215   5.2418 5.838886 6.099628 
1 1 1   -1   20   20 o   94.635   3.2976   97.919   3.1212   91.352   5.8100 6.567566 6.595280 
1 1 1   -1   20   21 o   35.568   2.3782   36.646   2.6237   34.491   3.9673 2.154724 4.756377 
1 1 1   -1   20   22 o   31.310   2.9348   31.557   3.8125   31.063   4.4628 0.4944973 5.869524 
1 1 1   -1   20   23 o   18.277   4.0090   19.022   5.5723   17.531   5.7653 1.490639 8.018007 
1 1 1   -1   20   24 o   35.333   2.5719   38.864   3.1826   31.801   4.0410 7.062437 5.143746 
1 1 1   -1   20   25 o   39.102   2.4593   34.759   3.5846   43.445   3.3679 -8.686172 4.918531 
1 1 1   -1   20   26 o   26.210   3.1271   27.400   4.0758   25.020   4.7438 2.380859 6.254263 
1 1 1   -1   20   27 o   29.849   2.6769   24.442   3.8114   35.256   3.7599 -10.81404 5.353824 
1 1 1   -1   20   28 o   17.101   4.0281   18.972   5.6624   15.229   5.7305 3.743530 8.056147 
1 1 1   -1   20   29 o   15.608   3.7776   10.838   4.9250   20.377   5.7294 -9.539264 7.555195 
1 1 1   -1   20   30 o   17.833   3.7926   20.393   4.8667   15.274   5.8180 5.119337 7.585146 
1 1 1   -1   21    1 o   62.522   2.1276   63.794   2.3669   61.250   3.5362 2.543564 4.255199 
1 1 1   -1   21    2 o   15.399   3.3382   16.112   4.3450   14.686   5.0691 1.426114 6.676425 
1 1 1   -1   21    3 o   17.395   3.5067   18.062   4.0369   16.728   5.7351 1.333296 7.013451 
1 1 1   -1   21    4 o   57.216   1.9234   54.376   2.2927   60.057   3.0888 -5.681728 3.846704 
1 1 1   -1   21    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   21    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   21    7 o   27.755   2.5991   26.581   3.0363   28.930   4.2194 -2.348957 5.198293 
1 1 1   -1   21    8 o  105.027   2.8849  105.741   3.0079  104.313   4.9237 1.427551 5.769804 
1 1 1   -1   21    9 o   65.729   2.0953   65.350   2.3074   66.107   3.4981 -0.7568283 4.190534 
1 1 1   -1   21   10 o   31.082   2.4756   31.855   2.6782   30.308   4.1643 1.547350 4.951175 
1 1 1   -1   21   11 o   59.835   2.2090   59.835   2.2090  ?   ?       ?      ? 
1 1 1   -1   21   12 f   37.640   2.5328   37.640   2.5328  ?   ?       ?      ? 
1 1 1   -1   21   13 o   49.384   2.2683   49.384   2.2683  ?   ?       ?      ? 
1 1 1   -1   21   14 o   50.370   2.3596   50.370   2.3596  ?   ?       ?      ? 
1 1 1   -1   21   15 o   28.589   3.1239   28.589   3.1239  ?   ?       ?      ? 
1 1 1   -1   21   16 o   35.695   2.4647   35.695   2.4647  ?   ?       ?      ? 
1 1 1   -1   21   17 o   45.870   2.2395   45.636   2.5060   46.103   3.7123 -0.4671326 4.478938 
1 1 1   -1   21   18 o   52.006   2.2296   53.248   2.8145   50.764   3.4589 2.484180 4.459291 
1 1 1   -1   21   19 o   36.683   2.3623   40.041   2.9611   33.325   3.6816 6.715641 4.724619 
1 1 1   -1   21   20 o   74.584   2.4697   73.541   2.8305   75.626   4.0480 -2.085495 4.939469 
1 1 1   -1   21   21 f   24.490   3.3104   30.476   3.1128   18.503   5.8434 11.97299 6.620818 
1 1 1   -1   21   22 o   18.579   4.1474   20.471   5.8478   16.687   5.8828 3.784489 8.294853 
1 1 1   -1   21   23 o   12.573   3.6550   9.8713   4.5713   15.274   5.7044 -5.403036 7.310070 
1 1 1   -1   21   24 o   19.196   3.7563   15.463   5.4770   22.930   5.1421 -7.467007 7.512510 
1 1 1   -1   21   25 o   15.718   3.9312   18.366   5.8622   13.069   5.2394 5.297244 7.862378 
1 1 1   -1   21   26 o   20.681   3.8848   17.208   5.5447   24.154   5.4427 -6.945595 7.769596 
1 1 1   -1   21   27 o   30.555   2.6818   28.251   3.6180   32.859   3.9596 -4.608616 5.363611 
1 1 1   -1   21   28 o   49.859   2.4467   51.680   3.2602   48.039   3.6493 3.641083 4.893490 
1 1 1   -1   21   29 o   31.954   3.9561   33.570   4.0977   30.338   6.7686 3.231476 7.912291 
1 1 1   -1   22    1 o   26.712   2.6148   26.028   3.6034   27.397   3.7901 -1.369343 5.229642 
1 1 1   -1   22    2 o   55.709   1.9238   56.930   2.1688   54.488   3.1780 2.442616 3.847511 
1 1 1   -1   22    3 o   43.031   2.0431   41.956   2.3030   44.106   3.3754 -2.150131 4.086227 
1 1 1   -1   22    4 o   19.494   3.1939   19.320   4.0568   19.669   4.9341 -0.3490925 6.387769 
1 1 1   -1   22    5 o   34.325   2.1852   33.582   2.5556   35.068   3.5453 -1.485699 4.370368 
1 1 1   -1   22    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   22    7 o   23.567   3.0687   25.200   3.1571   21.933   5.2631 3.267609 6.137374 
1 1 1   -1   22    8 o   95.794   2.6991   95.352   2.8879   96.236   4.5608 -0.8840103 5.398216 
1 1 1   -1   22    9 o   36.023   2.1741   36.465   2.3903   35.581   3.6323 0.8840942 4.348208 
1 1 1   -1   22   10 o   63.249   2.0060   64.774   2.3094   61.724   3.2807 3.049168 4.012058 
1 1 1   -1   22   11 o   29.209   2.4359   29.493   2.8825   28.925   3.9276 0.5684395 4.871848 
1 1 1   -1   22   12 o   42.175   2.3075   42.175   2.3075  ?   ?       ?      ? 
1 1 1   -1   22   13 o   40.656   2.5234   40.656   2.5234  ?   ?       ?      ? 
1 1 1   -1   22   14 o   44.937   2.7598   44.937   2.7598  ?   ?       ?      ? 
1 1 1   -1   22   15 o   55.966   2.8938   55.966   2.8938  ?   ?       ?      ? 
1 1 1   -1   22   16 f   43.380   3.1038   43.380   3.1038  ?   ?       ?      ? 
1 1 1   -1   22   17 o   51.450   2.5094   51.450   2.5094  ?   ?       ?      ? 
1 1 1   -1   22   18 o   68.921   2.9074   68.921   2.9074  ?   ?       ?      ? 
1 1 1   -1   22   19 o   61.333   2.2199   60.222   2.9398   62.445   3.3272 -2.222862 4.439880 
1 1 1   -1   22   20 o   55.113   2.0881   53.863   2.5531   56.362   3.3050 -2.498402 4.176280 
1 1 1   -1   22   21 o   24.140   3.4569   25.952   4.6569   22.329   5.1101 3.622677 6.913726 
1 1 1   -1   22   22 o   13.965   3.8704   12.282   5.2118   15.649   5.7234 -3.366996 7.740797 
1 1 1   -1   22   23 o   13.464   3.8100   11.586   5.0491   15.341   5.7071 -3.755265 7.620018 
1 1 1   -1   22   24 o   32.478   3.1858   24.762   5.1991   40.194   3.6832 -15.43220 6.371569 
1 1 1   -1   22   25 o   14.505   3.9117   15.954   5.6455   13.055   5.4161 2.899089 7.823401 
1 1 1   -1   22   26 o   14.075   3.9556   12.861   5.4004   15.288   5.7813 -2.426876 7.911264 
1 1 1   -1   22   27 o   50.551   2.2263   48.767   2.9008   52.335   3.3781 -3.567993 4.452627 
1 1 1   -1   22   28 o   14.874   3.9275   17.269   5.7743   12.480   5.3253 4.789695 7.855000 
1 1 1   -1   23    1 o   36.616   3.0173   36.465   2.9228   36.767   5.2794 -0.3018303 6.034521 
1 1 1   -1   23    2 o   27.346   3.8575   27.099   3.7588   27.592   6.7375 -0.4932842 7.715089 
1 1 1   -1   23    3 o   66.676   3.0131   66.741   2.8854   66.612   5.2904 0.1297607 6.026145 
1 1 1   -1   23    4 o   31.819   3.8969   32.972   4.4314   30.667   6.4113 2.304266 7.793764 
1 1 1   -1   23    5 o   54.668   1.8353   55.291   2.2948   54.045   2.8648 1.245529 3.670582 
1 1 1   -1   23    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   23    7 o   25.695   7.0015  ?   ?    25.695   7.0015      ?      ? 
1 1 1   -1   23    8 o   33.925   3.4814   34.607   3.1168   33.243   6.2262 1.363224 6.962762 
1 1 1   -1   23    9 o   30.968   3.7559   32.144   3.4197   29.792   6.6883 2.351511 7.511826 
1 1 1   -1   23   10 o   37.013   2.1767   35.504   2.7803   38.522   3.3499 -3.017906 4.353366 
1 1 1   -1   23   11 o   63.427   2.1261   66.054   2.7254   60.800   3.2640 5.254219 4.252182 
1 1 1   -1   23   12 o   44.283   2.4705   44.283   2.4705  ?   ?       ?      ? 
1 1 1   -1   23   13 o   57.898   2.7665   57.898   2.7665  ?   ?       ?      ? 
1 1 1   -1   23   14 o   37.437   3.3203   37.437   3.3203  ?   ?       ?      ? 
1 1 1   -1   23   15 o   34.332   3.3933   34.332   3.3933  ?   ?       ?      ? 
1 1 1   -1   23   16 o   51.415   2.5126   51.415   2.5126  ?   ?       ?      ? 
1 1 1   -1   23   17 o   55.019   2.8843   55.019   2.8843  ?   ?       ?      ? 
1 1 1   -1   23   18 o   26.297   4.1357   26.297   4.1357  ?   ?       ?      ? 
1 1 1   -1   23   19 o   53.357   2.5098   53.357   2.5098  ?   ?       ?      ? 
1 1 1   -1   23   20 o   18.969   3.8431   13.698   5.3808   24.240   5.4885 -10.54191 7.686128 
1 1 1   -1   23   21 o   35.455   2.6732   35.946   3.5208   34.964   4.0233 0.9820671 5.346311 
1 1 1   -1   23   22 o   28.367   4.4812   26.776   5.7513   29.957   6.8737 -3.181587 8.962484 
1 1 1   -1   23   23 o   14.009   3.9229   11.969   5.1107   16.049   5.9530 -4.080264 7.845877 
1 1 1   -1   23   24 o   20.910   4.0755   22.174   5.4583   19.646   6.0536 2.528502 8.151022 
1 1 1   -1   23   25 o   13.902   4.2375   14.082   5.6253   13.722   6.3390 0.3601608 8.475091 
1 1 1   -1   23   26 f   24.393   3.7539   26.273   4.9432   22.514   5.6509 3.758617 7.507817 
1 1 1   -1   23   27 o   17.181   3.9789   19.434   5.5958   14.927   5.6580 4.506652 7.957732 
1 1 1   -1   24    1 o   30.585   3.5641   30.243   3.1412   30.928   6.3988 -0.6850357 7.128230 
1 1 1   -1   24    2 o   18.458   4.3484   15.677   4.9395   21.239   7.1580 -5.562419 8.696872 
1 1 1   -1   24    3 o   14.382   4.1732   10.415   4.5850   18.348   6.9742 -7.932763 8.346317 
1 1 1   -1   24    4 o   11.832   3.4167   10.566   4.6043   13.099   5.0493 -2.532724 6.833389 
1 1 1   -1   24    5 o   17.725   4.1811   11.049   4.5354   24.401   7.0255 -13.35168 8.362215 
1 1 1   -1   24    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   24    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   24    8 o   63.997   3.1382   66.861   3.7561   61.132   5.0284 5.728867 6.276393 
1 1 1   -1   24    9 o   55.576   2.9576   54.890   2.5212   56.262   5.3509 -1.372093 5.915100 
1 1 1   -1   24   10 o   15.294   3.8289   14.878   5.2197   15.710   5.6033 -0.8321924 7.657844 
1 1 1   -1   24   11 o   46.695   2.9188   45.968   2.5242   47.423   5.2638 -1.454441 5.837697 
1 1 1   -1   24   12 o   37.215   4.2816   37.215   4.2816  ?   ?       ?      ? 
1 1 1   -1   24   13 o   43.926   3.0920   43.926   3.0920  ?   ?       ?      ? 
1 1 1   -1   24   14 o   75.110   3.0397   75.110   3.0397  ?   ?       ?      ? 
1 1 1   -1   24   15 o   42.145   2.7146   42.145   2.7146  ?   ?       ?      ? 
1 1 1   -1   24   16 o   38.875   3.1298   38.875   3.1298  ?   ?       ?      ? 
1 1 1   -1   24   17 o   39.820   3.2436   39.820   3.2436  ?   ?       ?      ? 
1 1 1   -1   24   18 o   15.882   5.1216   15.882   5.1216  ?   ?       ?      ? 
1 1 1   -1   24   19 o   25.490   4.9784   25.490   4.9784  ?   ?       ?      ? 
1 1 1   -1   24   20 f   22.322   5.0508   22.322   5.0508  ?   ?       ?      ? 
1 1 1   -1   24   21 o   39.047   2.5832   38.708   3.4051   39.385   3.8855 -0.6770515 5.166404 
1 1 1   -1   24   22 o   18.419   4.0719   20.849   5.6082   15.990   5.9052 4.859168 8.143884 
1 1 1   -1   24   23 o   14.954   3.9095   11.283   4.9102   18.626   6.0849 -7.342747 7.818920 
1 1 1   -1   24   24 o   25.582   3.7985   25.086   5.3371   26.079   5.4064 -0.9928932 7.596940 
1 1 1   -1   24   25 f   13.645   3.9671   14.301   5.7065   12.988   5.5124 1.312308 7.934113 
1 1 1   -1   24   26 o   16.178   4.0092   19.039   5.7439   13.318   5.5947 5.720933 8.018313 
1 1 1   -1   25    1 o   25.318   3.2198   27.762   3.9589   22.874   5.0789 4.888437 6.439602 
1 1 1   -1   25    2 o   33.587   3.4341   30.885   4.0235   36.290   5.5663 -5.405106 6.868203 
1 1 1   -1   25    3 o   16.452   3.7843   17.471   5.3319   15.432   5.3717 2.039612 7.568617 
1 1 1   -1   25    4 o   26.705   4.1488   24.563   4.6840   28.847   6.8490 -4.283806 8.297532 
1 1 1   -1   25    5 o   39.751   2.1768   40.224   2.7640   39.278   3.3638 0.9461861 4.353697 
1 1 1   -1   25    6 o   51.656   2.8102   53.210   2.9520   50.101   4.7826 3.108341 5.620317 
1 1 1   -1   25    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   25    8 o   37.878   3.1288   37.108   2.8290   38.648   5.5815 -1.539940 6.257523 
1 1 1   -1   25    9 o   56.927   3.0555   56.744   3.1219   57.111   5.2533 -0.3671989 6.110942 
1 1 1   -1   25   10 o   57.192   2.2602   59.664   2.8555   54.719   3.5043 4.945633 4.520399 
1 1 1   -1   25   11 o   71.992   3.3054   74.559   2.6733   69.425   6.0463 5.133774 6.610872 
1 1 1   -1   25   12 o   42.858   3.3869   42.858   3.3869  ?   ?       ?      ? 
1 1 1   -1   25   13 o   15.437   5.3321   15.437   5.3321  ?   ?       ?      ? 
1 1 1   -1   25   14 o   11.291   4.9274   11.291   4.9274  ?   ?       ?      ? 
1 1 1   -1   25   15 o   19.081   5.3844   19.081   5.3844  ?   ?       ?      ? 
1 1 1   -1   25   16 o   17.943   4.7532   17.943   4.7532  ?   ?       ?      ? 
1 1 1   -1   25   17 o   18.188   5.5869   18.188   5.5869  ?   ?       ?      ? 
1 1 1   -1   25   18 o   14.742   5.4870   14.742   5.4870  ?   ?       ?      ? 
1 1 1   -1   25   19 o   41.439   3.2811   41.439   3.2811  ?   ?       ?      ? 
1 1 1   -1   25   20 o   11.321   4.8572   11.321   4.8572  ?   ?       ?      ? 
1 1 1   -1   25   21 o   22.496   4.5451   22.496   4.5451  ?   ?       ?      ? 
1 1 1   -1   25   22 o   15.390   5.0679   15.390   5.0679  ?   ?       ?      ? 
1 1 1   -1   25   23 o   22.443   3.7370   20.754   4.9411   24.131   5.6078 -3.376659 7.474069 
1 1 1   -1   25   24 o   18.380   3.9294   20.295   5.1800   16.464   5.9101 3.831429 7.858896 
1 1 1   -1   26    1 o   14.211   4.2331   10.758   4.7459   17.664   7.0108 -6.906322 8.466140 
1 1 1   -1   26    2 o   13.204   3.6302   15.192   5.3630   11.216   4.8940 3.976079 7.260395 
1 1 1   -1   26    3 o   17.694   4.5155   18.865   5.8373   16.522   6.8910 2.343000 9.031065 
1 1 1   -1   26    4 o   35.463   2.4368   34.473   3.4234   36.452   3.4688 -1.978943 4.873679 
1 1 1   -1   26    5 o   22.124   4.2524   24.481   4.4109   19.767   7.2716 4.714346 8.504803 
1 1 1   -1   26    6 o   34.666   2.5358   37.014   2.7879   32.318   4.2367 4.695904 5.071659 
1 1 1   -1   26    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   26    8 o   15.543   4.0195   15.753   5.7093   15.333   5.6595 0.4201193 8.039024 
1 1 1   -1   26    9 o   33.430   4.0228   32.685   4.9265   34.174   6.3609 -1.489567 8.045633 
1 1 1   -1   26   10 o   24.896   2.9225   25.024   3.6270   24.769   4.5836 0.2550297 5.845067 
1 1 1   -1   26   11 f   15.137   4.4091   12.646   5.1399   17.629   7.1654 -4.982799 8.818261 
1 1 1   -1   26   12 o   15.776   5.1208   15.776   5.1208  ?   ?       ?      ? 
1 1 1   -1   26   13 o   29.081   4.1701   29.081   4.1701  ?   ?       ?      ? 
1 1 1   -1   26   14 o   10.546   4.7293   10.546   4.7293  ?   ?       ?      ? 
1 1 1   -1   26   15 o   21.223   4.4198   21.223   4.4198  ?   ?       ?      ? 
1 1 1   -1   26   16 o   15.079   5.3641   15.079   5.3641  ?   ?       ?      ? 
1 1 1   -1   26   17 o   10.401   4.6651   10.401   4.6651  ?   ?       ?      ? 
1 1 1   -1   26   18 o   10.239   4.5383   10.239   4.5383  ?   ?       ?      ? 
1 1 1   -1   26   19 o   20.312   4.9942   20.312   4.9942  ?   ?       ?      ? 
1 1 1   -1   26   20 o   17.514   5.7918   17.514   5.7918  ?   ?       ?      ? 
1 1 1   -1   26   21 o   23.885   5.3541   23.885   5.3541  ?   ?       ?      ? 
1 1 1   -1   26   22 o   18.149   5.7776   18.149   5.7776  ?   ?       ?      ? 
1 1 1   -1   26   23 o   17.966   5.7768   17.966   5.7768  ?   ?       ?      ? 
1 1 1   -1   27    1 o   15.495   4.5185   14.956   5.9159   16.034   6.8316 -1.078501 9.037025 
1 1 1   -1   27    2 o   16.715   4.3690   17.698   5.4683   15.732   6.8154 1.965587 8.737908 
1 1 1   -1   27    3 o   14.451   3.7452   15.576   5.3121   13.325   5.2808 2.250614 7.490393 
1 1 1   -1   27    4 f   14.862   4.1838   15.775   5.4834   13.948   6.3206 1.827434 8.367652 
1 1 1   -1   27    5 o   16.491   4.3997   15.973   5.3457   17.009   6.9894 -1.035888 8.799314 
1 1 1   -1   27    6 o   21.497   4.2317   24.140   4.3432   18.854   7.2640 5.286354 8.463377 
1 1 1   -1   27    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   27    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   27    9 o   15.290   4.1759   16.283   5.3092   14.297   6.4471 1.985724 8.351845 
1 1 1   -1   27   10 o   26.887   4.2683   28.408   3.6599   25.366   7.7122 3.041050 8.536549 
1 1 1   -1   27   11 o   16.260   4.5084   15.680   5.5865   16.840   7.0777 -1.159705 9.016829 
1 1 1   -1   27   12 o   10.639   4.7594   10.639   4.7594  ?   ?       ?      ? 
1 1 1   -1   27   13 o   11.872   4.8477   11.872   4.8477  ?   ?       ?      ? 
1 1 1   -1   27   14 o   16.392   5.5978   16.392   5.5978  ?   ?       ?      ? 
1 1 1   -1   27   15 o   23.683   4.9315   23.683   4.9315  ?   ?       ?      ? 
1 1 1   -1   27   16 o   27.167   3.8875   27.167   3.8875  ?   ?       ?      ? 
1 1 1   -1   27   17 f   13.666   5.3983   13.666   5.3983  ?   ?       ?      ? 
1 1 1   -1   27   18 o   19.749   5.7083   19.749   5.7083  ?   ?       ?      ? 
1 1 1   -1   27   19 o   14.618   5.6551   14.618   5.6551  ?   ?       ?      ? 
1 1 1   -1   27   20 o   14.140   5.5054   14.140   5.5054  ?   ?       ?      ? 
1 1 1   -1   27   21 o   22.262   5.6719   22.262   5.6719  ?   ?       ?      ? 
1 1 1   -1   28    1 o   17.973   3.8907   18.701   5.1493   17.246   5.8341 1.455408 7.781491 
1 1 1   -1   28    2 o   21.201   4.4750   24.235   5.2342   18.167   7.2599 6.067951 8.949972 
1 1 1   -1   28    3 o   24.365   4.5710   23.488   5.1500   25.243   7.5533 -1.755524 9.141971 
1 1 1   -1   28    4 o   14.029   3.7296   10.946   4.8126   17.112   5.6989 -6.166586 7.459162 
1 1 1   -1   28    5 o   13.796   4.1081   13.727   5.2635   13.865   6.3088 -0.1381092 8.216166 
1 1 1   -1   28    6 o   22.862   4.4740   22.454   4.7131   23.269   7.6062 -0.8148079 8.948065 
1 1 1   -1   28    7 o   17.140   3.9838   14.861   5.4673   19.420   5.7959 -4.558777 7.967638 
1 1 1   -1   28    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   28    9 o   25.929   3.3676   26.894   4.3922   24.964   5.1060 1.929485 6.735174 
1 1 1   -1   28   10 o   12.590   4.0647   10.331   4.7036   14.849   6.6303 -4.518294 8.129317 
1 1 1   -1   28   11 o   11.451   3.4688   11.401   4.8404   11.501   4.9701 -0.9943581E-01 6.937650 
1 1 1   -1   28   12 o   15.214   5.7310   15.214   5.7310  ?   ?       ?      ? 
1 1 1   -1   28   13 o   11.512   4.8597   11.512   4.8597  ?   ?       ?      ? 
1 1 1   -1   28   14 o   17.514   5.1920   17.514   5.1920  ?   ?       ?      ? 
1 1 1   -1   28   15 o   12.723   5.2016   12.723   5.2016  ?   ?       ?      ? 
1 1 1   -1   28   16 o   16.509   5.7535   16.509   5.7535  ?   ?       ?      ? 
1 1 1   -1   28   17 f   39.423   3.3449   39.423   3.3449  ?   ?       ?      ? 
1 1 1   -1   28   18 o   11.522   4.8144   11.522   4.8144  ?   ?       ?      ? 
1 1 1   -1   29    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   29    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   29    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   -1   29    9 o   14.448   4.3806   14.251   5.7615   14.646   6.6003 -0.3943624 8.761234 
1 1 1   -1   29   10 o   15.149   4.5780   12.802   5.5729   17.495   7.2648 -4.692996 9.156067 
1 1 1   -1   29   11 o   13.079   5.5542   13.079   5.5542  ?   ?       ?      ? 
1 1 1   -1   29   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0  -28    1 o   22.839   4.9096   24.175   7.5828   21.503   6.2383 2.671356 9.819124 
1 1 1    0  -28    2 o   22.156   4.4241   18.214   7.2376   26.099   5.0902 -7.884653 8.848298 
1 1 1    0  -27    1 f   12.842   4.0886   15.329   6.6810   10.355   4.7149 4.973749 8.177180 
1 1 1    0  -27    2 o   30.891   4.2228   28.550   7.1826   33.232   4.4428 -4.681953 8.445629 
1 1 1    0  -27    3 o   21.652   4.2520   17.090   7.0644   26.213   4.7340 -9.122025 8.503963 
1 1 1    0  -27    4 o   22.858   5.7088   23.709   7.4361   22.008   8.6640 1.701164 11.41752 
1 1 1    0  -27    5 o   19.348   4.6868   21.173   6.1358   17.523   7.0863 3.650167 9.373564 
1 1 1    0  -26    1 o   19.535   3.8092   17.452   5.6374   21.618   5.1244 -4.166363 7.618395 
1 1 1    0  -26    2 o   17.447   4.5012   19.819   7.2731   15.076   5.3052 4.742454 9.002387 
1 1 1    0  -26    3 f   24.144   5.0525   26.641   7.2547   21.647   7.0341 4.994858 10.10496 
1 1 1    0  -26    4 o   23.258   5.2524   23.759   7.5676   22.758   7.2856 1.000994 10.50471 
1 1 1    0  -26    5 o   13.857   4.5517   9.8676   4.6315   17.845   7.8372 -7.977791 9.103374 
1 1 1    0  -26    6 o   29.626   5.1278   30.730   4.5031   28.522   9.2141 2.207462 10.25557 
1 1 1    0  -26    7 o   22.774   4.6022   19.492   6.1333   26.055   6.8632 -6.562660 9.204384 
1 1 1    0  -26    8 o   11.875   3.8278   9.6772   4.4432   14.072   6.2343 -4.394594 7.655609 
1 1 1    0  -25    1 o   27.078   2.9487   24.122   4.9896   30.034   3.1438 -5.912569 5.897405 
1 1 1    0  -25    2 o   37.052   3.5823   32.672   6.5582   41.433   2.8847 -8.761002 7.164599 
1 1 1    0  -25    3 o   16.897   5.1148   14.130   6.3280   19.664   8.0375 -5.533773 10.22964 
1 1 1    0  -25    4 o   22.785   5.6008   24.074   7.3693   21.497   8.4361 2.577564 11.20151 
1 1 1    0  -25    5 o   31.294   4.6874   37.174   5.7750   25.414   7.3850 11.76012 9.374898 
1 1 1    0  -25    6 o   14.652   4.3401   12.321   5.2476   16.982   6.9144 -4.660892 8.680256 
1 1 1    0  -25    7 o   23.839   4.4713   25.910   4.9860   21.768   7.4236 4.142048 8.942537 
1 1 1    0  -25    8 o   13.963   4.4746   11.652   5.0809   16.274   7.3669 -4.621848 8.949123 
1 1 1    0  -25    9 o   16.072   4.7892   16.520   5.9980   15.624   7.4680 0.8963919 9.578473 
1 1 1    0  -25   10 o   18.534   4.5136   19.336   5.4602   17.731   7.1886 1.604494 9.027184 
1 1 1    0  -24    1 o   23.790   4.1257   24.039   6.9787   23.541   4.4025 0.4976654 8.251341 
1 1 1    0  -24    2 o   23.270   4.9572   18.590   5.3716   27.951   8.3331 -9.361181 9.914353 
1 1 1    0  -24    3 o   22.530   4.6173   18.809   7.0770   26.251   5.9325 -7.441788 9.234635 
1 1 1    0  -24    4 o   18.336   4.9313   18.647   7.1043   18.025   6.8410 0.6215668 9.862631 
1 1 1    0  -24    5 o   25.838   4.1628   27.589   4.3082   24.087   7.1242 3.502611 8.325533 
1 1 1    0  -24    6 o   31.803   4.7756   35.279   3.6796   28.327   8.8140 6.951506 9.551265 
1 1 1    0  -24    7 o   26.594   4.7349   28.105   4.1211   25.083   8.5261 3.022060 9.469881 
1 1 1    0  -24    8 o   22.123   5.5901   22.780   7.5830   21.465   8.2154 1.314608 11.18010 
1 1 1    0  -24    9 o   13.715   4.3729   14.413   6.4388   13.018   5.9185 1.394889 8.745722 
1 1 1    0  -24   10 o   24.550   4.3176   29.874   4.2901   19.225   7.4940 10.64829 8.635120 
1 1 1    0  -24   11 o   27.710   5.6382   26.792   5.0407   28.629   10.087 -1.836765 11.27647 
1 1 1    0  -24   12 o   17.454   5.2340   15.004   5.6033   19.903   8.8420 -4.899331 10.46798 
1 1 1    0  -23    1 o   26.236   3.8935   28.742   6.5283   23.731   4.2449 5.011326 7.787094 
1 1 1    0  -23    2 o   13.694   4.2064   12.872   5.0560   14.516   6.7239 -1.643570 8.412737 
1 1 1    0  -23    3 f   24.091   5.3455   18.770   7.0162   29.412   8.0665 -10.64153 10.69097 
1 1 1    0  -23    4 o   41.419   4.4658   46.200   4.7681   36.637   7.5524 9.562508 8.931621 
1 1 1    0  -23    5 o   34.719   4.4647   38.719   3.5137   30.718   8.2090 8.001602 8.929381 
1 1 1    0  -23    6 o   20.641   5.0518   17.611   5.4741   23.670   8.4921 -6.059401 10.10358 
1 1 1    0  -23    7 o   58.258   4.1249   57.632   5.3856   58.885   6.2492 -1.252499 8.249704 
1 1 1    0  -23    8 o   48.014   3.5061   50.832   5.1015   45.196   4.8111 5.635757 7.012262 
1 1 1    0  -23    9 o   23.651   5.0377   25.720   7.1679   21.581   7.0806 4.139261 10.07536 
1 1 1    0  -23   10 o   21.939   5.2080   22.764   7.4497   21.115   7.2798 1.648092 10.41605 
1 1 1    0  -23   11 f   23.148   6.1770   22.401   7.9017   23.895   9.4967 -1.494009 12.35407 
1 1 1    0  -23   12 o   22.394   6.1325   22.946   7.9867   21.843   9.3083 1.102581 12.26505 
1 1 1    0  -23   13 f   18.627   4.8439   19.516   5.8059   17.738   7.7552 1.777830 9.687748 
1 1 1    0  -23   14 o   16.689   5.0109   13.514   6.3498   19.864   7.7536 -6.350004 10.02190 
1 1 1    0  -22    1 o   61.730   2.6648   58.833   3.4266   64.626   4.0821 -5.793232 5.329597 
1 1 1    0  -22    2 o   58.724   2.6355   58.631   3.3483   58.816   4.0709 -0.1845169 5.271008 
1 1 1    0  -22    3 o   39.384   3.3961   39.098   5.2550   39.671   4.3033 -0.5729256 6.792124 
1 1 1    0  -22    4 o   65.850   3.2206   64.043   5.0018   67.656   4.0583 -3.612694 6.441123 
1 1 1    0  -22    5 o   16.386   4.1741   15.197   5.3884   17.574   6.3763 -2.377514 8.348214 
1 1 1    0  -22    6 o   42.042   3.5287   42.222   5.1317   41.862   4.8447 0.3606834 7.057341 
1 1 1    0  -22    7 o   44.625   3.4872   40.600   5.2133   48.651   4.6328 -8.050598 6.974310 
1 1 1    0  -22    8 o   32.023   4.3315   35.645   5.5573   28.401   6.6455 7.244516 8.662933 
1 1 1    0  -22    9 o   31.572   4.6181   30.375   6.6716   32.769   6.3874 -2.393528 9.236296 
1 1 1    0  -22   10 o   28.143   4.9874   27.459   7.1261   28.826   6.9796 -1.366207 9.974779 
1 1 1    0  -22   11 o   21.411   5.9824   17.302   7.2140   25.519   9.5455 -8.216347 11.96488 
1 1 1    0  -22   12 o   23.248   6.1805   19.203   7.4901   27.293   9.8333 -8.090105 12.36098 
1 1 1    0  -22   13 o   16.436   5.4013   12.493   5.9759   20.379   8.9993 -7.885693 10.80268 
1 1 1    0  -22   14 o   17.157   4.9958   20.499   7.7058   13.816   6.3601 6.683790 9.991514 
1 1 1    0  -22   15 o   15.981   4.6591   13.845   5.5452   18.117   7.4885 -4.271646 9.318126 
1 1 1    0  -21    1 o   53.412   2.0881   52.150   2.8560   54.674   3.0469 -2.523682 4.176107 
1 1 1    0  -21    2 o   58.590   2.3608   60.890   3.2818   56.290   3.3945 4.600147 4.721519 
1 1 1    0  -21    3 o   56.824   2.3641   56.713   3.2908   56.936   3.3952 -0.2232361 4.728286 
1 1 1    0  -21    4 o   56.441   2.3753   56.747   3.2410   56.135   3.4734 0.6124001 4.750628 
1 1 1    0  -21    5 o   25.316   3.3457   22.039   4.7061   28.593   4.7567 -6.553795 6.691312 
1 1 1    0  -21    6 o   26.713   3.7857   31.747   3.8396   21.680   6.5256 10.06638 7.571386 
1 1 1    0  -21    7 f   26.707   4.6300   27.590   6.8437   25.824   6.2378 1.765247 9.259977 
1 1 1    0  -21    8 o   59.089   2.8471   56.122   3.8386   62.057   4.2058 -5.935074 5.694174 
1 1 1    0  -21    9 o   11.867   3.7653   11.256   4.9249   12.478   5.6970 -1.222131 7.530680 
1 1 1    0  -21   10 o   17.653   4.1929   20.622   5.5534   14.684   6.2833 5.937975 8.385716 
1 1 1    0  -21   11 o   13.768   4.1012   11.828   4.9662   15.708   6.5280 -3.879517 8.202357 
1 1 1    0  -21   12 o   33.422   5.3446   35.059   3.8106   31.784   9.9870 3.274511 10.68928 
1 1 1    0  -21   13 o   43.179   5.0581   41.110   3.5145   45.247   9.4860 -4.136784 10.11611 
1 1 1    0  -21   14 o   23.086   5.6881   28.064   7.7224   18.109   8.3536 9.954700 11.37622 
1 1 1    0  -21   15 o   29.001   5.3899   30.060   7.6856   27.942   7.5587 2.117952 10.77971 
1 1 1    0  -21   16 o   19.274   5.2363   21.898   7.8896   16.650   6.8869 5.248547 10.47256 
1 1 1    0  -21   17 o   26.967   4.2487   28.143   5.0920   25.790   6.8026 2.353697 8.497316 
1 1 1    0  -20    1 o   37.826   2.5175   35.137   3.2449   40.514   3.8500 -5.376823 5.035086 
1 1 1    0  -20    2 o   30.801   2.9168   31.066   3.9219   30.536   4.3184 0.5293217 5.833519 
1 1 1    0  -20    3 o   33.749   2.6412   34.663   3.2699   32.835   4.1487 1.828308 5.282393 
1 1 1    0  -20    4 o   89.215   2.8879   88.235   4.2481   90.195   3.9132 -1.960091 5.775785 
1 1 1    0  -20    5 o   66.710   2.4389   64.451   3.4145   68.969   3.4834 -4.518379 4.877792 
1 1 1    0  -20    6 o   40.497   2.4617   39.747   3.2595   41.248   3.6900 -1.501209 4.923461 
1 1 1    0  -20    7 o   14.159   3.8529   15.334   5.3453   12.984   5.5506 2.350321 7.705899 
1 1 1    0  -20    8 o   45.885   2.6960   42.013   3.6350   49.757   3.9826 -7.743832 5.392034 
1 1 1    0  -20    9 o   40.130   2.7498   40.156   3.2645   40.104   4.4259 0.5186462E-01 5.499575 
1 1 1    0  -20   10 f   44.007   3.2336   40.483   4.9612   47.531   4.1486 -7.047813 6.467203 
1 1 1    0  -20   11 o   42.494   3.4355   41.799   4.9567   43.188   4.7583 -1.388870 6.870949 
1 1 1    0  -20   12 o   27.935   4.9864   28.306   7.2945   27.565   6.8004 0.7406311 9.972765 
1 1 1    0  -20   13 o   15.414   4.7532   15.753   6.8427   15.074   6.5990 0.6790571 9.506331 
1 1 1    0  -20   14 o   21.317   5.2124   25.391   7.7921   17.243   6.9254 8.148415 10.42483 
1 1 1    0  -20   15 o   43.896   5.2553   43.781   3.7176   44.010   9.8311 -0.2289200 10.51056 
1 1 1    0  -20   16 o   19.330   5.7086   19.832   7.7699   18.827   8.3656 1.005213 11.41728 
1 1 1    0  -20   17 o   15.072   4.6941   15.657   7.0349   14.487   6.2169 1.169785 9.388271 
1 1 1    0  -20   18 o   18.528   4.5227   20.831   5.9147   16.224   6.8436 4.606863 9.045386 
1 1 1    0  -19    1 o   70.727   2.4979   67.091   3.5890   74.364   3.4752 -7.273384 4.995795 
1 1 1    0  -19    2 o   31.455   2.9152   30.848   3.9671   32.062   4.2728 -1.214258 5.830451 
1 1 1    0  -19    3 o   37.445   2.5537   36.599   3.1501   38.290   4.0203 -1.690987 5.107430 
1 1 1    0  -19    4 o   35.519   2.8993   35.755   3.8293   35.284   4.3543 0.4713821 5.798582 
1 1 1    0  -19    5 o   77.165   2.5810   76.836   3.7750   77.494   3.5208 -0.6582718 5.162006 
1 1 1    0  -19    6 o   39.488   2.5633   39.630   3.4621   39.346   3.7810 0.2831955 5.126589 
1 1 1    0  -19    7 f   55.163   2.4713   57.136   3.3560   53.190   3.6285 3.946579 4.942588 
1 1 1    0  -19    8 o   40.928   2.6400   39.443   3.2536   42.413   4.1585 -2.970272 5.280071 
1 1 1    0  -19    9 o   20.509   4.0478   23.387   4.9921   17.632   6.3733 5.754519 8.095628 
1 1 1    0  -19   10 o   65.190   2.8834   64.101   3.5800   66.279   4.5211 -2.177406 5.766882 
1 1 1    0  -19   11 o   28.020   3.8894   29.615   3.9837   26.425   6.6813 3.190243 7.778797 
1 1 1    0  -19   12 o   28.240   3.8408   27.876   4.0652   28.604   6.5179 -0.7282639 7.681661 
1 1 1    0  -19   13 o   42.410   2.9065   42.468   3.3178   42.352   4.7731 0.1152115 5.812938 
1 1 1    0  -19   14 o   28.242   4.0365   30.462   3.8539   26.022   7.0937 4.439564 8.072965 
1 1 1    0  -19   15 o   18.001   5.1301   18.837   7.5998   17.164   6.8933 1.672684 10.26029 
1 1 1    0  -19   16 o   16.220   4.8188   18.275   7.5609   14.165   5.9763 4.110139 9.637624 
1 1 1    0  -19   17 o   18.151   5.0772   16.908   7.3075   19.395   7.0507 -2.486675 10.15445 
1 1 1    0  -19   18 o   22.632   5.1558   24.618   5.2144   20.646   8.8959 3.971502 10.31151 
1 1 1    0  -19   19 o   16.032   4.8813   19.811   7.9715   12.254   5.6358 7.556819 9.762567 
1 1 1    0  -18    1 o  103.902   3.2386  103.672   4.2759  104.132   4.8653 -0.4595947 6.477215 
1 1 1    0  -18    2 o   30.662   2.8141   31.275   3.9696   30.049   3.9900 1.226082 5.628294 
1 1 1    0  -18    3 o  131.773   3.6519  130.354   5.0561  133.193   5.2708 -2.839401 7.303777 
1 1 1    0  -18    4 o  123.214   4.0317  125.246   5.2562  121.182   6.1148 4.064163 8.063355 
1 1 1    0  -18    5 o   50.748   2.3965   49.654   3.1763   51.841   3.5895 -2.186958 4.793033 
1 1 1    0  -18    6 o   41.390   2.4102   40.070   3.3133   42.710   3.5011 -2.640579 4.820340 
1 1 1    0  -18    7 o   58.650   2.3324   56.486   3.1417   60.813   3.4484 -4.327202 4.664891 
1 1 1    0  -18    8 o   48.673   2.6891   49.355   3.2784   47.992   4.2635 1.363213 5.378241 
1 1 1    0  -18    9 f   37.567   2.8618   37.377   3.5024   37.757   4.5269 -0.3802567 5.723585 
1 1 1    0  -18   10 o   59.180   2.1371   57.563   3.1459   60.798   2.8933 -3.234764 4.274150 
1 1 1    0  -18   11 f   50.607   2.3213   50.113   3.1414   51.102   3.4184 -0.9886894 4.642605 
1 1 1    0  -18   12 o   39.504   2.6813   39.021   3.4419   39.987   4.1123 -0.9662476 5.362644 
1 1 1    0  -18   13 o   19.641   4.6952   16.034   6.1405   23.249   7.1046 -7.214680 9.390452 
1 1 1    0  -18   14 o   19.252   5.7392   16.222   7.0322   22.282   9.0720 -6.060072 11.47840 
1 1 1    0  -18   15 o   49.198   5.0364   48.868   6.1543   49.528   7.9742 -0.6597252 10.07290 
1 1 1    0  -18   16 o   23.465   6.1019   18.978   7.7080   27.953   9.4613 -8.975569 12.20371 
1 1 1    0  -18   17 o   39.178   4.0201   55.700   2.9559   22.656   7.4771 33.04428 8.040195 
1 1 1    0  -18   18 o   31.327   4.9538   32.315   7.6699   30.340   6.2717 1.975035 9.907632 
1 1 1    0  -18   19 o   16.346   4.9662   18.875   7.7350   13.816   6.2306 5.059164 9.932306 
1 1 1    0  -18   20 o   14.224   4.5323   15.293   6.9720   13.156   5.7930 2.136974 9.064615 
1 1 1    0  -18   21 o   14.817   4.8392   12.071   5.9141   17.563   7.6612 -5.491286 9.678337 
1 1 1    0  -17    1 o   81.772   2.7525   81.245   3.9202   82.299   3.8648 -1.053314 5.504969 
1 1 1    0  -17    2 o   98.501   3.2837   98.285   4.5661   98.718   4.7204 -0.4328079 6.567472 
1 1 1    0  -17    3 o   26.306   3.1453   27.423   4.3836   25.188   4.5118 2.234940 6.290650 
1 1 1    0  -17    4 o   80.401   2.7265   80.321   3.6772   80.480   4.0268 -0.1590576 5.453093 
1 1 1    0  -17    5 o  112.012   3.6541  112.229   5.3477  111.794   4.9811 0.4351196 7.308191 
1 1 1    0  -17    6 o   65.018   2.3245   65.505   3.2028   64.531   3.3699 0.9741058 4.649063 
1 1 1    0  -17    7 o  116.519   3.7895  116.712   4.8648  116.325   5.8117 0.3863297 7.579080 
1 1 1    0  -17    8 o   73.941   2.6889   76.087   3.4740   71.795   4.1052 4.292168 5.377893 
1 1 1    0  -17    9 o  125.216   3.8600  124.089   6.0331  126.342   4.8166 -2.252838 7.719992 
1 1 1    0  -17   10 o   48.665   2.2271   49.107   3.1122   48.223   3.1866 0.8841248 4.454175 
1 1 1    0  -17   11 o   49.977   2.6933   47.700   3.2944   52.255   4.2617 -4.555836 5.386569 
1 1 1    0  -17   12 o   42.960   2.6870   42.923   3.3562   42.997   4.1972 -0.7441711E-01 5.374050 
1 1 1    0  -17   13 o   67.724   3.2825   67.341   3.4866   68.106   5.5627 -0.7645493 6.565067 
1 1 1    0  -17   14 o   44.350   3.0773   42.931   4.2382   45.768   4.4628 -2.836514 6.154571 
1 1 1    0  -17   15 o   51.113   2.9058   53.870   4.0526   48.356   4.1656 5.513885 5.811687 
1 1 1    0  -17   16 o   41.469   2.8789   43.337   3.3869   39.602   4.6562 3.735188 5.757739 
1 1 1    0  -17   17 o   42.285   4.0255   45.266   6.1246   39.304   5.2256 5.961517 8.050900 
1 1 1    0  -17   18 o   35.693   4.5826   34.354   7.7214   37.033   4.9378 -2.678978 9.165257 
1 1 1    0  -17   19 o   11.470   3.6332   12.353   5.3239   10.587   4.9452 1.765996 7.266344 
1 1 1    0  -17   20 o   40.105   5.1520   42.667   5.9609   37.543   8.4047 5.123936 10.30396 
1 1 1    0  -17   21 o   17.798   4.2643   19.838   5.7165   15.758   6.3291 4.080748 8.528532 
1 1 1    0  -17   22 o   17.099   4.7793   14.396   6.4327   19.802   7.0702 -5.406127 9.558646 
1 1 1    0  -16    1 o   83.195   2.5613   82.785   3.3945   83.606   3.8363 -0.8206177 5.122502 
1 1 1    0  -16    2 o   55.933   2.2509   54.980   3.1868   56.885   3.1797 -1.904221 4.501738 
1 1 1    0  -16    3 o   12.010   3.4209   11.213   4.8882   12.807   4.7870 -1.594876 6.841768 
1 1 1    0  -16    4 o  151.397   4.6921  149.899   7.0878  152.895   6.1503 -2.995865 9.384154 
1 1 1    0  -16    5 o  186.306   5.3851  189.079   7.1177  183.533   8.0829 5.545807 10.77011 
1 1 1    0  -16    6 o   70.495   2.6334   69.521   3.7425   71.468   3.7058 -1.946762 5.266824 
1 1 1    0  -16    7 f   24.969   3.4518   24.062   5.0369   25.876   4.7210 -1.813494 6.903553 
1 1 1    0  -16    8 o  122.235   3.3240  120.849   4.7725  123.621   4.6282 -2.771828 6.648040 
1 1 1    0  -16    9 o  159.554   5.5903  170.611   6.7986  148.497   8.8762 22.11365 11.18069 
1 1 1    0  -16   10 f   68.754   2.9364   70.034   3.6032   67.474   4.6374 2.560005 5.872712 
1 1 1    0  -16   11 o   60.557   2.4266   57.949   3.5026   63.165   3.3595 -5.215340 4.853274 
1 1 1    0  -16   12 o   17.064   4.2296   17.117   5.7289   17.010   6.2240 0.1068802 8.459171 
1 1 1    0  -16   13 o   30.740   3.1118   31.767   3.7938   29.713   4.9335 2.054226 6.223518 
1 1 1    0  -16   14 f   28.949   3.9666   32.298   4.6297   25.600   6.4422 6.698505 7.933235 
1 1 1    0  -16   15 o   42.929   2.6817   43.659   3.2564   42.200   4.2618 1.458717 5.363493 
1 1 1    0  -16   16 o   44.546   2.6997   42.312   3.3861   46.779   4.2058 -4.466522 5.399491 
1 1 1    0  -16   17 o   46.494   2.9566   43.934   4.1274   49.054   4.2343 -5.120090 5.913140 
1 1 1    0  -16   18 o   61.359   3.6044   61.109   5.2449   61.609   4.9456 -0.5000648 7.208869 
1 1 1    0  -16   19 o   22.458   4.6183   24.030   4.6534   20.886   7.9788 3.143309 9.236650 
1 1 1    0  -16   20 o   22.466   4.2903   31.949   6.4504   12.983   5.6584 18.96597 8.580516 
1 1 1    0  -16   21 o   14.166   4.0696   13.891   5.4840   14.441   6.0144 -0.5497236 8.139214 
1 1 1    0  -16   22 o   16.338   4.7573   15.918   6.7893   16.757   6.6659 -0.8389788 9.514644 
1 1 1    0  -16   23 o   14.432   4.5336   12.850   6.0125   16.013   6.7871 -3.162427 9.067236 
1 1 1    0  -15    1 o   97.336   2.6813   98.597   3.7976   96.076   3.7863 2.520348 5.362637 
1 1 1    0  -15    2 o   86.601   2.8544   86.952   4.1844   86.250   3.8835 0.7022400 5.708811 
1 1 1    0  -15    3 o   50.167   2.1135   48.883   2.9092   51.450   3.0666 -2.567211 4.226998 
1 1 1    0  -15    4 o   93.761   2.7761   94.540   3.9565   92.983   3.8952 1.556961 5.552159 
1 1 1    0  -15    5 o   75.584   2.3342   75.462   3.2866   75.705   3.3154 -0.2425613 4.668351 
1 1 1    0  -15    6 f   84.027   2.9147   82.904   3.9205   85.149   4.3140 -2.245064 5.829351 
1 1 1    0  -15    7 f  136.353   3.8932  132.908   5.4652  139.798   5.5461 -6.889786 7.786347 
1 1 1    0  -15    8 o   84.974   2.8948   83.883   4.0864   86.065   4.1014 -2.181572 5.789637 
1 1 1    0  -15    9 o   88.923   2.7658   87.238   4.3121   90.607   3.4647 -3.369164 5.531611 
1 1 1    0  -15   10 o   76.312   2.4901   77.349   3.5282   75.274   3.5149 2.074890 4.980220 
1 1 1    0  -15   11 f   31.570   2.8825   32.980   3.3974   30.160   4.6576 2.820496 5.765024 
1 1 1    0  -15   12 o   53.820   2.6289   57.209   3.0678   50.430   4.2699 6.778309 5.257756 
1 1 1    0  -15   13 o   39.429   2.8136   43.293   3.3695   35.565   4.5068 7.727497 5.627210 
1 1 1    0  -15   14 o   51.740   2.6644   51.465   3.2614   52.014   4.2141 -0.5488663 5.328755 
1 1 1    0  -15   15 o   44.189   2.4703   41.387   3.0645   46.992   3.8755 -5.604813 4.940691 
1 1 1    0  -15   16 f   16.238   4.1038   16.995   5.4865   15.481   6.1043 1.514688 8.207603 
1 1 1    0  -15   17 o   27.509   3.8878   30.379   4.9486   24.638   5.9975 5.741007 7.775507 
1 1 1    0  -15   18 o   39.459   2.9327   39.130   4.3353   39.789   3.9508 -0.6587906 5.865449 
1 1 1    0  -15   19 o   32.804   4.2706   35.773   3.6530   29.834   7.7206 5.938461 8.541239 
1 1 1    0  -15   20 o   21.947   4.4077   30.288   6.7058   13.606   5.7222 16.68199 8.815417 
1 1 1    0  -15   21 o   47.575   2.8763   49.639   3.3663   45.511   4.6649 4.127781 5.752677 
1 1 1    0  -15   22 o   20.203   4.9027   19.135   7.2330   21.272   6.6205 -2.137264 9.805470 
1 1 1    0  -15   23 o   19.378   5.1051   19.887   7.3791   18.870   7.0569 1.016119 10.21029 
1 1 1    0  -15   24 o   19.192   4.6081   19.125   5.8790   19.259   7.0976 -0.1339836 9.216239 
1 1 1    0  -14    1 o   99.652   2.8689   99.860   3.8057   99.444   4.2942 0.4166870 5.737898 
1 1 1    0  -14    2 o  101.330   3.2217  101.312   4.7009  101.348   4.4067 -0.3651428E-01 6.443411 
1 1 1    0  -14    3 o   15.246   3.7735   15.301   5.2985   15.191   5.3745 0.1097155 7.547085 
1 1 1    0  -14    4 o  153.098   4.2390  152.178   5.7816  154.019   6.2007 -1.841141 8.477944 
1 1 1    0  -14    5 o   82.375   2.7203   83.074   4.0922   81.675   3.5851 1.398651 5.440508 
1 1 1    0  -14    6 o   92.040   2.6947   92.264   3.6367   91.815   3.9775 0.4484634 5.389489 
1 1 1    0  -14    7 o   52.279   2.1988   52.326   3.2363   52.231   2.9775 0.9429932E-01 4.397670 
1 1 1    0  -14    8 o   64.398   2.1117   63.100   3.1383   65.697   2.8265 -2.596298 4.223482 
1 1 1    0  -14    9 o   66.009   2.2922   65.912   3.0525   66.106   3.4205 -0.1941147 4.584485 
1 1 1    0  -14   10 o   62.214   2.2136   59.672   3.1656   64.756   3.0948 -5.083393 4.427099 
1 1 1    0  -14   11 o   84.450   3.0601   82.884   4.3447   86.016   4.3106 -3.132011 6.120284 
1 1 1    0  -14   12 o   68.648   2.5843   67.865   3.2468   69.431   4.0216 -1.566162 5.168658 
1 1 1    0  -14   13 o  121.050   3.9489  121.846   5.7836  120.254   5.3782 1.591278 7.897798 
1 1 1    0  -14   14 o  142.188   5.0166  142.918   6.9016  141.458   7.2824 1.460495 10.03317 
1 1 1    0  -14   15 o   94.707   3.8055   95.176   5.5530   94.239   5.2049 0.9366760 7.611001 
1 1 1    0  -14   16 o   45.450   2.5657   45.975   3.0381   44.925   4.1354 1.049755 5.131392 
1 1 1    0  -14   17 o   26.068   4.1106   26.754   5.6730   25.381   5.9502 1.373093 8.221127 
1 1 1    0  -14   18 o   16.441   4.0577   12.345   5.5327   20.536   5.9370 -8.191147 8.115400 
1 1 1    0  -14   19 o   31.266   3.0602   31.482   3.5933   31.051   4.9545 0.4303551 6.120377 
1 1 1    0  -14   20 f   42.481   3.8239   67.589   4.0131   17.372   6.5104 50.21723 7.647876 
1 1 1    0  -14   21 o   27.776   3.6950   27.049   4.2782   28.503   6.0258 -1.453852 7.390095 
1 1 1    0  -14   22 o   17.005   4.8561   17.395   7.0225   16.614   6.7091 0.7811852 9.712193 
1 1 1    0  -14   23 o   34.349   4.0485   34.902   4.4794   33.797   6.7450 1.105064 8.096911 
1 1 1    0  -14   24 o   27.267   4.7222   35.563   5.9243   18.970   7.3551 16.59335 9.444319 
1 1 1    0  -14   25 o   22.574   5.4603   18.598   7.3574   26.550   8.0702 -7.951563 10.92059 
1 1 1    0  -13    1 o   44.647   2.0315   45.115   3.0709   44.178   2.6604 0.9363670 4.062984 
1 1 1    0  -13    2 f  139.356   4.3537  139.936   5.8575  138.776   6.4427 1.160278 8.707374 
1 1 1    0  -13    3 o   71.820   2.2112   71.527   2.9795   72.113   3.2681 -0.5862808 4.422476 
1 1 1    0  -13    4 o  119.826   3.7303  119.643   5.5371  120.009   5.0002 -0.3661880 7.460685 
1 1 1    0  -13    5 o   52.869   2.1414   52.150   3.0075   53.587   3.0493 -1.436611 4.282882 
1 1 1    0  -13    6 o  210.914   6.5624  210.106   9.8418  211.722   8.6832 -1.615601 13.12477 
1 1 1    0  -13    7 f   66.845   2.2852   70.839   3.3042   62.850   3.1576 7.989460 4.570331 
1 1 1    0  -13    8 o   48.272   2.1021   47.239   3.1586   49.305   2.7746 -2.066708 4.204191 
1 1 1    0  -13    9 o  160.266   4.5416  160.490   5.9977  160.042   6.8214 0.4481354 9.083170 
1 1 1    0  -13   10 o   69.166   2.6073   72.167   3.2591   66.165   4.0708 6.001572 5.214674 
1 1 1    0  -13   11 o  123.603   3.7892  121.209   4.6224  125.997   6.0054 -4.788147 7.578346 
1 1 1    0  -13   12 o   46.644   2.2915   45.814   3.3151   47.474   3.1646 -1.659760 4.583019 
1 1 1    0  -13   13 o   24.517   3.9037   23.637   5.1731   25.397   5.8475 -1.759689 7.807344 
1 1 1    0  -13   14 o   26.029   3.8309   26.366   4.7955   25.691   5.9754 0.6753254 7.661705 
1 1 1    0  -13   15 f   40.274   2.6607   39.875   3.5213   40.672   3.9897 -0.7969589 5.321432 
1 1 1    0  -13   16 o   94.021   3.6269   90.126   5.3387   97.916   4.9107 -7.789886 7.253722 
1 1 1    0  -13   17 o   19.181   3.8174   17.427   5.0126   20.936   5.7588 -3.508745 7.634835 
1 1 1    0  -13   18 o   24.875   4.1067   21.138   6.3891   28.613   5.1613 -7.474564 8.213358 
1 1 1    0  -13   19 o   25.873   4.1508   22.672   6.4424   29.075   5.2357 -6.402519 8.301600 
1 1 1    0  -13   20 o   27.209   3.5041   30.339   3.7799   24.078   5.9016 6.260540 7.008273 
1 1 1    0  -13   21 o   37.900   3.5089   35.471   4.8353   40.329   5.0863 -4.857765 7.017875 
1 1 1    0  -13   22 o   17.385   4.7454   18.672   6.7642   16.098   6.6575 2.574396 9.490866 
1 1 1    0  -13   23 o   30.390   3.9887   28.794   4.2294   31.986   6.7641 -3.192526 7.977470 
1 1 1    0  -13   24 o   24.029   5.1277   22.746   7.1403   25.313   7.3613 -2.567385 10.25542 
1 1 1    0  -13   25 o   23.070   5.3282   23.333   7.2818   22.807   7.7802 0.5253353 10.65630 
1 1 1    0  -13   26 o   17.605   4.9314   17.682   7.0536   17.528   6.8936 0.1540279 9.862867 
1 1 1    0  -12    1 o  258.136   8.9410  260.634   12.866  255.639   12.420 4.994858 17.88202 
1 1 1    0  -12    2 o  179.148   5.4882  186.779   8.1913  171.516   7.3064 15.26224 10.97641 
1 1 1    0  -12    3 o  271.815   8.4547  270.579   12.667  273.049   11.201 -2.469971 16.90937 
1 1 1    0  -12    4 o   76.547   2.5555   75.724   3.2070   77.370   3.9797 -1.646469 5.111093 
1 1 1    0  -12    5 o   68.121   2.3116   68.229   3.5500   68.013   2.9616 0.2164536 4.623181 
1 1 1    0  -12    6 o   94.885   2.8536   95.717   3.9873   94.053   4.0832 1.664246 5.707137 
1 1 1    0  -12    7 o   38.717   2.1667   40.889   3.0414   36.546   3.0868 4.343624 4.333358 
1 1 1    0  -12    8 o  154.922   5.0096  164.586   6.6286  145.257   7.5132 19.32906 10.01928 
1 1 1    0  -12    9 o  180.577   5.8907  180.873   8.8050  180.281   7.8277 0.5924377 11.78139 
1 1 1    0  -12   10 o  157.441   5.3269  169.327   8.0572  145.556   6.9703 23.77132 10.65382 
1 1 1    0  -12   11 o  117.960   4.1351  119.316   5.6936  116.605   5.9982 2.711418 8.270200 
1 1 1    0  -12   12 o  108.840   3.4910  120.952   4.6357   96.729   5.2211 24.22264 6.982093 
1 1 1    0  -12   13 f   89.510   3.1688   87.280   4.4413   91.741   4.5211 -4.461555 6.337619 
1 1 1    0  -12   14 o  119.792   3.9997  120.885   5.6883  118.699   5.6242 2.185936 7.999317 
1 1 1    0  -12   15 o  108.611   3.8063  111.787   5.3770  105.434   5.3887 6.352501 7.612532 
1 1 1    0  -12   16 o   28.422   3.7737   31.168   4.8897   25.676   5.7491 5.491915 7.547317 
1 1 1    0  -12   17 o  105.507   5.1792  129.721   7.0400   81.293   7.5982 48.42814 10.35832 
1 1 1    0  -12   18 o   76.226   3.8932   81.563   5.8550   70.889   5.1329 10.67335 7.786382 
1 1 1    0  -12   19 o   44.509   2.8477   45.512   4.0499   43.505   4.0045 2.006893 5.695376 
1 1 1    0  -12   20 o   12.881   3.9392   13.348   5.8409   12.415   5.2870 0.9334383 7.878364 
1 1 1    0  -12   21 o   59.203   2.9731   58.561   4.0455   59.844   4.3579 -1.282471 5.946187 
1 1 1    0  -12   22 o   15.138   4.0744   16.110   5.5190   14.166   5.9955 1.943736 8.148896 
1 1 1    0  -12   23 o   15.724   4.6443   13.714   6.0921   17.734   7.0117 -4.020237 9.288573 
1 1 1    0  -12   24 o   16.788   4.7335   18.415   6.9302   15.160   6.4496 3.254735 9.467042 
1 1 1    0  -12   25 o   22.702   5.4005   26.698   6.9003   18.706   8.3095 7.991550 10.80101 
1 1 1    0  -12   26 o   12.213   3.8716   12.798   5.5058   11.628   5.4446 1.170189 7.743261 
1 1 1    0  -11    1 o   60.851   2.3160   60.198   3.3540   61.504   3.1947 -1.306793 4.631962 
1 1 1    0  -11    2 o  343.146   11.445  346.458   17.370  339.833   14.908 6.625031 22.88980 
1 1 1    0  -11    3 o   58.373   2.2796   57.425   3.3120   59.322   3.1331 -1.896774 4.559147 
1 1 1    0  -11    4 o  326.612   10.563  334.077   14.496  319.148   15.368 14.92908 21.12584 
1 1 1    0  -11    5 o  176.119   5.3013  166.385   7.6890  185.853   7.3003 -19.46751 10.60260 
1 1 1    0  -11    6 f   72.282   2.5152   72.237   3.3379   72.327   3.7633 -0.9085083E-01 5.030355 
1 1 1    0  -11    7 o  150.909   5.1830  155.100   7.2589  146.719   7.4002 8.381653 10.36603 
1 1 1    0  -11    8 o   84.567   3.0296   85.841   4.1208   83.292   4.4423 2.549217 6.059269 
1 1 1    0  -11    9 o   48.970   2.1740   50.243   2.8802   47.698   3.2574 2.545078 4.348077 
1 1 1    0  -11   10 o  128.720   4.4466  131.924   6.2664  125.517   6.3104 6.407364 8.893155 
1 1 1    0  -11   11 o  177.003   5.7211  186.712   8.5513  167.294   7.6025 19.41704 11.44219 
1 1 1    0  -11   12 o  161.899   5.3146  157.869   6.8435  165.928   8.1332 -8.059311 10.62928 
1 1 1    0  -11   13 o   65.720   2.4778   65.902   3.4950   65.539   3.5134 0.3622589 4.955665 
1 1 1    0  -11   14 o   50.241   2.4840   47.746   3.3988   52.737   3.6233 -4.990753 4.967917 
1 1 1    0  -11   15 o  132.242   4.3804  131.090   6.3101  133.394   6.0773 -2.303986 8.760776 
1 1 1    0  -11   16 f  132.572   4.3606  137.785   5.5131  127.358   6.7575 10.42730 8.721146 
1 1 1    0  -11   17 o   81.058   3.0285   80.650   3.9962   81.466   4.5518 -0.8158264 6.057091 
1 1 1    0  -11   18 o  135.843   5.2499  139.127   6.8489  132.559   7.9586 6.567566 10.49985 
1 1 1    0  -11   19 o   40.398   2.5089   39.503   3.0656   41.293   3.9724 -1.790379 5.017792 
1 1 1    0  -11   20 o   80.022   3.2250   79.411   4.3488   80.634   4.7634 -1.223503 6.449914 
1 1 1    0  -11   21 o   10.451   3.3709   10.315   4.5789   10.587   4.9482 -0.2719021 6.741746 
1 1 1    0  -11   22 o   20.205   4.6946   18.751   6.6118   21.658   6.6663 -2.906950 9.389139 
1 1 1    0  -11   23 o   17.635   4.6693   19.512   6.7516   15.758   6.4519 3.753962 9.338627 
1 1 1    0  -11   24 o   20.323   4.0066   25.662   4.8351   14.983   6.3902 10.67968 8.013278 
1 1 1    0  -11   25 o   20.190   4.4339   18.799   5.5295   21.581   6.9327 -2.781960 8.867802 
1 1 1    0  -11   26 o   25.577   5.6524   27.907   6.8622   23.248   8.9838 4.658779 11.30481 
1 1 1    0  -11   27 o   14.940   4.5770   16.151   6.7767   13.730   6.1539 2.420516 9.153912 
1 1 1    0  -10    1 o  249.143   10.383  249.143   10.383  ?   ?       ?      ? 
1 1 1    0  -10    2 o  388.239   13.029  392.998   16.032  383.479   20.542 9.519409 26.05771 
1 1 1    0  -10    3 o  305.550   12.793  305.550   12.793  ?   ?       ?      ? 
1 1 1    0  -10    4 o  132.107   4.1809  134.068   5.4469  130.145   6.3444 3.921967 8.361870 
1 1 1    0  -10    5 o  231.183   7.6350  231.995   11.100  230.371   10.486 1.623611 15.27001 
1 1 1    0  -10    6 o   52.235   2.1913   53.134   3.2081   51.337   2.9858 1.796921 4.382557 
1 1 1    0  -10    7 o   95.386   2.8862   95.766   3.6305   95.007   4.4877 0.7586975 5.772333 
1 1 1    0  -10    8 o  228.277   7.7357  244.586   11.327  211.967   10.538 32.61823 15.47143 
1 1 1    0  -10    9 f   99.044   2.8809  100.708   3.8234   97.380   4.3105 3.328117 5.761869 
1 1 1    0  -10   10 o   94.854   3.5203   99.298   4.8160   90.410   5.1357 8.887459 7.040544 
1 1 1    0  -10   11 o   64.322   2.3205   61.340   3.3758   67.304   3.1849 -5.964668 4.641087 
1 1 1    0  -10   12 o  117.857   4.2046  135.807   6.1003   99.907   5.7880 35.89967 8.409240 
1 1 1    0  -10   13 o   58.660   2.1077   60.101   2.6985   57.219   3.2384 2.882355 4.215334 
1 1 1    0  -10   14 o  140.451   4.1219  143.108   5.3048  137.794   6.3101 5.313843 8.243719 
1 1 1    0  -10   15 o   85.313   3.3748  108.264   3.7756   62.362   5.5949 45.90176 6.749662 
1 1 1    0  -10   16 o  107.688   3.0959  108.127   4.3350  107.249   4.4213 0.8778763 6.191895 
1 1 1    0  -10   17 o   77.352   2.8882   78.635   4.1165   76.070   4.0522 2.565239 5.776352 
1 1 1    0  -10   18 o  134.467   5.4239  134.375   8.0550  134.558   7.2657 -0.1824188 10.84772 
1 1 1    0  -10   19 o   17.987   4.3372   21.290   6.4876   14.685   5.7581 6.604865 8.674377 
1 1 1    0  -10   20 f   46.273   2.8803   45.491   4.0429   47.054   4.1036 -1.563164 5.760616 
1 1 1    0  -10   21 o   31.607   3.5070   30.103   4.8320   33.112   5.0842 -3.009254 7.014056 
1 1 1    0  -10   22 o   14.922   4.0370   11.190   4.9639   18.654   6.3677 -7.463941 8.073921 
1 1 1    0  -10   23 o   38.203   3.9983   52.946   3.4296   23.460   7.2239 29.48595 7.996675 
1 1 1    0  -10   24 o   50.659   2.8878   50.201   3.7622   51.117   4.3821 -0.9161987 5.775508 
1 1 1    0  -10   25 f   28.923   6.1287   24.765   8.4213   33.082   8.9065 -8.316792 12.25743 
1 1 1    0  -10   26 o   44.378   4.4641   45.029   7.1648   43.727   5.3270 1.302944 8.928175 
1 1 1    0  -10   27 o   21.058   6.0872   19.719   8.1464   22.397   9.0472 -2.678440 12.17442 
1 1 1    0  -10   28 o   19.660   5.5578   21.198   8.5098   18.122   7.1512 3.075441 11.11559 
1 1 1    0   -9    1 o  401.482   16.642  ?   ?   401.482   16.642      ?      ? 
1 1 1    0   -9    2 o  364.202   12.004  369.034   15.240  359.371   18.550 9.663391 24.00720 
1 1 1    0   -9    3 o  230.013   6.3295  230.635   9.3022  229.391   8.5861 1.244095 12.65901 
1 1 1    0   -9    4 o  228.229   5.8811  225.887   8.4503  230.572   8.1818 -4.685684 11.76216 
1 1 1    0   -9    5 o  435.901   11.506  436.188   16.214  435.615   16.329 0.5726929 23.01154 
1 1 1    0   -9    6 o  151.626   5.4594  162.683   7.2795  140.569   8.1382 22.11433 10.91885 
1 1 1    0   -9    7 o  194.755   6.2093  193.752   9.4603  195.758   8.0451 -2.006302 12.41860 
1 1 1    0   -9    8 o  189.144   5.6244  193.954   7.2896  184.333   8.5671 9.620407 11.24873 
1 1 1    0   -9    9 o  116.940   3.5846  119.267   4.8211  114.613   5.3061 4.654144 7.169192 
1 1 1    0   -9   10 o   75.433   2.5986   75.350   3.7575   75.516   3.5906 -0.1659393 5.197202 
1 1 1    0   -9   11 o  101.810   3.4723  101.090   4.7901  102.531   5.0282 -1.441284 6.944622 
1 1 1    0   -9   12 o  108.717   3.5765  115.411   5.1156  102.023   4.9996 13.38824 7.152977 
1 1 1    0   -9   13 o   35.350   1.9881   35.017   2.8119   35.684   2.8114 -0.6671143 3.976281 
1 1 1    0   -9   14 o  173.034   4.9980  177.995   6.9878  168.074   7.1477 9.921066 9.995979 
1 1 1    0   -9   15 o   80.732   2.7086   91.395   3.1049   70.068   4.4391 21.32712 5.417179 
1 1 1    0   -9   16 o   23.702   3.5361   20.258   5.7639   27.146   4.0981 -6.888002 7.072257 
1 1 1    0   -9   17 o  112.647   3.9677  112.832   5.4513  112.463   5.7667 0.3688736 7.935480 
1 1 1    0   -9   18 o  114.645   7.0089  174.067   5.7622   55.222   12.779 118.8449 14.01777 
1 1 1    0   -9   19 o  125.471   4.5975  141.499   6.0122  109.444   6.9571 32.05545 9.195002 
1 1 1    0   -9   20 o   92.407   3.4289   93.820   4.2520   90.993   5.3806 2.827477 6.857868 
1 1 1    0   -9   21 o   60.041   2.7477   60.302   3.5065   59.779   4.2314 0.5236168 5.495478 
1 1 1    0   -9   22 o   34.767   3.4604   38.802   3.6476   30.732   5.8816 8.070730 6.920848 
1 1 1    0   -9   23 o   22.662   4.0456   27.288   5.0777   18.035   6.2994 9.252712 8.091117 
1 1 1    0   -9   24 o   56.285   3.0442   57.985   3.8668   54.585   4.7027 3.400692 6.088335 
1 1 1    0   -9   25 o   15.851   4.3782   13.123   5.4758   18.580   6.8330 -5.457679 8.756402 
1 1 1    0   -9   26 o   17.887   4.4597   19.203   5.9774   16.572   6.6201 2.630919 8.919405 
1 1 1    0   -9   27 o   23.988   4.7554   24.959   5.9939   23.017   7.3844 1.942734 9.510893 
1 1 1    0   -9   28 o   15.612   4.5782   15.661   6.2387   15.563   6.7022 0.9747124E-01 9.156449 
1 1 1    0   -9   29 o   13.162   4.1762   11.408   5.2350   14.917   6.5082 -3.509394 8.352404 
1 1 1    0   -8    1 f  104.802   2.7845  101.444   4.1073  108.160   3.7609 -6.715637 5.569026 
1 1 1    0   -8    2 o  287.753   7.6464  287.992   11.138  287.514   10.479 0.4776917 15.29273 
1 1 1    0   -8    3 f  163.656   4.8143  165.029   6.5027  162.282   7.1009 2.747498 9.628510 
1 1 1    0   -8    4 o  206.964   5.8203  201.415   8.3200  212.514   8.1414 -11.09871 11.64064 
1 1 1    0   -8    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -8    6 o  186.139   5.0081  183.841   6.9604  188.437   7.2026 -4.596344 10.01616 
1 1 1    0   -8    7 o  172.866   4.6312  171.719   7.1069  174.014   5.9400 -2.295456 9.262345 
1 1 1    0   -8    8 o   95.445   2.9171   95.165   4.0528   95.726   4.1967 -0.5609131 5.834157 
1 1 1    0   -8    9 o  104.216   3.4594  107.631   4.8706  100.802   4.9139 6.829338 6.918785 
1 1 1    0   -8   10 o  142.346   4.1887  141.674   5.9261  143.018   5.9213 -1.344284 8.377381 
1 1 1    0   -8   11 o   68.766   2.2825   69.650   3.2517   67.883   3.2041 1.766685 4.565012 
1 1 1    0   -8   12 o   82.142   2.6366   81.218   3.3930   83.066   4.0366 -1.847343 5.273242 
1 1 1    0   -8   13 f  134.340   3.9386  134.239   5.2237  134.442   5.8961 -0.2032318 7.877244 
1 1 1    0   -8   14 o   25.838   2.5256   31.757   2.6657   19.920   4.2904 11.83756 5.051131 
1 1 1    0   -8   15 o   43.029   2.0360   41.912   2.6587   44.145   3.0842 -2.232491 4.071946 
1 1 1    0   -8   16 o  142.406   4.2953  138.240   5.7040  146.573   6.4236 -8.332947 8.590611 
1 1 1    0   -8   17 o  197.087   6.1363  199.568   9.3948  194.606   7.8964 4.961136 12.27256 
1 1 1    0   -8   18 o  219.529   6.5981  220.477   9.0615  218.581   9.5931 1.896072 13.19611 
1 1 1    0   -8   19 o  105.660   4.7577  140.715   6.1107   70.606   7.2940 70.10918 9.515390 
1 1 1    0   -8   20 o   42.520   2.5042   42.077   3.0962   42.962   3.9366 -0.8844948 5.008310 
1 1 1    0   -8   21 o   29.649   3.0249   26.764   3.9601   32.534   4.5737 -5.769779 6.049880 
1 1 1    0   -8   22 o   89.299   3.3335   91.352   4.7346   87.245   4.6940 4.107201 6.667078 
1 1 1    0   -8   23 o   31.138   3.5487   32.150   4.3966   30.127   5.5718 2.023890 7.097486 
1 1 1    0   -8   24 o   27.592   3.8515   32.208   4.3322   22.977   6.3694 9.230848 7.703080 
1 1 1    0   -8   25 o   16.550   4.5727   15.125   5.9999   17.975   6.9022 -2.849201 9.145458 
1 1 1    0   -8   26 o   17.778   4.5893   18.675   6.2978   16.881   6.6772 1.793530 9.178637 
1 1 1    0   -8   27 o   53.244   4.3354   50.881   7.0464   55.607   5.0530 -4.725658 8.670886 
1 1 1    0   -8   28 o   21.698   5.6118   19.796   8.2030   23.601   7.6602 -3.805447 11.22356 
1 1 1    0   -8   29 o   15.597   4.9104   16.114   7.3986   15.080   6.4583 1.034584 9.820868 
1 1 1    0   -7    1 o  173.425   4.4394  172.105   6.3674  174.745   6.1878 -2.640106 8.878834 
1 1 1    0   -7    2 o  152.165   4.2329  155.651   6.1201  148.679   5.8493 6.972153 8.465822 
1 1 1    0   -7    3 o   91.267   2.6455   90.467   3.8599   92.066   3.6189 -1.598892 5.291045 
1 1 1    0   -7    4 o  195.456   5.6883  201.620   8.1956  189.293   7.8904 12.32632 11.37661 
1 1 1    0   -7    5 o   45.696   1.5334   44.887   2.2250   46.506   2.1105 -1.619087 3.066758 
1 1 1    0   -7    6 o  178.555   6.5837  178.555   6.5837  ?   ?       ?      ? 
1 1 1    0   -7    7 o  261.642   7.7879  258.653   11.045  264.631   10.983 -5.977814 15.57586 
1 1 1    0   -7    8 o  208.586   7.8972  208.586   7.8972  ?   ?       ?      ? 
1 1 1    0   -7    9 o  218.866   6.2792  222.389   8.7361  215.342   9.0220 7.046814 12.55848 
1 1 1    0   -7   10 o  182.935   5.8179  183.099   7.4928  182.771   8.9023 0.3287354 11.63584 
1 1 1    0   -7   11 o  117.011   3.4883  116.029   4.5721  117.994   5.2695 -1.965828 6.976522 
1 1 1    0   -7   12 o   81.630   3.7870   81.630   3.7870  ?   ?       ?      ? 
1 1 1    0   -7   13 o  128.498   4.0141  129.487   5.3521  127.510   5.9838 1.977142 8.028114 
1 1 1    0   -7   14 o  148.578   4.7211  149.316   6.1944  147.841   7.1262 1.475540 9.442107 
1 1 1    0   -7   15 o  196.475   6.3544  196.569   9.5106  196.380   8.4300 0.1884766 12.70888 
1 1 1    0   -7   16 o  130.215   3.5997  129.722   5.1077  130.708   5.0738 -0.9860840 7.199491 
1 1 1    0   -7   17 o   55.752   2.3462   57.943   3.4189   53.562   3.2138 4.381042 4.692316 
1 1 1    0   -7   18 o  103.869   2.9671  103.977   4.0459  103.762   4.3410 0.2150192 5.934114 
1 1 1    0   -7   19 o   60.098   2.4716   59.004   3.6060   61.193   3.3811 -2.189266 4.943132 
1 1 1    0   -7   20 o   19.272   3.3491   24.902   3.9128   13.642   5.4367 11.25961 6.698295 
1 1 1    0   -7   21 o   50.729   2.3729   49.812   3.0069   51.645   3.6718 -1.832981 4.745886 
1 1 1    0   -7   22 o   48.991   2.4864   47.952   2.9755   50.030   3.9843 -2.078373 4.972751 
1 1 1    0   -7   23 o   63.729   3.0301   67.226   3.7403   60.233   4.7683 6.992390 6.060252 
1 1 1    0   -7   24 o   21.736   4.4985   22.125   6.1340   21.347   6.5817 0.7783413 8.996936 
1 1 1    0   -7   25 o   21.062   4.6164   19.999   6.3141   22.125   6.7364 -2.125883 9.232886 
1 1 1    0   -7   26 o   19.333   4.2903   19.448   5.1549   19.218   6.8597 0.2306271 8.580674 
1 1 1    0   -7   27 o   39.184   3.4597   36.613   4.2947   41.755   5.4253 -5.141800 6.919423 
1 1 1    0   -7   28 o   43.444   3.4463   43.835   4.2874   43.053   5.3968 0.7825775 6.892577 
1 1 1    0   -7   29 o   14.975   4.8073   16.536   7.4733   13.414   6.0490 3.122352 9.614594 
1 1 1    0   -7   30 o   18.801   5.4449   19.038   8.0991   18.565   7.2797 0.4730473 10.88988 
1 1 1    0   -6    1 o  193.142   6.0246  192.555   8.9170  193.729   8.1037 -1.173935 12.04918 
1 1 1    0   -6    2 o   59.836   1.7890   60.632   2.4497   59.040   2.6078 1.592407 3.577934 
1 1 1    0   -6    3 o   38.264   1.3323   38.209   1.8710   38.319   1.8973 -0.1102486 2.664618 
1 1 1    0   -6    4 o  224.567   7.1918  230.002   9.4285  219.131   10.862 10.87091 14.38360 
1 1 1    0   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -6    6 o   91.295   2.6484   93.878   3.7234   88.712   3.7673 5.166145 5.296774 
1 1 1    0   -6    7 o  279.342   8.8830  278.966   13.419  279.719   11.643 -0.7537231 17.76603 
1 1 1    0   -6    8 o  262.720   9.7507  262.720   9.7507  ?   ?       ?      ? 
1 1 1    0   -6    9 o  190.312   5.3660  189.733   7.3232  190.891   7.8453 -1.158325 10.73209 
1 1 1    0   -6   10 o  235.970   6.4945  241.895   8.1198  230.044   10.138 11.85124 12.98904 
1 1 1    0   -6   11 o  261.479   8.2783  257.300   12.979  265.659   10.280 -8.359406 16.55669 
1 1 1    0   -6   12 f  153.004   4.8437  154.134   7.3289  151.874   6.3351 2.259583 9.687366 
1 1 1    0   -6   13 o  117.438   3.9397  120.709   5.5645  114.167   5.5787 6.541481 7.879442 
1 1 1    0   -6   14 o  127.966   4.4482  129.947   6.2935  125.986   6.2879 3.961121 8.896412 
1 1 1    0   -6   15 o   96.933   3.0504   98.707   4.0195   95.160   4.5895 3.547707 6.100774 
1 1 1    0   -6   16 o  136.254   4.4706  137.174   5.9303  135.335   6.6915 1.838516 8.941126 
1 1 1    0   -6   17 o   81.253   2.7335   78.181   3.7502   84.325   3.9780 -6.144012 5.467035 
1 1 1    0   -6   18 o   39.320   2.4422   38.622   3.7876   40.018   3.0841 -1.396507 4.884405 
1 1 1    0   -6   19 o  112.064   3.1185  112.660   4.3015  111.468   4.5163 1.191727 6.236934 
1 1 1    0   -6   20 o   78.057   2.6206   75.440   3.5914   80.674   3.8173 -5.234192 5.241121 
1 1 1    0   -6   21 o   61.294   2.4262   59.597   3.2498   62.990   3.6034 -3.393005 4.852411 
1 1 1    0   -6   22 o   45.573   2.5762   44.004   3.2377   47.142   4.0082 -3.137932 5.152479 
1 1 1    0   -6   23 f   61.882   2.9881   69.437   3.4945   54.327   4.8479 15.10961 5.976118 
1 1 1    0   -6   24 o   36.387   3.2142   37.973   3.5932   34.801   5.3304 3.172260 6.428408 
1 1 1    0   -6   25 o   16.815   4.2978   16.331   5.7881   17.298   6.3547 -0.9672661 8.595599 
1 1 1    0   -6   26 o   11.735   3.8052   10.386   4.8273   13.085   5.8834 -2.699439 7.610316 
1 1 1    0   -6   27 o   44.162   3.1378   41.638   4.3153   46.686   4.5564 -5.047409 6.275620 
1 1 1    0   -6   28 o   45.850   3.3056   47.724   4.0212   43.977   5.2476 3.746338 6.611104 
1 1 1    0   -6   29 o   25.019   5.2796   19.905   8.2174   30.134   6.6312 -10.22974 10.55922 
1 1 1    0   -6   30 o   15.689   5.0284   13.482   5.7723   17.895   8.2353 -4.412513 10.05682 
1 1 1    0   -6   31 o   31.930   6.0326   35.515   9.1002   28.345   7.9219 7.169731 12.06523 
1 1 1    0   -5    1 o  164.155   4.6189  157.166   6.3939  171.145   6.6674 -13.97856 9.237774 
1 1 1    0   -5    2 o  147.419   3.9788  148.367   5.3602  146.471   5.8814 1.895279 7.957553 
1 1 1    0   -5    3 o   99.051   2.7994   98.543   3.9593   99.559   3.9587 -1.016266 5.598870 
1 1 1    0   -5    4 o   79.883   2.3421   79.891   3.2797   79.875   3.3445 0.1550293E-01 4.684248 
1 1 1    0   -5    5 o  218.464   5.6894  216.648   8.2372  220.281   7.8501 -3.633316 11.37874 
1 1 1    0   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -5    7 o   46.990   2.3139  ?   ?    46.990   2.3139      ?      ? 
1 1 1    0   -5    8 o  105.863   3.0258  109.053   4.0381  102.673   4.5072 6.379662 6.051535 
1 1 1    0   -5    9 o   86.590   3.3053   86.590   3.3053  ?   ?       ?      ? 
1 1 1    0   -5   10 o   54.167   2.1567   62.660   2.7853   45.674   3.2935 16.98573 4.313302 
1 1 1    0   -5   11 o  129.184   3.6882  133.594   4.9036  124.775   5.5105 8.819611 7.376433 
1 1 1    0   -5   12 o  162.883   5.2152  166.193   7.2054  159.574   7.5417 6.619247 10.43045 
1 1 1    0   -5   13 o   85.887   2.6171   86.777   3.7456   84.998   3.6561 1.779457 5.234173 
1 1 1    0   -5   14 f   35.204   2.2909   36.636   3.5421   33.771   2.9064 2.865017 4.581889 
1 1 1    0   -5   15 o  112.855   3.5232  112.697   5.3103  113.013   4.6316 -0.3163376 7.046306 
1 1 1    0   -5   16 o  174.253   5.6322  174.631   8.2641  173.876   7.6545 0.7550201 11.26437 
1 1 1    0   -5   17 o   46.260   2.1981   45.070   3.1185   47.449   3.0985 -2.379005 4.396126 
1 1 1    0   -5   18 o  108.295   3.7124  131.881   4.7280   84.709   5.7247 47.17274 7.424732 
1 1 1    0   -5   19 o  155.238   5.2180  156.444   8.0517  154.032   6.6392 2.411179 10.43596 
1 1 1    0   -5   20 o  134.228   4.4723  135.217   6.7933  133.239   5.8187 1.978699 8.944635 
1 1 1    0   -5   21 o  158.745   5.7221  162.744   8.0793  154.747   8.1052 7.996765 11.44417 
1 1 1    0   -5   22 o   46.846   2.8140   51.749   3.5969   41.943   4.3286 9.806561 5.628009 
1 1 1    0   -5   23 o   34.862   3.0755   33.977   4.4072   35.747   4.2909 -1.769829 6.151036 
1 1 1    0   -5   24 f   11.917   3.6823   10.353   4.6036   13.480   5.7484 -3.127123 7.364613 
1 1 1    0   -5   25 o   13.884   3.9981   11.112   4.9060   16.655   6.3142 -5.543194 7.996147 
1 1 1    0   -5   26 o   28.623   3.9435   30.184   4.8128   27.062   6.2483 3.122322 7.886970 
1 1 1    0   -5   27 o   21.744   4.5452   24.956   6.1503   18.533   6.6940 6.423244 9.090407 
1 1 1    0   -5   28 o   34.290   3.5459   34.037   4.9007   34.544   5.1262 -0.5072746 7.091891 
1 1 1    0   -5   29 o   17.863   4.7586   15.979   6.2382   19.748   7.1875 -3.769467 9.517141 
1 1 1    0   -5   30 o   28.505   5.8830   32.827   8.8707   24.183   7.7297 8.643906 11.76598 
1 1 1    0   -5   31 o   21.105   5.5647   22.074   6.6992   20.136   8.8873 1.938082 11.12942 
1 1 1    0   -4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -4    4 o  193.036   4.9261  194.469   7.1035  191.603   6.8267 2.865524 9.852105 
1 1 1    0   -4    5 o  182.512   5.3513  186.171   7.7574  178.852   7.3735 7.319397 10.70261 
1 1 1    0   -4    6 o  114.604   3.3074  122.512   4.1179  106.696   5.1767 15.81602 6.614777 
1 1 1    0   -4    7 o  261.788   7.5088  264.521   9.3498  259.054   11.752 5.467743 15.01752 
1 1 1    0   -4    8 o  298.497   14.050  298.497   14.050  ?   ?       ?      ? 
1 1 1    0   -4    9 o  217.298   8.7590  217.298   8.7590  ?   ?       ?      ? 
1 1 1    0   -4   10 o   91.135   4.4478   91.135   4.4478  ?   ?       ?      ? 
1 1 1    0   -4   11 o  376.677   14.942  376.677   14.942  ?   ?       ?      ? 
1 1 1    0   -4   12 o  192.169   6.0079  199.434   7.7073  184.904   9.2183 14.52937 12.01580 
1 1 1    0   -4   13 o  183.916   5.6981  184.357   7.4625  183.474   8.6132 0.8838043 11.39627 
1 1 1    0   -4   14 o   95.602   2.9654   95.636   3.9982   95.568   4.3805 0.6745911E-01 5.930735 
1 1 1    0   -4   15 o  174.731   4.8655  177.365   6.6584  172.097   7.0962 5.267899 9.730954 
1 1 1    0   -4   16 o   97.478   3.2897  105.946   4.4811   89.011   4.8174 16.93415 6.579309 
1 1 1    0   -4   17 o   22.455   2.6983   26.278   2.9569   18.632   4.5143 7.646046 5.396516 
1 1 1    0   -4   18 o  122.992   3.7149  127.436   4.8294  118.548   5.6460 8.887909 7.429714 
1 1 1    0   -4   19 o  109.903   3.3302  110.018   4.4595  109.787   4.9472 0.2306747 6.660493 
1 1 1    0   -4   20 o   27.990   3.0133   24.910   3.5600   31.070   4.8629 -6.160303 6.026681 
1 1 1    0   -4   21 o  137.492   4.0386  137.188   5.2420  137.796   6.1451 -0.6078186 8.077149 
1 1 1    0   -4   22 o  122.224   3.7602  107.674   5.4908  136.774   5.1388 -29.10019 7.520353 
1 1 1    0   -4   23 o   20.523   4.2847   19.926   6.3119   21.120   5.7959 -1.194239 8.569318 
1 1 1    0   -4   24 o   70.197   2.9646   69.640   4.0058   70.755   4.3715 -1.114990 5.929228 
1 1 1    0   -4   25 o   20.134   4.0154   18.288   5.3905   21.981   5.9529 -3.693314 8.030810 
1 1 1    0   -4   26 o   14.908   4.0439   12.087   5.1040   17.729   6.2738 -5.641920 8.087707 
1 1 1    0   -4   27 o   74.755   3.3854   74.391   4.3566   75.119   5.1830 -0.7283401 6.770804 
1 1 1    0   -4   28 o   44.482   3.1481   43.649   3.7849   45.315   5.0316 -1.665508 6.296247 
1 1 1    0   -4   29 o   16.908   4.4316   12.230   5.6196   21.585   6.8539 -9.354661 8.863200 
1 1 1    0   -4   30 o   37.319   3.7413   41.246   4.5319   33.392   5.9542 7.854424 7.482647 
1 1 1    0   -4   31 o   16.522   5.2483   14.404   6.2247   18.640   8.4517 -4.236344 10.49656 
1 1 1    0   -4   32 o   42.339   8.8551   42.339   8.8551  ?   ?       ?      ? 
1 1 1    0   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -3    2 o  157.126   5.6831  ?   ?   157.126   5.6831      ?      ? 
1 1 1    0   -3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -3    4 o  144.583   3.7376  142.935   5.2339  146.231   5.3370 -3.296356 7.475161 
1 1 1    0   -3    5 o  102.568   3.0980  100.762   4.5315  104.374   4.2256 -3.612701 6.195964 
1 1 1    0   -3    6 f  291.781   10.871  291.781   10.871  ?   ?       ?      ? 
1 1 1    0   -3    7 o   84.918   2.6928   90.829   3.5900   79.007   4.0147 11.82255 5.385693 
1 1 1    0   -3    8 o  180.498   6.8897  180.498   6.8897  ?   ?       ?      ? 
1 1 1    0   -3    9 o  224.938   8.6753  224.938   8.6753  ?   ?       ?      ? 
1 1 1    0   -3   10 o  251.229   10.778  251.229   10.778  ?   ?       ?      ? 
1 1 1    0   -3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -3   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -3   13 o  104.014   3.6554  101.577   5.1893  106.451   5.1495 -4.873856 7.310731 
1 1 1    0   -3   14 o   22.756   2.5904   12.361   4.4349   33.152   2.6782 -20.79152 5.180866 
1 1 1    0   -3   15 o  224.294   9.9017  224.294   9.9017  ?   ?       ?      ? 
1 1 1    0   -3   16 o   67.430   2.5859   66.255   3.6563   68.605   3.6577 -2.350395 5.171791 
1 1 1    0   -3   17 f  120.510   4.2453  122.936   5.5045  118.085   6.4646 4.851799 8.490627 
1 1 1    0   -3   18 f  156.794   4.7689  157.878   6.8787  155.709   6.6070 2.169357 9.537767 
1 1 1    0   -3   19 o   64.195   2.1748   64.094   3.0878   64.296   3.0635 -0.2025223 4.349692 
1 1 1    0   -3   20 o   85.582   2.8678   70.995   4.2419  100.168   3.8605 -29.17294 5.735617 
1 1 1    0   -3   21 o   82.361   2.8537   81.573   4.3752   83.150   3.6651 -1.577209 5.707442 
1 1 1    0   -3   22 o   80.144   2.7698   78.083   4.2236   82.205   3.5844 -4.121895 5.539515 
1 1 1    0   -3   23 o   50.991   2.4278   46.861   3.5230   55.120   3.3414 -8.259689 4.855608 
1 1 1    0   -3   24 o   83.744   4.6092   83.744   4.6092  ?   ?       ?      ? 
1 1 1    0   -3   25 o   62.116   2.8115   64.148   3.4138   60.085   4.4680 4.062267 5.622915 
1 1 1    0   -3   26 o   36.406   3.1577   37.056   3.7654   35.756   5.0700 1.299385 6.315320 
1 1 1    0   -3   27 o   76.112   2.7842   77.139   4.3943   75.086   3.4201 2.053581 5.568401 
1 1 1    0   -3   28 o   43.282   2.6850   42.499   4.0058   44.064   3.5765 -1.564659 5.370023 
1 1 1    0   -3   29 o   23.582   4.4695   28.180   5.9306   18.984   6.6884 9.195835 8.939024 
1 1 1    0   -3   30 o   34.009   4.0794   36.962   4.5518   31.057   6.7711 5.905220 8.158816 
1 1 1    0   -3   31 o   25.121   6.2919   27.109   8.3242   23.133   9.4372 3.975557 12.58380 
1 1 1    0   -3   32 o   28.559   5.9215   27.747   6.1151   29.370   10.142 -1.622690 11.84309 
1 1 1    0   -2    1 o  211.598   7.7342  ?   ?   211.598   7.7342      ?      ? 
1 1 1    0   -2    2 o  185.378   7.8216  185.378   7.8216  ?   ?       ?      ? 
1 1 1    0   -2    3 o  193.380   7.0851  193.380   7.0851  ?   ?       ?      ? 
1 1 1    0   -2    4 o  214.897   9.0688  ?   ?   214.897   9.0688      ?      ? 
1 1 1    0   -2    5 o   65.890   2.0598   67.145   2.6828   64.636   3.1263 2.508545 4.119648 
1 1 1    0   -2    6 o   68.030   2.3263   67.358   3.2173   68.703   3.3608 -1.345161 4.652543 
1 1 1    0   -2    7 o  208.972   6.3340  213.051   9.8917  204.892   7.9140 8.159317 12.66801 
1 1 1    0   -2    8 o  186.586   6.8065  186.586   6.8065  ?   ?       ?      ? 
1 1 1    0   -2    9 o  223.948   9.7529  223.948   9.7529  ?   ?       ?      ? 
1 1 1    0   -2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -2   12 o   94.394   2.9855   98.335   3.7286   90.452   4.6639 7.883339 5.971083 
1 1 1    0   -2   13 o  118.454   3.8351  113.789   5.3710  123.119   5.4759 -9.329788 7.670233 
1 1 1    0   -2   14 o  180.759   6.7478  215.823   7.5718  145.694   11.171 70.12914 13.49552 
1 1 1    0   -2   15 o   13.092   3.0908   12.441   4.3058   13.744   4.4354 -1.302714 6.181619 
1 1 1    0   -2   16 o   22.459   2.7374   16.021   4.4503   28.897   3.1887 -12.87605 5.474798 
1 1 1    0   -2   17 o  234.398   7.4312  231.219   11.903  237.578   8.9006 -6.359055 14.86249 
1 1 1    0   -2   18 o  113.775   3.3475  116.452   4.7346  111.098   4.7336 5.354530 6.695036 
1 1 1    0   -2   19 o   60.385   2.1617   60.091   2.9689   60.678   3.1428 -0.5875893 4.323337 
1 1 1    0   -2   20 o   58.512   2.9579   31.426   5.1276   85.598   2.9504 -54.17175 5.915857 
1 1 1    0   -2   21 o   77.723   2.7741   79.831   3.4029   75.616   4.3820 4.215645 5.548155 
1 1 1    0   -2   22 o   92.460   2.7381   85.998   4.0051   98.922   3.7347 -12.92403 5.476169 
1 1 1    0   -2   23 o  100.162   3.5742   98.397   5.1773  101.927   4.9291 -3.529968 7.148477 
1 1 1    0   -2   24 o   87.521   2.9881   86.958   3.9519   88.084   4.4830 -1.125877 5.976226 
1 1 1    0   -2   25 o   33.995   3.1204   36.007   4.4425   31.984   4.3832 4.022429 6.240831 
1 1 1    0   -2   26 o   56.447   2.7333   55.507   3.4128   57.387   4.2704 -1.880367 5.466588 
1 1 1    0   -2   27 o   70.611   3.2533   69.321   4.2404   71.900   4.9351 -2.579010 6.506616 
1 1 1    0   -2   28 o   40.234   3.0852   35.728   4.3292   44.741   4.3968 -9.012634 6.170375 
1 1 1    0   -2   29 o   18.602   4.6036   16.751   6.1137   20.453   6.8845 -3.702084 9.207233 
1 1 1    0   -2   30 f   13.728   4.2204   12.507   5.5429   14.950   6.3658 -2.442658 8.440762 
1 1 1    0   -2   31 o   14.790   4.4688   11.722   5.3357   17.859   7.1700 -6.137178 8.937533 
1 1 1    0   -2   32 o   15.601   4.8351   16.174   7.2215   15.028   6.4316 1.146249 9.670285 
1 1 1    0   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -1    2 o  204.688   7.5299  ?   ?   204.688   7.5299      ?      ? 
1 1 1    0   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -1    4 f   84.549   2.4103   87.869   3.4912   81.229   3.3242 6.640213 4.820634 
1 1 1    0   -1    5 o  248.170   9.5585  248.170   9.5585  ?   ?       ?      ? 
1 1 1    0   -1    6 o  147.073   4.0357  146.513   5.5953  147.634   5.8172 -1.121002 8.071359 
1 1 1    0   -1    7 f  178.028   6.4919  178.028   6.4919  ?   ?       ?      ? 
1 1 1    0   -1    8 o   62.919   2.6202   35.318   4.4631   90.519   2.7465 -55.20060 5.240421 
1 1 1    0   -1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -1   10 o   72.041   3.1008   72.041   3.1008  ?   ?       ?      ? 
1 1 1    0   -1   11 o  258.925   9.9507  ?   ?   258.925   9.9507      ?      ? 
1 1 1    0   -1   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   -1   13 o   25.798   2.6390   15.288   4.4857   36.307   2.7814 -21.01897 5.278054 
1 1 1    0   -1   14 o  291.678   11.808  ?   ?   291.678   11.808      ?      ? 
1 1 1    0   -1   15 o  100.598   3.6620  123.694   4.6218   77.501   5.6815 46.19244 7.323936 
1 1 1    0   -1   16 f   58.027   3.0386   32.055   4.8111   83.999   3.7129 -51.94457 6.077190 
1 1 1    0   -1   17 o   38.536   2.1199   43.303   2.6454   33.769   3.3132 9.534489 4.239747 
1 1 1    0   -1   18 f   25.398   2.6664   20.916   4.2499   29.881   3.2212 -8.965023 5.332726 
1 1 1    0   -1   19 o   58.108   2.0754   58.195   2.8898   58.021   2.9797 0.1740532 4.150843 
1 1 1    0   -1   20 o   81.763   3.6233   46.150   6.0205  117.376   4.0333 -71.22689 7.246695 
1 1 1    0   -1   21 o   91.665   2.8265   91.863   3.7831   91.468   4.2006 0.3950500 5.653064 
1 1 1    0   -1   22 o   71.483   4.5285   23.879   8.2950  119.087   3.6360 -95.20777 9.056925 
1 1 1    0   -1   23 o   84.768   2.7834   83.390   3.8938   86.146   3.9784 -2.756767 5.566828 
1 1 1    0   -1   24 o  103.361   3.5195  105.554   4.5671  101.167   5.3561 4.387001 7.038949 
1 1 1    0   -1   25 o   42.712   2.7120   33.683   3.9613   51.740   3.7052 -18.05668 5.424094 
1 1 1    0   -1   26 o   78.297   3.9300   78.297   3.9300  ?   ?       ?      ? 
1 1 1    0   -1   27 o   87.712   3.1910   82.790   5.3237   92.634   3.5195 -9.844460 6.381939 
1 1 1    0   -1   28 o   32.726   3.6926   32.853   4.2341   32.598   6.0510 0.2547226 7.385294 
1 1 1    0   -1   29 o   27.500   4.3403   27.317   5.1613   27.684   6.9795 -0.3671322 8.680585 
1 1 1    0   -1   30 f   29.879   3.7493   13.589   5.7304   46.170   4.8363 -32.58079 7.498515 
1 1 1    0   -1   31 o   42.835   3.3937   40.675   4.5906   44.994   4.9995 -4.319496 6.787431 
1 1 1    0   -1   32 o   23.530   5.0575   25.751   6.5047   21.309   7.7460 4.442125 10.11493 
1 1 1    0   -1   33 o   18.753   5.7426   20.085   8.1649   17.422   8.0773 2.662748 11.48511 
1 1 1    0    0    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    3 o   61.562   1.9491   55.334   2.7931   67.789   2.7194 -12.45517 3.898235 
1 1 1    0    0    4 o  103.351   2.9018  107.738   3.9517   98.964   4.2505 8.773529 5.803689 
1 1 1    0    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    6 o   49.089   1.6341   44.903   2.3889   53.276   2.2305 -8.372753 3.268287 
1 1 1    0    0    7 o   88.098   2.6211   86.352   3.5947   89.843   3.8155 -3.491577 5.242163 
1 1 1    0    0    8 o  155.575   6.7702  219.437   8.3920   91.714   10.626 127.7233 13.54035 
1 1 1    0    0    9 o  133.422   5.3518  ?   ?   133.422   5.3518      ?      ? 
1 1 1    0    0   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   11 o  112.580   3.7340  123.513   4.7908  101.648   5.7287 21.86483 7.467949 
1 1 1    0    0   12 o   46.608   3.2004   46.608   3.2004  ?   ?       ?      ? 
1 1 1    0    0   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   14 o  166.197   6.9601  166.197   6.9601  ?   ?       ?      ? 
1 1 1    0    0   15 o   66.141   2.8849   95.378   3.3466   36.904   4.7002 58.47408 5.769897 
1 1 1    0    0   16 o   93.377   4.5008   93.377   4.5008  ?   ?       ?      ? 
1 1 1    0    0   17 o   33.234   2.0188   34.042   2.8731   32.426   2.8368 1.615765 4.037635 
1 1 1    0    0   18 o   82.937   2.6588   88.815   3.4555   77.059   4.0419 11.75536 5.317659 
1 1 1    0    0   19 o   81.556   5.1132   28.619   9.2494  134.493   4.3622 -105.8735 10.22647 
1 1 1    0    0   20 o   83.418   2.7093   72.331   3.9601   94.504   3.6984 -22.17241 5.418550 
1 1 1    0    0   21 o  128.258   3.6103  129.623   5.1580  126.892   5.0530 2.731178 7.220656 
1 1 1    0    0   22 o   40.433   2.7206   54.414   2.6432   26.452   4.7562 27.96141 5.441281 
1 1 1    0    0   23 o   89.129   5.4353   36.734   9.4886  141.524   5.3045 -104.7904 10.87060 
1 1 1    0    0   24 f   86.370   2.8319   81.079   3.8796   91.661   4.1265 -10.58238 5.663870 
1 1 1    0    0   25 o   52.681   2.6723   51.140   3.3996   54.223   4.1240 -3.082966 5.344609 
1 1 1    0    0   26 o   19.005   4.5031   19.289   6.6512   18.720   6.0723 0.5689945 9.006174 
1 1 1    0    0   27 o   32.555   3.6295   18.418   5.9698   46.692   4.1297 -28.27376 7.258990 
1 1 1    0    0   28 o   93.916   4.9887   93.916   4.9887  ?   ?       ?      ? 
1 1 1    0    0   29 f   40.771   3.3233   42.223   4.1477   39.320   5.1935 2.902985 6.646546 
1 1 1    0    0   30 f   32.566   4.1665   34.596   5.4386   30.535   6.3136 4.061756 8.333074 
1 1 1    0    0   31 o   30.778   3.9724   16.427   6.2178   45.128   4.9455 -28.70052 7.944747 
1 1 1    0    0   32 o   32.493   4.4296   34.074   4.8797   30.912   7.3942 3.162220 8.859248 
1 1 1    0    0   33 o   14.580   4.1830   16.768   6.2757   12.392   5.5324 4.376235 8.366096 
1 1 1    0    1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    3 o   32.925   1.1641   33.616   1.6879   32.235   1.6037 1.380325 2.328301 
1 1 1    0    1    4 o  144.058   5.2915  ?   ?   144.058   5.2915      ?      ? 
1 1 1    0    1    5 o  254.338   12.746  ?   ?   254.338   12.746      ?      ? 
1 1 1    0    1    6 o   73.189   3.3424  ?   ?    73.189   3.3424      ?      ? 
1 1 1    0    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    8 o  103.477   3.8240  137.778   4.6704   69.177   6.0562 68.60119 7.647905 
1 1 1    0    1    9 o  141.716   5.5427  141.716   5.5427  ?   ?       ?      ? 
1 1 1    0    1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   11 o  157.097   6.6278  157.097   6.6278  ?   ?       ?      ? 
1 1 1    0    1   12 o   60.733   4.6438   60.733   4.6438  ?   ?       ?      ? 
1 1 1    0    1   13 o  392.596   17.993  392.596   17.993  ?   ?       ?      ? 
1 1 1    0    1   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   15 o   88.484   2.7855   94.336   3.7752   82.632   4.0969 11.70439 5.571045 
1 1 1    0    1   16 o   30.951   2.1164   30.150   3.1133   31.752   2.8678 -1.602188 4.232862 
1 1 1    0    1   17 o  301.247   9.6102  290.669   14.516  311.824   12.598 -21.15430 19.22037 
1 1 1    0    1   18 o   66.570   2.2638   65.247   3.1050   67.892   3.2951 -2.645538 4.527555 
1 1 1    0    1   19 o   87.903   2.8241   89.250   3.7826   86.557   4.1945 2.693245 5.648216 
1 1 1    0    1   20 o   65.117   3.1205   65.117   3.1205  ?   ?       ?      ? 
1 1 1    0    1   21 o   50.946   2.2732   53.193   3.0867   48.698   3.3380 4.495026 4.546429 
1 1 1    0    1   22 f  122.278   3.6166  122.972   5.2397  121.584   4.9864 1.387482 7.233112 
1 1 1    0    1   23 o  119.497   3.3335  122.385   4.6274  116.608   4.7996 5.776901 6.667027 
1 1 1    0    1   24 o  171.741   6.2698  170.687   9.3004  172.794   8.4110 -2.107758 12.53964 
1 1 1    0    1   25 o   41.814   3.4898   15.364   5.9071   68.265   3.7177 -52.90103 6.979672 
1 1 1    0    1   26 o   19.541   3.7575   14.605   5.3312   24.478   5.2966 -9.872870 7.515087 
1 1 1    0    1   27 o   62.021   3.5302   62.021   3.5302  ?   ?       ?      ? 
1 1 1    0    1   28 o   49.230   3.1122   51.897   3.7286   46.563   4.9841 5.333630 6.224466 
1 1 1    0    1   29 o   19.915   4.5159   18.583   6.0150   21.247   6.7376 -2.664379 9.031897 
1 1 1    0    1   30 o   42.971   3.1791   39.593   4.1772   46.349   4.7935 -6.756607 6.358211 
1 1 1    0    1   31 o   33.329   3.0635   11.535   5.3158   55.124   3.0465 -43.58930 6.126937 
1 1 1    0    1   32 o   21.867   4.4367   15.637   6.2962   28.097   6.2526 -12.46031 8.873422 
1 1 1    0    1   33 o   19.141   4.4418   14.045   5.9958   24.236   6.5549 -10.19053 8.883506 
1 1 1    0    2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    2 o  161.581   6.6806  ?   ?   161.581   6.6806      ?      ? 
1 1 1    0    2    3 o  120.070   4.3223  ?   ?   120.070   4.3223      ?      ? 
1 1 1    0    2    4 o   94.111   2.8835  115.098   3.7050   73.124   4.4194 41.97356 5.766963 
1 1 1    0    2    5 o  144.361   3.8087  140.097   5.5630  148.624   5.2037 -8.527557 7.617391 
1 1 1    0    2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    7 o   93.877   3.3951   62.716   5.3513  125.039   4.1796 -62.32306 6.790136 
1 1 1    0    2    8 o   50.972   2.8862  ?   ?    50.972   2.8862      ?      ? 
1 1 1    0    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   10 o   67.633   3.4275   67.633   3.4275  ?   ?       ?      ? 
1 1 1    0    2   11 o   32.192   2.7008   32.192   2.7008  ?   ?       ?      ? 
1 1 1    0    2   12 o   67.358   4.6766   25.218   7.8214  109.498   5.1290 -84.27966 9.353103 
1 1 1    0    2   13 o  203.575   9.0173  203.575   9.0173  ?   ?       ?      ? 
1 1 1    0    2   14 o  263.851   10.509  263.851   10.509  ?   ?       ?      ? 
1 1 1    0    2   15 o   35.915   2.9351   35.915   2.9351  ?   ?       ?      ? 
1 1 1    0    2   16 o   68.987   2.3152   68.027   3.2962   69.948   3.2520 -1.920975 4.630358 
1 1 1    0    2   17 o   96.757   3.0990   96.141   4.2170   97.373   4.5421 -1.231728 6.197938 
1 1 1    0    2   18 o   71.193   3.2100   43.033   5.2442   99.354   3.7031 -56.32108 6.419902 
1 1 1    0    2   19 o   73.068   4.7250   22.785   8.5203  123.350   4.0876 -100.5649 9.450100 
1 1 1    0    2   20 o   59.956   3.1963   59.956   3.1963  ?   ?       ?      ? 
1 1 1    0    2   21 o  117.378   5.2110  117.378   5.2110  ?   ?       ?      ? 
1 1 1    0    2   22 o  127.608   3.7607  127.299   5.3921  127.918   5.2437 -0.6184082 7.521435 
1 1 1    0    2   23 o  117.360   3.4070  117.811   4.5106  116.910   5.1073 0.9003983 6.813992 
1 1 1    0    2   24 o   29.061   3.1118   25.209   4.7629   32.914   4.0060 -7.704796 6.223605 
1 1 1    0    2   25 o  127.766   4.6920  130.919   5.7198  124.614   7.4393 6.305099 9.384030 
1 1 1    0    2   26 f   68.902   2.9564   65.822   3.9141   71.982   4.4318 -6.159698 5.912810 
1 1 1    0    2   27 o  100.911   3.9419  100.299   4.8864  101.523   6.1868 -1.223999 7.883733 
1 1 1    0    2   28 o   42.665   2.8092   42.375   3.3945   42.956   4.4769 -0.5810318 5.618323 
1 1 1    0    2   29 o   43.159   3.0220   43.977   3.9925   42.341   4.5376 1.635548 6.044018 
1 1 1    0    2   30 o   38.758   3.2967   41.219   4.0772   36.296   5.1817 4.923676 6.593451 
1 1 1    0    2   31 o   39.566   3.3286   37.070   4.4258   42.062   4.9730 -4.992138 6.657207 
1 1 1    0    2   32 o   37.032   4.7359   31.549   7.3927   42.516   5.9213 -10.96697 9.471782 
1 1 1    0    2   33 o   20.171   4.8188   21.499   6.8518   18.843   6.7778 2.656338 9.637687 
1 1 1    0    2   34 o   15.290   4.4698   15.517   6.3867   15.063   6.2552 0.4539509 8.939617 
1 1 1    0    3    0 o  152.431   6.6895  ?   ?   152.431   6.6895      ?      ? 
1 1 1    0    3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    2 o  149.974   4.0754  151.238   7.0504  148.710   4.0900 2.528412 8.150807 
1 1 1    0    3    3 o  105.613   3.5067   71.943   5.9084  139.283   3.7786 -67.34027 7.013391 
1 1 1    0    3    4 o   64.986   1.8990   60.049   2.8194   69.924   2.5449 -9.875721 3.798098 
1 1 1    0    3    5 f  137.259   5.2762  ?   ?   137.259   5.2762      ?      ? 
1 1 1    0    3    6 o  129.904   3.5792  124.200   5.3254  135.608   4.7835 -11.40810 7.158365 
1 1 1    0    3    7 o   52.096   3.1363   21.750   5.6729   82.443   2.6766 -60.69385 6.272657 
1 1 1    0    3    8 o  143.919   4.1342  137.228   5.4310  150.609   6.2348 -13.38116 8.268472 
1 1 1    0    3    9 f   37.780   1.4484   36.064   2.0790   39.497   2.0173 -3.433647 2.896883 
1 1 1    0    3   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   11 o  103.202   5.8704  163.025   4.1971   43.380   10.965 119.6455 11.74073 
1 1 1    0    3   12 o  107.128   6.7506   30.339   12.063  183.918   6.0633 -153.5790 13.50113 
1 1 1    0    3   13 o  189.459   11.971  309.478   9.8169   69.440   21.836 240.0382 23.94142 
1 1 1    0    3   14 o  132.010   4.0073  134.556   5.3255  129.463   5.9893 5.093552 8.014520 
1 1 1    0    3   15 o  147.771   4.6947  152.659   6.3298  142.882   6.9349 9.776596 9.389304 
1 1 1    0    3   16 f   41.087   3.7847   41.087   3.7847  ?   ?       ?      ? 
1 1 1    0    3   17 o  139.701   4.6116  143.764   5.8967  135.638   7.0919 8.126587 9.223145 
1 1 1    0    3   18 o   24.857   2.8564   12.602   4.7977   37.111   3.1015 -24.50827 5.712882 
1 1 1    0    3   19 o  122.876   3.9032  132.138   4.6858  113.615   6.2438 18.52331 7.806482 
1 1 1    0    3   20 o   61.462   4.0828   26.599   7.0620   96.324   4.0993 -69.72507 8.165578 
1 1 1    0    3   21 o   79.017   3.9554   79.017   3.9554  ?   ?       ?      ? 
1 1 1    0    3   22 o  105.594   3.6063  110.664   4.4283  100.524   5.6932 10.14027 7.212644 
1 1 1    0    3   23 o   49.906   2.4032   45.657   3.4256   54.155   3.3713 -8.498264 4.806321 
1 1 1    0    3   24 o   27.499   3.3766   16.600   5.5391   38.398   3.8632 -21.79788 6.753206 
1 1 1    0    3   25 o   45.563   3.7294   19.159   6.5452   71.968   3.5768 -52.80836 7.458776 
1 1 1    0    3   26 o   37.900   3.4673   15.140   5.8497   60.661   3.7243 -45.52126 6.934597 
1 1 1    0    3   27 o   68.373   3.0067   73.411   3.7290   63.335   4.7176 10.07520 6.013386 
1 1 1    0    3   28 o   14.629   3.9804   12.536   5.3007   16.723   5.9395 -4.187201 7.960827 
1 1 1    0    3   29 o   40.105   3.1206   41.465   3.9774   38.744   4.8098 2.720589 6.241276 
1 1 1    0    3   30 o   29.093   4.0745   32.646   4.9321   25.541   6.4870 7.105122 8.149076 
1 1 1    0    3   31 o   51.239   3.2055   55.618   4.0155   46.860   4.9977 8.758152 6.411033 
1 1 1    0    3   32 o   19.930   4.6133   21.610   6.6717   18.250   6.3731 3.359552 9.226535 
1 1 1    0    3   33 o   39.294   3.6976   40.927   4.9775   37.660   5.4693 3.267052 7.395146 
1 1 1    0    3   34 o   16.809   4.6311   17.257   6.5108   16.360   6.5877 0.8970642 9.262214 
1 1 1    0    4    0 o  144.722   4.2332  145.976   6.0107  143.469   5.9626 2.506760 8.466418 
1 1 1    0    4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    3 o   94.578   1.8188   92.734   2.5522   96.421   2.5920 -3.686676 3.637621 
1 1 1    0    4    4 o  238.778   11.411  ?   ?   238.778   11.411      ?      ? 
1 1 1    0    4    5 o  186.096   6.9887  186.096   6.9887  ?   ?       ?      ? 
1 1 1    0    4    6 o   47.384   1.5098   44.267   2.1500   50.502   2.1202 -6.234978 3.019534 
1 1 1    0    4    7 f  130.975   3.6689  132.304   4.8827  129.647   5.4775 2.657806 7.337828 
1 1 1    0    4    8 f  102.157   3.1875   87.698   4.5792  116.615   4.4351 -28.91703 6.374908 
1 1 1    0    4    9 f  216.283   6.8336  217.904   9.2375  214.662   10.073 3.241745 13.66724 
1 1 1    0    4   10 o   55.948   3.5158   55.948   3.5158  ?   ?       ?      ? 
1 1 1    0    4   11 o  148.075   5.8174  148.075   5.8174  ?   ?       ?      ? 
1 1 1    0    4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   13 o   17.396   3.1374   12.896   4.6601   21.897   4.2021 -9.001144 6.274837 
1 1 1    0    4   14 o  202.693   8.5763  202.693   8.5763  ?   ?       ?      ? 
1 1 1    0    4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   16 o  111.136   3.9206  105.111   5.1341  117.160   5.9266 -12.04903 7.841166 
1 1 1    0    4   17 o   57.649   3.0801   84.667   2.8019   30.630   5.4860 54.03664 6.160132 
1 1 1    0    4   18 o   19.646   3.0619   19.673   4.3129   19.619   4.3474 0.5358887E-01 6.123819 
1 1 1    0    4   19 o   52.088   3.5234   16.822   6.4415   87.353   2.8573 -70.53100 7.046787 
1 1 1    0    4   20 o  111.515   3.1289  111.446   4.4620  111.585   4.3875 -0.1386337 6.257749 
1 1 1    0    4   21 o   79.306   4.9110   21.516   9.0181  137.097   3.8917 -115.5814 9.821994 
1 1 1    0    4   22 o   54.861   2.3023   55.009   3.3850   54.713   3.1216 0.2964821 4.604616 
1 1 1    0    4   23 o   33.964   4.1039   33.964   4.1039  ?   ?       ?      ? 
1 1 1    0    4   24 o  103.978   4.7391  103.978   4.7391  ?   ?       ?      ? 
1 1 1    0    4   25 o   85.797   3.3070   87.724   4.2319   83.870   5.0829 3.853882 6.614007 
1 1 1    0    4   26 o   75.159   3.5432   61.136   4.7952   89.182   5.2177 -28.04663 7.086487 
1 1 1    0    4   27 o   23.533   3.1270   11.507   5.0897   35.559   3.6341 -24.05242 6.253979 
1 1 1    0    4   28 o   25.665   3.5832   14.363   5.7456   36.968   4.2830 -22.60553 7.166333 
1 1 1    0    4   29 o   53.002   2.9088   54.818   3.6719   51.185   4.5123 3.632412 5.817512 
1 1 1    0    4   30 o   50.229   3.1696   54.183   4.0552   46.276   4.8724 7.907154 6.339149 
1 1 1    0    4   31 o   22.643   4.6036   24.005   6.2089   21.281   6.7987 2.724108 9.207259 
1 1 1    0    4   32 o   28.625   4.6362   29.800   6.2351   27.449   6.8630 2.350567 9.272400 
1 1 1    0    4   33 o   27.098   4.7573   23.901   6.8378   30.295   6.6162 -6.394104 9.514653 
1 1 1    0    4   34 f   13.893   4.3384   13.543   6.0566   14.244   6.2133 -0.7010460 8.676819 
1 1 1    0    5    0 o  302.934   8.1701  303.491   11.916  302.376   11.180 1.115204 16.34012 
1 1 1    0    5    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5    3 f  154.778   2.9239  155.327   4.2691  154.230   3.9963 1.097336 5.847756 
1 1 1    0    5    4 o  165.945   4.4307  174.730   6.3561  157.160   6.1744 17.56995 8.861388 
1 1 1    0    5    5 o  204.992   7.2537  204.992   7.2537  ?   ?       ?      ? 
1 1 1    0    5    6 o  142.515   3.6344  148.251   4.7891  136.779   5.4681 11.47183 7.268835 
1 1 1    0    5    7 o   98.187   5.8491   32.140   10.884  164.233   4.2868 -132.0928 11.69811 
1 1 1    0    5    8 f  221.269   6.2245  220.486   7.7411  222.053   9.7496 -1.566467 12.44902 
1 1 1    0    5    9 o   34.685   1.6319   24.903   2.5013   44.468   2.0965 -19.56487 3.263723 
1 1 1    0    5   10 o  145.605   6.1259  ?   ?   145.605   6.1259      ?      ? 
1 1 1    0    5   11 o  287.078   13.665  287.078   13.665  ?   ?       ?      ? 
1 1 1    0    5   12 o   30.765   3.6397   30.765   3.6397  ?   ?       ?      ? 
1 1 1    0    5   13 o  139.018   9.0172   40.259   15.997  237.777   8.3259 -197.5178 18.03433 
1 1 1    0    5   14 o   72.947   3.3975   44.338   5.1534  101.555   4.4287 -57.21766 6.794948 
1 1 1    0    5   15 o  201.059   8.8493  201.059   8.8493  ?   ?       ?      ? 
1 1 1    0    5   16 o   98.211   3.3768   99.285   4.1948   97.136   5.2928 2.148643 6.753566 
1 1 1    0    5   17 o  158.459   5.7788  114.553   8.9883  202.366   7.2655 -87.81339 11.55753 
1 1 1    0    5   18 o  122.786   4.0645  127.679   6.0414  117.894   5.4389 9.784958 8.128983 
1 1 1    0    5   19 o   15.271   3.2579   14.865   4.5529   15.677   4.6613 -0.8112555 6.515863 
1 1 1    0    5   20 o  184.835   5.7901  188.746   7.7572  180.924   8.5979 7.821854 11.58013 
1 1 1    0    5   21 o  104.896   6.7741   28.419   11.894  181.374   6.4883 -152.9542 13.54828 
1 1 1    0    5   22 o   58.699   2.3298   54.427   3.3707   62.972   3.2171 -8.544312 4.659580 
1 1 1    0    5   23 o  116.535   5.8934  ?   ?   116.535   5.8934      ?      ? 
1 1 1    0    5   24 o   45.435   2.4266   42.218   3.4736   48.652   3.3894 -6.433914 4.853215 
1 1 1    0    5   25 o   36.688   3.5745   18.860   6.1389   54.516   3.6639 -35.65566 7.149098 
1 1 1    0    5   26 o  103.584   4.1720  103.827   5.5098  103.342   6.2661 0.4847260 8.343966 
1 1 1    0    5   27 o   74.779   4.5480   74.779   4.5480  ?   ?       ?      ? 
1 1 1    0    5   28 o   17.265   4.1545   13.864   5.5796   20.666   6.1569 -6.802641 8.308956 
1 1 1    0    5   29 o   61.566   3.2878   63.181   4.1850   59.952   5.0720 3.228554 6.575629 
1 1 1    0    5   30 f   54.219   3.2612   53.600   4.6082   54.838   4.6158 -1.237507 6.522356 
1 1 1    0    5   31 o   16.096   4.4855   14.916   6.1449   17.276   6.5361 -2.360818 8.971068 
1 1 1    0    5   32 o   15.958   4.6265   14.508   6.2299   17.408   6.8414 -2.899939 9.252963 
1 1 1    0    5   33 o   14.488   4.4143   14.655   6.3577   14.320   6.1258 0.3350410 8.828675 
1 1 1    0    5   34 o   25.016   4.6242   14.466   6.4723   35.566   6.6063 -21.10021 9.248452 
1 1 1    0    6    0 o  137.890   4.0173  134.773   5.4738  141.007   5.8816 -6.233231 8.034665 
1 1 1    0    6    1 o   16.582   1.2232   18.136   1.4019   15.029   2.0049 3.107718 2.446434 
1 1 1    0    6    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6    3 o  225.695   4.3814  218.630   6.3994  232.761   5.9863 -14.13107 8.762847 
1 1 1    0    6    4 o  136.577   3.1403  135.489   5.0267  137.665   3.7652 -2.176208 6.280509 
1 1 1    0    6    5 o  141.088   3.8388  140.519   5.4469  141.657   5.4107 -1.137756 7.677533 
1 1 1    0    6    6 o  176.371   4.7117  180.376   6.3784  172.367   6.9365 8.008881 9.423361 
1 1 1    0    6    7 o  170.048   7.3047   93.648   13.260  246.449   6.1326 -152.8008 14.60939 
1 1 1    0    6    8 o  133.233   3.8085  136.508   4.7718  129.957   5.9371 6.551453 7.617049 
1 1 1    0    6    9 o   47.299   1.7486   41.939   2.3684   52.660   2.5731 -10.72087 3.497170 
1 1 1    0    6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   11 o  151.963   9.5586   62.425   16.769  241.500   9.1809 -179.0743 19.11730 
1 1 1    0    6   12 f  417.986   16.516  417.986   16.516  ?   ?       ?      ? 
1 1 1    0    6   13 o  112.555   3.7358  113.656   4.9364  111.454   5.6088 2.202232 7.471680 
1 1 1    0    6   14 o  133.943   4.3041  138.190   5.6030  129.696   6.5352 8.494324 8.608291 
1 1 1    0    6   15 o   36.015   2.0638   35.730   2.7715   36.300   3.0588 -0.5704269 4.127599 
1 1 1    0    6   16 o  111.014   5.5294  111.014   5.5294  ?   ?       ?      ? 
1 1 1    0    6   17 o  117.795   7.6533   34.770   13.743  200.820   6.7399 -166.0497 15.30656 
1 1 1    0    6   18 o  125.683   4.0115  133.350   5.1016  118.017   6.1922 15.33308 8.023030 
1 1 1    0    6   19 o   35.470   2.1266   35.972   2.7838   34.967   3.2157 1.005085 4.253275 
1 1 1    0    6   20 f  137.192   4.4355  145.012   5.6465  129.373   6.8421 15.63876 8.871099 
1 1 1    0    6   21 o   99.076   6.3228   26.784   11.187  171.367   5.8965 -144.5824 12.64559 
1 1 1    0    6   22 o   18.134   3.5117   15.380   5.2205   20.888   4.6983 -5.507843 7.023378 
1 1 1    0    6   23 o   89.969   2.9985   93.731   3.7312   86.206   4.6950 7.524193 5.997094 
1 1 1    0    6   24 o   23.226   2.8756   9.5322   4.4274   36.921   3.6707 -27.38835 5.751172 
1 1 1    0    6   25 o   20.519   3.9079   20.801   5.1944   20.237   5.8400 0.5637417 7.815806 
1 1 1    0    6   26 o   13.388   3.7855   11.657   5.0085   15.120   5.6776 -3.462759 7.570988 
1 1 1    0    6   27 o   75.372   3.2392   74.154   4.0103   76.589   5.0879 -2.434891 6.478372 
1 1 1    0    6   28 o   21.647   4.0087   15.255   5.8658   28.039   5.4654 -12.78304 8.017363 
1 1 1    0    6   29 o   33.235   3.1364   36.419   4.1637   30.051   4.6918 6.367939 6.272850 
1 1 1    0    6   30 o   25.008   4.2345   22.309   6.0828   27.707   5.8927 -5.398417 8.469028 
1 1 1    0    6   31 o   48.661   4.3260   16.785   7.0160   80.537   5.0627 -63.75150 8.651909 
1 1 1    0    6   32 o   23.909   3.9440   12.486   5.6777   35.332   5.4759 -22.84554 7.888024 
1 1 1    0    6   33 o   31.019   4.5407   31.927   6.2575   30.111   6.5815 1.815702 9.081423 
1 1 1    0    6   34 o   28.077   4.8904   27.944   7.0777   28.211   6.7508 -0.2671566 9.780895 
1 1 1    0    7    0 o   99.635   2.8381  100.318   4.1853   98.952   3.8343 1.366127 5.676143 
1 1 1    0    7    1 o  195.409   5.4858  194.299   8.2264  196.519   7.2597 -2.219284 10.97165 
1 1 1    0    7    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7    4 o  225.661   4.9104  229.026   6.9903  222.296   6.8982 6.729645 9.820875 
1 1 1    0    7    5 o  212.122   8.9978  ?   ?   212.122   8.9978      ?      ? 
1 1 1    0    7    6 o   89.142   2.1043   81.060   2.7343   97.224   3.1993 -16.16450 4.208539 
1 1 1    0    7    7 o  121.154   3.4805  130.884   3.4088  111.424   6.0692 19.46018 6.960955 
1 1 1    0    7    8 o   48.028   2.4373   48.028   2.4373  ?   ?       ?      ? 
1 1 1    0    7    9 o  165.829   4.5876  161.979   6.4223  169.678   6.5529 -7.699005 9.175288 
1 1 1    0    7   10 o   55.288   1.8545   57.574   2.7925   53.002   2.4410 4.571636 3.708962 
1 1 1    0    7   11 o  247.833   10.133  247.833   10.133  ?   ?       ?      ? 
1 1 1    0    7   12 f   80.226   2.6215   80.321   3.3738   80.132   4.0133 0.1891861 5.243001 
1 1 1    0    7   13 o  186.855   7.5152  186.855   7.5152  ?   ?       ?      ? 
1 1 1    0    7   14 f  133.488   6.5314  133.488   6.5314  ?   ?       ?      ? 
1 1 1    0    7   15 o  171.702   5.2452  178.689   7.0949  164.714   7.7273 13.97505 10.49045 
1 1 1    0    7   16 o   59.963   2.8451   59.963   2.8451  ?   ?       ?      ? 
1 1 1    0    7   17 o  127.468   5.0412   92.631   7.6728  162.305   6.5409 -69.67372 10.08239 
1 1 1    0    7   18 o   76.312   5.3798   22.592   9.0752  130.033   5.7802 -107.4404 10.75963 
1 1 1    0    7   19 o  120.096   3.6112  121.581   4.4465  118.611   5.6912 2.970161 7.222316 
1 1 1    0    7   20 o   61.176   2.1985   62.483   2.9276   59.870   3.2806 2.612415 4.396959 
1 1 1    0    7   21 o   97.615   2.8612   98.679   3.8499   96.551   4.2337 2.128685 5.722401 
1 1 1    0    7   22 o  109.001   3.5529  111.280   5.1942  106.722   4.8490 4.558296 7.105817 
1 1 1    0    7   23 o   71.305   4.8615   26.798   8.7422  115.813   4.2558 -89.01447 9.723079 
1 1 1    0    7   24 o   17.296   3.6150   11.691   5.0401   22.901   5.1837 -11.20933 7.230004 
1 1 1    0    7   25 o   67.550   2.4505   65.891   3.5492   69.209   3.3796 -3.317970 4.900913 
1 1 1    0    7   26 o   38.835   3.7040   17.907   6.1777   59.762   4.0885 -41.85518 7.408062 
1 1 1    0    7   27 o   75.895   4.4778   75.895   4.4778  ?   ?       ?      ? 
1 1 1    0    7   28 o   18.469   6.1401   18.469   6.1401  ?   ?       ?      ? 
1 1 1    0    7   29 o   25.793   4.0128   21.411   5.8064   30.175   5.5404 -8.764940 8.025582 
1 1 1    0    7   30 o   60.146   3.6359   44.931   5.3892   75.362   4.8823 -30.43161 7.271859 
1 1 1    0    7   31 o   28.238   4.2153   18.424   6.6152   38.053   5.2262 -19.62984 8.430563 
1 1 1    0    7   32 o   45.709   3.2821   50.333   4.3789   41.086   4.8901 9.247002 6.564149 
1 1 1    0    7   33 o   17.763   4.2922   12.583   5.7759   22.944   6.3506 -10.36096 8.584334 
1 1 1    0    7   34 o   15.279   4.3802   13.488   5.9455   17.071   6.4339 -3.582870 8.760373 
1 1 1    0    8    0 o  120.697   3.1242  120.983   4.4565  120.412   4.3798 0.5708466 6.248447 
1 1 1    0    8    1 o  221.025   5.8667  217.980   7.9310  224.070   8.6471 -6.089752 11.73339 
1 1 1    0    8    2 o   90.703   3.6658   90.703   3.6658  ?   ?       ?      ? 
1 1 1    0    8    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8    4 o  123.322   2.4891  124.230   3.4999  122.415   3.5402 1.814972 4.978238 
1 1 1    0    8    5 o  188.627   5.6697  188.307   8.8471  188.947   7.0931 -0.6399231 11.33940 
1 1 1    0    8    6 o  388.390   17.838  388.390   17.838  ?   ?       ?      ? 
1 1 1    0    8    7 o  151.656   3.3836  145.588   4.1914  157.724   5.3128 -12.13582 6.767147 
1 1 1    0    8    8 o  113.736   2.9104  111.638   4.3234  115.834   3.8973 -4.196098 5.820720 
1 1 1    0    8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8   10 o  228.824   6.0555  223.354   8.5102  234.295   8.6171 -10.94115 12.11101 
1 1 1    0    8   11 o  335.174   11.724  335.174   11.724  ?   ?       ?      ? 
1 1 1    0    8   12 o  104.288   4.3062  104.288   4.3062  ?   ?       ?      ? 
1 1 1    0    8   13 o  122.518   3.7931  131.185   4.5714  113.852   6.0542 17.33325 7.586277 
1 1 1    0    8   14 o   29.025   2.0583   28.907   2.8101   29.144   3.0082 -0.2363853 4.116547 
1 1 1    0    8   15 o   93.183   3.0094   98.029   3.8399   88.337   4.6349 9.692001 6.018874 
1 1 1    0    8   16 o   35.578   2.9371   11.170   4.8079   59.986   3.3748 -48.81589 5.874100 
1 1 1    0    8   17 o  159.873   5.3651  150.352   7.1308  169.394   8.0180 -19.04117 10.73013 
1 1 1    0    8   18 o   49.278   3.5121   14.666   6.0654   83.890   3.5425 -69.22375 7.024150 
1 1 1    0    8   19 o  140.950   4.5055  146.559   5.6657  135.342   7.0069 11.21754 9.010944 
1 1 1    0    8   20 o  167.015   5.0114  165.204   6.6134  168.826   7.5311 -3.622192 10.02273 
1 1 1    0    8   21 o  129.911   4.2176  113.024   6.2256  146.798   5.6914 -33.77322 8.435117 
1 1 1    0    8   22 o   54.605   2.4977   50.492   3.4792   58.719   3.5847 -8.227486 4.995450 
1 1 1    0    8   23 o   73.966   2.7660   73.001   3.7197   74.932   4.0949 -1.930420 5.532098 
1 1 1    0    8   24 o  116.491   3.9597  117.219   5.0780  115.762   6.0770 1.457428 7.919377 
1 1 1    0    8   25 o   18.188   6.2200   18.188   6.2200  ?   ?       ?      ? 
1 1 1    0    8   26 o   43.878   3.5353   25.766   6.2247   61.991   3.3537 -36.22511 7.070675 
1 1 1    0    8   27 o   67.453   3.0580   66.586   3.9595   68.320   4.6612 -1.734230 6.115916 
1 1 1    0    8   28 f   14.186   3.9542   14.178   5.5288   14.194   5.6547 -0.1562023E-01 7.908455 
1 1 1    0    8   29 o   29.039   3.6501   29.720   4.4557   28.357   5.7829 1.362291 7.300298 
1 1 1    0    8   30 o   18.668   3.9302   11.781   5.2187   25.555   5.8781 -13.77386 7.860488 
1 1 1    0    8   31 o   60.560   3.0614   57.876   4.4917   63.245   4.1609 -5.368530 6.122776 
1 1 1    0    8   32 o   13.337   4.0686   13.038   5.7191   13.635   5.7883 -0.5975065 8.137112 
1 1 1    0    8   33 o   12.502   4.0093   12.915   5.8192   12.089   5.5167 0.8266506 8.018579 
1 1 1    0    8   34 o   17.114   4.6773   16.881   6.8015   17.348   6.4224 -0.4668713 9.354607 
1 1 1    0    9    0 o  271.841   7.5485  267.772   9.8062  275.909   11.479 -8.136658 15.09706 
1 1 1    0    9    1 o  117.395   2.9989  119.083   4.2243  115.707   4.2579 3.375847 5.997862 
1 1 1    0    9    2 o  153.378   4.3080  158.125   6.3995  148.632   5.7690 9.492691 8.616031 
1 1 1    0    9    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9    4 o  345.704   8.8996  347.294   10.209  344.114   14.580 3.180634 17.79916 
1 1 1    0    9    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9    6 o  368.032   10.503  363.637   15.077  372.428   14.628 -8.790924 21.00674 
1 1 1    0    9    7 o  108.673   2.4590  105.796   3.2001  111.551   3.7345 -5.755455 4.918073 
1 1 1    0    9    8 o  236.185   6.3229  245.439   6.1903  226.930   11.027 18.50978 12.64582 
1 1 1    0    9    9 o  397.929   12.351  394.108   16.096  401.749   18.738 -7.640350 24.70197 
1 1 1    0    9   10 o  129.231   3.6206  132.039   4.8103  126.424   5.4125 5.614502 7.241160 
1 1 1    0    9   11 o  122.314   3.6836  122.769   4.9988  121.860   5.4118 0.9090729 7.367176 
1 1 1    0    9   12 o   73.029   4.7472   28.838   8.7670  117.220   3.6448 -88.38268 9.494436 
1 1 1    0    9   13 o   39.672   1.9416   41.251   2.4473   38.093   3.0150 3.158089 3.883220 
1 1 1    0    9   14 o  191.313   7.3750  191.313   7.3750  ?   ?       ?      ? 
1 1 1    0    9   15 o  119.639   3.9356  120.145   4.9610  119.133   6.1111 1.011803 7.871268 
1 1 1    0    9   16 o   79.030   2.5774   82.015   3.2778   76.044   3.9785 5.971024 5.154840 
1 1 1    0    9   17 o   60.802   4.2641   24.060   7.4657   97.545   4.1224 -73.48490 8.528243 
1 1 1    0    9   18 o   55.675   2.0179   54.722   2.9296   56.627   2.7758 -1.905655 4.035772 
1 1 1    0    9   19 o   27.270   2.9405   13.544   5.1107   40.997   2.9098 -27.45312 5.881038 
1 1 1    0    9   20 o   68.834   4.5092   19.451   8.1524  118.217   3.8562 -98.76680 9.018430 
1 1 1    0    9   21 o   80.759   2.6796   79.735   3.7126   81.782   3.8650 -2.046135 5.359275 
1 1 1    0    9   22 o   99.669   3.2912  100.189   4.1122   99.150   5.1398 1.038818 6.582350 
1 1 1    0    9   23 o   73.093   2.6231   79.066   3.2897   67.120   4.0867 11.94576 5.246234 
1 1 1    0    9   24 o   38.802   3.1427   11.370   5.2037   66.234   3.5251 -54.86475 6.285314 
1 1 1    0    9   25 o   19.516   5.9498   19.516   5.9498  ?   ?       ?      ? 
1 1 1    0    9   26 o   31.932   3.4026   23.889   5.6573   39.976   3.7822 -16.08709 6.805158 
1 1 1    0    9   27 o   35.558   3.2332   42.685   3.7399   28.432   5.2751 14.25218 6.466325 
1 1 1    0    9   28 o   14.331   3.9186   11.885   5.3094   16.777   5.7649 -4.891580 7.837281 
1 1 1    0    9   29 o   31.045   3.2973   29.405   4.7452   32.684   4.5796 -3.279058 6.594669 
1 1 1    0    9   30 o   27.064   2.8668   9.7136   4.6082   44.415   3.4116 -34.70142 5.733666 
1 1 1    0    9   31 o   55.587   3.0826   51.422   4.3525   59.753   4.3665 -8.330395 6.165228 
1 1 1    0    9   32 o   28.814   4.0230   17.201   6.3459   40.426   4.9465 -23.22484 8.046031 
1 1 1    0    9   33 o   29.033   4.2445   32.785   5.2555   25.282   6.6664 7.502987 8.488915 
1 1 1    0    9   34 o   27.189   3.6165   12.161   5.6926   42.217   4.4621 -30.05526 7.232950 
1 1 1    0   10    0 o  311.365   9.6330  310.216   13.106  312.514   14.121 -2.298492 19.26593 
1 1 1    0   10    1 o  173.267   4.7988  172.139   6.6053  174.395   6.9630 -2.255722 9.597529 
1 1 1    0   10    2 o  246.513   6.8351  246.553   9.3629  246.473   9.9604 0.7972717E-01 13.67019 
1 1 1    0   10    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    5 o  227.059   5.8539  227.569   6.8322  226.550   9.5075 1.018677 11.70776 
1 1 1    0   10    6 o  223.060   4.3786  223.849   6.2414  222.270   6.1429 1.578690 8.757293 
1 1 1    0   10    7 o  142.105   3.1759  133.628   3.8213  150.583   5.0737 -16.95476 6.351753 
1 1 1    0   10    8 o  223.559   6.1700  199.107   9.1196  248.011   8.3130 -48.90323 12.33990 
1 1 1    0   10    9 o   47.680   1.4751   47.746   1.7871   47.613   2.3474 0.1327934 2.950258 
1 1 1    0   10   10 o  188.359   4.5896  194.484   5.5597  182.233   7.3040 12.25183 9.179263 
1 1 1    0   10   11 o  368.497   10.362  366.111   11.573  370.883   17.192 -4.772522 20.72442 
1 1 1    0   10   12 o  136.738   4.0714  127.617   6.2897  145.859   5.1716 -18.24252 8.142848 
1 1 1    0   10   13 o   79.556   2.9598   59.047   4.6658  100.065   3.6429 -41.01784 5.919508 
1 1 1    0   10   14 o   66.068   4.5347   22.503   8.2037  109.633   3.8668 -87.12962 9.069344 
1 1 1    0   10   15 o   38.362   3.0560   38.362   3.0560  ?   ?       ?      ? 
1 1 1    0   10   16 o   99.996   3.2993   83.642   5.0074  116.350   4.2973 -32.70761 6.598567 
1 1 1    0   10   17 o   37.250   2.0699   33.922   3.2665   40.579   2.5433 -6.657295 4.139843 
1 1 1    0   10   18 o   48.300   3.6635   17.266   6.3291   79.335   3.6916 -62.06893 7.327034 
1 1 1    0   10   19 o  126.968   3.8472  130.048   4.8997  123.888   5.9327 6.160332 7.694366 
1 1 1    0   10   20 o   74.528   3.6124   51.260   5.5507   97.797   4.6246 -46.53685 7.224789 
1 1 1    0   10   21 o   61.758   4.2628   19.510   7.7281  104.006   3.6003 -84.49586 8.525570 
1 1 1    0   10   22 o   23.580   3.0661   11.278   4.9704   35.881   3.5915 -24.60347 6.132147 
1 1 1    0   10   23 f   41.822   3.4412   13.936   5.8489   69.707   3.6274 -55.77088 6.882435 
1 1 1    0   10   24 o   48.577   3.7125   14.551   6.2289   82.604   4.0410 -68.05244 7.424943 
1 1 1    0   10   25 o   33.480   3.3358   12.859   5.4809   54.101   3.8038 -41.24226 6.671518 
1 1 1    0   10   26 o   29.710   3.6204   17.061   6.1409   42.358   3.8366 -25.29649 7.240847 
1 1 1    0   10   27 o   60.302   3.2532   58.668   4.6596   61.936   4.5410 -3.267891 6.506336 
1 1 1    0   10   28 o   40.078   3.3182   43.670   4.5694   36.485   4.8127 7.184834 6.636395 
1 1 1    0   10   29 o   17.246   4.1830   13.626   5.8440   20.866   5.9865 -7.240235 8.366039 
1 1 1    0   10   30 o   17.635   4.2365   16.335   5.8049   18.934   6.1721 -2.598751 8.473001 
1 1 1    0   10   31 o   19.273   3.9975   14.232   5.6918   24.315   5.6147 -10.08291 7.995083 
1 1 1    0   10   32 o   33.439   3.5589   29.808   5.3941   37.070   4.6441 -7.262362 7.117848 
1 1 1    0   10   33 o   20.291   4.3049   15.316   6.2252   25.266   5.9478 -9.950213 8.609856 
1 1 1    0   10   34 o   13.510   4.1279   14.976   6.1637   12.043   5.4923 2.932570 8.255705 
1 1 1    0   11    0 o  224.277   6.6250  223.134   9.1219  225.420   9.6100 -2.285980 13.24998 
1 1 1    0   11    1 o  305.664   9.3757  317.015   14.694  294.312   11.649 22.70294 18.75137 
1 1 1    0   11    2 o   87.033   2.4472   86.065   2.6896   88.001   4.0892 -1.936562 4.894465 
1 1 1    0   11    3 o  205.446   5.4944  205.446   5.4944  ?   ?       ?      ? 
1 1 1    0   11    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11    5 o  290.895   7.3199  300.308   9.4971  281.482   11.141 18.82520 14.63977 
1 1 1    0   11    6 o  157.320   3.2039  152.965   4.4379  161.676   4.6223 -8.711624 6.407838 
1 1 1    0   11    7 o  213.525   4.2042  213.137   5.9304  213.913   5.9609 -0.7765656 8.408482 
1 1 1    0   11    8 o  423.929   14.045  428.552   18.570  419.306   21.075 9.246460 28.08931 
1 1 1    0   11    9 o  195.683   4.6423  195.491   5.9476  195.875   7.1295 -0.3836670 9.284560 
1 1 1    0   11   10 o  412.015   19.873  412.015   19.873  ?   ?       ?      ? 
1 1 1    0   11   11 o  124.412   3.1214  128.358   3.6951  120.466   5.0317 7.891457 6.242700 
1 1 1    0   11   12 o  173.714   4.1784  176.788   4.7088  170.639   6.9038 6.149399 8.356767 
1 1 1    0   11   13 o   41.850   2.0080   35.397   2.9751   48.304   2.6977 -12.90618 4.016080 
1 1 1    0   11   14 o   28.348   2.6496   15.127   4.8144   41.568   2.2143 -26.44156 5.299219 
1 1 1    0   11   15 o  125.791   4.1781   96.414   6.7267  155.169   4.9577 -58.75469 8.356256 
1 1 1    0   11   16 o  131.804   3.6117  130.504   4.9711  133.104   5.2407 -2.600098 7.223359 
1 1 1    0   11   17 o  138.706   4.9469  147.827   6.0056  129.585   7.8625 18.24170 9.893753 
1 1 1    0   11   18 o   77.737   5.1430   32.223   9.2252  123.252   4.5493 -91.02884 10.28594 
1 1 1    0   11   19 o   25.346   2.7918   28.201   3.3413   22.491   4.4736 5.710247 5.583667 
1 1 1    0   11   20 o   67.430   2.3825   66.929   3.3835   67.931   3.3552 -1.001839 4.764987 
1 1 1    0   11   21 o   29.982   3.0599   13.009   5.2532   46.955   3.1395 -33.94613 6.119884 
1 1 1    0   11   22 o   49.005   3.7559   15.554   6.4524   82.457   3.8463 -66.90301 7.511883 
1 1 1    0   11   23 o   75.688   3.1743   78.229   4.4872   73.146   4.4909 5.083107 6.348510 
1 1 1    0   11   24 o   41.624   3.1203   39.861   5.0788   43.387   3.6265 -3.526722 6.240675 
1 1 1    0   11   25 o   30.249   3.0088   12.032   5.2252   48.467   2.9848 -36.43536 6.017585 
1 1 1    0   11   26 o   63.858   4.8361   19.956   8.1459  107.761   5.2149 -87.80473 9.672166 
1 1 1    0   11   27 o   25.766   3.6532   16.557   6.2541   34.976   3.7775 -18.41959 7.306408 
1 1 1    0   11   28 o   46.704   3.1451   48.602   4.1831   44.806   4.6975 3.795715 6.290102 
1 1 1    0   11   29 o   42.650   3.3690   43.347   4.9538   41.952   4.5675 1.395355 6.738062 
1 1 1    0   11   30 o   24.236   3.7578   13.974   5.9825   34.497   4.5489 -20.52311 7.515531 
1 1 1    0   11   31 o   20.044   4.9098   20.227   7.4821   19.860   6.3594 0.3670807 9.819579 
1 1 1    0   11   32 o   27.249   3.5442   12.391   5.4978   42.107   4.4745 -29.71586 7.088476 
1 1 1    0   11   33 o   12.545   3.8162   14.295   5.7393   10.795   5.0312 3.500134 7.632308 
1 1 1    0   11   34 o   19.806   4.3284   12.931   5.6350   26.681   6.5718 -13.74930 8.656874 
1 1 1    0   12    0 o  337.253   11.774  333.224   16.309  341.281   16.985 -8.056824 23.54767 
1 1 1    0   12    1 o  204.287   6.4276  202.582   9.4546  205.992   8.7103 -3.409592 12.85529 
1 1 1    0   12    2 o  191.502   5.2393  185.700   5.2167  197.303   9.0878 -11.60266 10.47864 
1 1 1    0   12    3 o  184.341   4.5979  189.870   5.4306  178.812   7.4211 11.05885 9.195879 
1 1 1    0   12    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   12    5 o  223.570   5.2334  226.166   6.8091  220.974   7.9491 5.192047 10.46673 
1 1 1    0   12    6 o  338.580   9.7307  338.672   14.144  338.487   13.367 0.1847839 19.46148 
1 1 1    0   12    7 f  108.219   2.2947  107.995   3.3675  108.443   3.1183 -0.4480515 4.589487 
1 1 1    0   12    8 o  165.417   4.0541  158.260   6.2105  172.575   5.2127 -14.31483 8.108212 
1 1 1    0   12    9 o   13.968   2.7132   12.738   3.8196   15.198   3.8545 -2.460550 5.426453 
1 1 1    0   12   10 o   80.685   2.2440   88.078   2.5378   73.292   3.7016 14.78574 4.488005 
1 1 1    0   12   11 o  272.609   7.9360  270.661   12.967  274.557   9.1524 -3.895874 15.87206 
1 1 1    0   12   12 o  239.273   6.1195  256.474   6.9111  222.071   10.101 34.40230 12.23892 
1 1 1    0   12   13 o   24.200   1.7525   23.155   2.2436   25.246   2.6928 -2.090544 3.504956 
1 1 1    0   12   14 o  119.163   2.9230  116.253   3.3840  122.073   4.7669 -5.820358 5.845906 
1 1 1    0   12   15 o   37.570   2.9193   12.682   5.1437   62.457   2.7628 -49.77573 5.838658 
1 1 1    0   12   16 o   96.928   3.5985   83.296   5.1072  110.560   5.0709 -27.26456 7.197027 
1 1 1    0   12   17 o   70.515   2.1580   71.546   2.9704   69.485   3.1312 2.061356 4.316008 
1 1 1    0   12   18 o   24.282   2.6104   9.5406   4.3516   39.024   2.8845 -29.48358 5.220835 
1 1 1    0   12   19 o  152.684   4.5775  152.093   6.2686  153.275   6.6721 -1.182068 9.154923 
1 1 1    0   12   20 f   84.122   5.8742   39.050   9.4446  129.194   6.9876 -90.14413 11.74847 
1 1 1    0   12   21 o   55.663   4.0882   16.262   6.7396   95.064   4.6295 -78.80176 8.176424 
1 1 1    0   12   22 o   18.239   3.9275   19.281   5.7242   17.197   5.3791 2.084646 7.855050 
1 1 1    0   12   23 o   48.441   2.5814   47.890   3.4663   48.992   3.8261 -1.101955 5.162819 
1 1 1    0   12   24 o   14.809   3.9610   17.516   5.9213   12.101   5.2626 5.414328 7.921921 
1 1 1    0   12   25 o   17.867   3.9855   14.123   5.4884   21.612   5.7806 -7.488094 7.971085 
1 1 1    0   12   26 o   57.276   2.8494   56.726   4.0405   57.826   4.0188 -1.099354 5.698832 
1 1 1    0   12   27 o   29.570   4.1867   32.876   5.8735   26.264   5.9680 6.611864 8.373484 
1 1 1    0   12   28 o   50.661   4.2834   17.290   7.0847   84.033   4.8163 -66.74294 8.566783 
1 1 1    0   12   29 o   14.385   3.9455   10.734   5.0676   18.036   6.0487 -7.302388 7.891005 
1 1 1    0   12   30 o   30.182   4.3505   31.155   6.3604   29.209   5.9376 1.946022 8.701070 
1 1 1    0   12   31 o   18.722   4.4141   13.666   6.0470   23.777   6.4319 -10.11087 8.828103 
1 1 1    0   12   32 o   27.723   4.4287   21.355   7.4124   34.092   4.8487 -12.73743 8.857429 
1 1 1    0   12   33 o   26.680   5.6248   24.499   9.4656   28.861   6.0792 -4.361996 11.24970 
1 1 1    0   12   34 o   31.483   4.0998   13.687   5.9045   49.279   5.6894 -35.59155 8.199518 
1 1 1    0   13    0 o  178.414   4.4703  178.691   6.2057  178.137   6.4362 0.5543518 8.940701 
1 1 1    0   13    1 o  194.263   5.6112  198.542   8.5927  189.984   7.2186 8.557465 11.22245 
1 1 1    0   13    2 o  129.968   3.2595  132.224   4.2006  127.712   4.9851 4.512276 6.518902 
1 1 1    0   13    3 o   69.088   1.7745   67.707   2.1573   70.470   2.8180 -2.762474 3.548956 
1 1 1    0   13    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13    6 o  137.056   3.6223  128.741   4.0984  145.370   5.9739 -16.62874 7.244659 
1 1 1    0   13    7 o  164.166   4.7040  164.324   4.8074  164.007   8.0870 0.3177338 9.407997 
1 1 1    0   13    8 o   72.607   1.5520   72.479   2.3638   72.735   2.0118 -0.2562561 3.104037 
1 1 1    0   13    9 o   48.911   1.5472   50.898   1.8198   46.924   2.5028 3.973499 3.094453 
1 1 1    0   13   10 o   75.330   1.9611   75.526   2.4398   75.135   3.0709 0.3909607 3.922112 
1 1 1    0   13   11 o  182.624   5.6344  182.193   8.7159  183.054   7.1427 -0.8608398 11.26878 
1 1 1    0   13   12 o  114.111   3.4061  122.868   4.8907  105.353   4.7420 17.51523 6.812139 
1 1 1    0   13   13 o  104.911   2.9306  103.865   4.7783  105.957   3.3943 -2.092186 5.861165 
1 1 1    0   13   14 o  155.506   3.5410  147.327   4.5266  163.686   5.4465 -16.35870 7.081963 
1 1 1    0   13   15 o   82.223   2.2847   81.868   2.5669   82.577   3.7803 -0.7087784 4.569409 
1 1 1    0   13   16 o  192.709   5.4066  212.430   6.9946  172.989   8.2463 39.44060 10.81321 
1 1 1    0   13   17 o   45.808   3.3389   21.160   6.0471   70.457   2.8329 -49.29634 6.677779 
1 1 1    0   13   18 o   70.927   3.3028   70.927   3.3028  ?   ?       ?      ? 
1 1 1    0   13   19 o  116.722   7.7888   46.797   14.296  186.647   6.1885 -139.8504 15.57763 
1 1 1    0   13   20 o  152.344   5.4013  161.435   6.2465  143.252   8.8135 18.18262 10.80265 
1 1 1    0   13   21 o   56.010   2.5994   59.115   3.7330   52.906   3.6182 6.209366 5.198741 
1 1 1    0   13   22 o   19.849   3.9284   19.298   5.8104   20.401   5.2884 -1.103436 7.856705 
1 1 1    0   13   23 o   18.818   3.6279   11.631   5.1416   26.005   5.1195 -14.37403 7.255758 
1 1 1    0   13   24 o   44.791   3.6419   13.237   5.9265   76.345   4.2344 -63.10799 7.283801 
1 1 1    0   13   25 o   59.232   4.8539   18.069   7.6168  100.395   6.0187 -82.32600 9.707768 
1 1 1    0   13   26 o   29.853   3.5100   13.732   5.7040   45.974   4.0918 -32.24194 7.019924 
1 1 1    0   13   27 o   55.620   4.2457   29.714   6.9879   81.525   4.8243 -51.81089 8.491462 
1 1 1    0   13   28 o   18.072   4.3707   17.684   6.2749   18.461   6.0858 -0.7775269 8.741367 
1 1 1    0   13   29 o   35.024   3.4214   40.075   4.2475   29.973   5.3648 10.10130 6.842723 
1 1 1    0   13   30 o   19.119   4.5402   15.080   6.4506   23.158   6.3909 -8.077966 9.080383 
1 1 1    0   13   31 o   26.876   4.0210   16.691   6.6903   37.061   4.4626 -20.36983 8.042060 
1 1 1    0   13   32 o   20.114   4.8435   22.438   7.4663   17.791   6.1719 4.647579 9.687014 
1 1 1    0   13   33 f   14.938   4.4813   15.397   6.6090   14.479   6.0538 0.9178495 8.962547 
1 1 1    0   13   34 o   22.913   5.6788   20.055   7.4391   25.771   8.5822 -5.716246 11.35756 
1 1 1    0   14    0 o   80.008   2.7223   80.146   3.6799   79.869   4.0126 0.2762909 5.444547 
1 1 1    0   14    1 o   89.944   2.9540   89.545   3.8722   90.343   4.4622 -0.7978745 5.908072 
1 1 1    0   14    2 o  186.692   4.3888  187.857   5.3654  185.528   6.9468 2.329330 8.777587 
1 1 1    0   14    3 o   75.801   2.1171   76.527   2.3277   75.074   3.5369 1.452965 4.234150 
1 1 1    0   14    4 f  108.352   2.9612  108.352   2.9612  ?   ?       ?      ? 
1 1 1    0   14    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14    6 o   71.294   1.8477   72.480   2.2791   70.107   2.9089 2.372131 3.695430 
1 1 1    0   14    7 o   82.683   2.1838   84.246   2.5793   81.121   3.5246 3.124809 4.367513 
1 1 1    0   14    8 o  138.908   3.1839  140.679   3.6552  137.138   5.2142 3.541306 6.367776 
1 1 1    0   14    9 o   64.889   1.7494   67.300   2.2131   62.477   2.7100 4.823532 3.498820 
1 1 1    0   14   10 o   49.650   1.5160   49.517   1.7716   49.782   2.4606 -0.2649345 3.032012 
1 1 1    0   14   11 o   58.357   1.8558   63.302   1.9826   53.412   3.1377 9.890606 3.711591 
1 1 1    0   14   12 f  146.852   3.9355  149.661   4.4925  144.043   6.4629 5.617935 7.870935 
1 1 1    0   14   13 o   71.853   2.1325   69.122   3.0079   74.584   3.0236 -5.461807 4.264947 
1 1 1    0   14   14 o   28.090   1.7815   28.093   2.1067   28.087   2.8735 0.6164551E-02 3.563040 
1 1 1    0   14   15 o   64.482   2.0032   64.518   2.4422   64.446   3.1759 0.7164001E-01 4.006328 
1 1 1    0   14   16 o   51.682   2.0276   51.779   3.0040   51.585   2.7241 0.1939812 4.055199 
1 1 1    0   14   17 o   79.328   2.3722   78.014   2.7309   80.641   3.8796 -2.627251 4.744397 
1 1 1    0   14   18 o   39.420   2.7365   39.821   3.7128   39.018   4.0209 0.8031616 5.472915 
1 1 1    0   14   19 o   32.643   2.3795   31.215   3.5938   34.072   3.1197 -2.856548 4.759023 
1 1 1    0   14   20 o   41.092   3.1375   25.837   5.4733   56.347   3.0691 -30.51035 6.275054 
1 1 1    0   14   21 o   37.959   2.6725   37.135   4.0198   38.783   3.5230 -1.647591 5.345061 
1 1 1    0   14   22 o   45.283   2.6701   46.864   3.6853   43.703   3.8647 3.161320 5.340176 
1 1 1    0   14   23 o  108.897   3.9975  108.711   5.1451  109.084   6.1194 -0.3736801 7.994935 
1 1 1    0   14   24 o   53.320   2.6359   58.548   3.2953   48.091   4.1151 10.45675 5.271871 
1 1 1    0   14   25 o   87.510   3.2895   88.026   4.2816   86.994   4.9951 1.031235 6.579012 
1 1 1    0   14   26 o   90.054   4.0508   92.324   4.7459   87.784   6.5660 4.540367 8.101611 
1 1 1    0   14   27 o   62.689   2.9303   63.915   3.8520   61.464   4.4170 2.451096 5.860675 
1 1 1    0   14   28 o   49.565   2.8727   51.361   4.0840   47.768   4.0410 3.593777 5.745338 
1 1 1    0   14   29 o   31.152   3.5757   14.055   6.0138   48.250   3.8702 -34.19499 7.151492 
1 1 1    0   14   30 f   34.501   3.8819   17.531   6.7181   51.470   3.8915 -33.93919 7.763820 
1 1 1    0   14   31 o   16.953   4.6031   19.978   7.1056   13.928   5.8537 6.050478 9.206286 
1 1 1    0   14   32 o   24.476   4.1948   16.458   6.8154   32.494   4.8924 -16.03621 8.389608 
1 1 1    0   14   33 o   19.937   4.5016   14.113   6.3574   25.761   6.3749 -11.64808 9.003114 
1 1 1    0   15    0 o  104.243   3.1749  101.523   4.0100  106.963   4.9235 -5.439331 6.349865 
1 1 1    0   15    1 o  154.916   4.5341  158.780   6.7541  151.052   6.0511 7.727966 9.068226 
1 1 1    0   15    2 o   86.410   2.4550   89.067   2.5956   83.754   4.1677 5.312973 4.909924 
1 1 1    0   15    3 o   82.748   2.2157   82.279   2.8337   83.216   3.4070 -0.9368820 4.431451 
1 1 1    0   15    4 o  103.674   2.8819   99.461   2.9579  107.887   4.9470 -8.426727 5.763796 
1 1 1    0   15    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   15    6 o  119.023   3.4419  121.050   3.6032  116.997   5.8655 4.053192 6.883874 
1 1 1    0   15    7 o   55.899   1.6801   55.583   2.0715   56.216   2.6458 -0.6327400 3.360263 
1 1 1    0   15    8 o   92.939   2.2442   93.929   2.4725   91.950   3.7460 1.978851 4.488388 
1 1 1    0   15    9 o   89.961   2.7572   89.961   2.7572  ?   ?       ?      ? 
1 1 1    0   15   10 o   64.162   1.8901   64.087   2.2566   64.236   3.0329 -0.1487427 3.780295 
1 1 1    0   15   11 o  134.082   3.3608  130.521   3.8846  137.643   5.4854 -7.121704 6.721590 
1 1 1    0   15   12 o  174.647   4.7482  177.402   5.3229  171.892   7.8645 5.510635 9.496460 
1 1 1    0   15   13 o  135.533   3.3585  135.415   3.9486  135.650   5.4337 -0.2353668 6.716910 
1 1 1    0   15   14 o   62.574   2.0896   61.403   3.1807   63.744   2.7107 -2.341091 4.179104 
1 1 1    0   15   15 o  104.060   3.0307  103.947   3.1997  104.174   5.1480 -0.2268219 6.061405 
1 1 1    0   15   16 o   55.512   1.7737   52.570   2.3293   58.454   2.6756 -5.883400 3.547476 
1 1 1    0   15   17 o  140.323   4.2462  155.469   4.2458  125.178   7.3549 30.29077 8.492443 
1 1 1    0   15   18 o   45.582   2.2970   45.654   3.4831   45.509   2.9954 0.1450386 4.593997 
1 1 1    0   15   19 o   25.541   2.6037   25.729   3.1326   25.353   4.1599 0.3763657 5.207498 
1 1 1    0   15   20 o   88.041   4.1443   88.041   4.1443  ?   ?       ?      ? 
1 1 1    0   15   21 o   67.573   5.1574   25.576   8.8801  109.569   5.2479 -83.99281 10.31486 
1 1 1    0   15   22 o   23.685   3.3667   17.778   5.2583   29.591   4.2057 -11.81361 6.733362 
1 1 1    0   15   23 o   36.340   2.7461   36.091   4.0480   36.589   3.7119 -0.4981956 5.492258 
1 1 1    0   15   24 o   29.973   3.2739   29.320   4.8409   30.626   4.4091 -1.305599 6.547829 
1 1 1    0   15   25 o   15.203   4.0858   14.146   5.8511   16.260   5.7044 -2.114556 8.171617 
1 1 1    0   15   26 o   13.834   3.9871   14.352   5.8387   13.316   5.4311 1.036727 7.974219 
1 1 1    0   15   27 o   55.816   2.8392   58.424   4.3546   53.207   3.6444 5.217361 5.678370 
1 1 1    0   15   28 o   47.233   4.0364   19.625   7.3383   74.840   3.3648 -55.21490 8.072901 
1 1 1    0   15   29 o   34.534   3.4487   13.561   6.0616   55.507   3.2911 -41.94656 6.897442 
1 1 1    0   15   30 o   30.716   4.0340   24.113   6.8384   37.319   4.2812 -13.20537 8.067938 
1 1 1    0   15   31 f   13.907   4.1001   15.259   6.1318   12.555   5.4447 2.703629 8.200223 
1 1 1    0   15   32 o   25.212   3.5592   12.449   5.6449   37.976   4.3369 -25.52708 7.118483 
1 1 1    0   15   33 o   14.235   4.1699   12.818   5.9024   15.653   5.8919 -2.834335 8.339859 
1 1 1    0   16    0 o   93.949   2.7982   93.677   3.9013   94.221   4.0123 -0.5437927 5.596317 
1 1 1    0   16    1 o   45.179   2.2187   46.378   3.1978   43.981   3.0765 2.397415 4.437403 
1 1 1    0   16    2 o  136.926   3.8091  135.423   3.9225  138.429   6.5309 -3.006409 7.618291 
1 1 1    0   16    3 o   37.825   1.8742   37.713   1.8555   37.936   3.2569 -0.2231178 3.748340 
1 1 1    0   16    4 o   57.569   1.9494   55.560   2.2522   59.578   3.1824 -4.017464 3.898743 
1 1 1    0   16    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   16    7 o  162.833   4.1366  153.151   4.6739  172.514   6.8264 -19.36371 8.273109 
1 1 1    0   16    8 o  131.692   3.6985  130.692   3.7728  132.692   6.3625 -1.999908 7.396986 
1 1 1    0   16    9 o   48.021   1.8926   48.948   1.9662   47.094   3.2345 1.853519 3.785261 
1 1 1    0   16   10 o   80.809   2.6036   77.199   2.8906   84.418   4.3311 -7.219261 5.207166 
1 1 1    0   16   11 o   33.613   1.8316   33.287   2.1861   33.938   2.9393 -0.6514893 3.663106 
1 1 1    0   16   12 o   58.059   1.8292   56.742   2.1422   59.375   2.9657 -2.633018 3.658483 
1 1 1    0   16   13 o   21.021   2.3622   19.109   2.9831   22.933   3.6635 -3.823639 4.724438 
1 1 1    0   16   14 o   67.352   1.9513   67.099   2.3612   67.606   3.1072 -0.5075607 3.902576 
1 1 1    0   16   15 o  122.279   3.5554  112.008   4.1493  132.550   5.7747 -20.54213 7.110825 
1 1 1    0   16   16 o   93.187   2.8720   92.871   2.9460   93.502   4.9310 -0.6306076 5.743999 
1 1 1    0   16   17 o   93.851   2.6977   91.050   3.1572   96.651   4.3753 -5.600761 5.395483 
1 1 1    0   16   18 f  104.391   2.8818  111.552   3.0621   97.229   4.8829 14.32363 5.763617 
1 1 1    0   16   19 o  117.520   3.5811  115.895   3.9090  119.145   6.0014 -3.250252 7.162177 
1 1 1    0   16   20 o  139.618   4.0806  138.225   4.5350  141.010   6.7852 -2.785217 8.161173 
1 1 1    0   16   21 o   84.758   2.8414   86.061   3.6020   83.454   4.3954 2.606224 5.682798 
1 1 1    0   16   22 o   42.314   3.4168   15.058   6.3041   69.570   2.6375 -54.51199 6.833569 
1 1 1    0   16   23 o   62.012   2.7482   68.878   3.4777   55.146   4.2564 13.73156 5.496477 
1 1 1    0   16   24 o   52.010   2.5214   49.201   4.0860   54.819   2.9554 -5.617290 5.042735 
1 1 1    0   16   25 o   21.331   4.1802   18.864   6.4277   23.798   5.3463 -4.934658 8.360479 
1 1 1    0   16   26 o   31.893   3.2882   31.452   4.8060   32.334   4.4891 -0.8817158 6.576408 
1 1 1    0   16   27 o   45.131   3.8967   21.593   6.9660   68.668   3.4945 -47.07435 7.793395 
1 1 1    0   16   28 o   26.109   4.1870   14.059   6.0537   38.159   5.7858 -24.10011 8.373941 
1 1 1    0   16   29 o   30.211   3.5677   14.685   6.2236   45.737   3.4902 -31.05214 7.135400 
1 1 1    0   16   30 f   16.625   4.1208   15.300   6.1386   17.950   5.4994 -2.649904 8.241657 
1 1 1    0   16   31 o   19.399   4.4158   22.243   6.7021   16.555   5.7515 5.688120 8.831626 
1 1 1    0   16   32 o   13.817   4.1417   14.330   6.1659   13.304   5.5315 1.025653 8.283455 
1 1 1    0   16   33 o   12.707   3.9455   10.552   5.0811   14.862   6.0375 -4.309473 7.891076 
1 1 1    0   17    0 o   77.108   2.6537   77.985   3.6218   76.231   3.8794 1.754272 5.307332 
1 1 1    0   17    1 o   43.365   1.9623   44.588   2.8859   42.142   2.6598 2.446461 3.924652 
1 1 1    0   17    2 f  128.289   3.6768  128.434   3.8109  128.144   6.2891 0.2895813 7.353601 
1 1 1    0   17    3 o   79.642   2.1685   80.036   2.3105   79.249   3.6703 0.7871628 4.336988 
1 1 1    0   17    4 o  105.446   2.9277  105.168   3.0336  105.723   5.0083 -0.5547562 5.855419 
1 1 1    0   17    5 o  113.651   3.1941  113.651   3.1941  ?   ?       ?      ? 
1 1 1    0   17    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    7 o  111.366   2.7388  112.438   3.3935  110.294   4.2998 2.143471 5.477582 
1 1 1    0   17    8 o   11.450   3.1982   8.6157   3.5587   14.285   5.3150 -5.669377 6.396358 
1 1 1    0   17    9 o  108.461   2.7817  109.583   3.1358  107.340   4.5954 2.242744 5.563390 
1 1 1    0   17   10 o  149.762   4.1394  149.762   4.1394  ?   ?       ?      ? 
1 1 1    0   17   11 o   59.214   1.8662   58.913   2.1624   59.515   3.0422 -0.6023445 3.732419 
1 1 1    0   17   12 o   38.330   1.8438   38.351   2.2907   38.309   2.8898 0.4153824E-01 3.687552 
1 1 1    0   17   13 o   32.614   1.9957   35.095   2.3799   30.133   3.2043 4.961559 3.991448 
1 1 1    0   17   14 o   53.634   2.2723   59.685   2.7877   47.584   3.5892 12.10116 4.544600 
1 1 1    0   17   15 o   56.220   1.8554   57.502   2.1845   54.939   2.9997 2.563316 3.710869 
1 1 1    0   17   16 o   64.306   2.4701   62.456   2.4703   66.157   4.2783 -3.700932 4.940229 
1 1 1    0   17   17 o  103.176   3.8603  119.908   3.1779   86.444   7.0362 33.46336 7.720528 
1 1 1    0   17   18 f  163.130   4.9436  164.163   5.1806  162.096   8.4213 2.067520 9.887179 
1 1 1    0   17   19 f   46.874   2.1284   46.746   2.2630   47.003   3.6054 -0.2569237 4.256776 
1 1 1    0   17   20 o   77.546   2.5749   78.472   3.5517   76.621   3.7290 1.850426 5.149780 
1 1 1    0   17   21 o   57.053   2.4113   58.483   2.5194   55.623   4.1123 2.860279 4.822636 
1 1 1    0   17   22 o   61.630   2.3954   62.277   2.8758   60.983   3.8316 1.293945 4.790751 
1 1 1    0   17   23 o   44.172   2.2465   44.181   2.4265   44.163   3.7814 0.1863861E-01 4.492961 
1 1 1    0   17   24 o   64.868   2.6317   65.832   2.8440   63.904   4.4289 1.928455 5.263375 
1 1 1    0   17   25 o   65.843   3.2952   67.277   4.1220   64.408   5.1423 2.868965 6.590425 
1 1 1    0   17   26 o   99.355   3.4876   99.500   4.9390   99.210   4.9255 0.2892990 6.975246 
1 1 1    0   17   27 o   14.825   4.4246   18.324   7.3076   11.327   4.9909 6.996335 8.849293 
1 1 1    0   17   28 o   23.988   3.3492   11.086   5.2346   36.889   4.1795 -25.80317 6.698432 
1 1 1    0   17   29 o   13.384   3.9614   12.942   5.7328   13.825   5.4688 -0.8830986 7.922886 
1 1 1    0   17   30 o   20.554   4.3109   20.396   6.1650   20.712   6.0274 -0.3162231 8.621848 
1 1 1    0   17   31 o   40.163   3.1302   41.816   4.4077   38.509   4.4457 3.307545 6.260356 
1 1 1    0   17   32 o   12.478   3.9402   13.735   6.0757   11.220   5.0186 2.514844 7.880372 
1 1 1    0   18    0 o  132.423   4.0177  131.373   5.8772  133.473   5.4797 -2.100586 8.035446 
1 1 1    0   18    1 o   41.213   1.9243   38.096   2.2323   44.330   3.1350 -6.234119 3.848534 
1 1 1    0   18    2 o  124.890   3.1810  121.701   3.7415  128.079   5.1456 -6.377953 6.362068 
1 1 1    0   18    3 o   56.646   1.9897   57.278   2.1520   56.013   3.3473 1.265259 3.979358 
1 1 1    0   18    4 o   67.078   1.9003   67.486   2.3678   66.671   2.9729 0.8153839 3.800585 
1 1 1    0   18    5 o  174.004   4.9502  172.359   5.2599  175.648   8.3875 -3.289047 9.900326 
1 1 1    0   18    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   18    7 o   62.546   2.0800   62.217   2.2715   62.876   3.4852 -0.6590767 4.160053 
1 1 1    0   18    8 o   60.780   1.8502   62.051   2.1024   59.509   3.0451 2.542248 3.700386 
1 1 1    0   18    9 o   94.145   2.4744   89.407   2.8206   98.882   4.0664 -9.474586 4.948894 
1 1 1    0   18   10 o  109.672   3.1646  109.672   3.1646  ?   ?       ?      ? 
1 1 1    0   18   11 o  112.364   3.3283  112.364   3.3283  ?   ?       ?      ? 
1 1 1    0   18   12 o   59.990   2.1206   61.706   2.2465   58.275   3.5974 3.431309 4.241228 
1 1 1    0   18   13 o   28.293   2.3374   29.157   2.6991   27.429   3.8169 1.727491 4.674794 
1 1 1    0   18   14 o   48.446   2.1282   48.305   2.1915   48.587   3.6488 -0.2819366 4.256356 
1 1 1    0   18   15 o  119.562   3.3505  117.610   3.9174  121.513   5.4367 -3.902779 6.700985 
1 1 1    0   18   16 f  152.233   4.6391  158.663   4.4559  145.803   8.1382 12.86064 9.278202 
1 1 1    0   18   17 o   22.542   3.1030   28.731   3.0259   16.354   5.4183 12.37635 6.205938 
1 1 1    0   18   18 o   49.750   2.2177   48.952   3.0962   50.548   3.1760 -1.596786 4.435472 
1 1 1    0   18   19 o   37.605   2.2988   36.523   2.7555   38.687   3.6804 -2.163528 4.597649 
1 1 1    0   18   20 o   49.510   2.1559   51.178   2.2933   47.842   3.6514 3.336250 4.311804 
1 1 1    0   18   21 o   70.875   2.3132   73.722   2.4649   68.028   3.9152 5.693542 4.626453 
1 1 1    0   18   22 o   57.270   2.0321   57.792   2.3710   56.749   3.3009 1.042992 4.064195 
1 1 1    0   18   23 o   34.349   2.5083   39.098   2.5047   29.600   4.3465 9.497768 5.016564 
1 1 1    0   18   24 f   53.147   2.2262   50.848   2.5227   55.446   3.6687 -4.598846 4.452405 
1 1 1    0   18   25 o   12.975   3.7990   12.108   5.0436   13.843   5.6826 -1.735318 7.598008 
1 1 1    0   18   26 o   20.111   3.9354   21.719   5.3604   18.503   5.7632 3.216181 7.870722 
1 1 1    0   18   27 o   27.181   3.7935   27.122   5.7741   27.240   4.9216 -0.1177254 7.587007 
1 1 1    0   18   28 o   26.228   4.2189   25.377   6.5900   27.079   5.2697 -1.702095 8.437872 
1 1 1    0   18   29 o   19.494   3.9393   12.788   5.7406   26.200   5.3961 -13.41146 7.878608 
1 1 1    0   18   30 o   30.361   3.7765   15.223   6.4674   45.499   3.9014 -30.27575 7.553024 
1 1 1    0   18   31 o   35.068   3.6850   33.683   5.4976   36.452   4.9085 -2.769333 7.370005 
1 1 1    0   18   32 f   20.528   4.3698   16.719   6.7902   24.337   5.5020 -7.618172 8.739502 
1 1 1    0   19    0 o  126.258   4.1080  124.170   5.5824  128.347   6.0283 -4.176765 8.216058 
1 1 1    0   19    1 o   79.158   2.1556   79.214   2.6351   79.103   3.4121 0.1105652 4.311206 
1 1 1    0   19    2 f   43.954   1.7644   42.546   2.2559   45.363   2.7136 -2.816959 3.528802 
1 1 1    0   19    3 o   46.212   1.7474   47.861   2.0181   44.563   2.8533 3.297501 3.494871 
1 1 1    0   19    4 o   93.425   2.3850   95.006   2.7699   91.843   3.8834 3.163261 4.770072 
1 1 1    0   19    5 o   94.836   2.7561   95.227   2.9799   94.445   4.6373 0.7812958 5.512197 
1 1 1    0   19    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   19    8 o  170.954   3.9220  172.001   4.7625  169.906   6.2327 2.095963 7.844027 
1 1 1    0   19    9 o   70.196   1.9605   69.300   2.3243   71.093   3.1579 -1.793892 3.921026 
1 1 1    0   19   10 o  136.951   3.7297  136.951   3.7297  ?   ?       ?      ? 
1 1 1    0   19   11 o  100.951   3.0861  100.951   3.0861  ?   ?       ?      ? 
1 1 1    0   19   12 o   98.986   3.0515   98.986   3.0515  ?   ?       ?      ? 
1 1 1    0   19   13 o   40.782   2.1727   43.268   2.2132   38.296   3.7395 4.971783 4.345360 
1 1 1    0   19   14 o   91.417   2.6157   90.036   2.8986   92.797   4.3550 -2.760887 5.231458 
1 1 1    0   19   15 o   47.009   1.9295   46.477   2.1210   47.540   3.2237 -1.062622 3.858912 
1 1 1    0   19   16 o   63.301   2.2281   66.559   2.2648   60.042   3.8377 6.517220 4.456153 
1 1 1    0   19   17 o   94.292   3.2143   96.075   3.1377   92.509   5.6108 3.565857 6.428514 
1 1 1    0   19   18 o   14.766   3.6072   14.074   4.7159   15.457   5.4596 -1.383168 7.214405 
1 1 1    0   19   19 o   30.251   2.5287   28.875   3.1560   31.627   3.9518 -2.751713 5.057338 
1 1 1    0   19   20 o   22.186   3.1233   13.644   4.7380   30.727   4.0708 -17.08304 6.246617 
1 1 1    0   19   21 o   22.061   3.3027   20.625   4.0190   23.497   5.2421 -2.871944 6.605484 
1 1 1    0   19   22 o   52.405   2.2816   56.815   2.7081   47.994   3.6726 8.821075 4.563104 
1 1 1    0   19   23 o   67.029   2.6409   71.536   3.5128   62.521   3.9443 9.014729 5.281791 
1 1 1    0   19   24 o   58.208   3.0188   59.828   4.9305   56.587   3.4846 3.241100 6.037608 
1 1 1    0   19   25 o   16.552   4.0199   17.198   5.6324   15.906   5.7370 1.292215 8.039744 
1 1 1    0   19   26 o   16.782   3.7846   13.340   5.3644   20.223   5.3400 -6.882978 7.569180 
1 1 1    0   19   27 o   39.778   2.6906   31.129   4.2662   48.426   3.2798 -17.29728 5.381193 
1 1 1    0   19   28 o   37.822   2.4290   38.103   2.9805   37.541   3.8362 0.5627747 4.857941 
1 1 1    0   19   29 f   36.154   3.3027   42.844   3.4988   29.465   5.6027 13.37997 6.605427 
1 1 1    0   19   30 o   25.410   3.8550   23.820   5.8855   27.000   4.9805 -3.179600 7.710032 
1 1 1    0   19   31 f   33.710   3.6594   14.814   6.5126   52.606   3.3394 -37.79181 7.318841 
1 1 1    0   20    0 o   69.063   2.5131   69.434   3.5229   68.691   3.5851 0.7428513 5.026289 
1 1 1    0   20    1 o   56.473   1.9411   54.840   2.1731   58.107   3.2171 -3.267879 3.882277 
1 1 1    0   20    2 o   28.443   2.5805   27.707   2.9849   29.178   4.2102 -1.471647 5.160917 
1 1 1    0   20    3 o  108.595   2.8073  107.938   3.2395  109.253   4.5859 -1.314964 5.614695 
1 1 1    0   20    4 o   25.870   2.6310   23.128   3.2207   28.611   4.1613 -5.483130 5.262074 
1 1 1    0   20    5 o   44.510   2.0386   44.401   2.3547   44.619   3.3286 -0.2177696 4.077274 
1 1 1    0   20    6 o   66.426   2.3092   66.426   2.3092  ?   ?       ?      ? 
1 1 1    0   20    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   20    8 o   80.954   2.3179   80.492   2.6436   81.415   3.8081 -0.9226379 4.635807 
1 1 1    0   20    9 o   18.295   3.3181   21.913   3.4748   14.677   5.6537 7.236156 6.636178 
1 1 1    0   20   10 o   29.738   2.3827   31.880   2.6590   27.595   3.9547 4.285082 4.765493 
1 1 1    0   20   11 o   91.056   2.7635   91.056   2.7635  ?   ?       ?      ? 
1 1 1    0   20   12 o   36.288   2.4787   36.288   2.4787  ?   ?       ?      ? 
1 1 1    0   20   13 o   26.441   3.0814   26.441   3.0814  ?   ?       ?      ? 
1 1 1    0   20   14 o   41.367   2.5312   41.367   2.5312  ?   ?       ?      ? 
1 1 1    0   20   15 o   51.806   2.1666   53.477   2.4018   50.135   3.6067 3.342693 4.333231 
1 1 1    0   20   16 o   37.360   2.1511   38.882   2.4533   35.838   3.5340 3.043980 4.302099 
1 1 1    0   20   17 o   66.030   2.4458   64.578   2.6996   67.482   4.0792 -2.904266 4.891569 
1 1 1    0   20   18 o   14.065   3.3920   10.882   4.4529   17.247   5.1179 -6.364177 6.783939 
1 1 1    0   20   19 o   36.719   2.3747   36.526   2.4988   36.913   4.0389 -0.3870544 4.749374 
1 1 1    0   20   20 o   99.699   3.0949  100.171   3.5380   99.226   5.0789 0.9445419 6.189739 
1 1 1    0   20   21 o   41.698   2.4178   43.022   2.4847   40.373   4.1484 2.648502 4.835602 
1 1 1    0   20   22 o   51.988   2.4035   54.636   2.9325   49.340   3.8089 5.295841 4.806952 
1 1 1    0   20   23 o   64.985   3.0556   64.365   3.0705   65.606   5.2839 -1.241623 6.111218 
1 1 1    0   20   24 o   64.938   3.0870   65.835   2.9823   64.042   5.4059 1.792511 6.173992 
1 1 1    0   20   25 o   26.356   3.3312   23.464   5.0745   29.248   4.3169 -5.784658 6.662330 
1 1 1    0   20   26 o   60.067   2.3121   59.929   3.0835   60.204   3.4461 -0.2747536 4.624285 
1 1 1    0   20   27 o   74.054   2.3467   74.899   2.8025   73.210   3.7650 1.688965 4.693494 
1 1 1    0   20   28 o   31.809   3.4482   21.196   5.8546   42.422   3.6446 -21.22644 6.896377 
1 1 1    0   20   29 o   12.078   3.9620   10.093   4.7022   14.063   6.3781 -3.970304 7.924067 
1 1 1    0   20   30 o   30.716   3.3042   31.233   4.4963   30.199   4.8429 1.033941 6.608393 
1 1 1    0   20   31 o   42.432   2.8645   42.296   3.7745   42.568   4.3099 -0.2718925 5.729084 
1 1 1    0   21    0 o   68.778   2.0074   65.774   2.4025   71.781   3.2167 -6.006760 4.014860 
1 1 1    0   21    1 o   96.245   2.7164   96.444   2.9561   96.046   4.5581 0.3978729 5.432789 
1 1 1    0   21    2 o   12.503   3.2830   13.997   4.5375   11.009   4.7460 2.988149 6.566078 
1 1 1    0   21    3 o   19.361   3.1355   17.565   4.2300   21.156   4.6296 -3.590555 6.271047 
1 1 1    0   21    4 o   56.974   2.0585   58.341   2.2182   55.608   3.4684 2.733021 4.117085 
1 1 1    0   21    5 o   76.567   2.2332   74.076   2.7920   79.058   3.4862 -4.982330 4.466380 
1 1 1    0   21    6 o   40.287   2.0704   36.845   2.5961   43.729   3.2260 -6.883957 4.140826 
1 1 1    0   21    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    8 o   35.929   2.1804   35.672   2.5298   36.187   3.5520 -0.5145454 4.360814 
1 1 1    0   21    9 o   15.700   3.3377   19.401   4.1604   12.000   5.2203 7.400814 6.675364 
1 1 1    0   21   10 o   13.228   3.5541   8.9783   4.0344   17.477   5.8524 -8.498518 7.108215 
1 1 1    0   21   11 o   41.956   2.3048   41.956   2.3048  ?   ?       ?      ? 
1 1 1    0   21   12 o   34.044   2.7437   34.044   2.7437  ?   ?       ?      ? 
1 1 1    0   21   13 o   41.911   2.2953   41.911   2.2953  ?   ?       ?      ? 
1 1 1    0   21   14 o   25.174   3.2075   25.174   3.2075  ?   ?       ?      ? 
1 1 1    0   21   15 o   13.943   4.6767   13.943   4.6767  ?   ?       ?      ? 
1 1 1    0   21   16 o   51.656   2.0486   51.879   2.3467   51.434   3.3587 0.4447327 4.097287 
1 1 1    0   21   17 o   47.527   1.9904   47.300   2.4567   47.753   3.1323 -0.4532166 3.980779 
1 1 1    0   21   18 o   41.286   1.9027   43.700   2.3751   38.872   2.9732 4.828133 3.805368 
1 1 1    0   21   19 o   59.003   2.1729   58.013   2.8929   59.992   3.2430 -1.978474 4.345782 
1 1 1    0   21   20 o   14.081   3.5835   15.570   4.9565   12.593   5.1767 2.977411 7.166966 
1 1 1    0   21   21 o   51.512   2.2600   49.127   3.0156   53.898   3.3670 -4.770535 4.519999 
1 1 1    0   21   22 o   27.166   3.0209   27.177   4.1554   27.155   4.3858 0.2183914E-01 6.041754 
1 1 1    0   21   23 o   17.002   3.9798   18.271   5.5523   15.732   5.7034 2.539595 7.959672 
1 1 1    0   21   24 o   15.488   3.7491   19.746   5.5640   11.230   5.0264 8.515284 7.498188 
1 1 1    0   21   25 o   33.777   3.2284   25.406   5.4087   42.148   3.5265 -16.74162 6.456809 
1 1 1    0   21   26 o   51.280   3.1786   52.914   5.4876   49.645   3.2096 3.268978 6.357267 
1 1 1    0   21   27 o   25.709   3.0106   23.798   3.9522   27.621   4.5424 -3.822067 6.021116 
1 1 1    0   21   28 o   33.652   2.9327   33.957   4.1071   33.348   4.1875 0.6091995 5.865438 
1 1 1    0   21   29 o   41.791   3.3670   53.596   3.3066   29.986   5.8663 23.60982 6.734013 
1 1 1    0   21   30 o   16.369   4.2157   17.775   6.2030   14.963   5.7108 2.812006 8.431466 
1 1 1    0   22    0 f   18.907   3.4214   21.265   3.8279   16.549   5.6719 4.715979 6.842715 
1 1 1    0   22    1 o   39.321   2.0228   40.113   2.3780   38.528   3.2729 1.585495 4.045552 
1 1 1    0   22    2 o   45.300   2.0406   43.690   2.6958   46.910   3.0642 -3.220497 4.081300 
1 1 1    0   22    3 o   22.018   3.1685   23.251   3.3288   20.786   5.3922 2.465235 6.336966 
1 1 1    0   22    4 o   24.559   2.4716   24.645   3.0379   24.473   3.8996 0.1717606 4.943227 
1 1 1    0   22    5 o   41.934   2.1267   42.419   2.4540   41.448   3.4742 0.9707832 4.253485 
1 1 1    0   22    6 o   10.541   3.2617   8.9956   3.9633   12.087   5.1815 -3.091339 6.523484 
1 1 1    0   22    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    9 o   63.967   2.0762   63.446   2.3754   64.488   3.4059 -1.042046 4.152417 
1 1 1    0   22   10 o   65.023   2.0752   64.330   2.3097   65.716   3.4484 -1.386475 4.150450 
1 1 1    0   22   11 o   47.770   2.3158   47.770   2.3158  ?   ?       ?      ? 
1 1 1    0   22   12 o   45.309   2.2651   45.309   2.2651  ?   ?       ?      ? 
1 1 1    0   22   13 o   28.552   2.9002   28.552   2.9002  ?   ?       ?      ? 
1 1 1    0   22   14 o   48.523   2.3697   48.523   2.3697  ?   ?       ?      ? 
1 1 1    0   22   15 o   62.833   2.3291   62.833   2.3291  ?   ?       ?      ? 
1 1 1    0   22   16 f   58.657   2.8607   58.657   2.8607  ?   ?       ?      ? 
1 1 1    0   22   17 o   25.790   2.8639   25.053   4.0803   26.526   4.0198 -1.472435 5.727826 
1 1 1    0   22   18 o   21.149   3.7252   19.987   5.2334   22.310   5.3027 -2.322962 7.450318 
1 1 1    0   22   19 o   21.282   3.4591   22.609   4.1067   19.954   5.5675 2.655806 6.918279 
1 1 1    0   22   20 o   67.993   2.3759   67.193   2.7974   68.793   3.8411 -1.599998 4.751755 
1 1 1    0   22   21 f   18.545   3.8691   21.538   5.3533   15.551   5.5876 5.987343 7.738187 
1 1 1    0   22   22 o   38.670   2.5724   41.485   3.2791   35.855   3.9644 5.629395 5.144798 
1 1 1    0   22   23 o   62.325   3.0733   61.220   3.8033   63.429   4.8286 -2.208820 6.146543 
1 1 1    0   22   24 o   13.209   4.2293   10.515   4.8104   15.903   6.9576 -5.388509 8.458599 
1 1 1    0   22   25 o   18.742   3.9314   13.921   5.5404   23.564   5.5793 -9.643035 7.862818 
1 1 1    0   22   26 o   26.432   3.1779   24.321   4.8519   28.544   4.1056 -4.222511 6.355876 
1 1 1    0   22   27 o   33.811   2.6162   35.728   3.1324   31.893   4.1912 3.835659 5.232418 
1 1 1    0   22   28 o   39.178   2.5544   39.806   2.8694   38.550   4.2269 1.256363 5.108818 
1 1 1    0   22   29 o   17.116   4.1133   19.596   5.9972   14.635   5.6312 4.961265 8.226592 
1 1 1    0   23    0 o   72.183   2.1914   73.362   2.8694   71.003   3.3130 2.358429 4.382829 
1 1 1    0   23    1 o   48.424   2.6350   47.797   2.5229   49.052   4.6269 -1.255322 5.270062 
1 1 1    0   23    2 o   33.614   2.1240   34.480   2.5921   32.749   3.3654 1.731785 4.247945 
1 1 1    0   23    3 o   52.491   2.5925   52.117   2.3107   52.864   4.6416 -0.7470245 5.184948 
1 1 1    0   23    4 o   56.377   2.6148   57.299   2.3913   55.456   4.6509 1.842960 5.229649 
1 1 1    0   23    5 o   80.268   2.3338   83.455   3.1065   77.081   3.4838 6.374359 4.667622 
1 1 1    0   23    6 o   41.476   2.1923   41.568   2.9309   41.384   3.2611 0.1833992 4.384574 
1 1 1    0   23    7 o   19.569   4.9749   19.569   4.9749  ?   ?       ?      ? 
1 1 1    0   23    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    9 o   23.870   4.0092   24.404   3.3207   23.335   7.2985 1.068890 8.018435 
1 1 1    0   23   10 o   30.805   2.5189   31.353   3.2186   30.256   3.8756 1.097536 5.037781 
1 1 1    0   23   11 o   48.897   2.7151   48.897   2.7151  ?   ?       ?      ? 
1 1 1    0   23   12 o   63.192   2.2589   63.192   2.2589  ?   ?       ?      ? 
1 1 1    0   23   13 o   47.908   2.8077   47.908   2.8077  ?   ?       ?      ? 
1 1 1    0   23   14 o   34.118   2.7642   34.118   2.7642  ?   ?       ?      ? 
1 1 1    0   23   15 o   60.449   3.6913   60.449   3.6913  ?   ?       ?      ? 
1 1 1    0   23   16 o   61.336   2.8667   61.336   2.8667  ?   ?       ?      ? 
1 1 1    0   23   17 o   31.014   3.6892   31.014   3.6892  ?   ?       ?      ? 
1 1 1    0   23   18 o   16.999   3.9223   19.412   5.4266   14.586   5.6647 4.825690 7.844512 
1 1 1    0   23   19 o   41.427   2.2434   40.653   2.6608   42.201   3.6127 -1.548183 4.486848 
1 1 1    0   23   20 o   51.291   2.3131   50.436   3.1283   52.146   3.4083 -1.710133 4.626297 
1 1 1    0   23   21 o   18.927   4.6057   18.474   5.5326   19.380   7.3648 -0.9055672 9.211392 
1 1 1    0   23   22 o   46.941   2.4316   50.882   2.9906   43.001   3.8349 7.880966 4.863132 
1 1 1    0   23   23 o   11.539   3.6139   12.068   5.2140   11.010   5.0055 1.058734 7.227767 
1 1 1    0   23   24 o   28.064   3.4668   26.665   4.9153   29.462   4.8903 -2.797167 6.933674 
1 1 1    0   23   25 o   15.933   4.4249   16.227   5.6994   15.638   6.7702 0.5893097 8.849791 
1 1 1    0   23   26 o   18.741   3.8030   23.650   5.1858   13.832   5.5642 9.818283 7.606097 
1 1 1    0   23   27 o   12.173   3.6677   13.648   5.5119   10.698   4.8400 2.950494 7.335302 
1 1 1    0   23   28 o   22.030   3.9317   19.214   5.2790   24.846   5.8280 -5.631975 7.863420 
1 1 1    0   24    0 o   15.719   4.3262   14.101   5.2027   17.338   6.9134 -3.236310 8.652349 
1 1 1    0   24    1 f   31.119   3.7962   35.274   3.2378   26.965   6.8673 8.309624 7.592308 
1 1 1    0   24    2 o   22.669   4.0486   25.624   3.8481   19.715   7.1243 5.909174 8.097123 
1 1 1    0   24    3 o   17.414   4.2919   14.512   4.8240   20.317   7.1002 -5.804380 8.583869 
1 1 1    0   24    4 o   36.606   3.0097   34.324   2.8895   38.888   5.2805 -4.564541 6.019338 
1 1 1    0   24    5 o   51.924   3.0584   55.726   3.6591   48.121   4.9017 7.604656 6.116830 
1 1 1    0   24    6 o   24.902   3.0244   27.074   3.6189   22.730   4.8469 4.343718 6.048859 
1 1 1    0   24    7 o   37.976   3.5312   41.448   2.9300   34.504   6.4260 6.944725 7.062435 
1 1 1    0   24    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   24    9 o   16.012   4.3333   15.290   5.1959   16.734   6.9364 -1.444239 8.666689 
1 1 1    0   24   10 o   18.045   3.7464   18.653   5.3539   17.436   5.2418 1.217175 7.492701 
1 1 1    0   24   11 o   28.641   3.3288   28.641   3.3288  ?   ?       ?      ? 
1 1 1    0   24   12 o   21.027   4.8899   21.027   4.8899  ?   ?       ?      ? 
1 1 1    0   24   13 o   67.720   2.4927   67.720   2.4927  ?   ?       ?      ? 
1 1 1    0   24   14 o   26.627   4.1616   26.627   4.1616  ?   ?       ?      ? 
1 1 1    0   24   15 o   34.842   2.8450   34.842   2.8450  ?   ?       ?      ? 
1 1 1    0   24   16 o   9.7619   4.5262   9.7619   4.5262  ?   ?       ?      ? 
1 1 1    0   24   17 o   19.249   5.4007   19.249   5.4007  ?   ?       ?      ? 
1 1 1    0   24   18 o   21.258   5.4378   21.258   5.4378  ?   ?       ?      ? 
1 1 1    0   24   19 o   13.832   5.3426   13.832   5.3426  ?   ?       ?      ? 
1 1 1    0   24   20 o   57.835   2.7071   55.692   3.0396   59.978   4.4804 -4.286060 5.414148 
1 1 1    0   24   21 o   31.596   2.8947   35.107   3.5184   28.085   4.5975 7.022478 5.789339 
1 1 1    0   24   22 o   16.527   4.1111   16.759   5.6002   16.296   6.0202 0.4632626 8.222252 
1 1 1    0   24   23 o   27.569   3.9410   27.905   5.9704   27.232   5.1459 0.6728592 7.881992 
1 1 1    0   24   24 o   18.810   4.2147   17.068   5.9498   20.552   5.9712 -3.483257 8.429430 
1 1 1    0   24   25 o   27.521   3.6189   26.538   5.1046   28.503   5.1311 -1.964739 7.237780 
1 1 1    0   24   26 o   14.519   4.0443   15.780   5.8973   13.258   5.5359 2.521807 8.088563 
1 1 1    0   24   27 o   13.738   4.0291   14.246   5.6904   13.231   5.7056 1.014467 8.058177 
1 1 1    0   25    0 o   22.012   4.3848   25.416   5.1776   18.607   7.0781 6.809650 8.769662 
1 1 1    0   25    1 o   17.840   4.4878   15.327   5.3840   20.353   7.1814 -5.026343 8.975513 
1 1 1    0   25    2 o   17.430   4.4598   16.705   5.5364   18.155   6.9935 -1.450031 8.919637 
1 1 1    0   25    3 o   28.057   3.7553   26.953   3.4898   29.161   6.6506 -2.208666 7.510636 
1 1 1    0   25    4 o   46.510   2.8713   46.935   2.5818   46.085   5.1295 0.8492317 5.742616 
1 1 1    0   25    5 o   80.606   3.5337   82.940   3.0747   78.271   6.3635 4.669395 7.067356 
1 1 1    0   25    6 o   24.432   4.1870   26.737   4.0847   22.126   7.3102 4.610344 8.373950 
1 1 1    0   25    7 o   11.919   3.4506   12.162   4.7429   11.677   5.0131 0.4853897 6.901186 
1 1 1    0   25    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   25    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   25   10 o   66.625   2.0739   68.582   2.3901   64.668   3.3900 3.914474 4.147856 
1 1 1    0   25   11 o   90.767   3.5461   90.767   3.5461  ?   ?       ?      ? 
1 1 1    0   25   12 o   46.241   2.6346   46.241   2.6346  ?   ?       ?      ? 
1 1 1    0   25   13 o   40.881   3.2993   40.881   3.2993  ?   ?       ?      ? 
1 1 1    0   25   14 o   50.296   2.6217   50.296   2.6217  ?   ?       ?      ? 
1 1 1    0   25   15 o   56.094   2.8377   56.094   2.8377  ?   ?       ?      ? 
1 1 1    0   25   16 o   12.340   5.2228   12.340   5.2228  ?   ?       ?      ? 
1 1 1    0   25   17 o   40.927   2.8442   40.927   2.8442  ?   ?       ?      ? 
1 1 1    0   25   18 o   15.739   5.7173   15.739   5.7173  ?   ?       ?      ? 
1 1 1    0   25   19 o   18.679   5.5454   18.679   5.5454  ?   ?       ?      ? 
1 1 1    0   25   20 o   20.241   5.8125   20.241   5.8125  ?   ?       ?      ? 
1 1 1    0   25   21 o   17.976   3.9453   18.611   5.0547   17.341   6.0590 1.270514 7.890584 
1 1 1    0   25   22 o   18.355   3.9866   19.265   5.1141   17.445   6.1169 1.819759 7.973155 
1 1 1    0   25   23 o   28.122   3.3765   28.483   3.6933   27.761   5.6536 0.7215004 6.753078 
1 1 1    0   25   24 o   22.299   3.9035   21.166   4.7433   23.432   6.2007 -2.266388 7.806902 
1 1 1    0   25   25 o   26.677   3.3770   27.458   3.8916   25.895   5.5202 1.563042 6.754059 
1 1 1    0   26    0 o   16.873   3.5488   12.292   4.9869   21.453   5.0503 -9.160875 7.097541 
1 1 1    0   26    1 o   15.669   4.4852   12.960   5.4601   18.377   7.1172 -5.417493 8.970405 
1 1 1    0   26    2 o   15.069   3.8557   14.194   5.2882   15.944   5.6126 -1.749640 7.711476 
1 1 1    0   26    3 o   55.927   3.1880   58.744   2.9073   53.109   5.6746 5.634712 6.376031 
1 1 1    0   26    4 f   19.267   4.3364   18.375   4.7343   20.159   7.2665 -1.783411 8.672712 
1 1 1    0   26    5 o   32.184   2.5973   33.574   3.2644   30.795   4.0408 2.779058 5.194639 
1 1 1    0   26    6 o   17.946   4.5437   15.762   5.4339   20.130   7.2839 -4.368512 9.087487 
1 1 1    0   26    7 o   12.901   3.9975   11.213   4.6787   14.588   6.4831 -3.374269 7.995044 
1 1 1    0   26    8 o   30.527   3.7916   30.527   3.7916  ?   ?       ?      ? 
1 1 1    0   26    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   26   10 o   20.777   3.7692   21.881   4.9525   19.673   5.6833 2.207819 7.538357 
1 1 1    0   26   11 o   24.049   4.9125   24.049   4.9125  ?   ?       ?      ? 
1 1 1    0   26   12 o   17.035   5.5863   17.035   5.5863  ?   ?       ?      ? 
1 1 1    0   26   13 o   15.804   5.0681   15.804   5.0681  ?   ?       ?      ? 
1 1 1    0   26   14 o   16.787   5.5851   16.787   5.5851  ?   ?       ?      ? 
1 1 1    0   26   15 o   33.127   3.3347   33.127   3.3347  ?   ?       ?      ? 
1 1 1    0   26   16 o   10.975   4.8081   10.975   4.8081  ?   ?       ?      ? 
1 1 1    0   26   17 o   21.821   5.0675   21.821   5.0675  ?   ?       ?      ? 
1 1 1    0   26   18 o   10.933   4.8702   10.933   4.8702  ?   ?       ?      ? 
1 1 1    0   26   19 o   31.256   3.4550   31.256   3.4550  ?   ?       ?      ? 
1 1 1    0   26   20 o   14.090   5.1582   14.090   5.1582  ?   ?       ?      ? 
1 1 1    0   26   21 o   33.327   4.1695   33.327   4.1695  ?   ?       ?      ? 
1 1 1    0   26   22 o   11.374   5.1232   11.374   5.1232  ?   ?       ?      ? 
1 1 1    0   26   23 o   11.710   5.0576   11.710   5.0576  ?   ?       ?      ? 
1 1 1    0   26   24 o   31.224   3.5854   32.947   4.1147   29.501   5.8729 3.446712 7.170890 
1 1 1    0   27    0 o   16.963   3.9548   14.276   5.4950   19.650   5.6892 -5.374252 7.909593 
1 1 1    0   27    1 o   10.995   3.4063   10.389   4.5715   11.601   5.0510 -1.212666 6.812597 
1 1 1    0   27    2 o   15.791   4.6413   15.434   6.3146   16.149   6.8038 -0.7153091 9.282520 
1 1 1    0   27    3 o   39.095   3.3600   38.568   3.4095   39.623   5.7909 -1.055485 6.720068 
1 1 1    0   27    4 o   21.106   3.4784   18.662   5.0992   23.550   4.7323 -4.887554 6.956743 
1 1 1    0   27    5 o   21.911   4.5132   18.890   5.3959   24.933   7.2360 -6.042582 9.026394 
1 1 1    0   27    6 f   23.574   3.5656   25.368   4.6344   21.779   5.4200 3.589167 7.131200 
1 1 1    0   27    7 o   22.059   4.3972   22.886   4.6436   21.232   7.4685 1.654133 8.794368 
1 1 1    0   27    8 o   34.027   2.6977   33.997   3.5796   34.057   4.0370 -0.6010056E-01 5.395483 
1 1 1    0   27    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   27   10 o   25.702   3.5094   27.645   4.2232   23.759   5.6062 3.885384 7.018864 
1 1 1    0   27   11 o   37.757   3.0826   37.757   3.0826  ?   ?       ?      ? 
1 1 1    0   27   12 o   39.919   3.4455   39.919   3.4455  ?   ?       ?      ? 
1 1 1    0   27   13 o   11.373   5.0080   11.373   5.0080  ?   ?       ?      ? 
1 1 1    0   27   14 o   14.756   5.0815   14.756   5.0815  ?   ?       ?      ? 
1 1 1    0   27   15 o   16.908   5.6243   16.908   5.6243  ?   ?       ?      ? 
1 1 1    0   27   16 o   19.761   5.5344   19.761   5.5344  ?   ?       ?      ? 
1 1 1    0   27   17 o   11.081   4.7202   11.081   4.7202  ?   ?       ?      ? 
1 1 1    0   27   18 o   31.425   4.1801   31.425   4.1801  ?   ?       ?      ? 
1 1 1    0   27   19 o   32.318   3.9874   32.318   3.9874  ?   ?       ?      ? 
1 1 1    0   27   20 o   40.434   3.8108   40.434   3.8108  ?   ?       ?      ? 
1 1 1    0   27   21 o   23.859   5.3509   23.859   5.3509  ?   ?       ?      ? 
1 1 1    0   27   22 o   14.738   5.7413   14.738   5.7413  ?   ?       ?      ? 
1 1 1    0   28    0 o   14.398   4.3086   13.461   5.3945   15.336   6.7199 -1.874843 8.617259 
1 1 1    0   28    1 o   16.743   4.3030   18.602   5.5644   14.885   6.5651 3.717299 8.605986 
1 1 1    0   28    2 o   16.813   3.9058   17.968   5.4312   15.658   5.6144 2.310142 7.811553 
1 1 1    0   28    3 o   17.406   3.8294   22.235   4.8714   12.577   5.9099 9.657697 7.658810 
1 1 1    0   28    4 o   19.854   4.4028   19.249   4.8114   20.458   7.3748 -1.208244 8.805519 
1 1 1    0   28    5 o   24.963   3.5030   25.159   4.8333   24.766   5.0718 0.3936176 7.005968 
1 1 1    0   28    6 o   15.086   4.2456   15.473   5.3806   14.699   6.5687 0.7741957 8.491112 
1 1 1    0   28    7 o   15.741   4.4554   14.346   5.3654   17.136   7.1145 -2.789312 8.910835 
1 1 1    0   28    8 o   19.491   4.4882   20.870   5.2936   18.113   7.2493 2.756531 8.976354 
1 1 1    0   28    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   28   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   28   11 o   29.015   4.0793   29.015   4.0793  ?   ?       ?      ? 
1 1 1    0   28   12 o   22.644   4.4469   22.644   4.4469  ?   ?       ?      ? 
1 1 1    0   28   13 o   37.569   3.7421   37.569   3.7421  ?   ?       ?      ? 
1 1 1    0   28   14 o   14.927   5.7684   14.927   5.7684  ?   ?       ?      ? 
1 1 1    0   28   15 o   13.863   5.0972   13.863   5.0972  ?   ?       ?      ? 
1 1 1    0   28   16 o   18.674   5.4475   18.674   5.4475  ?   ?       ?      ? 
1 1 1    0   28   17 f   13.836   5.4889   13.836   5.4889  ?   ?       ?      ? 
1 1 1    0   28   18 o   14.190   5.6863   14.190   5.6863  ?   ?       ?      ? 
1 1 1    0   28   19 o   29.387   3.9454   29.387   3.9454  ?   ?       ?      ? 
1 1 1    0   29    3 o   10.830   3.4589   10.159   4.6950   11.501   5.0806 -1.341754 6.917735 
1 1 1    0   29    4 o   19.345   4.5900   13.861   5.2791   24.829   7.5102 -10.96790 9.179985 
1 1 1    0   29    5 o   24.127   5.0255   25.648   6.5917   22.607   7.5876 3.040430 10.05099 
1 1 1    0   29    6 o   12.652   4.0253   10.891   4.7427   14.413   6.5054 -3.521561 8.050675 
1 1 1    0   29    7 o   21.211   3.6994   22.505   5.2938   19.917   5.1691 2.587460 7.398870 
1 1 1    0   29    8 o   14.764   4.1986   14.626   5.1445   14.902   6.6369 -0.2755318 8.397236 
1 1 1    0   29    9 o   12.842   3.7658   11.325   5.0017   14.358   5.6310 -3.033134 7.531579 
1 1 1    0   29   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   29   11 o   12.578   5.3156   12.578   5.3156  ?   ?       ?      ? 
1 1 1    0   29   12 o   11.508   5.0347   11.508   5.0347  ?   ?       ?      ? 
1 1 1    0   29   13 o   12.827   4.9666   12.827   4.9666  ?   ?       ?      ? 
1 1 1    0   29   14 o   14.096   5.5093   14.096   5.5093  ?   ?       ?      ? 
1 1 1    0   29   15 o   10.710   4.8357   10.710   4.8357  ?   ?       ?      ? 
1 1 1    1  -28    0 o   12.652   3.7631   13.897   5.6561   11.408   4.9652 2.489170 7.526242 
1 1 1    1  -27    0 o   14.501   4.2153   14.095   6.3916   14.906   5.4974 -0.8106766 8.430512 
1 1 1    1  -27    1 o   30.689   2.9553   28.203   4.4324   33.176   3.9101 -4.973072 5.910597 
1 1 1    1  -27    2 o   20.239   4.3688   18.540   7.2876   21.939   4.8205 -3.399384 8.737676 
1 1 1    1  -27    3 o   27.214   4.2937   26.744   7.4489   27.684   4.2728 -0.9397526 8.587354 
1 1 1    1  -27    4 o   18.426   5.4653   18.062   7.2836   18.790   8.1504 -0.7285805 10.93068 
1 1 1    1  -26    0 f   15.750   4.4971   17.210   7.0059   14.290   5.6404 2.920086 8.994224 
1 1 1    1  -26    1 o   18.998   3.9188   23.845   5.6588   14.151   5.4228 9.694447 7.837683 
1 1 1    1  -26    2 o   29.035   3.0659   28.673   4.5853   29.397   4.0712 -0.7237320 6.131851 
1 1 1    1  -26    3 o   33.138   4.6025   30.838   7.2413   35.438   5.6830 -4.600161 9.205075 
1 1 1    1  -26    4 o   16.548   4.8753   18.372   7.2262   14.724   6.5464 3.648448 9.750519 
1 1 1    1  -26    5 o   15.192   4.8793   15.146   6.6465   15.237   7.1453 -0.9065437E-01 9.758636 
1 1 1    1  -26    6 o   14.100   4.4797   15.630   6.7494   12.570   5.8919 3.059345 8.959313 
1 1 1    1  -26    7 o   15.221   4.7239   15.632   6.7722   14.809   6.5878 0.8236876 9.447848 
1 1 1    1  -25    0 o   15.703   4.3143   16.436   6.7960   14.970   5.3168 1.465664 8.628665 
1 1 1    1  -25    1 o   15.843   4.0663   14.095   6.3209   17.591   5.1171 -3.496356 8.132544 
1 1 1    1  -25    2 o   20.726   4.2844   21.958   4.9591   19.495   6.9878 2.462757 8.568721 
1 1 1    1  -25    3 o   30.224   4.7783   26.505   4.8505   33.944   8.2343 -7.439165 9.556674 
1 1 1    1  -25    4 o   19.140   5.4126   20.028   7.4127   18.252   7.8890 1.776873 10.82518 
1 1 1    1  -25    5 o   18.021   4.9620   19.542   7.3039   16.501   6.7184 3.041216 9.923922 
1 1 1    1  -25    6 o   28.902   5.0585   34.341   6.4079   23.462   7.8289 10.87879 10.11698 
1 1 1    1  -25    7 o   41.029   5.1841   44.063   5.8575   37.995   8.5550 6.067905 10.36814 
1 1 1    1  -25    8 o   37.427   5.0995   39.860   5.5962   34.995   8.5265 4.864601 10.19896 
1 1 1    1  -25    9 o   16.487   4.9119   16.113   6.9003   16.862   6.9922 -0.7483311 9.823738 
1 1 1    1  -24    0 o   12.899   3.6641   13.041   5.3401   12.758   5.0184 0.2832651 7.328106 
1 1 1    1  -24    1 o   24.482   4.2389   28.742   6.7681   20.222   5.1053 8.519175 8.477708 
1 1 1    1  -24    2 o   47.081   4.0769   49.032   5.0495   45.131   6.4022 3.900848 8.153893 
1 1 1    1  -24    3 o   23.159   4.2797   23.477   5.0556   22.840   6.9067 0.6374493 8.559339 
1 1 1    1  -24    4 o   49.416   3.5197   45.416   5.1917   53.416   4.7538 -7.999870 7.039333 
1 1 1    1  -24    5 o   31.557   5.4856   32.983   6.3584   30.131   8.9407 2.851938 10.97111 
1 1 1    1  -24    6 o   16.946   5.1540   16.758   6.9293   17.134   7.6315 -0.3764896 10.30802 
1 1 1    1  -24    7 o   16.203   5.0125   15.433   6.6800   16.974   7.4752 -1.540890 10.02501 
1 1 1    1  -24    8 o   23.004   5.2079   25.741   7.4528   20.268   7.2764 5.473228 10.41584 
1 1 1    1  -24    9 o   22.372   5.3488   25.551   7.6218   19.194   7.5065 6.357037 10.69764 
1 1 1    1  -24   10 o   20.537   5.5838   20.761   7.4479   20.313   8.3213 0.4486485 11.16758 
1 1 1    1  -24   11 o   18.018   5.6765   16.958   7.3804   19.077   8.6267 -2.118542 11.35298 
1 1 1    1  -23    0 o   13.420   3.4534   13.346   5.0534   13.495   4.7082 -0.1494913 6.906819 
1 1 1    1  -23    1 o   18.392   4.6184   15.067   6.4714   21.717   6.5909 -6.649553 9.236827 
1 1 1    1  -23    2 o   31.915   4.0857   33.745   6.0328   30.085   5.5116 3.660397 8.171461 
1 1 1    1  -23    3 f   22.582   4.5859   25.340   4.5787   19.825   7.9471 5.514687 9.171710 
1 1 1    1  -23    4 o   28.153   5.3725   27.120   6.8597   29.186   8.2704 -2.066284 10.74495 
1 1 1    1  -23    5 o   39.578   4.6393   40.785   5.2788   38.370   7.6306 2.414848 9.278571 
1 1 1    1  -23    6 o   23.284   5.6628   20.907   7.3293   25.662   8.6343 -4.754566 11.32562 
1 1 1    1  -23    7 o   25.059   4.2865   24.396   5.0590   25.722   6.9212 -1.325775 8.573014 
1 1 1    1  -23    8 o   18.431   4.5628   16.871   5.8138   19.992   7.0339 -3.120987 9.125568 
1 1 1    1  -23    9 o   31.421   4.6133   32.638   3.6710   30.203   8.4648 2.435141 9.226582 
1 1 1    1  -23   10 o   26.492   5.0949   22.621   5.4861   30.362   8.5870 -7.741327 10.18990 
1 1 1    1  -23   11 o   18.411   5.5852   17.535   7.1234   19.287   8.6044 -1.751963 11.17043 
1 1 1    1  -23   12 o   12.911   4.2845   13.878   6.4485   11.945   5.6431 1.933017 8.568977 
1 1 1    1  -23   13 o   16.207   4.9715   14.698   6.6987   17.717   7.3478 -3.019151 9.942977 
1 1 1    1  -22    0 o   15.747   4.7871   16.571   6.6975   14.924   6.8416 1.647463 9.574113 
1 1 1    1  -22    1 o   43.747   3.2212   42.435   3.0027   45.059   5.6998 -2.623638 6.442371 
1 1 1    1  -22    2 o   53.966   3.6742   54.217   4.6760   53.716   5.6687 0.5009003 7.348388 
1 1 1    1  -22    3 o   25.868   4.5688   27.666   3.8829   24.070   8.2716 3.595310 9.137654 
1 1 1    1  -22    4 o   36.231   3.7043   37.722   5.1788   34.740   5.2979 2.982300 7.408630 
1 1 1    1  -22    5 o   23.570   4.8375   20.593   7.2130   26.547   6.4481 -5.953764 9.675022 
1 1 1    1  -22    6 o   20.692   4.1556   22.209   5.1223   19.175   6.5451 3.034140 8.311197 
1 1 1    1  -22    7 o   16.917   4.2177   18.627   5.4470   15.207   6.4411 3.420628 8.435482 
1 1 1    1  -22    8 o   40.008   4.5595   40.043   5.4063   39.974   7.3435 0.6930542E-01 9.118966 
1 1 1    1  -22    9 o   21.195   5.4986   18.793   7.1515   23.597   8.3543 -4.804005 10.99720 
1 1 1    1  -22   10 o   17.220   5.1641   15.897   6.7661   18.543   7.8033 -2.646452 10.32820 
1 1 1    1  -22   11 o   17.887   5.2689   18.228   7.1627   17.547   7.7291 0.6817837 10.53773 
1 1 1    1  -22   12 o   29.471   4.3905   34.548   3.8043   24.394   7.9141 10.15429 8.780965 
1 1 1    1  -22   13 o   22.028   4.7515   22.823   5.2907   21.234   7.8940 1.588535 9.502938 
1 1 1    1  -22   14 o   17.693   5.4672   18.830   7.5689   16.556   7.8913 2.274227 10.93441 
1 1 1    1  -22   15 o   18.537   5.7958   17.428   7.3772   19.645   8.9410 -2.217127 11.59157 
1 1 1    1  -21    0 o   61.927   2.3785   61.370   3.3195   62.483   3.4074 -1.112633 4.757041 
1 1 1    1  -21    1 o   44.250   2.3056   44.556   2.9925   43.944   3.5084 0.6116447 4.611259 
1 1 1    1  -21    2 o   25.622   3.4521   18.639   5.6661   32.606   3.9449 -13.96721 6.904112 
1 1 1    1  -21    3 f   41.571   2.5642   42.375   3.0262   40.768   4.1403 1.606346 5.128335 
1 1 1    1  -21    4 f   49.464   3.4362   51.715   4.5641   47.212   5.1380 4.502716 6.872412 
1 1 1    1  -21    5 o   51.652   4.8978   51.652   4.8978  ?   ?       ?      ? 
1 1 1    1  -21    6 o   13.932   4.3126   12.667   5.1064   15.197   6.9513 -2.530944 8.625294 
1 1 1    1  -21    7 o   52.063   3.9536   51.667   5.0930   52.458   6.0486 -0.7919807 7.907254 
1 1 1    1  -21    8 o   60.863   3.6512   59.329   4.6959   62.397   5.5923 -3.067890 7.302389 
1 1 1    1  -21    9 o   34.639   4.7812   36.235   5.5523   33.043   7.7854 3.191593 9.562490 
1 1 1    1  -21   10 o   21.236   5.4037   16.583   6.8602   25.889   8.3508 -9.305922 10.80734 
1 1 1    1  -21   11 o   31.954   5.2338   30.661   6.5807   33.246   8.1404 -2.585068 10.46765 
1 1 1    1  -21   12 o   21.386   5.1975   19.367   7.2396   23.406   7.4595 -4.039192 10.39505 
1 1 1    1  -21   13 o   14.660   4.6609   14.236   6.5223   15.084   6.6601 -0.8479900 9.321879 
1 1 1    1  -21   14 o   37.451   4.5259   34.574   7.1539   40.329   5.5459 -5.754734 9.051811 
1 1 1    1  -21   15 o   18.366   5.5709   14.344   5.6264   22.388   9.6168 -8.043688 11.14176 
1 1 1    1  -21   16 o   24.462   5.4225   31.814   7.9012   17.109   7.4285 14.70499 10.84492 
1 1 1    1  -20    0 f   66.772   2.3591   66.309   3.1912   67.234   3.4754 -0.9241486 4.718238 
1 1 1    1  -20    1 o   59.437   2.4039   57.571   3.4090   61.302   3.3901 -3.730980 4.807751 
1 1 1    1  -20    2 o   80.408   2.5231   78.438   3.5476   82.378   3.5888 -3.939789 5.046285 
1 1 1    1  -20    3 o   61.612   2.1993   60.767   3.0241   62.456   3.1940 -1.689224 4.398532 
1 1 1    1  -20    4 o   88.871   2.7938   91.428   3.8406   86.314   4.0585 5.114395 5.587644 
1 1 1    1  -20    5 o   58.287   2.4010   57.923   3.3301   58.651   3.4597 -0.7274284 4.801974 
1 1 1    1  -20    6 o   22.271   3.7697   26.644   4.3284   17.897   6.1732 8.747814 7.539478 
1 1 1    1  -20    7 o   34.389   2.7385   36.425   3.4667   32.354   4.2402 4.070541 5.476954 
1 1 1    1  -20    8 o   37.725   4.1311   36.275   5.4848   39.174   6.1791 -2.898888 8.262272 
1 1 1    1  -20    9 o   16.712   4.5089   16.557   5.3039   16.868   7.2930 -0.3114452 9.017721 
1 1 1    1  -20   10 o   51.112   3.3430   49.331   3.2634   52.894   5.8354 -3.563271 6.685942 
1 1 1    1  -20   11 o   13.184   4.2041   12.220   5.1637   14.148   6.6359 -1.927854 8.408257 
1 1 1    1  -20   12 o   40.783   4.2264   44.157   3.7456   37.409   7.5777 6.748760 8.452867 
1 1 1    1  -20   13 o   24.399   4.4270   24.203   4.7541   24.596   7.4695 -0.3929348 8.854067 
1 1 1    1  -20   14 o   33.810   4.9157   33.920   7.2406   33.701   6.6504 0.2183304 9.831326 
1 1 1    1  -20   15 o   24.372   5.5988   23.750   8.0725   24.993   7.7603 -1.243069 11.19762 
1 1 1    1  -20   16 o   16.723   5.0586   18.292   7.6400   15.155   6.6324 3.136613 10.11716 
1 1 1    1  -20   17 o   18.954   4.6594   21.588   5.2409   16.320   7.7054 5.268467 9.318779 
1 1 1    1  -20   18 o   13.355   4.3789   12.379   6.0199   14.331   6.3608 -1.952026 8.757767 
1 1 1    1  -19    0 o   39.030   2.2635   38.213   2.9024   39.848   3.4743 -1.635738 4.527087 
1 1 1    1  -19    1 o   46.489   2.4040   49.399   3.1938   43.579   3.5941 5.820362 4.808069 
1 1 1    1  -19    2 o   47.508   2.4174   45.750   3.3579   49.266   3.4784 -3.515827 4.834723 
1 1 1    1  -19    3 o   85.364   2.9139   84.706   3.7499   86.021   4.4611 -1.314644 5.827812 
1 1 1    1  -19    4 f  110.825   3.6227  114.826   4.9545  106.825   5.2866 8.000679 7.245385 
1 1 1    1  -19    5 o   12.724   3.5826   14.821   5.1737   10.628   4.9570 4.193259 7.165128 
1 1 1    1  -19    6 o   51.523   2.3056   50.409   3.1504   52.637   3.3673 -2.228333 4.611278 
1 1 1    1  -19    7 o   37.697   2.3849   36.010   3.2805   39.384   3.4627 -3.373600 4.769880 
1 1 1    1  -19    8 o   48.578   2.2640   46.615   3.3396   50.542   3.0576 -3.926800 4.527930 
1 1 1    1  -19    9 o   84.557   2.7904   84.947   4.0448   84.166   3.8450 0.7805328 5.580732 
1 1 1    1  -19   10 o   55.701   3.6256   55.095   4.7384   56.308   5.4887 -1.212322 7.251117 
1 1 1    1  -19   11 f   34.281   4.7661   28.063   6.8462   40.500   6.6327 -12.43708 9.532205 
1 1 1    1  -19   12 o   25.652   5.3957   29.452   6.8712   21.852   8.3213 7.599836 10.79148 
1 1 1    1  -19   13 o   19.883   5.0455   24.080   7.0903   15.687   7.1802 8.393188 10.09094 
1 1 1    1  -19   14 o   19.427   5.8508   16.257   7.1046   22.598   9.2981 -6.340370 11.70168 
1 1 1    1  -19   15 o   18.779   4.5586   19.541   5.5641   18.016   7.2224 1.524992 9.117133 
1 1 1    1  -19   16 o   20.943   4.6862   19.655   6.0314   22.231   7.1738 -2.576075 9.372401 
1 1 1    1  -19   17 o   17.713   5.1427   18.721   7.7448   16.705   6.7682 2.015921 10.28548 
1 1 1    1  -19   18 o   18.807   5.0358   15.953   7.1603   21.660   7.0830 -5.707113 10.07167 
1 1 1    1  -19   19 o   26.250   6.7115   27.347   8.7879   25.154   10.146 2.192261 13.42300 
1 1 1    1  -18    0 o  110.724   3.4157  110.233   5.2026  111.215   4.4275 -0.9820251 6.831476 
1 1 1    1  -18    1 o   86.009   2.8736   85.141   3.8407   86.877   4.2756 -1.735466 5.747274 
1 1 1    1  -18    2 o   91.822   2.8251   92.184   4.1764   91.461   3.8056 0.7237549 5.650171 
1 1 1    1  -18    3 o  142.665   4.6417  141.911   6.4029  143.418   6.7220 -1.507126 9.283484 
1 1 1    1  -18    4 o   80.856   2.8978   80.560   4.1582   81.153   4.0372 -0.5933075 5.795607 
1 1 1    1  -18    5 o   45.906   2.5181   47.836   3.3090   43.977   3.7965 3.859230 5.036182 
1 1 1    1  -18    6 o   40.823   2.4720   40.881   3.2211   40.765   3.7507 0.1161613 4.944000 
1 1 1    1  -18    7 o   49.510   2.3090   52.655   3.1508   46.365   3.3763 6.290512 4.618089 
1 1 1    1  -18    8 o   23.471   3.5909   23.352   5.1378   23.589   5.0180 -0.2370682 7.181715 
1 1 1    1  -18    9 o   14.042   3.9372   10.139   4.6072   17.946   6.3860 -7.807661 7.874452 
1 1 1    1  -18   10 o   70.347   2.9951   70.866   3.4375   69.828   4.9056 1.038521 5.990136 
1 1 1    1  -18   11 o   43.270   2.9713   43.264   3.4514   43.276   4.8375 -0.1142502E-01 5.942529 
1 1 1    1  -18   12 o   32.336   3.4096   29.033   4.2697   35.639   5.3170 -6.606667 6.819149 
1 1 1    1  -18   13 o   32.034   3.9230   32.242   3.9023   31.826   6.8068 0.4164848 7.846001 
1 1 1    1  -18   14 f   34.814   3.3751   30.112   4.3682   39.517   5.1463 -9.405231 6.750247 
1 1 1    1  -18   15 o   13.169   3.8283   14.984   5.5116   11.354   5.3147 3.629955 7.656602 
1 1 1    1  -18   16 o   43.048   5.5869   46.627   6.1203   39.469   9.3485 7.158539 11.17374 
1 1 1    1  -18   17 o   16.088   5.1961   16.178   7.1621   15.998   7.5301 0.1793556 10.39221 
1 1 1    1  -18   18 o   17.093   4.3603   19.586   6.0234   14.600   6.3062 4.985556 8.720617 
1 1 1    1  -18   19 o   18.888   5.1556   15.017   6.8933   22.759   7.6682 -7.742073 10.31110 
1 1 1    1  -18   20 o   12.781   3.9539   11.194   5.1011   14.368   6.0425 -3.174275 7.907819 
1 1 1    1  -17    0 o  114.264   3.5093  113.803   4.7722  114.725   5.1464 -0.9219284 7.018504 
1 1 1    1  -17    1 o  167.606   5.1926  165.660   6.9013  169.553   7.7604 -3.892670 10.38515 
1 1 1    1  -17    2 o   26.338   3.1797   27.196   4.3423   25.480   4.6462 1.715784 6.359418 
1 1 1    1  -17    3 o  122.973   3.8101  123.540   5.7897  122.407   4.9545 1.133789 7.620241 
1 1 1    1  -17    4 o   89.213   2.8640   90.060   4.1729   88.366   3.9238 1.694267 5.727917 
1 1 1    1  -17    5 o  122.545   4.0654  124.681   5.6187  120.408   5.8770 4.272789 8.130747 
1 1 1    1  -17    6 o  149.666   4.6826  148.446   6.9558  150.886   6.2708 -2.439941 9.365174 
1 1 1    1  -17    7 o   57.953   2.3235   55.740   3.4379   60.166   3.1267 -4.425404 4.647063 
1 1 1    1  -17    8 o   91.819   3.2340   89.991   4.3474   93.647   4.7889 -3.656029 6.467938 
1 1 1    1  -17    9 o  128.358   4.7976  136.240   5.5861  120.476   7.8015 15.76321 9.595146 
1 1 1    1  -17   10 o   60.856   3.3241   60.856   3.3241  ?   ?       ?      ? 
1 1 1    1  -17   11 o   61.717   2.4344   62.044   3.3942   61.390   3.4907 0.6537704 4.868882 
1 1 1    1  -17   12 o   88.546   3.1986   88.480   4.6711   88.611   4.3711 -0.1307983 6.397292 
1 1 1    1  -17   13 o   63.565   2.8312   62.827   4.2074   64.303   3.7896 -1.475868 5.662421 
1 1 1    1  -17   14 o   33.830   3.1009   33.633   3.8818   34.026   4.8368 -0.3932838 6.201824 
1 1 1    1  -17   15 o   27.759   4.5902   40.530   6.2208   14.987   6.7514 25.54230 9.180429 
1 1 1    1  -17   16 o   70.784   4.5704   79.081   7.3589   62.487   5.4223 16.59374 9.140844 
1 1 1    1  -17   17 o   20.629   4.5163   20.089   5.9023   21.169   6.8375 -1.079725 9.032641 
1 1 1    1  -17   18 o   17.531   4.9982   16.625   7.2902   18.436   6.8396 -1.810936 9.996344 
1 1 1    1  -17   19 o   25.526   5.0629   26.971   7.7839   24.082   6.4764 2.888405 10.12589 
1 1 1    1  -17   20 o   19.466   4.9251   19.024   5.7054   19.908   8.0296 -0.8840523 9.850193 
1 1 1    1  -17   21 o   15.185   4.5691   16.363   6.8942   14.008   5.9980 2.355361 9.138121 
1 1 1    1  -16    0 o  147.047   4.9118  147.546   6.9975  146.547   6.8947 0.9987488 9.823538 
1 1 1    1  -16    1 o   35.197   2.2769   33.710   3.5395   36.683   2.8652 -2.972885 4.553879 
1 1 1    1  -16    2 o   74.447   2.5630   74.300   3.4269   74.594   3.8122 -0.2946243 5.126040 
1 1 1    1  -16    3 o   73.655   2.4968   72.932   3.4700   74.378   3.5909 -1.446556 4.993503 
1 1 1    1  -16    4 o  120.144   4.0200  118.908   5.6208  121.381   5.7488 -2.473183 8.040027 
1 1 1    1  -16    5 o   41.320   2.3204   41.002   2.9679   41.637   3.5678 -0.6351318 4.640888 
1 1 1    1  -16    6 o   15.079   4.0516   13.041   5.3879   17.117   6.0525 -4.075156 8.103204 
1 1 1    1  -16    7 o   49.169   2.5031   50.044   3.3149   48.294   3.7515 1.749706 5.006240 
1 1 1    1  -16    8 o   64.185   2.7857   66.924   3.5407   61.446   4.3015 5.477997 5.571333 
1 1 1    1  -16    9 o   76.673   2.4599   75.594   3.4928   77.752   3.4648 -2.158264 4.919795 
1 1 1    1  -16   10 o   61.441   2.3331   61.042   3.3782   61.840   3.2188 -0.7976189 4.666132 
1 1 1    1  -16   11 o   47.806   2.5564   46.464   3.3005   49.147   3.9047 -2.683067 5.112731 
1 1 1    1  -16   12 o   15.489   4.1386   16.128   5.7198   14.850   5.9828 1.277705 8.277116 
1 1 1    1  -16   13 o   34.546   3.1894   30.972   4.0188   38.119   4.9535 -7.147430 6.378740 
1 1 1    1  -16   14 o   35.390   3.1490   34.916   3.6867   35.865   5.1061 -0.9494438 6.297946 
1 1 1    1  -16   15 o   28.366   3.9704   35.250   4.5433   21.482   6.5127 13.76797 7.940845 
1 1 1    1  -16   16 o   24.573   4.3829   27.492   5.7223   21.654   6.6403 5.837812 8.765745 
1 1 1    1  -16   17 o   21.376   4.2769   21.016   5.1182   21.736   6.8536 -0.7194080 8.553864 
1 1 1    1  -16   18 o   29.048   4.6989   27.570   6.9329   30.527   6.3447 -2.957291 9.397868 
1 1 1    1  -16   19 o   20.685   5.3477   21.919   7.3062   19.451   7.8108 2.468424 10.69532 
1 1 1    1  -16   20 o   16.356   4.6473   15.882   6.7714   16.831   6.3669 -0.9485235 9.294558 
1 1 1    1  -16   21 f   14.672   4.4438   17.816   7.1474   11.527   5.2823 6.288527 8.887550 
1 1 1    1  -16   22 o   23.342   5.0614   27.070   7.5416   19.613   6.7525 7.457121 10.12285 
1 1 1    1  -15    0 o   40.277   1.9059   40.991   2.3243   39.562   3.0211 1.429375 3.811701 
1 1 1    1  -15    1 o   49.587   2.2522   47.858   3.2232   51.315   3.1466 -3.457005 4.504453 
1 1 1    1  -15    2 f   87.954   2.6393   89.739   3.7506   86.169   3.7142 3.570702 5.278525 
1 1 1    1  -15    3 o   76.385   2.4619   78.812   3.5517   73.959   3.4102 4.853409 4.923782 
1 1 1    1  -15    4 o  122.566   3.9417  123.886   5.2210  121.246   5.9067 2.640686 7.883364 
1 1 1    1  -15    5 o  154.734   4.5831  159.965   6.4419  149.502   6.5208 10.46368 9.166179 
1 1 1    1  -15    6 o  173.631   5.8039  172.135   8.1937  175.128   8.2223 -2.993668 11.60785 
1 1 1    1  -15    7 o  112.259   3.4727  111.587   4.6803  112.931   5.1315 -1.343399 6.945334 
1 1 1    1  -15    8 o  104.252   3.1926  103.050   4.6063  105.453   4.4219 -2.403931 6.385225 
1 1 1    1  -15    9 o   70.334   2.8345   71.928   3.8057   68.740   4.2017 3.188637 5.669001 
1 1 1    1  -15   10 o   56.549   2.6262   58.721   3.3263   54.378   4.0648 4.342693 5.252386 
1 1 1    1  -15   11 o   63.059   2.5001   60.422   3.4635   65.696   3.6064 -5.273571 5.000248 
1 1 1    1  -15   12 o   62.729   2.4272   60.473   3.1931   64.986   3.6565 -4.512398 4.854462 
1 1 1    1  -15   13 o   60.907   2.5874   60.030   3.2452   61.784   4.0307 -1.754028 5.174783 
1 1 1    1  -15   14 o   15.108   4.1356   13.811   5.5246   16.406   6.1557 -2.595395 8.271224 
1 1 1    1  -15   15 o   33.969   3.1525   32.966   3.8617   34.973   4.9840 -2.006805 6.305029 
1 1 1    1  -15   16 o   30.771   3.7315   28.884   5.4569   32.657   5.0911 -3.772566 7.463100 
1 1 1    1  -15   17 o   35.817   2.9807   32.231   3.9573   39.404   4.4585 -7.172951 5.961379 
1 1 1    1  -15   18 f   26.321   5.4269   29.173   6.5622   23.468   8.6454 5.705338 10.85385 
1 1 1    1  -15   19 o   38.702   4.3621   57.442   5.0666   19.962   7.1021 37.47951 8.724170 
1 1 1    1  -15   20 o   33.238   4.0558   40.388   5.3436   26.088   6.1028 14.29964 8.111618 
1 1 1    1  -15   21 o   17.836   4.8228   20.286   7.3148   15.386   6.2876 4.900109 9.645682 
1 1 1    1  -15   22 o   15.931   4.6111   19.337   7.3111   12.525   5.6210 6.812250 9.222123 
1 1 1    1  -15   23 o   22.192   4.4097   24.868   5.1600   19.517   7.1524 5.351593 8.819425 
1 1 1    1  -14    0 o  148.359   4.8238  148.817   7.4602  147.900   6.1172 0.9176331 9.647507 
1 1 1    1  -14    1 o   65.697   2.4066   65.701   3.5149   65.692   3.2881 0.9384155E-02 4.813153 
1 1 1    1  -14    2 o   75.115   2.5935   75.866   3.7650   74.363   3.5679 1.502014 5.186969 
1 1 1    1  -14    3 o   83.005   2.4850   81.092   3.2824   84.919   3.7318 -3.826927 4.969998 
1 1 1    1  -14    4 o  121.244   3.8293  122.559   4.8678  119.929   5.9126 2.630264 7.658636 
1 1 1    1  -14    5 o  106.776   3.1904  105.109   4.6865  108.444   4.3303 -3.334999 6.380821 
1 1 1    1  -14    6 o   99.699   3.2552   98.339   4.9175  101.059   4.2667 -2.719284 6.510447 
1 1 1    1  -14    7 o  143.006   4.2714  143.802   5.9874  142.211   6.0935 1.590866 8.542834 
1 1 1    1  -14    8 o  102.201   3.3910  103.687   4.8870  100.714   4.7023 2.972763 6.781965 
1 1 1    1  -14    9 o   41.200   2.3527   40.690   3.4508   41.710   3.1989 -1.019527 4.705426 
1 1 1    1  -14   10 o  155.841   5.5763  162.301   6.9596  149.382   8.7145 12.91927 11.15252 
1 1 1    1  -14   11 o   88.203   3.0839   88.107   4.1737   88.300   4.5411 -0.1931458 6.167795 
1 1 1    1  -14   12 o   89.870   2.8853   93.516   3.8263   86.224   4.3197 7.291176 5.770675 
1 1 1    1  -14   13 o   65.414   2.5122   64.637   3.4208   66.192   3.6800 -1.554909 5.024353 
1 1 1    1  -14   14 o   59.724   2.5746   58.956   3.3367   60.492   3.9217 -1.536102 5.149137 
1 1 1    1  -14   15 o   49.005   2.5411   47.738   3.2860   50.272   3.8769 -2.533772 5.082150 
1 1 1    1  -14   16 o   31.627   3.5867   33.729   4.6545   29.524   5.4582 4.204992 7.173364 
1 1 1    1  -14   17 o   62.310   2.7303   60.419   3.4287   64.200   4.2500 -3.781467 5.460639 
1 1 1    1  -14   18 o   41.206   3.3005   44.300   4.1888   38.112   5.1017 6.187386 6.601036 
1 1 1    1  -14   19 o   37.953   3.9785   57.344   3.9855   18.562   6.8870 38.78144 7.957028 
1 1 1    1  -14   20 o   35.564   3.2421   37.682   3.5641   33.447   5.4167 4.234715 6.484111 
1 1 1    1  -14   21 o   23.632   4.8675   23.253   7.4062   24.011   6.3181 -0.7576504 9.735005 
1 1 1    1  -14   22 o   21.339   5.2114   22.958   7.4793   19.720   7.2590 3.237326 10.42273 
1 1 1    1  -14   23 o   34.207   4.3380   42.387   3.5954   26.026   7.8958 16.36148 8.675900 
1 1 1    1  -14   24 o   17.620   5.0928   15.567   6.7341   19.673   7.6420 -4.105954 10.18565 
1 1 1    1  -13    0 o  158.362   4.6983  158.135   7.5730  158.589   5.5629 -0.4533234 9.396592 
1 1 1    1  -13    1 f  188.680   5.8613  194.242   9.1758  183.119   7.2956 11.12311 11.72266 
1 1 1    1  -13    2 o   85.508   2.9403   87.630   4.3749   83.387   3.9296 4.243332 5.880589 
1 1 1    1  -13    3 o   18.962   3.2058   15.940   5.3715   21.985   3.5010 -6.044932 6.411671 
1 1 1    1  -13    4 o   77.864   2.4703   79.590   3.5062   76.138   3.4807 3.452049 4.940564 
1 1 1    1  -13    5 o   97.565   3.2780   97.934   4.3688   97.197   4.8883 0.7372131 6.556029 
1 1 1    1  -13    6 o   34.160   2.4248   33.902   3.3960   34.419   3.4621 -0.5175781 4.849664 
1 1 1    1  -13    7 o  202.837   6.4530  210.743   9.2317  194.931   9.0188 15.81189 12.90592 
1 1 1    1  -13    8 o   82.026   2.5206   81.375   3.4730   82.676   3.6541 -1.300972 5.041292 
1 1 1    1  -13    9 o   28.177   2.8187   29.464   4.0277   26.890   3.9444 2.574688 5.637383 
1 1 1    1  -13   10 o   69.435   2.4742   69.674   3.2119   69.197   3.7643 0.4777451 4.948361 
1 1 1    1  -13   11 o  123.938   4.0780  126.424   5.2757  121.452   6.2199 4.971817 8.155993 
1 1 1    1  -13   12 o   82.595   2.7228   83.120   3.9164   82.069   3.7836 1.050232 5.445552 
1 1 1    1  -13   13 o   74.405   2.7686   73.001   3.8223   75.809   4.0064 -2.808311 5.537246 
1 1 1    1  -13   14 o   76.900   3.0614   75.681   3.9496   78.118   4.6786 -2.437553 6.122790 
1 1 1    1  -13   15 o   95.338   3.4432   95.400   4.5013   95.275   5.2117 0.1248779 6.886476 
1 1 1    1  -13   16 o  114.090   4.0888  115.361   4.9592  112.818   6.5023 2.542816 8.177649 
1 1 1    1  -13   17 o   47.656   2.9932   51.524   4.0902   43.789   4.3711 7.734783 5.986363 
1 1 1    1  -13   18 f   38.499   2.8779   39.091   3.4138   37.907   4.6342 1.183281 5.755826 
1 1 1    1  -13   19 o   22.407   4.6768   23.647   6.2838   21.167   6.9286 2.479324 9.353699 
1 1 1    1  -13   20 o   23.766   3.6698   28.599   4.0619   18.932   6.1132 9.667471 7.339685 
1 1 1    1  -13   21 o   24.513   4.5703   21.677   6.9743   27.350   5.9083 -5.672869 9.140571 
1 1 1    1  -13   22 o   23.194   4.5971   18.515   5.5255   27.874   7.3486 -9.359133 9.194222 
1 1 1    1  -13   23 o   21.638   3.8351   29.070   4.2753   14.206   6.3683 14.86386 7.670262 
1 1 1    1  -13   24 o   30.631   4.8648   29.789   6.6512   31.472   7.1013 -1.683464 9.729689 
1 1 1    1  -13   25 o   19.919   5.3636   18.203   7.0748   21.635   8.0635 -3.431856 10.72715 
1 1 1    1  -12    0 o  124.263   3.7347  124.683   5.1561  123.843   5.4042 0.8403778 7.469364 
1 1 1    1  -12    1 o  106.928   3.5637  108.245   4.9695  105.611   5.1091 2.634056 7.127366 
1 1 1    1  -12    2 o   30.627   1.8216   32.294   2.2037   28.960   2.9012 3.334208 3.643260 
1 1 1    1  -12    3 o  247.977   8.4757  263.237   12.364  232.716   11.596 30.52126 16.95147 
1 1 1    1  -12    4 o  259.377   7.1610  258.683   10.144  260.070   10.110 -1.387512 14.32201 
1 1 1    1  -12    5 o   79.553   2.6984   80.030   3.9259   79.076   3.7030 0.9547501 5.396726 
1 1 1    1  -12    6 o   65.693   2.3599   65.523   3.2836   65.863   3.3902 -0.3398590 4.719706 
1 1 1    1  -12    7 o   83.735   2.6954   84.245   3.9568   83.225   3.6612 1.019905 5.390767 
1 1 1    1  -12    8 o  175.647   5.3999  169.019   7.6716  182.274   7.6015 -13.25529 10.79988 
1 1 1    1  -12    9 o   22.077   3.3771   21.765   5.0761   22.389   4.4557 -0.6239948 6.754246 
1 1 1    1  -12   10 o   36.835   2.5422   36.275   3.4743   37.395   3.7120 -1.119705 5.084301 
1 1 1    1  -12   11 o   68.187   2.5008   69.020   3.5594   67.353   3.5139 1.666595 5.001649 
1 1 1    1  -12   12 o   86.000   3.0160   88.326   4.2091   83.675   4.3207 4.651215 6.031977 
1 1 1    1  -12   13 o   72.159   2.4061   72.203   3.2672   72.114   3.5330 0.8896637E-01 4.812172 
1 1 1    1  -12   14 o   54.673   2.4427   54.435   3.1246   54.912   3.7555 -0.4762115 4.885392 
1 1 1    1  -12   15 o   72.881   3.0459   72.325   4.3917   73.436   4.2218 -1.111366 6.091825 
1 1 1    1  -12   16 o   46.261   2.5932   47.143   3.0137   45.378   4.2209 1.765137 5.186386 
1 1 1    1  -12   17 o   20.156   4.4492   20.255   6.4923   20.057   6.0854 0.1981964 8.898409 
1 1 1    1  -12   18 o   48.255   2.9679   45.717   4.1937   50.793   4.2009 -5.076260 5.935878 
1 1 1    1  -12   19 o   21.611   4.5620   20.777   6.5294   22.445   6.3731 -1.668386 9.124091 
1 1 1    1  -12   20 o   22.905   4.5072   20.351   6.7278   25.459   5.9998 -5.108105 9.014441 
1 1 1    1  -12   21 o   19.677   4.6541   22.822   6.6431   16.531   6.5200 6.290863 9.308115 
1 1 1    1  -12   22 f   36.818   3.1932   33.667   3.7949   39.969   5.1365 -6.301636 6.386325 
1 1 1    1  -12   23 o   32.817   4.1148   31.060   6.4231   34.574   5.1449 -3.514286 8.229598 
1 1 1    1  -12   24 o   20.829   4.8265   25.803   6.9014   15.855   6.7491 9.947877 9.652963 
1 1 1    1  -12   25 o   13.602   4.3170   15.255   6.5683   11.949   5.6038 3.305967 8.633984 
1 1 1    1  -12   26 o   25.403   3.9590   33.988   4.2800   16.819   6.6615 17.16910 7.917969 
1 1 1    1  -11    0 o  144.166   4.4716  149.794   6.7901  138.539   5.8203 11.25504 8.943205 
1 1 1    1  -11    1 o  117.844   3.4757  118.630   4.8750  117.058   4.9553 1.572762 6.951324 
1 1 1    1  -11    2 f  122.404   3.5528  122.365   5.1655  122.442   4.8793 -0.7660675E-01 7.105630 
1 1 1    1  -11    3 o   21.710   3.4620   19.168   5.1626   24.252   4.6140 -5.083158 6.923975 
1 1 1    1  -11    4 o  150.110   5.0070  150.214   7.3598  150.005   6.7908 0.2090607 10.01404 
1 1 1    1  -11    5 o  226.767   7.8743  227.781   10.944  225.754   11.325 2.026825 15.74851 
1 1 1    1  -11    6 o  205.517   6.2245  205.901   8.5554  205.133   9.0435 0.7681122 12.44908 
1 1 1    1  -11    7 o  127.270   3.8075  127.779   5.2037  126.761   5.5596 1.018051 7.614954 
1 1 1    1  -11    8 o  132.221   4.0789  131.037   5.8955  133.405   5.6386 -2.368073 8.157803 
1 1 1    1  -11    9 f   69.018   2.4532   73.277   2.8856   64.758   3.9683 8.519600 4.906482 
1 1 1    1  -11   10 o   28.834   2.5211   28.517   3.8801   29.150   3.2199 -0.6333027 5.042106 
1 1 1    1  -11   11 o   27.695   2.8864   28.605   2.9556   26.785   4.9588 1.819761 5.772824 
1 1 1    1  -11   12 o  100.512   3.2589  100.818   4.6698  100.206   4.5468 0.6121597 6.517706 
1 1 1    1  -11   13 o   77.885   2.6533   76.488   3.5417   79.282   3.9516 -2.793816 5.306508 
1 1 1    1  -11   14 o   40.098   2.9356   47.799   3.1503   32.397   4.9545 15.40242 5.871234 
1 1 1    1  -11   15 o  116.816   3.8695  117.674   5.0508  115.958   5.8636 1.715652 7.738974 
1 1 1    1  -11   16 o  112.548   3.5252  112.322   5.3737  112.774   4.5642 -0.4520874 7.050473 
1 1 1    1  -11   17 o  123.463   4.5857  127.316   5.8821  119.610   7.0369 7.706108 9.171490 
1 1 1    1  -11   18 o   19.867   4.0977   26.702   6.0929   13.033   5.4811 13.66930 8.195484 
1 1 1    1  -11   19 o   14.550   4.2390   16.275   6.3613   12.825   5.6046 3.450500 8.478079 
1 1 1    1  -11   20 o   24.401   4.4943   21.201   6.5755   27.602   6.1284 -6.400724 8.988562 
1 1 1    1  -11   21 o   12.910   3.9139   11.162   4.8252   14.659   6.1636 -3.496379 7.827724 
1 1 1    1  -11   22 o   21.297   4.0223   30.594   5.8899   12.000   5.4795 18.59394 8.044563 
1 1 1    1  -11   23 o   23.003   4.9804   24.452   6.8491   21.554   7.2323 2.898582 9.960775 
1 1 1    1  -11   24 o   36.740   3.2795   35.388   3.6458   38.093   5.4524 -2.704590 6.559032 
1 1 1    1  -11   25 o   18.291   4.5244   16.766   5.8393   19.816   6.9124 -3.049501 9.048699 
1 1 1    1  -11   26 o   13.918   4.2510   12.249   5.4183   15.587   6.5519 -3.337444 8.502090 
1 1 1    1  -11   27 o   12.494   4.1124   14.351   6.4214   10.637   5.1392 3.713544 8.224742 
1 1 1    1  -10    0 o  149.291   4.1410  147.437   6.1459  151.144   5.5516 -3.707565 8.282042 
1 1 1    1  -10    1 o  220.757   7.4180  221.296   10.614  220.217   10.366 1.079514 14.83598 
1 1 1    1  -10    2 o   11.284   2.8150   11.214   3.9112   11.354   4.0498 -0.1400242 5.630099 
1 1 1    1  -10    3 f  271.856   8.3994  268.985   10.271  274.728   13.293 -5.742096 16.79872 
1 1 1    1  -10    4 o  116.285   3.7467  118.928   5.7570  113.641   4.7965 5.287163 7.493340 
1 1 1    1  -10    5 o  226.104   7.1833  226.476   10.426  225.732   9.8841 0.7436066 14.36654 
1 1 1    1  -10    6 o  163.225   5.3046  163.027   7.8473  163.422   7.1396 -0.3949585 10.60916 
1 1 1    1  -10    7 o  115.078   3.4017  117.517   4.4117  112.638   5.1791 4.878693 6.803376 
1 1 1    1  -10    8 o  107.292   2.9691  106.552   4.1545  108.032   4.2428 -1.479973 5.938108 
1 1 1    1  -10    9 o  164.969   5.5572  165.098   7.5896  164.839   8.1196 0.2594452 11.11441 
1 1 1    1  -10   10 o   31.979   2.4039   33.465   3.5478   30.493   3.2446 2.971397 4.807772 
1 1 1    1  -10   11 o   66.531   2.3537   66.284   3.5725   66.778   3.0654 -0.4940872 4.707359 
1 1 1    1  -10   12 o   42.259   2.0398   47.676   2.7143   36.841   3.0456 10.83509 4.079582 
1 1 1    1  -10   13 o   99.364   3.0334   97.841   4.1653  100.886   4.4110 -3.045242 6.066872 
1 1 1    1  -10   14 o   51.730   2.4136   51.116   3.5604   52.344   3.2596 -1.227680 4.827130 
1 1 1    1  -10   15 o   82.621   2.7343   82.283   3.5376   82.960   4.1702 -0.6769562 5.468564 
1 1 1    1  -10   16 o  146.183   4.9513  147.215   6.4199  145.150   7.5397 2.064911 9.902652 
1 1 1    1  -10   17 o  118.862   3.9552  120.446   5.0221  117.278   6.1116 3.167847 7.910332 
1 1 1    1  -10   18 o   98.952   3.9586   98.905   5.8539   99.000   5.3305 -0.9455109E-01 7.917208 
1 1 1    1  -10   19 o   85.570   3.5212   83.963   4.9562   87.178   5.0031 -3.215103 7.042419 
1 1 1    1  -10   20 o   83.675   3.6487   82.274   5.2875   85.075   5.0294 -2.800949 7.297468 
1 1 1    1  -10   21 f   17.353   4.3865   20.104   6.3225   14.601   6.0821 5.502703 8.773049 
1 1 1    1  -10   22 f   59.221   3.0266   56.917   3.7706   61.525   4.7355 -4.607792 6.053281 
1 1 1    1  -10   23 o   29.658   4.0166   28.525   4.6708   30.792   6.5357 -2.267000 8.033175 
1 1 1    1  -10   24 o   14.811   4.6421   16.702   7.3556   12.920   5.6649 3.781329 9.284185 
1 1 1    1  -10   25 o   36.930   4.8850   32.487   8.4838   41.374   4.8455 -8.887596 9.770041 
1 1 1    1  -10   26 o   26.709   5.7635   27.379   8.8098   26.038   7.4336 1.340654 11.52696 
1 1 1    1  -10   27 o   26.250   5.5783   22.454   8.5748   30.046   7.1375 -7.592299 11.15661 
1 1 1    1  -10   28 o   17.246   5.1755   18.293   7.9208   16.200   6.6636 2.092880 10.35093 
1 1 1    1   -9    0 o  121.248   3.4818  117.950   4.9037  124.547   4.9441 -6.596947 6.963509 
1 1 1    1   -9    1 o  336.356   9.9335  337.535   14.059  335.177   14.038 2.357819 19.86708 
1 1 1    1   -9    2 o  242.922   7.3945  250.486   8.7735  235.359   11.905 15.12723 14.78893 
1 1 1    1   -9    3 o  129.853   4.1060  139.022   5.5438  120.685   6.0584 18.33694 8.211995 
1 1 1    1   -9    4 f  171.035   4.7406  169.452   6.8402  172.617   6.5653 -3.165070 9.481127 
1 1 1    1   -9    5 o  168.458   5.5738  169.309   7.9850  167.608   7.7786 1.700180 11.14752 
1 1 1    1   -9    6 o   95.982   3.4731  102.696   4.9008   89.268   4.9227 13.42796 6.946239 
1 1 1    1   -9    7 o  138.781   4.5920  150.432   5.7404  127.128   7.1689 23.30408 9.183971 
1 1 1    1   -9    8 o  132.030   4.2527  142.555   5.6435  121.505   6.3633 21.04989 8.505305 
1 1 1    1   -9    9 o   55.655   2.1326   58.090   3.0862   53.220   2.9441 4.870350 4.265258 
1 1 1    1   -9   10 o  128.608   3.9863  133.313   5.3301  123.904   5.9289 9.408882 7.972549 
1 1 1    1   -9   11 o  232.646   7.6587  234.553   9.7615  230.738   11.804 3.814880 15.31748 
1 1 1    1   -9   12 o  119.131   3.8277  123.024   5.0093  115.238   5.7889 7.786293 7.655358 
1 1 1    1   -9   13 o   84.663   2.7811   84.226   3.6265   85.100   4.2175 -0.8734283 5.562246 
1 1 1    1   -9   14 o   34.315   2.1387   31.363   3.0826   37.268   2.9653 -5.904903 4.277303 
1 1 1    1   -9   15 o   54.580   2.2110   55.219   2.9479   53.941   3.2961 1.278152 4.422050 
1 1 1    1   -9   16 o  112.918   3.8432  112.570   5.1699  113.266   5.6879 -0.6962967 7.686340 
1 1 1    1   -9   17 o   44.322   2.5619   42.099   3.7568   46.544   3.4844 -4.444241 5.123897 
1 1 1    1   -9   18 o   34.642   2.7693   32.399   3.8186   36.885   4.0118 -4.485386 5.538603 
1 1 1    1   -9   19 f   95.936   3.5523   98.879   4.7507   92.992   5.2827 5.886444 7.104671 
1 1 1    1   -9   20 o   26.892   3.6160   35.588   3.2475   18.196   6.4619 17.39178 7.232051 
1 1 1    1   -9   21 o   53.633   2.6771   52.471   3.2862   54.795   4.2271 -2.323727 5.354136 
1 1 1    1   -9   22 o   75.893   3.2864   76.698   4.1217   75.088   5.1198 1.609726 6.572745 
1 1 1    1   -9   23 o   51.954   3.0951   58.572   3.3517   45.336   5.2043 13.23696 6.190170 
1 1 1    1   -9   24 o   32.128   3.9108   35.459   4.1880   28.796   6.6058 6.662668 7.821551 
1 1 1    1   -9   25 o   22.611   4.5298   21.406   6.1288   23.816   6.6719 -2.409529 9.059570 
1 1 1    1   -9   26 o   23.643   4.3428   22.611   5.4838   24.674   6.7355 -2.062883 8.685585 
1 1 1    1   -9   27 o   33.455   4.1382   34.555   4.3621   32.355   7.0336 2.199394 8.276406 
1 1 1    1   -9   28 o   16.691   4.4634   18.287   6.1445   15.094   6.4757 3.192270 8.926869 
1 1 1    1   -9   29 o   15.037   4.8021   15.017   7.0508   15.057   6.5213 -0.3978634E-01 9.604257 
1 1 1    1   -8    0 o  196.425   5.3511  190.807   7.5106  202.043   7.6241 -11.23622 10.70211 
1 1 1    1   -8    1 o  352.805   9.8495  353.231   13.461  352.380   14.383 0.8514099 19.69908 
1 1 1    1   -8    2 o  377.874   10.934  379.981   14.949  375.766   15.959 4.214539 21.86721 
1 1 1    1   -8    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -8    4 o  255.648   8.0595  258.161   10.226  253.134   12.460 5.026810 16.11895 
1 1 1    1   -8    5 o  355.745   10.696  358.156   14.392  353.334   15.828 4.821503 21.39282 
1 1 1    1   -8    6 o  169.947   4.5451  167.032   6.4740  172.862   6.3811 -5.830048 9.090158 
1 1 1    1   -8    7 o  111.638   3.5290  115.361   4.8070  107.916   5.1679 7.444756 7.057981 
1 1 1    1   -8    8 o  134.732   4.2053  140.909   5.8091  128.555   6.0821 12.35414 8.410539 
1 1 1    1   -8    9 o  156.472   4.6736  163.695   6.4879  149.250   6.7289 14.44450 9.347179 
1 1 1    1   -8   10 o  144.586   4.2260  142.286   6.0593  146.887   5.8924 -4.600479 8.451936 
1 1 1    1   -8   11 o   84.584   2.8359   85.128   3.9350   84.040   4.0847 1.087898 5.671772 
1 1 1    1   -8   12 o   49.869   2.0150   49.983   2.6353   49.754   3.0489 0.2288857 4.029964 
1 1 1    1   -8   13 o  117.076   3.4742  114.249   5.0297  119.903   4.7939 -5.654427 6.948357 
1 1 1    1   -8   14 f   86.188   2.4859   84.432   3.3644   87.944   3.6605 -3.511971 4.971775 
1 1 1    1   -8   15 o  165.494   4.4079  162.638   6.1253  168.349   6.3402 -5.710632 8.815749 
1 1 1    1   -8   16 o  119.150   3.6438  119.730   5.3763  118.569   4.9198 1.161392 7.287587 
1 1 1    1   -8   17 o  129.039   4.6025  129.878   6.2769  128.200   6.7329 1.678024 9.204967 
1 1 1    1   -8   18 o  115.350   3.8759  113.615   5.4467  117.085   5.5157 -3.470108 7.751756 
1 1 1    1   -8   19 o   50.802   2.5968   49.356   3.6038   52.248   3.7399 -2.892632 5.193663 
1 1 1    1   -8   20 o   20.894   4.2787   21.030   5.9834   20.758   6.1179 0.2727222 8.557457 
1 1 1    1   -8   21 o   55.831   2.6871   57.030   3.1690   54.633   4.3405 2.397091 5.374258 
1 1 1    1   -8   22 o  118.849   4.4910  124.773   5.6949  112.925   6.9459 11.84845 8.982017 
1 1 1    1   -8   23 f   45.238   2.9378   47.929   3.6125   42.546   4.6339 5.382576 5.875640 
1 1 1    1   -8   24 o   13.925   4.1324   11.630   5.2922   16.219   6.3483 -4.589126 8.264834 
1 1 1    1   -8   25 o   18.801   4.6524   15.685   6.1331   21.917   6.9976 -6.231561 9.304873 
1 1 1    1   -8   26 o   55.772   4.8154   53.942   6.8354   57.602   6.7846 -3.659260 9.630857 
1 1 1    1   -8   27 o   25.675   5.7969   26.004   8.9217   25.347   7.4040 0.6571636 11.59381 
1 1 1    1   -8   28 o   25.233   5.6039   21.937   8.5599   28.528   7.2350 -6.590765 11.20788 
1 1 1    1   -8   29 o   13.917   4.2101   15.158   6.0284   12.676   5.8787 2.481742 8.420217 
1 1 1    1   -7    0 o  254.540   10.310  ?   ?   254.540   10.310      ?      ? 
1 1 1    1   -7    1 o  294.284   10.762  ?   ?   294.284   10.762      ?      ? 
1 1 1    1   -7    2 o  115.788   2.9848  117.045   4.2161  114.531   4.2262 2.514008 5.969628 
1 1 1    1   -7    3 o  168.497   4.4503  173.274   6.0592  163.721   6.5197 9.552750 8.900588 
1 1 1    1   -7    4 o  118.928   3.3192  116.810   4.5653  121.046   4.8194 -4.235741 6.638412 
1 1 1    1   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -7    6 o  272.287   7.6153  271.230   11.147  273.343   10.378 -2.113220 15.23062 
1 1 1    1   -7    7 o  144.618   4.4170  151.634   6.0028  137.602   6.4813 14.03223 8.834044 
1 1 1    1   -7    8 o  101.166   2.9723   98.285   4.6217  104.047   3.7386 -5.761772 5.944512 
1 1 1    1   -7    9 o  223.670   6.9225  219.654   8.9527  227.686   10.561 -8.032211 13.84509 
1 1 1    1   -7   10 o   76.123   2.6390   86.634   3.5946   65.612   3.8647 21.02149 5.278022 
1 1 1    1   -7   11 o   84.196   2.6655   84.097   3.7377   84.295   3.8011 -0.1983337 5.330939 
1 1 1    1   -7   12 o   50.766   2.2157   49.035   3.2901   52.496   2.9685 -3.460716 4.431300 
1 1 1    1   -7   13 o   78.079   2.6023   78.389   3.7594   77.769   3.5993 0.6204758 5.204639 
1 1 1    1   -7   14 o   39.539   2.2241   39.193   3.3954   39.885   2.8736 -0.6922951 4.448188 
1 1 1    1   -7   15 o   81.221   2.6849   83.981   3.8129   78.461   3.7812 5.520561 5.369867 
1 1 1    1   -7   16 o  102.969   3.3989  108.048   4.2402   97.889   5.3134 10.15927 6.797894 
1 1 1    1   -7   17 o  116.627   3.7452  117.997   5.5684  115.257   5.0098 2.740517 7.490355 
1 1 1    1   -7   18 o  142.221   4.7237  144.555   5.9407  139.886   7.3458 4.668549 9.447391 
1 1 1    1   -7   19 o   63.029   2.6280   60.722   3.8521   65.336   3.5760 -4.613884 5.256090 
1 1 1    1   -7   20 o   51.442   2.8730   60.835   3.2698   42.049   4.7250 18.78522 5.746098 
1 1 1    1   -7   21 o   42.225   2.5963   37.634   3.4773   46.816   3.8563 -9.182156 5.192548 
1 1 1    1   -7   22 o   31.309   3.1043   31.490   3.7768   31.128   4.9278 0.3623581 6.208666 
1 1 1    1   -7   23 o   26.249   3.6775   31.095   3.7233   21.402   6.3429 9.693270 7.354970 
1 1 1    1   -7   24 o   18.021   4.2238   17.515   5.4893   18.527   6.4211 -1.012434 8.447685 
1 1 1    1   -7   25 o   23.245   4.0911   27.929   4.9794   18.562   6.4925 9.367474 8.182140 
1 1 1    1   -7   26 o   56.378   3.3899   61.204   3.6748   51.552   5.6975 9.652271 6.779753 
1 1 1    1   -7   27 o   33.421   3.5828   30.064   4.8289   36.779   5.2940 -6.715012 7.165541 
1 1 1    1   -7   28 o   60.559   4.1303   58.580   6.5942   62.538   4.9753 -3.958080 8.260564 
1 1 1    1   -7   29 o   30.153   5.6584   34.799   8.8199   25.508   7.0907 9.291092 11.31675 
1 1 1    1   -7   30 o   20.308   6.0077   19.709   8.3218   20.907   8.6670 -1.198170 12.01534 
1 1 1    1   -6    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -6    1 o  147.019   4.3436  150.979   5.3562  143.059   6.8395 7.920670 8.687218 
1 1 1    1   -6    2 o  270.345   9.9773  265.980   16.361  274.709   11.423 -8.729340 19.95463 
1 1 1    1   -6    3 o  119.105   3.3788  125.070   4.3701  113.140   5.1544 11.92975 6.757695 
1 1 1    1   -6    4 o  355.523   13.507  355.523   13.507  ?   ?       ?      ? 
1 1 1    1   -6    5 o  160.931   6.3878  160.931   6.3878  ?   ?       ?      ? 
1 1 1    1   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -6    7 o  316.030   11.553  316.030   11.553  ?   ?       ?      ? 
1 1 1    1   -6    8 o  158.139   4.5641  164.609   6.2856  151.669   6.6194 12.94008 9.128254 
1 1 1    1   -6    9 o   93.488   2.8720   99.834   3.7589   87.141   4.3432 12.69344 5.743915 
1 1 1    1   -6   10 o  306.778   10.649  312.493   14.136  301.062   15.930 11.43100 21.29742 
1 1 1    1   -6   11 o  263.671   14.098  263.671   14.098  ?   ?       ?      ? 
1 1 1    1   -6   12 o   73.950   2.6766   83.497   3.6611   64.403   3.9055 19.09373 5.353156 
1 1 1    1   -6   13 o  200.425   8.1747  200.425   8.1747  ?   ?       ?      ? 
1 1 1    1   -6   14 o   55.718   2.1989   53.761   3.1341   57.674   3.0853 -3.912197 4.397891 
1 1 1    1   -6   15 o  106.762   3.3125  107.050   4.8278  106.474   4.5370 0.5766525 6.625095 
1 1 1    1   -6   16 o  102.516   3.3783  102.180   5.0970  102.851   4.4354 -0.6710358 6.756639 
1 1 1    1   -6   17 o   33.224   2.3533   34.103   2.9021   32.345   3.7055 1.758293 4.706679 
1 1 1    1   -6   18 o   48.017   2.7404   63.597   2.7896   32.436   4.7177 31.16092 5.480787 
1 1 1    1   -6   19 o  106.048   3.6413  108.189   5.2495  103.907   5.0478 4.281998 7.282686 
1 1 1    1   -6   20 o  101.136   3.2202  100.578   4.3863  101.694   4.7158 -1.115471 6.440336 
1 1 1    1   -6   21 o  108.617   3.9147  115.138   5.1707  102.095   5.8791 13.04278 7.829445 
1 1 1    1   -6   22 o   97.682   3.5417   97.010   4.7470   98.353   5.2575 -1.343269 7.083458 
1 1 1    1   -6   23 o   63.496   2.9274   63.089   3.5158   63.902   4.6817 -0.8122444 5.854845 
1 1 1    1   -6   24 o   25.034   3.9213   24.427   5.1998   25.642   5.8710 -1.215473 7.842601 
1 1 1    1   -6   25 o   16.423   4.3007   18.249   6.0502   14.597   6.1138 3.652435 8.601362 
1 1 1    1   -6   26 o   34.567   3.7397   35.734   4.4795   33.399   5.9895 2.334557 7.479309 
1 1 1    1   -6   27 o   63.024   3.3322   67.584   4.0369   58.464   5.3027 9.119473 6.664476 
1 1 1    1   -6   28 o   41.146   3.8720   37.633   5.9500   44.658   4.9566 -7.024715 7.744017 
1 1 1    1   -6   29 o   49.404   3.3621   52.010   4.0184   46.798   5.3915 5.211468 6.724247 
1 1 1    1   -6   30 o   25.683   5.7328   24.851   8.9841   26.515   7.1237 -1.664833 11.46567 
1 1 1    1   -5    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -5    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -5    2 o  148.768   3.9758  146.692   5.6656  150.843   5.5793 -4.151123 7.951573 
1 1 1    1   -5    3 o  183.943   7.0737  183.943   7.0737  ?   ?       ?      ? 
1 1 1    1   -5    4 o  210.335   5.4351  210.302   8.0158  210.368   7.3423 -0.6597900E-01 10.87026 
1 1 1    1   -5    5 o  206.179   5.7492  201.274   7.6301  211.084   8.6022 -9.809784 11.49850 
1 1 1    1   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -5    7 o  391.623   18.136  391.623   18.136  ?   ?       ?      ? 
1 1 1    1   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -5    9 o  204.433   5.8821  204.874   7.8854  203.993   8.7302 0.8808441 11.76417 
1 1 1    1   -5   10 o   84.118   2.4603   81.892   3.5379   86.344   3.4200 -4.451614 4.920685 
1 1 1    1   -5   11 o  281.069   8.3198  268.509   11.370  293.629   12.149 -25.12033 16.63951 
1 1 1    1   -5   12 o  175.745   5.1198  180.101   7.3114  171.389   7.1689 8.711639 10.23963 
1 1 1    1   -5   13 o   58.224   2.1553   58.119   2.7000   58.330   3.3602 -0.2106209 4.310565 
1 1 1    1   -5   14 o  106.581   3.1488  104.297   4.5260  108.865   4.3788 -4.568657 6.297503 
1 1 1    1   -5   15 f  177.118   6.0710  179.255   8.6171  174.981   8.5540 4.274124 12.14193 
1 1 1    1   -5   16 o   72.828   2.5432   70.682   3.6304   74.974   3.5624 -4.291954 5.086348 
1 1 1    1   -5   17 o  146.109   6.0657  185.915   8.7715  106.303   8.3803 79.61154 12.13131 
1 1 1    1   -5   18 o   93.289   2.8879   93.755   4.3173   92.823   3.8366 0.9324799 5.775735 
1 1 1    1   -5   19 o  145.276   4.5987  135.425   6.9034  155.127   6.0773 -19.70213 9.197343 
1 1 1    1   -5   20 o   65.254   2.6211   63.768   3.6122   66.740   3.7991 -2.972305 5.242265 
1 1 1    1   -5   21 o  107.793   4.0870  108.144   5.8139  107.442   5.7456 0.7022018 8.173967 
1 1 1    1   -5   22 o   11.943   3.6437   11.217   4.8538   12.670   5.4358 -1.452923 7.287480 
1 1 1    1   -5   23 o   34.075   3.1469   29.856   4.5109   38.294   4.3891 -8.437925 6.293833 
1 1 1    1   -5   24 o   14.119   3.9647   13.956   5.3590   14.282   5.8445 -0.3264647 7.929486 
1 1 1    1   -5   25 o   59.880   3.0347   61.735   3.7898   58.025   4.7409 3.709408 6.069450 
1 1 1    1   -5   26 o   19.425   4.5001   17.811   6.4233   21.039   6.3044 -3.227936 9.000198 
1 1 1    1   -5   27 o   27.221   4.2073   26.109   5.8244   28.332   6.0730 -2.222683 8.414597 
1 1 1    1   -5   28 o   30.389   3.9753   26.188   5.7774   34.590   5.4619 -8.401955 7.950506 
1 1 1    1   -5   29 o   24.721   5.6845   26.928   8.7963   22.514   7.2026 4.413677 11.36894 
1 1 1    1   -5   30 o   18.325   4.9814   17.632   7.1212   19.019   6.9676 -1.387178 9.962841 
1 1 1    1   -5   31 o   22.401   5.1195   22.327   7.0828   22.475   7.3939 -0.1486416 10.23898 
1 1 1    1   -4    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -4    3 o  108.099   2.8800  107.331   4.3224  108.867   3.8072 -1.535942 5.760022 
1 1 1    1   -4    4 o  110.106   3.1661  115.434   4.3722  104.777   4.5804 10.65659 6.332180 
1 1 1    1   -4    5 o   84.686   2.4260   88.088   3.2898   81.284   3.5663 6.803932 4.851974 
1 1 1    1   -4    6 o  254.847   6.4971  257.081   8.9181  252.614   9.4507 4.467026 12.99419 
1 1 1    1   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -4    8 o  144.232   4.3170  142.518   5.9134  145.946   6.2910 -3.428085 8.633961 
1 1 1    1   -4    9 o  236.657   10.745  236.657   10.745  ?   ?       ?      ? 
1 1 1    1   -4   10 o  186.323   6.1013  231.839   7.3449  140.807   9.7445 91.03148 12.20258 
1 1 1    1   -4   11 o  162.715   5.2696  158.171   7.4198  167.260   7.4849 -9.088760 10.53928 
1 1 1    1   -4   12 o   54.947   2.0490   58.308   2.9940   51.585   2.7982 6.722752 4.098073 
1 1 1    1   -4   13 o  103.309   3.7404  111.396   5.0229   95.221   5.5438 16.17465 7.480893 
1 1 1    1   -4   14 o  151.967   4.4374  152.947   6.1046  150.987   6.4418 1.959427 8.874881 
1 1 1    1   -4   15 o  374.203   19.375  374.203   19.375  ?   ?       ?      ? 
1 1 1    1   -4   16 o  124.907   3.5045  124.493   4.7372  125.322   5.1656 -0.8293686 7.008902 
1 1 1    1   -4   17 o   94.526   2.6609   93.855   3.8197   95.196   3.7055 -1.340973 5.321765 
1 1 1    1   -4   18 o   25.554   2.4607   25.933   3.0402   25.176   3.8702 0.7567806 4.921453 
1 1 1    1   -4   19 o  126.467   3.8193  129.794   4.9906  123.140   5.7829 6.654343 7.638578 
1 1 1    1   -4   20 o   70.945   2.4243   69.495   3.2691   72.395   3.5806 -2.899811 4.848505 
1 1 1    1   -4   21 o  109.428   3.5781  112.221   4.3853  106.634   5.6552 5.587082 7.156272 
1 1 1    1   -4   22 o   96.036   3.3086   95.909   4.3096   96.164   5.0213 -0.2543259 6.617132 
1 1 1    1   -4   23 o   12.757   3.6973   13.656   5.2014   11.859   5.2559 1.797416 7.394565 
1 1 1    1   -4   24 o   19.603   4.1026   17.173   5.4292   22.033   6.1522 -4.860025 8.205241 
1 1 1    1   -4   25 o   49.999   3.0424   56.603   3.6681   43.396   4.8549 13.20674 6.084863 
1 1 1    1   -4   26 o   42.038   3.0261   40.704   3.8221   43.373   4.6925 -2.669094 6.052156 
1 1 1    1   -4   27 f   89.894   4.4620   89.894   4.4620  ?   ?       ?      ? 
1 1 1    1   -4   28 o   69.055   3.4205   67.133   4.3367   70.976   5.2908 -3.842903 6.841050 
1 1 1    1   -4   29 o   42.452   3.2669   43.667   4.1423   41.236   5.0528 2.430576 6.533721 
1 1 1    1   -4   30 o   25.393   4.6884   24.030   6.6131   26.757   6.6476 -2.727568 9.376737 
1 1 1    1   -4   31 f   13.211   4.4342   13.976   6.7448   12.446   5.7581 1.529982 8.868361 
1 1 1    1   -3    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -3    3 o  269.087   7.5334  267.971   11.162  270.202   10.121 -2.231293 15.06680 
1 1 1    1   -3    4 o   45.947   1.3422   44.777   1.9131   47.117   1.8830 -2.340290 2.684323 
1 1 1    1   -3    5 o  175.841   4.7719  175.021   7.0949  176.662   6.3832 -1.640869 9.543732 
1 1 1    1   -3    6 o  255.878   12.153  255.878   12.153  ?   ?       ?      ? 
1 1 1    1   -3    7 o  149.250   6.0379  ?   ?   149.250   6.0379      ?      ? 
1 1 1    1   -3    8 o  121.332   3.6443  126.889   5.1948  115.775   5.1124 11.11389 7.288562 
1 1 1    1   -3    9 o  101.943   2.7853   96.006   4.2342  107.880   3.6199 -11.87382 5.570596 
1 1 1    1   -3   10 o  140.773   4.2672  144.101   5.4776  137.445   6.5445 6.656204 8.534315 
1 1 1    1   -3   11 o  160.965   5.2943  167.603   6.5003  154.328   8.3585 13.27473 10.58864 
1 1 1    1   -3   12 o  301.047   11.171  301.047   11.171  ?   ?       ?      ? 
1 1 1    1   -3   13 o   96.799   2.9838  101.614   3.6946   91.985   4.6865 9.628593 5.967647 
1 1 1    1   -3   14 o  182.997   5.6281  184.533   8.3557  181.460   7.5422 3.072205 11.25619 
1 1 1    1   -3   15 o   21.161   2.8582   20.268   4.0732   22.054   4.0108 -1.785732 5.716450 
1 1 1    1   -3   16 o   65.439   2.3090   62.287   3.2675   68.591   3.2634 -6.304302 4.618071 
1 1 1    1   -3   17 o   45.541   2.2018   46.542   3.0437   44.539   3.1825 2.002907 4.403679 
1 1 1    1   -3   18 o  122.769   4.0794  122.588   5.4962  122.949   6.0298 -0.3606720 8.158869 
1 1 1    1   -3   19 o   35.399   2.3445   37.420   3.2558   33.378   3.3744 4.041859 4.689024 
1 1 1    1   -3   20 o   88.268   3.0478   84.999   4.6736   91.536   3.9133 -6.536568 6.095607 
1 1 1    1   -3   21 o  109.551   3.7400   91.423   5.5600  127.680   5.0035 -36.25688 7.479917 
1 1 1    1   -3   22 o   50.490   2.7907   52.310   3.8184   48.669   4.0708 3.641354 5.581361 
1 1 1    1   -3   23 o   57.582   2.4674   57.870   3.2955   57.295   3.6730 0.5742531 4.934741 
1 1 1    1   -3   24 o   65.770   2.7176   65.110   3.3632   66.430   4.2697 -1.319382 5.435220 
1 1 1    1   -3   25 o   38.002   3.3209   34.997   4.6990   41.007   4.6940 -6.010666 6.641848 
1 1 1    1   -3   26 o   28.647   3.7632   30.939   4.3239   26.355   6.1604 4.583250 7.526381 
1 1 1    1   -3   27 o   33.128   3.6353   32.467   4.6393   33.789   5.5981 -1.321781 7.270634 
1 1 1    1   -3   28 o   34.326   3.6655   35.762   4.9070   32.890   5.4465 2.872128 7.330972 
1 1 1    1   -3   29 o   40.754   3.2031   40.577   3.9917   40.932   5.0104 -0.3548126 6.406113 
1 1 1    1   -3   30 o   17.035   4.9593   18.632   7.6279   15.438   6.3398 3.193395 9.918571 
1 1 1    1   -3   31 o   25.162   4.6781   26.210   6.1623   24.113   7.0401 2.097033 9.356143 
1 1 1    1   -3   32 o   18.092   5.1677   16.004   7.2170   20.181   7.3984 -4.177319 10.33543 
1 1 1    1   -2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -2    4 o  204.588   10.467  204.588   10.467  ?   ?       ?      ? 
1 1 1    1   -2    5 o  119.299   3.1291  116.445   4.4421  122.153   4.4083 -5.707390 6.258183 
1 1 1    1   -2    6 o   81.688   2.2269   80.856   3.3492   82.521   2.9357 -1.665344 4.453700 
1 1 1    1   -2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -2    8 o   55.120   2.3680   55.120   2.3680  ?   ?       ?      ? 
1 1 1    1   -2    9 o   93.806   2.8986   92.243   3.7874   95.370   4.3889 -3.127045 5.797160 
1 1 1    1   -2   10 o   70.787   2.3142   72.358   3.0970   69.215   3.4394 3.142685 4.628308 
1 1 1    1   -2   11 o  148.071   4.2274  156.371   5.4496  139.770   6.4643 16.60144 8.454895 
1 1 1    1   -2   12 o  136.920   4.0658  142.987   5.2529  130.852   6.2073 12.13571 8.131631 
1 1 1    1   -2   13 o  114.281   3.5448  116.902   4.6507  111.661   5.3510 5.240692 7.089557 
1 1 1    1   -2   14 o  287.843   11.769  287.843   11.769  ?   ?       ?      ? 
1 1 1    1   -2   15 o   36.672   2.4868   37.198   3.9211   36.146   3.0596 1.052681 4.973556 
1 1 1    1   -2   16 o   66.853   2.6867   69.420   3.6409   64.286   3.9517 5.133728 5.373330 
1 1 1    1   -2   17 o  169.945   4.9054  178.830   6.6113  161.060   7.2485 17.77016 9.810764 
1 1 1    1   -2   18 o   76.012   2.5572   76.238   3.5366   75.787   3.6945 0.4508514 5.114323 
1 1 1    1   -2   19 o  149.415   4.2102  147.720   6.1340  151.111   5.7688 -3.390701 8.420490 
1 1 1    1   -2   20 o   45.014   2.5090   29.964   4.2439   60.064   2.6775 -30.10005 5.017935 
1 1 1    1   -2   21 o   50.151   2.2681   48.413   3.1504   51.889   3.2638 -3.476353 4.536294 
1 1 1    1   -2   22 o  129.241   4.0270  130.287   5.1504  128.194   6.1919 2.093399 8.053953 
1 1 1    1   -2   23 o   34.667   3.3064   15.997   5.5734   53.337   3.5590 -37.34015 6.612808 
1 1 1    1   -2   24 o   81.928   3.8490   81.928   3.8490  ?   ?       ?      ? 
1 1 1    1   -2   25 o   35.653   3.2903   27.576   4.4394   43.731   4.8575 -16.15514 6.580529 
1 1 1    1   -2   26 o   52.330   3.2151   52.894   4.1274   51.766   4.9308 1.127960 6.430288 
1 1 1    1   -2   27 o   45.523   3.2369   34.381   4.4795   56.665   4.6737 -22.28397 6.473787 
1 1 1    1   -2   28 o   18.340   4.4346   16.182   5.9740   20.498   6.5554 -4.316666 8.869170 
1 1 1    1   -2   29 o   17.944   4.1037   10.875   4.9982   25.013   6.5098 -14.13838 8.207314 
1 1 1    1   -2   30 o   38.377   3.3495   39.967   4.1773   36.787   5.2371 3.180649 6.699006 
1 1 1    1   -2   31 o   15.061   4.5530   12.135   5.3803   17.987   7.3464 -5.852508 9.105935 
1 1 1    1   -2   32 o   56.961   3.5506   55.973   4.4546   57.950   5.5303 -1.977482 7.101217 
1 1 1    1   -1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -1    3 o  147.361   5.5811  ?   ?   147.361   5.5811      ?      ? 
1 1 1    1   -1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -1    5 o  207.926   5.7661  209.219   8.5678  206.632   7.7190 2.586960 11.53213 
1 1 1    1   -1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -1    7 o   22.101   1.3535   25.561   1.5430   18.641   2.2242 6.919600 2.707054 
1 1 1    1   -1    8 o   83.805   2.8264   85.157   3.7208   82.454   4.2555 2.703011 5.652763 
1 1 1    1   -1    9 o  185.236   5.4271  191.566   7.3172  178.907   8.0169 12.65894 10.85411 
1 1 1    1   -1   10 o  160.794   5.2280  118.522   8.1963  203.066   6.4922 -84.54423 10.45598 
1 1 1    1   -1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -1   12 o  123.337   4.1280  120.762   5.8152  125.913   5.8604 -5.150421 8.255932 
1 1 1    1   -1   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   -1   14 f   86.315   4.7004   86.315   4.7004  ?   ?       ?      ? 
1 1 1    1   -1   15 o  146.504   4.5549  148.227   6.1177  144.782   6.7499 3.444839 9.109709 
1 1 1    1   -1   16 o   65.699   2.2155   64.383   3.0485   67.014   3.2156 -2.631218 4.430991 
1 1 1    1   -1   17 o   97.961   3.2128   82.719   4.5285  113.202   4.5586 -30.48306 6.425573 
1 1 1    1   -1   18 o   87.551   3.9878   87.551   3.9878  ?   ?       ?      ? 
1 1 1    1   -1   19 o   9.9443   3.0483   9.6601   4.2439   10.229   4.3770 -0.5683775 6.096576 
1 1 1    1   -1   20 o  143.977   5.1479  151.000   7.6469  136.953   6.8941 14.04759 10.29580 
1 1 1    1   -1   21 o   70.951   2.3589   70.299   3.2761   71.603   3.3947 -1.303818 4.717714 
1 1 1    1   -1   22 o  119.938   7.4829   42.463   13.423  197.413   6.6184 -154.9502 14.96574 
1 1 1    1   -1   23 o  164.650   5.1730  161.020   7.1071  168.280   7.5185 -7.260483 10.34595 
1 1 1    1   -1   24 o   53.367   2.8288   53.373   4.1174   53.362   3.8802 0.1068497E-01 5.657611 
1 1 1    1   -1   25 o   40.815   2.7703   40.025   3.6830   41.606   4.1393 -1.581577 5.540609 
1 1 1    1   -1   26 o   68.867   3.7717   68.867   3.7717  ?   ?       ?      ? 
1 1 1    1   -1   27 o   66.436   4.1130   66.436   4.1130  ?   ?       ?      ? 
1 1 1    1   -1   28 o   45.053   3.0955   44.045   3.6425   46.061   5.0061 -2.016174 6.191050 
1 1 1    1   -1   29 o   14.602   4.0972   12.286   5.3319   16.918   6.2226 -4.631577 8.194466 
1 1 1    1   -1   30 o   34.287   3.8315   35.759   4.6612   32.815   6.0822 2.944050 7.662908 
1 1 1    1   -1   31 o   43.538   3.4374   43.069   4.5118   44.008   5.1871 -0.9395065 6.874722 
1 1 1    1   -1   32 o   28.812   4.0183   13.556   5.9775   44.068   5.3718 -30.51174 8.036585 
1 1 1    1   -1   33 o   16.242   4.7551   16.109   6.3274   16.376   7.0999 -0.2671928 9.510210 
1 1 1    1    0    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    3 o   97.995   2.9351   98.638   3.5578   97.352   4.6691 1.286453 5.870153 
1 1 1    1    0    4 o  193.563   7.1399  159.590   10.024  227.536   10.170 -67.94594 14.27984 
1 1 1    1    0    5 o  298.288   13.841  ?   ?   298.288   13.841      ?      ? 
1 1 1    1    0    6 o  109.796   3.5354   76.639   5.9256  142.952   3.8579 -66.31228 7.070808 
1 1 1    1    0    7 o  122.546   5.3594  122.546   5.3594  ?   ?       ?      ? 
1 1 1    1    0    8 o  249.324   7.0080  247.405   10.651  251.242   9.1109 -3.837204 14.01593 
1 1 1    1    0    9 o  225.201   8.5225  225.201   8.5225  ?   ?       ?      ? 
1 1 1    1    0   10 o  223.742   8.7364  223.742   8.7364  ?   ?       ?      ? 
1 1 1    1    0   11 o  245.927   7.0180  244.411   10.473  247.444   9.3449 -3.033722 14.03604 
1 1 1    1    0   12 o  363.218   16.315  363.218   16.315  ?   ?       ?      ? 
1 1 1    1    0   13 o   99.472   5.9194   37.334   10.815  161.610   4.8157 -124.2765 11.83890 
1 1 1    1    0   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   15 o  154.843   5.4881  165.942   8.1117  143.745   7.3943 22.19672 10.97610 
1 1 1    1    0   16 o  150.331   5.6749  200.389   6.1504  100.274   9.5389 100.1145 11.34980 
1 1 1    1    0   17 o  221.831   8.8718  221.831   8.8718  ?   ?       ?      ? 
1 1 1    1    0   18 o   29.894   2.6362   20.711   4.4361   39.077   2.8495 -18.36533 5.272479 
1 1 1    1    0   19 o  114.372   3.5054  115.350   4.5956  113.394   5.2946 1.956291 7.010853 
1 1 1    1    0   20 o   33.603   2.7357   36.281   4.3860   30.925   3.2711 5.355608 5.471458 
1 1 1    1    0   21 o   90.390   2.8671   93.868   3.9251   86.912   4.1802 6.956673 5.734199 
1 1 1    1    0   22 o   98.277   3.1538   98.812   4.4683   97.741   4.4519 1.070511 6.307539 
1 1 1    1    0   23 o   52.993   3.8174   19.232   6.8229   86.753   3.4259 -67.52054 7.634706 
1 1 1    1    0   24 f   50.945   2.4595   48.940   3.3254   52.950   3.6248 -4.009899 4.919032 
1 1 1    1    0   25 o   45.259   2.8349   40.026   3.9180   50.492   4.0982 -10.46571 5.669753 
1 1 1    1    0   26 f   14.919   5.4355   14.919   5.4355  ?   ?       ?      ? 
1 1 1    1    0   27 o   69.333   3.8271   69.333   3.8271  ?   ?       ?      ? 
1 1 1    1    0   28 o   46.414   3.2494   45.333   3.8734   47.496   5.2185 -2.163738 6.498870 
1 1 1    1    0   29 o   16.703   4.6619   18.058   6.8855   15.347   6.2868 2.711247 9.323848 
1 1 1    1    0   30 o   30.310   4.1696   17.360   6.3439   43.260   5.4125 -25.89983 8.339105 
1 1 1    1    0   31 o   37.201   3.8516   40.809   4.2211   33.593   6.4437 7.216568 7.703181 
1 1 1    1    0   32 o   15.265   4.4814   13.671   5.6839   16.858   6.9300 -3.187521 8.962805 
1 1 1    1    0   33 o   23.869   3.9432   12.870   5.6910   34.869   5.4597 -21.99907 7.886479 
1 1 1    1    1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    1 o   11.549   0.9201   11.549   0.9201  ?   ?       ?      ? 
1 1 1    1    1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    3 o  210.956   10.996  ?   ?   210.956   10.996      ?      ? 
1 1 1    1    1    4 o   76.086   2.3457   95.118   2.8613   57.055   3.7177 38.06321 4.691320 
1 1 1    1    1    5 o   96.856   2.7426   87.026   4.2763  106.686   3.4351 -19.66035 5.485128 
1 1 1    1    1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    7 o  124.324   3.3802  131.592   4.6548  117.056   4.9025 14.53636 6.760299 
1 1 1    1    1    8 o  269.279   11.819  269.279   11.819  ?   ?       ?      ? 
1 1 1    1    1    9 o   60.750   2.4847   43.025   3.6355   78.475   3.3879 -35.45030 4.969384 
1 1 1    1    1   10 o   47.565   2.8675   23.024   4.7790   72.106   3.1705 -49.08211 5.735090 
1 1 1    1    1   11 o   39.512   2.7043   39.512   2.7043  ?   ?       ?      ? 
1 1 1    1    1   12 o  153.137   7.0456  153.137   7.0456  ?   ?       ?      ? 
1 1 1    1    1   13 o   27.304   2.4348   23.676   3.7674   30.931   3.0854 -7.254505 4.869539 
1 1 1    1    1   14 o  141.123   5.5330  141.123   5.5330  ?   ?       ?      ? 
1 1 1    1    1   15 o   59.143   2.5131   75.367   3.2210   42.918   3.8585 32.44937 5.026217 
1 1 1    1    1   16 o   92.204   4.0000   92.204   4.0000  ?   ?       ?      ? 
1 1 1    1    1   17 f   97.047   4.1099   97.047   4.1099  ?   ?       ?      ? 
1 1 1    1    1   18 o   48.359   2.0588   49.831   2.7839   46.887   3.0340 2.944180 4.117680 
1 1 1    1    1   19 o   73.969   2.5236   74.667   3.6125   73.271   3.5247 1.396339 5.047179 
1 1 1    1    1   20 o   11.861   3.2277   10.226   4.3826   13.496   4.7398 -3.270069 6.455409 
1 1 1    1    1   21 o  154.750   5.1860  113.241   8.7369  196.258   5.5897 -83.01718 10.37197 
1 1 1    1    1   22 o   43.670   2.3157   44.957   3.2844   42.383   3.2655 2.574093 4.631461 
1 1 1    1    1   23 o   44.967   2.5419   42.145   3.5422   47.790   3.6467 -5.644390 5.083880 
1 1 1    1    1   24 o  103.391   3.5281  100.978   4.7783  105.804   5.1920 -4.826553 7.056123 
1 1 1    1    1   25 o   24.447   3.1992   11.069   4.8148   37.826   4.2139 -26.75694 6.398382 
1 1 1    1    1   26 o   50.331   3.1221   37.789   4.3002   62.873   4.5276 -25.08329 6.244230 
1 1 1    1    1   27 o   78.939   4.5015   78.939   4.5015  ?   ?       ?      ? 
1 1 1    1    1   28 o   67.234   4.3135   67.234   4.3135  ?   ?       ?      ? 
1 1 1    1    1   29 o   54.070   3.3201   52.290   4.3788   55.849   4.9918 -3.558762 6.640148 
1 1 1    1    1   30 o   12.443   3.8866   12.427   5.4244   12.459   5.5677 -0.3237152E-01 7.773240 
1 1 1    1    1   31 o   12.901   4.0377   14.218   5.9768   11.584   5.4305 2.633856 8.075390 
1 1 1    1    1   32 o   33.493   4.0569   35.287   4.8636   31.698   6.4946 3.588762 8.113790 
1 1 1    1    1   33 o   21.347   4.5667   19.494   6.4158   23.201   6.5005 -3.706495 9.133366 
1 1 1    1    2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    1 o  179.433   6.8009  179.433   6.8009  ?   ?       ?      ? 
1 1 1    1    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    3 o   31.727   1.5458  ?   ?    31.727   1.5458      ?      ? 
1 1 1    1    2    4 o   63.042   2.5803   63.042   2.5803  ?   ?       ?      ? 
1 1 1    1    2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    6 o   63.688   2.7292  ?   ?    63.688   2.7292      ?      ? 
1 1 1    1    2    7 o  168.331   5.4579  224.339   5.2559  112.324   9.5671 112.0150 10.91575 
1 1 1    1    2    8 o   80.608   3.7292   80.608   3.7292  ?   ?       ?      ? 
1 1 1    1    2    9 o   40.419   2.6628  ?   ?    40.419   2.6628      ?      ? 
1 1 1    1    2   10 o   31.091   2.7648   31.091   2.7648  ?   ?       ?      ? 
1 1 1    1    2   11 o  215.450   8.3231  215.450   8.3231  ?   ?       ?      ? 
1 1 1    1    2   12 o  150.271   4.3863  147.799   6.3522  152.743   6.0505 -4.943787 8.772626 
1 1 1    1    2   13 o  185.934   7.9814  185.934   7.9814  ?   ?       ?      ? 
1 1 1    1    2   14 o  281.386   17.757   78.430   31.778  484.342   15.856 -405.9117 35.51434 
1 1 1    1    2   15 o  356.154   15.441  356.154   15.441  ?   ?       ?      ? 
1 1 1    1    2   16 o  131.123   4.4069  136.313   5.5431  125.933   6.8524 10.37945 8.813729 
1 1 1    1    2   17 o  219.067   9.0066  219.067   9.0066  ?   ?       ?      ? 
1 1 1    1    2   18 o  150.501   6.6123  150.501   6.6123  ?   ?       ?      ? 
1 1 1    1    2   19 o   70.509   2.8886   53.845   4.2542   87.174   3.9088 -33.32967 5.777284 
1 1 1    1    2   20 o   65.286   2.7506   44.642   4.3791   85.930   3.3299 -41.28783 5.501278 
1 1 1    1    2   21 o   33.460   2.6263   28.622   4.1754   38.299   3.1867 -9.677332 5.252591 
1 1 1    1    2   22 o   57.604   2.6795   42.222   4.3122   72.987   3.1817 -30.76467 5.358949 
1 1 1    1    2   23 o   52.033   2.5510   54.167   3.6112   49.900   3.6041 4.267506 5.102017 
1 1 1    1    2   24 o  101.485   3.5151   96.625   4.5628  106.345   5.3483 -9.719490 7.030175 
1 1 1    1    2   25 o   48.866   2.8541   53.074   3.6012   44.658   4.4288 8.415493 5.708161 
1 1 1    1    2   26 o   72.409   3.5810   72.409   3.5810  ?   ?       ?      ? 
1 1 1    1    2   27 o   40.555   2.9513   39.545   3.9635   41.564   4.3739 -2.019222 5.902617 
1 1 1    1    2   28 o   86.389   3.9642   89.650   4.9583   83.127   6.1867 6.523560 7.928456 
1 1 1    1    2   29 o   33.770   3.2280   33.769   4.2814   33.771   4.8321 -0.2277374E-02 6.456007 
1 1 1    1    2   30 o   38.146   3.8164   37.256   5.4374   39.035   5.3567 -1.779400 7.632816 
1 1 1    1    2   31 o   13.617   4.0870   12.499   5.4338   14.735   6.1064 -2.235801 8.173965 
1 1 1    1    2   32 o   32.181   3.8360   16.163   6.4582   48.199   4.1416 -32.03607 7.672081 
1 1 1    1    2   33 o   30.051   4.1032   24.504   6.3095   35.598   5.2473 -11.09453 8.206324 
1 1 1    1    2   34 o   14.704   4.2423   15.354   5.9181   14.053   6.0797 1.301779 8.484508 
1 1 1    1    3    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    1 o  159.404   4.4146  160.916   5.7813  157.893   6.6732 3.022980 8.829226 
1 1 1    1    3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    4 o   54.020   2.1149   31.967   3.6498   76.072   2.1379 -44.10514 4.229841 
1 1 1    1    3    5 o   48.633   2.0489   27.705   3.5458   69.560   2.0540 -41.85513 4.097762 
1 1 1    1    3    6 o  113.703   3.1383  117.388   4.3113  110.019   4.5616 7.369370 6.276588 
1 1 1    1    3    7 o   98.589   3.3732   72.497   5.0605  124.681   4.4616 -52.18346 6.746435 
1 1 1    1    3    8 o   35.336   1.3834   36.189   1.8069   34.483   2.0954 1.705944 2.766881 
1 1 1    1    3    9 o  268.546   8.6120  267.203   11.555  269.890   12.773 -2.687805 17.22400 
1 1 1    1    3   10 o  179.617   7.0450  246.022   8.3472  113.212   11.351 132.8095 14.09010 
1 1 1    1    3   11 o  325.875   14.463  325.875   14.463  ?   ?       ?      ? 
1 1 1    1    3   12 o   78.787   2.6601   80.524   3.4221   77.049   4.0735 3.474648 5.320191 
1 1 1    1    3   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   14 o  222.764   7.1148  214.220   10.262  231.308   9.8572 -17.08739 14.22953 
1 1 1    1    3   15 o  101.097   4.9737   53.481   8.1876  148.712   5.6493 -95.23138 9.947429 
1 1 1    1    3   16 o   69.721   2.3763   81.763   2.9721   57.680   3.7085 24.08330 4.752509 
1 1 1    1    3   17 o   76.324   4.0734   76.324   4.0734  ?   ?       ?      ? 
1 1 1    1    3   18 o   68.711   4.8750   20.788   8.0849  116.633   5.4495 -95.84470 9.750031 
1 1 1    1    3   19 o   91.877   2.7605   93.762   3.7069   89.992   4.0915 3.770500 5.521059 
1 1 1    1    3   20 o  113.753   3.5405  110.409   4.8989  117.097   5.1128 -6.688194 7.080926 
1 1 1    1    3   21 o   54.813   2.8493   32.878   5.0552   76.749   2.6303 -43.87061 5.698521 
1 1 1    1    3   22 o   40.803   3.1829   14.013   5.6693   67.592   2.8951 -53.57894 6.365708 
1 1 1    1    3   23 f   88.385   5.9438   24.801   10.092  151.969   6.2819 -127.1682 11.88764 
1 1 1    1    3   24 o   42.302   2.9591   41.745   4.5787   42.859   3.7497 -1.113995 5.918167 
1 1 1    1    3   25 o  109.012   4.6952  109.012   4.6952  ?   ?       ?      ? 
1 1 1    1    3   26 o   89.067   3.3978   89.286   4.3805   88.847   5.1954 0.4391403 6.795627 
1 1 1    1    3   27 o   40.749   2.9952   42.370   3.6665   39.129   4.7373 3.241234 5.990425 
1 1 1    1    3   28 o   68.576   4.2784   68.576   4.2784  ?   ?       ?      ? 
1 1 1    1    3   29 o   40.967   3.1718   42.782   3.9883   39.152   4.9329 3.630268 6.343517 
1 1 1    1    3   30 o   43.739   3.3024   43.659   4.3283   43.819   4.9890 -0.1598625 6.604853 
1 1 1    1    3   31 o   35.881   3.4086   37.272   4.6125   34.490   5.0199 2.781906 6.817210 
1 1 1    1    3   32 o   34.141   5.4058   30.444   9.6333   37.838   4.9081 -7.393881 10.81161 
1 1 1    1    3   33 o   21.617   4.2316   13.137   5.9350   30.098   6.0334 -16.96106 8.463239 
1 1 1    1    3   34 o   12.256   3.8706   11.055   5.1784   13.457   5.7541 -2.402508 7.741169 
1 1 1    1    4    0 o  211.416   7.9494  211.416   7.9494  ?   ?       ?      ? 
1 1 1    1    4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4    4 o  111.549   3.2385  105.314   4.7575  117.783   4.3953 -12.46876 6.477053 
1 1 1    1    4    5 o   39.169   2.5461   13.545   4.6197   64.793   2.1423 -51.24831 5.092247 
1 1 1    1    4    6 o  167.032   4.5985  170.523   6.0413  163.541   6.9344 6.981613 9.196942 
1 1 1    1    4    7 o   47.165   1.9539   47.165   1.9539  ?   ?       ?      ? 
1 1 1    1    4    8 o   76.880   2.4389   95.710   2.6632   58.050   4.0867 37.66047 4.877885 
1 1 1    1    4    9 o  190.119   5.0668  189.241   6.7047  190.997   7.5984 -1.755646 10.13357 
1 1 1    1    4   10 o  221.609   8.4020  221.609   8.4020  ?   ?       ?      ? 
1 1 1    1    4   11 o  110.893   5.3999  ?   ?   110.893   5.3999      ?      ? 
1 1 1    1    4   12 o  224.421   9.1342  ?   ?   224.421   9.1342      ?      ? 
1 1 1    1    4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   14 o  194.951   7.9122  194.951   7.9122  ?   ?       ?      ? 
1 1 1    1    4   15 o   82.224   2.7238   81.924   3.7767   82.524   3.9259 -0.6002121 5.447604 
1 1 1    1    4   16 o   72.316   4.5911  117.669   3.4867   26.963   8.4945 90.70619 9.182244 
1 1 1    1    4   17 o  174.264   11.857   53.135   20.236  295.393   12.364 -242.2579 23.71411 
1 1 1    1    4   18 o   32.196   2.1865   31.085   3.0972   33.307   3.0871 -2.221767 4.372974 
1 1 1    1    4   19 o   45.839   3.3076   13.446   5.6633   78.232   3.4188 -64.78637 6.615189 
1 1 1    1    4   20 o  185.442   5.5451  188.400   7.7707  182.485   7.9125 5.915421 11.09018 
1 1 1    1    4   21 o   34.570   3.0850   15.872   5.5699   53.267   2.6541 -37.39536 6.169967 
1 1 1    1    4   22 o   44.558   3.1717   13.235   5.6174   75.882   2.9467 -62.64712 6.343371 
1 1 1    1    4   23 o   68.202   2.5020   68.794   3.4066   67.610   3.6654 1.183533 5.004006 
1 1 1    1    4   24 o   48.992   2.4617   48.248   3.2846   49.737   3.6675 -1.489094 4.923351 
1 1 1    1    4   25 o   38.158   3.5623   21.121   6.0670   55.195   3.7352 -34.07362 7.124610 
1 1 1    1    4   26 o   15.561   3.6741   9.9792   4.6007   21.142   5.7298 -11.16260 7.348300 
1 1 1    1    4   27 o   10.500   4.8217   10.500   4.8217  ?   ?       ?      ? 
1 1 1    1    4   28 o   13.097   3.7889   10.591   4.8721   15.604   5.8039 -5.012761 7.577790 
1 1 1    1    4   29 o   38.359   3.2300   38.467   4.2784   38.251   4.8402 0.2155304 6.460070 
1 1 1    1    4   30 o   98.310   4.7041  104.711   5.9659   91.909   7.2747 12.80178 9.408110 
1 1 1    1    4   31 o   44.241   3.4311   49.644   4.1179   38.837   5.4893 10.80718 6.862114 
1 1 1    1    4   32 o   46.672   3.3201   51.632   4.0480   41.712   5.2637 9.919495 6.640256 
1 1 1    1    4   33 o   11.386   3.7419   12.607   5.7114   10.166   4.8359 2.440886 7.483759 
1 1 1    1    4   34 o   14.731   4.2963   15.805   6.3831   13.657   5.7523 2.148611 8.592560 
1 1 1    1    5    0 o  201.665   5.4845  210.783   8.1925  192.546   7.2941 18.23740 10.96908 
1 1 1    1    5    1 o  226.245   6.9575  228.935   8.9675  223.555   10.640 5.379761 13.91497 
1 1 1    1    5    2 o  210.508   6.3147  212.046   8.5968  208.969   9.2517 3.077118 12.62932 
1 1 1    1    5    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5    5 o  116.897   3.1838  118.983   4.2836  114.811   4.7114 4.172569 6.367621 
1 1 1    1    5    6 o  250.723   10.649  ?   ?   250.723   10.649      ?      ? 
1 1 1    1    5    7 o  306.561   8.6638  299.255   11.130  313.866   13.280 -14.61130 17.32754 
1 1 1    1    5    8 o   58.648   3.0908   29.574   5.3723   87.722   3.0581 -58.14720 6.181682 
1 1 1    1    5    9 f  130.432   5.9204  ?   ?   130.432   5.9204      ?      ? 
1 1 1    1    5   10 o  325.960   9.3985  276.509   14.047  375.410   12.490 -98.90057 18.79693 
1 1 1    1    5   11 o   43.163   4.0553   43.163   4.0553  ?   ?       ?      ? 
1 1 1    1    5   12 o   47.434   3.3656   47.434   3.3656  ?   ?       ?      ? 
1 1 1    1    5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   14 o   72.842   4.9430   20.631   8.3705  125.053   5.2600 -104.4222 9.885954 
1 1 1    1    5   15 o  219.408   8.6367  219.408   8.6367  ?   ?       ?      ? 
1 1 1    1    5   16 o   9.8647   2.9509   9.2196   4.0222   10.510   4.3189 -1.290215 5.901762 
1 1 1    1    5   17 o  163.616   4.7796  170.390   6.0449  156.842   7.4051 13.54761 9.559119 
1 1 1    1    5   18 o   22.853   4.4397   22.853   4.4397  ?   ?       ?      ? 
1 1 1    1    5   19 o   45.722   3.6239   45.722   3.6239  ?   ?       ?      ? 
1 1 1    1    5   20 o  108.175   3.6013  112.646   4.6123  103.705   5.5321 8.941162 7.202560 
1 1 1    1    5   21 o  142.944   8.7811   60.774   15.786  225.115   7.6956 -164.3410 17.56219 
1 1 1    1    5   22 o  155.090   6.0842  155.090   6.0842  ?   ?       ?      ? 
1 1 1    1    5   23 o   51.026   2.6173   41.640   3.9791   60.412   3.4012 -18.77166 5.234689 
1 1 1    1    5   24 o   50.234   3.8949   17.731   6.7143   82.737   3.9497 -65.00582 7.789867 
1 1 1    1    5   25 o   89.005   4.3581   89.005   4.3581  ?   ?       ?      ? 
1 1 1    1    5   26 o   61.918   3.9399   61.918   3.9399  ?   ?       ?      ? 
1 1 1    1    5   27 o   27.175   3.5095   14.182   5.7062   40.168   4.0873 -25.98601 7.019019 
1 1 1    1    5   28 o   41.073   3.8249   15.107   6.1221   67.038   4.5870 -51.93127 7.649857 
1 1 1    1    5   29 o   53.833   3.2111   55.388   4.3894   52.278   4.6881 3.109726 6.422262 
1 1 1    1    5   30 o   92.604   5.7975   92.604   5.7975  ?   ?       ?      ? 
1 1 1    1    5   31 o   32.810   3.8602   35.744   4.5814   29.876   6.2142 5.868118 7.720443 
1 1 1    1    5   32 o   36.321   4.3251   27.642   6.8465   45.001   5.2868 -17.35909 8.650152 
1 1 1    1    5   33 o   31.579   4.3806   20.242   7.4186   42.915   4.6609 -22.67293 8.761239 
1 1 1    1    5   34 o   14.591   4.9475   11.243   5.4026   17.939   8.2899 -6.696780 9.894975 
1 1 1    1    6    0 o  203.705   5.6115  205.107   7.8522  202.303   8.0185 2.803574 11.22291 
1 1 1    1    6    1 o  258.322   7.9898  262.984   10.804  253.660   11.774 9.323517 15.97962 
1 1 1    1    6    2 o  145.779   3.9930  142.962   5.2573  148.597   6.0115 -5.635101 7.986071 
1 1 1    1    6    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6    5 o  266.117   9.7922  266.117   9.7922  ?   ?       ?      ? 
1 1 1    1    6    6 o  306.411   7.7585  296.723   11.310  316.100   10.624 -19.37698 15.51702 
1 1 1    1    6    7 o   83.253   2.6111   86.319   3.8384   80.188   3.5410 6.131020 5.222260 
1 1 1    1    6    8 o   85.315   2.4939   89.717   3.1457   80.912   3.8707 8.804108 4.987746 
1 1 1    1    6    9 o  238.599   6.6969  232.361   8.8269  244.837   10.074 -12.47614 13.39374 
1 1 1    1    6   10 o  351.308   17.346  ?   ?   351.308   17.346      ?      ? 
1 1 1    1    6   11 o   50.837   3.5656   50.837   3.5656  ?   ?       ?      ? 
1 1 1    1    6   12 o  193.494   5.3839  197.202   7.4451  189.786   7.7791 7.415482 10.76774 
1 1 1    1    6   13 f  354.460   16.308  354.460   16.308  ?   ?       ?      ? 
1 1 1    1    6   14 o   95.266   5.1349   95.266   5.1349  ?   ?       ?      ? 
1 1 1    1    6   15 o  120.470   3.9379  126.573   4.8711  114.366   6.1886 12.20709 7.875725 
1 1 1    1    6   16 o   47.549   2.0494   48.241   2.8948   46.857   2.9019 1.383312 4.098853 
1 1 1    1    6   17 o   78.186   3.7534   78.186   3.7534  ?   ?       ?      ? 
1 1 1    1    6   18 o  161.499   5.4276  197.948   6.5817  125.049   8.6322 72.89875 10.85513 
1 1 1    1    6   19 o  131.763   3.8759  130.723   4.9565  132.803   5.9603 -2.080902 7.751878 
1 1 1    1    6   20 o   68.589   2.2453   74.041   2.9932   63.137   3.3475 10.90443 4.490592 
1 1 1    1    6   21 o  116.475   7.5937   33.252   13.415  199.697   7.1203 -166.4449 15.18737 
1 1 1    1    6   22 o   59.098   3.5403   59.098   3.5403  ?   ?       ?      ? 
1 1 1    1    6   23 o  105.543   4.1615  109.471   5.8227  101.615   5.9472 7.855927 8.323058 
1 1 1    1    6   24 f   89.970   3.4409   77.456   4.7329  102.484   4.9958 -25.02877 6.881760 
1 1 1    1    6   25 o   30.333   3.4294   15.059   5.6994   45.607   3.8156 -30.54842 6.858759 
1 1 1    1    6   26 o   15.955   4.1435   13.057   5.3401   18.852   6.3370 -5.794621 8.286999 
1 1 1    1    6   27 o   24.337   6.0625   24.337   6.0625  ?   ?       ?      ? 
1 1 1    1    6   28 o   12.466   5.5154   12.466   5.5154  ?   ?       ?      ? 
1 1 1    1    6   29 o   24.110   4.4768   24.375   6.1199   23.845   6.5356 0.5306053 8.953610 
1 1 1    1    6   30 o   33.417   3.7067   37.861   4.4025   28.972   5.9645 8.889223 7.413318 
1 1 1    1    6   31 o   45.995   4.3199   24.106   7.1773   67.883   4.8094 -43.77717 8.639716 
1 1 1    1    6   32 o   29.568   3.5989   12.682   5.7572   46.455   4.3200 -33.77278 7.197773 
1 1 1    1    6   33 o   25.608   5.7509   23.791   9.1232   27.424   7.0042 -3.633442 11.50182 
1 1 1    1    6   34 o   20.901   5.1725   22.771   7.4336   19.031   7.1944 3.740458 10.34499 
1 1 1    1    7    0 o   91.269   2.5809   91.099   3.8210   91.439   3.4705 -0.3409729 5.161853 
1 1 1    1    7    1 o  196.931   5.6587  197.632   8.0903  196.230   7.9141 1.401733 11.31744 
1 1 1    1    7    2 o  137.776   3.7990  141.478   5.7657  134.074   4.9485 7.404114 7.598067 
1 1 1    1    7    3 o  227.453   8.2663  227.453   8.2663  ?   ?       ?      ? 
1 1 1    1    7    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7    5 o  251.278   7.1643  255.779   8.7399  246.777   11.354 9.001038 14.32862 
1 1 1    1    7    6 o  110.848   3.7337   78.134   6.2019  143.563   4.1594 -65.42907 7.467497 
1 1 1    1    7    7 o  253.348   7.2101  262.997   10.741  243.699   9.6217 19.29875 14.42017 
1 1 1    1    7    8 o  203.938   7.6915  203.938   7.6915  ?   ?       ?      ? 
1 1 1    1    7    9 o   56.105   3.4164   23.385   6.3305   88.826   2.5717 -65.44112 6.832880 
1 1 1    1    7   10 o   33.180   2.4505   16.426   4.4225   49.935   2.1119 -33.50838 4.900912 
1 1 1    1    7   11 o  394.203   17.474  394.203   17.474  ?   ?       ?      ? 
1 1 1    1    7   12 o  118.820   7.6167   37.482   13.996  200.157   6.0149 -162.6744 15.23345 
1 1 1    1    7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   14 o   35.073   3.2310   35.073   3.2310  ?   ?       ?      ? 
1 1 1    1    7   15 o  129.883   3.9917  132.425   5.2263  127.341   6.0350 5.084045 7.983466 
1 1 1    1    7   16 o   63.505   4.3768   21.707   7.8286  105.304   3.9165 -83.59678 8.753628 
1 1 1    1    7   17 o   46.817   2.0218   55.462   2.5094   38.172   3.1709 17.28992 4.043686 
1 1 1    1    7   18 o  123.123   3.4312  125.039   4.9125  121.208   4.7917 3.830925 6.862449 
1 1 1    1    7   19 o   72.002   2.5045   69.793   3.1607   74.211   3.8858 -4.417862 5.008955 
1 1 1    1    7   20 o  110.394   3.5235  110.452   4.3630  110.337   5.5340 0.1146011 7.047008 
1 1 1    1    7   21 o  151.336   4.7824  152.752   5.6461  149.920   7.7206 2.831543 9.564823 
1 1 1    1    7   22 o   28.282   2.8209   10.447   4.7484   46.117   3.0466 -35.67062 5.641709 
1 1 1    1    7   23 o   29.819   3.3845   21.820   5.5920   37.818   3.8143 -15.99743 6.769012 
1 1 1    1    7   24 o  115.707   4.6642  122.262   5.0851  109.151   7.8206 13.11178 9.328482 
1 1 1    1    7   25 o   15.142   4.0077   14.233   5.5031   16.052   5.8278 -1.818954 8.015451 
1 1 1    1    7   26 o   36.219   2.9992   34.544   3.9421   37.895   4.5212 -3.351006 5.998407 
1 1 1    1    7   27 o   45.019   4.6415   45.019   4.6415  ?   ?       ?      ? 
1 1 1    1    7   28 o   61.836   5.5132   18.287   7.7550  105.384   7.8385 -87.09734 11.02643 
1 1 1    1    7   29 o   19.871   4.5648   17.236   6.1058   22.507   6.7875 -5.270163 9.129663 
1 1 1    1    7   30 f   42.057   4.3833   19.920   6.9755   64.194   5.3100 -44.27465 8.766590 
1 1 1    1    7   31 o   12.809   3.9859   11.020   5.1224   14.597   6.1083 -3.577338 7.971847 
1 1 1    1    7   32 o   24.490   7.1854   24.490   7.1854  ?   ?       ?      ? 
1 1 1    1    7   33 o   20.016   4.8227   17.748   6.8737   22.284   6.7666 -4.536001 9.645449 
1 1 1    1    7   34 f   16.317   4.5966   15.906   6.5868   16.728   6.4133 -0.8211699 9.193292 
1 1 1    1    8    0 o   73.536   2.0481   73.875   2.7592   73.198   3.0275 0.6773224 4.096216 
1 1 1    1    8    1 o  128.930   3.4850  131.287   5.1374  126.572   4.7103 4.715584 6.969932 
1 1 1    1    8    2 o  166.315   3.9957  166.426   4.6127  166.205   6.5257 0.2208710 7.991316 
1 1 1    1    8    3 o  283.040   7.7571  275.649   10.034  290.431   11.832 -14.78174 15.51425 
1 1 1    1    8    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8    7 o  283.159   6.4379  278.741   8.0436  287.576   10.054 -8.834839 12.87572 
1 1 1    1    8    8 o  374.998   16.616  374.998   16.616  ?   ?       ?      ? 
1 1 1    1    8    9 o  396.327   16.628  396.327   16.628  ?   ?       ?      ? 
1 1 1    1    8   10 f  428.798   19.840  428.798   19.840  ?   ?       ?      ? 
1 1 1    1    8   11 o  153.169   10.583   53.527   18.202  252.811   10.800 -199.2835 21.16543 
1 1 1    1    8   12 o   81.044   2.5819   81.989   3.3973   80.099   3.8888 1.890221 5.163782 
1 1 1    1    8   13 o  141.851   3.9527  143.179   5.4449  140.524   5.7315 2.655136 7.905478 
1 1 1    1    8   14 o  104.352   3.3889  103.683   4.8975  105.021   4.6855 -1.338173 6.777884 
1 1 1    1    8   15 o  120.623   3.7776  120.959   4.8542  120.287   5.7893 0.6720047 7.555134 
1 1 1    1    8   16 o   69.511   4.1911   35.801   6.9672  103.220   4.6602 -67.41983 8.382108 
1 1 1    1    8   17 o   18.021   3.0730   17.538   4.3710   18.503   4.3207 -0.9641781 6.146020 
1 1 1    1    8   18 o   46.185   2.8944   46.185   2.8944  ?   ?       ?      ? 
1 1 1    1    8   19 o   54.328   3.0679   54.328   3.0679  ?   ?       ?      ? 
1 1 1    1    8   20 o  155.524   5.8613  104.840   9.6384  206.208   6.6724 -101.3680 11.72259 
1 1 1    1    8   21 o   32.076   2.6463   34.713   3.6469   29.440   3.8355 5.272839 5.292514 
1 1 1    1    8   22 o   33.329   2.6656   32.263   3.9119   34.395   3.6221 -2.131622 5.331241 
1 1 1    1    8   23 o   72.528   2.6237   76.105   3.3813   68.951   4.0126 7.154724 5.247310 
1 1 1    1    8   24 o   80.408   5.5062   24.397   9.6712  136.419   5.2668 -112.0212 11.01237 
1 1 1    1    8   25 o   65.674   2.8777   61.539   3.8137   69.809   4.3104 -8.270355 5.755332 
1 1 1    1    8   26 o   50.327   2.9360   51.785   4.3376   48.870   3.9581 2.914883 5.872088 
1 1 1    1    8   27 o   44.541   3.7111   26.167   6.1032   62.915   4.2237 -36.74804 7.422173 
1 1 1    1    8   28 o   66.759   3.3105   66.316   4.6884   67.202   4.6750 -0.8855438 6.620933 
1 1 1    1    8   29 o   23.519   4.2594   22.023   6.1841   25.014   5.8590 -2.991911 8.518867 
1 1 1    1    8   30 o   25.793   3.4686   11.864   5.2074   39.722   4.5833 -27.85806 6.937159 
1 1 1    1    8   31 o   60.169   3.0492   62.705   4.3011   57.632   4.3233 5.073586 6.098345 
1 1 1    1    8   32 o   15.548   4.3578   14.421   6.0765   16.675   6.2480 -2.254551 8.715579 
1 1 1    1    8   33 o   17.211   4.5509   17.729   6.7759   16.693   6.0770 1.035727 9.101789 
1 1 1    1    8   34 o   26.618   4.7204   27.967   6.6548   25.268   6.6966 2.698679 9.440877 
1 1 1    1    9    0 o  113.136   3.3674  116.663   4.9191  109.609   4.5999 7.054527 6.734726 
1 1 1    1    9    1 o  212.209   5.7229  205.669   8.1074  218.749   8.0795 -13.08089 11.44590 
1 1 1    1    9    2 o  136.808   3.3388  127.607   3.9065  146.008   5.4157 -18.40096 6.677600 
1 1 1    1    9    3 o  217.667   6.0074  215.832   7.9023  219.502   9.0504 -3.669601 12.01481 
1 1 1    1    9    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9    6 o  346.605   7.8118  340.228   9.3165  352.982   12.542 -12.75421 15.62369 
1 1 1    1    9    7 o  213.577   5.2169  233.210   5.5783  193.943   8.8174 39.26797 10.43377 
1 1 1    1    9    8 o  276.321   10.207  276.321   10.207  ?   ?       ?      ? 
1 1 1    1    9    9 o  379.954   11.789  412.743   15.372  347.165   17.877 65.57712 23.57725 
1 1 1    1    9   10 o  173.593   4.5572  196.315   6.0956  150.872   6.7761 45.44289 9.114421 
1 1 1    1    9   11 o  238.760   9.3473  238.760   9.3473  ?   ?       ?      ? 
1 1 1    1    9   12 o  217.671   8.1045  217.671   8.1045  ?   ?       ?      ? 
1 1 1    1    9   13 o   68.904   3.1003   68.904   3.1003  ?   ?       ?      ? 
1 1 1    1    9   14 o  166.005   4.8187  168.302   6.5063  163.708   7.1096 4.593826 9.637365 
1 1 1    1    9   15 o  182.974   5.2942  202.677   6.4354  163.271   8.4084 39.40569 10.58845 
1 1 1    1    9   16 o   61.357   4.4485   22.631   7.5763  100.084   4.6645 -77.45297 8.897089 
1 1 1    1    9   17 o   73.745   2.3580   73.710   3.1702   73.780   3.4915 -0.7087708E-01 4.716047 
1 1 1    1    9   18 o   75.543   3.7386   44.048   6.0345  107.038   4.4151 -62.98947 7.477196 
1 1 1    1    9   19 o   30.331   2.8784   13.535   5.1555   47.126   2.5618 -33.59074 5.756866 
1 1 1    1    9   20 o   69.766   4.1252   69.766   4.1252  ?   ?       ?      ? 
1 1 1    1    9   21 o   83.702   2.7029   83.108   3.7480   84.296   3.8956 -1.187447 5.405870 
1 1 1    1    9   22 o   90.127   4.9863   90.127   4.9863  ?   ?       ?      ? 
1 1 1    1    9   23 o   50.406   3.9037   18.022   6.7756   82.791   3.8792 -64.76856 7.807483 
1 1 1    1    9   24 o   96.012   6.8904   38.312   11.508  153.713   7.5819 -115.4006 13.78084 
1 1 1    1    9   25 o  103.688   4.6129  103.688   4.6129  ?   ?       ?      ? 
1 1 1    1    9   26 o   25.861   4.3823   27.946   6.5570   23.775   5.8160 4.171064 8.764691 
1 1 1    1    9   27 o   29.067   3.8531   18.805   6.4039   39.330   4.2866 -20.52496 7.706191 
1 1 1    1    9   28 o   33.475   3.1435   33.497   4.2332   33.454   4.6483 0.4297638E-01 6.287038 
1 1 1    1    9   29 f   26.782   3.2823   11.867   5.2198   41.696   3.9810 -29.82931 6.564680 
1 1 1    1    9   30 o   28.883   3.8100   29.079   5.3602   28.686   5.4161 0.3929214 7.620060 
1 1 1    1    9   31 o   49.977   3.8701   27.058   6.7788   72.896   3.7360 -45.83775 7.740141 
1 1 1    1    9   32 o   15.131   4.1256   11.888   5.2732   18.374   6.3462 -6.485942 8.251153 
1 1 1    1    9   33 o   24.782   4.5710   27.348   6.6261   22.215   6.2985 5.133690 9.142005 
1 1 1    1    9   34 o   17.110   5.1803   13.933   6.1366   20.288   8.3476 -6.354433 10.36051 
1 1 1    1   10    0 f  382.119   11.495  378.864   17.833  385.373   14.510 -6.509155 22.99033 
1 1 1    1   10    1 o  329.356   8.4042  329.582   11.877  329.129   11.894 0.4521790 16.80844 
1 1 1    1   10    2 o  234.796   6.3534  230.896   8.6851  238.696   9.2754 -7.799286 12.70685 
1 1 1    1   10    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    4 o  182.729   5.1876  182.729   5.1876  ?   ?       ?      ? 
1 1 1    1   10    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    6 o  200.628   4.7267  199.691   5.6474  201.565   7.5812 -1.874359 9.453434 
1 1 1    1   10    7 o  292.427   8.4055  319.461   8.1871  265.393   14.683 54.06818 16.81105 
1 1 1    1   10    8 o  205.533   4.6972  204.159   5.9356  206.907   7.2817 -2.748566 9.394368 
1 1 1    1   10    9 o  332.101   8.8490  333.836   10.008  330.366   14.597 3.470764 17.69809 
1 1 1    1   10   10 o  272.877   8.3545  247.468   11.224  298.286   12.378 -50.81847 16.70902 
1 1 1    1   10   11 o  219.952   8.6790  219.952   8.6790  ?   ?       ?      ? 
1 1 1    1   10   12 o   85.100   2.6164   84.511   3.7862   85.688   3.6120 -1.177345 5.232790 
1 1 1    1   10   13 o   98.320   3.4303   84.427   4.6188  112.214   5.0728 -27.78660 6.860571 
1 1 1    1   10   14 o   46.657   3.0596   46.657   3.0596  ?   ?       ?      ? 
1 1 1    1   10   15 o  179.793   5.1357  187.288   6.8533  172.297   7.6509 14.99091 10.27146 
1 1 1    1   10   16 o  112.974   3.4425  116.999   4.3465  108.950   5.3396 8.048653 6.885036 
1 1 1    1   10   17 o   44.605   3.3655   17.027   5.9500   72.182   3.1468 -55.15527 6.730904 
1 1 1    1   10   18 o  137.572   3.8095  135.772   5.2288  139.371   5.5416 -3.598709 7.619024 
1 1 1    1   10   19 o   23.263   2.8735   20.850   4.5816   25.676   3.4693 -4.826088 5.746936 
1 1 1    1   10   20 o   37.190   2.9361   12.358   5.2024   62.023   2.7233 -49.66502 5.872138 
1 1 1    1   10   21 f   62.836   4.5262   17.844   7.5767  107.829   4.9537 -89.98453 9.052383 
1 1 1    1   10   22 o   71.278   5.3282   22.068   8.7886  120.489   6.0264 -98.42116 10.65631 
1 1 1    1   10   23 o   83.281   6.0562   25.558   10.158  141.005   6.5970 -115.4472 12.11240 
1 1 1    1   10   24 o   20.319   3.8108   14.643   5.6024   25.995   5.1675 -11.35145 7.621670 
1 1 1    1   10   25 o   48.615   2.7690   50.016   3.6418   47.213   4.1720 2.802608 5.537901 
1 1 1    1   10   26 o   26.299   4.1492   24.126   6.0394   28.471   5.6913 -4.344885 8.298482 
1 1 1    1   10   27 o   18.678   4.0199   13.122   5.6325   24.234   5.7371 -11.11136 8.039844 
1 1 1    1   10   28 o   83.102   4.9354   83.102   4.9354  ?   ?       ?      ? 
1 1 1    1   10   29 o   18.225   4.3056   14.168   6.0215   22.283   6.1558 -8.114935 8.611178 
1 1 1    1   10   30 o   39.371   3.6385   25.739   5.9943   53.003   4.1261 -27.26360 7.277056 
1 1 1    1   10   31 o   17.916   4.2859   18.598   5.9109   17.234   6.2079 1.363813 8.571854 
1 1 1    1   10   32 o   26.458   4.0783   24.315   5.7515   28.601   5.7837 -4.285957 8.156653 
1 1 1    1   10   33 o   24.167   3.5005   11.473   5.2577   36.861   4.6229 -25.38887 7.001052 
1 1 1    1   10   34 o   52.580   3.7181   48.485   5.7611   56.676   4.7019 -8.191647 7.436265 
1 1 1    1   11    0 o  180.612   4.8118  181.379   6.8415  179.846   6.7683 1.532974 9.623674 
1 1 1    1   11    1 o   68.188   2.0117   66.127   3.0457   70.250   2.6291 -4.122864 4.023469 
1 1 1    1   11    2 o  231.022   5.9543  231.412   7.1913  230.632   9.4921 0.7793427 11.90859 
1 1 1    1   11    3 o   12.159   2.2553   12.244   2.8499   12.074   3.4963 0.1703138 4.510683 
1 1 1    1   11    4 f  128.736   3.2569  133.209   3.7779  124.262   5.3064 8.946571 6.513853 
1 1 1    1   11    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11    6 o  330.440   10.039  ?   ?   330.440   10.039      ?      ? 
1 1 1    1   11    7 o  110.841   2.7282  106.644   3.5698  115.037   4.1267 -8.392982 5.456429 
1 1 1    1   11    8 o  352.128   8.4838  343.724   10.660  360.532   13.201 -16.80737 16.96757 
1 1 1    1   11    9 o  179.579   4.7141  197.538   5.5480  161.621   7.6230 35.91786 9.428185 
1 1 1    1   11   10 o  269.783   7.2172  295.183   11.032  244.383   9.3081 50.80005 14.43437 
1 1 1    1   11   11 o  187.980   4.4223  187.831   5.1156  188.129   7.2152 -0.2984314 8.844688 
1 1 1    1   11   12 o   77.097   2.2778   75.465   3.2884   78.728   3.1528 -3.263031 4.555641 
1 1 1    1   11   13 o  216.117   5.5047  214.975   7.9227  217.260   7.6445 -2.285690 11.00948 
1 1 1    1   11   14 o  172.715   4.5733  171.048   6.3242  174.382   6.6079 -3.334106 9.146569 
1 1 1    1   11   15 o  187.753   7.1316  187.753   7.1316  ?   ?       ?      ? 
1 1 1    1   11   16 o   70.928   4.7220   20.579   8.4860  121.277   4.1446 -100.6989 9.444004 
1 1 1    1   11   17 o   91.319   2.8982   88.499   3.8781   94.139   4.3079 -5.639656 5.796349 
1 1 1    1   11   18 o   39.181   2.3692   40.692   3.5780   37.670   3.1064 3.021309 4.738342 
1 1 1    1   11   19 o   51.391   2.1605   50.261   2.9875   52.520   3.1219 -2.258976 4.321023 
1 1 1    1   11   20 o   20.124   3.1660   12.600   5.2275   27.649   3.5730 -15.04945 6.331906 
1 1 1    1   11   21 o   62.612   4.6582   18.780   7.6524  106.444   5.3138 -87.66374 9.316452 
1 1 1    1   11   22 o   59.693   4.3480   18.985   7.5757  100.400   4.2696 -81.41460 8.696073 
1 1 1    1   11   23 o   12.874   5.3805   12.874   5.3805  ?   ?       ?      ? 
1 1 1    1   11   24 o   21.450   3.3837   11.761   5.2299   31.139   4.2947 -19.37748 6.767343 
1 1 1    1   11   25 o   18.678   3.8975   13.613   5.6436   23.743   5.3769 -10.12946 7.794942 
1 1 1    1   11   26 o   17.681   4.2461   17.726   6.0960   17.637   5.9122 0.8966255E-01 8.492105 
1 1 1    1   11   27 o   17.956   4.6796   18.445   7.0463   17.466   6.1598 0.9789391 9.359126 
1 1 1    1   11   28 o   14.774   6.1704   14.774   6.1704  ?   ?       ?      ? 
1 1 1    1   11   29 o   60.862   2.8133   59.205   4.5850   62.518   3.2613 -3.313248 5.626567 
1 1 1    1   11   30 o   22.821   4.0184   14.365   6.2923   31.276   4.9997 -16.91120 8.036777 
1 1 1    1   11   31 o   20.581   3.9290   14.378   5.7367   26.783   5.3702 -12.40525 7.858075 
1 1 1    1   11   32 o   12.278   5.4878  ?   ?    12.278   5.4878      ?      ? 
1 1 1    1   11   33 o   19.996   4.5245   19.660   6.1725   20.332   6.6170 -0.6722450 9.049008 
1 1 1    1   11   34 o   15.251   4.3124   11.843   5.2855   18.660   6.8154 -6.816695 8.624717 
1 1 1    1   12    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12    1 o  213.587   6.2781  206.969   8.2433  220.206   9.4713 -13.23642 12.55613 
1 1 1    1   12    2 o  109.213   2.8034  111.840   3.2406  106.586   4.5753 5.254272 5.606723 
1 1 1    1   12    3 o   49.419   1.6336   46.291   1.8475   52.547   2.6946 -6.255844 3.267143 
1 1 1    1   12    4 o   93.563   2.2981   93.792   2.5358   93.333   3.8334 0.4593048 4.596245 
1 1 1    1   12    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12    7 o  213.126   5.0497  210.712   6.7302  215.540   7.5300 -4.828720 10.09933 
1 1 1    1   12    8 o  222.021   5.2761  224.234   6.7569  219.808   8.1052 4.425629 10.55225 
1 1 1    1   12    9 o   60.737   1.6134   59.300   2.1060   62.174   2.4447 -2.874599 3.226739 
1 1 1    1   12   10 o   89.585   2.2571   87.584   2.7738   91.586   3.5615 -4.002235 4.514241 
1 1 1    1   12   11 o  201.986   5.0322  212.367   5.9960  191.605   8.0833 20.76263 10.06434 
1 1 1    1   12   12 f  164.531   3.9539  155.643   4.8405  173.420   6.2533 -17.77704 7.907856 
1 1 1    1   12   13 o  196.131   5.6833  181.872   8.0640  210.390   8.0107 -28.51833 11.36657 
1 1 1    1   12   14 o  316.140   8.3649  314.157   11.922  318.123   11.737 -3.965546 16.72976 
1 1 1    1   12   15 o  154.131   4.0799  155.124   5.8109  153.139   5.7284 1.985153 8.159716 
1 1 1    1   12   16 o   86.707   2.5827   88.065   3.5532   85.349   3.7492 2.715988 5.165490 
1 1 1    1   12   17 o   67.385   2.3414   58.833   3.6704   75.937   2.9082 -17.10441 4.682896 
1 1 1    1   12   18 o   83.115   2.6536   83.603   3.5263   82.628   3.9663 0.9754868 5.307209 
1 1 1    1   12   19 o   96.760   3.3087   96.713   4.0604   96.806   5.2252 -0.9284210E-01 6.617346 
1 1 1    1   12   20 o   97.463   6.8167   37.030   11.957  157.896   6.5498 -120.8655 13.63346 
1 1 1    1   12   21 o   91.747   6.9606   27.601   11.161  155.894   8.3212 -128.2935 13.92124 
1 1 1    1   12   22 o   92.159   3.4576   89.402   4.6324   94.917   5.1343 -5.515259 6.915200 
1 1 1    1   12   23 o   29.772   3.8223   28.116   6.2628   31.428   4.3836 -3.312510 7.644548 
1 1 1    1   12   24 o   11.594   5.1934   11.594   5.1934  ?   ?       ?      ? 
1 1 1    1   12   25 o   21.625   3.4794   12.466   5.3968   30.784   4.3930 -18.31825 6.958705 
1 1 1    1   12   26 o   19.548   3.7242   11.018   5.0109   28.077   5.5110 -17.05877 7.448481 
1 1 1    1   12   27 o   59.237   4.2039   59.237   4.2039  ?   ?       ?      ? 
1 1 1    1   12   28 o   92.780   4.2435   88.580   6.1610   96.980   5.8371 -8.400696 8.487033 
1 1 1    1   12   29 o   45.527   4.1399   17.406   7.0370   73.648   4.3630 -56.24257 8.279814 
1 1 1    1   12   30 o   13.196   4.0910   12.637   5.7594   13.756   5.8115 -1.118387 8.181920 
1 1 1    1   12   31 o   32.051   5.7566   30.557   10.513   33.544   4.6929 -2.987146 11.51324 
1 1 1    1   12   32 o   11.959   3.8855   12.794   5.8544   11.123   5.1101 1.670525 7.770957 
1 1 1    1   12   33 o   18.795   4.3397   17.308   5.8810   20.283   6.3832 -2.974819 8.679405 
1 1 1    1   12   34 o   11.269   3.6915   11.666   5.3206   10.871   5.1187 0.7947960 7.383078 
1 1 1    1   13    0 o   23.011   2.8224   21.045   4.9998   24.977   2.6203 -3.931934 5.644815 
1 1 1    1   13    1 o  183.636   5.5923  187.378   8.7794  179.894   6.9296 7.483688 11.18467 
1 1 1    1   13    2 o  131.054   3.2286  132.310   4.1100  129.798   4.9802 2.512466 6.457108 
1 1 1    1   13    3 o  213.048   5.9353  212.325   5.8050  213.772   10.354 -1.447189 11.87064 
1 1 1    1   13    4 o   44.098   1.6907   44.298   1.7399   43.898   2.8994 0.4001350 3.381386 
1 1 1    1   13    5 o  208.580   6.2666  208.580   6.2666  ?   ?       ?      ? 
1 1 1    1   13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13    7 o   55.396   1.4201   57.538   1.9586   53.253   2.0567 4.285408 2.840103 
1 1 1    1   13    8 o  253.102   6.0244  240.313   7.3675  265.890   9.5338 -25.57715 12.04882 
1 1 1    1   13    9 o   36.800   1.4697   35.446   1.9904   38.154   2.1630 -2.707314 2.939416 
1 1 1    1   13   10 o  208.791   4.5716  202.308   5.7696  215.274   7.0930 -12.96527 9.143282 
1 1 1    1   13   11 o   87.140   2.3416   98.534   2.5966   75.747   3.8975 22.78732 4.683275 
1 1 1    1   13   12 o   83.032   2.0985   82.024   2.5557   84.041   3.3293 -2.016678 4.197097 
1 1 1    1   13   13 o   36.877   1.5062   35.180   1.9096   38.574   2.3299 -3.394207 3.012445 
1 1 1    1   13   14 o  179.560   4.4733  180.816   4.9158  178.304   7.4751 2.512787 8.946578 
1 1 1    1   13   15 o   90.569   4.7675   47.639   8.4894  133.498   4.3415 -85.85860 9.535095 
1 1 1    1   13   16 o   96.614   3.2272  107.265   3.4234   85.963   5.4718 21.30202 6.454457 
1 1 1    1   13   17 o   88.898   5.6955   25.095   10.587  152.702   4.2023 -127.6074 11.39093 
1 1 1    1   13   18 o   99.408   3.0385  102.055   4.0869   96.760   4.4973 5.295280 6.076914 
1 1 1    1   13   19 o   82.261   5.8367   29.712   10.360  134.811   5.3788 -105.0990 11.67337 
1 1 1    1   13   20 o  119.911   4.6757  126.506   4.8059  113.316   8.0219 13.19003 9.351327 
1 1 1    1   13   21 o  126.000   4.1204  124.321   5.4354  127.679   6.1943 -3.357735 8.240879 
1 1 1    1   13   22 o   61.231   2.7271   59.834   3.4944   62.628   4.1878 -2.794430 5.454259 
1 1 1    1   13   23 o   32.014   3.1702   31.168   4.5002   32.859   4.4665 -1.691093 6.340477 
1 1 1    1   13   24 o  117.997   5.2451  126.587   5.3343  109.406   9.0326 17.18124 10.49011 
1 1 1    1   13   25 o   57.486   2.7867   62.775   3.6202   52.197   4.2376 10.57827 5.573385 
1 1 1    1   13   26 o   75.841   4.0076   75.841   4.0076  ?   ?       ?      ? 
1 1 1    1   13   27 o   25.711   3.4914   12.794   5.5722   38.628   4.2084 -25.83390 6.982832 
1 1 1    1   13   28 o   34.775   3.5997   13.622   5.9122   55.927   4.1080 -42.30451 7.199316 
1 1 1    1   13   29 o   20.939   4.5725   19.644   6.5861   22.234   6.3447 -2.589663 9.145069 
1 1 1    1   13   30 o   38.234   3.1735   38.266   4.5701   38.201   4.4044 0.6449890E-01 6.347058 
1 1 1    1   13   31 o   19.234   4.6358   15.923   6.5802   22.544   6.5317 -6.621225 9.271557 
1 1 1    1   13   32 o   35.348   3.7808   36.044   5.6758   34.652   4.9965 1.391708 7.561663 
1 1 1    1   13   33 o   20.180   4.6863   14.944   6.5218   25.416   6.7315 -10.47219 9.372673 
1 1 1    1   13   34 o   43.284   4.2417   41.725   6.3317   44.843   5.6460 -3.118221 8.483396 
1 1 1    1   14    0 o  195.391   6.0010  194.197   8.0881  196.585   8.8674 -2.387573 12.00200 
1 1 1    1   14    1 o   74.180   2.6220   74.315   3.6267   74.044   3.7876 0.2707443 5.243913 
1 1 1    1   14    2 o  262.574   5.8547  261.497   6.9782  263.651   9.4029 -2.153656 11.70942 
1 1 1    1   14    3 o  117.402   2.6584  117.104   3.0421  117.699   4.3605 -0.5952225 5.316773 
1 1 1    1   14    4 o  126.400   3.2285  126.304   3.9595  126.495   5.1005 -0.1908951 6.456971 
1 1 1    1   14    5 o  115.711   2.8149  116.981   3.5376  114.440   4.3795 2.540482 5.629846 
1 1 1    1   14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14    7 o  180.958   6.3996  ?   ?   180.958   6.3996      ?      ? 
1 1 1    1   14    8 o  203.586   4.5203  197.808   5.6843  209.365   7.0300 -11.55710 9.040586 
1 1 1    1   14    9 o  116.133   3.1387  123.500   3.5704  108.765   5.1631 14.73481 6.277393 
1 1 1    1   14   10 o   74.341   1.7627   71.776   2.1770   76.906   2.7729 -5.130020 3.525366 
1 1 1    1   14   11 o   73.736   1.9844   79.531   2.3438   67.941   3.2029 11.59029 3.968859 
1 1 1    1   14   12 f   97.760   2.3666   95.175   2.8043  100.345   3.8130 -5.169685 4.733205 
1 1 1    1   14   13 o   24.557   1.8115   24.882   2.1491   24.232   2.9167 0.6491966 3.622966 
1 1 1    1   14   14 o   24.077   2.0367   20.623   2.7701   27.530   2.9864 -6.906450 4.073318 
1 1 1    1   14   15 o   96.016   2.6699   95.959   2.9706   96.072   4.4372 -0.1122513 5.339834 
1 1 1    1   14   16 o   63.195   2.9845   63.195   2.9845  ?   ?       ?      ? 
1 1 1    1   14   17 o   78.093   2.7556   75.664   3.5575   80.521   4.2092 -4.857773 5.511199 
1 1 1    1   14   18 o   75.228   2.9300   78.355   3.6726   72.102   4.5663 6.252953 5.859921 
1 1 1    1   14   19 o   66.620   2.4625   65.405   3.2430   67.835   3.7065 -2.430260 4.924911 
1 1 1    1   14   20 o   41.163   2.7811   34.402   4.2608   47.924   3.5754 -13.52280 5.562167 
1 1 1    1   14   21 o   52.579   4.2022   20.282   7.2415   84.877   4.2654 -64.59505 8.404334 
1 1 1    1   14   22 o   80.336   5.8398   25.102   10.076  135.569   5.9073 -110.4670 11.67959 
1 1 1    1   14   23 o   74.339   6.8990   24.798   9.7163  123.880   9.7968 -99.08264 13.79798 
1 1 1    1   14   24 o   52.845   4.2663   14.956   6.6687   90.734   5.3229 -75.77712 8.532602 
1 1 1    1   14   25 o   32.571   3.5264   15.769   6.0460   49.372   3.6315 -33.60287 7.052771 
1 1 1    1   14   26 o   13.005   3.8925   13.335   5.6416   12.675   5.3647 0.6595449 7.785085 
1 1 1    1   14   27 o   45.668   4.0121   17.876   6.7849   73.460   4.2841 -55.58393 8.024208 
1 1 1    1   14   28 o   61.589   3.4574   66.576   4.0655   56.602   5.5934 9.973980 6.914856 
1 1 1    1   14   29 o   31.137   3.7854   29.540   5.7695   32.734   4.9019 -3.193283 7.570764 
1 1 1    1   14   30 o   26.270   3.7176   12.285   5.5420   40.255   4.9567 -27.96991 7.435202 
1 1 1    1   14   31 o   35.262   3.7376   29.194   6.1552   41.330   4.2418 -12.13579 7.475197 
1 1 1    1   14   32 o   46.145   3.3213   45.380   5.3325   46.910   3.9608 -1.529575 6.642551 
1 1 1    1   14   33 o   33.730   4.0593   15.742   6.7663   51.718   4.4865 -35.97651 8.118591 
1 1 1    1   14   34 o   19.750   4.9000   19.726   7.1269   19.774   6.7266 -0.4753876E-01 9.799968 
1 1 1    1   15    0 o  111.665   3.2172  111.092   5.0063  112.237   4.0421 -1.144753 6.434399 
1 1 1    1   15    1 o  105.009   2.7914   98.255   3.4417  111.762   4.3957 -13.50693 5.582756 
1 1 1    1   15    2 o  123.293   3.5686  121.896   3.5720  124.689   6.1790 -2.792130 7.137176 
1 1 1    1   15    3 o  187.979   4.3236  189.873   5.2388  186.085   6.8795 3.788223 8.647103 
1 1 1    1   15    4 o   66.007   2.0359   65.669   2.2237   66.344   3.4109 -0.6752930 4.071733 
1 1 1    1   15    5 o   27.994   2.0626   23.318   2.4788   32.669   3.2973 -9.350491 4.125170 
1 1 1    1   15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15    8 o   53.277   1.3102   54.594   2.0004   51.959   1.6926 2.635674 2.620383 
1 1 1    1   15    9 o   75.406   1.8826   74.235   2.2505   76.577   3.0187 -2.341888 3.765276 
1 1 1    1   15   10 o   10.751   2.8099   9.9808   3.7959   11.522   4.1440 -1.541228 5.619730 
1 1 1    1   15   11 o   85.213   2.0482   84.427   2.8843   85.998   2.9088 -1.571510 4.096372 
1 1 1    1   15   12 o   39.568   1.9376   40.175   1.9746   38.960   3.3344 1.214825 3.875216 
1 1 1    1   15   13 o   34.726   1.7433   36.124   2.1733   33.327   2.7263 2.796726 3.486534 
1 1 1    1   15   14 o   47.941   2.0725   49.783   2.9810   46.100   2.8801 3.682697 4.145039 
1 1 1    1   15   15 o   70.434   1.8938   68.034   2.3664   72.835   2.9575 -4.801079 3.787677 
1 1 1    1   15   16 o  157.556   4.5958  164.483   5.0491  150.629   7.6806 13.85406 9.191524 
1 1 1    1   15   17 o  112.597   3.3124  116.575   3.4136  108.619   5.6776 7.955307 6.624806 
1 1 1    1   15   18 o   56.271   4.6943   23.885   7.6063   88.657   5.5037 -64.77234 9.388580 
1 1 1    1   15   19 o   37.733   2.4889   38.562   3.5716   36.905   3.4673 1.656906 4.977798 
1 1 1    1   15   20 o  106.855   3.5732  107.640   4.6595  106.071   5.4184 1.569038 7.146316 
1 1 1    1   15   21 o   93.459   4.1639   93.459   4.1639  ?   ?       ?      ? 
1 1 1    1   15   22 o   23.964   3.8139   17.083   5.9632   30.845   4.7564 -13.76229 7.627777 
1 1 1    1   15   23 o   57.937   4.6902   23.088   7.9637   92.786   4.9570 -69.69783 9.380428 
1 1 1    1   15   24 o   30.841   3.6115   15.853   6.1439   45.829   3.7980 -29.97607 7.223077 
1 1 1    1   15   25 o   69.160   5.2790   28.462   9.1238  109.858   5.3130 -81.39534 10.55798 
1 1 1    1   15   26 o   36.032   3.8236   24.944   6.3898   47.120   4.2011 -22.17646 7.647195 
1 1 1    1   15   27 o   60.371   3.0205   62.947   4.0411   57.794   4.4904 5.152157 6.041062 
1 1 1    1   15   28 o   61.106   2.8358   60.186   3.9193   62.026   4.0996 -1.840508 5.671630 
1 1 1    1   15   29 o   18.913   3.7633   11.318   5.2333   26.508   5.4094 -15.19005 7.526530 
1 1 1    1   15   30 o   19.884   4.1976   15.236   6.3297   24.531   5.5149 -9.295547 8.395146 
1 1 1    1   15   31 o   36.516   3.2699   36.203   4.9836   36.830   4.2346 -0.6269798 6.539730 
1 1 1    1   15   32 o   16.118   4.3767   13.688   6.1519   18.548   6.2271 -4.860178 8.753408 
1 1 1    1   15   33 o   19.421   4.4633   16.475   6.5794   22.368   6.0328 -5.893177 8.926550 
1 1 1    1   16    0 o  140.871   4.0925  136.898   5.7256  144.843   5.8490 -7.945084 8.184983 
1 1 1    1   16    1 o  218.598   5.2910  222.663   6.5055  214.533   8.3461 8.130630 10.58204 
1 1 1    1   16    2 o  136.685   3.6547  136.801   3.8818  136.570   6.1935 0.2301788 7.309415 
1 1 1    1   16    3 o  115.260   2.7631  113.975   3.4760  116.545   4.2960 -2.570305 5.526167 
1 1 1    1   16    4 o   71.398   2.0052   65.294   2.3419   77.503   3.2556 -12.20906 4.010425 
1 1 1    1   16    5 o  180.107   4.7190  187.137   5.3474  173.077   7.7771 14.05975 9.438075 
1 1 1    1   16    6 o  217.835   6.1579  217.653   6.4026  218.018   10.521 -0.3642731 12.31573 
1 1 1    1   16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   16    8 o  217.856   5.1412  224.244   5.9201  211.467   8.4070 12.77725 10.28230 
1 1 1    1   16    9 o   80.936   2.1708   80.735   2.4488   81.137   3.5850 -0.4022217 4.341524 
1 1 1    1   16   10 o   44.657   1.6394   40.321   2.2257   48.992   2.4075 -8.671570 3.278747 
1 1 1    1   16   11 o   34.720   1.7433   31.478   2.3077   37.962   2.6136 -6.483334 3.486596 
1 1 1    1   16   12 o   90.949   2.4285   94.856   2.7513   87.041   4.0025 7.814789 4.856921 
1 1 1    1   16   13 o   82.508   2.9355   88.591   2.6885   76.425   5.2192 12.16566 5.870940 
1 1 1    1   16   14 o   56.263   2.0282   61.952   2.0353   50.575   3.5088 11.37697 4.056335 
1 1 1    1   16   15 o   56.074   1.9676   53.106   2.2375   59.043   3.2373 -5.937450 3.935249 
1 1 1    1   16   16 o   38.485   1.9689   39.299   2.3047   37.671   3.1929 1.628696 3.937803 
1 1 1    1   16   17 o   38.466   2.1594   41.972   2.2903   34.960   3.6615 7.012447 4.318836 
1 1 1    1   16   18 o   32.282   2.4127   25.774   3.3051   38.789   3.5157 -13.01437 4.825313 
1 1 1    1   16   19 f   79.464   2.4329   87.266   2.4735   71.663   4.1903 15.60287 4.865846 
1 1 1    1   16   20 o   39.342   2.7707   40.956   3.6807   37.728   4.1424 3.228012 5.541395 
1 1 1    1   16   21 o   43.989   2.7029   41.073   3.9590   46.904   3.6808 -5.830864 5.405776 
1 1 1    1   16   22 o   66.449   2.8919   58.162   4.0021   74.735   4.1755 -16.57204 5.783703 
1 1 1    1   16   23 o   65.550   3.9546   41.847   6.1269   89.253   5.0016 -47.40551 7.909125 
1 1 1    1   16   24 o   24.494   3.9446   19.294   6.5606   29.694   4.3814 -10.39988 7.889153 
1 1 1    1   16   25 o   24.490   3.8263   16.815   6.0952   32.165   4.6273 -15.34945 7.652616 
1 1 1    1   16   26 f   32.100   3.2363   31.597   5.0377   32.604   4.0640 -1.006996 6.472610 
1 1 1    1   16   27 f   16.818   4.2245   14.943   6.0587   18.693   5.8886 -3.750050 8.448924 
1 1 1    1   16   28 o   71.489   2.8716   72.635   4.2387   70.342   3.8751 2.292763 5.743112 
1 1 1    1   16   29 o   26.500   3.6864   15.373   6.1398   37.627   4.0817 -22.25345 7.372780 
1 1 1    1   16   30 o   15.395   4.1229   12.193   5.5471   18.596   6.1010 -6.402721 8.245732 
1 1 1    1   16   31 o   22.468   4.3681   24.318   6.5839   20.618   5.7422 3.700314 8.736131 
1 1 1    1   16   32 o   17.274   4.3948   17.232   6.4239   17.316   5.9991 -0.8399773E-01 8.789559 
1 1 1    1   16   33 o   11.625   3.8398   12.528   5.8777   10.722   4.9426 1.806468 7.679602 
1 1 1    1   17    0 o   34.880   1.8976   35.916   2.8023   33.845   2.5593 2.070274 3.795145 
1 1 1    1   17    1 o   63.875   1.9931   64.776   2.1535   62.973   3.3546 1.802723 3.986301 
1 1 1    1   17    2 o  168.976   4.6262  166.903   5.2727  171.048   7.6030 -4.145523 9.252367 
1 1 1    1   17    3 o  149.815   3.3779  149.091   4.0836  150.539   5.3820 -1.448044 6.755866 
1 1 1    1   17    4 o  126.459   3.3035  126.617   3.6108  126.301   5.5330 0.3156891 6.607011 
1 1 1    1   17    5 o  103.013   2.7621  103.056   3.2628  102.970   4.4576 0.8545685E-01 5.524136 
1 1 1    1   17    6 o   80.694   2.3539   80.369   2.6139   81.019   3.9154 -0.6508484 4.707710 
1 1 1    1   17    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17    8 o   70.125   3.4734  ?   ?    70.125   3.4734      ?      ? 
1 1 1    1   17    9 o   36.346   2.0789   36.346   2.0789  ?   ?       ?      ? 
1 1 1    1   17   10 o   91.354   2.4044   82.660   2.8901  100.048   3.8435 -17.38786 4.808868 
1 1 1    1   17   11 o   62.022   1.8110   62.643   2.1540   61.401   2.9119 1.242222 3.622006 
1 1 1    1   17   12 o   95.188   2.9717   84.640   3.4772  105.737   4.8200 -21.09723 5.943337 
1 1 1    1   17   13 o   62.081   1.9454   61.234   2.2317   62.928   3.1870 -1.693691 3.890709 
1 1 1    1   17   14 o   56.353   1.8110   53.318   2.3377   59.388   2.7665 -6.069466 3.621944 
1 1 1    1   17   15 f   96.172   2.7463   96.389   2.9197   95.955   4.6523 0.4339981 5.492604 
1 1 1    1   17   16 o   95.429   3.1156  107.897   2.8110   82.961   5.5610 24.93559 6.231119 
1 1 1    1   17   17 o  231.066   6.3040  227.186   8.8973  234.946   8.9332 -7.760590 12.60810 
1 1 1    1   17   18 o  125.053   4.1870  142.952   4.0372  107.155   7.3365 35.79607 8.373909 
1 1 1    1   17   19 f   72.607   2.4680   71.497   2.7189   73.717   4.1195 -2.219833 4.935905 
1 1 1    1   17   20 f  146.117   4.4452  147.039   4.7907  145.194   7.4893 1.845718 8.890442 
1 1 1    1   17   21 o   87.802   2.9826   87.802   2.9826  ?   ?       ?      ? 
1 1 1    1   17   22 o   37.458   3.2553   24.206   5.9468   50.710   2.6501 -26.50396 6.510612 
1 1 1    1   17   23 o   33.789   3.3256   16.388   6.0946   51.190   2.6634 -34.80239 6.651175 
1 1 1    1   17   24 o   21.514   3.9669   15.618   6.0036   27.409   5.1867 -11.79110 7.933843 
1 1 1    1   17   25 o   18.488   3.8224   12.367   5.5019   24.608   5.3077 -12.24111 7.644777 
1 1 1    1   17   26 o   27.423   3.8246   25.450   5.9115   29.395   4.8543 -3.944590 7.649176 
1 1 1    1   17   27 o   20.503   4.3199   19.747   6.4449   21.259   5.7540 -1.511414 8.639765 
1 1 1    1   17   28 o   25.862   3.9071   22.670   6.3062   29.054   4.6144 -6.384033 7.814186 
1 1 1    1   17   29 o   20.395   3.9245   14.301   5.9978   26.489   5.0630 -12.18767 7.849035 
1 1 1    1   17   30 f   12.434   3.8782   14.161   6.0269   10.707   4.8826 3.453554 7.756476 
1 1 1    1   17   31 o   14.585   4.2007   13.973   6.0591   15.197   5.8197 -1.223721 8.401317 
1 1 1    1   17   32 o   47.085   4.4890   48.324   7.4290   45.846   5.0415 2.477947 8.978098 
1 1 1    1   17   33 o   19.975   4.7078   15.948   6.5487   24.003   6.7653 -8.054606 9.415680 
1 1 1    1   18    0 o  100.158   3.3049  100.614   4.6818   99.703   4.6659 0.9107513 6.609792 
1 1 1    1   18    1 o   62.688   1.9717   63.135   2.0836   62.241   3.3479 0.8939934 3.943359 
1 1 1    1   18    2 o  107.651   2.8651  107.757   3.3250  107.546   4.6669 0.2107315 5.730174 
1 1 1    1   18    3 f  109.623   3.0625  109.489   3.0823  109.758   5.2930 -0.2689743 6.125057 
1 1 1    1   18    4 o  109.263   2.8388  107.538   3.2203  110.988   4.6760 -3.448990 5.677583 
1 1 1    1   18    5 f  100.474   2.8700   98.905   3.3245  102.042   4.6791 -3.136620 5.739933 
1 1 1    1   18    6 o   74.752   2.0317   75.519   2.2695   73.984   3.3705 1.534866 4.063340 
1 1 1    1   18    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   18    9 o   39.181   1.7716   38.911   2.0499   39.450   2.8900 -0.5387573 3.543186 
1 1 1    1   18   10 o   21.889   2.9093   21.889   2.9093  ?   ?       ?      ? 
1 1 1    1   18   11 o   94.202   2.7580   95.402   2.8075   93.001   4.7481 2.401138 5.515972 
1 1 1    1   18   12 o   55.926   1.8040   54.698   2.1283   57.153   2.9135 -2.454987 3.608082 
1 1 1    1   18   13 o   75.093   2.2866   76.343   2.5571   73.843   3.7914 2.499741 4.573108 
1 1 1    1   18   14 o   57.814   2.1453   57.621   2.3072   58.008   3.6175 -0.3869705 4.290602 
1 1 1    1   18   15 o  103.340   2.5321   96.889   3.2327  109.791   3.8980 -12.90226 5.064106 
1 1 1    1   18   16 o  184.811   5.5701  184.811   5.5701  ?   ?       ?      ? 
1 1 1    1   18   17 o  128.491   4.5027  136.094   4.0145  120.888   8.0610 15.20570 9.005368 
1 1 1    1   18   18 o   38.326   2.1936   37.840   2.5321   38.811   3.5827 -0.9704094 4.387149 
1 1 1    1   18   19 o   65.188   2.5336   71.286   2.4253   59.090   4.4490 12.19541 5.067153 
1 1 1    1   18   20 o   77.150   2.5860   78.729   3.5893   75.571   3.7237 3.158020 5.171905 
1 1 1    1   18   21 o   27.639   2.7450   25.564   3.4444   29.714   4.2751 -4.150705 5.490011 
1 1 1    1   18   22 o   75.819   3.3622   74.689   5.1003   76.950   4.3821 -2.261292 6.724302 
1 1 1    1   18   23 o   19.896   3.7956   18.735   4.5448   21.056   6.0803 -2.321356 7.591140 
1 1 1    1   18   24 o   95.671   4.1283   95.710   5.3679   95.632   6.2737 0.7777405E-01 8.256697 
1 1 1    1   18   25 f   33.857   3.6127   13.529   5.7809   54.186   4.3342 -40.65755 7.225303 
1 1 1    1   18   26 o   41.277   3.7694   17.644   6.7957   64.911   3.2640 -47.26711 7.538871 
1 1 1    1   18   27 o   23.564   4.4135   24.749   6.4053   22.378   6.0737 2.371641 8.827067 
1 1 1    1   18   28 o   28.774   3.9689   26.876   6.5995   30.672   4.4109 -3.796377 7.937861 
1 1 1    1   18   29 o   39.053   3.0593   38.671   4.6417   39.435   3.9864 -0.7636757 6.118569 
1 1 1    1   18   30 o   33.008   3.3863   12.924   5.8853   53.092   3.3514 -40.16869 6.772686 
1 1 1    1   18   31 o   14.529   4.2873   16.439   6.6664   12.620   5.3930 3.819581 8.574669 
1 1 1    1   18   32 o   53.501   4.0416   54.722   6.2183   52.280   5.1644 2.441959 8.083266 
1 1 1    1   19    0 o  113.434   3.4466  113.971   4.5297  112.896   5.1960 1.075546 6.893253 
1 1 1    1   19    1 o   99.497   2.7781   97.353   3.0538  101.642   4.6418 -4.288795 5.556265 
1 1 1    1   19    2 o   49.757   1.9707   49.778   2.0944   49.736   3.3388 0.4165268E-01 3.941342 
1 1 1    1   19    3 f   57.222   1.8615   57.763   2.0581   56.681   3.1025 1.081371 3.723067 
1 1 1    1   19    4 o   84.573   2.3156   79.939   2.8974   89.207   3.6128 -9.268379 4.631118 
1 1 1    1   19    5 o   46.885   1.9365   45.311   2.1544   48.460   3.2185 -3.148758 3.873029 
1 1 1    1   19    6 o   31.312   1.8734   31.355   2.3458   31.269   2.9215 0.8616447E-01 3.746733 
1 1 1    1   19    7 o   90.626   2.3170   91.712   2.8735   89.539   3.6354 2.173317 4.633962 
1 1 1    1   19    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    9 o  167.489   4.4226  168.984   4.6555  165.994   7.5208 2.990295 8.845116 
1 1 1    1   19   10 o  125.678   3.7108  125.678   3.7108  ?   ?       ?      ? 
1 1 1    1   19   11 o   81.992   2.5676   81.992   2.5676  ?   ?       ?      ? 
1 1 1    1   19   12 o   73.591   2.5867   65.063   2.7663   82.120   4.3717 -17.05727 5.173415 
1 1 1    1   19   13 o  108.353   3.0409  107.492   3.3735  109.215   5.0604 -1.722839 6.081841 
1 1 1    1   19   14 o  120.869   3.5132  127.720   3.3449  114.018   6.1792 13.70275 7.026388 
1 1 1    1   19   15 o  145.785   3.8540  145.695   4.5070  145.875   6.2530 -0.1806335 7.708015 
1 1 1    1   19   16 o   53.940   2.0693   48.999   2.5531   58.881   3.2572 -9.881771 4.138544 
1 1 1    1   19   17 o   15.708   3.7046   15.848   4.7688   15.568   5.6704 0.2798567 7.409151 
1 1 1    1   19   18 o  101.994   3.1288  100.893   3.3095  103.095   5.3109 -2.201233 6.257662 
1 1 1    1   19   19 o   52.542   2.2323   51.964   2.3667   53.121   3.7856 -1.156864 4.464573 
1 1 1    1   19   20 o   50.350   1.7917   48.755   2.2813   51.945   2.7634 -3.190113 3.583403 
1 1 1    1   19   21 o   68.482   2.3725   68.567   2.5419   68.397   4.0067 0.1699600 4.744979 
1 1 1    1   19   22 o   26.400   3.0888   28.957   3.1319   23.844   5.3248 5.112780 6.177518 
1 1 1    1   19   23 o   18.944   3.6910   20.154   4.5662   17.734   5.8004 2.420324 7.382062 
1 1 1    1   19   24 o   58.214   2.4388   59.378   2.7460   57.050   4.0313 2.328346 4.877679 
1 1 1    1   19   25 o   38.040   2.6843   38.667   3.5696   37.412   4.0100 1.255707 5.368654 
1 1 1    1   19   26 o   30.400   3.7007   34.472   5.0564   26.327   5.4049 8.145540 7.401382 
1 1 1    1   19   27 o   29.552   3.3529   12.854   5.6893   46.250   3.5498 -33.39569 6.705895 
1 1 1    1   19   28 f   18.779   4.3168   14.115   6.1681   23.444   6.0411 -9.328534 8.633677 
1 1 1    1   19   29 o   21.710   4.5433   22.802   6.9744   20.618   5.8243 2.183611 9.086528 
1 1 1    1   19   30 o   14.997   4.2091   12.328   5.7159   17.666   6.1801 -5.337883 8.418115 
1 1 1    1   19   31 o   18.368   4.5054   17.255   6.7734   19.481   5.9427 -2.225777 9.010767 
1 1 1    1   19   32 o   26.398   4.4660   15.677   6.6115   37.118   6.0055 -21.44076 8.931914 
1 1 1    1   20    0 o   39.323   2.0177   38.898   2.3715   39.749   3.2650 -0.8511467 4.035435 
1 1 1    1   20    1 o   79.843   2.0681   80.712   2.5327   78.974   3.2700 1.737457 4.136118 
1 1 1    1   20    2 o   93.362   2.6312   94.431   2.8876   92.292   4.3993 2.139313 5.262308 
1 1 1    1   20    3 o   15.597   3.5372   10.921   4.3435   20.272   5.5840 -9.351287 7.074409 
1 1 1    1   20    4 o   53.737   1.9948   53.760   2.2597   53.713   3.2880 0.4626846E-01 3.989588 
1 1 1    1   20    5 o   94.936   2.6618   95.213   2.9056   94.660   4.4607 0.5532227 5.323617 
1 1 1    1   20    6 o   73.612   2.2939   75.068   2.6421   72.155   3.7506 2.912704 4.587759 
1 1 1    1   20    7 o   51.926   1.8033   51.088   2.3129   52.764   2.7674 -1.675999 3.606668 
1 1 1    1   20    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   20    9 o   93.722   4.3934  ?   ?    93.722   4.3934      ?      ? 
1 1 1    1   20   10 o  178.530   5.3955  178.530   5.3955  ?   ?       ?      ? 
1 1 1    1   20   11 o  102.073   3.0565  102.073   3.0565  ?   ?       ?      ? 
1 1 1    1   20   12 o  127.100   4.0876  127.100   4.0876  ?   ?       ?      ? 
1 1 1    1   20   13 o   38.001   2.1882   41.892   2.2531   34.111   3.7519 7.780571 4.376439 
1 1 1    1   20   14 o   27.629   2.8798   33.616   2.5996   21.642   5.1396 11.97445 5.759627 
1 1 1    1   20   15 o   81.711   2.2784   81.326   2.6170   82.097   3.7304 -0.7708817 4.556822 
1 1 1    1   20   16 o   46.154   1.9783   45.564   2.3276   46.743   3.1995 -1.178719 3.956617 
1 1 1    1   20   17 o   67.061   2.4291   62.087   2.6502   72.034   4.0716 -9.947067 4.858119 
1 1 1    1   20   18 o   29.487   2.5307   24.917   3.4252   34.056   3.7265 -9.138485 5.061498 
1 1 1    1   20   19 o   64.570   2.8626   66.272   3.4207   62.867   4.5909 3.404919 5.725209 
1 1 1    1   20   20 o   16.573   3.7433   15.184   4.7780   17.961   5.7637 -2.777835 7.486617 
1 1 1    1   20   21 o   79.006   2.1414   76.450   3.1490   81.562   2.9028 -5.112015 4.282814 
1 1 1    1   20   22 o   64.303   3.0437   65.958   4.6971   62.648   3.8721 3.310074 6.087359 
1 1 1    1   20   23 o   67.728   3.1573   70.576   5.0165   64.881   3.8354 5.695465 6.314679 
1 1 1    1   20   24 o   27.913   3.4857   16.563   5.8582   39.264   3.7792 -22.70127 6.971428 
1 1 1    1   20   25 o   23.798   3.9076   24.150   5.2098   23.446   5.8255 0.7045383 7.815239 
1 1 1    1   20   26 o   74.764   2.6594   76.380   3.5845   73.148   3.9295 3.232674 5.318803 
1 1 1    1   20   27 o   38.440   2.6238   38.119   3.6151   38.761   3.8038 -0.6424179 5.247625 
1 1 1    1   20   28 o   23.213   3.4902   24.011   4.3444   22.414   5.4638 1.597389 6.980444 
1 1 1    1   20   29 o   26.482   3.8511   19.788   6.0965   33.176   4.7069 -13.38787 7.702109 
1 1 1    1   20   30 o   14.298   3.8925   12.721   5.2266   15.876   5.7695 -3.155783 7.784936 
1 1 1    1   20   31 o   21.594   4.7305   22.614   7.2713   20.575   6.0529 2.038666 9.460981 
1 1 1    1   21    0 f   59.866   2.0048   59.582   2.4601   60.150   3.1661 -0.5682030 4.009553 
1 1 1    1   21    1 o   44.141   2.0576   46.881   2.1434   41.402   3.5128 5.478954 4.115130 
1 1 1    1   21    2 o   35.386   2.2073   35.828   2.3804   34.944   3.7180 0.8837280 4.414696 
1 1 1    1   21    3 o   37.548   1.9271   36.670   2.3809   38.426   3.0309 -1.756050 3.854222 
1 1 1    1   21    4 o   21.605   3.0642   22.451   3.3920   20.758   5.1040 1.692488 6.128310 
1 1 1    1   21    5 o   77.426   2.2240   78.511   2.6385   76.341   3.5810 2.169983 4.448078 
1 1 1    1   21    6 o   13.418   3.4925   9.0123   3.9982   17.824   5.7275 -8.811375 6.984975 
1 1 1    1   21    7 o  101.019   2.8948  100.054   3.3695  101.982   4.7082 -1.928009 5.789697 
1 1 1    1   21    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   21    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   21   10 o   45.098   2.2231   45.098   2.2231  ?   ?       ?      ? 
1 1 1    1   21   11 o   24.236   3.2799   24.236   3.2799  ?   ?       ?      ? 
1 1 1    1   21   12 o   56.072   2.4421   56.072   2.4421  ?   ?       ?      ? 
1 1 1    1   21   13 o   78.566   2.6367   78.566   2.6367  ?   ?       ?      ? 
1 1 1    1   21   14 o   69.471   2.4327   70.882   2.3493   68.060   4.2608 2.822525 4.865500 
1 1 1    1   21   15 o   24.619   2.9406   24.337   3.5549   24.902   4.6852 -0.5642643 5.881202 
1 1 1    1   21   16 o   27.300   2.5999   25.986   3.1854   28.615   4.1099 -2.629854 5.199812 
1 1 1    1   21   17 f   73.221   2.4921   71.029   2.6443   75.413   4.2248 -4.383736 4.984130 
1 1 1    1   21   18 f   10.360   3.2310   10.253   4.4149   10.467   4.7189 -0.2132721 6.462097 
1 1 1    1   21   19 o   34.428   2.4013   33.325   2.8574   35.531   3.8600 -2.205750 4.802502 
1 1 1    1   21   20 o   31.096   2.8526   31.457   3.7353   30.734   4.3125 0.7238541 5.705234 
1 1 1    1   21   21 f   46.429   2.4511   45.138   3.0303   47.720   3.8533 -2.581646 4.902100 
1 1 1    1   21   22 o   20.815   4.6631   15.990   5.3676   25.639   7.6268 -9.648807 9.326283 
1 1 1    1   21   23 o   13.129   3.7629   13.877   5.3737   12.380   5.2690 1.497003 7.525878 
1 1 1    1   21   24 o   31.265   3.2591   33.677   3.9088   28.853   5.2162 4.824200 6.518219 
1 1 1    1   21   25 f   42.824   3.3548   41.565   3.4554   44.084   5.7515 -2.518974 6.709672 
1 1 1    1   21   26 o   41.281   3.1212   39.771   4.8360   42.790   3.9471 -3.018780 6.242331 
1 1 1    1   21   27 o   25.160   3.4644   25.083   4.0007   25.237   5.6571 -0.1534424 6.928826 
1 1 1    1   21   28 o   9.0753   3.0130   8.4220   3.9512   9.7286   4.5497 -1.306591 6.025918 
1 1 1    1   21   29 o   10.431   3.4030   10.742   4.9325   10.120   4.6895 0.6221848 6.805977 
1 1 1    1   21   30 o   13.814   4.1548   14.435   6.2798   13.194   5.4418 1.241132 8.309561 
1 1 1    1   22    0 o   83.123   2.4549   83.295   2.7310   82.950   4.0801 0.3449707 4.909734 
1 1 1    1   22    1 o   43.761   2.0242   45.043   2.2226   42.480   3.3836 2.563004 4.048322 
1 1 1    1   22    2 o   44.695   1.9598   45.729   2.2878   43.662   3.1827 2.066257 3.919626 
1 1 1    1   22    3 o   13.789   3.4009   15.584   4.4161   11.995   5.1733 3.588432 6.801826 
1 1 1    1   22    4 o   22.251   3.2672   26.909   3.0082   17.592   5.8007 9.316757 6.534356 
1 1 1    1   22    5 o   32.971   2.0980   31.324   2.6471   34.618   3.2555 -3.293831 4.195922 
1 1 1    1   22    6 o   42.694   1.8825   41.580   2.3342   43.809   2.9541 -2.228653 3.764962 
1 1 1    1   22    7 o   25.258   2.8726   24.357   3.2700   26.160   4.7239 -1.802082 5.745279 
1 1 1    1   22    8 o   55.514   1.9966   55.887   2.3433   55.141   3.2332 0.7452278 3.993103 
1 1 1    1   22    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22   10 o   57.578   2.4112   57.578   2.4112  ?   ?       ?      ? 
1 1 1    1   22   11 o   52.737   2.3122   52.737   2.3122  ?   ?       ?      ? 
1 1 1    1   22   12 o   25.374   3.2798   25.374   3.2798  ?   ?       ?      ? 
1 1 1    1   22   13 o   25.242   3.2691   25.242   3.2691  ?   ?       ?      ? 
1 1 1    1   22   14 o   57.145   2.7679   57.145   2.7679  ?   ?       ?      ? 
1 1 1    1   22   15 o   43.775   2.5439   43.775   2.5439  ?   ?       ?      ? 
1 1 1    1   22   16 o   11.493   3.3996   9.7165   4.2592   13.269   5.2998 -3.552053 6.799211 
1 1 1    1   22   17 o   41.282   2.4404   37.566   3.5607   44.997   3.3383 -7.430931 4.880863 
1 1 1    1   22   18 o   14.684   3.8951   15.980   5.5392   13.387   5.4776 2.592886 7.790180 
1 1 1    1   22   19 o   39.433   2.2039   37.560   2.6676   41.305   3.5088 -3.744522 4.407704 
1 1 1    1   22   20 o   20.017   3.8223   19.189   5.3397   20.846   5.4705 -1.656992 7.644532 
1 1 1    1   22   21 o   39.147   2.5079   39.715   3.2566   38.579   3.8147 1.136654 5.015717 
1 1 1    1   22   22 o   39.259   3.3574   38.085   3.5444   40.433   5.7030 -2.348087 6.714718 
1 1 1    1   22   23 o   53.286   2.5262   58.362   3.0352   48.210   4.0390 10.15276 5.052307 
1 1 1    1   22   24 o   18.415   3.9050   23.840   5.5838   12.991   5.4605 10.84854 7.809996 
1 1 1    1   22   25 o   71.116   3.2192   73.815   5.2842   68.416   3.6785 5.398926 6.438467 
1 1 1    1   22   26 o   16.626   4.2060   18.540   5.9769   14.713   5.9193 3.826818 8.411965 
1 1 1    1   22   27 o   11.114   3.4228   12.331   5.0328   9.8970   4.6403 2.433940 6.845563 
1 1 1    1   22   28 o   18.621   3.7372   21.389   4.7579   15.853   5.7646 5.535621 7.474488 
1 1 1    1   22   29 o   21.421   4.1313   22.142   5.5162   20.701   6.1515 1.440983 8.262556 
1 1 1    1   23    0 f   48.560   2.1184   49.541   2.8327   47.579   3.1507 1.962315 4.236833 
1 1 1    1   23    1 o   25.183   2.6852   23.347   3.2603   27.018   4.2675 -3.670059 5.370350 
1 1 1    1   23    2 o   11.798   3.2445   13.575   4.6752   10.021   4.5000 3.553185 6.489013 
1 1 1    1   23    3 o   27.686   2.7435   29.754   2.7680   25.619   4.7377 4.135429 5.487065 
1 1 1    1   23    4 o   68.053   1.9449   67.805   2.2434   68.301   3.1776 -0.4958038 3.889742 
1 1 1    1   23    5 o   57.589   2.0444   57.594   2.3425   57.584   3.3512 0.1010132E-01 4.088805 
1 1 1    1   23    6 o   38.427   2.0760   40.376   2.3048   36.479   3.4535 3.897083 4.151947 
1 1 1    1   23    7 o   52.780   1.9781   51.086   2.3531   54.474   3.1804 -3.388611 3.956264 
1 1 1    1   23    8 o   98.577   2.6942   97.094   3.2278  100.060   4.3146 -2.965706 5.388341 
1 1 1    1   23    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   11 o   42.706   2.4582   42.706   2.4582  ?   ?       ?      ? 
1 1 1    1   23   12 o   23.932   3.4635   23.932   3.4635  ?   ?       ?      ? 
1 1 1    1   23   13 o   19.900   4.8018   19.900   4.8018  ?   ?       ?      ? 
1 1 1    1   23   14 o   70.197   2.3903   70.197   2.3903  ?   ?       ?      ? 
1 1 1    1   23   15 f   35.610   3.0983   35.610   3.0983  ?   ?       ?      ? 
1 1 1    1   23   16 o   48.375   2.4995   48.375   2.4995  ?   ?       ?      ? 
1 1 1    1   23   17 o   32.895   3.5078   34.133   3.3812   31.657   6.1469 2.476173 7.015517 
1 1 1    1   23   18 o   28.928   3.0661   25.225   4.6268   32.630   4.0246 -7.404436 6.132294 
1 1 1    1   23   19 o   36.332   2.3257   32.132   3.0731   40.532   3.4916 -8.399872 4.651352 
1 1 1    1   23   20 o   53.732   2.3367   52.003   3.1946   55.461   3.4111 -3.458504 4.673479 
1 1 1    1   23   21 o   15.157   4.4032   14.494   5.6581   15.821   6.7482 -1.327244 8.806367 
1 1 1    1   23   22 o   35.270   2.7873   39.141   3.3705   31.399   4.4403 7.742395 5.574574 
1 1 1    1   23   23 o   24.899   3.5957   31.509   4.0269   18.290   5.9582 13.21858 7.191393 
1 1 1    1   23   24 o   16.036   4.1204   15.006   5.6531   17.066   5.9960 -2.059936 8.240713 
1 1 1    1   23   25 o   37.494   3.5993   29.457   4.5615   45.532   5.5688 -16.07472 7.198568 
1 1 1    1   23   26 o   21.361   4.0587   21.540   5.7454   21.182   5.7343 0.3573227 8.117415 
1 1 1    1   23   27 o   16.747   4.1746   16.906   5.7764   16.588   6.0285 0.3184929 8.349285 
1 1 1    1   23   28 o   17.095   3.9884   16.208   5.1554   17.982   6.0871 -1.774111 7.976871 
1 1 1    1   24    0 o   63.462   2.8526   63.623   2.9995   63.301   4.8531 0.3222427 5.705222 
1 1 1    1   24    1 o   72.627   2.2309   74.835   2.8802   70.419   3.4076 4.416412 4.461727 
1 1 1    1   24    2 o   20.286   4.3569   19.257   4.9503   21.314   7.1711 -2.057102 8.713823 
1 1 1    1   24    3 o   13.659   4.0579   12.390   4.9246   14.927   6.4509 -2.537298 8.115818 
1 1 1    1   24    4 o   19.978   4.3881   17.789   5.0646   22.167   7.1674 -4.378538 8.776192 
1 1 1    1   24    5 o   26.076   4.3015   29.479   4.8280   22.674   7.1205 6.804855 8.603008 
1 1 1    1   24    6 o   70.576   2.0789   72.404   2.4679   68.748   3.3462 3.656357 4.157820 
1 1 1    1   24    7 o   52.952   1.8886   53.458   2.3679   52.445   2.9428 1.013042 3.777172 
1 1 1    1   24    8 o   18.259   4.3632   17.839   5.0084   18.680   7.1460 -0.8403625 8.726336 
1 1 1    1   24    9 o   17.276   7.1388   17.276   7.1388  ?   ?       ?      ? 
1 1 1    1   24   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   24   11 o   25.627   3.9461   25.627   3.9461  ?   ?       ?      ? 
1 1 1    1   24   12 o   72.324   2.9308   72.324   2.9308  ?   ?       ?      ? 
1 1 1    1   24   13 o   72.770   2.5928   72.770   2.5928  ?   ?       ?      ? 
1 1 1    1   24   14 o   22.809   4.6323   22.809   4.6323  ?   ?       ?      ? 
1 1 1    1   24   15 o   18.436   4.6952   18.436   4.6952  ?   ?       ?      ? 
1 1 1    1   24   16 o   21.194   5.0794   21.194   5.0794  ?   ?       ?      ? 
1 1 1    1   24   17 o   23.836   4.6437   23.836   4.6437  ?   ?       ?      ? 
1 1 1    1   24   18 o   10.956   3.3292   11.834   4.7745   10.078   4.6411 1.756297 6.658497 
1 1 1    1   24   19 o   74.304   3.1353   73.629   5.4438   74.980   3.1122 -1.351723 6.270628 
1 1 1    1   24   20 o   57.368   3.1542   49.740   3.6810   64.995   5.1230 -15.25579 6.308342 
1 1 1    1   24   21 o   12.613   3.7680   13.812   5.5422   11.414   5.1065 2.398305 7.536091 
1 1 1    1   24   22 o   13.678   3.9428   14.446   5.6423   12.910   5.5088 1.536231 7.885582 
1 1 1    1   24   23 o   13.182   3.8831   13.665   5.5133   12.698   5.4697 0.9673347 7.766233 
1 1 1    1   24   24 o   19.010   4.0634   15.218   5.8205   22.803   5.6715 -7.585567 8.126749 
1 1 1    1   24   25 o   15.906   4.1206   15.747   5.8548   16.065   5.7998 -0.3178825 8.241119 
1 1 1    1   24   26 o   28.091   4.7300   30.054   4.6772   26.129   8.2229 3.925049 9.460093 
1 1 1    1   24   27 o   13.718   3.7480   10.673   4.8999   16.762   5.6729 -6.089137 7.496029 
1 1 1    1   25    0 o   42.796   2.8863   43.319   2.7130   42.273   5.0953 1.046711 5.772595 
1 1 1    1   25    1 o   38.218   3.1544   40.163   2.7540   36.273   5.6759 3.889893 6.308733 
1 1 1    1   25    2 o   32.270   2.4970   33.795   3.2777   30.744   3.7678 3.051685 4.993980 
1 1 1    1   25    3 o   31.127   3.7448   33.231   3.3470   29.024   6.7001 4.206852 7.489587 
1 1 1    1   25    4 o   18.388   4.3010   18.383   5.0500   18.393   6.9636 -0.9405136E-02 8.602035 
1 1 1    1   25    5 o   20.833   4.2523   16.963   4.8461   24.702   6.9888 -7.738934 8.504561 
1 1 1    1   25    6 o   34.958   3.5410   35.210   2.9292   34.705   6.4479 0.5049744 7.082039 
1 1 1    1   25    7 o   12.586   3.5925   13.499   5.1744   11.673   4.9850 1.825798 7.184999 
1 1 1    1   25    8 o   44.854   3.0803   45.006   3.0806   44.702   5.3350 0.3036957 6.160533 
1 1 1    1   25    9 o   41.988   2.9017   39.843   2.7089   44.133   5.1325 -4.289803 5.803468 
1 1 1    1   25   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   25   11 o   83.320   3.2276   83.320   3.2276  ?   ?       ?      ? 
1 1 1    1   25   12 o   42.412   3.9428   42.412   3.9428  ?   ?       ?      ? 
1 1 1    1   25   13 o   19.985   5.2174   19.985   5.2174  ?   ?       ?      ? 
1 1 1    1   25   14 o   30.389   3.7525   30.389   3.7525  ?   ?       ?      ? 
1 1 1    1   25   15 o   23.721   4.9369   23.721   4.9369  ?   ?       ?      ? 
1 1 1    1   25   16 o   33.912   4.6351   33.912   4.6351  ?   ?       ?      ? 
1 1 1    1   25   17 o   45.546   2.7075   45.546   2.7075  ?   ?       ?      ? 
1 1 1    1   25   18 o   27.360   4.2559   27.360   4.2559  ?   ?       ?      ? 
1 1 1    1   25   19 o   20.223   5.4915   20.223   5.4915  ?   ?       ?      ? 
1 1 1    1   25   20 o   14.283   3.9779   14.832   5.7496   13.735   5.4987 1.096939 7.955709 
1 1 1    1   25   21 o   42.201   2.7556   38.942   3.8276   45.460   3.9653 -6.518654 5.511219 
1 1 1    1   25   22 o   15.335   3.7082   17.557   4.9705   13.113   5.5044 4.443910 7.416479 
1 1 1    1   25   23 o   19.244   4.0309   20.138   5.2647   18.350   6.1053 1.787815 8.061709 
1 1 1    1   25   24 o   21.099   3.9026   19.254   5.1761   22.944   5.8420 -3.689247 7.805170 
1 1 1    1   25   25 o   43.683   2.8646   37.029   4.1484   50.336   3.9514 -13.30667 5.729105 
1 1 1    1   25   26 o   24.424   4.1421   25.784   5.7229   23.063   5.9896 2.720253 8.284117 
1 1 1    1   26    0 o   45.193   2.3987   47.884   3.0062   42.501   3.7387 5.383598 4.797396 
1 1 1    1   26    1 o   61.076   2.9107   62.498   2.5598   59.655   5.2283 2.842098 5.821317 
1 1 1    1   26    2 o   35.428   3.5521   37.598   3.3785   33.258   6.2493 4.339855 7.104104 
1 1 1    1   26    3 o   15.823   3.7566   17.637   5.2277   14.008   5.3961 3.628835 7.513168 
1 1 1    1   26    4 o   13.916   4.1852   11.346   4.8864   16.487   6.7962 -5.140388 8.370482 
1 1 1    1   26    5 o   27.927   2.7042   26.393   3.8026   29.461   3.8459 -3.067217 5.408416 
1 1 1    1   26    6 f   21.978   4.1170   26.248   4.1781   17.707   7.0952 8.540899 8.233958 
1 1 1    1   26    7 o   11.609   3.7709   10.738   4.7328   12.479   5.8718 -1.741531 7.541749 
1 1 1    1   26    8 o   14.210   4.2333   10.036   4.4144   18.384   7.2247 -8.348260 8.466574 
1 1 1    1   26    9 o   49.209   3.0472   47.576   3.0260   50.843   5.2901 -3.266529 6.094419 
1 1 1    1   26   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   26   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   26   12 o   18.964   5.4081   18.964   5.4081  ?   ?       ?      ? 
1 1 1    1   26   13 o   15.088   5.4491   15.088   5.4491  ?   ?       ?      ? 
1 1 1    1   26   14 o   13.337   5.3099   13.337   5.3099  ?   ?       ?      ? 
1 1 1    1   26   15 o   11.922   5.0470   11.922   5.0470  ?   ?       ?      ? 
1 1 1    1   26   16 o   30.293   3.3273   30.293   3.3273  ?   ?       ?      ? 
1 1 1    1   26   17 o   17.514   5.7060   17.514   5.7060  ?   ?       ?      ? 
1 1 1    1   26   18 o   13.992   5.4613   13.992   5.4613  ?   ?       ?      ? 
1 1 1    1   26   19 o   18.096   5.8640   18.096   5.8640  ?   ?       ?      ? 
1 1 1    1   26   20 f   37.904   2.9176   37.904   2.9176  ?   ?       ?      ? 
1 1 1    1   26   21 o   44.088   2.3976   45.007   3.0118   43.169   3.7312 1.838165 4.795130 
1 1 1    1   26   22 o   11.645   3.5782   10.175   4.5426   13.115   5.5300 -2.939575 7.156500 
1 1 1    1   26   23 o   25.268   3.6689   27.011   4.0888   23.524   6.0930 3.486952 7.337749 
1 1 1    1   26   24 o   18.093   3.9333   19.416   5.1926   16.770   5.9094 2.646570 7.866645 
1 1 1    1   26   25 o   21.325   4.2432   18.308   5.6215   24.341   6.3576 -6.033203 8.486460 
1 1 1    1   27    0 o   48.733   3.0649   49.234   3.0878   48.233   5.2954 1.001339 6.129865 
1 1 1    1   27    1 o   52.433   2.3042   53.559   2.9907   51.307   3.5061 2.252056 4.608338 
1 1 1    1   27    2 o   53.989   3.0020   54.270   2.7432   53.708   5.3406 0.5626450 6.003956 
1 1 1    1   27    3 o   16.602   4.2733   17.409   5.2467   15.795   6.7465 1.614143 8.546503 
1 1 1    1   27    4 f   12.383   3.6146   12.154   4.9565   12.613   5.2627 -0.4591494 7.229260 
1 1 1    1   27    5 o   57.563   2.9835   57.321   3.1714   57.805   5.0545 -0.4833336 5.967052 
1 1 1    1   27    6 o   37.572   2.4375   37.692   3.4035   37.452   3.4903 0.2401657 4.875067 
1 1 1    1   27    7 o   27.525   4.1477   26.709   4.1542   28.341   7.1801 -1.631813 8.295308 
1 1 1    1   27    8 o   37.843   2.2451   39.042   2.8640   36.643   3.4584 2.399296 4.490299 
1 1 1    1   27    9 f   45.029   3.2974   43.624   3.8527   46.434   5.3524 -2.809879 6.594758 
1 1 1    1   27   10 o   59.483   4.2349   59.483   4.2349  ?   ?       ?      ? 
1 1 1    1   27   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   27   12 o   17.345   5.2493   17.345   5.2493  ?   ?       ?      ? 
1 1 1    1   27   13 o   16.192   5.5350   16.192   5.5350  ?   ?       ?      ? 
1 1 1    1   27   14 o   9.2861   4.3530   9.2861   4.3530  ?   ?       ?      ? 
1 1 1    1   27   15 o   11.746   4.7794   11.746   4.7794  ?   ?       ?      ? 
1 1 1    1   27   16 o   13.155   5.2739   13.155   5.2739  ?   ?       ?      ? 
1 1 1    1   27   17 o   22.257   5.4391   22.257   5.4391  ?   ?       ?      ? 
1 1 1    1   27   18 o   28.993   3.5528   28.993   3.5528  ?   ?       ?      ? 
1 1 1    1   27   19 o   19.711   5.0895   19.711   5.0895  ?   ?       ?      ? 
1 1 1    1   27   20 o   35.833   4.1554   35.833   4.1554  ?   ?       ?      ? 
1 1 1    1   27   21 o   28.780   5.2231   28.780   5.2231  ?   ?       ?      ? 
1 1 1    1   27   22 o   12.985   5.4305   12.985   5.4305  ?   ?       ?      ? 
1 1 1    1   27   23 o   12.168   3.9076   12.111   5.1886   12.225   5.8443 -0.1134300 7.815207 
1 1 1    1   28    0 o   15.891   4.4849   14.292   5.4883   17.491   7.0948 -3.199196 8.969764 
1 1 1    1   28    1 o   19.239   4.6533   18.820   5.7510   19.659   7.3172 -0.8383617 9.306699 
1 1 1    1   28    2 f   18.862   4.3363   20.045   4.9878   17.679   7.0947 2.365747 8.672551 
1 1 1    1   28    3 o   14.503   3.8347   14.678   5.4583   14.327   5.3875 0.3512573 7.669340 
1 1 1    1   28    4 o   11.566   3.8577   12.009   5.5119   11.122   5.3989 0.8867159 7.715475 
1 1 1    1   28    5 o   24.446   3.3194   26.702   3.6983   22.190   5.5132 4.511581 6.638714 
1 1 1    1   28    6 o   28.846   4.3203   28.307   4.5786   29.385   7.3277 -1.078176 8.640522 
1 1 1    1   28    7 o   13.463   4.1071   12.228   4.9710   14.698   6.5393 -2.469597 8.214194 
1 1 1    1   28    8 o   18.622   4.0034   17.660   5.5185   19.584   5.8014 -1.923975 8.006824 
1 1 1    1   28    9 o   26.476   4.3722   26.164   3.9620   26.788   7.7954 -0.6234455 8.744438 
1 1 1    1   28   10 o   39.606   2.6432   38.887   3.6298   40.325   3.8432 -1.437695 5.286345 
1 1 1    1   28   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   28   12 o   22.478   5.3532   22.478   5.3532  ?   ?       ?      ? 
1 1 1    1   28   13 o   20.365   5.1922   20.365   5.1922  ?   ?       ?      ? 
1 1 1    1   28   14 o   19.115   5.4599   19.115   5.4599  ?   ?       ?      ? 
1 1 1    1   28   15 o   15.544   5.5235   15.544   5.5235  ?   ?       ?      ? 
1 1 1    1   28   16 o   18.408   5.1285   18.408   5.1285  ?   ?       ?      ? 
1 1 1    1   28   17 o   10.660   4.8542   10.660   4.8542  ?   ?       ?      ? 
1 1 1    1   28   18 o   17.760   5.6877   17.760   5.6877  ?   ?       ?      ? 
1 1 1    1   28   19 o   13.692   5.5467   13.692   5.5467  ?   ?       ?      ? 
1 1 1    1   28   20 o   13.693   5.5784   13.693   5.5784  ?   ?       ?      ? 
1 1 1    1   28   21 o   15.326   5.7872   15.326   5.7872  ?   ?       ?      ? 
1 1 1    1   29    1 o   14.323   4.3270   13.356   5.4867   15.291   6.6922 -1.935445 8.653918 
1 1 1    1   29    2 o   15.801   4.6983   15.591   6.4329   16.010   6.8493 -0.4190073 9.396530 
1 1 1    1   29    3 o   13.199   4.1694   9.4730   4.5160   16.926   7.0102 -7.452583 8.338832 
1 1 1    1   29    4 o   19.787   3.9027   20.001   5.5068   19.574   5.5318 0.4267540 7.805473 
1 1 1    1   29    5 o   20.224   4.6419   18.211   5.3310   22.237   7.6006 -4.025778 9.283772 
1 1 1    1   29    6 o   12.063   3.9625   9.4644   4.4351   14.661   6.5678 -5.196406 7.924977 
1 1 1    1   29    7 o   15.102   3.8208   13.030   5.1596   17.175   5.6367 -4.145320 7.641550 
1 1 1    1   29    8 o   12.668   4.0991   10.109   4.6585   15.228   6.7460 -5.119152 8.198235 
1 1 1    1   29    9 o   18.060   4.5962   17.125   5.2801   18.995   7.5248 -1.869347 9.192492 
1 1 1    1   29   10 o   12.707   3.8486   13.598   5.4509   11.816   5.4346 1.782859 7.697239 
1 1 1    1   29   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   29   12 o   14.549   5.9568   14.549   5.9568  ?   ?       ?      ? 
1 1 1    1   29   13 o   20.611   5.5416   20.611   5.5416  ?   ?       ?      ? 
1 1 1    1   29   14 o   15.853   5.2798   15.853   5.2798  ?   ?       ?      ? 
1 1 1    1   29   15 o   13.290   5.4162   13.290   5.4162  ?   ?       ?      ? 
1 1 1    1   29   16 o   28.367   4.0285   28.367   4.0285  ?   ?       ?      ? 
1 1 1    1   29   17 o   28.173   4.5086   28.173   4.5086  ?   ?       ?      ? 
1 1 1    1   30    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   30   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2  -27    0 o   15.530   4.2760   15.270   6.6715   15.789   5.3507 -0.5190163 8.552070 
1 1 1    2  -27    1 o   14.630   4.3054   15.155   6.6824   14.104   5.4304 1.050078 8.610703 
1 1 1    2  -27    2 o   24.559   4.3619   22.552   7.7539   26.566   3.9979 -4.014359 8.723886 
1 1 1    2  -26    0 o   26.324   4.3039   27.736   7.3366   24.913   4.5021 2.822954 8.607848 
1 1 1    2  -26    1 o   16.163   4.0675   14.020   6.3671   18.305   5.0636 -4.285150 8.135067 
1 1 1    2  -26    2 o   45.211   4.9469   48.062   5.7066   42.360   8.0822 5.702454 9.893818 
1 1 1    2  -26    3 o   32.670   4.9190   32.866   6.8961   32.473   7.0163 0.3927078 9.837949 
1 1 1    2  -26    4 o   17.405   4.6588   17.390   6.0038   17.420   7.1253 -0.3005219E-01 9.317547 
1 1 1    2  -26    5 o   15.227   4.4257   16.856   5.8733   13.598   6.6220 3.257964 8.851357 
1 1 1    2  -25    0 o   23.589   3.4512   19.427   5.7595   27.752   3.8039 -8.325115 6.902318 
1 1 1    2  -25    1 o   28.411   4.0591   24.439   7.3244   32.383   3.5013 -7.943987 8.118186 
1 1 1    2  -25    2 o   15.324   4.6400   17.281   7.0096   13.368   6.0815 3.912339 9.280020 
1 1 1    2  -25    3 o   16.929   5.1192   17.893   7.1794   15.964   7.2995 1.929903 10.23847 
1 1 1    2  -25    4 o   16.185   4.8340   14.934   5.8045   17.435   7.7317 -2.500348 9.668076 
1 1 1    2  -25    5 o   15.024   4.1430   16.579   5.5521   13.468   6.1508 3.110750 8.286076 
1 1 1    2  -25    6 o   13.579   4.3727   12.315   5.2456   14.843   6.9976 -2.528579 8.745442 
1 1 1    2  -25    7 o   22.570   4.3777   28.804   4.6549   16.336   7.4154 12.46771 8.755400 
1 1 1    2  -25    8 o   19.289   4.8070   16.489   5.8872   22.090   7.6007 -5.601513 9.614051 
1 1 1    2  -24    0 o   39.174   3.2293   36.222   5.9148   42.127   2.5940 -5.904816 6.458601 
1 1 1    2  -24    1 o   32.475   4.5013   29.285   4.4828   35.665   7.8070 -6.380262 9.002541 
1 1 1    2  -24    2 o   21.774   5.5412   17.169   6.9500   26.379   8.6323 -9.210236 11.08235 
1 1 1    2  -24    3 o   51.058   3.6529   50.343   5.4396   51.773   4.8772 -1.429314 7.305862 
1 1 1    2  -24    4 o   38.260   3.2791   40.614   3.2482   35.906   5.6973 4.707981 6.558240 
1 1 1    2  -24    5 f   15.479   4.3707   17.403   5.7861   13.554   6.5522 3.848554 8.741309 
1 1 1    2  -24    6 o   20.258   5.5456   15.540   6.7439   24.976   8.8055 -9.435814 11.09128 
1 1 1    2  -24    7 o   15.458   4.7126   12.826   6.0168   18.090   7.2549 -5.264893 9.425253 
1 1 1    2  -24    8 o   15.466   4.6882   13.264   6.2209   17.668   7.0156 -4.403580 9.376457 
1 1 1    2  -24    9 o   18.241   5.2615   20.224   7.4569   16.258   7.4249 3.965445 10.52302 
1 1 1    2  -24   10 o   14.935   4.4790   12.343   5.2660   17.526   7.2467 -5.183312 8.957932 
1 1 1    2  -23    0 o   26.591   5.0195   32.655   6.0833   20.528   7.9859 12.12643 10.03896 
1 1 1    2  -23    1 o   24.863   3.9453   27.367   4.2576   22.359   6.6433 5.008274 7.890551 
1 1 1    2  -23    2 o   18.226   4.7724   21.040   7.1651   15.412   6.3060 5.627941 9.544857 
1 1 1    2  -23    3 o   18.279   5.2831   16.873   6.8964   19.686   8.0053 -2.812853 10.56621 
1 1 1    2  -23    4 o   18.606   4.8404   18.005   5.5192   19.207   7.9535 -1.202547 9.680831 
1 1 1    2  -23    5 o   46.319   3.5051   44.190   3.3181   48.449   6.1751 -4.258270 7.010128 
1 1 1    2  -23    6 o   36.939   4.1213   38.573   5.9203   35.306   5.7350 3.266289 8.242526 
1 1 1    2  -23    7 o   29.959   4.8925   31.534   6.8611   28.384   6.9764 3.150106 9.784904 
1 1 1    2  -23    8 o   29.337   5.4759   23.650   7.5096   35.023   7.9717 -11.37296 10.95180 
1 1 1    2  -23    9 o   25.146   5.7656   23.404   7.5398   26.889   8.7247 -3.485073 11.53117 
1 1 1    2  -23   10 o   33.854   4.8391   34.804   6.8122   32.903   6.8745 1.901394 9.678107 
1 1 1    2  -23   11 o   26.695   5.1603   23.836   7.6313   29.555   6.9483 -5.718821 10.32059 
1 1 1    2  -23   12 o   15.891   4.7913   14.550   5.5821   17.233   7.7890 -2.683429 9.582698 
1 1 1    2  -22    0 o   41.059   4.2269   39.186   5.3571   42.931   6.5398 -3.745090 8.453798 
1 1 1    2  -22    1 o   57.336   3.2420   56.670   3.0994   58.001   5.6954 -1.331268 6.484061 
1 1 1    2  -22    2 o   57.748   3.7506   52.918   4.9781   62.577   5.6114 -9.659714 7.501244 
1 1 1    2  -22    3 o   28.538   5.1915   21.297   7.1897   35.779   7.4909 -14.48241 10.38294 
1 1 1    2  -22    4 o   14.319   3.9250   16.057   5.3751   12.580   5.7209 3.477618 7.849906 
1 1 1    2  -22    5 o   16.556   4.6940   17.366   6.9438   15.746   6.3181 1.619805 9.388007 
1 1 1    2  -22    6 o   30.026   4.7564   26.966   6.9731   33.086   6.4706 -6.120556 9.512807 
1 1 1    2  -22    7 o   36.332   4.6079   33.552   6.5524   39.112   6.4804 -5.559921 9.215743 
1 1 1    2  -22    8 o   26.332   5.4701   20.148   7.3049   32.516   8.1440 -12.36800 10.94016 
1 1 1    2  -22    9 o   16.793   5.1140   13.274   6.1336   20.313   8.1848 -7.039548 10.22803 
1 1 1    2  -22   10 o   15.917   4.7756   15.249   6.6408   16.584   6.8647 -1.334802 9.551105 
1 1 1    2  -22   11 o   13.589   4.3856   14.457   6.4617   12.721   5.9314 1.736599 8.771260 
1 1 1    2  -22   12 o   17.429   5.3207   14.400   6.4630   20.458   8.4538 -6.058895 10.64131 
1 1 1    2  -22   13 o   15.540   5.2439   11.784   5.7395   19.296   8.7780 -7.511415 10.48789 
1 1 1    2  -22   14 o   12.502   4.0445   11.499   5.0425   13.506   6.3250 -2.006527 8.089022 
1 1 1    2  -21    0 f   10.967   3.5090   11.130   4.9544   10.803   4.9705 0.3269148 7.018025 
1 1 1    2  -21    1 o   19.367   4.0459   15.814   5.5746   22.920   5.8652 -7.106690 8.091818 
1 1 1    2  -21    2 o   16.510   4.5988   17.470   6.8947   15.550   6.0878 1.919813 9.197699 
1 1 1    2  -21    3 o   13.995   4.3022   13.873   6.2265   14.116   5.9384 -0.2433004 8.604315 
1 1 1    2  -21    4 o   27.613   3.7288   28.928   3.8174   26.298   6.4064 2.629381 7.457572 
1 1 1    2  -21    5 o   23.610   4.8055   24.613   7.1023   22.606   6.4751 2.006449 9.610934 
1 1 1    2  -21    6 o   48.471   4.1305   49.229   4.9600   47.712   6.6063 1.517006 8.261079 
1 1 1    2  -21    7 o   37.524   4.0915   39.353   3.5429   35.695   7.3763 3.657120 8.183017 
1 1 1    2  -21    8 o   34.132   4.2559   34.618   3.6530   33.647   7.6881 0.9701462 8.511827 
1 1 1    2  -21    9 o   32.352   4.4209   29.276   4.3438   35.428   7.7011 -6.152168 8.841748 
1 1 1    2  -21   10 o   41.792   3.2877   42.860   3.4715   40.724   5.5844 2.136314 6.575447 
1 1 1    2  -21   11 o   39.840   3.1509   40.029   3.5296   39.652   5.2205 0.3765068 6.301756 
1 1 1    2  -21   12 o   45.164   3.2292   44.239   3.5147   46.090   5.4184 -1.851498 6.458496 
1 1 1    2  -21   13 o   21.092   5.7692   17.539   7.1916   24.645   9.0230 -7.105923 11.53835 
1 1 1    2  -21   14 o   21.025   5.5943   21.366   7.8651   20.684   7.9575 0.6824341 11.18851 
1 1 1    2  -21   15 o   17.232   5.2097   18.362   7.5966   16.102   7.1314 2.260290 10.41945 
1 1 1    2  -21   16 o   14.176   4.3154   13.315   5.7152   15.038   6.4675 -1.723592 8.630832 
1 1 1    2  -20    0 o  139.744   4.0804  139.154   5.3908  140.335   6.1269 -1.181595 8.160845 
1 1 1    2  -20    1 o  115.813   3.8040  115.770   5.4606  115.855   5.2976 -0.8500671E-01 7.608033 
1 1 1    2  -20    2 o   66.714   2.4729   67.010   3.4768   66.417   3.5174 0.5929260 4.945713 
1 1 1    2  -20    3 o   9.9918   3.3198   9.5837   4.5151   10.400   4.8682 -0.8163052 6.639682 
1 1 1    2  -20    4 o   54.119   2.4459   52.114   3.4646   56.124   3.4535 -4.009663 4.891825 
1 1 1    2  -20    5 o   68.989   2.5336   67.528   3.4142   70.450   3.7442 -2.921638 5.067116 
1 1 1    2  -20    6 o   44.345   3.7678   47.333   3.2233   41.356   6.8114 5.977119 7.535592 
1 1 1    2  -20    7 o   24.725   4.4507   27.567   3.8310   21.883   8.0349 5.684412 8.901480 
1 1 1    2  -20    8 o   32.351   4.9948   32.286   6.4580   32.417   7.6215 -0.1300316 9.989669 
1 1 1    2  -20    9 o   15.671   4.8162   16.408   6.7740   14.934   6.8481 1.474378 9.632396 
1 1 1    2  -20   10 o   43.781   3.7650   48.562   4.5963   39.001   5.9644 9.560928 7.529947 
1 1 1    2  -20   11 o   29.722   4.8957   27.847   7.0658   31.597   6.7783 -3.749798 9.791354 
1 1 1    2  -20   12 o   17.247   4.8370   13.968   6.3494   20.526   7.2987 -6.558273 9.674013 
1 1 1    2  -20   13 o   32.744   4.9509   34.106   6.9469   31.381   7.0559 2.725458 9.901780 
1 1 1    2  -20   14 o   19.320   5.3982   18.095   5.9532   20.545   9.0068 -2.450951 10.79643 
1 1 1    2  -20   15 o   15.339   4.6172   12.169   5.3220   18.509   7.5467 -6.339607 9.234471 
1 1 1    2  -20   16 o   15.742   4.7793   14.786   6.8357   16.699   6.6814 -1.912785 9.558689 
1 1 1    2  -20   17 o   12.546   4.2481   13.819   6.5181   11.274   5.4496 2.544227 8.496104 
1 1 1    2  -19    0 o   85.864   3.0362   85.386   4.2772   86.341   4.3105 -0.9553680 6.072497 
1 1 1    2  -19    1 o   58.956   2.3812   58.006   3.2587   59.906   3.4730 -1.899765 4.762468 
1 1 1    2  -19    2 o  115.828   3.8852  114.379   5.4592  117.277   5.5296 -2.897667 7.770413 
1 1 1    2  -19    3 o  106.522   3.4486  106.096   5.1295  106.948   4.6110 -0.8517456 6.897301 
1 1 1    2  -19    4 o   77.093   2.5487   74.988   3.7714   79.199   3.4292 -4.211166 5.097340 
1 1 1    2  -19    5 o   48.392   2.4017   48.859   3.3973   47.925   3.3958 0.9343033 4.803412 
1 1 1    2  -19    6 o   14.837   4.0703   14.030   5.5256   15.644   5.9781 -1.613555 8.140609 
1 1 1    2  -19    7 o   31.534   2.7258   29.637   4.0502   33.431   3.6492 -3.793980 5.451626 
1 1 1    2  -19    8 o   45.382   2.2426   44.598   3.2518   46.165   3.0892 -1.566887 4.485273 
1 1 1    2  -19    9 f   57.331   3.1895   56.070   3.3990   58.592   5.3980 -2.521217 6.378986 
1 1 1    2  -19   10 o   26.010   4.7726   24.478   4.8971   27.543   8.1932 -3.064993 9.545160 
1 1 1    2  -19   11 o   50.348   3.0775   52.901   3.2541   47.795   5.2243 5.105499 6.154915 
1 1 1    2  -19   12 o   40.494   3.0319   40.358   3.4746   40.629   4.9697 -0.2711067 6.063893 
1 1 1    2  -19   13 o   14.153   4.2280   13.792   5.5736   14.514   6.3590 -0.7223215 8.455902 
1 1 1    2  -19   14 o   17.628   4.9522   15.970   6.6830   19.285   7.3099 -3.314920 9.904427 
1 1 1    2  -19   15 o   19.095   5.8283   15.898   7.0946   22.293   9.2490 -6.394541 11.65669 
1 1 1    2  -19   16 o   26.721   6.3524   28.644   8.4078   24.797   9.5247 3.847382 12.70478 
1 1 1    2  -19   17 o   23.388   4.0928   29.299   4.4261   17.477   6.8856 11.82188 8.185507 
1 1 1    2  -19   18 o   19.557   5.4816   21.360   8.2544   17.755   7.2152 3.605759 10.96328 
1 1 1    2  -18    0 o   88.784   2.8159   88.430   4.2349   89.138   3.7124 -0.7075424 5.631775 
1 1 1    2  -18    1 o   41.109   2.4804   39.711   3.4797   42.507   3.5357 -2.796021 4.960809 
1 1 1    2  -18    2 f   83.571   2.9740   83.142   4.1263   84.000   4.2840 -0.8573685 5.948036 
1 1 1    2  -18    3 o   43.431   2.5486   43.889   3.0618   42.972   4.0752 0.9170570 5.097249 
1 1 1    2  -18    4 o   25.832   3.5134   29.717   4.2284   21.948   5.6123 7.769018 7.026856 
1 1 1    2  -18    5 o   19.966   3.9951   18.932   5.1629   21.001   6.0981 -2.069149 7.990149 
1 1 1    2  -18    6 o   39.939   2.5428   36.573   3.6352   43.305   3.5566 -6.732697 5.085675 
1 1 1    2  -18    7 o   84.521   2.6303   83.914   3.7274   85.127   3.7122 -1.212112 5.260625 
1 1 1    2  -18    8 o   66.404   2.3719   66.332   3.4913   66.476   3.2115 -0.1438675 4.743717 
1 1 1    2  -18    9 o   66.384   2.3693   66.217   3.4120   66.551   3.2882 -0.3337631 4.738531 
1 1 1    2  -18   10 o   51.338   2.2708   54.134   3.0035   48.542   3.4065 5.591175 4.541515 
1 1 1    2  -18   11 o   24.530   5.4070   26.110   7.0027   22.950   8.2403 3.160028 10.81396 
1 1 1    2  -18   12 o   37.207   4.6874   39.674   5.0343   34.741   7.9083 4.933453 9.374743 
1 1 1    2  -18   13 o   24.417   5.5791   20.586   7.1532   28.249   8.5637 -7.662203 11.15823 
1 1 1    2  -18   14 o   19.882   4.9240   23.388   7.1423   16.375   6.7802 7.012033 9.848041 
1 1 1    2  -18   15 o   46.883   3.4515   46.850   5.1077   46.916   4.6437 -0.6620026E-01 6.903068 
1 1 1    2  -18   16 o   13.556   4.0986   11.674   5.1436   15.438   6.3825 -3.763889 8.197163 
1 1 1    2  -18   17 o   15.852   4.8355   18.307   7.6340   13.397   5.9372 4.909608 9.670967 
1 1 1    2  -18   18 o   28.205   5.3659   39.686   8.3131   16.725   6.7870 22.96186 10.73181 
1 1 1    2  -18   19 o   22.147   5.6307   25.011   8.6502   19.284   7.2108 5.726282 11.26146 
1 1 1    2  -18   20 o   13.084   4.3458   15.040   6.9542   11.127   5.2138 3.912607 8.691628 
1 1 1    2  -17    0 o   98.816   2.9780   97.481   4.1101  100.151   4.3106 -2.671036 5.955987 
1 1 1    2  -17    1 o   81.697   3.0311   84.767   3.5566   78.628   4.9092 6.139404 6.062142 
1 1 1    2  -17    2 o   66.957   2.3806   67.324   3.4745   66.591   3.2552 0.7326279 4.761163 
1 1 1    2  -17    3 o   24.291   3.4507   24.577   3.8922   24.005   5.6990 0.5725079 6.901315 
1 1 1    2  -17    4 o   81.622   2.8144   81.843   4.0637   81.400   3.8948 0.4432297 5.628786 
1 1 1    2  -17    5 o   64.718   2.4084   64.210   3.3198   65.226   3.4900 -1.015457 4.816721 
1 1 1    2  -17    6 o   98.881   2.9682  100.019   4.0823   97.742   4.3101 2.276939 5.936478 
1 1 1    2  -17    7 o   37.467   2.5744   40.857   3.4662   34.077   3.8072 6.779480 5.148724 
1 1 1    2  -17    8 o   59.060   2.3086   54.961   3.4663   63.158   3.0502 -8.196728 4.617250 
1 1 1    2  -17    9 o   59.215   2.5094   59.403   3.1115   59.026   3.9378 0.3772087 5.018784 
1 1 1    2  -17   10 o   48.173   2.7036   46.413   3.1634   49.933   4.3852 -3.519810 5.407121 
1 1 1    2  -17   11 o   46.080   2.6740   47.419   3.3308   44.740   4.1841 2.678795 5.348023 
1 1 1    2  -17   12 o   85.964   3.3558   83.980   4.3009   87.948   5.1526 -3.967865 6.711697 
1 1 1    2  -17   13 o   22.707   4.8189   18.393   7.0080   27.021   6.6164 -8.628031 9.637880 
1 1 1    2  -17   14 o   21.068   4.5373   19.896   5.5203   22.240   7.2023 -2.343864 9.074506 
1 1 1    2  -17   15 o   61.318   3.6444   60.282   3.6431   62.355   6.3130 -2.072937 7.288802 
1 1 1    2  -17   16 f   18.381   5.6162   16.479   7.2318   20.283   8.5945 -3.804316 11.23231 
1 1 1    2  -17   17 o   29.286   5.2430   34.650   7.8069   23.921   7.0005 10.72884 10.48598 
1 1 1    2  -17   18 o   37.138   3.1712   35.573   4.1236   38.703   4.8190 -3.130306 6.342469 
1 1 1    2  -17   19 o   16.249   4.7867   17.146   7.3061   15.351   6.1862 1.795842 9.573347 
1 1 1    2  -17   20 o   16.610   4.2512   18.815   5.8860   14.406   6.1355 4.408339 8.502340 
1 1 1    2  -17   21 o   14.562   4.4776   16.245   6.9249   12.878   5.6782 3.367052 8.955174 
1 1 1    2  -16    0 o  141.847   4.4366  142.247   6.4731  141.447   6.0690 0.7998047 8.873178 
1 1 1    2  -16    1 o  107.989   3.4706  109.330   4.6842  106.648   5.1225 2.681992 6.941285 
1 1 1    2  -16    2 o   19.931   3.7150   16.515   5.7031   23.347   4.7622 -6.831434 7.429903 
1 1 1    2  -16    3 f   88.780   2.9895   88.396   4.2345   89.163   4.2210 -0.7672501 5.978983 
1 1 1    2  -16    4 o   98.741   3.0792   98.846   4.1171   98.636   4.5800 0.2103424 6.158478 
1 1 1    2  -16    5 o  109.964   3.5896  111.409   5.3357  108.519   4.8033 2.890518 7.179190 
1 1 1    2  -16    6 o   79.835   2.7940   79.552   3.8202   80.118   4.0782 -0.5658951 5.587984 
1 1 1    2  -16    7 o   54.879   2.3889   54.148   3.1350   55.611   3.6056 -1.462948 4.777890 
1 1 1    2  -16    8 o   59.588   2.4730   59.179   3.3562   59.997   3.6331 -0.8178902 4.946015 
1 1 1    2  -16    9 f   63.557   2.5464   65.444   3.3623   61.670   3.8252 3.774288 5.092854 
1 1 1    2  -16   10 o   65.410   2.2984   65.270   3.2519   65.550   3.2490 -0.2790985 4.596870 
1 1 1    2  -16   11 o   33.798   2.8515   34.510   3.5538   33.086   4.4604 1.424740 5.702997 
1 1 1    2  -16   12 o   47.346   2.4663   46.011   3.2748   48.681   3.6887 -2.670086 4.932630 
1 1 1    2  -16   13 o   33.424   3.1703   26.506   4.8348   40.342   4.1023 -13.83540 6.340686 
1 1 1    2  -16   14 o   25.049   3.8818   28.518   4.1265   21.581   6.5762 6.936544 7.763687 
1 1 1    2  -16   15 o   42.971   3.4296   47.559   4.5440   38.384   5.1382 9.174351 6.859229 
1 1 1    2  -16   16 o   46.328   3.1785   47.085   4.7868   45.571   4.1829 1.514259 6.356941 
1 1 1    2  -16   17 o   43.187   3.6270   43.483   5.1846   42.891   5.0734 0.5917053 7.253952 
1 1 1    2  -16   18 o   43.533   3.1616   43.423   3.5089   43.643   5.2603 -0.2196693 6.323243 
1 1 1    2  -16   19 o   17.697   5.1789   16.518   6.8783   18.876   7.7443 -2.357878 10.35783 
1 1 1    2  -16   20 o   13.058   3.9484   11.005   4.8506   15.112   6.2315 -4.107780 7.896878 
1 1 1    2  -16   21 o   16.760   4.8201   17.544   7.1389   15.976   6.4785 1.568496 9.640245 
1 1 1    2  -16   22 o   14.757   4.8130   13.924   6.3586   15.591   7.2267 -1.667608 9.625918 
1 1 1    2  -15    0 o  157.208   4.9403  157.531   7.6240  156.884   6.2849 0.6475220 9.880527 
1 1 1    2  -15    1 f   97.072   2.9134   96.098   4.1909   98.046   4.0480 -1.947456 5.826701 
1 1 1    2  -15    2 o   58.336   2.1409   57.778   3.0393   58.893   3.0159 -1.114479 4.281717 
1 1 1    2  -15    3 o   72.570   2.3422   72.864   3.3284   72.276   3.2963 0.5878067 4.684429 
1 1 1    2  -15    4 o   12.066   3.4701   14.870   5.5054   9.2611   4.2257 5.608760 6.940135 
1 1 1    2  -15    5 o  162.600   5.0609  162.291   7.7148  162.908   6.5521 -0.6173706 10.12171 
1 1 1    2  -15    6 o  111.091   3.5561  112.682   4.6957  109.500   5.3418 3.182076 7.112290 
1 1 1    2  -15    7 o  164.606   5.1646  166.752   6.6383  162.461   7.9137 4.290848 10.32929 
1 1 1    2  -15    8 o  122.562   3.4971  122.054   5.3232  123.070   4.5368 -1.016716 6.994195 
1 1 1    2  -15    9 o   52.500   2.2909   52.594   3.3230   52.406   3.1545 0.1881676 4.581842 
1 1 1    2  -15   10 o   74.511   2.9264   75.004   3.5922   74.019   4.6209 0.9847412 5.852886 
1 1 1    2  -15   11 o   20.154   4.0421   21.890   5.1949   18.417   6.1941 3.473026 8.084168 
1 1 1    2  -15   12 o   88.745   3.3925   86.283   4.2552   91.206   5.2849 -4.922569 6.785036 
1 1 1    2  -15   13 o   51.178   2.6829   49.435   3.2315   52.921   4.2836 -3.486210 5.365792 
1 1 1    2  -15   14 o   12.163   3.7104   12.350   5.1086   11.975   5.3823 0.3749390 7.420756 
1 1 1    2  -15   15 o   43.391   2.9751   43.421   3.4526   43.361   4.8461 0.5998611E-01 5.950248 
1 1 1    2  -15   16 o   85.138   3.3881   84.987   4.0234   85.289   5.4523 -0.3020096 6.776112 
1 1 1    2  -15   17 o   27.336   4.7266   26.539   7.0041   28.132   6.3485 -1.592606 9.453111 
1 1 1    2  -15   18 o   22.836   5.0982   22.140   5.2766   23.531   8.7248 -1.390625 10.19633 
1 1 1    2  -15   19 o   16.619   4.7117   18.739   7.1397   14.500   6.1502 4.238457 9.423429 
1 1 1    2  -15   20 o   23.596   4.0472   23.380   4.9429   23.811   6.4098 -0.4314327 8.094304 
1 1 1    2  -15   21 o   24.380   4.9922   26.953   7.3479   21.806   6.7600 5.147549 9.984412 
1 1 1    2  -15   22 o   21.335   4.7906   27.959   7.3681   14.710   6.1247 13.24824 9.581281 
1 1 1    2  -15   23 o   18.317   4.6576   16.744   6.0075   19.890   7.1191 -3.146208 9.315172 
1 1 1    2  -14    0 o  125.616   3.7636  122.103   5.1062  129.129   5.5303 -7.026192 7.527101 
1 1 1    2  -14    1 o  105.626   3.2213  105.698   4.4634  105.553   4.6459 0.1446991 6.442542 
1 1 1    2  -14    2 f   37.474   2.3666   38.052   3.2686   36.896   3.4234 1.155991 4.733222 
1 1 1    2  -14    3 f  160.465   4.5987  154.033   6.5256  166.897   6.4815 -12.86418 9.197473 
1 1 1    2  -14    4 o   17.025   3.1923   15.118   4.4380   18.933   4.5899 -3.815250 6.384615 
1 1 1    2  -14    5 o  109.954   3.7582  110.079   5.3649  109.830   5.2644 0.2486038 7.516385 
1 1 1    2  -14    6 o  101.411   3.5827  105.036   4.3354   97.785   5.7050 7.250923 7.165337 
1 1 1    2  -14    7 o  125.438   3.9356  124.693   5.9478  126.183   5.1555 -1.489670 7.871222 
1 1 1    2  -14    8 o  128.400   4.4595  129.823   6.2109  126.978   6.4011 2.844810 8.919060 
1 1 1    2  -14    9 o   77.364   3.0238   79.464   3.9470   75.264   4.5820 4.199547 6.047639 
1 1 1    2  -14   10 o  163.896   5.0547  163.577   6.7004  164.216   7.5700 -0.6390686 10.10940 
1 1 1    2  -14   11 o   42.995   2.6492   41.496   3.6222   44.493   3.8668 -2.996189 5.298314 
1 1 1    2  -14   12 o   44.547   2.5358   43.745   3.0980   45.349   4.0154 -1.604427 5.071571 
1 1 1    2  -14   13 o   55.765   2.5861   53.054   3.4400   58.475   3.8623 -5.420712 5.172117 
1 1 1    2  -14   14 o   45.695   2.6719   45.426   3.3018   45.964   4.2017 -0.5379219 5.343808 
1 1 1    2  -14   15 f   62.542   2.8069   62.657   3.5498   62.427   4.3488 0.2300301 5.613711 
1 1 1    2  -14   16 o   20.859   4.2625   21.857   5.6196   19.862   6.4106 1.994539 8.525029 
1 1 1    2  -14   17 o   39.236   3.1243   42.021   3.5512   36.452   5.1414 5.568581 6.248615 
1 1 1    2  -14   18 o   31.451   4.3909   35.516   3.8127   27.386   7.9109 8.130138 8.781718 
1 1 1    2  -14   19 f   46.989   3.6209   55.978   4.7667   38.001   5.4517 17.97688 7.241752 
1 1 1    2  -14   20 o   15.422   4.1085   17.452   5.8742   13.392   5.7457 4.060776 8.217051 
1 1 1    2  -14   21 o   26.535   4.8904   27.937   7.2906   25.132   6.5202 2.804968 9.780895 
1 1 1    2  -14   22 o   18.211   4.6012   14.572   6.5335   21.850   6.4805 -7.277923 9.202387 
1 1 1    2  -14   23 o   23.097   4.4941   25.963   5.3029   20.231   7.2572 5.732126 8.988209 
1 1 1    2  -14   24 o   20.194   5.1299   15.793   6.8221   24.595   7.6629 -8.802377 10.25971 
1 1 1    2  -13    0 o   54.748   2.0027   55.740   2.5456   53.756   3.0925 1.983311 4.005432 
1 1 1    2  -13    1 o   94.946   3.2222   96.599   4.2606   93.293   4.8351 3.306442 6.444441 
1 1 1    2  -13    2 o   76.399   2.4669   76.714   3.0582   76.084   3.8716 0.6294174 4.933774 
1 1 1    2  -13    3 o  180.039   5.7005  179.906   8.6786  180.171   7.3935 -0.2652435 11.40092 
1 1 1    2  -13    4 o   88.403   2.7065   88.304   4.0514   88.501   3.5898 -0.1973343 5.412978 
1 1 1    2  -13    5 o  118.210   3.4189  118.509   5.0815  117.911   4.5752 0.5983505 6.837709 
1 1 1    2  -13    6 o   59.596   2.2505   58.493   3.3265   60.698   3.0319 -2.204647 4.500933 
1 1 1    2  -13    7 f   23.691   2.7842   19.501   4.3750   27.882   3.4447 -8.381124 5.568336 
1 1 1    2  -13    8 o   59.111   2.2276   57.525   3.3356   60.696   2.9534 -3.170074 4.455253 
1 1 1    2  -13    9 o  110.841   3.6125  110.398   5.0488  111.284   5.1682 -0.8864899 7.224961 
1 1 1    2  -13   10 f   63.465   2.2832   65.285   3.1654   61.646   3.2913 3.638546 4.566424 
1 1 1    2  -13   11 o   68.926   2.4801   68.715   3.1657   69.136   3.8187 -0.4207916 4.960253 
1 1 1    2  -13   12 o  139.958   4.4247  137.338   5.8759  142.579   6.6172 -5.241196 8.849437 
1 1 1    2  -13   13 o  129.688   4.2987  131.482   5.4812  127.894   6.6236 3.587257 8.597402 
1 1 1    2  -13   14 o   57.164   2.6102   57.406   3.1212   56.921   4.1846 0.4846077 5.220419 
1 1 1    2  -13   15 o   66.670   2.8841   67.040   3.6260   66.301   4.4861 0.7388382 5.768266 
1 1 1    2  -13   16 o   53.518   2.7108   52.538   3.4030   54.498   4.2206 -1.959476 5.421602 
1 1 1    2  -13   17 o   53.430   2.7874   53.651   3.4191   53.209   4.4032 0.4421005 5.574759 
1 1 1    2  -13   18 f   15.695   3.9741   19.141   5.5636   12.250   5.6764 6.890288 7.948266 
1 1 1    2  -13   19 o   15.478   4.3852   16.526   6.4706   14.429   5.9204 2.096324 8.770392 
1 1 1    2  -13   20 o   39.258   2.9150   37.830   3.4110   40.687   4.7280 -2.856949 5.830010 
1 1 1    2  -13   21 o   28.109   4.6034   26.825   6.8609   29.392   6.1396 -2.566673 9.206874 
1 1 1    2  -13   22 o   15.359   4.3468   14.782   5.5598   15.936   6.6833 -1.153691 8.693557 
1 1 1    2  -13   23 o   18.644   5.0607   16.490   6.7833   20.798   7.5121 -4.308348 10.12148 
1 1 1    2  -13   24 o   14.408   4.5689   13.085   6.0311   15.730   6.8649 -2.644844 9.137873 
1 1 1    2  -13   25 o   16.941   4.8657   19.594   7.2883   14.288   6.4483 5.305489 9.731377 
1 1 1    2  -12    0 o  117.096   3.3442  115.005   4.5719  119.187   4.8819 -4.181984 6.688449 
1 1 1    2  -12    1 o  224.075   7.7842  226.994   11.300  221.156   10.709 5.837372 15.56837 
1 1 1    2  -12    2 o   99.186   3.4252   99.925   4.7140   98.447   4.9704 1.478264 6.850321 
1 1 1    2  -12    3 o  253.999   9.0448  252.291   12.957  255.707   12.624 -3.415512 18.08955 
1 1 1    2  -12    4 o  200.253   5.7661  195.492   7.4076  205.014   8.8385 -9.522308 11.53217 
1 1 1    2  -12    5 o   97.698   2.9010   96.751   3.8976   98.644   4.2978 -1.893600 5.801951 
1 1 1    2  -12    6 o   52.375   1.8911   51.531   2.6773   53.219   2.6714 -1.688702 3.782143 
1 1 1    2  -12    7 f  109.727   3.1580  111.523   4.0688  107.931   4.8309 3.592140 6.316007 
1 1 1    2  -12    8 o   55.885   2.2294   58.353   3.1385   53.416   3.1671 4.936611 4.458782 
1 1 1    2  -12    9 o   35.504   2.5980   37.537   3.4737   33.471   3.8641 4.065811 5.195955 
1 1 1    2  -12   10 o  163.812   5.4246  168.264   7.8930  159.359   7.4436 8.905426 10.84925 
1 1 1    2  -12   11 o   52.337   2.4273   52.610   3.2352   52.065   3.6194 0.5453415 4.854589 
1 1 1    2  -12   12 o  196.874   6.8091  201.926   9.6789  191.821   9.5801 10.10506 13.61829 
1 1 1    2  -12   13 o   35.525   2.8676   34.866   4.0512   36.185   4.0597 -1.319691 5.735268 
1 1 1    2  -12   14 o  136.161   4.6225  137.005   6.5270  135.317   6.5474 1.688324 9.245027 
1 1 1    2  -12   15 o   21.250   4.1975   19.772   5.9404   22.729   5.9318 -2.956711 8.394917 
1 1 1    2  -12   16 o   57.919   2.5590   56.538   3.1743   59.301   4.0146 -2.763504 5.117951 
1 1 1    2  -12   17 o   72.472   3.0270   72.832   3.7862   72.111   4.7239 0.7217178 6.053957 
1 1 1    2  -12   18 o   26.771   4.3312   25.540   6.2128   28.001   6.0365 -2.460972 8.662496 
1 1 1    2  -12   19 o   57.299   2.7508   56.130   3.2273   58.468   4.4557 -2.337547 5.501662 
1 1 1    2  -12   20 o   29.663   4.1300   36.924   4.8420   22.401   6.6921 14.52293 8.260063 
1 1 1    2  -12   21 f   26.954   4.7007   24.307   6.9532   29.601   6.3277 -5.293873 9.401446 
1 1 1    2  -12   22 o   59.370   2.8819   57.968   3.4525   60.772   4.6154 -2.803509 5.763852 
1 1 1    2  -12   23 f   24.632   4.8846   21.063   7.2123   28.200   6.5894 -7.136921 9.769205 
1 1 1    2  -12   24 o   17.724   4.9520   16.201   6.7805   19.246   7.2190 -3.044928 9.903976 
1 1 1    2  -12   25 o   15.063   4.6581   16.149   6.8204   13.977   6.3462 2.172260 9.316242 
1 1 1    2  -12   26 o   29.616   4.3001   29.355   4.7168   29.876   7.1913 -0.5212593 8.600142 
1 1 1    2  -11    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2  -11    1 o  101.481   2.8491  100.594   3.8224  102.367   4.2259 -1.772568 5.698131 
1 1 1    2  -11    2 o  199.785   7.0406  198.692   9.9774  200.878   9.9365 -2.186005 14.08128 
1 1 1    2  -11    3 o   47.816   1.9816   47.445   3.2123   48.187   2.3214 -0.7415848 3.963290 
1 1 1    2  -11    4 o   83.397   2.7499   83.180   4.2862   83.613   3.4462 -0.4325333 5.499806 
1 1 1    2  -11    5 o   50.913   1.9341   51.569   2.7981   50.257   2.6708 1.311947 3.868116 
1 1 1    2  -11    6 o   71.685   2.5484   72.760   3.7807   70.610   3.4181 2.149269 5.096793 
1 1 1    2  -11    7 o  136.464   4.3667  132.596   6.4264  140.332   5.9137 -7.736465 8.733354 
1 1 1    2  -11    8 o   66.949   2.1424   68.726   2.7638   65.172   3.2744 3.554169 4.284852 
1 1 1    2  -11    9 o  156.158   4.5074  156.784   6.6216  155.531   6.1173 1.253693 9.014817 
1 1 1    2  -11   10 o  119.105   3.9394  127.639   5.0701  110.570   6.0306 17.06915 7.878706 
1 1 1    2  -11   11 o   39.215   2.6183   41.926   3.2566   36.504   4.1008 5.422131 5.236656 
1 1 1    2  -11   12 o   89.070   2.9885   88.498   4.0569   89.643   4.3894 -1.145096 5.977031 
1 1 1    2  -11   13 o   93.436   3.3087   93.464   4.4818   93.409   4.8686 0.5483246E-01 6.617345 
1 1 1    2  -11   14 o   88.610   3.6148  101.312   4.6082   75.909   5.5706 25.40300 7.229609 
1 1 1    2  -11   15 o   51.890   2.7735   61.058   3.1628   42.722   4.5570 18.33579 5.547052 
1 1 1    2  -11   16 o   39.325   2.9301   43.612   3.5437   35.038   4.6673 8.574970 5.860206 
1 1 1    2  -11   17 o   65.516   2.9826   70.875   3.5859   60.157   4.7671 10.71812 5.965226 
1 1 1    2  -11   18 o   29.474   3.3447   29.128   4.5183   29.820   4.9329 -0.6915226 6.689431 
1 1 1    2  -11   19 o   20.758   4.6569   21.021   6.7813   20.495   6.3844 0.5259056 9.313805 
1 1 1    2  -11   20 o   40.529   3.3046   40.159   4.4415   40.900   4.8944 -0.7412186 6.609186 
1 1 1    2  -11   21 o   46.556   3.0450   54.666   3.2195   38.446   5.1695 16.21935 6.090072 
1 1 1    2  -11   22 o   51.947   3.4057   51.652   4.7993   52.241   4.8335 -0.5894623 6.811445 
1 1 1    2  -11   23 o   26.353   4.8627   20.902   7.1265   31.804   6.6179 -10.90152 9.725387 
1 1 1    2  -11   24 o   16.170   4.4101   10.863   4.8479   21.477   7.3685 -10.61389 8.820255 
1 1 1    2  -11   25 o   29.823   3.8426   29.497   4.2727   30.150   6.3881 -0.6523647 7.685267 
1 1 1    2  -11   26 o   40.333   3.4393   41.105   4.0153   39.561   5.5851 1.543770 6.878646 
1 1 1    2  -11   27 o   11.045   3.6924   9.2602   4.4140   12.829   5.9205 -3.568582 7.384837 
1 1 1    2  -10    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2  -10    1 o   71.980   2.3650   71.965   3.5054   71.995   3.1758 -0.3057861E-01 4.730074 
1 1 1    2  -10    2 o  182.547   5.7299  189.891   8.8115  175.203   7.3271 14.68843 11.45988 
1 1 1    2  -10    3 o  204.524   6.4173  194.731   8.7418  214.317   9.3971 -19.58534 12.83451 
1 1 1    2  -10    4 o  107.568   3.6825  106.986   5.3545  108.149   5.0569 -1.163765 7.365028 
1 1 1    2  -10    5 o  315.370   11.172  317.319   15.557  313.421   16.037 3.898407 22.34331 
1 1 1    2  -10    6 o   79.693   2.5960   79.473   3.6626   79.913   3.6798 -0.4401779 5.191906 
1 1 1    2  -10    7 o  139.383   4.2067  140.078   5.7726  138.688   6.1208 1.389786 8.413484 
1 1 1    2  -10    8 o   49.311   2.2177   49.652   3.2344   48.970   3.0351 0.6819839 4.435475 
1 1 1    2  -10    9 o   33.926   1.9116   32.755   2.5443   35.097   2.8536 -2.342155 3.823127 
1 1 1    2  -10   10 o   72.406   2.5803   71.275   3.4083   73.536   3.8750 -2.261208 5.160655 
1 1 1    2  -10   11 o   81.321   2.3626   80.901   3.3037   81.741   3.3785 -0.8401489 4.725283 
1 1 1    2  -10   12 o   38.175   2.3491   46.216   2.7565   30.134   3.8045 16.08148 4.698200 
1 1 1    2  -10   13 o   55.629   2.6098   58.455   3.4579   52.803   3.9097 5.652760 5.219501 
1 1 1    2  -10   14 o   66.367   2.5042   64.919   3.5949   67.815   3.4871 -2.895264 5.008330 
1 1 1    2  -10   15 o  104.600   3.5733  103.094   4.6574  106.106   5.4205 -3.012032 7.146563 
1 1 1    2  -10   16 o   99.665   3.3880   97.737   4.4922  101.593   5.0730 -3.856644 6.776091 
1 1 1    2  -10   17 o  165.396   5.8671  177.490   7.0750  153.302   9.3613 24.18805 11.73411 
1 1 1    2  -10   18 o   67.987   2.9137   68.517   3.8450   67.457   4.3789 1.060661 5.827455 
1 1 1    2  -10   19 o   36.621   3.7574   52.398   3.7980   20.843   6.4844 31.55474 7.514827 
1 1 1    2  -10   20 o   24.732   3.9338   24.943   4.5767   24.522   6.3994 0.4207420 7.867522 
1 1 1    2  -10   21 o   24.147   4.3344   20.076   6.4737   28.217   5.7653 -8.141052 8.668794 
1 1 1    2  -10   22 o   36.876   3.9392   53.191   3.6187   20.560   6.9981 32.63181 7.878379 
1 1 1    2  -10   23 o   57.520   3.0498   57.668   3.6250   57.373   4.9056 0.2952843 6.099584 
1 1 1    2  -10   24 o   18.367   5.1342   17.481   5.9238   19.252   8.3874 -1.770617 10.26837 
1 1 1    2  -10   25 o   20.868   5.4195   19.400   8.0097   22.335   7.3026 -2.934946 10.83896 
1 1 1    2  -10   26 o   20.626   6.0230   19.084   8.0263   22.168   8.9825 -3.083536 12.04604 
1 1 1    2  -10   27 o   20.626   5.3028   17.287   7.6910   23.966   7.3025 -6.679129 10.60557 
1 1 1    2  -10   28 o   23.868   5.7674   31.276   9.1537   16.459   7.0186 14.81672 11.53476 
1 1 1    2   -9    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -9    1 o  281.442   7.7983  280.306   11.730  282.578   10.279 -2.272278 15.59665 
1 1 1    2   -9    2 o  197.286   5.3997  192.057   7.4438  202.516   7.8240 -10.45914 10.79932 
1 1 1    2   -9    3 o  130.349   3.7666  125.256   5.9402  135.442   4.6328 -10.18611 7.533209 
1 1 1    2   -9    4 o  175.227   4.9809  174.878   6.9509  175.576   7.1361 -0.6986389 9.961887 
1 1 1    2   -9    5 o  101.871   3.1417  102.447   4.2781  101.295   4.6021 1.151337 6.283437 
1 1 1    2   -9    6 o   74.058   2.1801   73.346   2.9870   74.770   3.1762 -1.423653 4.360104 
1 1 1    2   -9    7 o  246.530   7.2612  248.469   9.7983  244.591   10.719 3.877914 14.52235 
1 1 1    2   -9    8 o  241.140   6.9618  248.591   9.3359  233.689   10.330 14.90132 13.92366 
1 1 1    2   -9    9 o  271.356   9.6966  273.278   13.619  269.434   13.807 3.843567 19.39325 
1 1 1    2   -9   10 o  116.071   3.8989  121.732   5.7143  110.411   5.3058 11.32086 7.797768 
1 1 1    2   -9   11 o  162.185   5.6047  162.618   7.7420  161.753   8.1063 0.8655243 11.20940 
1 1 1    2   -9   12 o   37.519   1.9494   37.140   2.5174   37.899   2.9772 -0.7595062 3.898861 
1 1 1    2   -9   13 o   86.628   2.8851   94.420   3.8596   78.836   4.2894 15.58331 5.770213 
1 1 1    2   -9   14 o   50.181   2.2126   50.863   2.9167   49.499   3.3280 1.363251 4.425229 
1 1 1    2   -9   15 o  111.682   3.3887  111.834   5.0036  111.529   4.5712 0.3048935 6.777325 
1 1 1    2   -9   16 o  111.561   3.2185  111.441   4.6623  111.681   4.4383 -0.2396774 6.437071 
1 1 1    2   -9   17 o   59.405   4.3291   90.209   4.1098   28.601   7.6207 61.60760 8.658257 
1 1 1    2   -9   18 o   21.383   3.9460   20.693   5.2454   22.073   5.8965 -1.379702 7.891980 
1 1 1    2   -9   19 o   28.062   3.9615   27.108   5.2535   29.015   5.9307 -1.907349 7.922949 
1 1 1    2   -9   20 o   67.480   2.7818   65.095   3.4989   69.865   4.3257 -4.770592 5.563640 
1 1 1    2   -9   21 o   28.662   3.7731   40.114   3.5473   17.210   6.6606 22.90413 7.546274 
1 1 1    2   -9   22 o   33.039   3.7548   35.358   4.2157   30.721   6.2146 4.637140 7.509560 
1 1 1    2   -9   23 o   80.735   3.5108   82.970   4.3527   78.499   5.5096 4.470757 7.021521 
1 1 1    2   -9   24 o   19.001   5.2723   20.888   8.1839   17.114   6.6492 3.773777 10.54463 
1 1 1    2   -9   25 o   20.175   5.2778   19.513   7.9664   20.836   6.9252 -1.323616 10.55561 
1 1 1    2   -9   26 o   38.508   4.6463   40.645   7.6476   36.371   5.2789 4.274250 9.292624 
1 1 1    2   -9   27 o   21.357   5.5540   27.479   8.8997   15.236   6.6469 12.24331 11.10793 
1 1 1    2   -9   28 o   15.155   4.8721   15.735   7.2655   14.575   6.4933 1.159801 9.744236 
1 1 1    2   -8    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -8    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -8    2 o  108.582   3.2228  108.207   4.3490  108.956   4.7573 -0.7493515 6.445617 
1 1 1    2   -8    3 f   68.212   2.0965   68.062   2.9374   68.362   2.9923 -0.3001709 4.193073 
1 1 1    2   -8    4 o  330.134   9.2352  331.080   13.098  329.189   13.023 1.891449 18.47035 
1 1 1    2   -8    5 o  192.020   5.5399  196.316   7.4092  187.724   8.2381 8.592300 11.07978 
1 1 1    2   -8    6 o  394.571   12.288  392.417   19.315  396.725   15.195 -4.308197 24.57548 
1 1 1    2   -8    7 o   52.626   2.2301   51.273   3.0527   53.979   3.2518 -2.706497 4.460173 
1 1 1    2   -8    8 o   50.923   2.0972   52.542   2.5985   49.303   3.2925 3.239056 4.194345 
1 1 1    2   -8    9 o  279.668   9.0770  280.884   13.767  278.453   11.834 2.431030 18.15410 
1 1 1    2   -8   10 o   49.838   2.1614   49.396   3.2606   50.280   2.8381 -0.8841858 4.322762 
1 1 1    2   -8   11 o  152.065   5.1897  152.604   7.1601  151.526   7.5144 1.077698 10.37943 
1 1 1    2   -8   12 o   49.660   1.9476   50.411   2.4103   48.909   3.0600 1.501591 3.895278 
1 1 1    2   -8   13 o   87.880   2.5915   89.139   3.5882   86.621   3.7400 2.518478 5.182921 
1 1 1    2   -8   14 o   30.722   2.6540   37.761   2.6189   23.682   4.6168 14.07961 5.307905 
1 1 1    2   -8   15 o   69.882   2.2661   68.694   3.1698   71.069   3.2394 -2.374870 4.532202 
1 1 1    2   -8   16 o   54.638   3.5335   78.315   3.4616   30.961   6.1612 47.35462 7.067073 
1 1 1    2   -8   17 o   49.289   2.4711   54.070   3.0104   44.507   3.9195 9.563145 4.942150 
1 1 1    2   -8   18 o   55.995   2.6170   56.366   3.3482   55.625   4.0229 0.7414131 5.233958 
1 1 1    2   -8   19 o   48.957   2.5395   46.891   3.4069   51.023   3.7668 -4.131508 5.078965 
1 1 1    2   -8   20 o   93.593   3.7718   94.036   4.6545   93.150   5.9366 0.8860550 7.543698 
1 1 1    2   -8   21 o   28.908   3.8469   24.888   5.5937   32.927   5.2825 -8.039532 7.693789 
1 1 1    2   -8   22 o   61.334   2.9022   61.504   3.6592   61.163   4.5056 0.3409004 5.804311 
1 1 1    2   -8   23 o   82.072   3.6559   89.821   4.3063   74.324   5.9092 15.49675 7.311785 
1 1 1    2   -8   24 o   13.912   4.1279   12.829   5.4336   14.996   6.2156 -2.166704 8.255744 
1 1 1    2   -8   25 o   37.962   3.4194   38.964   3.9422   36.959   5.5884 2.004913 6.838887 
1 1 1    2   -8   26 o   34.175   3.6294   37.007   4.0083   31.343   6.0518 5.663486 7.258802 
1 1 1    2   -8   27 o   44.953   3.3732   46.757   4.1989   43.150   5.2805 3.606155 6.746428 
1 1 1    2   -8   28 o   15.462   4.4759   12.421   5.4841   18.503   7.0753 -6.081342 8.951846 
1 1 1    2   -8   29 o   18.436   4.8560   14.789   6.0943   22.083   7.5620 -7.293949 9.712045 
1 1 1    2   -7    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -7    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -7    2 o  105.997   3.3192  103.625   4.9446  108.369   4.4294 -4.743164 6.638412 
1 1 1    2   -7    3 o  219.353   6.8706  218.972   9.2195  219.734   10.189 -0.7620697 13.74114 
1 1 1    2   -7    4 o  325.318   10.742  327.382   13.390  323.254   16.802 4.128235 21.48489 
1 1 1    2   -7    5 o  309.848   8.8847  308.174   12.834  311.522   12.289 -3.348236 17.76949 
1 1 1    2   -7    6 o  216.444   8.9941  216.444   8.9941  ?   ?       ?      ? 
1 1 1    2   -7    7 o   85.807   2.9559   84.167   4.0482   87.446   4.3082 -3.278793 5.911761 
1 1 1    2   -7    8 o  219.936   7.0676  213.669   8.8488  226.204   11.023 -12.53537 14.13527 
1 1 1    2   -7    9 o   96.692   3.2917   95.649   4.5503   97.736   4.7579 -2.087357 6.583469 
1 1 1    2   -7   10 o  194.012   6.1301  213.128   8.4319  174.896   8.9003 38.23140 12.26022 
1 1 1    2   -7   11 o  142.873   4.4698  140.614   5.9979  145.132   6.6288 -4.518372 8.939552 
1 1 1    2   -7   12 o  125.497   3.8194  129.300   4.7342  121.693   5.9949 7.606956 7.638795 
1 1 1    2   -7   13 f  108.921   3.5556  109.012   5.5320  108.829   4.4683 0.1830902 7.111168 
1 1 1    2   -7   14 o   61.935   2.1381   60.518   2.8922   63.353   3.1496 -2.834743 4.276102 
1 1 1    2   -7   15 o   82.318   2.6441   81.415   3.7979   83.222   3.6799 -1.806969 5.288200 
1 1 1    2   -7   16 o   88.131   2.9656   86.573   3.9857   89.689   4.3925 -3.115158 5.931237 
1 1 1    2   -7   17 o   26.418   3.2160   35.276   3.0969   17.561   5.6374 17.71528 6.431997 
1 1 1    2   -7   18 o  105.503   3.5664  107.595   4.6850  103.411   5.3785 4.184456 7.132866 
1 1 1    2   -7   19 o  131.696   4.4590  128.517   6.2557  134.874   6.3560 -6.356659 8.918087 
1 1 1    2   -7   20 f  101.254   3.9022  105.389   5.0168   97.118   5.9783 8.271164 7.804424 
1 1 1    2   -7   21 o   58.877   2.7938   58.877   3.7406   58.877   4.1507 0.5683899E-03 5.587519 
1 1 1    2   -7   22 o   46.323   2.8544   45.213   3.6512   47.432   4.3886 -2.219162 5.708847 
1 1 1    2   -7   23 o   22.039   4.2897   25.122   5.7845   18.957   6.3360 6.165289 8.579330 
1 1 1    2   -7   24 o   34.424   3.6070   38.041   4.1268   30.806   5.9171 7.234945 7.214027 
1 1 1    2   -7   25 f   53.729   3.0287   53.409   3.6243   54.050   4.8536 -0.6412506 6.057462 
1 1 1    2   -7   26 o   25.582   5.5641   28.085   8.5410   23.079   7.1335 5.005753 11.12817 
1 1 1    2   -7   27 o   36.473   5.1709   34.533   8.6180   38.414   5.7169 -3.880470 10.34180 
1 1 1    2   -7   28 o   17.135   5.1101   16.374   7.4568   17.897   6.9893 -1.522833 10.22023 
1 1 1    2   -7   29 o   15.345   4.9012   16.681   7.5685   14.008   6.2293 2.672855 9.802368 
1 1 1    2   -7   30 o   28.669   5.6055   31.480   6.0061   25.858   9.4664 5.621876 11.21097 
1 1 1    2   -6    0 o  113.268   3.4300  104.144   4.9178  122.393   4.7829 -18.24905 6.860082 
1 1 1    2   -6    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -6    2 o  356.114   15.202  356.114   15.202  ?   ?       ?      ? 
1 1 1    2   -6    3 o   29.681   1.4403   29.731   2.0171   29.630   2.0565 0.1006584 2.880558 
1 1 1    2   -6    4 o  386.818   15.500  386.818   15.500  ?   ?       ?      ? 
1 1 1    2   -6    5 o  144.764   4.2246  150.837   5.2351  138.690   6.6320 12.14668 8.449284 
1 1 1    2   -6    6 o  172.527   5.0010  175.693   6.9610  169.361   7.1823 6.332428 10.00200 
1 1 1    2   -6    7 o  294.463   12.142  294.463   12.142  ?   ?       ?      ? 
1 1 1    2   -6    8 o  130.124   3.5710  132.636   5.1873  127.611   4.9092 5.025055 7.142063 
1 1 1    2   -6    9 o  250.826   8.3881  269.215   11.849  232.437   11.876 36.77716 16.77612 
1 1 1    2   -6   10 o  136.564   4.2671  129.652   6.0367  143.475   6.0325 -13.82321 8.534158 
1 1 1    2   -6   11 o  176.266   5.8380  212.176   7.8040  140.356   8.6848 71.82001 11.67593 
1 1 1    2   -6   12 o  140.515   4.6763  144.101   6.7566  136.930   6.4669 7.170349 9.352669 
1 1 1    2   -6   13 o  120.164   3.9043  122.874   5.6032  117.455   5.4387 5.419014 7.808655 
1 1 1    2   -6   14 o   50.165   2.1695   49.709   3.2070   50.621   2.9228 -0.9111061 4.339080 
1 1 1    2   -6   15 o  115.149   3.9605  115.947   5.9244  114.352   5.2578 1.594826 7.921099 
1 1 1    2   -6   16 o   90.907   2.5645   89.617   3.5938   92.196   3.6595 -2.578110 5.129026 
1 1 1    2   -6   17 o  146.655   5.2636  152.696   7.3428  140.615   7.5436 12.08154 10.52723 
1 1 1    2   -6   18 o   93.169   3.0132   95.618   4.1940   90.721   4.3277 4.897293 6.026474 
1 1 1    2   -6   19 o  146.329   5.0583  145.811   6.5750  146.846   7.6886 -1.035477 10.11652 
1 1 1    2   -6   20 o   80.694   3.1082   81.954   4.1532   79.433   4.6255 2.521301 6.216490 
1 1 1    2   -6   21 o   16.490   4.2372   20.084   6.3941   12.896   5.5617 7.188856 8.474501 
1 1 1    2   -6   22 f   24.926   4.0749   21.199   6.2776   28.653   5.1972 -7.454533 8.149819 
1 1 1    2   -6   23 o   36.017   3.3484   39.032   3.9813   33.003   5.3848 6.029137 6.696813 
1 1 1    2   -6   24 o   25.190   4.2867   23.500   6.1514   26.879   5.9717 -3.378738 8.573334 
1 1 1    2   -6   25 o   12.891   4.0274   14.371   6.0435   11.412   5.3251 2.959412 8.054873 
1 1 1    2   -6   26 o   16.851   4.5759   17.072   6.4433   16.630   6.4991 0.4414597 9.151756 
1 1 1    2   -6   27 o   16.017   4.7693   15.700   5.9210   16.333   7.4785 -0.6325455 9.538647 
1 1 1    2   -6   28 o   62.468   3.0805   62.811   3.8179   62.125   4.8354 0.6861687 6.160967 
1 1 1    2   -6   29 o   48.714   4.3165   48.677   6.7838   48.751   5.3394 -0.7348251E-01 8.633026 
1 1 1    2   -6   30 f   35.101   5.4419   30.516   9.3430   39.686   5.5828 -9.169947 10.88389 
1 1 1    2   -5    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -5    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -5    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -5    3 o  242.280   7.8897  244.249   9.9504  240.311   12.247 3.937912 15.77944 
1 1 1    2   -5    4 o  225.426   6.0577  219.509   8.5069  231.343   8.6264 -11.83441 12.11536 
1 1 1    2   -5    5 o  201.873   7.3180  201.873   7.3180  ?   ?       ?      ? 
1 1 1    2   -5    6 o  217.829   6.2138  217.918   8.4845  217.740   9.0806 0.1773224 12.42757 
1 1 1    2   -5    7 o  115.168   3.3245  118.393   4.6439  111.944   4.7584 6.449013 6.648991 
1 1 1    2   -5    8 o  300.867   13.160  300.867   13.160  ?   ?       ?      ? 
1 1 1    2   -5    9 o  111.288   3.2201  115.213   4.2594  107.363   4.8304 7.850166 6.440125 
1 1 1    2   -5   10 o   33.800   1.7590   30.323   2.5482   37.278   2.4254 -6.954950 3.517940 
1 1 1    2   -5   11 o   83.650   2.8755   94.979   3.7964   72.321   4.3198 22.65735 5.750926 
1 1 1    2   -5   12 o  172.175   7.1348  172.175   7.1348  ?   ?       ?      ? 
1 1 1    2   -5   13 o   99.473   4.5685   99.473   4.5685  ?   ?       ?      ? 
1 1 1    2   -5   14 o  120.431   3.4176  119.377   4.9230  121.485   4.7419 -2.107841 6.835295 
1 1 1    2   -5   15 o  120.916   3.5315  118.494   4.9352  123.339   5.0528 -4.845116 7.063065 
1 1 1    2   -5   16 o  127.698   4.1684  128.148   6.4565  127.248   5.2742 0.9006195 8.336886 
1 1 1    2   -5   17 o  105.764   3.4440  109.655   4.9755  101.873   4.7635 7.782028 6.888093 
1 1 1    2   -5   18 o   18.525   3.6002   17.463   5.0285   19.586   5.1537 -2.123320 7.200392 
1 1 1    2   -5   19 o   92.397   3.1844   93.737   4.7246   91.057   4.2709 2.680283 6.368870 
1 1 1    2   -5   20 f   98.086   3.4771   99.264   5.0036   96.908   4.8295 2.356293 6.954134 
1 1 1    2   -5   21 o   81.744   3.2371   83.160   4.4079   80.327   4.7419 2.832779 6.474153 
1 1 1    2   -5   22 o   28.549   3.8830   26.373   5.9856   30.725   4.9480 -4.352329 7.765968 
1 1 1    2   -5   23 o   46.758   3.1296   49.867   3.7359   43.649   5.0221 6.218834 6.259268 
1 1 1    2   -5   24 o   40.744   2.9495   37.256   4.0873   44.232   4.2535 -6.975704 5.899026 
1 1 1    2   -5   25 o   44.484   3.1653   47.134   3.9332   41.833   4.9605 5.301247 6.330651 
1 1 1    2   -5   26 f   32.996   3.7556   37.156   4.2359   28.837   6.2028 8.318953 7.511168 
1 1 1    2   -5   27 o   25.367   4.7154   23.724   6.1095   27.011   7.1843 -3.286654 9.430840 
1 1 1    2   -5   28 o   39.154   4.7307   37.104   8.0379   41.203   4.9911 -4.098476 9.461438 
1 1 1    2   -5   29 o   33.132   3.9559   28.200   6.0197   38.064   5.1340 -9.863878 7.911715 
1 1 1    2   -5   30 o   12.887   4.0902   13.694   5.9434   12.081   5.6209 1.612715 8.180368 
1 1 1    2   -5   31 o   30.646   5.9361   29.867   9.4764   31.425   7.1517 -1.558048 11.87217 
1 1 1    2   -4    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -4    3 o  115.154   3.4075  117.460   4.6249  112.848   5.0055 4.611732 6.815052 
1 1 1    2   -4    4 o  102.442   3.0037  103.678   4.2258  101.207   4.2698 2.470596 6.007350 
1 1 1    2   -4    5 o  213.990   5.6846  213.758   8.2891  214.221   7.7815 -0.4634094 11.36926 
1 1 1    2   -4    6 o  248.355   7.2356  266.422   10.224  230.289   10.241 36.13293 14.47123 
1 1 1    2   -4    7 o  362.873   13.669  362.873   13.669  ?   ?       ?      ? 
1 1 1    2   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -4    9 f  391.560   11.424  391.242   16.280  391.878   16.030 -0.6358948 22.84723 
1 1 1    2   -4   10 o  143.450   4.7316  171.634   6.4986  115.266   6.8789 56.36727 9.463161 
1 1 1    2   -4   11 o  395.027   18.779  395.027   18.779  ?   ?       ?      ? 
1 1 1    2   -4   12 o  173.286   5.4394  164.612   7.4660  181.960   7.9124 -17.34795 10.87874 
1 1 1    2   -4   13 o  205.439   6.1505  212.696   8.6132  198.182   8.7823 14.51372 12.30107 
1 1 1    2   -4   14 o  171.362   5.2442  171.693   7.2517  171.031   7.5774 0.6619263 10.48832 
1 1 1    2   -4   15 o  109.441   3.3180  102.273   4.4300  116.608   4.9407 -14.33452 6.635902 
1 1 1    2   -4   16 o   59.971   2.1455   61.529   2.9158   58.412   3.1482 3.117046 4.291094 
1 1 1    2   -4   17 o  123.843   4.1160  123.083   6.3430  124.602   5.2472 -1.519096 8.232080 
1 1 1    2   -4   18 o   89.227   2.9830   87.765   4.4530   90.689   3.9706 -2.924217 5.966087 
1 1 1    2   -4   19 o  131.069   4.3992  132.640   5.9620  129.498   6.4706 3.142731 8.798471 
1 1 1    2   -4   20 o  101.080   3.4546   99.177   4.5755  102.984   5.1771 -3.807655 6.909259 
1 1 1    2   -4   21 o   37.362   2.9627   35.543   4.4773   39.182   3.8814 -3.639690 5.925443 
1 1 1    2   -4   22 o   79.324   4.2507   79.324   4.2507  ?   ?       ?      ? 
1 1 1    2   -4   23 o   65.890   3.0212   66.574   3.9908   65.205   4.5371 1.369186 6.042483 
1 1 1    2   -4   24 o   32.627   3.2041   30.000   4.2779   35.254   4.7712 -5.253384 6.408179 
1 1 1    2   -4   25 o   25.014   4.0195   27.774   4.5815   22.254   6.6059 5.520180 8.039091 
1 1 1    2   -4   26 o   49.704   3.1157   41.846   4.3276   57.562   4.4836 -15.71554 6.231433 
1 1 1    2   -4   27 o   17.256   4.5243   19.870   6.6406   14.642   6.1466 5.227584 9.048664 
1 1 1    2   -4   28 o   44.384   3.2094   46.789   3.7621   41.979   5.2007 4.810253 6.418727 
1 1 1    2   -4   29 o   20.386   4.5910   23.485   6.2045   17.286   6.7686 6.199100 9.182030 
1 1 1    2   -4   30 o   36.706   5.2939   32.805   9.1309   40.607   5.3599 -7.802086 10.58785 
1 1 1    2   -4   31 o   12.354   3.9821   12.073   5.4872   12.634   5.7724 -0.5604391 7.964281 
1 1 1    2   -3    0 o   51.869   1.9226   50.849   2.5716   52.889   2.8588 -2.039608 3.845259 
1 1 1    2   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -3    3 o  127.337   3.3172  123.570   4.8140  131.105   4.5650 -7.535149 6.634312 
1 1 1    2   -3    4 o  218.202   5.9419  217.462   7.6537  218.943   9.0908 -1.481430 11.88373 
1 1 1    2   -3    5 o  123.054   3.6921  130.808   4.7746  115.300   5.6329 15.50838 7.384198 
1 1 1    2   -3    6 o  293.286   9.6291  288.984   13.967  297.588   13.259 -8.603699 19.25812 
1 1 1    2   -3    7 o  128.356   4.0793  144.647   5.6811  112.065   5.8555 32.58268 8.158549 
1 1 1    2   -3    8 o  137.428   4.3586  160.824   5.5780  114.032   6.6989 46.79251 8.717225 
1 1 1    2   -3    9 o  183.742   6.6810  183.742   6.6810  ?   ?       ?      ? 
1 1 1    2   -3   10 o  391.543   19.332  391.543   19.332  ?   ?       ?      ? 
1 1 1    2   -3   11 o   99.400   3.1292   95.188   4.4559  103.611   4.3945 -8.423035 6.258331 
1 1 1    2   -3   12 o   93.616   3.2430   95.850   4.5155   91.383   4.6561 4.466835 6.486072 
1 1 1    2   -3   13 o  155.510   4.4420  155.188   6.0599  155.831   6.4963 -0.6429138 8.883924 
1 1 1    2   -3   14 o  141.721   4.7277  148.840   6.9560  134.601   6.4047 14.23952 9.455466 
1 1 1    2   -3   15 o  148.192   4.2207  145.206   5.9667  151.178   5.9712 -5.971786 8.441330 
1 1 1    2   -3   16 f  102.291   2.9082  101.126   4.1782  103.456   4.0465 -2.330498 5.816466 
1 1 1    2   -3   17 o  272.871   7.6707  278.912   10.363  266.829   11.312 12.08307 15.34131 
1 1 1    2   -3   18 o  104.193   2.9908  106.155   4.0603  102.230   4.3925 3.925247 5.981619 
1 1 1    2   -3   19 o  110.916   3.3664  112.010   4.3978  109.822   5.0981 2.188568 6.732847 
1 1 1    2   -3   20 o  151.257   5.2841  167.714   6.0378  134.801   8.6736 32.91302 10.56821 
1 1 1    2   -3   21 o  144.587   4.6018  145.467   6.1311  143.706   6.8642 1.760529 9.203640 
1 1 1    2   -3   22 o  131.113   4.4585  116.090   5.9637  146.135   6.6293 -30.04541 8.917049 
1 1 1    2   -3   23 o   74.003   3.1498   72.796   4.2476   75.210   4.6523 -2.414658 6.299668 
1 1 1    2   -3   24 f   58.943   2.7805   57.873   3.3127   60.012   4.4667 -2.138874 5.561051 
1 1 1    2   -3   25 o   30.055   3.4602   31.983   3.9399   28.128   5.6893 3.854918 6.920366 
1 1 1    2   -3   26 o   36.407   3.4626   16.299   6.1068   56.514   3.2657 -40.21482 6.925172 
1 1 1    2   -3   27 o   86.361   3.6745   89.310   4.0730   83.412   6.1170 5.897972 7.348994 
1 1 1    2   -3   28 f   71.415   3.5124   69.219   4.0091   73.611   5.7683 -4.392075 7.024709 
1 1 1    2   -3   29 o   41.126   4.0740   38.745   6.4520   43.508   4.9762 -4.763035 8.148022 
1 1 1    2   -3   30 o   21.166   4.8447   18.092   6.4628   24.240   7.2191 -6.148026 9.689308 
1 1 1    2   -3   31 o   17.513   5.0034   16.464   7.3125   18.562   6.8310 -2.097807 10.00675 
1 1 1    2   -3   32 o   19.560   4.9116   19.988   6.8086   19.131   7.0809 0.8566303 9.823277 
1 1 1    2   -2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -2    4 o  138.712   3.7189  135.746   5.1869  141.678   5.3307 -5.931961 7.437763 
1 1 1    2   -2    5 o  180.364   4.8147  183.592   6.3536  177.137   7.2360 6.454590 9.629498 
1 1 1    2   -2    6 o  150.161   4.0090  149.168   5.6251  151.154   5.7138 -1.986038 8.018018 
1 1 1    2   -2    7 o  250.330   11.217  250.330   11.217  ?   ?       ?      ? 
1 1 1    2   -2    8 o  150.961   4.1688  154.854   5.5046  147.068   6.2621 7.785477 8.337539 
1 1 1    2   -2    9 o  390.810   16.289  390.810   16.289  ?   ?       ?      ? 
1 1 1    2   -2   10 o  198.304   6.5791  211.172   9.7687  185.437   8.8153 25.73430 13.15813 
1 1 1    2   -2   11 o  331.759   10.586  338.889   14.713  324.630   15.224 14.25970 21.17134 
1 1 1    2   -2   12 o   95.766   2.9659   99.154   4.0716   92.378   4.3138 6.776779 5.931850 
1 1 1    2   -2   13 o  217.254   8.6006  217.254   8.6006  ?   ?       ?      ? 
1 1 1    2   -2   14 o  146.996   4.6954  159.629   5.9979  134.363   7.2257 25.26584 9.390705 
1 1 1    2   -2   15 o   99.849   3.0332  100.604   3.8151   99.094   4.7165 1.510376 6.066355 
1 1 1    2   -2   16 f  232.978   6.8289  229.143   9.3902  236.812   9.9176 -7.669296 13.65778 
1 1 1    2   -2   17 o   54.220   2.3575   57.221   2.9416   51.218   3.6849 6.002861 4.714976 
1 1 1    2   -2   18 o   15.141   3.3825   11.753   4.5543   18.530   5.0023 -6.776890 6.764960 
1 1 1    2   -2   19 o   40.065   2.1459   37.271   3.0595   42.859   3.0098 -5.588444 4.291781 
1 1 1    2   -2   20 o   40.341   2.5945   30.225   4.0106   50.457   3.2926 -20.23170 5.189079 
1 1 1    2   -2   21 o  111.272   3.5481  112.115   5.7259  110.429   4.1916 1.685524 7.096131 
1 1 1    2   -2   22 o  133.930   4.3388  137.368   5.6047  130.492   6.6249 6.875595 8.677674 
1 1 1    2   -2   23 o   43.135   2.9118   33.886   4.1156   52.385   4.1201 -18.49856 5.823508 
1 1 1    2   -2   24 o   78.579   3.3890   82.950   4.3987   74.208   5.1567 8.742020 6.777943 
1 1 1    2   -2   25 o   45.615   2.9564   45.515   3.8234   45.716   4.5102 -0.2005119 5.912722 
1 1 1    2   -2   26 o   15.896   4.3232   13.997   6.0415   17.794   6.1856 -3.796727 8.646441 
1 1 1    2   -2   27 o   18.862   4.2853   20.602   5.7424   17.123   6.3624 3.478834 8.570662 
1 1 1    2   -2   28 o   48.041   4.0320   20.891   6.7261   75.191   4.4484 -54.30041 8.064084 
1 1 1    2   -2   29 o   59.892   2.8961   61.607   3.6293   58.178   4.5142 3.429260 5.792238 
1 1 1    2   -2   30 o   27.839   3.8259   12.987   5.6740   42.690   5.1338 -29.70363 7.651838 
1 1 1    2   -2   31 o   66.924   3.3352   70.284   3.9940   63.564   5.3424 6.720638 6.670346 
1 1 1    2   -2   32 o   24.927   5.8379   26.828   8.5485   23.026   7.9529 3.802269 11.67581 
1 1 1    2   -1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -1    1 o  109.486   2.6796  107.343   3.8093  111.629   3.7696 -4.285744 5.359162 
1 1 1    2   -1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   -1    5 o   95.716   2.7667   91.906   3.8878   99.527   3.9374 -7.620827 5.533375 
1 1 1    2   -1    6 o   62.792   1.8060   61.387   2.4678   64.196   2.6376 -2.809948 3.612017 
1 1 1    2   -1    7 o  196.429   7.1132  ?   ?   196.429   7.1132      ?      ? 
1 1 1    2   -1    8 o  146.930   3.9030  144.115   5.7333  149.746   5.2975 -5.630569 7.806080 
1 1 1    2   -1    9 f  148.624   4.0925  153.691   5.5174  143.557   6.0459 10.13438 8.184978 
1 1 1    2   -1   10 o  311.152   12.289  311.152   12.289  ?   ?       ?      ? 
1 1 1    2   -1   11 o  119.105   3.6435  120.090   5.2266  118.121   5.0775 1.968475 7.286900 
1 1 1    2   -1   12 o  432.091   22.079  432.091   22.079  ?   ?       ?      ? 
1 1 1    2   -1   13 o  241.019   9.7856  241.019   9.7856  ?   ?       ?      ? 
1 1 1    2   -1   14 o  120.394   3.8596  124.188   5.0708  116.600   5.8202 7.588112 7.719266 
1 1 1    2   -1   15 o   90.289   2.7469   89.625   3.8450   90.953   3.9240 -1.328300 5.493813 
1 1 1    2   -1   16 o   79.763   3.3001   49.746   4.9261  109.781   4.3926 -60.03506 6.600123 
1 1 1    2   -1   17 o  235.697   6.7158  242.668   9.0360  228.727   9.9378 13.94022 13.43164 
1 1 1    2   -1   18 o  132.468   3.6209  133.409   5.0258  131.527   5.2140 1.881973 7.241802 
1 1 1    2   -1   19 o   84.108   2.8335   73.449   4.2238   94.767   3.7780 -21.31736 5.666956 
1 1 1    2   -1   20 o   44.931   2.3572   47.132   3.1717   42.730   3.4880 4.401638 4.714408 
1 1 1    2   -1   21 o   60.842   2.3411   62.762   3.4214   58.921   3.1965 3.841000 4.682270 
1 1 1    2   -1   22 o   39.789   3.3258   16.044   6.0545   63.535   2.7542 -47.49097 6.651503 
1 1 1    2   -1   23 o   77.669   4.1077   77.669   4.1077  ?   ?       ?      ? 
1 1 1    2   -1   24 o   19.189   5.6345   19.189   5.6345  ?   ?       ?      ? 
1 1 1    2   -1   25 o   72.700   3.8485   72.700   3.8485  ?   ?       ?      ? 
1 1 1    2   -1   26 o   14.986   5.7417   14.986   5.7417  ?   ?       ?      ? 
1 1 1    2   -1   27 o   51.924   3.0882   52.498   3.7738   51.351   4.8895 1.147251 6.176479 
1 1 1    2   -1   28 o   74.855   3.6626   75.498   4.7640   74.213   5.5644 1.285233 7.325144 
1 1 1    2   -1   29 o   16.855   4.4519   14.118   5.7985   19.591   6.7569 -5.473193 8.903822 
1 1 1    2   -1   30 o   20.037   4.8023   20.985   6.3912   19.090   7.1694 1.895081 9.604527 
1 1 1    2   -1   31 o   19.191   4.5353   11.791   5.4096   26.592   7.2809 -14.80083 9.070578 
1 1 1    2   -1   32 o   36.268   4.1495   37.726   4.7101   34.809   6.8330 2.917168 8.299028 
1 1 1    2   -1   33 o   17.249   5.5746   16.318   7.4043   18.179   8.3356 -1.860638 11.14928 
1 1 1    2    0    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    1 o  144.042   4.1890  142.426   6.5345  145.659   5.2431 -3.233582 8.377956 
1 1 1    2    0    2 o   43.628   2.1581   43.628   2.1581  ?   ?       ?      ? 
1 1 1    2    0    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    4 o  157.818   4.0358  161.011   5.5615  154.625   5.8498 6.385605 8.071565 
1 1 1    2    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    6 o  114.866   3.1307  118.528   3.9871  111.204   4.8280 7.323837 6.261477 
1 1 1    2    0    7 o   95.505   2.7600   97.071   3.7803   93.938   4.0225 3.133026 5.520098 
1 1 1    2    0    8 o  216.342   8.4579  216.342   8.4579  ?   ?       ?      ? 
1 1 1    2    0    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   10 o  107.910   3.3402  102.800   4.7027  113.021   4.7446 -10.22039 6.680310 
1 1 1    2    0   11 f  284.076   7.6608  284.385   10.227  283.767   11.409 0.6179810 15.32165 
1 1 1    2    0   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   14 o  100.672   3.0597  100.553   4.3293  100.790   4.3249 -0.2373276 6.119464 
1 1 1    2    0   15 o   30.755   2.7035   19.985   4.5669   41.525   2.8947 -21.53998 5.407014 
1 1 1    2    0   16 o   51.186   2.0017   47.782   2.8207   54.590   2.8408 -6.807888 4.003351 
1 1 1    2    0   17 f   59.026   2.3837   49.531   3.4883   68.520   3.2495 -18.98890 4.767370 
1 1 1    2    0   18 o   83.682   2.7763   84.332   3.6781   83.032   4.1597 1.300262 5.552592 
1 1 1    2    0   19 o   42.063   2.1691   36.779   3.3217   47.348   2.7903 -10.56884 4.338140 
1 1 1    2    0   20 o   34.027   2.3475   35.496   3.1149   32.558   3.5130 2.937458 4.695015 
1 1 1    2    0   21 o   20.637   3.3142   13.061   5.1343   28.213   4.1921 -15.15203 6.628323 
1 1 1    2    0   22 o  180.003   5.4009  172.838   8.4744  187.167   6.6980 -14.32904 10.80180 
1 1 1    2    0   23 o   73.830   3.2182   74.471   4.3654   73.190   4.7297 1.280891 6.436385 
1 1 1    2    0   24 o   85.622   3.2876   80.220   4.5004   91.024   4.7938 -10.80430 6.575245 
1 1 1    2    0   25 o  127.970   6.2307  127.970   6.2307  ?   ?       ?      ? 
1 1 1    2    0   26 o   28.301   3.2743   11.412   4.9528   45.190   4.2841 -33.77837 6.548568 
1 1 1    2    0   27 o   48.321   3.0066   47.306   3.6857   49.335   4.7512 -2.029194 6.013175 
1 1 1    2    0   28 o   59.031   3.2201   60.215   3.7337   57.846   5.2475 2.368454 6.440196 
1 1 1    2    0   29 o   25.315   4.4225   19.944   6.0352   30.685   6.4661 -10.74160 8.844980 
1 1 1    2    0   30 o   60.373   3.2647   58.919   4.1512   61.827   5.0398 -2.907341 6.529363 
1 1 1    2    0   31 o   30.252   4.7091   36.555   6.0074   23.948   7.2536 12.60789 9.418276 
1 1 1    2    0   32 o   19.376   4.6809   11.543   5.3210   27.209   7.7026 -15.66543 9.361798 
1 1 1    2    0   33 f   16.623   5.3025   13.043   5.7272   20.204   8.9254 -7.161094 10.60491 
1 1 1    2    1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    2 o   37.664   1.3699   36.434   1.6751   38.895   2.1681 -2.461246 2.739817 
1 1 1    2    1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    5 o  217.650   10.286  217.650   10.286  ?   ?       ?      ? 
1 1 1    2    1    6 f  288.113   9.5792  279.854   13.108  296.372   13.972 -16.51837 19.15835 
1 1 1    2    1    7 o  208.680   5.3080  212.826   7.3945  204.534   7.6170 8.291779 10.61592 
1 1 1    2    1    8 o  189.464   6.5098  123.973   10.832  254.955   7.2231 -130.9816 13.01956 
1 1 1    2    1    9 f  248.234   6.6657  255.929   9.1318  240.538   9.7127 15.39188 13.33135 
1 1 1    2    1   10 o  204.660   8.0177  273.665   10.726  135.654   11.920 138.0102 16.03549 
1 1 1    2    1   11 o   21.612   2.0958   8.6491   3.5530   34.574   2.2237 -25.92536 4.191516 
1 1 1    2    1   12 o  192.089   8.3625  192.089   8.3625  ?   ?       ?      ? 
1 1 1    2    1   13 o  305.932   8.4398  300.408   11.773  311.457   12.096 -11.04886 16.87961 
1 1 1    2    1   14 o  257.840   9.9924  257.840   9.9924  ?   ?       ?      ? 
1 1 1    2    1   15 o  225.277   8.3525  157.672   11.982  292.883   11.640 -135.2114 16.70496 
1 1 1    2    1   16 o  163.016   4.8171  158.489   7.1772  167.544   6.4269 -9.055099 9.634173 
1 1 1    2    1   17 o   67.626   2.6667   71.867   3.0055   63.386   4.4060 8.481316 5.333488 
1 1 1    2    1   18 o  108.154   6.7417   38.629   12.151  177.679   5.8442 -139.0497 13.48339 
1 1 1    2    1   19 o   52.342   2.3762   64.861   2.8811   39.823   3.7796 25.03780 4.752460 
1 1 1    2    1   20 o   61.291   2.2878   63.497   3.0988   59.084   3.3664 4.412651 4.575502 
1 1 1    2    1   21 o  121.092   3.7697  122.390   5.4618  119.795   5.1972 2.594894 7.539330 
1 1 1    2    1   22 o   45.882   3.1799   25.447   5.4391   66.317   3.2962 -40.86995 6.359874 
1 1 1    2    1   23 o   90.836   3.0893   89.622   4.2683   92.051   4.4673 -2.428726 6.178577 
1 1 1    2    1   24 o   40.367   2.7374   40.221   3.4840   40.513   4.2231 -0.2919273 5.474769 
1 1 1    2    1   25 o   19.809   4.0856   12.984   5.2304   26.633   6.2779 -13.64912 8.171239 
1 1 1    2    1   26 o   18.307   4.4300   17.467   5.8606   19.147   6.6447 -1.679262 8.859927 
1 1 1    2    1   27 o   35.612   3.2223   38.780   3.6395   32.444   5.3185 6.336380 6.444537 
1 1 1    2    1   28 o   40.042   2.9929   38.948   3.9380   41.135   4.5082 -2.186581 5.985900 
1 1 1    2    1   29 o   31.087   3.7089   12.820   5.3953   49.355   5.0906 -36.53468 7.417824 
1 1 1    2    1   30 o   15.589   4.4947   13.736   5.7377   17.441   6.9201 -3.704733 8.989344 
1 1 1    2    1   31 o   13.113   4.0284   12.589   5.4992   13.638   5.8883 -1.048802 8.056881 
1 1 1    2    1   32 o   30.249   4.4194   28.422   5.8066   32.077   6.6638 -3.654938 8.838763 
1 1 1    2    1   33 o   13.909   4.1852   13.028   5.5529   14.790   6.2632 -1.762387 8.370331 
1 1 1    2    2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    5 o   93.869   2.7310   98.465   3.6431   89.274   4.0696 9.190758 5.462038 
1 1 1    2    2    6 o   35.810   2.3472   35.810   2.3472  ?   ?       ?      ? 
1 1 1    2    2    7 o   49.626   3.1506   79.391   2.9267   19.860   5.5802 59.53102 6.301121 
1 1 1    2    2    8 o  136.512   5.0485  ?   ?   136.512   5.0485      ?      ? 
1 1 1    2    2    9 o  168.151   4.6307  176.469   6.5129  159.832   6.5844 16.63687 9.261336 
1 1 1    2    2   10 o  175.792   5.5648  135.281   8.8015  216.304   6.8119 -81.02324 11.12958 
1 1 1    2    2   11 o   58.299   2.2157   73.775   2.7257   42.824   3.4940 30.95133 4.431417 
1 1 1    2    2   12 o  261.299   10.345  261.299   10.345  ?   ?       ?      ? 
1 1 1    2    2   13 o  124.310   3.7827  128.482   4.9194  120.137   5.7475 8.344574 7.565343 
1 1 1    2    2   14 o  281.460   12.582  281.460   12.582  ?   ?       ?      ? 
1 1 1    2    2   15 o  138.603   4.5972  170.928   5.6558  106.277   7.2490 64.65125 9.194368 
1 1 1    2    2   16 o  105.145   3.1564  100.986   4.4182  109.304   4.5089 -8.318909 6.312754 
1 1 1    2    2   17 o   50.901   2.1062   49.412   3.0913   52.389   2.8614 -2.977093 4.212373 
1 1 1    2    2   18 o  107.559   3.2642  105.861   4.5364  109.258   4.6949 -3.397125 6.528459 
1 1 1    2    2   19 o  141.794   3.8438  140.781   5.3889  142.807   5.4825 -2.026779 7.687572 
1 1 1    2    2   20 o  124.373   3.7765  127.019   5.1126  121.727   5.5595 5.291626 7.552986 
1 1 1    2    2   21 f  160.559   4.6642  162.255   6.5788  158.863   6.6135 3.392746 9.328379 
1 1 1    2    2   22 o   29.605   2.9060   30.289   4.0114   28.922   4.2058 1.367655 5.812063 
1 1 1    2    2   23 o   17.661   5.6984   17.661   5.6984  ?   ?       ?      ? 
1 1 1    2    2   24 o   86.050   5.6854   32.713   9.9210  139.388   5.5559 -106.6748 11.37076 
1 1 1    2    2   25 o   36.202   3.2443   28.972   4.5999   43.432   4.5764 -14.46014 6.488638 
1 1 1    2    2   26 o   62.778   3.7676   62.778   3.7676  ?   ?       ?      ? 
1 1 1    2    2   27 o   41.276   3.1660   40.720   4.1520   41.831   4.7809 -1.110874 6.332098 
1 1 1    2    2   28 o   43.170   3.1403   43.333   3.8398   43.006   4.9702 0.3264618 6.280697 
1 1 1    2    2   29 o   25.706   4.6391   24.407   6.8913   27.005   6.2125 -2.598452 9.278220 
1 1 1    2    2   30 o   23.502   4.2759   13.771   5.7036   33.234   6.3720 -19.46298 8.551828 
1 1 1    2    2   31 o   21.848   4.7106   22.292   6.0148   21.405   7.2512 0.8869667 9.421110 
1 1 1    2    2   32 o   12.953   3.9290   9.9267   4.7517   15.979   6.2587 -6.052007 7.858085 
1 1 1    2    2   33 o   17.190   4.6025   19.054   6.6434   15.327   6.3717 3.727473 9.205050 
1 1 1    2    2   34 o   50.244   3.2447   51.837   4.3343   48.652   4.8297 3.185055 6.489358 
1 1 1    2    3    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3    1 o   80.349   3.0798   80.349   3.0798  ?   ?       ?      ? 
1 1 1    2    3    2 o   79.918   2.4476   80.359   3.3331   79.477   3.5851 0.8824692 4.895141 
1 1 1    2    3    3 f  159.689   5.9721  159.689   5.9721  ?   ?       ?      ? 
1 1 1    2    3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3    5 o   93.301   2.6086   91.203   3.7440   95.399   3.6334 -4.195862 5.217232 
1 1 1    2    3    6 o   93.869   2.7602   82.515   4.2354  105.223   3.5406 -22.70757 5.520367 
1 1 1    2    3    7 o  117.222   7.4656  199.705   6.5579   34.739   13.414 164.9664 14.93124 
1 1 1    2    3    8 o   91.508   5.5410   30.727   10.460  152.289   3.6615 -121.5621 11.08207 
1 1 1    2    3    9 o  115.480   3.7373  125.842   4.9248  105.117   5.6227 20.72517 7.474519 
1 1 1    2    3   10 o   79.063   2.6588   75.215   3.8160   82.912   3.7033 -7.696335 5.317557 
1 1 1    2    3   11 f  124.146   3.6210  125.939   4.9344  122.354   5.3008 3.584488 7.242020 
1 1 1    2    3   12 o   34.315   3.9385   34.315   3.9385  ?   ?       ?      ? 
1 1 1    2    3   13 o  359.215   15.658  359.215   15.658  ?   ?       ?      ? 
1 1 1    2    3   14 o   85.133   4.3195   47.458   6.9941  122.809   5.0711 -75.35121 8.639074 
1 1 1    2    3   15 o   79.883   4.7685  124.172   4.5596   35.595   8.3764 88.57676 9.536934 
1 1 1    2    3   16 o  162.321   5.2701  190.663   7.0328  133.979   7.8510 56.68498 10.54029 
1 1 1    2    3   17 o   86.629   5.6497   28.438   10.072  144.819   5.1217 -116.3807 11.29931 
1 1 1    2    3   18 o   55.001   2.3042   55.142   3.4447   54.860   3.0611 0.2815704 4.608329 
1 1 1    2    3   19 o  167.263   5.1297  172.439   6.9805  162.087   7.5186 10.35190 10.25947 
1 1 1    2    3   20 o  129.454   3.6083  132.013   4.8920  126.895   5.3053 5.118347 7.216504 
1 1 1    2    3   21 o   77.734   2.6132   79.566   3.7562   75.902   3.6341 3.664734 5.226456 
1 1 1    2    3   22 o  126.195   4.1693  124.827   6.0337  127.562   5.7557 -2.734665 8.338668 
1 1 1    2    3   23 o  134.240   5.3682  150.839   5.8813  117.641   8.9822 33.19775 10.73638 
1 1 1    2    3   24 o  141.650   5.2903  148.435   6.1544  134.865   8.6065 13.57016 10.58054 
1 1 1    2    3   25 o  121.119   3.6815  119.551   5.6845  122.688   4.6798 -3.137253 7.363044 
1 1 1    2    3   26 o   56.319   2.7909   53.670   3.6690   58.969   4.2066 -5.298565 5.581860 
1 1 1    2    3   27 o   64.697   2.5399   63.794   3.9611   65.601   3.1802 -1.807213 5.079770 
1 1 1    2    3   28 o   38.820   3.1088   38.532   3.9893   39.107   4.7690 -0.5755081 6.217603 
1 1 1    2    3   29 o   43.184   3.3197   47.746   4.3494   38.622   5.0164 9.124737 6.639393 
1 1 1    2    3   30 o   16.300   4.6422   16.975   6.8025   15.625   6.3187 1.350120 9.284383 
1 1 1    2    3   31 o   12.254   3.8824   12.724   5.6100   11.783   5.3685 0.9410868 7.764852 
1 1 1    2    3   32 o   24.612   4.1756   16.026   6.5086   33.198   5.2325 -17.17125 8.351114 
1 1 1    2    3   33 o   12.131   3.8707   12.667   5.5846   11.595   5.3610 1.072034 7.741367 
1 1 1    2    3   34 o   24.261   4.7379   22.417   6.4990   26.106   6.8960 -3.688677 9.475833 
1 1 1    2    4    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    6 o  157.355   4.0935  159.065   5.8976  155.645   5.6786 3.420563 8.187066 
1 1 1    2    4    7 o  211.856   6.8542  183.423   9.0847  240.290   10.266 -56.86739 13.70842 
1 1 1    2    4    8 f  127.966   5.5429  190.137   4.8348   65.795   9.9759 124.3415 11.08575 
1 1 1    2    4    9 o  106.857   3.6655  141.052   4.2567   72.662   5.9685 68.39005 7.330932 
1 1 1    2    4   10 o  156.122   4.3376  157.762   6.3139  154.482   5.9493 3.279617 8.675256 
1 1 1    2    4   11 o  323.632   9.9652  314.032   13.479  333.232   14.681 -19.19992 19.93032 
1 1 1    2    4   12 o  128.918   6.1141  ?   ?   128.918   6.1141      ?      ? 
1 1 1    2    4   13 o  286.350   13.851  286.350   13.851  ?   ?       ?      ? 
1 1 1    2    4   14 o   66.909   2.5593   70.480   3.1439   63.338   4.0392 7.141598 5.118578 
1 1 1    2    4   15 o   62.242   3.7789   96.208   3.4938   28.276   6.7019 67.93178 7.557874 
1 1 1    2    4   16 o  128.058   5.7136   74.764   9.1436  181.352   6.8537 -106.5878 11.42712 
1 1 1    2    4   17 o   99.156   3.0922  102.843   3.9333   95.468   4.7725 7.374199 6.184413 
1 1 1    2    4   18 o  122.547   3.7819  108.339   5.5149  136.756   5.1766 -28.41721 7.563797 
1 1 1    2    4   19 o   40.272   3.1456   15.584   5.6529   64.961   2.7611 -49.37668 6.291167 
1 1 1    2    4   20 o   58.610   2.2942   57.402   3.0703   59.818   3.4098 -2.416359 4.588463 
1 1 1    2    4   21 o   55.604   3.2156   55.604   3.2156  ?   ?       ?      ? 
1 1 1    2    4   22 f   17.792   3.8003   13.816   5.3958   21.767   5.3530 -7.951599 7.600574 
1 1 1    2    4   23 o   47.086   3.7424   19.556   6.4130   74.616   3.8597 -55.05982 7.484892 
1 1 1    2    4   24 o   31.176   3.4315   14.657   5.6497   47.695   3.8964 -33.03854 6.863061 
1 1 1    2    4   25 o   51.325   2.6837   48.709   4.3712   53.941   3.1148 -5.232094 5.367479 
1 1 1    2    4   26 o   17.998   4.2887   18.382   5.9276   17.615   6.1997 0.7675171 8.577399 
1 1 1    2    4   27 o   71.414   3.9101   71.414   3.9101  ?   ?       ?      ? 
1 1 1    2    4   28 o   42.373   2.9053   43.828   3.7696   40.917   4.4218 2.911190 5.810547 
1 1 1    2    4   29 f   77.085   3.6576   77.774   4.6765   76.396   5.6252 1.377716 7.315253 
1 1 1    2    4   30 o   48.619   3.2433   53.354   3.9526   43.883   5.1433 9.470341 6.486687 
1 1 1    2    4   31 o   51.613   2.9886   53.384   4.1097   49.842   4.3402 3.542183 5.977193 
1 1 1    2    4   32 o   39.305   4.2358   42.448   4.4038   36.163   7.2369 6.284302 8.471509 
1 1 1    2    4   33 o   38.684   3.4893   39.202   5.0580   38.166   4.8081 1.035526 6.978639 
1 1 1    2    4   34 o   31.680   5.3879   39.276   8.0602   24.083   7.1521 15.19253 10.77585 
1 1 1    2    5    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5    1 o  281.578   10.579  281.578   10.579  ?   ?       ?      ? 
1 1 1    2    5    2 o  161.648   4.8712  161.648   4.8712  ?   ?       ?      ? 
1 1 1    2    5    3 o  140.923   5.4618  140.923   5.4618  ?   ?       ?      ? 
1 1 1    2    5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5    6 o  123.128   3.4016  135.432   4.5056  110.824   5.0974 24.60759 6.803234 
1 1 1    2    5    7 o  323.736   9.5873  326.636   11.301  320.835   15.491 5.801239 19.17452 
1 1 1    2    5    8 o  314.433   8.3102  355.328   10.584  273.539   12.815 81.78839 16.62047 
1 1 1    2    5    9 o  128.997   7.9121   35.357   14.535  222.638   6.2565 -187.2811 15.82429 
1 1 1    2    5   10 o  186.919   5.1192  195.159   6.7567  178.678   7.6924 16.48155 10.23848 
1 1 1    2    5   11 o  366.787   11.601  345.587   16.717  387.987   16.089 -42.39966 23.20172 
1 1 1    2    5   12 o  219.522   9.9179  219.522   9.9179  ?   ?       ?      ? 
1 1 1    2    5   13 o   96.592   6.5522   29.124   11.150  164.059   6.8847 -134.9351 13.10433 
1 1 1    2    5   14 f  173.179   5.4819  174.137   8.1476  172.221   7.3364 1.915619 10.96386 
1 1 1    2    5   15 o   22.166   4.0585   22.166   4.0585  ?   ?       ?      ? 
1 1 1    2    5   16 o   56.186   3.7140   14.786   6.3267   97.586   3.8919 -82.79966 7.427908 
1 1 1    2    5   17 o   59.444   2.4180   69.575   3.2937   49.314   3.5410 20.26099 4.836022 
1 1 1    2    5   18 o  179.723   5.3686  179.452   7.3438  179.993   7.8332 -0.5420074 10.73728 
1 1 1    2    5   19 o  100.505   5.6027   46.519   10.115  154.490   4.8222 -107.9713 11.20549 
1 1 1    2    5   20 o   61.266   2.0894   60.723   2.9108   61.809   2.9982 -1.086395 4.178782 
1 1 1    2    5   21 o   53.007   2.3918   40.996   3.8700   65.017   2.8117 -24.02060 4.783578 
1 1 1    2    5   22 o   50.740   3.4787   13.528   6.0593   87.952   3.4194 -74.42379 6.957496 
1 1 1    2    5   23 o  101.253   3.4595   98.847   4.7284  103.659   5.0512 -4.812187 6.918978 
1 1 1    2    5   24 o   47.317   2.6835   44.550   3.9298   50.084   3.6552 -5.533314 5.366920 
1 1 1    2    5   25 o   27.206   3.5051   15.868   5.9869   38.543   3.6468 -22.67540 7.010165 
1 1 1    2    5   26 f   15.793   5.8346   15.793   5.8346  ?   ?       ?      ? 
1 1 1    2    5   27 o   87.568   5.0236   87.568   5.0236  ?   ?       ?      ? 
1 1 1    2    5   28 o   74.529   5.1484   74.529   5.1484  ?   ?       ?      ? 
1 1 1    2    5   29 o   63.299   3.1711   62.230   4.0963   64.368   4.8420 -2.137383 6.342301 
1 1 1    2    5   30 o   47.013   3.2281   50.492   4.0508   43.534   5.0271 6.957832 6.456114 
1 1 1    2    5   31 o   16.540   4.4231   15.685   6.2095   17.395   6.3005 -1.709785 8.846177 
1 1 1    2    5   32 o   51.131   2.9741   51.068   4.4475   51.195   3.9499 -0.1267662 5.948263 
1 1 1    2    5   33 o   44.436   3.3319   38.251   5.2634   50.621   4.0868 -12.36972 6.663763 
1 1 1    2    5   34 o   33.085   4.7439   27.666   6.4332   38.505   6.9737 -10.83835 9.487817 
1 1 1    2    6    0 f  226.021   6.6192  222.511   9.9437  229.531   8.7395 -7.019775 13.23837 
1 1 1    2    6    1 o  264.437   7.8403  264.437   7.8403  ?   ?       ?      ? 
1 1 1    2    6    2 o  206.124   5.0495  211.205   7.6802  201.044   6.5578 10.16048 10.09899 
1 1 1    2    6    3 o   87.117   2.4614   89.036   2.4559   85.198   4.2663 3.838364 4.922731 
1 1 1    2    6    4 o   63.713   2.0641   64.406   2.7795   63.020   3.0524 1.386066 4.128278 
1 1 1    2    6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6    6 o   58.171   1.7581   58.874   2.5698   57.469   2.4001 1.405205 3.516278 
1 1 1    2    6    7 o  151.816   5.4381  199.116   7.3372  104.517   8.0284 94.59825 10.87615 
1 1 1    2    6    8 o  263.119   9.1801  263.119   9.1801  ?   ?       ?      ? 
1 1 1    2    6    9 o  348.246   12.170  348.246   12.170  ?   ?       ?      ? 
1 1 1    2    6   10 o   61.892   3.8970   61.892   3.8970  ?   ?       ?      ? 
1 1 1    2    6   11 o  220.277   14.181   63.163   24.176  377.390   14.829 -314.2272 28.36166 
1 1 1    2    6   12 o   80.329   5.1210   22.997   9.2225  137.661   4.4546 -114.6644 10.24199 
1 1 1    2    6   13 o  117.201   5.7339  ?   ?   117.201   5.7339      ?      ? 
1 1 1    2    6   14 o   31.916   2.9221   14.653   5.1750   49.179   2.7157 -34.52615 5.844286 
1 1 1    2    6   15 o  164.980   5.1484  173.609   6.9213  156.352   7.6235 17.25714 10.29672 
1 1 1    2    6   16 o   54.648   2.2313   62.442   2.6431   46.855   3.5958 15.58739 4.462692 
1 1 1    2    6   17 o   98.560   3.2135   96.957   4.6191  100.163   4.4688 -3.205544 6.426996 
1 1 1    2    6   18 o   35.149   2.6361   9.4923   4.3578   60.806   2.9675 -51.31350 5.272280 
1 1 1    2    6   19 o  102.707   4.9086  ?   ?   102.707   4.9086      ?      ? 
1 1 1    2    6   20 o  143.036   4.0541  144.647   5.6382  141.424   5.8270 3.223511 8.108217 
1 1 1    2    6   21 o   23.157   2.8203   10.916   4.6836   35.398   3.1433 -24.48207 5.640608 
1 1 1    2    6   22 o   21.938   3.8119   22.051   4.7675   21.824   5.9491 0.2268581 7.623736 
1 1 1    2    6   23 o   65.159   4.7924   27.783   7.8849  102.535   5.4493 -74.75163 9.584713 
1 1 1    2    6   24 o  111.794   4.3169  119.281   5.5061  104.308   6.6501 14.97299 8.633745 
1 1 1    2    6   25 o   49.903   2.9504   61.524   3.4033   38.282   4.8204 23.24150 5.900749 
1 1 1    2    6   26 f   25.709   3.3369   12.084   5.2384   39.334   4.1350 -27.24915 6.673723 
1 1 1    2    6   27 o   30.416   3.3691   12.061   5.3137   48.771   4.1433 -36.70966 6.738136 
1 1 1    2    6   28 o   57.026   3.7072   57.026   3.7072  ?   ?       ?      ? 
1 1 1    2    6   29 o   69.851   3.4593   68.155   4.2114   71.546   5.4891 -3.390686 6.918536 
1 1 1    2    6   30 o   16.311   6.2784   16.311   6.2784  ?   ?       ?      ? 
1 1 1    2    6   31 o   30.508   3.9149   16.520   6.4514   44.497   4.4369 -27.97702 7.829826 
1 1 1    2    6   32 o   27.046   4.4025   18.076   6.8513   36.016   5.5307 -17.93967 8.805066 
1 1 1    2    6   33 o   23.272   3.6914   12.155   5.6037   34.389   4.8067 -22.23367 7.382819 
1 1 1    2    6   34 o   14.179   4.7222   16.440   7.7116   11.918   5.4524 4.522374 9.444436 
1 1 1    2    7    0 o  262.090   7.6388  263.304   10.792  260.876   10.814 2.427643 15.27770 
1 1 1    2    7    1 f  127.166   2.7967  125.248   3.3390  129.085   4.4875 -3.836464 5.593482 
1 1 1    2    7    2 o   24.877   0.7775   24.465   1.1374   25.289   1.0603 -0.8241348 1.555013 
1 1 1    2    7    3 o   59.891   1.3859   62.847   1.8777   56.935   2.0390 5.912716 2.771867 
1 1 1    2    7    4 o  298.560   12.095  298.560   12.095  ?   ?       ?      ? 
1 1 1    2    7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7    7 o  192.537   5.0326  191.769   6.9962  193.305   7.2361 -1.536163 10.06520 
1 1 1    2    7    8 o  168.893   4.4594  190.624   5.5642  147.162   6.9702 43.46153 8.918747 
1 1 1    2    7    9 o  351.289   9.7450  340.814   12.704  361.764   14.781 -20.95026 19.49006 
1 1 1    2    7   10 o  184.882   5.1415  187.701   6.9265  182.063   7.6003 5.638519 10.28307 
1 1 1    2    7   11 o  210.341   6.2013  195.794   8.4278  224.888   9.0992 -29.09435 12.40258 
1 1 1    2    7   12 o  135.835   4.4272  115.275   6.4150  156.395   6.1032 -41.12075 8.854423 
1 1 1    2    7   13 o  318.017   14.299  318.017   14.299  ?   ?       ?      ? 
1 1 1    2    7   14 o  294.836   9.7680  298.931   15.884  290.740   11.373 8.190674 19.53600 
1 1 1    2    7   15 o   42.771   2.1396   42.761   3.1680   42.781   2.8766 -0.1981735E-01 4.279139 
1 1 1    2    7   16 o   90.871   4.5369   90.871   4.5369  ?   ?       ?      ? 
1 1 1    2    7   17 o   37.067   2.8008   11.425   4.9209   62.709   2.6764 -51.28450 5.601656 
1 1 1    2    7   18 o   70.162   4.7591   27.334   8.2372  112.991   4.7693 -85.65672 9.518251 
1 1 1    2    7   19 o   48.557   2.7830   29.794   4.6093   67.321   3.1201 -37.52671 5.566054 
1 1 1    2    7   20 o   64.429   2.5376   79.745   2.9818   49.114   4.1069 30.63062 5.075195 
1 1 1    2    7   21 o  161.651   5.1315  164.922   6.6595  158.380   7.8089 6.542267 10.26295 
1 1 1    2    7   22 o   48.325   3.7173   18.548   6.4829   78.102   3.6396 -59.55392 7.434665 
1 1 1    2    7   23 f  125.803   4.0223  123.713   5.5041  127.893   5.8670 -4.180092 8.044629 
1 1 1    2    7   24 f   29.376   3.1536   11.505   5.0995   47.247   3.7117 -35.74218 6.307264 
1 1 1    2    7   25 o   27.177   3.6788   31.721   4.1140   22.633   6.0999 9.088173 7.357520 
1 1 1    2    7   26 o   43.800   3.5764   29.416   5.7769   58.184   4.2179 -28.76784 7.152848 
1 1 1    2    7   27 o   11.819   5.1980   11.819   5.1980  ?   ?       ?      ? 
1 1 1    2    7   28 o   29.581   3.8406   31.944   4.2436   27.218   6.4026 4.726042 7.681209 
1 1 1    2    7   29 o   40.535   3.5671   33.549   4.9535   47.520   5.1341 -13.97076 7.134159 
1 1 1    2    7   30 f   20.871   4.1073   12.791   5.6026   28.951   6.0075 -16.15972 8.214581 
1 1 1    2    7   31 o   13.404   4.1856   11.586   5.2628   15.222   6.5100 -3.635586 8.371213 
1 1 1    2    7   32 o   13.316   4.3421   11.657   5.3120   14.975   6.8702 -3.318139 8.684287 
1 1 1    2    7   33 o   24.568   4.8557   22.160   6.6791   26.977   7.0500 -4.816753 9.711468 
1 1 1    2    7   34 o   20.056   4.9267   18.164   6.7846   21.947   7.1454 -3.783197 9.853308 
1 1 1    2    8    0 o  282.626   8.4078  279.524   12.295  285.728   11.471 -6.204651 16.81558 
1 1 1    2    8    1 o  175.092   4.9417  168.905   6.8232  181.278   7.1501 -12.37329 9.883302 
1 1 1    2    8    2 o  307.669   12.927  307.669   12.927  ?   ?       ?      ? 
1 1 1    2    8    3 o  185.074   4.3722  175.991   5.4149  194.158   6.8661 -18.16724 8.744421 
1 1 1    2    8    4 o  314.794   13.090  314.794   13.090  ?   ?       ?      ? 
1 1 1    2    8    5 o  141.018   3.9742  141.018   3.9742  ?   ?       ?      ? 
1 1 1    2    8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8    7 o  253.041   6.5488  250.659   9.4929  255.424   9.0239 -4.764893 13.09754 
1 1 1    2    8    8 o  323.681   12.127  323.681   12.127  ?   ?       ?      ? 
1 1 1    2    8    9 o  208.893   5.4593  204.638   7.7894  213.149   7.6513 -8.510727 10.91869 
1 1 1    2    8   10 o   94.629   2.9037   95.150   3.7666   94.109   4.4202 1.040932 5.807318 
1 1 1    2    8   11 f  235.768   6.6708  199.980   10.261  271.555   8.5275 -71.57538 13.34165 
1 1 1    2    8   12 o   71.860   4.1872   33.197   7.6038  110.523   3.5089 -77.32558 8.374360 
1 1 1    2    8   13 o  169.971   10.353   74.319   18.071  265.622   10.110 -191.3038 20.70651 
1 1 1    2    8   14 o  196.278   7.6232  196.278   7.6232  ?   ?       ?      ? 
1 1 1    2    8   15 o  216.225   9.8735  216.225   9.8735  ?   ?       ?      ? 
1 1 1    2    8   16 o   40.389   2.2759   53.367   2.5047   27.410   3.8008 25.95731 4.551848 
1 1 1    2    8   17 o   26.055   2.6999   23.166   4.2747   28.944   3.2992 -5.777174 5.399812 
1 1 1    2    8   18 o   40.361   3.2079   17.474   5.7792   63.248   2.7864 -45.77440 6.415835 
1 1 1    2    8   19 o   26.662   2.4188   8.6108   4.0012   44.713   2.7189 -36.10249 4.837587 
1 1 1    2    8   20 o   20.342   3.0850   12.318   5.0016   28.365   3.6127 -16.04675 6.169905 
1 1 1    2    8   21 o   81.585   3.2059   77.068   4.0789   86.102   4.9471 -9.034012 6.411791 
1 1 1    2    8   22 o   68.701   2.8507   70.278   3.4613   67.124   4.5306 3.153450 5.701437 
1 1 1    2    8   23 o   53.308   4.2468   16.737   6.7689   89.879   5.1306 -73.14201 8.493657 
1 1 1    2    8   24 o  125.271   5.1052  110.358   6.3994  140.183   7.9560 -29.82453 10.21031 
1 1 1    2    8   25 o   70.747   3.2440   73.358   4.5527   68.136   4.6224 5.221146 6.487972 
1 1 1    2    8   26 o   24.754   3.8311   18.509   6.1195   30.999   4.6110 -12.48976 7.662184 
1 1 1    2    8   27 o   29.671   3.8880   16.767   6.1338   42.576   4.7795 -25.80921 7.776078 
1 1 1    2    8   28 o   24.554   4.2947   21.618   5.9224   27.490   6.2212 -5.872242 8.589356 
1 1 1    2    8   29 o   15.517   4.2530   14.219   5.7877   16.814   6.2332 -2.594888 8.505920 
1 1 1    2    8   30 o   34.725   4.3315   37.961   5.6356   31.489   6.5794 6.471668 8.663033 
1 1 1    2    8   31 o   20.462   4.7310   20.106   6.6291   20.818   6.7516 -0.7117138 9.462019 
1 1 1    2    8   32 o   18.216   4.4000   12.269   5.5779   24.164   6.8064 -11.89575 8.799994 
1 1 1    2    8   33 o   17.354   3.9950   9.9767   4.8585   24.732   6.3430 -14.75505 7.989919 
1 1 1    2    8   34 o   30.675   5.4222   28.371   8.9204   32.978   6.1668 -4.606674 10.84445 
1 1 1    2    8   35 o   55.442   4.2914   58.615   5.1077   52.269   6.8975 6.346107 8.582815 
1 1 1    2    9    0 o  171.860   4.6383  170.521   6.8445  173.199   6.2615 -2.678223 9.276538 
1 1 1    2    9    1 o  123.532   3.0221  121.368   3.4877  125.696   4.9365 -4.327736 6.044298 
1 1 1    2    9    2 o  164.257   3.9863  162.804   4.2973  165.710   6.7154 -2.906769 7.972641 
1 1 1    2    9    3 o  208.419   5.1891  207.306   5.8011  209.533   8.6056 -2.226746 10.37827 
1 1 1    2    9    4 o   90.590   1.9944   92.045   2.7353   89.136   2.9032 2.908432 3.988798 
1 1 1    2    9    5 o  399.626   23.262  399.626   23.262  ?   ?       ?      ? 
1 1 1    2    9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    7 o  296.635   7.4049  300.934   10.036  292.337   10.891 8.596313 14.80984 
1 1 1    2    9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    9 o  350.886   10.340  353.471   15.424  348.301   13.776 5.170380 20.68048 
1 1 1    2    9   10 o  189.401   12.023   66.422   22.651  312.380   8.0708 -245.9578 24.04567 
1 1 1    2    9   11 o  318.279   9.2258  314.229   11.500  322.329   14.430 -8.099640 18.45155 
1 1 1    2    9   12 o  398.638   19.014  398.638   19.014  ?   ?       ?      ? 
1 1 1    2    9   13 o   97.116   3.1467   93.255   4.5577  100.977   4.3398 -7.721954 6.293365 
1 1 1    2    9   14 f   63.721   2.9189   63.721   2.9189  ?   ?       ?      ? 
1 1 1    2    9   15 o  150.591   5.0353  149.112   7.5052  152.070   6.7147 -2.957321 10.07051 
1 1 1    2    9   16 o   71.058   2.3412   68.930   3.1117   73.185   3.4988 -4.254990 4.682396 
1 1 1    2    9   17 o   82.285   5.4679   36.077   9.5253  128.493   5.3724 -92.41646 10.93590 
1 1 1    2    9   18 o   30.442   2.7282   43.028   2.5735   17.856   4.8114 25.17189 5.456388 
1 1 1    2    9   19 o  229.315   6.7520  240.973   9.1200  217.657   9.9590 23.31604 13.50393 
1 1 1    2    9   20 o  107.999   3.5644  108.664   4.8203  107.335   5.2520 1.329323 7.128716 
1 1 1    2    9   21 o  128.010   4.0024  129.236   5.0835  126.784   6.1835 2.451561 8.004835 
1 1 1    2    9   22 f   17.087   3.7468   13.835   5.3675   20.339   5.2292 -6.504466 7.493640 
1 1 1    2    9   23 o   66.964   4.8504   26.132   8.4448  107.796   4.7739 -81.66402 9.700724 
1 1 1    2    9   24 o   72.255   2.9625   71.401   4.0288   73.109   4.3443 -1.707474 5.924937 
1 1 1    2    9   25 o   48.528   4.1309   19.522   7.0325   77.534   4.3363 -58.01241 8.261879 
1 1 1    2    9   26 o   86.569   4.1107   66.212   5.8541  106.925   5.7725 -40.71339 8.221452 
1 1 1    2    9   27 o   97.227   4.0682   93.874   5.6209  100.581   5.8828 -6.707603 8.136430 
1 1 1    2    9   28 o   62.042   3.4712   41.824   5.3400   82.260   4.4363 -40.43686 6.942416 
1 1 1    2    9   29 o   29.055   3.5704   14.026   5.8907   44.085   4.0360 -30.05882 7.140708 
1 1 1    2    9   30 o   73.246   3.2207   69.932   4.4661   76.561   4.6417 -6.629326 6.441364 
1 1 1    2    9   31 o   39.177   3.6173   14.803   6.1393   63.550   3.8273 -48.74689 7.234581 
1 1 1    2    9   32 o   17.829   4.8207   17.065   7.4119   18.594   6.1661 -1.529303 9.641395 
1 1 1    2    9   33 o   25.576   4.7577   26.412   6.5854   24.739   6.8686 1.672977 9.515490 
1 1 1    2    9   34 o   12.194   3.9135   12.196   5.5465   12.193   5.5227 0.3680229E-02 7.827063 
1 1 1    2    9   35 o   17.729   4.1865   9.8672   4.8065   25.591   6.8561 -15.72423 8.373090 
1 1 1    2   10    0 o  143.173   3.9315  137.681   5.6936  148.665   5.4231 -10.98434 7.862995 
1 1 1    2   10    1 o  233.151   5.8015  229.905   7.2101  236.397   9.0910 -6.491806 11.60308 
1 1 1    2   10    2 o  364.451   9.1732  366.363   11.392  362.539   14.381 3.824432 18.34647 
1 1 1    2   10    3 o  173.620   4.0552  161.226   5.2784  186.015   6.1576 -24.78934 8.110303 
1 1 1    2   10    4 o  137.112   2.6891  140.026   3.7395  134.199   3.8653 5.826950 5.378105 
1 1 1    2   10    5 o  251.688   6.4553  251.727   7.2217  251.649   10.702 0.7818604E-01 12.91067 
1 1 1    2   10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10    8 o  148.546   3.7025  147.077   5.6333  150.015   4.8063 -2.937958 7.405015 
1 1 1    2   10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   10   10 o  408.956   13.057  414.281   20.115  403.630   16.652 10.65057 26.11346 
1 1 1    2   10   11 o  432.543   20.079  432.543   20.079  ?   ?       ?      ? 
1 1 1    2   10   12 o   94.149   3.3963   66.619   5.6933  121.678   3.7049 -55.05942 6.792609 
1 1 1    2   10   13 o  112.724   4.9084   66.536   8.2898  158.912   5.2583 -92.37637 9.816815 
1 1 1    2   10   14 o  121.925   3.7829  112.593   5.4067  131.257   5.2925 -18.66369 7.565854 
1 1 1    2   10   15 o  169.994   4.8380  174.423   6.5384  165.566   7.1325 8.856644 9.675944 
1 1 1    2   10   16 o   76.925   4.9636   22.747   9.1071  131.104   3.9510 -108.3566 9.927220 
1 1 1    2   10   17 o   92.130   3.1206   94.961   3.9587   89.299   4.8251 5.662224 6.241184 
1 1 1    2   10   18 o   74.475   2.8459   62.118   4.3073   86.832   3.7205 -24.71410 5.691703 
1 1 1    2   10   19 o   48.422   3.5198   15.747   6.2435   81.098   3.2520 -65.35091 7.039655 
1 1 1    2   10   20 o   29.032   6.1609   29.032   6.1609  ?   ?       ?      ? 
1 1 1    2   10   21 o   39.621   3.6526   15.126   6.1676   64.116   3.9150 -48.98955 7.305202 
1 1 1    2   10   22 o   13.978   3.8770   13.550   5.4454   14.405   5.5201 -0.8545876 7.753945 
1 1 1    2   10   23 o   24.893   3.6891   17.188   5.8711   32.598   4.4685 -15.40966 7.378152 
1 1 1    2   10   24 o   52.056   2.5700   54.670   3.3340   49.443   3.9120 5.227253 5.140008 
1 1 1    2   10   25 o   98.902   5.2140   98.902   5.2140  ?   ?       ?      ? 
1 1 1    2   10   26 o   37.515   3.7729   17.887   6.4386   57.144   3.9352 -39.25645 7.545900 
1 1 1    2   10   27 o   19.694   4.2905   23.455   6.1155   15.932   6.0194 7.522817 8.580952 
1 1 1    2   10   28 o   16.798   4.3171   15.809   6.1702   17.787   6.0398 -1.978048 8.634282 
1 1 1    2   10   29 o   68.130   3.2672   64.453   4.4510   71.808   4.7841 -7.354538 6.534435 
1 1 1    2   10   30 o   44.823   3.9724   15.762   6.5078   73.884   4.5570 -58.12205 7.944722 
1 1 1    2   10   31 o   49.370   2.8575   49.864   4.0217   48.876   4.0604 0.9875908 5.714944 
1 1 1    2   10   32 o   27.256   3.7873   17.537   6.1994   36.975   4.3522 -19.43719 7.574601 
1 1 1    2   10   33 o   26.504   3.5624   11.839   5.2611   41.168   4.8046 -29.32874 7.124875 
1 1 1    2   10   34 o   33.555   4.2018   32.416   6.4316   34.693   5.4087 -2.277020 8.403537 
1 1 1    2   10   35 o   11.198   3.7168   11.781   5.5192   10.615   4.9797 1.165902 7.433639 
1 1 1    2   11    0 o   99.476   2.7063   98.183   4.0216  100.770   3.6224 -2.586906 5.412515 
1 1 1    2   11    1 o  157.229   3.7319  150.665   4.2415  163.792   6.1415 -13.12721 7.463794 
1 1 1    2   11    2 o  218.820   5.3149  213.343   5.8843  224.297   8.8526 -10.95447 10.62981 
1 1 1    2   11    3 o  190.885   4.6643  191.641   5.1285  190.128   7.7923 1.512527 9.328544 
1 1 1    2   11    4 o  157.142   3.9465  155.884   4.5410  158.400   6.4559 -2.515228 7.892998 
1 1 1    2   11    5 o  128.221   2.7114  131.363   3.5913  125.078   4.0631 6.283974 5.422740 
1 1 1    2   11    6 o  434.424   13.023  434.424   13.023  ?   ?       ?      ? 
1 1 1    2   11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11    8 o  128.200   3.2367  125.865   4.2370  130.536   4.8943 -4.670937 6.473491 
1 1 1    2   11    9 o  439.408   14.328  439.564   22.656  439.253   17.545 0.3103333 28.65511 
1 1 1    2   11   10 o   61.024   2.0911   61.163   2.8396   60.884   3.0705 0.2790489 4.182254 
1 1 1    2   11   11 f  203.896   6.1482  201.980   7.8373  205.813   9.4751 -3.832901 12.29639 
1 1 1    2   11   12 o   49.518   2.0162   50.114   2.7940   48.922   2.9075 1.191631 4.032320 
1 1 1    2   11   13 o  167.801   4.6649  172.392   6.3050  163.210   6.8769 9.182175 9.329795 
1 1 1    2   11   14 o  135.219   3.9010  132.859   5.7867  137.578   5.2332 -4.718918 7.802012 
1 1 1    2   11   15 o  126.256   8.0669   36.534   14.881  215.977   6.2344 -179.4435 16.13372 
1 1 1    2   11   16 o   82.436   2.9240  103.409   3.9281   61.464   4.3325 41.94481 5.848093 
1 1 1    2   11   17 o   99.857   6.5501   28.139   11.630  171.575   6.0294 -143.4357 13.10017 
1 1 1    2   11   18 o  121.721   3.6663  123.075   4.7534  120.367   5.5832 2.707680 7.332614 
1 1 1    2   11   19 o   31.384   2.7988   25.204   4.6820   37.564   3.0680 -12.35990 5.597669 
1 1 1    2   11   20 o   17.526   5.3062   17.526   5.3062  ?   ?       ?      ? 
1 1 1    2   11   21 o   31.483   3.1201   12.872   5.4102   50.094   3.1098 -37.22151 6.240232 
1 1 1    2   11   22 o   24.731   3.2132   13.036   5.4001   36.426   3.4840 -23.38976 6.426438 
1 1 1    2   11   23 f   69.143   3.5324   50.188   5.1107   88.098   4.8778 -37.90946 7.064855 
1 1 1    2   11   24 o   21.986   4.1473   17.688   6.2443   26.283   5.4598 -8.594738 8.294609 
1 1 1    2   11   25 o   86.365   3.0488   87.642   4.7662   85.088   3.8033 2.554253 6.097662 
1 1 1    2   11   26 o   71.568   6.0292   23.685   9.2380  119.452   7.7500 -95.76688 12.05832 
1 1 1    2   11   27 o   57.215   4.9052   57.215   4.9052  ?   ?       ?      ? 
1 1 1    2   11   28 o   50.190   2.7002   51.729   4.0870   48.652   3.5298 3.076881 5.400310 
1 1 1    2   11   29 o   24.526   4.0505   15.289   6.2217   33.763   5.1880 -18.47350 8.100925 
1 1 1    2   11   30 o   17.259   4.0795   13.618   5.5739   20.901   5.9584 -7.283469 8.159088 
1 1 1    2   11   31 o   16.702   4.3790   16.257   6.1507   17.147   6.2347 -0.8905773 8.758022 
1 1 1    2   11   32 o   15.339   4.1901   11.991   5.2332   18.687   6.5453 -6.696514 8.380238 
1 1 1    2   11   33 o   13.191   3.9332   11.884   5.2532   14.498   5.8553 -2.614337 7.866385 
1 1 1    2   11   34 o   20.227   4.1349   11.061   5.1269   29.393   6.4888 -18.33204 8.269810 
1 1 1    2   12    0 o  274.585   8.7026  275.604   11.836  273.565   12.761 2.039215 17.40510 
1 1 1    2   12    1 o  230.128   6.4187  229.668   6.1915  230.589   11.246 -0.9206696 12.83750 
1 1 1    2   12    2 o  251.336   6.7355  247.374   6.7936  255.299   11.632 -7.925430 13.47096 
1 1 1    2   12    3 o   89.961   2.5099   88.168   2.7121   91.754   4.2241 -3.586693 5.019797 
1 1 1    2   12    4 o  288.369   6.8015  290.377   8.0004  286.362   11.002 4.015472 13.60308 
1 1 1    2   12    5 f  272.326   6.0947  264.017   8.2560  280.634   8.9678 -16.61618 12.18942 
1 1 1    2   12    6 o  150.787   3.3428  151.788   4.5238  149.786   4.9228 2.002762 6.685684 
1 1 1    2   12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12    8 o  253.526   6.0321  250.153   8.0766  256.899   8.9616 -6.746033 12.06412 
1 1 1    2   12    9 o  271.240   6.5249  273.377   8.8267  269.103   9.6118 4.273315 13.04981 
1 1 1    2   12   10 o  203.436   5.3893  226.056   5.9058  180.816   9.0167 45.24031 10.77866 
1 1 1    2   12   11 f   84.612   2.1809   85.065   2.5216   84.159   3.5592 0.9060135 4.361863 
1 1 1    2   12   12 o  200.653   5.3188  205.267   7.7170  196.038   7.3216 9.228119 10.63755 
1 1 1    2   12   13 o  298.215   7.7975  324.965   10.346  271.465   11.669 53.50040 15.59501 
1 1 1    2   12   14 o  100.168   2.7897   98.034   3.9546  102.303   3.9359 -4.269073 5.579475 
1 1 1    2   12   15 f   74.077   4.9625   22.776   9.0474  125.377   4.0807 -102.6008 9.925061 
1 1 1    2   12   16 o  168.512   4.5562  166.205   6.4003  170.820   6.4862 -4.615051 9.112380 
1 1 1    2   12   17 o   58.614   4.2167   20.096   7.4488   97.131   3.9545 -77.03510 8.433464 
1 1 1    2   12   18 o  121.441   4.0962  127.446   5.0047  115.436   6.4861 12.01049 8.192479 
1 1 1    2   12   19 o   12.775   3.3878   9.3779   4.2914   16.172   5.2433 -6.793828 6.775555 
1 1 1    2   12   20 f   30.270   3.5725   17.224   6.1657   43.316   3.6104 -26.09196 7.144927 
1 1 1    2   12   21 o   12.203   5.1750   12.203   5.1750  ?   ?       ?      ? 
1 1 1    2   12   22 o   26.348   3.2165   12.412   5.3311   40.283   3.6005 -27.87102 6.433058 
1 1 1    2   12   23 o   41.215   3.8432   18.644   6.6532   63.786   3.8490 -45.14199 7.686356 
1 1 1    2   12   24 o   17.499   4.4062   15.404   6.0076   19.593   6.4472 -4.189114 8.812316 
1 1 1    2   12   25 o  106.921   4.4376   92.137   6.0272  121.704   6.5147 -29.56665 8.875151 
1 1 1    2   12   26 o   21.371   4.3850   17.934   6.2919   24.808   6.1096 -6.874107 8.770089 
1 1 1    2   12   27 o   43.539   3.6567   16.225   6.6822   70.853   2.9722 -54.62867 7.313433 
1 1 1    2   12   28 o   27.927   4.0636   20.280   6.6648   35.575   4.6509 -15.29479 8.127147 
1 1 1    2   12   29 o   83.017   3.7922   78.452   5.3725   87.582   5.3534 -9.129547 7.584366 
1 1 1    2   12   30 o   25.314   4.0790   14.800   6.2404   35.828   5.2547 -21.02723 8.158051 
1 1 1    2   12   31 o   18.668   5.2526   16.068   6.4557   21.268   8.2876 -5.200117 10.50521 
1 1 1    2   12   32 o   18.564   4.1312   13.212   5.6107   23.916   6.0653 -10.70436 8.262471 
1 1 1    2   12   33 o   31.862   3.7425   28.115   5.6335   35.609   4.9282 -7.493799 7.484901 
1 1 1    2   12   34 o   17.966   4.4226   14.102   5.7463   21.829   6.7243 -7.726877 8.845118 
1 1 1    2   13    0 o  196.816   5.5173  201.951   8.1265  191.682   7.4646 10.26950 11.03453 
1 1 1    2   13    1 o  374.613   11.285  374.699   12.385  374.527   18.869 0.1719360 22.57047 
1 1 1    2   13    2 o  126.235   3.3473  125.616   3.7857  126.855   5.5215 -1.238281 6.694678 
1 1 1    2   13    3 o  222.981   6.0595  219.402   6.4671  226.561   10.249 -7.159103 12.11910 
1 1 1    2   13    4 o  274.892   6.0834  274.371   7.1030  275.414   9.8783 -1.043030 12.16689 
1 1 1    2   13    5 o  192.766   5.3103  188.203   5.8610  197.329   8.8571 -9.125595 10.62070 
1 1 1    2   13    6 o  156.925   3.4520  163.347   4.5580  150.504   5.1857 12.84322 6.904097 
1 1 1    2   13    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13    9 o  157.877   4.3860  173.750   6.5420  142.004   5.8437 31.74568 8.771943 
1 1 1    2   13   10 f  101.247   2.6886  103.260   3.1460   99.235   4.3609 4.025215 5.377281 
1 1 1    2   13   11 o  160.732   3.7594  163.365   4.7949  158.100   5.7914 5.264618 7.518771 
1 1 1    2   13   12 o  130.095   3.0638  126.801   3.9541  133.388   4.6810 -6.586349 6.127585 
1 1 1    2   13   13 o   24.934   2.6190   13.173   4.6176   36.695   2.4727 -23.52237 5.238021 
1 1 1    2   13   14 f  119.992   3.4050  118.135   4.9092  121.848   4.7198 -3.712547 6.810035 
1 1 1    2   13   15 o  101.709   2.7318  101.906   3.9292  101.512   3.7963 0.3940659 5.463579 
1 1 1    2   13   16 o  100.690   4.4221   62.229   7.5651  139.151   4.5812 -76.92174 8.844105 
1 1 1    2   13   17 o  123.090   3.5204  123.246   4.8703  122.934   5.0847 0.3128128 7.040839 
1 1 1    2   13   18 o   34.031   2.4266   36.207   3.2485   31.855   3.6057 4.352242 4.853251 
1 1 1    2   13   19 o   13.420   5.2650   13.420   5.2650  ?   ?       ?      ? 
1 1 1    2   13   20 o   67.133   2.6857   66.702   3.3580   67.565   4.1924 -0.8637009 5.371445 
1 1 1    2   13   21 o   56.394   2.8866   57.993   3.5910   54.794   4.5204 3.198765 5.773171 
1 1 1    2   13   22 o   18.214   4.0697   14.743   5.5900   21.685   5.9162 -6.942420 8.139375 
1 1 1    2   13   23 o   85.858   2.8388   91.846   4.2530   79.870   3.7613 11.97623 5.677643 
1 1 1    2   13   24 o  174.727   6.6718  172.894   8.4233  176.561   10.349 -3.667542 13.34354 
1 1 1    2   13   25 o   26.065   3.2285   10.447   4.9062   41.684   4.1978 -31.23741 6.456957 
1 1 1    2   13   26 o   13.209   5.6273   13.209   5.6273  ?   ?       ?      ? 
1 1 1    2   13   27 o   20.276   4.1197   15.486   5.9306   25.065   5.7197 -9.578298 8.239350 
1 1 1    2   13   28 o  115.409   5.3712  108.426   8.1624  122.392   6.9839 -13.96643 10.74247 
1 1 1    2   13   29 o   48.503   4.5151   21.091   7.7132   75.915   4.6957 -54.82390 9.030130 
1 1 1    2   13   30 o   32.975   3.6309   33.637   5.2416   32.313   5.0257 1.323666 7.261716 
1 1 1    2   13   31 o   16.790   4.4615   14.111   6.1352   19.470   6.4791 -5.359382 8.922999 
1 1 1    2   13   32 o   16.004   4.4759   15.067   6.4772   16.942   6.1791 -1.874579 8.951900 
1 1 1    2   13   33 o   32.835   3.8735   14.153   6.4739   51.517   4.2551 -37.36402 7.747037 
1 1 1    2   13   34 o   25.028   5.4781   21.740   6.3582   28.316   8.9226 -6.575855 10.95624 
1 1 1    2   14    0 f  130.616   4.0705  129.725   5.3775  131.507   6.1122 -1.781982 8.141051 
1 1 1    2   14    1 o  128.386   3.5422  126.120   3.4084  130.653   6.2106 -4.532288 7.084363 
1 1 1    2   14    2 o  139.311   3.9312  139.055   4.0601  139.567   6.7329 -0.5115967 7.862322 
1 1 1    2   14    3 o  147.387   4.0834  146.184   4.1217  148.589   7.0504 -2.405334 8.166733 
1 1 1    2   14    4 o   71.608   2.1028   70.619   2.1226   72.598   3.6307 -1.979340 4.205657 
1 1 1    2   14    5 o  274.331   7.1050  263.423   7.2214  285.239   12.238 -21.81546 14.21005 
1 1 1    2   14    6 o  203.292   5.0739  190.470   5.4441  216.114   8.5638 -25.64458 10.14773 
1 1 1    2   14    7 o   61.951   1.9465   61.951   1.9465  ?   ?       ?      ? 
1 1 1    2   14    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14    9 o  134.762   3.2807  138.773   3.9953  130.751   5.2048 8.022858 6.561387 
1 1 1    2   14   10 o   93.205   2.2704   90.692   3.0050   95.719   3.4042 -5.027008 4.540730 
1 1 1    2   14   11 o   80.498   2.2619   84.287   2.6970   76.709   3.6320 7.578461 4.523879 
1 1 1    2   14   12 o  150.231   3.6830  136.736   4.5953  163.726   5.7569 -26.99059 7.366025 
1 1 1    2   14   13 o   84.702   2.1224   82.801   2.6399   86.603   3.3241 -3.802475 4.244822 
1 1 1    2   14   14 o  123.642   3.0015  118.955   3.5256  128.330   4.8585 -9.375008 6.002912 
1 1 1    2   14   15 o   21.027   2.8740   14.351   4.6906   27.702   3.3223 -13.35148 5.748004 
1 1 1    2   14   16 o   69.618   2.4199   72.645   3.1141   66.591   3.7049 6.053162 4.839853 
1 1 1    2   14   17 o   42.553   2.6184   29.495   4.4349   55.610   2.7847 -26.11478 5.236725 
1 1 1    2   14   18 o   68.033   2.4428   70.819   3.2337   65.247   3.6623 5.572311 4.885556 
1 1 1    2   14   19 o   78.922   2.7741   82.108   3.9893   75.735   3.8558 6.372818 5.548159 
1 1 1    2   14   20 o   53.368   2.6834   52.651   3.1978   54.085   4.3101 -1.433468 5.366856 
1 1 1    2   14   21 o   60.207   3.9627   33.935   6.6488   86.479   4.3133 -52.54435 7.925338 
1 1 1    2   14   22 o   43.535   3.8255   17.261   6.6431   69.810   3.7958 -52.54948 7.651042 
1 1 1    2   14   23 o   98.591   7.3417   38.442   12.377  158.741   7.8996 -120.2989 14.68341 
1 1 1    2   14   24 o   30.042   3.1275   12.190   5.4758   47.894   3.0234 -35.70374 6.254970 
1 1 1    2   14   25 o   15.425   4.2023   15.446   5.9261   15.405   5.9596 0.4047108E-01 8.404499 
1 1 1    2   14   26 o   58.476   3.1708   56.381   4.1100   60.570   4.8293 -4.189285 6.341511 
1 1 1    2   14   27 f   43.974   3.4235   44.617   4.5492   43.331   5.1174 1.285587 6.847095 
1 1 1    2   14   28 o   18.150   4.3886   14.092   6.0179   22.208   6.3895 -8.116116 8.777274 
1 1 1    2   14   29 o   19.072   4.4678   15.738   6.2964   22.407   6.3402 -6.668571 8.935531 
1 1 1    2   14   30 o   41.585   3.8996   49.936   4.8030   33.234   6.1447 16.70181 7.799119 
1 1 1    2   14   31 o   15.776   4.3903   13.510   5.9183   18.042   6.4865 -4.531450 8.780666 
1 1 1    2   14   32 o   17.692   4.7208   17.749   6.7501   17.635   6.6015 0.1138287 9.441601 
1 1 1    2   14   33 o   33.629   3.7458   13.910   6.1839   53.348   4.2289 -39.43780 7.491658 
1 1 1    2   14   34 o   16.158   4.6047   19.209   7.2256   13.108   5.7102 6.101430 9.209484 
1 1 1    2   15    0 o  112.894   3.6007  113.532   4.7346  112.256   5.4263 1.275803 7.201453 
1 1 1    2   15    1 o  108.176   2.8838  108.714   3.2186  107.638   4.7860 1.075920 5.767589 
1 1 1    2   15    2 o   89.637   2.5107   89.511   2.4769   89.764   4.3681 -0.2535248 5.021492 
1 1 1    2   15    3 o   78.169   1.9954   76.923   2.3695   79.416   3.2111 -2.492744 3.990703 
1 1 1    2   15    4 o  135.896   3.7548  134.796   3.6826  136.997   6.5447 -2.201523 7.509647 
1 1 1    2   15    5 o  113.356   3.0920  112.731   3.1931  113.980   5.2960 -1.249092 6.184087 
1 1 1    2   15    6 o  130.017   3.3887  123.415   3.6931  136.620   5.6828 -13.20484 6.777425 
1 1 1    2   15    7 o   31.761   1.4872   29.198   2.1760   34.324   2.0278 -5.126366 2.974395 
1 1 1    2   15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15    9 o  240.954   5.4117  235.057   6.6813  246.852   8.5149 -11.79474 10.82331 
1 1 1    2   15   10 o   33.876   1.7591   33.360   2.0485   34.391   2.8604 -1.030491 3.518268 
1 1 1    2   15   11 o   41.665   1.5400   40.736   1.9803   42.593   2.3591 -1.857002 3.080096 
1 1 1    2   15   12 o   60.130   2.0695   59.533   3.1340   60.727   2.7035 -1.194027 4.138959 
1 1 1    2   15   13 o   66.888   1.7587   64.154   2.1061   69.622   2.8173 -5.468460 3.517499 
1 1 1    2   15   14 o   94.053   2.2799   93.842   2.7903   94.264   3.6065 -0.4218903 4.559868 
1 1 1    2   15   15 o  124.893   3.3492  124.013   3.8341  125.774   5.4925 -1.760910 6.698322 
1 1 1    2   15   16 o   72.170   2.3351   79.122   3.1129   65.218   3.4814 13.90417 4.670099 
1 1 1    2   15   17 o   96.414   3.2311   95.904   4.2898   96.924   4.8328 -1.020271 6.462118 
1 1 1    2   15   18 o   58.663   4.0360   28.082   7.2523   89.245   3.5440 -61.16325 8.071951 
1 1 1    2   15   19 o   92.505   3.0679   93.164   3.9770   91.846   4.6725 1.318611 6.135849 
1 1 1    2   15   20 o   70.999   2.9474   74.881   3.8933   67.117   4.4262 7.763420 5.894843 
1 1 1    2   15   21 o   63.044   2.5962   60.437   3.6712   65.651   3.6720 -5.214298 5.192420 
1 1 1    2   15   22 o   53.213   2.6177   54.640   3.3727   51.786   4.0043 2.853558 5.235391 
1 1 1    2   15   23 o   97.979   4.7314   97.979   4.7314  ?   ?       ?      ? 
1 1 1    2   15   24 o   83.799   3.5485   84.534   4.7798   83.064   5.2459 1.470314 7.096902 
1 1 1    2   15   25 o   65.871   4.0534   65.871   4.0534  ?   ?       ?      ? 
1 1 1    2   15   26 o   34.477   3.3704   37.203   4.3346   31.751   5.1622 5.451488 6.740750 
1 1 1    2   15   27 o   62.560   5.0585   20.666   8.3956  104.453   5.6451 -83.78683 10.11696 
1 1 1    2   15   28 o   32.331   3.8974   20.257   6.7823   44.406   3.8418 -24.14949 7.794778 
1 1 1    2   15   29 o   16.038   4.4737   15.477   6.3348   16.600   6.3187 -1.122803 8.947429 
1 1 1    2   15   30 o   22.827   4.3620   15.758   6.5525   29.895   5.7597 -14.13789 8.724056 
1 1 1    2   15   31 o   38.261   4.7736   24.122   7.5247   52.401   5.8760 -28.27921 9.547189 
1 1 1    2   15   32 o   35.280   3.7849   37.535   5.7210   33.024   4.9570 4.510738 7.569837 
1 1 1    2   15   33 o   22.364   3.9347   12.244   5.7380   32.484   5.3854 -20.24004 7.869391 
1 1 1    2   15   34 o   19.754   5.0094   18.711   7.0811   20.798   7.0877 -2.086716 10.01886 
1 1 1    2   16    0 o  111.222   3.7217  109.319   5.0518  113.124   5.4665 -3.805450 7.443311 
1 1 1    2   16    1 o   49.605   1.7705   47.795   1.9332   51.415   2.9668 -3.620285 3.541087 
1 1 1    2   16    2 o  100.787   2.8900   98.308   2.9825  103.265   4.9510 -4.957054 5.779938 
1 1 1    2   16    3 o  110.357   3.0943  109.843   3.1059  110.872   5.3527 -1.028824 6.188504 
1 1 1    2   16    4 o   69.688   1.9826   70.852   2.2335   68.524   3.2763 2.328125 3.965165 
1 1 1    2   16    5 o   64.555   1.7692   64.866   2.0029   64.243   2.9170 0.6222610 3.538408 
1 1 1    2   16    6 o  115.343   3.3099  113.690   3.5426  116.995   5.5921 -3.304955 6.619800 
1 1 1    2   16    7 f  112.678   3.0116  107.999   3.5659  117.357   4.8543 -9.357849 6.023237 
1 1 1    2   16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16   10 o  135.690   3.4324  131.531   3.8676  139.849   5.6715 -8.317551 6.864718 
1 1 1    2   16   11 o  135.678   3.1542  134.189   3.6887  137.168   5.1174 -2.978745 6.308320 
1 1 1    2   16   12 o   11.036   2.9563   8.6002   3.7797   13.471   4.5468 -4.871037 5.912663 
1 1 1    2   16   13 o  164.617   4.4589  153.099   5.5333  176.134   6.9935 -23.03439 8.917809 
1 1 1    2   16   14 f   86.197   2.3613   85.099   2.8241   87.294   3.7850 -2.194763 4.722507 
1 1 1    2   16   15 o   70.686   2.2141   63.701   2.8101   77.672   3.4223 -13.97103 4.428217 
1 1 1    2   16   16 o  131.793   4.1203  139.111   4.1977  124.474   7.0913 14.63669 8.240534 
1 1 1    2   16   17 o   86.772   2.9451   86.848   2.9799   86.697   5.0808 0.1515121 5.890202 
1 1 1    2   16   18 o   60.883   3.2932   43.217   4.6561   78.549   4.6586 -35.33200 6.586488 
1 1 1    2   16   19 o   65.624   4.8015   21.305   8.4439  109.943   4.5738 -88.63800 9.603060 
1 1 1    2   16   20 o   78.696   2.7807   78.737   3.6801   78.656   4.1697 0.8092499E-01 5.561434 
1 1 1    2   16   21 o  183.809   6.3670  186.785   8.0866  180.832   9.8369 5.952606 12.73409 
1 1 1    2   16   22 o   99.140   3.4000  103.297   4.3919   94.983   5.1915 8.313454 6.800039 
1 1 1    2   16   23 o   55.092   2.7828   60.273   3.4700   49.911   4.3513 10.36154 5.565526 
1 1 1    2   16   24 o   24.773   4.1033   25.244   5.9596   24.302   5.6420 0.9413052 8.206682 
1 1 1    2   16   25 o   43.677   2.9423   44.342   4.0399   43.012   4.2787 1.330048 5.884554 
1 1 1    2   16   26 f   16.568   4.1309   12.050   5.4761   21.087   6.1864 -9.036823 8.261855 
1 1 1    2   16   27 o   19.422   4.2766   14.167   6.0287   24.677   6.0674 -10.50957 8.553244 
1 1 1    2   16   28 o   15.681   4.3024   17.266   6.5180   14.097   5.6176 3.169553 8.604772 
1 1 1    2   16   29 o   28.640   3.7749   27.690   5.7231   29.590   4.9238 -1.899757 7.549703 
1 1 1    2   16   30 o   27.181   3.6028   13.890   5.9899   40.472   4.0051 -26.58234 7.205582 
1 1 1    2   16   31 o   14.353   4.2378   15.028   6.1678   13.679   5.8133 1.348752 8.475600 
1 1 1    2   16   32 o   16.069   4.4998   14.042   6.1784   18.096   6.5438 -4.054263 8.999616 
1 1 1    2   16   33 o   26.246   4.0117   14.909   6.5318   37.584   4.6594 -22.67490 8.023383 
1 1 1    2   17    0 o   14.069   3.2934   13.006   3.9670   15.132   5.2582 -2.126457 6.586754 
1 1 1    2   17    1 o   70.058   1.8221   70.211   2.1846   69.904   2.9169 0.3072052 3.644276 
1 1 1    2   17    2 o   38.386   1.8330   35.268   2.0888   41.505   3.0127 -6.236889 3.665988 
1 1 1    2   17    3 o   70.434   2.0941   69.785   2.0594   71.084   3.6470 -1.299858 4.188253 
1 1 1    2   17    4 o  112.524   3.2235  110.873   3.5027  114.174   5.4124 -3.301521 6.446955 
1 1 1    2   17    5 o   38.656   1.9935   40.036   2.0398   37.276   3.4257 2.760410 3.986983 
1 1 1    2   17    6 o   67.933   2.1446   68.054   2.2139   67.812   3.6735 0.2417679 4.289108 
1 1 1    2   17    7 o   56.785   1.9149   55.637   2.0569   57.934   3.2306 -2.297195 3.829785 
1 1 1    2   17    8 o   78.797   2.6916   78.797   2.6916  ?   ?       ?      ? 
1 1 1    2   17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   17   10 o   75.739   2.2403   77.022   2.5297   74.456   3.6981 2.565369 4.480512 
1 1 1    2   17   11 o   60.077   1.7953   58.493   2.1725   61.660   2.8587 -3.167068 3.590524 
1 1 1    2   17   12 o  193.910   5.3241  175.380   6.9053  212.440   8.1057 -37.05963 10.64823 
1 1 1    2   17   13 o  115.333   3.6655  123.803   3.4365  106.863   6.4756 16.94038 7.330932 
1 1 1    2   17   14 o   22.069   2.8800   19.637   3.7112   24.501   4.4051 -4.864326 5.759999 
1 1 1    2   17   15 o   68.833   2.0856   70.087   2.3333   67.579   3.4577 2.508499 4.171298 
1 1 1    2   17   16 o   93.249   2.5149   91.200   3.0401   95.297   4.0070 -4.096802 5.029789 
1 1 1    2   17   17 o  102.720   3.1517  108.583   3.2753   96.857   5.3856 11.72637 6.303342 
1 1 1    2   17   18 o  116.596   3.9188  108.816   5.9760  124.376   5.0710 -15.56019 7.837552 
1 1 1    2   17   19 o  111.356   3.2597  114.033   3.3828  108.679   5.5731 5.354782 6.519372 
1 1 1    2   17   20 o  116.574   4.7523  126.875   4.6565  106.273   8.2858 20.60191 9.504627 
1 1 1    2   17   21 o   47.211   2.7298   50.443   3.4726   43.979   4.2129 6.464817 5.459653 
1 1 1    2   17   22 o   23.683   3.8672   21.041   5.9322   26.325   4.9629 -5.283733 7.734445 
1 1 1    2   17   23 o   30.652   3.5128   28.751   5.3619   32.553   4.5398 -3.801939 7.025673 
1 1 1    2   17   24 o   68.275   2.8184   68.192   3.8410   68.358   4.1257 -0.1652832 5.636884 
1 1 1    2   17   25 o   15.774   4.2387   16.551   6.2408   14.996   5.7375 1.554679 8.477417 
1 1 1    2   17   26 o   13.652   4.0322   15.585   6.1362   11.718   5.2326 3.866974 8.064345 
1 1 1    2   17   27 o   26.119   3.7778   15.232   6.2838   37.007   4.1953 -21.77412 7.555614 
1 1 1    2   17   28 f   12.982   3.9533   15.858   6.3236   10.106   4.7461 5.752863 7.906549 
1 1 1    2   17   29 o   42.875   2.8186   43.547   4.0205   42.203   3.9515 1.344414 5.637289 
1 1 1    2   17   30 o   24.369   4.0017   16.552   6.3133   32.186   4.9188 -15.63471 8.003322 
1 1 1    2   17   31 o   14.795   4.3013   14.539   6.2200   15.051   5.9428 -0.5120564 8.602660 
1 1 1    2   17   32 o   18.652   4.5410   19.343   6.5952   17.962   6.2438 1.381313 9.081915 
1 1 1    2   17   33 o   23.811   4.1776   15.366   6.5157   32.255   5.2303 -16.88916 8.355265 
1 1 1    2   18    0 o   84.379   2.4308   84.341   2.4535   84.416   4.1971 -0.7527161E-01 4.861596 
1 1 1    2   18    1 o   47.305   1.8401   44.091   2.0387   50.519   3.0639 -6.428043 3.680131 
1 1 1    2   18    2 o  103.454   2.5988   99.000   2.9655  107.908   4.2686 -8.907158 5.197634 
1 1 1    2   18    3 o   72.914   2.2062   74.353   2.3351   71.474   3.7439 2.878265 4.412401 
1 1 1    2   18    4 o   39.740   1.6423   41.483   1.8853   37.997   2.6897 3.485817 3.284657 
1 1 1    2   18    5 o   59.594   1.8576   59.114   2.0920   60.075   3.0703 -0.9601402 3.715283 
1 1 1    2   18    6 o   34.353   1.7289   33.364   2.2178   35.342   2.6530 -1.978302 3.457872 
1 1 1    2   18    7 o   30.672   2.2101   31.494   2.2670   29.850   3.7946 1.644300 4.420240 
1 1 1    2   18    8 o   30.913   2.2900   33.687   2.0196   28.139   4.1106 5.548172 4.579933 
1 1 1    2   18    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18   10 o  134.639   3.6834  133.436   4.3098  135.842   5.9746 -2.406311 7.366823 
1 1 1    2   18   11 o   94.886   2.2367   92.654   2.7140   97.118   3.5560 -4.463554 4.473322 
1 1 1    2   18   12 o   60.789   1.7027   57.532   2.1242   64.046   2.6616 -6.513569 3.405352 
1 1 1    2   18   13 o  105.109   2.8286  108.651   3.2108  101.566   4.6578 7.085037 5.657258 
1 1 1    2   18   14 o  165.062   4.4644  165.776   4.8925  164.349   7.4690 1.427521 8.928724 
1 1 1    2   18   15 o  192.951   5.1958  190.548   5.6983  195.354   8.6899 -4.806198 10.39162 
1 1 1    2   18   16 o  135.438   4.6130  153.027   5.5986  117.848   7.3332 35.17976 9.226059 
1 1 1    2   18   17 o   78.265   2.4946   76.913   2.8048   79.618   4.1261 -2.704971 4.989192 
1 1 1    2   18   18 o   72.917   2.7795   80.981   2.4162   64.852   5.0063 16.12899 5.558918 
1 1 1    2   18   19 o  126.015   3.6300  122.249   4.0930  129.781   5.9962 -7.532127 7.259963 
1 1 1    2   18   20 o   85.625   2.9179   83.717   3.2657   87.534   4.8365 -3.817734 5.835742 
1 1 1    2   18   21 o   30.703   2.6959   33.266   2.8216   28.140   4.5945 5.126158 5.391741 
1 1 1    2   18   22 o   34.813   3.3727   36.262   4.7490   33.363   4.7904 2.898968 6.745480 
1 1 1    2   18   23 o   23.607   4.0754   26.361   5.5488   20.852   5.9705 5.509146 8.150833 
1 1 1    2   18   24 o   20.906   4.3630   22.151   6.1662   19.660   6.1743 2.491480 8.726087 
1 1 1    2   18   25 o   24.225   4.2885   24.301   6.3743   24.149   5.7388 0.1522026 8.577011 
1 1 1    2   18   26 o   33.881   3.3314   33.671   4.9192   34.091   4.4938 -0.4197578 6.662789 
1 1 1    2   18   27 o   36.655   3.9168   18.837   6.9453   54.472   3.6231 -35.63503 7.833516 
1 1 1    2   18   28 o   30.322   3.6743   16.087   6.4370   44.558   3.5451 -28.47044 7.348673 
1 1 1    2   18   29 o   22.253   4.5914   24.172   6.8650   20.334   6.0988 3.838329 9.182819 
1 1 1    2   18   30 o   37.090   3.2352   37.301   4.9463   36.879   4.1713 0.4224892 6.470353 
1 1 1    2   18   31 o   15.672   4.3391   13.388   5.9964   17.957   6.2733 -4.569488 8.678178 
1 1 1    2   18   32 o   18.616   4.5077   16.458   6.5357   20.773   6.2098 -4.315411 9.015368 
1 1 1    2   19    0 o   36.084   2.1136   35.875   2.3459   36.293   3.5165 -0.4172783 4.227154 
1 1 1    2   19    1 o   79.491   2.2956   78.772   2.6018   80.210   3.7827 -1.438042 4.591140 
1 1 1    2   19    2 o  116.535   3.1775  116.227   3.3900  116.842   5.3754 -0.6145630 6.355045 
1 1 1    2   19    3 o   83.430   2.1476   82.611   2.6573   84.249   3.3745 -1.637665 4.295130 
1 1 1    2   19    4 o   48.157   1.7489   48.840   2.0345   47.473   2.8453 1.367233 3.497819 
1 1 1    2   19    5 o  118.538   3.3708  117.979   3.7419  119.096   5.6078 -1.117348 6.741593 
1 1 1    2   19    6 f   44.658   1.9126   41.573   2.2817   47.744   3.0700 -6.171230 3.825107 
1 1 1    2   19    7 o   68.323   2.1060   66.827   2.2753   69.820   3.5445 -2.992271 4.211905 
1 1 1    2   19    8 o  110.402   2.6959  108.596   3.6093  112.209   4.0054 -3.612320 5.391729 
1 1 1    2   19    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   19   11 o   95.310   2.6950   98.028   2.8914   92.593   4.5488 5.435028 5.390019 
1 1 1    2   19   12 o  109.980   2.9643  109.975   3.2368  109.986   4.9670 -0.1096344E-01 5.928587 
1 1 1    2   19   13 o   66.463   2.1932   59.189   2.7106   73.736   3.4487 -14.54663 4.386422 
1 1 1    2   19   14 o   19.587   3.2165   16.915   4.3366   22.258   4.7515 -5.342798 6.432901 
1 1 1    2   19   15 f   42.073   2.0751   44.803   2.2674   39.342   3.4760 5.460594 4.150148 
1 1 1    2   19   16 o   26.302   2.7793   28.213   3.1566   24.391   4.5754 3.822208 5.558638 
1 1 1    2   19   17 o  138.409   4.5418  143.085   4.2115  133.734   8.0484 9.350922 9.083648 
1 1 1    2   19   18 o   84.422   2.9393   76.114   3.0885   92.729   5.0019 -16.61504 5.878608 
1 1 1    2   19   19 o   42.491   2.2171   41.505   2.6213   43.478   3.5764 -1.973206 4.434195 
1 1 1    2   19   20 o   60.825   2.3822   60.537   3.2000   61.113   3.5298 -0.5757866 4.764411 
1 1 1    2   19   21 o   54.284   2.5386   54.969   3.7025   53.599   3.4741 1.370380 5.077157 
1 1 1    2   19   22 o   60.708   2.7259   59.729   4.0903   61.687   3.6045 -1.957489 5.451837 
1 1 1    2   19   23 o   14.986   3.7725   15.006   5.0652   14.966   5.5920 0.3919506E-01 7.545009 
1 1 1    2   19   24 o   44.099   2.8603   38.303   3.2699   49.894   4.6940 -11.59170 5.720638 
1 1 1    2   19   25 o   27.676   3.8574   29.112   5.3452   26.240   5.5631 2.872202 7.714894 
1 1 1    2   19   26 o   55.263   2.7832   54.955   4.1434   55.571   3.7171 -0.6162872 5.566347 
1 1 1    2   19   27 o   34.758   3.3254   34.363   5.2806   35.154   4.0433 -0.7911568 6.650767 
1 1 1    2   19   28 o   38.800   4.1388   18.510   7.3895   59.089   3.7303 -40.57872 8.277681 
1 1 1    2   19   29 o   14.207   4.3141   15.117   6.4007   13.297   5.7857 1.819904 8.628105 
1 1 1    2   19   30 o   24.516   4.6097   23.591   6.9023   25.440   6.1119 -1.848995 9.219384 
1 1 1    2   19   31 o   14.799   4.2984   13.236   6.1469   16.363   6.0100 -3.126871 8.596785 
1 1 1    2   19   32 f   16.142   4.5016   14.268   6.3609   18.017   6.3715 -3.749130 9.003139 
1 1 1    2   20    0 o   59.125   2.0587   57.300   2.3303   60.950   3.3946 -3.649265 4.117474 
1 1 1    2   20    1 o   76.690   2.3767   79.827   2.5162   73.554   4.0328 6.273407 4.753371 
1 1 1    2   20    2 o  133.320   3.2147  134.789   3.9199  131.851   5.0961 2.938400 6.429332 
1 1 1    2   20    3 o   18.581   2.7963   24.941   2.9973   12.220   4.7216 12.72178 5.592630 
1 1 1    2   20    4 o   45.040   1.7276   44.560   2.0989   45.520   2.7446 -0.9605293 3.455203 
1 1 1    2   20    5 o   88.562   2.5696   89.266   2.8107   87.859   4.3025 1.406975 5.139253 
1 1 1    2   20    6 o   60.860   2.0520   60.891   2.3496   60.830   3.3649 0.6098938E-01 4.104054 
1 1 1    2   20    7 o  100.236   2.7306   94.715   3.4369  105.757   4.2440 -11.04246 5.461161 
1 1 1    2   20    8 o   70.536   2.1435   68.590   2.5349   72.482   3.4572 -3.892136 4.286942 
1 1 1    2   20    9 o   82.080   2.5260   82.080   2.5260  ?   ?       ?      ? 
1 1 1    2   20   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   20   11 o   45.984   2.2922   45.984   2.2922  ?   ?       ?      ? 
1 1 1    2   20   12 o   48.141   1.9593   48.450   2.2624   47.832   3.1996 0.6181908 3.918677 
1 1 1    2   20   13 o   38.401   2.0879   33.725   2.7684   43.076   3.1263 -9.351891 4.175889 
1 1 1    2   20   14 o   67.458   2.1624   67.628   2.4164   67.287   3.5867 0.3414383 4.324737 
1 1 1    2   20   15 o   30.075   2.2914   30.214   2.9766   29.936   3.4845 0.2784462 4.582732 
1 1 1    2   20   16 o   46.943   2.0933   46.456   2.4407   47.429   3.4015 -0.9727325 4.186525 
1 1 1    2   20   17 o   44.454   1.9482   47.957   2.3223   40.951   3.1286 7.005386 3.896318 
1 1 1    2   20   18 o   60.536   2.2608   58.998   2.6509   62.073   3.6629 -3.074406 4.521529 
1 1 1    2   20   19 o   43.298   2.2722   46.831   2.2609   39.764   3.9420 7.067184 4.544336 
1 1 1    2   20   20 o   46.678   1.8479   45.296   2.3837   48.059   2.8245 -2.762947 3.695881 
1 1 1    2   20   21 o   53.208   2.1754   54.962   2.3325   51.454   3.6726 3.507206 4.350719 
1 1 1    2   20   22 o   19.759   4.0112   20.006   5.4777   19.511   5.8612 0.4954319 8.022426 
1 1 1    2   20   23 o   44.570   2.3673   43.402   3.1617   45.737   3.5241 -2.334526 4.734559 
1 1 1    2   20   24 f   35.680   2.8365   39.669   3.3108   31.690   4.6066 7.978626 5.672914 
1 1 1    2   20   25 o   32.817   3.4489   23.589   5.7092   42.044   3.8709 -18.45527 6.897782 
1 1 1    2   20   26 o   63.622   3.9730   65.461   4.8894   61.783   6.2636 3.677399 7.945986 
1 1 1    2   20   27 f   28.779   4.0729   31.183   5.6565   26.375   5.8617 4.807367 8.145868 
1 1 1    2   20   28 o   37.192   3.6248   33.280   6.0458   41.105   4.0006 -7.824722 7.249599 
1 1 1    2   20   29 o   15.360   4.5177   15.181   6.8361   15.540   5.9082 -0.3582659 9.035496 
1 1 1    2   20   30 o   14.956   4.3058   15.375   6.3889   14.538   5.7741 0.8376398 8.611564 
1 1 1    2   20   31 o   20.627   4.6636   20.815   6.8741   20.439   6.3042 0.3753433 9.327157 
1 1 1    2   21    0 o   59.411   2.0356   60.696   2.3729   58.125   3.3082 2.571243 4.071279 
1 1 1    2   21    1 o   65.187   1.9428   63.505   2.2941   66.869   3.1361 -3.363667 3.885633 
1 1 1    2   21    2 o   94.953   2.4779   94.637   2.8374   95.268   4.0631 -0.6309280 4.955799 
1 1 1    2   21    3 o   64.706   2.1384   65.428   2.4160   63.984   3.5289 1.443947 4.276733 
1 1 1    2   21    4 o   64.437   2.0693   64.956   2.2925   63.918   3.4456 1.037682 4.138567 
1 1 1    2   21    5 o  103.243   2.8573  104.607   2.9755  101.879   4.8788 2.728157 5.714565 
1 1 1    2   21    6 o   61.917   2.0579   63.558   2.1956   60.276   3.4813 3.282440 4.115790 
1 1 1    2   21    7 o   48.803   2.0063   49.582   2.2528   48.025   3.3206 1.557278 4.012614 
1 1 1    2   21    8 o   60.142   2.1179   60.884   2.3643   59.400   3.5146 1.483654 4.235847 
1 1 1    2   21    9 o   56.460   2.2774   56.460   2.2774  ?   ?       ?      ? 
1 1 1    2   21   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   21   11 o   72.576   2.6896   72.576   2.6896  ?   ?       ?      ? 
1 1 1    2   21   12 o   15.991   4.7094   15.991   4.7094  ?   ?       ?      ? 
1 1 1    2   21   13 o   57.281   2.2429   57.914   2.3647   56.648   3.8120 1.265697 4.485889 
1 1 1    2   21   14 o   16.323   3.5240   14.744   4.7446   17.902   5.2119 -3.158546 7.048058 
1 1 1    2   21   15 f   35.510   2.2878   39.123   2.4679   31.897   3.8530 7.225550 4.575633 
1 1 1    2   21   16 o   29.344   2.4833   28.406   3.2482   30.283   3.7573 -1.876957 4.966697 
1 1 1    2   21   17 o   61.379   2.1840   62.559   2.2752   60.198   3.7286 2.361038 4.367971 
1 1 1    2   21   18 o   18.491   3.7415   15.532   4.8982   21.451   5.6570 -5.918580 7.482920 
1 1 1    2   21   19 f   11.444   3.4294   11.297   4.6194   11.591   5.0700 -0.2945948 6.858888 
1 1 1    2   21   20 o   39.351   2.4583   38.085   3.2430   40.617   3.6954 -2.531914 4.916619 
1 1 1    2   21   21 o   17.584   4.6458   12.957   5.2829   22.212   7.6436 -9.254626 9.291586 
1 1 1    2   21   22 o   83.437   3.9466   89.996   6.3020   76.878   4.7526 13.11779 7.893218 
1 1 1    2   21   23 o   26.536   3.5122   17.850   5.7965   35.221   3.9678 -17.37098 7.024442 
1 1 1    2   21   24 o   30.359   3.3582   24.079   5.2411   36.639   4.2001 -12.55917 6.716386 
1 1 1    2   21   25 o   20.710   3.5360   26.555   4.3590   14.865   5.5688 11.69021 7.071904 
1 1 1    2   21   26 o   41.215   2.7525   43.643   3.3604   38.787   4.3604 4.856197 5.505009 
1 1 1    2   21   27 o   16.331   4.0701   16.271   5.6137   16.390   5.8947 -0.1192722 8.140107 
1 1 1    2   21   28 o   13.027   3.7022   11.651   4.7967   14.402   5.6407 -2.750131 7.404440 
1 1 1    2   21   29 o   34.802   3.9825   35.804   4.1918   33.800   6.7727 2.003639 7.964934 
1 1 1    2   21   30 o   15.413   3.9866   15.411   5.3030   15.415   5.9540 -0.4624367E-02 7.973210 
1 1 1    2   21   31 o   13.144   4.0972   13.418   6.0567   12.869   5.5194 0.5495691 8.194317 
1 1 1    2   22    0 o   35.946   2.0350   32.776   2.4447   39.116   3.2538 -6.340538 4.069899 
1 1 1    2   22    1 o   49.725   1.8063   48.571   2.2019   50.880   2.8641 -2.309723 3.612642 
1 1 1    2   22    2 o   46.782   2.4121   46.782   2.4121  ?   ?       ?      ? 
1 1 1    2   22    3 o   55.484   1.9157   53.984   2.2692   56.983   3.0872 -2.998993 3.831407 
1 1 1    2   22    4 o   65.266   1.9640   64.213   2.2290   66.319   3.2343 -2.105186 3.927997 
1 1 1    2   22    5 o   68.576   2.1361   66.562   2.4055   70.591   3.5306 -4.029213 4.272149 
1 1 1    2   22    6 o  109.938   3.1110  109.289   3.4846  110.587   5.1548 -1.297379 6.222084 
1 1 1    2   22    7 o   47.089   1.8971   47.019   2.3350   47.159   2.9907 -0.1394310 3.794274 
1 1 1    2   22    8 o   57.883   1.9320   57.717   2.4517   58.049   2.9867 -0.3320007 3.864095 
1 1 1    2   22    9 o   65.292   2.0347   66.633   2.3342   63.951   3.3335 2.681683 4.069491 
1 1 1    2   22   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   12 o  104.427   3.0620  104.427   3.0620  ?   ?       ?      ? 
1 1 1    2   22   13 o   56.452   2.3261   56.452   2.3261  ?   ?       ?      ? 
1 1 1    2   22   14 o   31.752   2.2944   31.590   2.7627   31.913   3.6639 -0.3227463 4.588777 
1 1 1    2   22   15 o   45.862   1.9997   47.219   2.3654   44.506   3.2248 2.713505 3.999314 
1 1 1    2   22   16 o   35.350   2.2280   34.680   2.6969   36.020   3.5471 -1.339630 4.455929 
1 1 1    2   22   17 o   46.414   2.0304   47.019   2.3090   45.810   3.3406 1.208916 4.060877 
1 1 1    2   22   18 o   30.496   2.8762   28.933   3.8990   32.058   4.2293 -3.125313 5.752339 
1 1 1    2   22   19 o   47.731   2.2684   49.394   2.5546   46.068   3.7492 3.326805 4.536795 
1 1 1    2   22   20 o   17.559   3.9758   14.048   5.3932   21.070   5.8431 -7.022167 7.951689 
1 1 1    2   22   21 o   40.070   3.1061   29.358   4.6586   50.781   4.1096 -21.42284 6.212179 
1 1 1    2   22   22 o   46.058   2.7743   44.491   3.3130   47.624   4.4510 -3.132423 5.548648 
1 1 1    2   22   23 o   33.405   2.9063   31.215   4.0482   35.596   4.1711 -4.381294 5.812557 
1 1 1    2   22   24 o   22.024   4.0700   23.675   5.2085   20.373   6.2554 3.301786 8.139965 
1 1 1    2   22   25 o   40.790   2.7308   41.751   3.4148   39.828   4.2624 1.922535 5.461621 
1 1 1    2   22   26 o   18.060   4.2330   13.408   5.6273   22.712   6.3250 -9.304338 8.465942 
1 1 1    2   22   27 o   12.909   3.8250   10.991   4.7607   14.827   5.9881 -3.836113 7.649952 
1 1 1    2   22   28 o   29.585   3.2759   29.350   4.7246   29.821   4.5391 -0.4718990 6.551782 
1 1 1    2   22   29 o   12.284   4.0030   11.854   5.3244   12.713   5.9789 -0.8592377 8.006063 
1 1 1    2   22   30 o   12.928   3.7965   11.863   5.0099   13.992   5.7058 -2.129134 7.593090 
1 1 1    2   23    0 o   66.164   2.1033   66.810   2.3727   65.519   3.4735 1.290840 4.206542 
1 1 1    2   23    1 o   35.027   2.1675   34.920   2.5993   35.134   3.4693 -0.2132034 4.335012 
1 1 1    2   23    2 o   49.445   1.9843   49.502   2.3073   49.389   3.2290 0.1135483 3.968584 
1 1 1    2   23    3 o   78.387   2.1800   79.192   2.6637   77.583   3.4518 1.608559 4.360020 
1 1 1    2   23    4 o  128.323   3.4908  127.595   4.0815  129.052   5.6642 -1.456512 6.981513 
1 1 1    2   23    5 o  101.387   2.7501   98.400   3.3523  104.373   4.3606 -5.973289 5.500245 
1 1 1    2   23    6 o   25.633   2.7540   23.403   3.6012   27.863   4.1676 -4.460165 5.507969 
1 1 1    2   23    7 o   18.954   3.1809   20.199   3.9657   17.709   4.9746 2.490334 6.361854 
1 1 1    2   23    8 o   51.380   1.9959   53.552   2.2779   49.207   3.2781 4.345337 3.991787 
1 1 1    2   23    9 o   41.787   2.1186   42.789   2.3442   40.785   3.5298 2.004070 4.237286 
1 1 1    2   23   10 o   69.988   2.5080   69.988   2.5080  ?   ?       ?      ? 
1 1 1    2   23   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   12 o   35.244   2.6700   35.244   2.6700  ?   ?       ?      ? 
1 1 1    2   23   13 o   24.654   3.2915   24.654   3.2915  ?   ?       ?      ? 
1 1 1    2   23   14 o   34.252   2.5529   34.252   2.5529  ?   ?       ?      ? 
1 1 1    2   23   15 f   28.927   3.0748   33.154   3.3747   24.699   5.1410 8.455147 6.149637 
1 1 1    2   23   16 o   17.940   3.5921   17.051   4.8037   18.828   5.3421 -1.777445 7.184248 
1 1 1    2   23   17 o   41.784   2.3517   43.012   2.9939   40.556   3.6273 2.455997 4.703302 
1 1 1    2   23   18 o   16.974   3.8045   13.069   5.2632   20.879   5.4950 -7.809862 7.608914 
1 1 1    2   23   19 f   35.833   2.3371   32.972   3.1877   38.693   3.4187 -5.720997 4.674268 
1 1 1    2   23   20 o   53.096   3.2122   53.640   5.1856   52.553   3.7925 1.087151 6.424408 
1 1 1    2   23   21 o   38.081   2.6097   31.872   3.8402   44.290   3.5348 -12.41873 5.219363 
1 1 1    2   23   22 o   29.521   4.3112   31.042   4.1422   28.000   7.5623 3.041660 8.622457 
1 1 1    2   23   23 o   14.405   3.9628   15.180   5.6511   13.629   5.5569 1.551080 7.925566 
1 1 1    2   23   24 o   27.583   3.4840   33.119   3.7566   22.048   5.8687 11.07107 6.968022 
1 1 1    2   23   25 o   43.435   2.9581   33.879   4.6354   52.990   3.6761 -19.11076 5.916159 
1 1 1    2   23   26 o   30.814   3.7040   25.586   5.6721   36.043   4.7650 -10.45718 7.407970 
1 1 1    2   23   27 o   12.902   3.6437   14.834   5.2661   10.971   5.0373 3.863124 7.287398 
1 1 1    2   23   28 o   14.734   3.9777   14.294   5.2291   15.174   5.9955 -0.8797941 7.955466 
1 1 1    2   23   29 o   13.913   3.9976   14.498   5.7354   13.328   5.5704 1.170538 7.995200 
1 1 1    2   24    0 o   56.224   2.6613   57.654   2.4537   54.794   4.7233 2.859272 5.322667 
1 1 1    2   24    1 o   23.742   2.9166   22.066   4.2215   25.418   4.0256 -3.352491 5.833188 
1 1 1    2   24    2 o   19.390   4.2995   16.527   4.8364   22.252   7.1100 -5.724857 8.599007 
1 1 1    2   24    3 o   61.838   2.8320   62.045   2.3836   61.631   5.1381 0.4144936 5.664091 
1 1 1    2   24    4 o   17.144   3.4790   16.169   4.7331   18.120   5.1001 -1.950930 6.957943 
1 1 1    2   24    5 f   36.571   3.0428   34.832   3.0398   38.310   5.2721 -3.477737 6.085669 
1 1 1    2   24    6 o   18.162   4.4271   14.632   5.1093   21.692   7.2312 -7.059974 8.854124 
1 1 1    2   24    7 o   62.375   2.1297   62.972   2.7559   61.778   3.2476 1.194439 4.259304 
1 1 1    2   24    8 o   55.453   2.9381   54.951   2.9417   55.955   5.0868 -1.004524 5.876146 
1 1 1    2   24    9 o   47.578   2.8784   46.966   2.4322   48.191   5.2178 -1.224564 5.756819 
1 1 1    2   24   10 o   32.089   3.1445   32.089   3.1445  ?   ?       ?      ? 
1 1 1    2   24   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   24   12 f   65.343   2.4167   65.343   2.4167  ?   ?       ?      ? 
1 1 1    2   24   13 o   14.225   5.2168   14.225   5.2168  ?   ?       ?      ? 
1 1 1    2   24   14 o   39.059   2.9999   39.059   2.9999  ?   ?       ?      ? 
1 1 1    2   24   15 o   36.874   3.9875   36.874   3.9875  ?   ?       ?      ? 
1 1 1    2   24   16 o   39.873   3.2555   39.873   3.2555  ?   ?       ?      ? 
1 1 1    2   24   17 o   20.777   3.7210   23.091   4.8152   18.462   5.6744 4.628719 7.442082 
1 1 1    2   24   18 o   28.457   2.7468   26.867   3.6327   30.047   4.1211 -3.179707 5.493604 
1 1 1    2   24   19 o   13.438   3.7361   11.849   4.8434   15.027   5.6898 -3.177535 7.472137 
1 1 1    2   24   20 o   28.891   3.7336   35.662   4.5398   22.121   5.9287 13.54113 7.467258 
1 1 1    2   24   21 f   24.554   4.4506   23.657   5.0626   25.451   7.3214 -1.794201 8.901235 
1 1 1    2   24   22 o   12.141   3.7088   11.630   5.1412   12.652   5.3468 -1.022005 7.417571 
1 1 1    2   24   23 o   36.582   2.8119   40.107   3.5345   33.057   4.3742 7.049370 5.623777 
1 1 1    2   24   24 o   23.477   4.0816   25.933   5.2011   21.021   6.2919 4.911785 8.163236 
1 1 1    2   24   25 o   21.839   4.9384   15.732   5.8953   27.945   7.9245 -12.21253 9.876898 
1 1 1    2   24   26 o   16.351   4.2954   14.650   5.8644   18.051   6.2778 -3.401452 8.590809 
1 1 1    2   24   27 o   25.853   4.0502   27.828   5.1550   23.878   6.2484 3.950037 8.100396 
1 1 1    2   24   28 o   22.377   4.0010   17.649   5.6456   27.105   5.6709 -9.455200 8.001987 
1 1 1    2   25    0 o   47.990   2.8607   48.845   2.6102   47.136   5.0912 1.708942 5.721325 
1 1 1    2   25    1 o   41.740   3.0828   44.845   2.5507   38.636   5.6132 6.209393 6.165513 
1 1 1    2   25    2 o   67.440   2.1316   68.886   2.6961   65.994   3.3023 2.892448 4.263135 
1 1 1    2   25    3 o   33.805   3.4395   35.548   2.7665   32.063   6.2982 3.484802 6.879010 
1 1 1    2   25    4 f   16.950   4.4251   14.304   5.3770   19.597   7.0296 -5.292766 8.850267 
1 1 1    2   25    5 o   19.376   3.6489   23.351   5.0573   15.402   5.2614 7.948444 7.297852 
1 1 1    2   25    6 o   17.463   4.7270   16.962   6.3153   17.964   7.0353 -1.002310 9.454030 
1 1 1    2   25    7 o   66.511   2.1474   67.320   2.5324   65.702   3.4687 1.618279 4.294717 
1 1 1    2   25    8 o   30.883   3.9259   35.065   2.7944   26.700   7.3377 8.364716 7.851815 
1 1 1    2   25    9 o   56.018   3.0019   54.996   3.6221   57.039   4.7880 -2.042290 6.003724 
1 1 1    2   25   10 o   71.425   2.9125   71.425   2.9125  ?   ?       ?      ? 
1 1 1    2   25   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   25   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   25   13 o   17.908   4.8892   17.908   4.8892  ?   ?       ?      ? 
1 1 1    2   25   14 f   26.307   4.1170   26.307   4.1170  ?   ?       ?      ? 
1 1 1    2   25   15 o   51.057   2.4572   51.057   2.4572  ?   ?       ?      ? 
1 1 1    2   25   16 o   13.975   5.3596   13.975   5.3596  ?   ?       ?      ? 
1 1 1    2   25   17 o   21.061   5.3696   21.061   5.3696  ?   ?       ?      ? 
1 1 1    2   25   18 o   18.888   3.7985   19.369   4.7060   18.408   5.9638 0.9609299 7.596953 
1 1 1    2   25   19 o   32.633   2.8836   31.820   3.9276   33.446   4.2230 -1.625650 5.767132 
1 1 1    2   25   20 o   33.849   3.5416   31.787   3.9688   35.911   5.8670 -4.124611 7.083294 
1 1 1    2   25   21 o   67.322   3.1620   70.058   5.2878   64.586   3.4687 5.472374 6.324008 
1 1 1    2   25   22 o   15.788   4.1269   14.873   5.7287   16.703   5.9419 -1.829997 8.253754 
1 1 1    2   25   23 f   19.225   4.2610   19.759   5.6894   18.692   6.3447 1.067646 8.521988 
1 1 1    2   25   24 o   30.155   3.4449   30.588   4.3893   29.723   5.3107 0.8644238 6.889836 
1 1 1    2   25   25 o   13.228   3.7812   10.831   4.9675   15.624   5.7020 -4.793172 7.562390 
1 1 1    2   25   26 o   14.940   4.5558   13.441   5.5879   16.439   7.1970 -2.998322 9.111628 
1 1 1    2   25   27 o   16.710   4.4117   14.860   5.8574   18.560   6.5986 -3.700058 8.823356 
1 1 1    2   26    0 o   51.640   2.2987   53.830   2.8469   49.449   3.6098 4.381355 4.597354 
1 1 1    2   26    1 o   48.297   2.9913   49.263   3.1899   47.331   5.0612 1.931423 5.982613 
1 1 1    2   26    2 o   15.597   4.2168   14.517   4.9612   16.677   6.8201 -2.159508 8.433697 
1 1 1    2   26    3 o   28.464   2.5985   27.457   3.4726   29.471   3.8665 -2.013729 5.196961 
1 1 1    2   26    4 o   14.799   4.2383   10.526   4.7081   19.071   7.0489 -8.544536 8.476636 
1 1 1    2   26    5 o   22.145   3.5427   23.851   4.9275   20.440   5.0915 3.411034 7.085439 
1 1 1    2   26    6 o   15.427   4.3076   11.939   4.8079   18.916   7.1489 -6.977351 8.615200 
1 1 1    2   26    7 o   14.684   4.2786   12.247   4.9166   17.122   7.0037 -4.874995 8.557119 
1 1 1    2   26    8 o   21.421   3.7104   19.611   5.3408   23.231   5.1521 -3.620131 7.420831 
1 1 1    2   26    9 o   29.992   4.1210   30.438   3.9262   29.547   7.2468 0.8919449 8.242040 
1 1 1    2   26   10 o   21.570   4.6045   21.570   4.6045  ?   ?       ?      ? 
1 1 1    2   26   11 o   25.118   4.8650   25.118   4.8650  ?   ?       ?      ? 
1 1 1    2   26   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   26   13 o   34.687   3.5100   34.687   3.5100  ?   ?       ?      ? 
1 1 1    2   26   14 o   11.341   4.6851   11.341   4.6851  ?   ?       ?      ? 
1 1 1    2   26   15 o   37.420   4.2921   37.420   4.2921  ?   ?       ?      ? 
1 1 1    2   26   16 o   25.507   4.7802   25.507   4.7802  ?   ?       ?      ? 
1 1 1    2   26   17 o   16.111   5.1067   16.111   5.1067  ?   ?       ?      ? 
1 1 1    2   26   18 o   14.470   5.5079   14.470   5.5079  ?   ?       ?      ? 
1 1 1    2   26   19 o   14.130   3.9439   13.110   5.3402   15.150   5.8051 -2.039904 7.887820 
1 1 1    2   26   20 o   15.819   4.0881   16.456   5.7418   15.181   5.8208 1.274909 8.176184 
1 1 1    2   26   21 o   32.678   2.8988   31.272   3.4031   34.084   4.6937 -2.811981 5.797564 
1 1 1    2   26   22 o   20.368   3.9998   17.709   5.3250   23.027   5.9697 -5.317562 7.999523 
1 1 1    2   26   23 o   17.475   4.0620   16.896   5.2078   18.054   6.2354 -1.157991 8.124087 
1 1 1    2   26   24 o   11.395   3.5530   11.144   4.8727   11.645   5.1721 -0.5017109 7.105923 
1 1 1    2   26   25 o   23.477   4.0759   20.639   5.9275   26.315   5.5960 -5.675655 8.151713 
1 1 1    2   27    0 o   14.458   4.2976   12.028   5.1256   16.887   6.8997 -4.859534 8.595193 
1 1 1    2   27    1 o   25.695   4.3186   29.206   4.3125   22.183   7.4836 7.022575 8.637239 
1 1 1    2   27    2 o   19.111   3.5932   22.018   4.6564   16.205   5.4738 5.812897 7.186441 
1 1 1    2   27    3 o   34.816   3.4063   36.580   2.9588   33.052   6.1364 3.527958 6.812525 
1 1 1    2   27    4 o   29.426   2.7806   27.497   4.0953   31.355   3.7623 -3.858376 5.561181 
1 1 1    2   27    5 o   13.567   4.1627   11.928   5.0061   15.205   6.6521 -3.277402 8.325353 
1 1 1    2   27    6 o   18.117   3.5358   21.214   4.5766   15.020   5.3909 6.193833 7.071574 
1 1 1    2   27    7 o   54.797   3.0332   53.404   3.0715   56.189   5.2313 -2.785149 6.066385 
1 1 1    2   27    8 o   33.807   2.7774   34.421   3.6974   33.193   4.1455 1.227821 5.554802 
1 1 1    2   27    9 o   58.305   2.9968   59.334   3.0806   57.276   5.1412 2.058483 5.993510 
1 1 1    2   27   10 o   41.749   3.2505   41.749   3.2505  ?   ?       ?      ? 
1 1 1    2   27   11 o   10.069   4.4764   10.069   4.4764  ?   ?       ?      ? 
1 1 1    2   27   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   27   13 o   30.644   3.2620   30.644   3.2620  ?   ?       ?      ? 
1 1 1    2   27   14 o   16.837   6.3889   16.837   6.3889  ?   ?       ?      ? 
1 1 1    2   27   15 o   13.017   5.3545   13.017   5.3545  ?   ?       ?      ? 
1 1 1    2   27   16 o   14.488   5.1969   14.488   5.1969  ?   ?       ?      ? 
1 1 1    2   27   17 o   16.664   5.7740   16.664   5.7740  ?   ?       ?      ? 
1 1 1    2   27   18 o   15.007   5.5774   15.007   5.5774  ?   ?       ?      ? 
1 1 1    2   27   19 o   24.943   4.0677   24.943   4.0677  ?   ?       ?      ? 
1 1 1    2   27   20 o   33.253   3.5296   33.253   3.5296  ?   ?       ?      ? 
1 1 1    2   27   21 o   33.491   3.0226   34.023   3.4271   32.959   4.9799 1.063690 6.045254 
1 1 1    2   27   22 o   30.925   3.3352   32.766   3.9139   29.083   5.4015 3.683052 6.670407 
1 1 1    2   27   23 o   13.597   3.8945   15.401   5.7949   11.794   5.2045 3.606507 7.788970 
1 1 1    2   27   24 f   12.141   3.6488   12.788   5.1020   11.494   5.2177 1.294374 7.297562 
1 1 1    2   28    0 o   15.180   3.7867   14.676   5.1998   15.684   5.5063 -1.008650 7.573444 
1 1 1    2   28    1 o   23.534   4.4912   25.050   4.9753   22.019   7.4786 3.031322 8.982374 
1 1 1    2   28    2 o   14.170   4.2924   12.104   5.2255   16.237   6.8112 -4.133280 8.584813 
1 1 1    2   28    3 o   11.820   3.4236   14.349   5.2601   9.2916   4.3836 5.057267 6.847235 
1 1 1    2   28    4 o   13.888   4.2457   11.508   5.0195   16.267   6.8489 -4.758567 8.491375 
1 1 1    2   28    5 o   27.249   4.4225   27.831   4.5545   26.666   7.5823 1.165493 8.845044 
1 1 1    2   28    6 o   19.750   4.1221   23.290   4.4855   16.209   6.9172 7.080809 8.244268 
1 1 1    2   28    7 o   19.641   4.6645   19.617   5.6344   19.666   7.4354 -0.4883385E-01 9.329082 
1 1 1    2   28    8 o   24.524   3.3781   24.656   4.0472   24.391   5.4099 0.2648945 6.756246 
1 1 1    2   28    9 o   15.154   4.4191   14.793   5.6022   15.514   6.8359 -0.7217140 8.838209 
1 1 1    2   28   10 o   18.570   5.2225   18.570   5.2225  ?   ?       ?      ? 
1 1 1    2   28   11 o   14.435   5.5220   14.435   5.5220  ?   ?       ?      ? 
1 1 1    2   28   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   28   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   28   14 o   14.282   5.1949   14.282   5.1949  ?   ?       ?      ? 
1 1 1    2   28   15 o   19.183   5.6758   19.183   5.6758  ?   ?       ?      ? 
1 1 1    2   28   16 o   12.075   5.2128   12.075   5.2128  ?   ?       ?      ? 
1 1 1    2   28   17 o   18.249   5.7447   18.249   5.7447  ?   ?       ?      ? 
1 1 1    2   28   18 o   11.873   4.8425   11.873   4.8425  ?   ?       ?      ? 
1 1 1    2   28   19 o   17.155   5.6240   17.155   5.6240  ?   ?       ?      ? 
1 1 1    2   28   20 o   13.940   5.5687   13.940   5.5687  ?   ?       ?      ? 
1 1 1    2   28   21 o   14.179   5.7290   14.179   5.7290  ?   ?       ?      ? 
1 1 1    2   28   22 o   18.689   5.8420   18.689   5.8420  ?   ?       ?      ? 
1 1 1    2   29    0 o   15.929   3.9931   19.398   5.4197   12.460   5.8656 6.938191 7.986158 
1 1 1    2   29    1 o   11.768   3.6499   10.831   4.9392   12.706   5.3752 -1.875595 7.299855 
1 1 1    2   29    2 o   21.175   4.7016   19.048   5.8759   23.303   7.3413 -4.255680 9.403269 
1 1 1    2   29    3 o   13.180   4.0657   12.517   5.1595   13.843   6.2850 -1.325426 8.131479 
1 1 1    2   29    4 o   12.864   4.0752   11.657   5.1018   14.071   6.3562 -2.413967 8.150495 
1 1 1    2   29    5 o   15.453   3.9002   13.836   5.5219   17.069   5.5096 -3.233037 7.800435 
1 1 1    2   29    6 o   13.962   4.4173   13.498   5.9811   14.426   6.5020 -0.9277010 8.834555 
1 1 1    2   29    7 o   21.058   3.8185   19.744   5.5459   22.371   5.2503 -2.626930 7.636932 
1 1 1    2   29    8 o   21.814   4.2216   25.693   4.1959   17.935   7.3268 7.757883 8.443204 
1 1 1    2   29    9 o   26.832   4.5445   25.018   4.9743   28.647   7.6070 -3.628994 9.089062 
1 1 1    2   29   10 o   23.921   4.4953   23.921   4.4953  ?   ?       ?      ? 
1 1 1    2   29   11 o   35.144   3.9401   35.144   3.9401  ?   ?       ?      ? 
1 1 1    2   29   12 o   19.187   6.1316   19.187   6.1316  ?   ?       ?      ? 
1 1 1    2   29   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   29   14 o   21.921   5.5368   21.921   5.5368  ?   ?       ?      ? 
1 1 1    2   29   15 o   12.007   5.2414   12.007   5.2414  ?   ?       ?      ? 
1 1 1    2   29   16 o   28.706   3.6509   28.706   3.6509  ?   ?       ?      ? 
1 1 1    2   29   17 o   27.493   4.2772   27.493   4.2772  ?   ?       ?      ? 
1 1 1    2   29   18 o   21.917   5.5813   21.917   5.5813  ?   ?       ?      ? 
1 1 1    2   29   19 o   34.706   4.0175   34.706   4.0175  ?   ?       ?      ? 
1 1 1    2   30    4 f   18.527   4.4188   21.534   5.6918   15.520   6.7608 6.014693 8.837667 
1 1 1    2   30    5 o   14.938   4.2560   15.523   5.4954   14.352   6.5005 1.170284 8.512048 
1 1 1    2   30    6 o   16.465   4.1146   20.256   5.6551   12.675   5.9783 7.580994 8.229259 
1 1 1    2   30    7 f   35.590   2.7573   36.423   3.8192   34.757   3.9779 1.666031 5.514511 
1 1 1    2   30    8 o   29.037   4.9536   27.850   6.3482   30.223   7.6060 -2.372587 9.907151 
1 1 1    2   30    9 o   33.002   2.9483   31.652   4.4433   34.351   3.8763 -2.699253 5.896514 
1 1 1    2   30   10 o   24.514   5.5818   24.514   5.5818  ?   ?       ?      ? 
1 1 1    2   30   11 o   11.334   4.8749   11.334   4.8749  ?   ?       ?      ? 
1 1 1    2   30   12 o   14.393   5.6774   14.393   5.6774  ?   ?       ?      ? 
1 1 1    2   30   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   30   14 o   15.890   5.2224   15.890   5.2224  ?   ?       ?      ? 
1 1 1    2   30   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -27    0 o   24.098   3.7211   21.234   6.2151   26.961   4.0939 -5.726950 7.442261 
1 1 1    3  -26    0 f   14.423   4.3307   17.015   7.0268   11.831   5.0641 5.184095 8.661479 
1 1 1    3  -26    1 o   27.319   3.0370   29.406   4.4947   25.233   4.0854 4.172388 6.073964 
1 1 1    3  -26    2 f   17.564   5.2281   19.424   7.4728   15.705   7.3137 3.718977 10.45625 
1 1 1    3  -26    3 o   26.906   5.2627   25.874   7.5405   27.939   7.3433 -2.065199 10.52534 
1 1 1    3  -26    4 o   18.957   5.5538   19.129   7.4077   18.784   8.2768 0.3447227 11.10761 
1 1 1    3  -25    0 o   49.056   3.3016   47.583   5.6145   50.529   3.4756 -2.945782 6.603224 
1 1 1    3  -25    1 o   30.260   4.8870   32.778   4.2161   27.743   8.8178 5.034851 9.773913 
1 1 1    3  -25    2 o   18.642   4.7761   17.340   5.8568   19.945   7.5460 -2.605524 9.552143 
1 1 1    3  -25    3 f   16.407   5.1278   15.409   6.7136   17.405   7.7528 -1.995995 10.25569 
1 1 1    3  -25    4 o   20.770   5.6848   20.586   7.5140   20.954   8.5328 -0.3684750 11.36963 
1 1 1    3  -25    5 o   17.731   4.7914   22.915   7.5621   12.548   5.8860 10.36638 9.582856 
1 1 1    3  -25    6 o   19.591   5.5279   19.670   7.4616   19.513   8.1582 0.1570091 11.05583 
1 1 1    3  -25    7 o   13.109   4.3213   12.443   5.9127   13.775   6.3036 -1.332467 8.642674 
1 1 1    3  -24    0 o   29.054   3.7835   29.958   6.6545   28.149   3.6024 1.809103 7.567057 
1 1 1    3  -24    1 o   23.737   4.9064   20.447   7.3511   27.027   6.5001 -6.580410 9.812742 
1 1 1    3  -24    2 o   32.491   4.6113   32.309   3.8505   32.673   8.3804 -0.3641472 9.222672 
1 1 1    3  -24    3 o   16.287   5.0672   14.677   6.4838   17.896   7.7888 -3.218274 10.13438 
1 1 1    3  -24    4 o   18.359   5.0693   18.478   7.2166   18.239   7.1213 0.2392654 10.13865 
1 1 1    3  -24    5 o   21.591   5.6835   21.915   7.5226   21.266   8.5218 0.6492367 11.36707 
1 1 1    3  -24    6 o   17.792   5.2558   18.510   7.2983   17.075   7.5648 1.435593 10.51152 
1 1 1    3  -24    7 o   16.299   4.8651   17.510   7.1321   15.088   6.6188 2.421987 9.730130 
1 1 1    3  -24    8 o   19.819   5.5759   16.601   7.0116   23.037   8.6717 -6.436125 11.15175 
1 1 1    3  -24    9 o   18.716   5.4772   17.689   7.1878   19.744   8.2664 -2.055191 10.95434 
1 1 1    3  -23    0 o   15.005   4.6443   17.385   6.9787   12.624   6.1300 4.761663 9.288675 
1 1 1    3  -23    1 o   15.588   4.8967   13.501   6.1592   17.675   7.6140 -4.173855 9.793318 
1 1 1    3  -23    2 o   22.228   4.2905   21.186   5.2255   23.271   6.8064 -2.084888 8.580955 
1 1 1    3  -23    3 o   20.980   5.0933   19.308   7.2847   22.652   7.1205 -3.344957 10.18668 
1 1 1    3  -23    4 o   14.850   4.7867   14.398   6.4352   15.301   7.0878 -0.9031277 9.573365 
1 1 1    3  -23    5 o   20.328   5.5664   19.418   7.2850   21.237   8.4185 -1.819256 11.13288 
1 1 1    3  -23    6 o   19.906   5.1157   22.252   7.4978   17.559   6.9616 4.692673 10.23139 
1 1 1    3  -23    7 f   16.640   4.8578   10.752   4.8698   22.528   8.4071 -11.77631 9.715669 
1 1 1    3  -23    8 o   13.522   4.4232   10.890   4.9513   16.154   7.3309 -5.263955 8.846368 
1 1 1    3  -23    9 o   19.050   4.7014   16.581   5.7459   21.519   7.4429 -4.938581 9.402764 
1 1 1    3  -23   10 o   36.696   4.7892   39.448   6.0917   33.945   7.3917 5.503323 9.578396 
1 1 1    3  -23   11 o   17.615   5.2825   19.064   7.4618   16.166   7.4793 2.897671 10.56496 
1 1 1    3  -22    0 o   34.596   2.8706   31.151   3.8096   38.041   4.2951 -6.890106 5.741131 
1 1 1    3  -22    1 o   17.198   4.6335   15.922   6.6750   18.473   6.4284 -2.551507 9.267097 
1 1 1    3  -22    2 o   24.586   4.9307   23.031   5.0415   26.141   8.4753 -3.110359 9.861463 
1 1 1    3  -22    3 o   23.723   5.5372   23.803   7.2571   23.643   8.3653 0.1603565 11.07445 
1 1 1    3  -22    4 o   31.456   5.0645   34.984   5.6782   27.927   8.3877 7.056995 10.12896 
1 1 1    3  -22    5 o   62.405   3.4111   62.302   5.4609   62.509   4.0889 -0.2062454 6.822119 
1 1 1    3  -22    6 o   42.152   3.0196   39.571   3.7169   44.734   4.7600 -5.163319 6.039267 
1 1 1    3  -22    7 o   26.311   4.9435   23.769   5.2978   28.853   8.3477 -5.084530 9.886915 
1 1 1    3  -22    8 o   21.201   4.9110   21.494   5.3951   20.909   8.2076 0.5842075 9.821975 
1 1 1    3  -22    9 o   20.602   4.5433   21.880   5.4429   19.323   7.2760 2.557604 9.086578 
1 1 1    3  -22   10 o   17.088   4.7087   13.728   5.6352   20.448   7.5452 -6.720594 9.417326 
1 1 1    3  -22   11 o   17.315   4.7593   18.795   6.0617   15.835   7.3390 2.960501 9.518667 
1 1 1    3  -22   12 o   18.657   5.2834   17.796   7.2065   19.518   7.7282 -1.721924 10.56689 
1 1 1    3  -22   13 o   25.134   5.6473   23.777   7.7544   26.492   8.2119 -2.714750 11.29451 
1 1 1    3  -21    0 o   19.060   4.7957   16.114   5.2877   22.005   8.0022 -5.891495 9.591419 
1 1 1    3  -21    1 o   18.609   5.1688   14.598   6.3819   22.621   8.1325 -8.023212 10.33761 
1 1 1    3  -21    2 o   51.787   3.3459   51.886   3.1337   51.688   5.9128 0.1984940 6.691842 
1 1 1    3  -21    3 o   42.059   3.3961   41.573   5.0159   42.546   4.5798 -0.9724922 6.792184 
1 1 1    3  -21    4 o   42.684   3.3924   41.973   5.1002   43.395   4.4745 -1.422630 6.784773 
1 1 1    3  -21    5 o   16.661   4.3454   14.800   5.4378   18.522   6.7794 -3.722260 8.690810 
1 1 1    3  -21    6 o   43.500   4.3761   45.074   5.2874   41.927   6.9745 3.147888 8.752205 
1 1 1    3  -21    7 o   53.089   3.8526   50.746   5.3195   55.432   5.5743 -4.685764 7.705146 
1 1 1    3  -21    8 o   29.336   4.5845   34.741   5.7363   23.932   7.1529 10.80926 9.168937 
1 1 1    3  -21    9 o   40.259   3.8822   39.740   5.4124   40.779   5.5670 -1.038952 7.764364 
1 1 1    3  -21   10 o   48.309   3.6120   46.988   5.0484   49.629   5.1673 -2.641506 7.224077 
1 1 1    3  -21   11 o   52.953   4.3652   53.310   5.3928   52.595   6.8657 0.7149696 8.730377 
1 1 1    3  -21   12 o   36.540   4.8921   38.274   6.2832   34.807   7.5002 3.467693 9.784251 
1 1 1    3  -21   13 o   28.861   4.5040   31.687   4.7065   26.036   7.6805 5.650564 9.007909 
1 1 1    3  -21   14 o   25.947   4.7102   28.453   4.4357   23.441   8.3106 5.012421 9.420311 
1 1 1    3  -21   15 o   20.909   6.1709   19.855   7.9062   21.964   9.4769 -2.108824 12.34176 
1 1 1    3  -20    0 o   61.868   2.4911   61.454   3.4592   62.282   3.5855 -0.8275032 4.982193 
1 1 1    3  -20    1 o   21.346   4.0672   19.938   5.5470   22.753   5.9497 -2.815750 8.134384 
1 1 1    3  -20    2 o   56.387   2.5712   55.764   3.1659   57.010   4.0524 -1.245556 5.142472 
1 1 1    3  -20    3 f   39.971   2.5851   40.059   3.3657   39.883   3.9246 0.1756668 5.170131 
1 1 1    3  -20    4 o   54.655   3.9484   53.666   5.2690   55.645   5.8819 -1.978806 7.896749 
1 1 1    3  -20    5 o   16.468   4.7414   13.179   5.1114   19.757   7.9872 -6.577477 9.482703 
1 1 1    3  -20    6 f   25.521   5.4664   26.373   7.1085   24.669   8.3063 1.704458 10.93281 
1 1 1    3  -20    7 o   17.836   5.1349   17.336   6.9261   18.335   7.5827 -0.9998627 10.26975 
1 1 1    3  -20    8 o   15.994   4.4921   13.339   6.0813   18.649   6.6131 -5.310478 8.984153 
1 1 1    3  -20    9 o   22.788   4.4011   24.861   4.9105   20.715   7.3052 4.146309 8.802239 
1 1 1    3  -20   10 o   24.912   4.2756   22.184   5.1077   27.641   6.8581 -5.456863 8.551117 
1 1 1    3  -20   11 o   23.315   4.8904   25.437   4.9262   21.192   8.4497 4.244890 9.780808 
1 1 1    3  -20   12 o   34.409   5.6870   33.537   7.2898   35.282   8.7308 -1.744305 11.37395 
1 1 1    3  -20   13 o   21.305   5.3060   18.117   7.2274   24.493   7.7704 -6.376406 10.61198 
1 1 1    3  -20   14 f   17.238   5.0469   16.452   6.9106   18.024   7.3572 -1.571981 10.09379 
1 1 1    3  -20   15 o   19.495   5.4851   17.225   5.8452   21.764   9.2832 -4.538366 10.97011 
1 1 1    3  -20   16 o   13.260   4.4236   14.524   6.7543   11.996   5.7143 2.527934 8.847233 
1 1 1    3  -19    0 o   47.611   2.3475   50.049   3.2389   45.173   3.3988 4.875473 4.694968 
1 1 1    3  -19    1 o  131.763   3.9829  131.016   5.9537  132.510   5.2921 -1.494064 7.965709 
1 1 1    3  -19    2 o   91.051   2.8621   89.876   4.0514   92.225   4.0439 -2.349655 5.724270 
1 1 1    3  -19    3 o   51.870   2.3062   48.212   3.2460   55.528   3.2768 -7.315678 4.612392 
1 1 1    3  -19    4 o   14.870   3.9637   12.744   5.0717   16.997   6.0927 -4.252943 7.927361 
1 1 1    3  -19    5 o   35.422   2.8707   40.461   3.3688   30.383   4.6491 10.07845 5.741318 
1 1 1    3  -19    6 o   58.937   2.2952   57.978   3.3992   59.896   3.0850 -1.918793 4.590414 
1 1 1    3  -19    7 o   52.004   3.0524   53.048   2.8877   50.960   5.3786 2.088367 6.104730 
1 1 1    3  -19    8 o   73.128   3.8550   70.835   5.6696   75.420   5.2250 -4.584679 7.710072 
1 1 1    3  -19    9 o   46.880   3.2831   47.360   4.9305   46.400   4.3365 0.9600410 6.566173 
1 1 1    3  -19   10 o   39.733   3.7164   41.657   5.1333   37.808   5.3755 3.848370 7.432805 
1 1 1    3  -19   11 o   29.841   4.7669   27.062   7.1792   32.620   6.2733 -5.558250 9.533889 
1 1 1    3  -19   12 o   20.820   5.5907   18.964   7.2192   22.676   8.5386 -3.712364 11.18142 
1 1 1    3  -19   13 o   18.691   5.4427   16.808   6.9116   20.574   8.4096 -3.765690 10.88533 
1 1 1    3  -19   14 o   21.578   4.8305   20.786   5.5989   22.371   7.8733 -1.584513 9.661041 
1 1 1    3  -19   15 o   21.497   5.2747   21.192   7.3841   21.801   7.5343 -0.6085014 10.54939 
1 1 1    3  -19   16 o   26.481   5.5463   25.963   8.4871   27.000   7.1426 -1.037411 11.09266 
1 1 1    3  -19   17 f   15.532   4.7040   13.956   5.7373   17.108   7.4562 -3.152427 9.408055 
1 1 1    3  -19   18 o   17.529   5.1045   15.333   7.0321   19.726   7.4007 -4.393092 10.20890 
1 1 1    3  -18    0 o   69.286   2.6493   69.123   3.2773   69.449   4.1634 -0.3251266 5.298504 
1 1 1    3  -18    1 o   70.227   2.5569   70.419   3.5802   70.034   3.6513 0.3853836 5.113738 
1 1 1    3  -18    2 o  165.638   4.9723  164.140   6.7265  167.137   7.3246 -2.997086 9.944626 
1 1 1    3  -18    3 o   56.270   2.3847   56.051   3.2846   56.489   3.4580 -0.4382133 4.769306 
1 1 1    3  -18    4 o   92.702   2.9743   92.302   4.4441   93.103   3.9543 -0.8013611 5.948648 
1 1 1    3  -18    5 o   91.335   2.9350   90.368   4.3741   92.302   3.9145 -1.933914 5.869984 
1 1 1    3  -18    6 o   82.117   2.4461   81.776   3.4444   82.457   3.4742 -0.6815186 4.892240 
1 1 1    3  -18    7 o   47.433   2.1674   45.764   3.2317   49.103   2.8891 -3.338192 4.334887 
1 1 1    3  -18    8 o   70.672   2.3801   71.737   3.5560   69.607   3.1645 2.129967 4.760167 
1 1 1    3  -18    9 o   51.130   3.0965   48.091   3.2804   54.168   5.2527 -6.077480 6.192923 
1 1 1    3  -18   10 o   33.982   3.8058   38.413   3.3094   29.552   6.8544 8.861526 7.611523 
1 1 1    3  -18   11 o   35.161   3.0701   34.769   3.8196   35.552   4.8076 -0.7837982 6.140236 
1 1 1    3  -18   12 o   23.007   4.4401   21.130   5.5344   24.884   6.9447 -3.753681 8.880219 
1 1 1    3  -18   13 o   24.719   4.2032   20.926   5.1758   28.511   6.6241 -7.584557 8.406347 
1 1 1    3  -18   14 o   16.590   5.0624   16.705   6.8091   16.476   7.4931 0.2286835 10.12472 
1 1 1    3  -18   15 o   28.877   5.7612   24.101   7.5067   33.653   8.7415 -9.552151 11.52230 
1 1 1    3  -18   16 o   32.082   4.0018   36.398   3.8208   27.767   7.0327 8.630869 8.003605 
1 1 1    3  -18   17 o   33.472   4.9401   31.044   8.3187   35.900   5.3309 -4.856646 9.880278 
1 1 1    3  -18   18 o   18.125   5.7114   17.147   7.5517   19.104   8.5704 -1.956514 11.42278 
1 1 1    3  -18   19 o   16.183   4.5058   16.054   5.9042   16.313   6.8081 -0.2595348 9.011653 
1 1 1    3  -17    0 o   81.868   2.5739   80.748   3.7454   82.988   3.5317 -2.239754 5.147866 
1 1 1    3  -17    1 o   84.841   2.8929   82.993   4.1133   86.688   4.0690 -3.695175 5.785871 
1 1 1    3  -17    2 o   99.519   3.0755   98.799   4.2726  100.239   4.4250 -1.439735 6.151093 
1 1 1    3  -17    3 o   25.149   3.4757   26.439   4.9434   23.860   4.8872 2.579906 6.951403 
1 1 1    3  -17    4 o   80.168   2.7082   80.483   3.5970   79.853   4.0495 0.6301651 5.416366 
1 1 1    3  -17    5 o  134.181   3.8859  133.001   5.5241  135.362   5.4667 -2.361313 7.771750 
1 1 1    3  -17    6 o   89.481   2.6857   90.625   3.8533   88.338   3.7422 2.287636 5.371424 
1 1 1    3  -17    7 o   69.067   2.4819   67.464   3.7569   70.669   3.2443 -3.204720 4.963894 
1 1 1    3  -17    8 o   34.181   2.5965   33.274   3.6666   35.087   3.6773 -1.812904 5.192909 
1 1 1    3  -17    9 f   80.723   2.6275   79.314   3.8326   82.133   3.5953 -2.819862 5.255038 
1 1 1    3  -17   10 o   56.751   2.3384   52.110   3.2629   61.392   3.3504 -9.282391 4.676714 
1 1 1    3  -17   11 o   13.286   3.8625   15.517   5.7308   11.054   5.1802 4.462613 7.725076 
1 1 1    3  -17   12 o   59.396   3.8288   57.565   4.7359   61.227   6.0175 -3.662231 7.657630 
1 1 1    3  -17   13 o   32.331   4.3356   37.407   5.3517   27.255   6.8226 10.15232 8.671163 
1 1 1    3  -17   14 o   51.820   3.3798   53.425   4.7004   50.215   4.8578 3.210587 6.759602 
1 1 1    3  -17   15 o   19.215   4.9905   18.209   7.0319   20.221   7.0833 -2.012806 9.981009 
1 1 1    3  -17   16 o   18.101   4.3626   13.834   5.3179   22.368   6.9174 -8.533466 8.725245 
1 1 1    3  -17   17 o   27.730   6.4990   26.031   8.4364   29.428   9.8882 -3.396614 12.99808 
1 1 1    3  -17   18 o   32.313   4.0925   32.581   4.5771   32.046   6.7857 0.5348778 8.185091 
1 1 1    3  -17   19 o   21.222   5.1406   19.868   7.8061   22.575   6.6908 -2.706461 10.28115 
1 1 1    3  -17   20 o   25.617   5.5888   29.677   7.2762   21.556   8.4851 8.121368 11.17765 
1 1 1    3  -16    0 o   72.882   3.6318  ?   ?    72.882   3.6318      ?      ? 
1 1 1    3  -16    1 o   80.200   2.6413   79.739   3.8847   80.661   3.5798 -0.9215546 5.282561 
1 1 1    3  -16    2 o  189.585   6.4126  189.156   9.1728  190.014   8.9635 -0.8587799 12.82518 
1 1 1    3  -16    3 o   58.812   2.2891   59.573   2.9263   58.050   3.5209 1.522594 4.578259 
1 1 1    3  -16    4 o  140.270   4.5664  143.558   6.7375  136.981   6.1656 6.576767 9.132854 
1 1 1    3  -16    5 o  103.669   3.1205  102.303   4.5606  105.035   4.2604 -2.732071 6.241002 
1 1 1    3  -16    6 o  131.147   4.0139  125.840   5.9196  136.455   5.4225 -10.61505 8.027809 
1 1 1    3  -16    7 o   38.596   2.5019   34.560   3.8468   42.632   3.2000 -8.071583 5.003825 
1 1 1    3  -16    8 o   43.502   2.8409   43.272   3.4073   43.733   4.5469 -0.4603271 5.681869 
1 1 1    3  -16    9 o   56.408   2.7002   55.844   3.3257   56.973   4.2548 -1.129482 5.400312 
1 1 1    3  -16   10 o   94.310   3.6218   92.299   4.6871   96.320   5.5226 -4.021126 7.243501 
1 1 1    3  -16   11 o   56.779   2.6327   54.128   3.3882   59.431   4.0305 -5.302059 5.265477 
1 1 1    3  -16   12 o   22.475   4.3797   24.110   5.2014   20.840   7.0479 3.270308 8.759383 
1 1 1    3  -16   13 o   81.889   3.2339   79.452   4.1388   84.326   4.9702 -4.874489 6.467841 
1 1 1    3  -16   14 o   32.851   5.1684   32.271   6.5403   33.431   8.0047 -1.160217 10.33681 
1 1 1    3  -16   15 o   39.451   4.2063   38.466   3.7457   40.436   7.5327 -1.970173 8.412643 
1 1 1    3  -16   16 o   20.413   5.0992   22.639   7.5070   18.187   6.9031 4.451422 10.19838 
1 1 1    3  -16   17 o   27.602   5.0327   28.158   7.6305   27.047   6.5643 1.110569 10.06548 
1 1 1    3  -16   18 o   18.523   4.2546   21.365   5.4111   15.681   6.5671 5.684061 8.509280 
1 1 1    3  -16   19 o   20.631   5.4326   16.092   6.8762   25.170   8.4125 -9.078381 10.86518 
1 1 1    3  -16   20 o   18.260   4.4458   18.787   5.9160   17.733   6.6378 1.054588 8.891544 
1 1 1    3  -16   21 o   16.495   4.8246   17.612   7.2095   15.378   6.4134 2.234133 9.649288 
1 1 1    3  -16   22 o   12.781   3.9659   13.372   5.6187   12.190   5.5984 1.182173 7.931701 
1 1 1    3  -15    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -15    1 o  141.909   4.4499  144.326   6.3715  139.491   6.2137 4.834732 8.899761 
1 1 1    3  -15    2 o   78.155   2.4887   77.714   3.6367   78.596   3.3983 -0.8822250 4.977351 
1 1 1    3  -15    3 o  144.584   4.5140  146.512   6.6384  142.656   6.1185 3.855972 9.027988 
1 1 1    3  -15    4 o   40.237   2.1208   39.305   2.9934   41.169   3.0051 -1.864174 4.241597 
1 1 1    3  -15    5 o  142.139   4.4495  138.061   6.2148  146.216   6.3693 -8.154282 8.898993 
1 1 1    3  -15    6 o  169.037   4.8937  168.112   6.7971  169.963   7.0421 -1.851074 9.787322 
1 1 1    3  -15    7 o  141.707   4.4992  139.798   6.1803  143.617   6.5402 -3.818710 8.998360 
1 1 1    3  -15    8 o   73.358   2.9390   75.757   3.4975   70.959   4.7243 4.798241 5.878052 
1 1 1    3  -15    9 o   67.297   2.4081   67.820   3.6884   66.773   3.0971 1.046219 4.816262 
1 1 1    3  -15   10 o   95.309   3.1711   95.840   4.3677   94.779   4.5985 1.061295 6.342170 
1 1 1    3  -15   11 o   56.707   2.4565   54.638   3.3744   58.777   3.5708 -4.139034 4.912968 
1 1 1    3  -15   12 o   90.104   3.1770   89.103   4.4254   91.106   4.5595 -2.002609 6.353974 
1 1 1    3  -15   13 o   92.486   3.2554   93.142   4.5260   91.831   4.6803 1.310661 6.510771 
1 1 1    3  -15   14 o   15.696   3.6871   20.407   5.5149   10.984   4.8953 9.422650 7.374128 
1 1 1    3  -15   15 o   28.072   3.4499   24.503   4.8258   31.641   4.9315 -7.137341 6.899836 
1 1 1    3  -15   16 o   23.786   5.0783   26.308   7.4317   21.264   6.9228 5.043549 10.15651 
1 1 1    3  -15   17 o   18.160   4.9685   20.585   7.5678   15.735   6.4398 4.849937 9.936948 
1 1 1    3  -15   18 o   30.417   4.8977   34.025   3.7817   26.809   9.0360 7.215052 9.795486 
1 1 1    3  -15   19 o   14.712   4.4495   13.514   6.1831   15.910   6.4000 -2.395799 8.898936 
1 1 1    3  -15   20 o   13.834   4.0937   13.294   5.4268   14.374   6.1304 -1.079598 8.187302 
1 1 1    3  -15   21 o   20.662   5.2399   20.917   7.6277   20.407   7.1865 0.5096035 10.47985 
1 1 1    3  -15   22 o   18.734   5.0185   22.061   7.6644   15.406   6.4808 6.655208 10.03707 
1 1 1    3  -15   23 o   18.702   4.4931   20.356   5.6356   17.048   6.9995 3.307766 8.986289 
1 1 1    3  -14    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -14    1 o  176.447   5.6635  177.796   7.3261  175.099   8.6388 2.697800 11.32696 
1 1 1    3  -14    2 o   82.162   2.7682   79.759   4.0638   84.566   3.7599 -4.806976 5.536364 
1 1 1    3  -14    3 o  154.420   4.7959  153.894   7.4687  154.947   6.0183 -1.052399 9.591735 
1 1 1    3  -14    4 o   34.727   2.5806   33.059   3.6818   36.395   3.6169 -3.335907 5.161175 
1 1 1    3  -14    5 o  167.781   5.3919  168.610   7.0275  166.953   8.1796 1.657562 10.78385 
1 1 1    3  -14    6 o  211.365   6.4383  212.253   8.6070  210.477   9.5774 1.775909 12.87657 
1 1 1    3  -14    7 o  165.706   5.0734  163.503   8.0165  167.909   6.2204 -4.406738 10.14679 
1 1 1    3  -14    8 o  159.637   5.0591  158.462   7.5792  160.812   6.7033 -2.350296 10.11822 
1 1 1    3  -14    9 o   22.897   3.7249   29.306   4.4479   16.488   5.9763 12.81822 7.449840 
1 1 1    3  -14   10 o   76.586   2.7828   74.881   3.9611   78.291   3.9098 -3.410164 5.565678 
1 1 1    3  -14   11 o   47.685   2.6049   48.833   3.1119   46.537   4.1782 2.295879 5.209770 
1 1 1    3  -14   12 o   59.942   2.5438   60.695   3.4085   59.189   3.7769 1.505974 5.087551 
1 1 1    3  -14   13 o   72.724   2.9981   73.245   3.9377   72.203   4.5221 1.042068 5.996253 
1 1 1    3  -14   14 o   68.085   2.7733   68.158   3.4335   68.012   4.3561 0.1456223 5.546587 
1 1 1    3  -14   15 o   38.384   2.8500   37.631   3.6796   39.137   4.3533 -1.505890 5.700050 
1 1 1    3  -14   16 o   22.639   4.3153   24.185   5.4241   21.092   6.7131 3.092928 8.630540 
1 1 1    3  -14   17 o   15.697   4.7064   17.307   7.1566   14.087   6.1143 3.220050 9.412861 
1 1 1    3  -14   18 o   40.571   3.6286   41.971   3.4574   39.170   6.3807 2.801414 7.257173 
1 1 1    3  -14   19 o   20.074   5.0149   21.282   7.3665   18.866   6.8066 2.416006 10.02970 
1 1 1    3  -14   20 o   25.492   4.0792   27.586   5.0239   23.397   6.4280 4.189203 8.158398 
1 1 1    3  -14   21 o   17.236   5.1964   16.513   7.0117   17.958   7.6712 -1.445652 10.39286 
1 1 1    3  -14   22 o   17.866   4.9265   17.951   7.2977   17.780   6.6201 0.1710873 9.853004 
1 1 1    3  -14   23 o   16.417   4.6356   16.560   6.1295   16.274   6.9560 0.2854118 9.271294 
1 1 1    3  -14   24 o   11.502   3.9244   11.264   5.4938   11.741   5.6057 -0.4769039 7.848877 
1 1 1    3  -13    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -13    1 o   24.352   4.6239  ?   ?    24.352   4.6239      ?      ? 
1 1 1    3  -13    2 o   88.767   2.7988   87.342   3.7162   90.192   4.1862 -2.849800 5.597679 
1 1 1    3  -13    3 o   84.531   2.5592   83.634   3.7854   85.429   3.4451 -1.795586 5.118413 
1 1 1    3  -13    4 o  112.375   3.3304  111.251   4.3828  113.499   5.0157 -2.248772 6.660804 
1 1 1    3  -13    5 o   37.628   2.0297   36.857   2.7924   38.398   2.9464 -1.540878 4.059384 
1 1 1    3  -13    6 o   31.112   2.2870   29.788   3.1137   32.437   3.3506 -2.648865 4.573980 
1 1 1    3  -13    7 o   59.533   2.1850   57.168   3.2194   61.898   2.9551 -4.729900 4.370026 
1 1 1    3  -13    8 o   90.687   2.7547   98.308   3.6576   83.066   4.1201 15.24212 5.509322 
1 1 1    3  -13    9 o   99.044   3.2250  101.132   4.1949   96.957   4.8996 4.175102 6.450049 
1 1 1    3  -13   10 o  119.271   3.5768  116.816   4.8095  121.726   5.2954 -4.910469 7.153505 
1 1 1    3  -13   11 o  113.194   3.9764  111.317   5.0625  115.071   6.1333 -3.753433 7.952718 
1 1 1    3  -13   12 o  102.725   3.5386  100.532   4.9130  104.917   5.0941 -4.385445 7.077285 
1 1 1    3  -13   13 o   27.500   3.8098   26.573   5.2012   28.427   5.5682 -1.854010 7.619576 
1 1 1    3  -13   14 o   94.866   3.7551   97.457   4.7782   92.275   5.7941 5.182144 7.510141 
1 1 1    3  -13   15 o   78.575   3.1774   79.626   4.0571   77.523   4.8910 2.103264 6.354737 
1 1 1    3  -13   16 o   36.356   3.0510   33.644   4.0683   39.069   4.5478 -5.424725 6.101966 
1 1 1    3  -13   17 o   64.104   3.0626   65.280   3.5500   62.928   4.9915 2.351833 6.125113 
1 1 1    3  -13   18 o   16.978   4.0885   18.775   5.8251   15.181   5.7386 3.593536 8.177022 
1 1 1    3  -13   19 o   69.560   3.5824   76.757   4.6687   62.363   5.4349 14.39356 7.164812 
1 1 1    3  -13   20 o   52.000   2.7089   50.760   3.1865   53.241   4.3816 -2.480850 5.417794 
1 1 1    3  -13   21 o   33.954   4.1583   31.110   6.5038   36.798   5.1832 -5.687595 8.316580 
1 1 1    3  -13   22 o   35.502   3.8760   37.322   3.8851   33.683   6.7081 3.638306 7.751961 
1 1 1    3  -13   23 o   26.656   4.4172   27.443   5.3195   25.869   7.0532 1.574173 8.834304 
1 1 1    3  -13   24 o   15.696   4.7547   14.064   6.3356   17.327   7.0916 -3.262630 9.509496 
1 1 1    3  -13   25 o   14.470   4.5908   14.416   6.4451   14.524   6.5392 -0.1086931 9.181571 
1 1 1    3  -12    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -12    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -12    2 o  100.781   3.3468  100.123   4.8905  101.439   4.5703 -1.316078 6.693653 
1 1 1    3  -12    3 o  112.472   3.5949  114.350   5.5612  110.594   4.5570 3.756142 7.189795 
1 1 1    3  -12    4 o  107.373   3.3806  109.932   4.4460  104.815   5.0938 5.116989 6.761161 
1 1 1    3  -12    5 o  214.586   6.5114  207.578   8.4567  221.593   9.9035 -14.01480 13.02283 
1 1 1    3  -12    6 o  102.341   3.4274  101.106   4.9952  103.577   4.6943 -2.471336 6.854818 
1 1 1    3  -12    7 o   25.523   3.0427   24.689   4.6712   26.358   3.9002 -1.668762 6.085304 
1 1 1    3  -12    8 o   15.843   3.2955   12.805   4.5841   18.882   4.7357 -6.076063 6.591015 
1 1 1    3  -12    9 o   49.681   2.3660   51.121   3.2347   48.242   3.4537 2.878513 4.731925 
1 1 1    3  -12   10 o   96.584   3.0723   95.896   4.0083   97.271   4.6572 -1.374947 6.144569 
1 1 1    3  -12   11 o   59.200   2.4982   56.971   3.5030   61.430   3.5626 -4.458729 4.996299 
1 1 1    3  -12   12 o  125.074   4.0064  124.097   5.6010  126.052   5.7301 -1.955444 8.012864 
1 1 1    3  -12   13 o   16.542   4.1872   17.497   6.0422   15.588   5.7985 1.908592 8.374474 
1 1 1    3  -12   14 o  123.037   4.4062  126.960   5.8129  119.115   6.6232 7.844925 8.812351 
1 1 1    3  -12   15 o   68.684   2.8669   68.932   3.9009   68.437   4.2023 0.4948273 5.733785 
1 1 1    3  -12   16 o   14.189   4.0709   11.970   5.0370   16.408   6.3966 -4.437626 8.141754 
1 1 1    3  -12   17 o   46.335   2.7206   43.634   3.6505   49.037   4.0348 -5.403675 5.441103 
1 1 1    3  -12   18 o   13.112   3.9950   10.530   4.9288   15.693   6.2886 -5.162618 7.989905 
1 1 1    3  -12   19 o   18.681   4.3089   20.128   5.5270   17.234   6.6120 2.894320 8.617821 
1 1 1    3  -12   20 o   33.557   3.9301   29.668   6.4902   37.447   4.4342 -7.778482 7.860278 
1 1 1    3  -12   21 o   18.867   4.8344   19.524   7.0404   18.210   6.6271 1.313742 9.668782 
1 1 1    3  -12   22 o   23.642   4.0599   29.467   4.0691   17.816   7.0266 11.65116 8.119788 
1 1 1    3  -12   23 o   36.731   4.1120   35.939   5.8088   37.522   5.8218 -1.582870 8.224091 
1 1 1    3  -12   24 o   23.098   4.5574   32.145   6.5486   14.052   6.3401 18.09270 9.114832 
1 1 1    3  -12   25 o   50.804   4.2397   51.684   5.2006   49.924   6.6972 1.760712 8.479331 
1 1 1    3  -12   26 o   21.517   4.2676   28.494   5.3844   14.541   6.6226 13.95337 8.535280 
1 1 1    3  -11    0 o  214.049   10.098  214.049   10.098  ?   ?       ?      ? 
1 1 1    3  -11    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -11    2 o  201.335   6.6579  199.502   10.326  203.169   8.4075 -3.666748 13.31581 
1 1 1    3  -11    3 o  238.749   7.6050  236.996   11.464  240.501   9.9961 -3.505554 15.20993 
1 1 1    3  -11    4 o  201.882   6.6561  201.000   9.8056  202.764   9.0036 -1.763763 13.31215 
1 1 1    3  -11    5 o  139.191   4.8051  145.296   6.9893  133.085   6.5960 12.21114 9.610279 
1 1 1    3  -11    6 f  157.671   4.9418  158.746   7.7857  156.595   6.0884 2.151199 9.883577 
1 1 1    3  -11    7 o  145.927   4.4187  147.204   6.7765  144.650   5.6728 2.553238 8.837449 
1 1 1    3  -11    8 o   56.556   2.2233   54.998   3.3272   58.114   2.9499 -3.115459 4.446596 
1 1 1    3  -11    9 o   82.010   2.5368   81.371   3.4589   82.649   3.7118 -1.278191 5.073603 
1 1 1    3  -11   10 f   64.826   2.5631   64.450   3.5062   65.202   3.7395 -0.7519150 5.126179 
1 1 1    3  -11   11 o  116.008   3.6141  116.640   4.9030  115.377   5.3111 1.262482 7.228241 
1 1 1    3  -11   12 o   46.826   2.4878   46.202   3.6257   47.450   3.4075 -1.248283 4.975580 
1 1 1    3  -11   13 o   64.861   2.7745   70.998   3.2153   58.725   4.5224 12.27237 5.548907 
1 1 1    3  -11   14 o   28.568   3.6775   36.390   3.8770   20.747   6.2503 15.64292 7.355061 
1 1 1    3  -11   15 o  119.207   4.7826  143.066   5.3329   95.347   7.9407 47.71874 9.565264 
1 1 1    3  -11   16 o   78.803   4.1344   78.803   4.1344  ?   ?       ?      ? 
1 1 1    3  -11   17 o   80.666   4.1435   80.666   4.1435  ?   ?       ?      ? 
1 1 1    3  -11   18 o   30.533   3.4996   30.950   4.3723   30.115   5.4656 0.8347588 6.999226 
1 1 1    3  -11   19 o   92.809   3.6905   95.488   4.3056   90.130   5.9950 5.358353 7.380918 
1 1 1    3  -11   20 o   32.010   3.9669   32.644   5.3099   31.376   5.8949 1.267981 7.933730 
1 1 1    3  -11   21 o   37.370   3.1913   37.853   3.7991   36.887   5.1289 0.9660721 6.382683 
1 1 1    3  -11   22 o   46.776   3.4363   45.888   5.0345   47.665   4.6784 -1.776302 6.872617 
1 1 1    3  -11   23 o   42.606   3.6628   39.355   5.3540   45.857   4.9999 -6.501442 7.325592 
1 1 1    3  -11   24 o   41.684   3.8294   44.042   4.8810   39.326   5.9019 4.715935 7.658782 
1 1 1    3  -11   25 o   34.850   3.9275   31.113   4.7089   38.587   6.2870 -7.474173 7.854949 
1 1 1    3  -11   26 o   12.363   3.8519   12.435   5.2254   12.291   5.6606 0.1445198 7.703746 
1 1 1    3  -10    0 o  166.707   4.8993  175.317   6.9044  158.098   6.9528 17.21835 9.798573 
1 1 1    3  -10    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3  -10    2 o  139.012   6.9059  ?   ?   139.012   6.9059      ?      ? 
1 1 1    3  -10    3 o  128.785   3.5209  126.200   5.1240  131.371   4.8302 -5.171577 7.041772 
1 1 1    3  -10    4 o  108.328   3.3224  108.724   4.9514  107.933   4.4312 0.7903519 6.644704 
1 1 1    3  -10    5 o  155.908   4.2661  154.894   6.1036  156.922   5.9620 -2.027451 8.532254 
1 1 1    3  -10    6 o  169.879   4.9103  169.633   6.2460  170.125   7.5782 -0.4920807 9.820530 
1 1 1    3  -10    7 o  164.998   4.4654  162.371   5.9983  167.625   6.6167 -5.254486 8.930857 
1 1 1    3  -10    8 o  281.513   9.4460  293.750   14.633  269.277   11.950 24.47311 18.89198 
1 1 1    3  -10    9 o  102.849   3.5642  101.277   4.9359  104.421   5.1431 -3.143410 7.128456 
1 1 1    3  -10   10 o   81.590   2.6396   80.153   4.0859   83.027   3.3430 -2.874710 5.279242 
1 1 1    3  -10   11 o   75.724   2.6642   83.724   3.6829   67.724   3.8506 15.99975 5.328336 
1 1 1    3  -10   12 o  110.914   3.8739  111.039   5.4607  110.789   5.4964 0.2491455 7.747871 
1 1 1    3  -10   13 o  136.882   4.8725  142.440   6.6116  131.323   7.1590 11.11642 9.744987 
1 1 1    3  -10   14 o   95.677   3.3602   93.590   4.7305   97.764   4.7735 -4.174309 6.720416 
1 1 1    3  -10   15 o  171.697   6.2031  175.310   7.6423  168.083   9.7729 7.227463 12.40616 
1 1 1    3  -10   16 o  107.919   4.1869  105.191   5.2471  110.646   6.5260 -5.454948 8.373850 
1 1 1    3  -10   17 o   47.089   2.4425   48.040   3.5862   46.138   3.3168 1.902370 4.884906 
1 1 1    3  -10   18 o   66.807   3.4163   66.807   3.4163  ?   ?       ?      ? 
1 1 1    3  -10   19 f   68.213   3.0619   68.070   3.6481   68.356   4.9187 -0.2858276 6.123899 
1 1 1    3  -10   20 o   55.601   2.8349   56.450   3.3860   54.751   4.5477 1.698910 5.669761 
1 1 1    3  -10   21 o   11.717   3.8164   12.002   5.4847   11.431   5.3084 0.5708580 7.632872 
1 1 1    3  -10   22 o   43.304   3.8187   41.514   5.6944   45.094   5.0895 -3.580647 7.637383 
1 1 1    3  -10   23 o   23.999   4.0415   32.075   4.2562   15.923   6.8716 16.15200 8.082971 
1 1 1    3  -10   24 o   31.522   4.2788   32.133   4.3472   30.911   7.3712 1.221830 8.557605 
1 1 1    3  -10   25 o   19.598   4.1774   24.819   5.5807   14.377   6.2177 10.44265 8.354849 
1 1 1    3  -10   26 o   17.407   5.2346   18.639   7.9841   16.175   6.7717 2.463829 10.46913 
1 1 1    3  -10   27 o   26.994   6.0060   31.068   9.3277   22.919   7.5685 8.148640 12.01199 
1 1 1    3   -9    0 f  125.938   4.1360  130.012   6.2702  121.863   5.3953 8.148399 8.271981 
1 1 1    3   -9    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -9    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -9    3 o  165.874   5.3552  155.756   6.9679  175.992   8.1340 -20.23631 10.71043 
1 1 1    3   -9    4 o  205.689   6.5954  208.857   10.309  202.521   8.2299 6.336029 13.19082 
1 1 1    3   -9    5 o  194.074   5.3431  191.935   7.3377  196.212   7.7687 -4.276855 10.68614 
1 1 1    3   -9    6 o  222.085   6.8420  232.617   9.9970  211.553   9.3442 21.06390 13.68404 
1 1 1    3   -9    7 o  186.339   5.7612  185.482   8.0847  187.195   8.2099 -1.713287 11.52236 
1 1 1    3   -9    8 o  222.187   7.2595  221.106   10.823  223.268   9.6783 -2.161758 14.51906 
1 1 1    3   -9    9 o   86.052   2.7818   85.428   3.9088   86.676   3.9591 -1.247787 5.563528 
1 1 1    3   -9   10 o   51.966   2.3538   51.943   3.2078   51.989   3.4454 -0.4598999E-01 4.707530 
1 1 1    3   -9   11 o   92.556   3.0879   91.511   4.5510   93.601   4.1747 -2.090378 6.175736 
1 1 1    3   -9   12 o   28.344   2.4437   28.363   3.1160   28.325   3.7654 0.3764725E-01 4.887469 
1 1 1    3   -9   13 o   37.589   2.2924   38.553   2.9741   36.624   3.4892 1.928234 4.584722 
1 1 1    3   -9   14 f  127.298   4.6961  150.815   6.1998  103.780   7.0553 47.03476 9.392291 
1 1 1    3   -9   15 o   82.234   4.0117   82.234   4.0117  ?   ?       ?      ? 
1 1 1    3   -9   16 o  150.688   5.2687  159.831   7.1407  141.544   7.7489 18.28687 10.53733 
1 1 1    3   -9   17 o   86.470   4.6610   86.470   4.6610  ?   ?       ?      ? 
1 1 1    3   -9   18 o   62.130   2.6885   60.603   3.4605   63.657   4.1154 -3.053627 5.376951 
1 1 1    3   -9   19 o   16.138   4.2630   14.080   5.6112   18.196   6.4191 -4.115730 8.525908 
1 1 1    3   -9   20 o   38.318   3.1797   41.597   3.8205   35.039   5.0839 6.557175 6.359367 
1 1 1    3   -9   21 o   73.279   3.3554   71.293   4.0223   75.265   5.3717 -3.971344 6.710764 
1 1 1    3   -9   22 o   23.733   3.6643   33.987   4.1056   13.479   6.0708 20.50782 7.328693 
1 1 1    3   -9   23 o   34.851   5.1823   35.515   7.8084   34.186   6.8156 1.329269 10.36455 
1 1 1    3   -9   24 f   31.159   4.7047   46.927   6.7266   15.391   6.5795 31.53597 9.409418 
1 1 1    3   -9   25 o   57.670   3.9818   58.510   6.4044   56.830   4.7331 1.679790 7.963574 
1 1 1    3   -9   26 o   18.118   5.1273   16.937   7.5647   19.299   6.9234 -2.361338 10.25468 
1 1 1    3   -9   27 o   47.592   4.9707   45.113   8.3781   50.071   5.3514 -4.958118 9.941309 
1 1 1    3   -9   28 o   17.499   5.2771   17.371   7.7753   17.626   7.1369 -0.2545643 10.55415 
1 1 1    3   -8    0 o   79.274   2.5954   81.690   3.5878   76.857   3.7512 4.833038 5.190718 
1 1 1    3   -8    1 o  181.867   7.6522  181.867   7.6522  ?   ?       ?      ? 
1 1 1    3   -8    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -8    3 o  252.988   7.6367  249.651   12.046  256.325   9.3897 -6.673660 15.27339 
1 1 1    3   -8    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -8    5 o  168.876   5.5664  178.666   8.5372  159.086   7.1454 19.57976 11.13289 
1 1 1    3   -8    6 o  251.684   6.9966  239.349   9.8436  264.019   9.9455 -24.67072 13.99317 
1 1 1    3   -8    7 o  148.786   5.1272  161.886   7.3663  135.686   7.1337 26.20010 10.25434 
1 1 1    3   -8    8 o   78.904   2.4165   79.677   3.4929   78.132   3.3403 1.545403 4.833017 
1 1 1    3   -8    9 o   22.179   3.8129   20.730   5.3778   23.628   5.4067 -2.897245 7.625858 
1 1 1    3   -8   10 o   54.026   2.1944   53.969   3.4199   54.083   2.7506 -0.1142159 4.388783 
1 1 1    3   -8   11 o   90.952   3.1262   91.106   4.1801   90.799   4.6496 0.3072586 6.252370 
1 1 1    3   -8   12 o   88.213   2.5620   88.159   3.5655   88.268   3.6801 -0.1083145 5.124052 
1 1 1    3   -8   13 f  188.703   5.7154  187.029   7.6468  190.376   8.4963 -3.346878 11.43071 
1 1 1    3   -8   14 o  135.091   4.4950  138.680   6.4536  131.503   6.2587 7.177048 8.990002 
1 1 1    3   -8   15 o   40.292   2.5965   42.686   3.5954   37.897   3.7470 4.788944 5.192941 
1 1 1    3   -8   16 o   41.652   2.5115   42.208   3.7030   41.096   3.3939 1.111984 5.023014 
1 1 1    3   -8   17 o   67.510   2.6566   67.383   3.4328   67.637   4.0554 -0.2545929 5.313220 
1 1 1    3   -8   18 o  103.065   3.8306  101.179   5.1340  104.950   5.6864 -3.771118 7.661180 
1 1 1    3   -8   19 o   43.012   3.1890   50.268   3.5645   35.756   5.2891 14.51152 6.378079 
1 1 1    3   -8   20 o   20.082   4.1875   22.482   5.1908   17.682   6.5723 4.799263 8.374918 
1 1 1    3   -8   21 o   68.900   2.8019   70.905   3.9735   66.896   3.9515 4.009056 5.603860 
1 1 1    3   -8   22 o   24.594   4.1992   29.878   4.7468   19.309   6.9283 10.56889 8.398467 
1 1 1    3   -8   23 o   17.158   4.4151   19.183   6.2969   15.133   6.1903 4.050408 8.830102 
1 1 1    3   -8   24 o   48.690   3.1033   48.150   3.7961   49.231   4.9104 -1.080528 6.206607 
1 1 1    3   -8   25 o   15.662   4.3760   16.832   6.2344   14.491   6.1426 2.341428 8.752095 
1 1 1    3   -8   26 o   18.773   4.5844   18.450   6.0949   19.095   6.8498 -0.6444149 9.168854 
1 1 1    3   -8   27 o   43.300   4.1849   48.281   4.1030   38.320   7.2951 9.961071 8.369786 
1 1 1    3   -8   28 o   38.212   5.0502   39.917   8.0902   36.507   6.0469 3.410526 10.10032 
1 1 1    3   -8   29 o   16.791   5.2033   18.109   8.0111   15.473   6.6422 2.635926 10.40656 
1 1 1    3   -7    0 o  128.748   3.4814  128.500   5.1531  128.995   4.6825 -0.4955902 6.962744 
1 1 1    3   -7    1 o  186.422   5.5343  186.800   7.7928  186.043   7.8605 0.7567444 11.06865 
1 1 1    3   -7    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -7    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -7    4 o  192.752   4.9593  190.690   7.3264  194.815   6.6859 -4.124771 9.918502 
1 1 1    3   -7    5 o  176.602   5.1395  186.228   7.1304  166.976   7.4036 19.25182 10.27896 
1 1 1    3   -7    6 o  173.782   4.9004  177.351   6.9020  170.213   6.9582 7.138474 9.800727 
1 1 1    3   -7    7 o  195.396   6.1886  204.772   9.5597  186.019   7.8619 18.75317 12.37724 
1 1 1    3   -7    8 o  281.632   9.3853  299.216   14.238  264.049   12.232 35.16757 18.77062 
1 1 1    3   -7    9 o  143.000   4.2003  144.584   6.0258  141.416   5.8531 3.168289 8.400531 
1 1 1    3   -7   10 o  191.170   6.0658  203.317   8.8164  179.023   8.3336 24.29408 12.13168 
1 1 1    3   -7   11 o  165.374   4.9270  164.327   6.5464  166.420   7.3652 -2.092773 9.853999 
1 1 1    3   -7   12 f   64.266   2.1254   64.073   2.8649   64.460   3.1404 -0.3872986 4.250867 
1 1 1    3   -7   13 o  142.472   4.3606  142.274   6.0511  142.669   6.2803 -0.3956451 8.721135 
1 1 1    3   -7   14 o  133.430   3.8921  132.951   5.5838  133.909   5.4237 -0.9579620 7.784256 
1 1 1    3   -7   15 o   65.038   2.4823   65.840   3.3360   64.236   3.6768 1.603752 4.964637 
1 1 1    3   -7   16 o   22.280   3.7602   20.130   5.0053   24.429   5.6128 -4.298813 7.520444 
1 1 1    3   -7   17 o   68.342   2.5906   68.489   3.5698   68.194   3.7553 0.2954254 5.181285 
1 1 1    3   -7   18 o   52.713   2.6183   50.446   3.3629   54.980   4.0142 -4.534420 5.236644 
1 1 1    3   -7   19 o   88.045   3.3926   87.389   4.1352   88.702   5.3795 -1.313072 6.785215 
1 1 1    3   -7   20 o  102.065   4.0183   98.624   5.2882  105.506   6.0515 -6.881119 8.036531 
1 1 1    3   -7   21 o   48.637   3.4203   58.436   3.2509   38.837   6.0188 19.59995 6.840617 
1 1 1    3   -7   22 o   78.693   3.1811   78.791   3.8982   78.594   5.0279 0.1967621 6.362101 
1 1 1    3   -7   23 o   62.714   3.2211   70.850   3.8335   54.578   5.1774 16.27198 6.442138 
1 1 1    3   -7   24 o   25.763   4.3888   22.712   6.3103   28.814   6.1013 -6.101690 8.777585 
1 1 1    3   -7   25 o   36.935   4.8874   35.804   8.3074   38.066   5.1512 -2.262444 9.774869 
1 1 1    3   -7   26 o   43.447   5.5630   45.160   7.0204   41.735   8.6314 3.425472 11.12596 
1 1 1    3   -7   27 o   35.918   5.0454   39.294   8.1397   32.542   5.9640 6.751598 10.09082 
1 1 1    3   -7   28 o   24.715   4.7763   23.800   6.4634   25.630   7.0340 -1.829437 9.552604 
1 1 1    3   -7   29 o   16.998   4.4219   20.632   6.4013   13.364   6.1022 7.268094 8.843872 
1 1 1    3   -6    0 o  139.123   5.6412  139.123   5.6412  ?   ?       ?      ? 
1 1 1    3   -6    1 o  139.611   4.1636  139.251   5.9046  139.971   5.8719 -0.7189789 8.327271 
1 1 1    3   -6    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -6    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -6    4 o   65.901   2.0398   61.684   3.1933   70.119   2.5388 -8.434826 4.079500 
1 1 1    3   -6    5 o  223.893   8.7245  223.893   8.7245  ?   ?       ?      ? 
1 1 1    3   -6    6 f  140.984   3.9709  149.327   5.1465  132.642   6.0486 16.68510 7.941809 
1 1 1    3   -6    7 o  225.872   6.8716  222.916   10.922  228.829   8.3418 -5.913895 13.74325 
1 1 1    3   -6    8 o  184.399   6.4880  217.618   9.6110  151.180   8.7180 66.43727 12.97592 
1 1 1    3   -6    9 o  170.826   5.4442  179.212   8.0019  162.440   7.3842 16.77199 10.88833 
1 1 1    3   -6   10 f  122.448   3.8757  125.031   5.0966  119.865   5.8402 5.165390 7.751360 
1 1 1    3   -6   11 o  194.141   5.5954  194.151   7.7235  194.131   8.0983 0.2020264E-01 11.19086 
1 1 1    3   -6   12 o  160.551   5.8956  182.809   8.5378  138.292   8.1326 44.51794 11.79124 
1 1 1    3   -6   13 o  234.169   7.4942  231.809   11.795  236.530   9.2487 -4.721344 14.98842 
1 1 1    3   -6   14 o   86.353   2.5827   85.290   3.6225   87.416   3.6821 -2.125351 5.165318 
1 1 1    3   -6   15 o   66.437   2.6638   84.423   3.0791   48.452   4.3478 35.97104 5.327674 
1 1 1    3   -6   16 o   64.080   2.5818   64.302   3.7745   63.858   3.5237 0.4439316 5.163654 
1 1 1    3   -6   17 o   59.440   2.4162   57.295   3.2170   61.584   3.6059 -4.288544 4.832308 
1 1 1    3   -6   18 o   60.276   2.4156   59.013   3.3433   61.538   3.4875 -2.525238 4.831199 
1 1 1    3   -6   19 o  114.185   4.2145  119.962   5.4723  108.408   6.4110 11.55444 8.428962 
1 1 1    3   -6   20 o   44.741   2.5950   42.900   3.4447   46.581   3.8821 -3.681026 5.190054 
1 1 1    3   -6   21 o  113.504   5.5915  113.504   5.5915  ?   ?       ?      ? 
1 1 1    3   -6   22 o   31.462   3.1771   29.836   3.9587   33.087   4.9704 -3.251328 6.354226 
1 1 1    3   -6   23 o   23.907   4.0212   24.011   5.2672   23.804   6.0776 0.2072277 8.042407 
1 1 1    3   -6   24 o   51.337   2.8236   49.991   3.7583   52.683   4.2151 -2.692078 5.647286 
1 1 1    3   -6   25 o   34.528   3.5429   36.127   3.9251   32.928   5.8994 3.198845 7.085841 
1 1 1    3   -6   26 o   26.847   4.3429   25.183   5.6594   28.511   6.5890 -3.328087 8.685829 
1 1 1    3   -6   27 o   34.061   5.1447   28.751   8.6901   39.371   5.5093 -10.61990 10.28935 
1 1 1    3   -6   28 o   24.170   5.6884   23.613   8.7202   24.727   7.3069 -1.113371 11.37684 
1 1 1    3   -6   29 o   32.825   5.7669   33.459   9.0124   32.192   7.1976 1.267502 11.53382 
1 1 1    3   -6   30 o   15.656   4.5738   15.029   6.1420   16.283   6.7789 -1.253515 9.147572 
1 1 1    3   -5    0 o  239.672   7.0224  238.723   9.7006  240.622   10.157 -1.899445 14.04484 
1 1 1    3   -5    1 o  273.937   10.052  273.937   10.052  ?   ?       ?      ? 
1 1 1    3   -5    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -5    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -5    4 o  333.643   9.5650  332.977   13.694  334.310   13.358 -1.333527 19.13000 
1 1 1    3   -5    5 o  267.182   7.6900  266.149   11.117  268.216   10.628 -2.066956 15.37998 
1 1 1    3   -5    6 o  314.474   12.737  314.474   12.737  ?   ?       ?      ? 
1 1 1    3   -5    7 o  123.848   3.4854  129.012   4.6629  118.683   5.1817 10.32968 6.970846 
1 1 1    3   -5    8 o  230.653   6.1780  246.342   8.2362  214.964   9.2105 31.37778 12.35591 
1 1 1    3   -5    9 o  146.851   4.7181  149.987   7.1761  143.715   6.1275 6.271423 9.436259 
1 1 1    3   -5   10 o  313.501   9.7415  313.460   15.218  313.543   12.166 -0.8328247E-01 19.48308 
1 1 1    3   -5   11 o  122.059   3.8766  128.190   5.2414  115.928   5.7132 12.26102 7.753265 
1 1 1    3   -5   12 o  168.977   4.6164  173.089   6.1821  164.866   6.8575 8.222778 9.232713 
1 1 1    3   -5   13 o  243.281   6.9671  240.890   9.9403  245.672   9.7649 -4.781998 13.93427 
1 1 1    3   -5   14 o  123.612   4.0856  128.618   5.2557  118.606   6.2567 10.01228 8.171223 
1 1 1    3   -5   15 o   91.281   2.6224   91.383   3.6879   91.179   3.7293 0.2035294 5.244827 
1 1 1    3   -5   16 o  125.640   4.2426  124.227   5.4878  127.052   6.4717 -2.825127 8.485218 
1 1 1    3   -5   17 o  106.261   4.2636  136.903   5.0981   75.620   6.8355 61.28358 8.527285 
1 1 1    3   -5   18 o   74.502   2.9836   71.971   4.1205   77.033   4.3161 -5.061401 5.967165 
1 1 1    3   -5   19 o   24.721   3.9260   24.566   6.0484   24.877   5.0071 -0.3114338 7.852027 
1 1 1    3   -5   20 f  124.009   4.7502  115.698   7.1438  132.319   6.2628 -16.62124 9.500355 
1 1 1    3   -5   21 o   78.220   3.0334   73.543   4.9156   82.897   3.5557 -9.354431 6.066759 
1 1 1    3   -5   22 o   14.937   4.1762   13.760   5.5309   16.113   6.2586 -2.352945 8.352302 
1 1 1    3   -5   23 o   46.586   2.9052   45.794   3.9728   47.378   4.2399 -1.583836 5.810344 
1 1 1    3   -5   24 o   47.877   3.2765   45.090   4.2578   50.664   4.9812 -5.573433 6.552945 
1 1 1    3   -5   25 o   41.547   3.2071   39.387   4.3480   43.706   4.7156 -4.318783 6.414209 
1 1 1    3   -5   26 o   71.171   3.3860   71.351   4.2005   70.992   5.3119 0.3589783 6.772001 
1 1 1    3   -5   27 o   20.699   5.0983   21.789   7.3707   19.609   7.0458 2.180634 10.19660 
1 1 1    3   -5   28 o   50.320   3.1176   49.762   4.3696   50.877   4.4479 -1.114342 6.235165 
1 1 1    3   -5   29 o   24.401   4.5523   18.454   6.4788   30.348   6.3968 -11.89394 9.104606 
1 1 1    3   -5   30 o   24.472   5.8540   25.886   9.1137   23.059   7.3496 2.827665 11.70796 
1 1 1    3   -5   31 o   45.045   3.9507   48.913   4.4776   41.176   6.5102 7.737110 7.901352 
1 1 1    3   -4    0 o  169.453   7.1714  169.453   7.1714  ?   ?       ?      ? 
1 1 1    3   -4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -4    2 o  261.004   7.5848  259.808   11.083  262.200   10.358 -2.391846 15.16963 
1 1 1    3   -4    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -4    4 o   95.807   4.3164  ?   ?    95.807   4.3164      ?      ? 
1 1 1    3   -4    5 o   51.552   1.7539   51.061   2.4072   52.044   2.5516 -0.9833794 3.507843 
1 1 1    3   -4    6 o  173.535   4.6578  170.830   6.8999  176.240   6.2587 -5.410126 9.315563 
1 1 1    3   -4    7 f  234.555   6.6279  228.913   8.9048  240.198   9.8194 -11.28444 13.25581 
1 1 1    3   -4    8 o  290.319   9.2815  282.441   14.230  298.197   11.920 -15.75592 18.56295 
1 1 1    3   -4    9 o   80.973   3.1809   80.973   3.1809  ?   ?       ?      ? 
1 1 1    3   -4   10 o   87.085   2.7688   88.625   3.7534   85.546   4.0714 3.078758 5.537570 
1 1 1    3   -4   11 o  115.357   3.6855  116.707   4.7918  114.008   5.6011 2.699562 7.371095 
1 1 1    3   -4   12 o  173.543   5.1992  172.520   7.5043  174.566   7.1980 -2.045517 10.39834 
1 1 1    3   -4   13 o   76.125   2.4995   74.161   3.5340   78.089   3.5357 -3.928192 4.999013 
1 1 1    3   -4   14 o  184.747   6.2147  194.441   9.3808  175.053   8.1541 19.38777 12.42931 
1 1 1    3   -4   15 o  121.280   3.6697  121.990   4.9344  120.570   5.4331 1.419930 7.339437 
1 1 1    3   -4   16 f   94.665   3.6109  124.331   4.1449   64.999   5.9140 59.33190 7.221869 
1 1 1    3   -4   17 o  101.554   3.2881  101.284   4.8795  101.825   4.4088 -0.5416489 6.576249 
1 1 1    3   -4   18 o   44.802   2.3600   42.220   3.2125   47.383   3.4581 -5.163277 4.720023 
1 1 1    3   -4   19 o   50.147   2.3836   49.210   3.2940   51.084   3.4462 -1.873688 4.767256 
1 1 1    3   -4   20 o   59.443   2.2521   59.694   3.1192   59.192   3.2494 0.5013237 4.504251 
1 1 1    3   -4   21 f   56.681   2.6204   54.068   3.3983   59.294   3.9896 -5.225208 5.240722 
1 1 1    3   -4   22 o   17.564   4.2300   14.084   5.6454   21.043   6.3009 -6.958950 8.460030 
1 1 1    3   -4   23 o   78.210   2.7509   72.608   3.8173   83.812   3.9619 -11.20377 5.501707 
1 1 1    3   -4   24 o   47.946   3.0968   48.131   3.9266   47.761   4.7897 0.3699875 6.193552 
1 1 1    3   -4   25 o   44.850   3.1308   45.528   4.0346   44.172   4.7885 1.355637 6.261662 
1 1 1    3   -4   26 o   20.142   4.5281   18.850   6.1302   21.434   6.6659 -2.584700 9.056156 
1 1 1    3   -4   27 o   28.489   4.6251   26.851   5.5808   30.128   7.3771 -3.276823 9.250246 
1 1 1    3   -4   28 o   22.118   5.5798   23.228   8.6496   21.007   7.0513 2.220270 11.15961 
1 1 1    3   -4   29 o   15.675   4.9485   17.534   7.7893   13.816   6.1056 3.717895 9.897027 
1 1 1    3   -4   30 o   15.684   4.6354   15.305   6.2045   16.063   6.8886 -0.7583809 9.270847 
1 1 1    3   -4   31 o   16.184   5.1209   18.093   8.0292   14.275   6.3581 3.818202 10.24176 
1 1 1    3   -3    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -3    1 o  157.591   6.6267  157.591   6.6267  ?   ?       ?      ? 
1 1 1    3   -3    2 f   52.679   1.6760   52.901   2.0281   52.457   2.6688 0.4438210 3.351969 
1 1 1    3   -3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -3    5 o  162.321   4.2766  165.764   6.0760  158.879   6.0198 6.885132 8.553127 
1 1 1    3   -3    6 o  235.406   6.5658  235.497   8.9023  235.315   9.6535 0.1815948 13.13168 
1 1 1    3   -3    7 o  396.159   17.156  396.159   17.156  ?   ?       ?      ? 
1 1 1    3   -3    8 o  245.215   6.4913  240.368   8.8329  250.063   9.5145 -9.694702 12.98253 
1 1 1    3   -3    9 o  274.955   8.3320  277.833   11.165  272.077   12.371 5.756042 16.66405 
1 1 1    3   -3   10 o  261.118   6.7582  258.505   9.5367  263.730   9.5784 -5.224365 13.51641 
1 1 1    3   -3   11 o  199.949   5.7660  206.061   8.4125  193.836   7.8878 12.22479 11.53199 
1 1 1    3   -3   12 o  267.325   7.4796  267.115   10.895  267.535   10.251 -0.4205627 14.95911 
1 1 1    3   -3   13 o  204.694   5.8872  201.402   8.0886  207.985   8.5564 -6.583374 11.77444 
1 1 1    3   -3   14 o  182.644   5.8257  185.308   9.0845  179.980   7.2957 5.328812 11.65137 
1 1 1    3   -3   15 o   73.543   2.3492   71.185   3.2607   75.901   3.3828 -4.716042 4.698467 
1 1 1    3   -3   16 o  103.354   3.0330  104.030   4.5106  102.679   4.0559 1.351555 6.065926 
1 1 1    3   -3   17 o   50.831   1.9909   51.690   2.7752   49.972   2.8554 1.717506 3.981827 
1 1 1    3   -3   18 o  131.655   4.4935  153.055   5.4123  110.254   7.1744 42.80074 8.986927 
1 1 1    3   -3   19 o  173.133   5.3446  178.275   7.0863  167.992   8.0028 10.28360 10.68928 
1 1 1    3   -3   20 o   36.520   2.6657   36.245   3.6579   36.795   3.8785 -0.5494232 5.331305 
1 1 1    3   -3   21 o   47.175   2.6683   46.868   3.4082   47.482   4.1065 -0.6147270 5.336598 
1 1 1    3   -3   22 o   67.149   3.4915   67.149   3.4915  ?   ?       ?      ? 
1 1 1    3   -3   23 o  116.738   4.6628  109.414   5.8008  124.062   7.3018 -14.64712 9.325563 
1 1 1    3   -3   24 o   47.523   2.9822   45.324   4.1244   49.723   4.3086 -4.398838 5.964467 
1 1 1    3   -3   25 o   26.330   4.2100   23.998   5.4834   28.663   6.3899 -4.664721 8.420098 
1 1 1    3   -3   26 o   38.051   3.1995   36.994   4.0083   39.108   4.9879 -2.113819 6.398916 
1 1 1    3   -3   27 o   27.615   4.1113   20.306   5.9488   34.925   5.6764 -14.61870 8.222549 
1 1 1    3   -3   28 o   40.183   3.5078   43.674   3.7463   36.692   5.9315 6.981300 7.015519 
1 1 1    3   -3   29 o   42.211   4.7779   40.216   3.9318   44.207   8.7094 -3.990746 9.555785 
1 1 1    3   -3   30 o   26.770   6.2983   30.215   8.3522   23.324   9.4295 6.891092 12.59661 
1 1 1    3   -3   31 o   12.422   3.9699   12.944   5.6841   11.899   5.5435 1.044424 7.939705 
1 1 1    3   -3   32 o   17.607   5.3740   19.979   8.3739   15.235   6.7377 4.744194 10.74800 
1 1 1    3   -2    0 o   44.040   1.3429   42.213   1.8898   45.868   1.9084 -3.655399 2.685757 
1 1 1    3   -2    1 o  253.498   10.309  253.498   10.309  ?   ?       ?      ? 
1 1 1    3   -2    2 o  163.261   4.9934  164.299   6.4145  162.223   7.6546 2.075775 9.986895 
1 1 1    3   -2    3 f  233.418   9.2015  233.418   9.2015  ?   ?       ?      ? 
1 1 1    3   -2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -2    5 o   65.389   2.0676   67.149   2.6715   63.629   3.1564 3.520409 4.135185 
1 1 1    3   -2    6 o  281.731   10.991  ?   ?   281.731   10.991      ?      ? 
1 1 1    3   -2    7 o  254.994   7.7168  256.455   12.300  253.532   9.3227 2.923096 15.43365 
1 1 1    3   -2    8 o  234.754   6.1655  214.932   9.2814  254.576   8.1184 -39.64450 12.33100 
1 1 1    3   -2    9 o  174.039   4.7956  179.812   6.7846  168.265   6.7795 11.54709 9.591287 
1 1 1    3   -2   10 o  123.110   3.9100  125.691   5.4048  120.529   5.6516 5.161880 7.819981 
1 1 1    3   -2   11 o  178.276   4.9417  182.414   7.1666  174.139   6.8061 8.274918 9.883455 
1 1 1    3   -2   12 o  141.023   4.3584  154.341   5.7506  127.705   6.5508 26.63616 8.716810 
1 1 1    3   -2   13 o  181.219   5.8378  184.982   8.9004  177.455   7.5566 7.526871 11.67561 
1 1 1    3   -2   14 o  110.952   3.3266  104.509   4.8311  117.396   4.5745 -12.88779 6.653255 
1 1 1    3   -2   15 o   52.382   2.0000   55.947   2.6279   48.816   3.0157 7.131355 3.999993 
1 1 1    3   -2   16 o  109.424   4.5647  109.424   4.5647  ?   ?       ?      ? 
1 1 1    3   -2   17 o  189.530   5.7100  187.675   8.0593  191.385   8.0911 -3.709564 11.42008 
1 1 1    3   -2   18 o   97.706   4.1505   97.706   4.1505  ?   ?       ?      ? 
1 1 1    3   -2   19 o   47.553   2.3198   47.639   3.1657   47.466   3.3918 0.1723289 4.639604 
1 1 1    3   -2   20 o   51.618   2.5605   38.177   4.0677   65.059   3.1110 -26.88206 5.121027 
1 1 1    3   -2   21 o  137.295   5.1294  140.709   6.9457  133.881   7.5499 6.827637 10.25887 
1 1 1    3   -2   22 o  144.378   5.2722  145.360   7.1881  143.396   7.7147 1.964325 10.54445 
1 1 1    3   -2   23 o   60.248   2.8185   59.973   3.6280   60.523   4.3143 -0.5506210 5.636964 
1 1 1    3   -2   24 o   34.413   3.3736   13.288   5.6440   55.538   3.6973 -42.24968 6.747232 
1 1 1    3   -2   25 o   38.864   3.3685   45.700   3.5378   32.028   5.7333 13.67181 6.736914 
1 1 1    3   -2   26 o   29.073   3.5792   25.078   5.6887   33.068   4.3453 -7.989914 7.158422 
1 1 1    3   -2   27 o   23.478   4.4765   22.787   6.6904   24.168   5.9494 -1.381002 8.953091 
1 1 1    3   -2   28 o   18.856   5.4186   16.198   6.1607   21.514   8.9157 -5.316277 10.83720 
1 1 1    3   -2   29 o   42.624   5.5969   41.106   6.6062   44.143   9.0367 -3.037823 11.19389 
1 1 1    3   -2   30 o   30.157   5.3292   35.250   4.5094   25.064   9.6574 10.18646 10.65833 
1 1 1    3   -2   31 o   19.052   5.3057   18.297   7.8826   19.807   7.1040 -1.509993 10.61143 
1 1 1    3   -2   32 o   17.036   4.6282   18.973   6.6563   15.100   6.4324 3.873130 9.256459 
1 1 1    3   -1    0 o   22.392   0.8635   23.408   1.0132   21.376   1.3986 2.032602 1.727068 
1 1 1    3   -1    1 o   94.351   3.5378   94.351   3.5378  ?   ?       ?      ? 
1 1 1    3   -1    2 o  126.561   4.6680  126.561   4.6680  ?   ?       ?      ? 
1 1 1    3   -1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -1    5 o   62.651   2.6217  ?   ?    62.651   2.6217      ?      ? 
1 1 1    3   -1    6 o   97.739   2.7789   99.388   3.8010   96.090   4.0548 3.297577 5.557795 
1 1 1    3   -1    7 o  181.284   4.6219  184.081   6.6833  178.486   6.3860 5.594772 9.243757 
1 1 1    3   -1    8 o  129.061   3.5291  128.606   4.9484  129.515   5.0331 -0.9085693 7.058250 
1 1 1    3   -1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   -1   10 o  243.247   9.9004  ?   ?   243.247   9.9004      ?      ? 
1 1 1    3   -1   11 o  110.342   3.3524  119.885   4.4832  100.798   4.9854 19.08708 6.704753 
1 1 1    3   -1   12 o  216.879   6.2015  212.344   8.8825  221.414   8.6564 -9.069977 12.40291 
1 1 1    3   -1   13 o   79.412   2.4427   83.738   3.3365   75.085   3.5686 8.652855 4.885397 
1 1 1    3   -1   14 o  209.887   5.8615  205.250   8.1167  214.525   8.4584 -9.274750 11.72290 
1 1 1    3   -1   15 o   90.810   3.1882   97.064   3.8374   84.556   5.0923 12.50751 6.376304 
1 1 1    3   -1   16 o   93.482   3.1721  100.238   3.9764   86.725   4.9434 13.51294 6.344205 
1 1 1    3   -1   17 o  128.495   4.0106  148.873   5.0101  108.116   6.2640 40.75672 8.021118 
1 1 1    3   -1   18 o  119.224   3.4352  116.330   4.6044  122.118   5.0993 -5.788109 6.870482 
1 1 1    3   -1   19 o   63.632   4.0026   25.969   7.1677  101.296   3.5648 -75.32652 8.005265 
1 1 1    3   -1   20 o  171.079   5.0812  166.558   7.0139  175.599   7.3539 -9.040939 10.16242 
1 1 1    3   -1   21 o   65.659   2.5212   64.700   3.4739   66.618   3.6550 -1.917503 5.042480 
1 1 1    3   -1   22 o  124.136   4.5941  124.274   6.4858  123.999   6.5083 0.2753601 9.188183 
1 1 1    3   -1   23 o  129.754   6.4066  129.754   6.4066  ?   ?       ?      ? 
1 1 1    3   -1   24 o   60.104   4.3114   60.104   4.3114  ?   ?       ?      ? 
1 1 1    3   -1   25 o   63.921   3.6006   63.921   3.6006  ?   ?       ?      ? 
1 1 1    3   -1   26 o   82.674   4.2668   62.913   5.8875  102.434   6.1774 -39.52105 8.533677 
1 1 1    3   -1   27 f   61.934   3.1688   59.557   4.0224   64.311   4.8974 -4.754292 6.337522 
1 1 1    3   -1   28 o   51.663   3.5067   38.582   5.0907   64.744   4.8242 -26.16148 7.013386 
1 1 1    3   -1   29 o   59.214   3.1629   58.565   4.1318   59.862   4.7899 -1.297215 6.325732 
1 1 1    3   -1   30 o   25.404   5.4307   12.487   5.5729   38.321   9.3226 -25.83404 10.86133 
1 1 1    3   -1   31 o   45.790   3.5345   50.285   4.5904   41.294   5.3759 8.990665 7.069065 
1 1 1    3   -1   32 o   32.554   5.5849   32.255   8.4305   32.852   7.3274 -0.5963631 11.16977 
1 1 1    3   -1   33 o   13.303   4.1767   13.798   5.9228   12.809   5.8907 0.9892645 8.353390 
1 1 1    3    0    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    1 o  183.105   8.8818  ?   ?   183.105   8.8818      ?      ? 
1 1 1    3    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    3 o  261.200   8.5030  256.808   14.265  265.591   9.2576 -8.783386 17.00600 
1 1 1    3    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    6 o  225.256   7.8440  ?   ?   225.256   7.8440      ?      ? 
1 1 1    3    0    7 o   32.841   1.5953   21.016   2.5677   44.666   1.8940 -23.64926 3.190691 
1 1 1    3    0    8 o  247.547   7.1732  253.866   10.727  241.229   9.5262 12.63788 14.34641 
1 1 1    3    0    9 o  385.844   18.873  385.844   18.873  ?   ?       ?      ? 
1 1 1    3    0   10 o  196.834   8.8871  107.406   13.662  286.262   11.369 -178.8562 17.77411 
1 1 1    3    0   11 o   97.738   3.5244   74.729   4.9585  120.747   5.0098 -46.01810 7.048734 
1 1 1    3    0   12 o   86.397   4.8438   86.397   4.8438  ?   ?       ?      ? 
1 1 1    3    0   13 o  105.145   3.2209  105.893   4.7149  104.397   4.3894 1.496284 6.441807 
1 1 1    3    0   14 o  152.294   4.8106  149.670   6.3363  154.919   7.2400 -5.248901 9.621138 
1 1 1    3    0   15 o  152.182   4.6542  144.725   6.6304  159.638   6.5333 -14.91341 9.308445 
1 1 1    3    0   16 o   32.510   2.7042   18.765   4.7375   46.254   2.6090 -27.48889 5.408369 
1 1 1    3    0   17 o  102.207   3.0392  102.833   4.1531  101.581   4.4382 1.251305 6.078343 
1 1 1    3    0   18 o   65.769   2.3050   61.917   3.1634   69.621   3.3534 -7.704517 4.610015 
1 1 1    3    0   19 o  137.349   4.3932  139.865   5.9084  134.833   6.5031 5.031906 8.786355 
1 1 1    3    0   20 o  129.246   4.0363  130.456   5.1781  128.036   6.1930 2.420441 8.072524 
1 1 1    3    0   21 f   94.600   4.9888   94.600   4.9888  ?   ?       ?      ? 
1 1 1    3    0   22 o   92.134   3.2027   92.562   4.2158   91.707   4.8226 0.8543167 6.405486 
1 1 1    3    0   23 o   62.386   4.1272   62.386   4.1272  ?   ?       ?      ? 
1 1 1    3    0   24 o  118.352   5.5024  118.352   5.5024  ?   ?       ?      ? 
1 1 1    3    0   25 o   72.599   4.2338   72.599   4.2338  ?   ?       ?      ? 
1 1 1    3    0   26 o   58.069   4.3021   58.069   4.3021  ?   ?       ?      ? 
1 1 1    3    0   27 o   36.446   3.1567   33.979   4.3716   38.912   4.5550 -4.932297 6.313420 
1 1 1    3    0   28 o   48.508   4.0231   18.060   6.6761   78.956   4.4913 -60.89526 8.046251 
1 1 1    3    0   29 o   17.112   4.6707   14.553   5.7356   19.671   7.3733 -5.117890 9.341439 
1 1 1    3    0   30 f   55.523   3.1953   56.183   3.8276   54.863   5.1176 1.319862 6.390700 
1 1 1    3    0   31 o   20.459   4.2417   11.670   5.2670   29.248   6.6504 -17.57799 8.483425 
1 1 1    3    0   32 o   42.498   4.0079   43.574   4.8416   41.422   6.3884 2.152222 8.015819 
1 1 1    3    0   33 o   25.961   5.7457   23.062   8.8080   28.859   7.3804 -5.797367 11.49131 
1 1 1    3    1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    2 o   91.974   4.3827   91.974   4.3827  ?   ?       ?      ? 
1 1 1    3    1    3 o  223.513   10.998  223.513   10.998  ?   ?       ?      ? 
1 1 1    3    1    4 o  148.861   5.9153  148.861   5.9153  ?   ?       ?      ? 
1 1 1    3    1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    6 o  203.573   5.2180  203.465   7.1520  203.681   7.5999 -0.2162170 10.43598 
1 1 1    3    1    7 o  111.965   2.9757  116.005   4.0980  107.924   4.3157 8.081879 5.951374 
1 1 1    3    1    8 f  159.442   4.6212  176.405   5.7298  142.479   7.2519 33.92528 9.242336 
1 1 1    3    1    9 o  113.088   4.2269   71.958   6.8688  154.219   4.9280 -82.26115 8.453774 
1 1 1    3    1   10 o  242.322   8.9636  242.322   8.9636  ?   ?       ?      ? 
1 1 1    3    1   11 o  200.429   6.0710  172.535   8.8990  228.324   8.2604 -55.78957 12.14192 
1 1 1    3    1   12 o  266.273   9.9737  266.273   9.9737  ?   ?       ?      ? 
1 1 1    3    1   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   14 o  169.751   5.3131  184.483   6.8744  155.018   8.1030 29.46492 10.62616 
1 1 1    3    1   15 o  139.299   5.2521   91.001   8.1916  187.597   6.5754 -96.59593 10.50421 
1 1 1    3    1   16 f   85.135   3.7713   85.135   3.7713  ?   ?       ?      ? 
1 1 1    3    1   17 o   97.398   6.0684   34.173   10.983  160.624   5.1657 -126.4511 12.13679 
1 1 1    3    1   18 o  131.632   3.7822  132.404   5.2531  130.861   5.4430 1.542267 7.564484 
1 1 1    3    1   19 o   80.299   2.4302   81.269   3.4559   79.329   3.4177 1.939735 4.860429 
1 1 1    3    1   20 o   92.631   3.7173   63.334   5.8492  121.927   4.5890 -58.59378 7.434544 
1 1 1    3    1   21 o   70.638   2.4684   69.980   3.3885   71.297   3.5903 -1.317436 4.936821 
1 1 1    3    1   22 o  129.529   4.7430  130.847   6.6207  128.210   6.7934 2.636658 9.485988 
1 1 1    3    1   23 f   29.604   3.4675   30.299   4.1597   28.909   5.5491 1.390585 6.935085 
1 1 1    3    1   24 o  124.946   4.5915  124.632   6.0900  125.261   6.8731 -0.6293945 9.183009 
1 1 1    3    1   25 o  100.397   5.6835  100.397   5.6835  ?   ?       ?      ? 
1 1 1    3    1   26 o   35.716   4.1542   35.716   4.1542  ?   ?       ?      ? 
1 1 1    3    1   27 o   24.074   4.2497   26.634   5.1237   21.513   6.7814 5.121065 8.499405 
1 1 1    3    1   28 o   58.785   3.3689   57.179   4.4657   60.391   5.0454 -3.211819 6.737859 
1 1 1    3    1   29 o   15.649   4.4063   15.847   6.0212   15.450   6.4347 0.3976059 8.812518 
1 1 1    3    1   30 o   16.004   4.4653   15.628   6.0434   16.381   6.5753 -0.7526426 8.930672 
1 1 1    3    1   31 o   53.182   3.1951   54.077   3.7372   52.287   5.1835 1.789631 6.390278 
1 1 1    3    1   32 o   23.248   4.2378   12.610   5.5860   33.886   6.3745 -21.27601 8.475689 
1 1 1    3    1   33 o   30.878   5.0509   27.464   6.0821   34.291   8.0657 -6.827150 10.10184 
1 1 1    3    2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    1 o   75.415   2.2790   93.928   2.4646   56.902   3.8341 37.02594 4.557925 
1 1 1    3    2    2 o   42.624   1.3801   44.950   1.7562   40.298   2.1294 4.651482 2.760169 
1 1 1    3    2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    6 o  198.670   6.9779  ?   ?   198.670   6.9779      ?      ? 
1 1 1    3    2    7 o  190.003   7.2591  190.003   7.2591  ?   ?       ?      ? 
1 1 1    3    2    8 o   8.4867   2.2018   9.0570   3.1971   7.9164   3.0282 1.140617 4.403627 
1 1 1    3    2    9 o  147.545   4.2506  165.242   5.6029  129.849   6.3936 35.39314 8.501242 
1 1 1    3    2   10 o  207.893   7.5803  207.893   7.5803  ?   ?       ?      ? 
1 1 1    3    2   11 o   81.150   2.4170   80.887   3.4579   81.412   3.3779 -0.5249252 4.834031 
1 1 1    3    2   12 o  342.730   16.234  342.730   16.234  ?   ?       ?      ? 
1 1 1    3    2   13 o  411.524   18.928  411.524   18.928  ?   ?       ?      ? 
1 1 1    3    2   14 o   91.218   5.7947   27.120   10.414  155.315   5.0856 -128.1955 11.58936 
1 1 1    3    2   15 o   83.946   4.0059   83.946   4.0059  ?   ?       ?      ? 
1 1 1    3    2   16 o   97.031   3.1156   87.186   4.4673  106.876   4.3442 -19.69003 6.231249 
1 1 1    3    2   17 o  168.517   5.2253  164.661   7.3455  172.374   7.4336 -7.712280 10.45055 
1 1 1    3    2   18 o  162.198   6.1673  217.667   6.8813  106.728   10.237 110.9389 12.33463 
1 1 1    3    2   19 o   47.525   2.1398   49.989   2.9546   45.060   3.0959 4.928852 4.279535 
1 1 1    3    2   20 o   58.567   3.8773   18.631   7.0920   98.503   3.1364 -79.87246 7.754572 
1 1 1    3    2   21 o  105.692   3.7504   82.504   5.9676  128.881   4.5442 -46.37712 7.500828 
1 1 1    3    2   22 o   98.776   3.4105   97.434   4.6345  100.118   5.0047 -2.683495 6.820952 
1 1 1    3    2   23 o   55.878   2.2755   56.759   3.2056   54.996   3.2306 1.762897 4.551095 
1 1 1    3    2   24 o   82.302   3.3788   79.336   4.6368   85.269   4.9159 -5.933159 6.757659 
1 1 1    3    2   25 o   29.094   3.4275   11.717   5.1888   46.472   4.4797 -34.75556 6.855018 
1 1 1    3    2   26 o   40.257   3.1865   37.745   4.0687   42.770   4.9052 -5.025322 6.373029 
1 1 1    3    2   27 o   51.295   3.1106   50.078   3.7873   52.512   4.9355 -2.433926 6.221204 
1 1 1    3    2   28 o   16.023   4.2712   16.908   5.8202   15.138   6.2527 1.769734 8.542299 
1 1 1    3    2   29 o   15.880   4.2650   11.143   5.0219   20.618   6.8950 -9.474537 8.529933 
1 1 1    3    2   30 o   31.070   3.9184   19.954   6.1512   42.187   4.8557 -22.23326 7.836772 
1 1 1    3    2   31 o   15.948   4.4008   14.604   5.7924   17.292   6.6268 -2.688338 8.801527 
1 1 1    3    2   32 o   34.286   3.9219   35.760   4.4202   32.812   6.4796 2.948029 7.843713 
1 1 1    3    2   33 o   31.328   5.0634   31.560   7.7358   31.096   6.5354 0.4639816 10.12690 
1 1 1    3    2   34 f   13.829   4.0517   9.5177   4.6267   18.141   6.6526 -8.622988 8.103330 
1 1 1    3    3    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    3 f  139.309   5.1510  139.309   5.1510  ?   ?       ?      ? 
1 1 1    3    3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    7 o  157.909   9.3154   46.659   17.845  269.160   5.3545 -222.5014 18.63078 
1 1 1    3    3    8 o  135.218   8.5708   37.908   15.134  232.528   8.0504 -194.6199 17.14165 
1 1 1    3    3    9 o   29.653   2.3548   29.653   2.3548  ?   ?       ?      ? 
1 1 1    3    3   10 o  185.335   5.0878  192.153   7.1385  178.516   7.2514 13.63649 10.17552 
1 1 1    3    3   11 o  208.853   12.588   83.423   22.681  334.284   10.926 -250.8613 25.17549 
1 1 1    3    3   12 o   87.517   2.5067   88.014   3.5081   87.020   3.5814 0.9933395 5.013323 
1 1 1    3    3   13 o  352.499   9.2741  347.664   13.653  357.333   12.555 -9.668762 18.54829 
1 1 1    3    3   14 o   32.587   2.3979   28.282   3.5187   36.892   3.2588 -8.610247 4.795888 
1 1 1    3    3   15 o   15.469   4.8596   15.469   4.8596  ?   ?       ?      ? 
1 1 1    3    3   16 o   78.958   5.1272   23.309   9.0545  134.608   4.8133 -111.2992 10.25438 
1 1 1    3    3   17 o   34.043   2.6300   10.605   4.6370   57.481   2.4831 -46.87615 5.260031 
1 1 1    3    3   18 o  148.499   9.3115   41.360   16.647  255.638   8.3490 -214.2775 18.62296 
1 1 1    3    3   19 o   25.114   2.5191   8.9370   4.0753   41.291   2.9624 -32.35429 5.038244 
1 1 1    3    3   20 o  103.737   6.6836   29.273   11.695  178.201   6.4746 -148.9274 13.36726 
1 1 1    3    3   21 o  103.675   6.9546   32.721   12.005  174.629   7.0245 -141.9081 13.90925 
1 1 1    3    3   22 o   38.682   3.2074   13.083   5.4996   64.281   3.3020 -51.19780 6.414750 
1 1 1    3    3   23 o   32.099   3.4015   15.229   5.8100   48.969   3.5392 -33.73948 6.803044 
1 1 1    3    3   24 o   32.624   3.5639   24.319   5.7777   40.929   4.1743 -16.61016 7.127861 
1 1 1    3    3   25 o   23.189   4.2212   24.433   5.6158   21.946   6.3037 2.486099 8.442380 
1 1 1    3    3   26 o   16.750   4.2422   18.181   5.8139   15.319   6.1792 2.861713 8.484349 
1 1 1    3    3   27 f   14.859   4.2067   15.538   5.9060   14.179   5.9920 1.359097 8.413323 
1 1 1    3    3   28 f   44.558   3.2179   45.864   3.8563   43.252   5.1525 2.611317 6.435834 
1 1 1    3    3   29 o   20.729   4.6208   19.298   6.2112   22.160   6.8431 -2.861864 9.241530 
1 1 1    3    3   30 o   29.184   3.9692   15.627   6.2637   42.742   4.8770 -27.11558 7.938454 
1 1 1    3    3   31 o   19.138   4.4479   16.206   6.0336   22.071   6.5370 -5.864908 8.895864 
1 1 1    3    3   32 o   28.565   4.0498   24.072   6.0186   33.058   5.4203 -8.985300 8.099577 
1 1 1    3    3   33 o   29.727   4.0115   29.577   5.3320   29.876   5.9948 -0.2990532 8.022953 
1 1 1    3    3   34 o   20.147   4.7817   18.235   6.5777   22.058   6.9422 -3.823671 9.563457 
1 1 1    3    4    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4    1 o   60.258   1.6764   57.778   2.5022   62.738   2.2317 -4.960159 3.352795 
1 1 1    3    4    2 o  132.704   4.8148  132.704   4.8148  ?   ?       ?      ? 
1 1 1    3    4    3 o  275.238   12.397  275.238   12.397  ?   ?       ?      ? 
1 1 1    3    4    4 o  158.315   6.1669  158.315   6.1669  ?   ?       ?      ? 
1 1 1    3    4    5 o   62.810   3.2052   62.810   3.2052  ?   ?       ?      ? 
1 1 1    3    4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4    7 o   31.522   1.9295   15.862   3.4351   47.181   1.7585 -31.31896 3.859072 
1 1 1    3    4    8 o   67.767   3.0449  ?   ?    67.767   3.0449      ?      ? 
1 1 1    3    4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   10 o  279.566   9.3444  352.053   12.407  207.080   13.976 144.9725 18.68884 
1 1 1    3    4   11 o  213.177   5.7227  214.959   8.1010  211.396   8.0853 3.563034 11.44543 
1 1 1    3    4   12 o  213.661   9.4131  213.661   9.4131  ?   ?       ?      ? 
1 1 1    3    4   13 o   41.277   3.5844   41.277   3.5844  ?   ?       ?      ? 
1 1 1    3    4   14 o  196.617   7.7619  274.539   7.9332  118.695   13.344 155.8443 15.52386 
1 1 1    3    4   15 o   56.433   3.8456   21.335   6.9304   91.530   3.3354 -70.19460 7.691264 
1 1 1    3    4   16 o   77.553   2.7008   76.602   3.8533   78.504   3.7854 -1.902145 5.401566 
1 1 1    3    4   17 o  162.731   4.6571  164.355   6.2578  161.107   6.8990 3.248047 9.314272 
1 1 1    3    4   18 o   72.857   3.1390   46.110   5.1990   99.604   3.5190 -53.49348 6.277992 
1 1 1    3    4   19 o   12.899   3.3282   10.278   4.4128   15.520   4.9834 -5.241614 6.656340 
1 1 1    3    4   20 o  145.217   5.1291  157.032   6.8656  133.402   7.6219 23.63051 10.25817 
1 1 1    3    4   21 o  166.199   5.8739  179.661   6.8287  152.737   9.5594 26.92442 11.74790 
1 1 1    3    4   22 o  129.076   5.3172  138.195   5.9327  119.956   8.8257 18.23885 10.63433 
1 1 1    3    4   23 o   96.825   3.4244   97.595   4.7896   96.055   4.8955 1.540329 6.848796 
1 1 1    3    4   24 o  106.712   4.2203  105.875   5.7801  107.549   6.1511 -1.673958 8.440679 
1 1 1    3    4   25 o   23.305   4.0408   26.077   5.3021   20.534   6.0992 5.542694 8.081600 
1 1 1    3    4   26 o   60.007   2.9546   58.037   3.6432   61.977   4.6526 -3.940521 5.909271 
1 1 1    3    4   27 o   79.992   4.1634   79.992   4.1634  ?   ?       ?      ? 
1 1 1    3    4   28 o   21.166   4.2043   24.989   5.5606   17.343   6.3075 7.645861 8.408615 
1 1 1    3    4   29 o   45.696   3.3846   44.233   4.3450   47.159   5.1907 -2.925766 6.769217 
1 1 1    3    4   30 o   20.013   4.4664   20.855   6.1885   19.172   6.4420 1.683270 8.932897 
1 1 1    3    4   31 o   47.618   3.0905   49.655   3.9391   45.581   4.7631 4.073559 6.180961 
1 1 1    3    4   32 o   23.045   5.7553   27.031   9.3953   19.058   6.6499 7.972704 11.51060 
1 1 1    3    4   33 o   23.372   3.6779   12.499   5.4896   34.245   4.8962 -21.74650 7.355842 
1 1 1    3    4   34 o   17.222   4.4586   12.213   5.5552   22.231   6.9754 -10.01796 8.917252 
1 1 1    3    5    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5    1 o  146.580   3.9244  146.580   3.9244  ?   ?       ?      ? 
1 1 1    3    5    2 o  212.683   7.6549  212.683   7.6549  ?   ?       ?      ? 
1 1 1    3    5    3 o  192.494   7.1283  192.494   7.1283  ?   ?       ?      ? 
1 1 1    3    5    4 o  140.109   5.3381  140.109   5.3381  ?   ?       ?      ? 
1 1 1    3    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5    7 o   34.206   1.9445  ?   ?    34.206   1.9445      ?      ? 
1 1 1    3    5    8 o  140.107   9.1772   46.364   16.312  233.851   8.4150 -187.4870 18.35449 
1 1 1    3    5    9 o  207.539   13.017   59.305   23.733  355.773   10.704 -296.4681 26.03477 
1 1 1    3    5   10 o  238.067   7.3356  207.054   10.076  269.079   10.664 -62.02567 14.67120 
1 1 1    3    5   11 o   69.119   4.1518   18.085   7.3728  120.153   3.8199 -102.0683 8.303629 
1 1 1    3    5   12 o  196.867   5.4740  187.613   8.3854  206.119   7.0387 -18.50589 10.94801 
1 1 1    3    5   13 o  373.715   11.595  364.912   13.768  382.518   18.662 -17.60583 23.19098 
1 1 1    3    5   14 o  177.904   5.2240  184.319   7.1586  171.490   7.6101 12.82945 10.44793 
1 1 1    3    5   15 o   46.229   3.5091   46.229   3.5091  ?   ?       ?      ? 
1 1 1    3    5   16 o  134.879   4.2838  131.759   5.6621  137.998   6.4301 -6.238358 8.567687 
1 1 1    3    5   17 o   13.398   4.9642   13.398   4.9642  ?   ?       ?      ? 
1 1 1    3    5   18 o   96.391   3.5587  129.252   3.6800   63.530   6.0922 65.72186 7.117455 
1 1 1    3    5   19 o   33.829   2.7477   10.300   4.5948   57.359   3.0145 -47.05942 5.495353 
1 1 1    3    5   20 o   35.942   3.0760   56.208   2.8699   15.675   5.4415 40.53382 6.151942 
1 1 1    3    5   21 o   64.796   2.6307   75.555   3.2224   54.038   4.1592 21.51621 5.261487 
1 1 1    3    5   22 f   19.839   3.7923   15.245   5.4533   24.434   5.2715 -9.188786 7.584691 
1 1 1    3    5   23 o   58.767   4.5283   21.138   7.6238   96.397   4.8886 -75.25972 9.056545 
1 1 1    3    5   24 o   60.116   4.5276   16.784   7.1490  103.447   5.5577 -86.66294 9.055199 
1 1 1    3    5   25 o   57.335   2.9376   58.323   3.8903   56.347   4.4026 1.975990 5.875128 
1 1 1    3    5   26 o   20.197   4.2759   19.621   5.7602   20.772   6.3208 -1.151144 8.551730 
1 1 1    3    5   27 o   56.338   3.1574   58.228   4.0519   54.448   4.8434 3.779812 6.314715 
1 1 1    3    5   28 o   22.643   4.2415   21.852   6.0208   23.434   5.9758 -1.582062 8.482951 
1 1 1    3    5   29 f   57.654   3.0515   57.113   4.0546   58.195   4.5615 -1.082668 6.103037 
1 1 1    3    5   30 o   13.202   4.0746   10.568   4.9831   15.837   6.4481 -5.268969 8.149211 
1 1 1    3    5   31 o   33.297   3.7289   29.850   5.5894   36.744   4.9372 -6.893530 7.457729 
1 1 1    3    5   32 o   13.728   4.0974   14.864   6.0391   12.592   5.5392 2.272140 8.194706 
1 1 1    3    5   33 f   14.465   4.3124   15.144   6.2556   13.787   5.9376 1.356993 8.624784 
1 1 1    3    5   34 o   20.471   4.7633   21.820   6.5819   19.122   6.8872 2.697681 9.526509 
1 1 1    3    6    0 o  152.891   3.4676  146.895   4.1727  158.888   5.5394 -11.99309 6.935112 
1 1 1    3    6    1 o  273.115   10.112  273.115   10.112  ?   ?       ?      ? 
1 1 1    3    6    2 o  157.719   3.9843  157.719   3.9843  ?   ?       ?      ? 
1 1 1    3    6    3 o   32.650   1.2318   36.325   1.7093   28.974   1.7741 7.351067 2.463573 
1 1 1    3    6    4 o   75.287   3.6057   75.287   3.6057  ?   ?       ?      ? 
1 1 1    3    6    5 o   59.804   2.5461   62.845   2.8060   56.762   4.2494 6.082600 5.092228 
1 1 1    3    6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6    8 o   58.200   2.0717   44.498   3.2007   71.902   2.6313 -27.40410 4.143469 
1 1 1    3    6    9 o  258.228   9.6925  ?   ?   258.228   9.6925      ?      ? 
1 1 1    3    6   10 o  460.472   21.192  460.472   21.192  ?   ?       ?      ? 
1 1 1    3    6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   12 o  168.983   5.4050  156.026   7.3868  181.939   7.8925 -25.91376 10.81005 
1 1 1    3    6   13 o   95.747   6.2175   28.783   11.146  162.712   5.5138 -133.9287 12.43507 
1 1 1    3    6   14 o   84.836   5.3793   22.898   9.5303  146.775   4.9923 -123.8770 10.75867 
1 1 1    3    6   15 f   13.541   4.7676   13.541   4.7676  ?   ?       ?      ? 
1 1 1    3    6   16 f   41.088   2.9419   12.014   5.1164   70.162   2.9056 -58.14858 5.883850 
1 1 1    3    6   17 o   60.956   2.3333   51.465   3.6443   70.447   2.9149 -18.98109 4.666638 
1 1 1    3    6   18 o   80.088   2.6739   90.835   3.7072   69.341   3.8543 21.49451 5.347817 
1 1 1    3    6   19 o   85.145   5.7398   29.346   10.012  140.944   5.6159 -111.5985 11.47954 
1 1 1    3    6   20 o  151.939   4.5067  161.428   5.6015  142.450   7.0615 18.97832 9.013453 
1 1 1    3    6   21 o   14.694   3.7274   12.863   5.1103   16.526   5.4277 -3.662942 7.454873 
1 1 1    3    6   22 o   47.570   2.9751   47.352   4.5064   47.787   3.8855 -0.4344215 5.950189 
1 1 1    3    6   23 o   32.347   3.1365   32.499   4.2362   32.195   4.6266 0.3038597 6.273011 
1 1 1    3    6   24 o   19.264   4.3390   16.674   5.7422   21.854   6.5065 -5.179932 8.677931 
1 1 1    3    6   25 o   16.477   5.9276   16.477   5.9276  ?   ?       ?      ? 
1 1 1    3    6   26 o   38.829   3.2336   45.521   4.0013   32.136   5.0808 13.38457 6.467271 
1 1 1    3    6   27 o   80.122   4.1225   80.122   4.1225  ?   ?       ?      ? 
1 1 1    3    6   28 o   39.971   3.2299   38.126   4.1792   41.816   4.9257 -3.690025 6.459750 
1 1 1    3    6   29 o   23.794   4.4287   23.756   6.1457   23.833   6.3783 -0.7722092E-01 8.857313 
1 1 1    3    6   30 o   14.999   4.2724   13.593   5.8099   16.405   6.2658 -2.812311 8.544877 
1 1 1    3    6   31 o   25.317   3.7284   14.026   6.0516   36.609   4.3569 -22.58294 7.456820 
1 1 1    3    6   32 o   16.260   4.1654   11.699   5.3597   20.821   6.3779 -9.122047 8.330892 
1 1 1    3    6   33 o   16.305   4.5212   14.594   6.2851   18.017   6.5009 -3.423289 9.042364 
1 1 1    3    6   34 o   17.870   4.7139   13.529   5.9678   22.210   7.2985 -8.680577 9.427762 
1 1 1    3    7    0 o   85.884   2.0992   89.874   2.4923   81.894   3.3786 7.979935 4.198404 
1 1 1    3    7    1 o  154.061   3.0501  160.121   3.9890  148.000   4.6154 12.12039 6.100284 
1 1 1    3    7    2 o   95.355   1.9741   98.205   2.6545   92.505   2.9226 5.700424 3.948173 
1 1 1    3    7    3 o  100.570   2.9523  113.998   2.8028   87.143   5.1970 26.85524 5.904629 
1 1 1    3    7    4 o  136.756   5.8697  ?   ?   136.756   5.8697      ?      ? 
1 1 1    3    7    5 o   98.404   3.2212   98.922   4.5408   97.886   4.5701 1.036194 6.442446 
1 1 1    3    7    6 o  104.608   4.1092  104.608   4.1092  ?   ?       ?      ? 
1 1 1    3    7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7    8 o  185.779   4.8553  180.776   7.0248  190.781   6.7045 -10.00423 9.710672 
1 1 1    3    7    9 o  254.555   7.5596  321.167   8.6540  187.943   12.398 133.2239 15.11926 
1 1 1    3    7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   11 o  467.568   22.400  467.568   22.400  ?   ?       ?      ? 
1 1 1    3    7   12 o  131.792   4.0284  133.213   5.0775  130.372   6.2555 2.840683 8.056790 
1 1 1    3    7   13 f   75.072   5.0095   21.601   8.6892  128.544   4.9876 -106.9425 10.01892 
1 1 1    3    7   14 o  144.645   4.4923  152.864   6.0963  136.426   6.6000 16.43756 8.984695 
1 1 1    3    7   15 o   94.007   3.2721  100.569   4.3925   87.445   4.8512 13.12387 6.544294 
1 1 1    3    7   16 o  263.655   8.3364  254.588   11.616  272.723   11.961 -18.13466 16.67273 
1 1 1    3    7   17 o   30.642   2.2805   30.070   3.2053   31.213   3.2448 -1.143072 4.561044 
1 1 1    3    7   18 o  114.268   3.6178  122.147   4.3354  106.389   5.7930 15.75809 7.235651 
1 1 1    3    7   19 o  121.594   7.5328   33.777   13.779  209.411   6.0929 -175.6339 15.06561 
1 1 1    3    7   20 o   67.074   3.2643  ?   ?    67.074   3.2643      ?      ? 
1 1 1    3    7   21 o  156.930   6.0071  171.152   8.5011  142.708   8.4894 28.44447 12.01412 
1 1 1    3    7   22 o   58.118   2.5541   48.235   3.9601   68.001   3.2265 -19.76506 5.108107 
1 1 1    3    7   23 o   17.073   3.6647   11.457   4.9973   22.689   5.3617 -11.23222 7.329443 
1 1 1    3    7   24 o   42.332   2.8530   39.262   3.8765   45.401   4.1871 -6.139160 5.706025 
1 1 1    3    7   25 o   31.230   3.4603   12.309   5.3323   50.150   4.4114 -37.84052 6.920522 
1 1 1    3    7   26 o   74.365   4.9074   74.365   4.9074  ?   ?       ?      ? 
1 1 1    3    7   27 o   40.030   3.5618   49.033   3.8681   31.027   5.9818 18.00632 7.123554 
1 1 1    3    7   28 o   35.945   3.9557   27.994   6.0364   43.896   5.1139 -15.90187 7.911374 
1 1 1    3    7   29 o   28.549   3.9415   15.677   6.0793   41.421   5.0182 -25.74352 7.882932 
1 1 1    3    7   30 o   25.422   3.6208   11.714   5.3181   39.130   4.9152 -27.41589 7.241611 
1 1 1    3    7   31 o   60.058   3.2777   61.959   4.4958   58.158   4.7708 3.801140 6.555377 
1 1 1    3    7   32 o   29.981   4.2800   27.062   5.9787   32.900   6.1261 -5.838078 8.560020 
1 1 1    3    7   33 o   52.495   3.3654   53.801   4.2050   51.189   5.2556 2.612293 6.730791 
1 1 1    3    7   34 o   40.016   3.7058   40.576   4.9948   39.456   5.4756 1.120037 7.411518 
1 1 1    3    8    0 o  165.242   3.8708  151.837   4.9726  178.647   5.9333 -26.81023 7.741518 
1 1 1    3    8    1 o  201.101   4.7128  203.227   5.4601  198.975   7.6832 4.252136 9.425685 
1 1 1    3    8    2 o  334.243   16.564  334.243   16.564  ?   ?       ?      ? 
1 1 1    3    8    3 o  267.199   8.2970  267.199   8.2970  ?   ?       ?      ? 
1 1 1    3    8    4 o  149.287   4.7524  149.287   4.7524  ?   ?       ?      ? 
1 1 1    3    8    5 o  135.458   5.4681  135.458   5.4681  ?   ?       ?      ? 
1 1 1    3    8    6 o  102.595   4.8904  102.595   4.8904  ?   ?       ?      ? 
1 1 1    3    8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8    8 o   28.172   2.2145  ?   ?    28.172   2.2145      ?      ? 
1 1 1    3    8    9 o  111.205   4.6515   62.383   8.3257  160.027   4.1508 -97.64474 9.303021 
1 1 1    3    8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8   11 o  227.192   6.1721  263.113   7.7596  191.271   9.6004 71.84154 12.34420 
1 1 1    3    8   12 o  298.734   10.640  298.734   10.640  ?   ?       ?      ? 
1 1 1    3    8   13 o  282.824   10.592  282.824   10.592  ?   ?       ?      ? 
1 1 1    3    8   14 o  175.651   4.9633  181.660   6.7918  169.642   7.2395 12.01784 9.926700 
1 1 1    3    8   15 f  101.780   6.2024   27.113   11.440  176.447   4.7962 -149.3342 12.40476 
1 1 1    3    8   16 o  194.713   5.7252  198.638   7.6618  190.788   8.5094 7.850189 11.45043 
1 1 1    3    8   17 o   43.943   2.1737   43.575   2.9097   44.311   3.2303 -0.7352676 4.347498 
1 1 1    3    8   18 o   99.110   3.1224  103.281   3.8179   94.939   4.9417 8.342651 6.244741 
1 1 1    3    8   19 o  155.365   6.5698  ?   ?   155.365   6.5698      ?      ? 
1 1 1    3    8   20 o   54.938   4.0683   20.911   6.9571   88.964   4.2193 -68.05292 8.136557 
1 1 1    3    8   21 o   78.085   3.1193   67.143   4.3499   89.026   4.4719 -21.88273 6.238568 
1 1 1    3    8   22 o   39.383   2.7425   40.986   3.7129   37.779   4.0373 3.206768 5.485020 
1 1 1    3    8   23 f   74.300   4.9130   38.841   7.5278  109.759   6.3152 -70.91781 9.825933 
1 1 1    3    8   24 o  104.868   4.1713  108.518   5.0333  101.218   6.6532 7.299301 8.342585 
1 1 1    3    8   25 o   35.760   3.8878   20.295   6.4406   51.225   4.3564 -30.92988 7.775557 
1 1 1    3    8   26 o   26.503   3.2978   10.253   4.8256   42.753   4.4961 -32.49995 6.595602 
1 1 1    3    8   27 f   37.607   3.4253   35.159   4.6466   40.056   5.0340 -4.897198 6.850687 
1 1 1    3    8   28 o   46.730   4.1456   16.990   6.7000   76.471   4.8842 -59.48113 8.291297 
1 1 1    3    8   29 f   20.389   3.7015   11.776   5.2800   29.003   5.1891 -17.22775 7.403025 
1 1 1    3    8   30 o   41.584   3.3120   38.365   4.6503   44.802   4.7172 -6.437443 6.623984 
1 1 1    3    8   31 o   37.898   3.5483   33.647   5.1712   42.149   4.8602 -8.501846 7.096666 
1 1 1    3    8   32 o   23.702   3.7879   12.707   5.6706   34.696   5.0238 -21.98858 7.575883 
1 1 1    3    8   33 o   19.884   4.8456   15.496   6.3902   24.272   7.2859 -8.776083 9.691229 
1 1 1    3    8   34 o   33.136   3.9258   14.714   6.2822   51.557   4.7099 -36.84296 7.851633 
1 1 1    3    8   35 o   32.864   4.6004   32.898   5.9765   32.829   6.9955 0.6848907E-01 9.200823 
1 1 1    3    9    0 o  135.889   3.0376  124.350   3.8104  147.428   4.7317 -23.07806 6.075199 
1 1 1    3    9    1 o   72.691   1.7653   69.290   2.2559   76.093   2.7158 -6.802437 3.530595 
1 1 1    3    9    2 o   96.113   1.8976   94.606   2.7309   97.619   2.6354 -3.012993 3.795202 
1 1 1    3    9    3 o  174.425   4.0175  179.290   4.7991  169.561   6.4443 9.728592 8.034971 
1 1 1    3    9    4 o  190.251   5.3496  190.251   5.3496  ?   ?       ?      ? 
1 1 1    3    9    5 o   97.211   2.8965  111.985   2.7118   82.437   5.1191 29.54900 5.793046 
1 1 1    3    9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    9    9 o  117.092   3.4451  118.272   4.7700  115.913   4.9721 2.358627 6.890178 
1 1 1    3    9   10 o  255.854   10.972  157.361   16.800  354.346   14.119 -196.9854 21.94467 
1 1 1    3    9   11 o  121.751   3.7969  127.660   5.4405  115.841   5.2979 11.81982 7.593874 
1 1 1    3    9   12 f  175.963   6.1748  213.746   9.0578  138.179   8.3947 75.56696 12.34968 
1 1 1    3    9   13 o   81.573   5.3448   28.156   9.7262  134.990   4.4347 -106.8333 10.68954 
1 1 1    3    9   14 o  241.440   7.8106  231.481   9.7478  251.398   12.207 -19.91693 15.62117 
1 1 1    3    9   15 o  119.028   7.8488   35.676   14.035  202.380   7.0319 -166.7040 15.69765 
1 1 1    3    9   16 o  129.979   4.6226  176.086   5.3157   83.872   7.5643 92.21449 9.245291 
1 1 1    3    9   17 o   33.097   2.4392   31.009   3.4043   35.184   3.4943 -4.175585 4.878457 
1 1 1    3    9   18 o   22.287   2.8607   25.715   3.6994   18.859   4.3644 6.856020 5.721336 
1 1 1    3    9   19 o  120.442   3.5706  118.544   5.1685  122.341   4.9280 -3.797691 7.141265 
1 1 1    3    9   20 o   89.350   2.7220   87.547   3.8334   91.153   3.8655 -3.605804 5.443988 
1 1 1    3    9   21 o   83.938   2.7799   93.143   3.5476   74.732   4.2808 18.41043 5.559765 
1 1 1    3    9   22 o   55.807   4.1725   16.842   6.9932   94.771   4.5535 -77.92920 8.344992 
1 1 1    3    9   23 o  148.036   6.2299  148.907   7.3833  147.164   10.037 1.742371 12.45983 
1 1 1    3    9   24 o   53.217   3.1839   69.802   3.4411   36.631   5.3579 33.17050 6.367761 
1 1 1    3    9   25 o   64.685   4.2001   43.517   5.3519   85.853   6.4747 -42.33619 8.400296 
1 1 1    3    9   26 o  103.638   5.8360  103.638   5.8360  ?   ?       ?      ? 
1 1 1    3    9   27 o   58.958   4.6770   58.958   4.6770  ?   ?       ?      ? 
1 1 1    3    9   28 o   27.573   3.6865   14.696   5.8062   40.449   4.5440 -25.75349 7.372905 
1 1 1    3    9   29 o   78.201   4.9197   78.201   4.9197  ?   ?       ?      ? 
1 1 1    3    9   30 o   52.780   4.2479   30.863   6.4688   74.697   5.5075 -43.83429 8.495781 
1 1 1    3    9   31 o   15.376   4.2688   12.895   5.4357   17.857   6.5836 -4.961719 8.537599 
1 1 1    3    9   32 o   25.466   4.6686   24.901   6.6331   26.031   6.5714 -1.129732 9.337123 
1 1 1    3    9   33 o   22.076   4.6476   18.584   6.7211   25.568   6.4209 -6.984152 9.295213 
1 1 1    3    9   34 o   25.771   4.1127   13.784   6.0894   37.757   5.5296 -23.97381 8.225415 
1 1 1    3    9   35 o   11.120   3.7476   9.9979   4.8400   12.243   5.7229 -2.245020 7.495170 
1 1 1    3   10    0 o  121.889   3.1145  131.107   3.4427  112.671   5.1912 18.43649 6.229050 
1 1 1    3   10    1 o  198.029   4.5540  197.928   5.3358  198.130   7.3813 -0.2014313 9.107903 
1 1 1    3   10    2 o   39.586   1.3763   38.566   2.0225   40.607   1.8670 -2.041317 2.752519 
1 1 1    3   10    3 o  256.104   6.5046  255.446   10.604  256.762   7.5365 -1.316254 13.00912 
1 1 1    3   10    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10    5 o  216.831   6.3861  216.831   6.3861  ?   ?       ?      ? 
1 1 1    3   10    6 o   80.733   2.3624   82.071   2.5470   79.396   3.9794 2.674484 4.724757 
1 1 1    3   10    7 o   85.693   2.4471   85.693   2.4471  ?   ?       ?      ? 
1 1 1    3   10    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10    9 o  275.523   7.0776  307.676   9.0528  243.370   10.882 64.30621 14.15511 
1 1 1    3   10   10 o  102.761   4.7664  102.761   4.7664  ?   ?       ?      ? 
1 1 1    3   10   11 o  220.468   6.4301  218.832   9.6722  222.104   8.4755 -3.272308 12.86022 
1 1 1    3   10   12 o  122.911   3.7660  121.839   5.2831  123.983   5.3683 -2.144051 7.531927 
1 1 1    3   10   13 o   70.392   4.7255   23.160   8.5082  117.624   4.1146 -94.46405 9.450918 
1 1 1    3   10   14 o   45.116   1.9749   43.397   2.7541   46.834   2.8311 -3.436928 3.949733 
1 1 1    3   10   15 o  220.162   6.1154  222.402   8.2164  217.921   9.0601 4.480911 12.23090 
1 1 1    3   10   16 o  143.916   4.4204  171.742   5.6074  116.090   6.8348 55.65157 8.840718 
1 1 1    3   10   17 o   60.382   4.3501   17.857   7.2583  102.907   4.7969 -85.04999 8.700181 
1 1 1    3   10   18 o   90.163   5.8416   25.593   10.514  154.733   5.0935 -129.1400 11.68312 
1 1 1    3   10   19 o   66.896   2.7618   68.758   4.1330   65.034   3.6644 3.723373 5.523531 
1 1 1    3   10   20 f   75.225   5.2461   22.787   9.1003  127.663   5.2221 -104.8757 10.49219 
1 1 1    3   10   21 o  114.838   7.8551   34.355   13.708  195.321   7.6738 -160.9660 15.71020 
1 1 1    3   10   22 f   79.002   5.4707   36.591   8.9668  121.412   6.2699 -84.82159 10.94144 
1 1 1    3   10   23 o   68.527   2.8800   69.892   3.8873   67.162   4.2505 2.730499 5.760021 
1 1 1    3   10   24 o   62.878   2.8882   69.040   3.6705   56.716   4.4603 12.32468 5.776410 
1 1 1    3   10   25 o   44.284   4.1325   19.817   7.0574   68.751   4.3014 -48.93437 8.264934 
1 1 1    3   10   26 o   73.131   3.9169   73.131   3.9169  ?   ?       ?      ? 
1 1 1    3   10   27 o   26.352   3.5584   12.218   5.4955   40.486   4.5218 -28.26793 7.116721 
1 1 1    3   10   28 o   48.062   3.1187   48.611   3.7020   47.513   5.0199 1.097706 6.237343 
1 1 1    3   10   29 o   30.736   3.9211   15.705   6.2615   45.768   4.7217 -30.06353 7.842229 
1 1 1    3   10   30 o   14.738   4.2012   15.101   5.7850   14.375   6.0939 0.7253494 8.402485 
1 1 1    3   10   31 o   39.496   3.1240   39.403   4.3972   39.589   4.4387 -0.1864281 6.247950 
1 1 1    3   10   32 f   17.513   4.3866   13.569   5.6043   21.457   6.7498 -7.887777 8.773180 
1 1 1    3   10   33 o   18.697   4.2031   10.675   4.9962   26.718   6.7604 -16.04243 8.406256 
1 1 1    3   10   34 o   24.214   4.6139   28.128   6.1522   20.301   6.8777 7.826834 9.227840 
1 1 1    3   10   35 o   19.740   4.9269   17.384   6.8099   22.096   7.1221 -4.711855 9.853889 
1 1 1    3   11    0 o  252.078   5.5512  243.248   6.5919  260.909   8.9338 -17.66132 11.10250 
1 1 1    3   11    1 o  197.013   4.5090  192.271   5.4439  201.754   7.1894 -9.483368 9.017919 
1 1 1    3   11    2 o   66.985   1.7023   66.964   2.0373   67.007   2.7279 -0.4314423E-01 3.404667 
1 1 1    3   11    3 o  165.819   4.1039  166.758   4.6444  164.879   6.7673 1.878830 8.207725 
1 1 1    3   11    4 o  373.154   7.6617  370.845   11.399  375.462   10.241 -4.617340 15.32333 
1 1 1    3   11    5 o  326.907   7.5495  319.792   9.5621  334.022   11.685 -14.22906 15.09893 
1 1 1    3   11    6 o  299.417   8.1871  299.417   8.1871  ?   ?       ?      ? 
1 1 1    3   11    7 o  317.347   9.6624  318.148   9.4598  316.546   16.851 1.601685 19.32481 
1 1 1    3   11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   11    9 o  115.736   4.9729  ?   ?   115.736   4.9729      ?      ? 
1 1 1    3   11   10 o  203.339   5.4204  201.792   7.9325  204.886   7.3891 -3.094131 10.84083 
1 1 1    3   11   11 o  251.195   6.5537  263.017   9.3990  239.374   9.1357 23.64261 13.10734 
1 1 1    3   11   12 o  154.914   4.2379  152.679   6.1223  157.149   5.8615 -4.470169 8.475857 
1 1 1    3   11   13 o  102.049   2.9425   99.680   4.3839  104.418   3.9260 -4.738487 5.884937 
1 1 1    3   11   14 o  100.465   2.9699   99.676   4.2526  101.255   4.1469 -1.578926 5.939832 
1 1 1    3   11   15 o  115.026   4.3556   82.555   6.7058  147.497   5.5604 -64.94162 8.711249 
1 1 1    3   11   16 o   51.696   2.0936   50.763   2.9315   52.628   2.9899 -1.864613 4.187273 
1 1 1    3   11   17 o  138.359   4.3660  136.500   5.8122  140.218   6.5165 -3.717743 8.731917 
1 1 1    3   11   18 o  144.362   5.9601  ?   ?   144.362   5.9601      ?      ? 
1 1 1    3   11   19 o   82.915   5.7372   26.019   10.013  139.811   5.6043 -113.7923 11.47450 
1 1 1    3   11   20 o   25.572   3.1341   13.346   5.3072   37.799   3.3353 -24.45260 6.268184 
1 1 1    3   11   21 o  107.858   7.5165   31.152   12.750  184.563   7.9647 -153.4111 15.03304 
1 1 1    3   11   22 o   42.115   4.0131   42.115   4.0131  ?   ?       ?      ? 
1 1 1    3   11   23 o   25.305   3.9576   23.907   5.9268   26.702   5.2462 -2.795317 7.915139 
1 1 1    3   11   24 o  165.964   6.5573  184.663   8.7666  147.265   9.7538 37.39803 13.11450 
1 1 1    3   11   25 o   30.032   3.5154   12.589   5.5659   47.475   4.2958 -34.88590 7.030892 
1 1 1    3   11   26 o   34.367   3.7121   29.697   5.9882   39.036   4.3887 -9.339554 7.424205 
1 1 1    3   11   27 o   48.629   3.9131   14.560   6.1504   82.699   4.8397 -68.13898 7.826265 
1 1 1    3   11   28 o   38.270   5.5740   38.270   5.5740  ?   ?       ?      ? 
1 1 1    3   11   29 o   34.734   3.7281   36.484   5.6962   32.983   4.8113 3.500778 7.456241 
1 1 1    3   11   30 o   31.836   3.6945   25.903   5.8425   37.768   4.5235 -11.86483 7.388968 
1 1 1    3   11   31 o   14.231   4.0736   12.160   5.3179   16.301   6.1721 -4.141206 8.147112 
1 1 1    3   11   32 o   13.448   3.9230   15.817   5.9334   11.079   5.1336 4.738148 7.845926 
1 1 1    3   11   33 o   15.006   4.0879   11.242   5.1353   18.769   6.3618 -7.526912 8.175801 
1 1 1    3   11   34 o   26.895   3.4113   11.712   5.2774   42.078   4.3239 -30.36533 6.822539 
1 1 1    3   11   35 o   29.132   4.8276   29.451   6.8798   28.812   6.7743 0.6388416 9.655189 
1 1 1    3   12    0 o  247.693   5.6454  248.199   6.6789  247.186   9.1034 1.013687 11.29072 
1 1 1    3   12    1 o  112.643   2.5750  110.110   3.1089  115.176   4.1058 -5.065857 5.150082 
1 1 1    3   12    2 o  316.685   7.7993  317.689   9.1017  315.681   12.668 2.007935 15.59861 
1 1 1    3   12    3 o  178.607   4.1716  178.377   5.9340  178.837   5.8649 -0.4602814 8.343244 
1 1 1    3   12    4 o  468.556   12.124  471.506   14.152  465.606   19.689 5.900604 24.24727 
1 1 1    3   12    5 o   29.859   1.1959   29.284   1.7573   30.435   1.6226 -1.151068 2.391826 
1 1 1    3   12    6 o  123.345   3.1434  124.640   3.7061  122.050   5.0783 2.589264 6.286839 
1 1 1    3   12    7 o  251.001   8.0677  250.597   7.5263  251.406   14.273 -0.8084412 16.13538 
1 1 1    3   12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   12   10 o  151.104   4.1972  149.876   5.9864  152.332   5.8846 -2.455902 8.394423 
1 1 1    3   12   11 o  136.398   3.9677  164.873   5.1652  107.923   6.0241 56.95071 7.935359 
1 1 1    3   12   12 o  187.497   5.2934  188.001   7.3508  186.994   7.6189 1.007370 10.58685 
1 1 1    3   12   13 o  137.641   3.7585  136.979   5.1739  138.304   5.4532 -1.324402 7.517082 
1 1 1    3   12   14 o   71.105   4.7175   22.583   8.7033  119.627   3.6429 -97.04349 9.434975 
1 1 1    3   12   15 o   78.937   2.4286   87.192   3.2127   70.681   3.6430 16.51173 4.857207 
1 1 1    3   12   16 o   46.961   3.3535   15.814   5.9933   78.108   3.0108 -62.29342 6.707044 
1 1 1    3   12   17 o   14.885   3.4167   15.349   4.9210   14.421   4.7410 0.9272375 6.833301 
1 1 1    3   12   18 o   62.500   2.7511   50.504   4.2276   74.496   3.5217 -23.99217 5.502270 
1 1 1    3   12   19 o   82.956   5.6262   28.520   10.133  137.393   4.8935 -108.8732 11.25246 
1 1 1    3   12   20 f   52.304   3.9069   14.701   6.4313   89.908   4.4379 -75.20745 7.813853 
1 1 1    3   12   21 f   49.743   4.0675   19.087   6.9589   80.400   4.2132 -61.31264 8.134927 
1 1 1    3   12   22 o   62.401   4.4326   17.318   7.4780  107.484   4.7615 -90.16531 8.865224 
1 1 1    3   12   23 o   83.675   5.2657   43.023   8.4715  124.326   6.2565 -81.30247 10.53141 
1 1 1    3   12   24 o   48.425   3.0101   58.755   3.6640   38.095   4.7768 20.65997 6.020209 
1 1 1    3   12   25 o  101.888   5.2111  101.888   5.2111  ?   ?       ?      ? 
1 1 1    3   12   26 o   66.155   5.3252   19.612   8.3374  112.699   6.6270 -93.08736 10.65032 
1 1 1    3   12   27 o   55.441   3.3733   56.563   4.2604   54.320   5.2311 2.242599 6.746531 
1 1 1    3   12   28 o   45.766   4.2049   14.237   6.3952   77.294   5.4614 -63.05740 8.409843 
1 1 1    3   12   29 o   65.430   4.2070   45.898   6.0315   84.962   5.8666 -39.06478 8.414034 
1 1 1    3   12   30 o   44.022   5.5639   43.995   10.029   44.048   4.8225 -0.5322266E-01 11.12789 
1 1 1    3   12   31 o   41.485   4.0525   31.297   5.7516   51.674   5.7106 -20.37684 8.105096 
1 1 1    3   12   32 o   32.567   3.0735   10.258   4.8917   54.876   3.7226 -44.61758 6.147062 
1 1 1    3   12   33 o   20.292   4.7201   18.066   6.3779   22.518   6.9600 -4.452065 9.440258 
1 1 1    3   12   34 o   12.892   3.9825   12.934   5.5675   12.850   5.6960 0.8426952E-01 7.965066 
1 1 1    3   13    0 o  108.575   2.7324  100.804   3.0944  116.345   4.5043 -15.54080 5.464820 
1 1 1    3   13    1 o   84.349   2.3979   83.719   2.6154   84.979   4.0200 -1.260277 4.795862 
1 1 1    3   13    2 o  111.479   2.6740  113.442   2.9617  109.515   4.4529 3.927734 5.347913 
1 1 1    3   13    3 o  118.457   3.1719  105.387   4.0992  131.528   4.8416 -26.14149 6.343828 
1 1 1    3   13    4 o   97.460   2.3388   95.344   2.9780   99.576   3.6071 -4.232010 4.677530 
1 1 1    3   13    5 o   52.590   1.3421   52.641   1.9216   52.538   1.8740 0.1034737 2.684114 
1 1 1    3   13    6 o  132.324   3.5390  133.469   3.9322  131.179   5.8852 2.290131 7.077961 
1 1 1    3   13    7 o  264.607   6.7585  261.326   7.3713  267.888   11.330 -6.561951 13.51690 
1 1 1    3   13    8 o  323.176   8.4209  323.176   8.4209  ?   ?       ?      ? 
1 1 1    3   13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13   10 f  214.117   5.8150  244.620   8.7744  183.614   7.6333 61.00586 11.62997 
1 1 1    3   13   11 o   64.951   1.7871   64.126   2.4592   65.775   2.5938 -1.649437 3.574241 
1 1 1    3   13   12 o  127.708   3.8009  116.330   5.5994  139.087   5.1413 -22.75667 7.601703 
1 1 1    3   13   13 o   80.993   2.3953   80.457   3.4477   81.528   3.3262 -1.070129 4.790654 
1 1 1    3   13   14 o   72.004   2.2135   72.437   3.0480   71.571   3.2105 0.8659744 4.426914 
1 1 1    3   13   15 o  134.116   4.6737   98.643   7.6532  169.588   5.3667 -70.94539 9.347367 
1 1 1    3   13   16 o  173.889   4.8710  176.441   7.0451  171.336   6.7285 5.104950 9.741993 
1 1 1    3   13   17 o   26.306   2.6321   27.374   3.7498   25.237   3.6946 2.137573 5.264120 
1 1 1    3   13   18 o   50.794   3.6861   17.780   6.6170   83.809   3.2504 -66.02989 7.372181 
1 1 1    3   13   19 o   54.143   3.9926   16.708   6.8457   91.579   4.1110 -74.87051 7.985289 
1 1 1    3   13   20 o   86.308   3.0547   98.974   4.0345   73.643   4.5876 25.33151 6.109313 
1 1 1    3   13   21 o  157.027   5.3202  167.667   6.5255  146.386   8.4044 21.28091 10.64033 
1 1 1    3   13   22 o   66.091   3.0116   69.647   3.8576   62.534   4.6257 7.112514 6.023171 
1 1 1    3   13   23 o   39.451   3.6540   15.536   6.3108   63.365   3.6853 -47.82858 7.308045 
1 1 1    3   13   24 f   26.529   5.9411   26.529   5.9411  ?   ?       ?      ? 
1 1 1    3   13   25 o   53.485   3.5455   40.164   5.2250   66.806   4.7939 -26.64238 7.090986 
1 1 1    3   13   26 o   45.198   3.0714   44.152   4.2216   46.245   4.4624 -2.092808 6.142848 
1 1 1    3   13   27 o   55.266   4.4933   17.974   7.5036   92.557   4.9451 -74.58304 8.986533 
1 1 1    3   13   28 o   42.139   4.0226   27.423   6.7474   56.855   4.3817 -29.43203 8.045296 
1 1 1    3   13   29 o   19.514   4.6999   19.834   6.7961   19.194   6.4938 0.6402569 9.399817 
1 1 1    3   13   30 o   15.779   4.4021   12.767   5.8155   18.792   6.6102 -6.024399 8.804282 
1 1 1    3   13   31 o   18.413   4.6166   19.712   6.6618   17.113   6.3931 2.599369 9.233156 
1 1 1    3   13   32 o   20.512   4.8019   16.718   6.9623   24.305   6.6149 -7.587336 9.603709 
1 1 1    3   13   33 o   47.355   4.0543   43.110   6.7382   51.600   4.5108 -8.490318 8.108674 
1 1 1    3   13   34 f   26.997   4.2298   18.118   6.4207   35.877   5.5082 -17.75961 8.459663 
1 1 1    3   14    0 o  120.247   3.0931  117.999   3.5227  122.496   5.0852 -4.497108 6.186201 
1 1 1    3   14    1 o  182.040   4.7035  174.445   5.5087  189.635   7.6253 -15.18990 9.406979 
1 1 1    3   14    2 o  215.321   5.6498  211.850   6.2281  218.792   9.4282 -6.942032 11.29954 
1 1 1    3   14    3 o  152.109   4.1982  150.668   4.4697  153.550   7.1078 -2.882111 8.396380 
1 1 1    3   14    4 o  174.593   4.2087  178.034   4.9382  171.152   6.8167 6.881653 8.417426 
1 1 1    3   14    5 o  137.028   3.3031  140.290   3.5457  133.766   5.5741 6.523697 6.606265 
1 1 1    3   14    6 o  200.825   4.0400  199.275   5.3084  202.375   6.0917 -3.099762 8.080082 
1 1 1    3   14    7 o  161.759   3.8797  159.411   4.4607  164.107   6.3491 -4.696030 7.759448 
1 1 1    3   14    8 o  189.241   4.4375  181.214   5.1578  197.267   7.2224 -16.05269 8.875040 
1 1 1    3   14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14   10 o  149.190   5.5542  ?   ?   149.190   5.5542      ?      ? 
1 1 1    3   14   11 o  204.826   4.8291  212.517   6.0424  197.135   7.5346 15.38187 9.658216 
1 1 1    3   14   12 o   30.629   1.6505   29.939   2.0332   31.318   2.6004 -1.378859 3.300935 
1 1 1    3   14   13 o  189.763   5.2507  191.809   7.0514  187.718   7.7819 4.090897 10.50141 
1 1 1    3   14   14 o  124.135   3.6576  121.220   5.0344  127.049   5.3073 -5.828247 7.315268 
1 1 1    3   14   15 o  127.842   3.7947  134.179   4.7529  121.506   5.9168 12.67278 7.589390 
1 1 1    3   14   16 o   28.093   2.4136   28.511   3.3903   27.675   3.4364 0.8364754 4.827290 
1 1 1    3   14   17 o   33.119   3.1060   13.166   5.3786   53.073   3.1080 -39.90697 6.211976 
1 1 1    3   14   18 o   87.192   3.1797   87.244   3.8850   87.139   5.0348 0.1055756 6.359450 
1 1 1    3   14   19 o   77.859   2.7689   78.885   3.6629   76.833   4.1533 2.051788 5.537741 
1 1 1    3   14   20 o  153.595   5.4793  154.920   6.8321  152.271   8.5682 2.649643 10.95863 
1 1 1    3   14   21 o  133.727   4.9106  121.061   6.7285  146.394   7.1542 -25.33350 9.821211 
1 1 1    3   14   22 o  156.568   6.2028  129.565   8.2911  183.571   9.2279 -54.00630 12.40551 
1 1 1    3   14   23 o  172.280   6.8514  172.967   8.2208  171.593   10.963 1.373413 13.70274 
1 1 1    3   14   24 o   59.365   2.9644   60.275   3.7100   58.455   4.6246 1.819927 5.928846 
1 1 1    3   14   25 o   15.489   4.3043   15.575   6.1417   15.404   6.0323 0.1702471 8.608629 
1 1 1    3   14   26 o   36.497   3.7413   13.597   5.9129   59.398   4.5857 -45.80027 7.482691 
1 1 1    3   14   27 o   64.620   3.5986   40.517   6.5020   88.724   3.0858 -48.20644 7.197127 
1 1 1    3   14   28 o   86.473   3.4059   84.780   4.6215   88.166   5.0043 -3.386383 6.811895 
1 1 1    3   14   29 o   47.016   3.9754   16.122   6.9896   77.911   3.7896 -61.78898 7.950857 
1 1 1    3   14   30 o   24.019   4.8970   23.947   7.2902   24.092   6.5403 -0.1452312 9.794025 
1 1 1    3   14   31 o   14.071   4.2557   16.800   6.7128   11.342   5.2328 5.458137 8.511366 
1 1 1    3   14   32 o   39.093   3.8450   34.704   6.2278   43.483   4.5110 -8.779148 7.689909 
1 1 1    3   14   33 o   26.592   4.0691   13.400   6.1426   39.784   5.3384 -26.38399 8.138138 
1 1 1    3   14   34 o   13.737   4.1131   10.384   4.8327   17.090   6.6569 -6.706076 8.226171 
1 1 1    3   15    0 o   71.209   2.0987   72.089   2.1427   70.329   3.6093 1.759918 4.197409 
1 1 1    3   15    1 o  133.103   3.2335  128.679   3.4966  137.526   5.4401 -8.847061 6.466953 
1 1 1    3   15    2 o   71.925   2.0971   71.371   2.3797   72.479   3.4537 -1.108109 4.194163 
1 1 1    3   15    3 o   17.114   2.9285   19.258   2.6443   14.969   5.2260 4.289577 5.856954 
1 1 1    3   15    4 o  169.640   4.7790  174.051   4.6385  165.230   8.3570 8.820358 9.557994 
1 1 1    3   15    5 o   76.925   2.1388   78.033   2.3578   75.816   3.5691 2.217445 4.277539 
1 1 1    3   15    6 o   63.765   1.6161   65.222   2.2115   62.307   2.3572 2.915657 3.232228 
1 1 1    3   15    7 o  127.501   2.9463  124.582   3.5404  130.420   4.7104 -5.837257 5.892555 
1 1 1    3   15    8 o   41.804   1.5098   39.975   1.9291   43.632   2.3231 -3.657471 3.019614 
1 1 1    3   15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   15   11 o  101.567   2.6622  106.804   3.0886   96.331   4.3370 10.47308 5.324370 
1 1 1    3   15   12 o  112.239   2.8752  113.148   3.4218  111.330   4.6214 1.818062 5.750365 
1 1 1    3   15   13 o  149.073   4.1117  144.661   6.5058  153.485   5.0296 -8.824142 8.223311 
1 1 1    3   15   14 o   25.309   2.1933   22.867   2.9739   27.750   3.2246 -4.883219 4.386611 
1 1 1    3   15   15 f   32.455   2.9725   14.487   5.2136   50.423   2.8568 -35.93599 5.945012 
1 1 1    3   15   16 f  130.448   3.7221  128.579   4.8819  132.318   5.6198 -3.739136 7.444128 
1 1 1    3   15   17 o  119.968   3.7862  117.757   5.3810  122.179   5.3280 -4.422592 7.572479 
1 1 1    3   15   18 o   35.611   3.5247   18.824   6.2390   52.398   3.2815 -33.57412 7.049369 
1 1 1    3   15   19 o   82.726   2.8533   82.661   3.8850   82.790   4.1800 -0.1290359 5.706598 
1 1 1    3   15   20 o   64.804   2.6746   79.508   3.3396   50.099   4.1786 29.40856 5.349227 
1 1 1    3   15   21 o   86.244   2.6634   92.078   3.8404   80.411   3.6913 11.66779 5.326768 
1 1 1    3   15   22 o   59.566   2.4364   60.582   3.6731   58.550   3.2020 2.032650 4.872818 
1 1 1    3   15   23 o  108.732   4.1434  111.001   4.9162  106.463   6.6710 4.537476 8.286761 
1 1 1    3   15   24 o   35.887   3.4274   11.525   5.3563   60.250   4.2777 -48.72497 6.854839 
1 1 1    3   15   25 o   24.825   3.9230   14.541   5.9378   35.108   5.1285 -20.56722 7.845963 
1 1 1    3   15   26 o   24.702   3.9933   16.159   6.1271   33.245   5.1229 -17.08623 7.986539 
1 1 1    3   15   27 o   25.142   4.3121   24.062   6.3208   26.223   5.8671 -2.160221 8.624111 
1 1 1    3   15   28 o   36.638   4.0427   18.950   7.0629   54.325   3.9357 -35.37556 8.085410 
1 1 1    3   15   29 o   21.201   4.1682   13.693   5.9952   28.708   5.7927 -15.01510 8.336493 
1 1 1    3   15   30 o   60.150   3.0464   59.366   4.5785   60.934   4.0200 -1.568638 6.092857 
1 1 1    3   15   31 o   31.343   4.6618   17.535   6.8641   45.151   6.3098 -27.61641 9.323576 
1 1 1    3   15   32 o   49.713   3.2589   50.974   4.8687   48.452   4.3333 2.522091 6.517787 
1 1 1    3   15   33 o   14.490   4.3838   13.725   6.2313   15.255   6.1678 -1.529460 8.767606 
1 1 1    3   15   34 o   17.142   4.8119   16.226   6.8987   18.059   6.7101 -1.833494 9.623835 
1 1 1    3   16    0 o   86.862   2.0975   87.331   2.4977   86.393   3.3704 0.9378204 4.194971 
1 1 1    3   16    1 o  100.906   2.6614   99.709   2.9076  102.103   4.4585 -2.393425 5.322756 
1 1 1    3   16    2 o  236.230   6.6674  231.356   6.8151  241.104   11.462 -9.747604 13.33471 
1 1 1    3   16    3 o  122.544   2.9137  124.436   3.6386  120.651   4.5518 3.785515 5.827351 
1 1 1    3   16    4 o   36.213   1.7986   33.767   1.9650   38.658   3.0131 -4.890705 3.597209 
1 1 1    3   16    5 o  205.025   5.6700  199.943   5.7838  210.105   9.7541 -10.16191 11.33999 
1 1 1    3   16    6 o   41.858   1.5692   42.231   1.8943   41.485   2.5023 0.7462463 3.138405 
1 1 1    3   16    7 o  141.087   3.6728  142.303   3.6956  139.870   6.3482 2.433167 7.345531 
1 1 1    3   16    8 o  127.773   3.0260  129.255   3.7823  126.291   4.7246 2.963562 6.052055 
1 1 1    3   16    9 o  131.143   3.3269  130.417   4.0187  131.868   5.3030 -1.450867 6.653702 
1 1 1    3   16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   16   11 o   40.857   1.6638   34.965   2.1683   46.749   2.5241 -11.78429 3.327522 
1 1 1    3   16   12 o   67.608   1.8684   66.644   2.1514   68.572   3.0554 -1.927994 3.736826 
1 1 1    3   16   13 o   99.234   2.4596   98.596   2.9527   99.871   3.9344 -1.274918 4.919125 
1 1 1    3   16   14 o  193.326   4.6763  190.529   5.4976  196.123   7.5663 -5.594147 9.352636 
1 1 1    3   16   15 o  161.949   5.0863  168.458   6.9166  155.441   7.4594 13.01729 10.17258 
1 1 1    3   16   16 o  133.102   4.5680  135.071   5.5214  131.133   7.2787 3.938690 9.135949 
1 1 1    3   16   17 o   92.940   2.9678   91.568   3.8585   94.312   4.5105 -2.744598 5.935691 
1 1 1    3   16   18 o   47.155   2.7684   35.848   4.5189   58.462   3.1994 -22.61319 5.536839 
1 1 1    3   16   19 o   57.580   4.1150   20.318   7.6792   94.843   2.9602 -74.52470 8.230010 
1 1 1    3   16   20 o   30.918   3.0328   10.545   4.9267   51.290   3.5384 -40.74470 6.065644 
1 1 1    3   16   21 o   75.767   2.9583   73.712   3.7639   77.821   4.5650 -4.109680 5.916598 
1 1 1    3   16   22 o   54.970   4.1296   15.744   6.9516   94.195   4.4597 -78.45115 8.259221 
1 1 1    3   16   23 o   18.291   3.7534   10.911   5.0970   25.671   5.5111 -14.76053 7.506768 
1 1 1    3   16   24 o   25.464   3.2766   13.140   5.5974   37.787   3.4078 -24.64681 6.553103 
1 1 1    3   16   25 o   66.721   4.9973   32.433   8.5565  101.009   5.1651 -68.57681 9.994617 
1 1 1    3   16   26 o   26.877   4.3905   24.677   6.5233   29.077   5.8782 -4.399393 8.781016 
1 1 1    3   16   27 o   71.159   3.5205   71.940   4.1546   70.379   5.6846 1.561081 7.040965 
1 1 1    3   16   28 o   22.414   3.8531   14.161   6.1234   30.668   4.6786 -16.50700 7.706211 
1 1 1    3   16   29 o   45.772   4.1316   29.469   6.7205   62.075   4.8078 -32.60690 8.263153 
1 1 1    3   16   30 o   28.138   4.0036   28.241   5.8282   28.035   5.4905 0.2060280 8.007120 
1 1 1    3   16   31 o   19.238   4.2168   12.898   5.8135   25.578   6.1097 -12.68009 8.433533 
1 1 1    3   16   32 o   25.728   5.0521   31.402   6.9029   20.054   7.3787 11.34816 10.10418 
1 1 1    3   16   33 o   13.066   4.1694   12.779   5.9177   13.354   5.8750 -0.5755234 8.338741 
1 1 1    3   17    0 o   24.817   2.5964   27.053   2.4047   22.581   4.6025 4.471857 5.192856 
1 1 1    3   17    1 o  178.422   4.8861  175.511   4.9490  181.334   8.4264 -5.823624 9.772276 
1 1 1    3   17    2 o  104.309   2.9375  104.025   3.1083  104.594   4.9853 -0.5690308 5.874942 
1 1 1    3   17    3 o  159.939   4.2604  157.055   4.5324  162.822   7.2153 -5.766861 8.520700 
1 1 1    3   17    4 o  167.408   4.6472  165.888   4.5215  168.927   8.1204 -3.039703 9.294351 
1 1 1    3   17    5 o  155.728   4.3425  155.882   4.5515  155.574   7.3967 0.3077545 8.684926 
1 1 1    3   17    6 o   90.323   2.6200   91.258   2.8856   89.389   4.3739 1.868279 5.240002 
1 1 1    3   17    7 o   61.231   1.7671   60.554   2.0342   61.908   2.8901 -1.354076 3.534181 
1 1 1    3   17    8 o  135.128   3.4365  122.840   4.3908  147.416   5.2876 -24.57542 6.872966 
1 1 1    3   17    9 o   79.478   2.1209   78.696   2.6064   80.260   3.3466 -1.563972 4.241841 
1 1 1    3   17   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17   11 o  225.041   9.1777  ?   ?   225.041   9.1777      ?      ? 
1 1 1    3   17   12 o  198.570   6.1702  209.058   8.9647  188.082   8.4805 20.97588 12.34033 
1 1 1    3   17   13 o   49.161   1.7854   49.248   2.1835   49.074   2.8255 0.1743240 3.570859 
1 1 1    3   17   14 o   95.576   2.6017   91.473   3.1692   99.680   4.1270 -8.207642 5.203446 
1 1 1    3   17   15 o   76.819   2.1490   76.586   2.6421   77.051   3.3900 -0.4656525 4.298035 
1 1 1    3   17   16 o   79.507   2.5670   86.660   2.4531   72.354   4.5100 14.30591 5.133979 
1 1 1    3   17   17 o   44.750   2.0049   43.560   2.3456   45.939   3.2523 -2.379448 4.009870 
1 1 1    3   17   18 o   54.900   3.5331   31.684   6.5120   78.117   2.7432 -46.43240 7.066187 
1 1 1    3   17   19 o   43.631   3.8668   18.491   6.7087   68.771   3.8472 -50.28006 7.733594 
1 1 1    3   17   20 o   37.807   3.6605   15.884   6.3847   59.729   3.5824 -43.84530 7.321090 
1 1 1    3   17   21 o   77.967   5.9019   24.003   9.8391  131.930   6.5210 -107.9271 11.80386 
1 1 1    3   17   22 o   48.380   4.1576   17.133   6.9777   79.626   4.5226 -62.49245 8.315156 
1 1 1    3   17   23 o   36.105   3.5483   14.699   5.9432   57.510   3.8782 -42.81068 7.096668 
1 1 1    3   17   24 o   14.804   3.8395   9.7377   4.6885   19.870   6.0815 -10.13200 7.678991 
1 1 1    3   17   25 o   16.320   4.2558   13.930   5.8678   18.710   6.1658 -4.779946 8.511681 
1 1 1    3   17   26 o   66.487   2.8874   72.089   3.9790   60.886   4.1853 11.20325 5.774845 
1 1 1    3   17   27 o   66.649   3.4754   69.985   4.4635   63.313   5.3282 6.671776 6.950734 
1 1 1    3   17   28 o   35.895   3.6961   16.169   6.5256   55.621   3.4728 -39.45201 7.392171 
1 1 1    3   17   29 o   37.970   3.8938   20.201   7.0122   55.739   3.3873 -35.53835 7.787503 
1 1 1    3   17   30 o   18.431   4.3537   22.657   6.5787   14.205   5.7044 8.451490 8.707499 
1 1 1    3   17   31 o   20.128   3.8279   11.855   5.5509   28.402   5.2725 -16.54667 7.655821 
1 1 1    3   17   32 f   21.034   4.7447   18.469   6.8681   23.598   6.5482 -5.128876 9.489474 
1 1 1    3   17   33 o   16.825   4.6278   21.013   7.3948   12.637   5.5663 8.376612 9.255644 
1 1 1    3   18    0 f  143.229   3.9641  143.741   4.1028  142.718   6.7841 1.022736 7.928287 
1 1 1    3   18    1 o  173.250   4.2096  175.623   5.1580  170.877   6.6541 4.746033 8.419165 
1 1 1    3   18    2 o  172.418   4.7818  169.678   5.0118  175.158   8.1451 -5.479294 9.563555 
1 1 1    3   18    3 o   90.986   2.4062   86.907   2.8823   95.065   3.8538 -8.158218 4.812394 
1 1 1    3   18    4 o   73.392   1.9097   73.482   2.3851   73.301   2.9831 0.1809082 3.819398 
1 1 1    3   18    5 o  111.102   3.1126  108.213   3.4942  113.991   5.1520 -5.777557 6.225197 
1 1 1    3   18    6 o   16.984   3.2646   16.462   3.6931   17.507   5.3844 -1.044876 6.529264 
1 1 1    3   18    7 o   45.007   1.6105   43.997   2.0501   46.016   2.4844 -2.018917 3.221028 
1 1 1    3   18    8 o   72.201   2.5597   72.201   2.5597  ?   ?       ?      ? 
1 1 1    3   18    9 o   54.405   1.9013   59.443   2.0231   49.368   3.2199 10.07522 3.802667 
1 1 1    3   18   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   18   12 o   87.083   2.4304   86.879   2.6540   87.287   4.0723 -0.4074020 4.860780 
1 1 1    3   18   13 f   48.831   2.2943   48.620   3.0878   49.041   3.3942 -0.4213371 4.588539 
1 1 1    3   18   14 o  150.654   4.4989  161.128   4.3284  140.181   7.8884 20.94737 8.997836 
1 1 1    3   18   15 o  110.341   3.2596  113.117   3.3152  107.565   5.6133 5.551781 6.519209 
1 1 1    3   18   16 o   14.315   3.5042   12.414   4.5159   16.217   5.3596 -3.803149 7.008469 
1 1 1    3   18   17 o  108.268   2.7148  106.060   4.0788  110.475   3.5839 -4.415009 5.429694 
1 1 1    3   18   18 o   76.775   2.9501   74.853   4.3924   78.696   3.9396 -3.842957 5.900244 
1 1 1    3   18   19 f  100.118   3.2737  100.970   3.1623   99.266   5.7330 1.703606 6.547328 
1 1 1    3   18   20 o   83.411   2.9767   93.376   3.6319   73.445   4.7173 19.93070 5.953449 
1 1 1    3   18   21 o   71.888   3.7760   71.888   3.7760  ?   ?       ?      ? 
1 1 1    3   18   22 o   55.178   2.6463   53.832   3.7762   56.524   3.7085 -2.691811 5.292673 
1 1 1    3   18   23 o   30.490   3.4052   33.224   4.4696   27.756   5.1386 5.467615 6.810470 
1 1 1    3   18   24 o   33.718   3.2514   13.437   5.9073   53.999   2.7185 -40.56146 6.502824 
1 1 1    3   18   25 o   18.004   4.0090   13.114   5.7212   22.894   5.6173 -9.780073 8.017907 
1 1 1    3   18   26 o   66.353   3.0788   60.833   4.4824   71.873   4.2220 -11.03998 6.157691 
1 1 1    3   18   27 o   31.877   3.5240   32.004   5.3314   31.749   4.6096 0.2550220 7.047900 
1 1 1    3   18   28 o   34.615   3.4856   13.173   5.9234   56.058   3.6759 -42.88544 6.971252 
1 1 1    3   18   29 o   17.728   4.0226   12.422   5.6080   23.035   5.7686 -10.61256 8.045238 
1 1 1    3   18   30 o   15.969   4.4215   18.164   6.7930   13.775   5.6616 4.389128 8.843038 
1 1 1    3   18   31 o   12.917   4.0779   12.655   5.7702   13.178   5.7639 -0.5229969 8.155859 
1 1 1    3   18   32 o   16.028   4.5555   16.750   6.8696   15.305   5.9848 1.444502 9.110919 
1 1 1    3   18   33 o   17.790   5.5026   21.751   8.8649   13.828   6.5212 7.922884 11.00515 
1 1 1    3   19    0 o   71.687   2.1526   72.992   2.2153   70.382   3.6915 2.610703 4.305215 
1 1 1    3   19    1 o  100.903   2.8092   97.324   3.1463  104.482   4.6547 -7.157951 5.618306 
1 1 1    3   19    2 o   51.400   1.8384   52.774   2.0285   50.025   3.0667 2.749298 3.676867 
1 1 1    3   19    3 o   28.256   2.3590   27.526   2.6320   28.987   3.9155 -1.460966 4.717926 
1 1 1    3   19    4 o   82.025   2.3617   82.166   2.6690   81.884   3.8970 0.2818375 4.723347 
1 1 1    3   19    5 o   43.377   1.7067   42.314   2.1248   44.440   2.6714 -2.126518 3.413344 
1 1 1    3   19    6 o   54.301   1.9680   55.822   2.1820   52.781   3.2758 3.040791 3.935975 
1 1 1    3   19    7 o   72.609   2.1363   69.499   2.5839   75.719   3.4028 -6.220566 4.272653 
1 1 1    3   19    8 o  112.568   3.4505  112.568   3.4505  ?   ?       ?      ? 
1 1 1    3   19    9 o   96.024   2.9107   96.024   2.9107  ?   ?       ?      ? 
1 1 1    3   19   10 o   98.678   3.1271   94.682   3.2306  102.673   5.3553 -7.990852 6.254278 
1 1 1    3   19   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   19   12 o   31.711   2.1832   33.773   2.4826   29.648   3.5920 4.124905 4.366425 
1 1 1    3   19   13 o  106.100   2.5404  106.117   3.1466  106.084   3.9892 0.3290558E-01 5.080831 
1 1 1    3   19   14 o   68.079   2.4574   67.769   3.3454   68.390   3.6004 -0.6211166 4.914726 
1 1 1    3   19   15 o  101.216   2.9631   98.998   3.1261  103.435   5.0347 -4.437126 5.926262 
1 1 1    3   19   16 o   53.312   2.2495   58.334   2.2103   48.289   3.9187 10.04436 4.499062 
1 1 1    3   19   17 o   27.145   2.7732   23.935   3.6019   30.355   4.2177 -6.420040 5.546383 
1 1 1    3   19   18 o   39.003   2.2462   41.741   2.4527   36.265   3.7636 5.475792 4.492311 
1 1 1    3   19   19 o  116.560   3.4720  115.843   3.6177  117.278   5.9272 -1.435677 6.944058 
1 1 1    3   19   20 o   47.415   2.3618   47.488   2.6884   47.342   3.8839 0.1456337 4.723578 
1 1 1    3   19   21 o   54.981   2.2996   57.089   2.4167   52.872   3.9131 4.216797 4.599175 
1 1 1    3   19   22 o   91.014   3.5164   94.822   3.0058   87.206   6.3580 7.616737 7.032752 
1 1 1    3   19   23 o   41.206   3.0245   39.726   4.2901   42.687   4.2643 -2.960667 6.048903 
1 1 1    3   19   24 o   28.096   3.7574   25.455   6.0121   30.736   4.5085 -5.280489 7.514812 
1 1 1    3   19   25 o   47.196   3.7031   14.980   6.6185   79.413   3.3237 -64.43231 7.406176 
1 1 1    3   19   26 o   46.520   4.0952   17.377   7.0482   75.663   4.1722 -58.28630 8.190483 
1 1 1    3   19   27 o   52.562   2.8856   51.840   4.3356   53.284   3.8090 -1.443886 5.771132 
1 1 1    3   19   28 o   39.629   3.1840   38.347   4.9796   40.911   3.9692 -2.563728 6.368012 
1 1 1    3   19   29 o   16.321   4.3175   13.266   5.9047   19.377   6.3006 -6.111082 8.635029 
1 1 1    3   19   30 o   29.123   3.9731   20.520   6.6289   37.727   4.3819 -17.20671 7.946297 
1 1 1    3   19   31 o   39.778   3.4738   41.482   5.0080   38.074   4.8156 3.407997 6.947639 
1 1 1    3   19   32 o   15.284   4.4309   14.157   6.1663   16.410   6.3647 -2.252651 8.861888 
1 1 1    3   20    0 o   32.085   2.1892   29.035   2.6480   35.134   3.4869 -6.099203 4.378383 
1 1 1    3   20    1 o  151.225   3.8558  144.876   4.5377  157.573   6.2353 -12.69643 7.711647 
1 1 1    3   20    2 o   99.222   2.5630   95.927   2.9996  102.516   4.1568 -6.589333 5.126061 
1 1 1    3   20    3 f   64.925   1.9727   64.247   2.3269   65.602   3.1861 -1.355583 3.945383 
1 1 1    3   20    4 o  151.709   4.0940  150.384   4.5642  153.034   6.7978 -2.650070 8.187916 
1 1 1    3   20    5 o   96.752   2.4382   98.468   2.9958   95.036   3.8477 3.431931 4.876481 
1 1 1    3   20    6 f   70.261   2.0751   71.039   2.4970   69.482   3.3150 1.557770 4.150211 
1 1 1    3   20    7 o  116.562   3.1411  119.653   3.7728  113.472   5.0231 6.181702 6.282106 
1 1 1    3   20    8 o  236.083   6.9805  236.083   6.9805  ?   ?       ?      ? 
1 1 1    3   20    9 o   90.767   3.1343   90.767   3.1343  ?   ?       ?      ? 
1 1 1    3   20   10 o   60.357   2.2403   60.357   2.2403  ?   ?       ?      ? 
1 1 1    3   20   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   20   12 o   84.804   3.3043  ?   ?    84.804   3.3043      ?      ? 
1 1 1    3   20   13 o  102.545   2.8224  101.403   3.1510  103.687   4.6836 -2.283882 5.644891 
1 1 1    3   20   14 o   66.789   2.5729   66.623   2.5391   66.954   4.4758 -0.3301849 5.145873 
1 1 1    3   20   15 o   95.393   3.1664   97.462   4.0726   93.325   4.8496 4.137527 6.332814 
1 1 1    3   20   16 o   70.410   2.9626   70.574   3.4957   70.247   4.7840 0.3268127 5.925129 
1 1 1    3   20   17 o  112.361   3.6198  112.194   4.6253  112.527   5.5693 -0.3336411 7.239512 
1 1 1    3   20   18 o  138.749   4.3146  133.526   5.0516  143.971   6.9961 -10.44513 8.629227 
1 1 1    3   20   19 o   65.094   2.2130   65.902   2.4608   64.286   3.6789 1.615547 4.426028 
1 1 1    3   20   20 o   28.196   2.7132   23.337   3.7052   33.054   3.9644 -9.716942 5.426319 
1 1 1    3   20   21 o   15.417   3.8656   14.176   4.9286   16.658   5.9565 -2.481278 7.731113 
1 1 1    3   20   22 o   27.821   3.2858   27.755   3.7284   27.887   5.4115 -0.1317863 6.571507 
1 1 1    3   20   23 o   16.328   3.9183   16.400   5.3056   16.256   5.7674 0.1436234 7.836602 
1 1 1    3   20   24 o   48.584   2.5528   48.851   2.8136   48.317   4.2604 0.5337868 5.105581 
1 1 1    3   20   25 o   40.549   3.1845   41.591   4.2314   39.507   4.7603 2.083710 6.369039 
1 1 1    3   20   26 o   10.939   3.5947   11.302   5.2107   10.577   4.9534 0.7252474 7.189373 
1 1 1    3   20   27 o   26.139   5.6147  ?   ?    26.139   5.6147      ?      ? 
1 1 1    3   20   28 o   40.219   4.1208   28.415   7.3028   52.023   3.8200 -23.60776 8.241515 
1 1 1    3   20   29 o   17.434   4.6115   19.503   7.1141   15.364   5.8696 4.139038 9.222924 
1 1 1    3   20   30 o   23.043   4.5067   17.339   7.1833   28.746   5.4445 -11.40694 9.013419 
1 1 1    3   20   31 o   17.569   4.4749   13.846   6.0634   21.293   6.5830 -7.446703 8.949890 
1 1 1    3   20   32 o   13.620   4.2103   13.739   6.2091   13.500   5.6879 0.2387753 8.420535 
1 1 1    3   21    0 o   87.845   2.4332   90.720   2.7705   84.971   4.0008 5.748734 4.866460 
1 1 1    3   21    1 o  101.493   2.4452  101.479   2.9778  101.507   3.8792 -0.2848816E-01 4.890347 
1 1 1    3   21    2 o   95.678   2.5403   95.153   2.8322   96.202   4.2179 -1.049095 5.080565 
1 1 1    3   21    3 o   75.741   2.2495   75.379   2.5624   76.103   3.6979 -0.7244186 4.498941 
1 1 1    3   21    4 o   18.179   3.5272   16.940   4.3094   19.418   5.5852 -2.477991 7.054470 
1 1 1    3   21    5 o   53.469   1.9784   51.866   2.2799   55.072   3.2340 -3.205952 3.956872 
1 1 1    3   21    6 o   93.333   2.6016   94.845   2.7945   91.821   4.3890 3.024895 5.203106 
1 1 1    3   21    7 o   12.110   3.5038   10.048   4.1910   14.171   5.6162 -4.123092 7.007572 
1 1 1    3   21    8 o   62.698   2.0278   62.530   2.3393   62.867   3.3130 -0.3371620 4.055659 
1 1 1    3   21    9 o   47.716   2.3441   47.716   2.3441  ?   ?       ?      ? 
1 1 1    3   21   10 o   46.973   2.2968   46.973   2.2968  ?   ?       ?      ? 
1 1 1    3   21   11 o   92.038   3.9830   92.038   3.9830  ?   ?       ?      ? 
1 1 1    3   21   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   21   13 o   28.400   2.4732   25.024   3.3534   31.775   3.6361 -6.750553 4.946345 
1 1 1    3   21   14 o   92.606   2.8809   91.112   3.1424   94.101   4.8295 -2.989510 5.761897 
1 1 1    3   21   15 o   86.076   2.1574   84.690   2.6966   87.462   3.3683 -2.772217 4.314754 
1 1 1    3   21   16 o   34.086   2.4173   32.485   2.8779   35.687   3.8847 -3.202061 4.834621 
1 1 1    3   21   17 o   56.237   1.8446   51.173   2.4627   61.301   2.7469 -10.12741 3.689288 
1 1 1    3   21   18 o   78.276   2.6382   72.389   3.0305   84.162   4.3194 -11.77280 5.276427 
1 1 1    3   21   19 o   79.297   2.5833   75.298   2.8232   83.295   4.3272 -7.997665 5.166696 
1 1 1    3   21   20 o  116.974   3.3413  120.699   3.7174  113.248   5.5533 7.451653 6.682699 
1 1 1    3   21   21 o   25.430   3.6263   25.937   4.6829   24.923   5.5380 1.014755 7.252525 
1 1 1    3   21   22 o   83.362   2.7129   83.691   3.4480   83.032   4.1893 0.6595612 5.425706 
1 1 1    3   21   23 o   14.072   3.8523   16.493   5.7119   11.651   5.1706 4.841232 7.704662 
1 1 1    3   21   24 o   17.681   4.4694   15.396   6.4540   19.966   6.1844 -4.569916 8.938719 
1 1 1    3   21   25 o   28.953   3.4152   25.903   4.9745   32.003   4.6807 -6.099787 6.830429 
1 1 1    3   21   26 o   33.721   3.0763   29.835   4.6818   37.606   3.9918 -7.771639 6.152543 
1 1 1    3   21   27 o   13.206   3.7492   15.002   5.3849   11.410   5.2182 3.591568 7.498439 
1 1 1    3   21   28 o   63.926   4.1393  ?   ?    63.926   4.1393      ?      ? 
1 1 1    3   21   29 o   23.085   4.0950   15.947   6.6083   30.223   4.8379 -14.27590 8.189984 
1 1 1    3   21   30 o   15.687   4.2770   13.600   6.0306   17.774   6.0665 -4.174758 8.553987 
1 1 1    3   21   31 o   12.184   3.9594   13.819   6.1967   10.549   4.9303 3.269307 7.918806 
1 1 1    3   22    0 o   47.868   1.9685   49.194   2.2497   46.541   3.2310 2.653225 3.937071 
1 1 1    3   22    1 o   27.028   2.5259   24.008   3.1497   30.048   3.9497 -6.040152 5.051811 
1 1 1    3   22    2 o   41.799   1.8977   40.952   2.2739   42.645   3.0388 -1.692997 3.795352 
1 1 1    3   22    3 o   75.408   2.0227   77.830   2.3959   72.986   3.2595 4.844383 4.045359 
1 1 1    3   22    4 o   9.4822   3.0613   9.8427   4.2796   9.1217   4.3784 0.7210321 6.122561 
1 1 1    3   22    5 o   33.949   2.4093   37.237   2.5571   30.662   4.0841 6.575769 4.818529 
1 1 1    3   22    6 o   97.292   2.7065   95.321   3.3695   99.263   4.2364 -3.941597 5.413005 
1 1 1    3   22    7 o   48.046   1.9633   48.211   2.3200   47.880   3.1679 0.3306122 3.926567 
1 1 1    3   22    8 o   70.478   2.0580   71.261   2.3069   69.695   3.4087 1.565544 4.115917 
1 1 1    3   22    9 o   62.579   2.6142   62.579   2.6142  ?   ?       ?      ? 
1 1 1    3   22   10 o   83.498   3.5064   83.498   3.5064  ?   ?       ?      ? 
1 1 1    3   22   11 o   13.027   4.6748   13.027   4.6748  ?   ?       ?      ? 
1 1 1    3   22   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   22   13 o   58.303   2.4735   52.596   2.7274   64.010   4.1271 -11.41423 4.946908 
1 1 1    3   22   14 o   41.828   2.1373   37.602   2.7933   46.055   3.2356 -8.452164 4.274544 
1 1 1    3   22   15 o   29.045   2.2872   30.117   2.8875   27.973   3.5479 2.144211 4.574382 
1 1 1    3   22   16 o   51.527   2.2122   49.979   2.7221   53.075   3.4878 -3.096130 4.424317 
1 1 1    3   22   17 o   42.488   2.2215   45.979   2.2966   38.998   3.8035 6.981228 4.443051 
1 1 1    3   22   18 o   40.313   2.1035   38.597   2.6227   42.028   3.2894 -3.430439 4.206919 
1 1 1    3   22   19 o   62.125   2.7991   61.903   2.6374   62.347   4.9380 -0.4430885 5.598166 
1 1 1    3   22   20 o   33.207   2.8914   34.482   3.4770   31.933   4.6207 2.549265 5.782822 
1 1 1    3   22   21 o   27.471   3.2554   30.626   3.8384   24.315   5.2590 6.311234 6.510803 
1 1 1    3   22   22 o   36.289   2.8508   39.385   3.3896   33.194   4.5847 6.191471 5.701685 
1 1 1    3   22   23 o   17.023   4.1822   16.564   5.7895   17.481   6.0370 -0.9167061 8.364427 
1 1 1    3   22   24 f   14.612   4.0704   15.308   5.8785   13.916   5.6318 1.392048 8.140885 
1 1 1    3   22   25 o   19.303   4.3667   18.138   5.9248   20.468   6.4164 -2.329752 8.733489 
1 1 1    3   22   26 o   28.476   3.4428   28.387   4.5846   28.566   5.1375 -0.1789932 6.885659 
1 1 1    3   22   27 f   19.452   3.9834   19.584   5.0149   19.321   6.1904 0.2633801 7.966850 
1 1 1    3   22   28 o   15.873   4.2832   15.673   5.9913   16.073   6.1228 -0.4000492 8.566442 
1 1 1    3   22   29 o   32.618   3.3741   31.901   5.0345   33.335   4.4936 -1.434010 6.748204 
1 1 1    3   22   30 o   14.805   4.0650   14.290   5.4220   15.320   6.0578 -1.029860 8.129909 
1 1 1    3   23    0 o   17.420   3.5610   15.569   4.6284   19.270   5.4131 -3.701565 7.122031 
1 1 1    3   23    1 o   43.745   2.0027   42.900   2.3336   44.591   3.2553 -1.691143 4.005327 
1 1 1    3   23    2 o   58.638   1.9333   54.866   2.4884   62.410   2.9595 -7.544899 3.866632 
1 1 1    3   23    3 o   60.689   2.0136   60.153   2.3113   61.224   3.2980 -1.070957 4.027260 
1 1 1    3   23    4 o   68.704   1.9046   67.889   2.3306   69.520   3.0132 -1.630768 3.809291 
1 1 1    3   23    5 o   20.544   3.3784   22.780   3.5644   18.309   5.7401 4.471254 6.756756 
1 1 1    3   23    6 o   67.826   2.0012   66.204   2.3991   69.449   3.2036 -3.245529 4.002378 
1 1 1    3   23    7 o   74.129   2.1349   73.881   2.4173   74.377   3.5196 -0.4959259 4.269752 
1 1 1    3   23    8 o   30.554   2.4877   30.951   2.7910   30.157   4.1188 0.7931499 4.975409 
1 1 1    3   23    9 o   19.472   4.3030   19.472   4.3030  ?   ?       ?      ? 
1 1 1    3   23   10 o   46.547   2.3804   46.547   2.3804  ?   ?       ?      ? 
1 1 1    3   23   11 o   82.334   2.7445   82.334   2.7445  ?   ?       ?      ? 
1 1 1    3   23   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   23   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   23   14 o   12.757   3.4786   11.426   4.5436   14.089   5.2687 -2.663203 6.957242 
1 1 1    3   23   15 o   17.905   3.2364   21.486   3.9740   14.325   5.1093 7.161819 6.472842 
1 1 1    3   23   16 o   36.288   2.2373   34.125   2.8213   38.451   3.4730 -4.325817 4.474527 
1 1 1    3   23   17 o   13.195   3.7521   12.931   5.3085   13.458   5.3041 -0.5263195 7.504292 
1 1 1    3   23   18 o   16.339   3.9349   16.314   5.6283   16.364   5.5005 -0.4956245E-01 7.869793 
1 1 1    3   23   19 o   15.806   3.6989   17.089   4.7533   14.524   5.6685 2.565106 7.397723 
1 1 1    3   23   20 o   40.375   2.5447   41.563   3.2379   39.187   3.9265 2.375713 5.089343 
1 1 1    3   23   21 o   34.186   2.9556   37.851   3.6649   30.522   4.6380 7.329544 5.911161 
1 1 1    3   23   22 o   30.449   3.9909   23.845   5.2560   37.053   6.0068 -13.20824 7.981723 
1 1 1    3   23   23 o   26.767   4.6439   26.413   4.9464   27.122   7.8609 -0.7087269 9.287706 
1 1 1    3   23   24 o   19.015   4.3063   17.992   5.9992   20.038   6.1795 -2.045881 8.612552 
1 1 1    3   23   25 o   14.125   4.0195   14.706   5.7527   13.543   5.6155 1.162517 8.039072 
1 1 1    3   23   26 o   11.490   3.6425   11.023   5.0292   11.958   5.2704 -0.9348841 7.284923 
1 1 1    3   23   27 o   19.352   4.0336   18.711   5.1970   19.993   6.1703 -1.281492 8.067301 
1 1 1    3   23   28 o   18.832   4.4810   19.242   6.3220   18.422   6.3522 0.8201199 8.962037 
1 1 1    3   23   29 o   17.939   4.4130   16.099   6.1089   19.780   6.3703 -3.680779 8.826046 
1 1 1    3   24    0 o   51.196   2.8020   50.442   2.8960   51.951   4.7977 -1.509083 5.604041 
1 1 1    3   24    1 o   53.409   1.9222   51.645   2.2894   55.173   3.0885 -3.528095 3.844496 
1 1 1    3   24    2 o   20.350   3.1117   23.566   3.3235   17.134   5.2618 6.432064 6.223495 
1 1 1    3   24    3 o   11.960   3.3957   12.077   4.5050   11.843   5.0822 0.2335234 6.791453 
1 1 1    3   24    4 o   13.311   3.2528   16.189   4.5990   10.434   4.6013 5.755610 6.505609 
1 1 1    3   24    5 o   38.751   1.9889   36.433   2.5321   41.070   3.0678 -4.637577 3.977781 
1 1 1    3   24    6 o   36.853   2.1411   37.692   2.4842   36.013   3.4878 1.678314 4.282099 
1 1 1    3   24    7 o   41.609   2.1105   41.350   2.5831   41.868   3.3383 -0.5189056 4.220992 
1 1 1    3   24    8 o   19.941   3.3112   21.781   3.9242   18.100   5.3344 3.681017 6.622303 
1 1 1    3   24    9 o   36.586   2.5331   36.586   2.5331  ?   ?       ?      ? 
1 1 1    3   24   10 o   24.187   3.4086   24.187   3.4086  ?   ?       ?      ? 
1 1 1    3   24   11 o   84.956   4.1400   84.956   4.1400  ?   ?       ?      ? 
1 1 1    3   24   12 o   64.791   3.6924   64.791   3.6924  ?   ?       ?      ? 
1 1 1    3   24   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   24   14 o   37.915   2.8989   37.915   2.8989  ?   ?       ?      ? 
1 1 1    3   24   15 o   87.896   3.0908   95.531   3.1541   80.260   5.3163 15.27061 6.181522 
1 1 1    3   24   16 o   75.013   2.0950   73.841   2.5232   76.185   3.3450 -2.344238 4.189902 
1 1 1    3   24   17 o   49.808   2.9382   40.259   3.7454   59.356   4.5281 -19.09662 5.876410 
1 1 1    3   24   18 o   45.485   2.4622   42.188   3.4971   48.782   3.4670 -6.593945 4.924433 
1 1 1    3   24   19 o   14.651   3.7401   14.928   4.9844   14.375   5.5776 0.5536270 7.480198 
1 1 1    3   24   20 o   56.067   2.4161   55.770   3.0864   56.363   3.7182 -0.5932617 4.832284 
1 1 1    3   24   21 o   29.381   3.1267   29.757   4.2723   29.004   4.5664 0.7520237 6.253388 
1 1 1    3   24   22 o   19.303   4.8084   18.347   5.8388   20.258   7.6413 -1.910315 9.616737 
1 1 1    3   24   23 o   31.464   4.2477   33.886   4.0407   29.042   7.4728 4.844200 8.495320 
1 1 1    3   24   24 o   57.416   3.1309   56.355   3.3645   58.478   5.2812 -2.122692 6.261839 
1 1 1    3   24   25 o   25.696   3.7558   17.886   6.0769   33.505   4.4152 -15.61918 7.511526 
1 1 1    3   24   26 o   37.300   3.2454   33.271   4.6641   41.329   4.5140 -8.057888 6.490741 
1 1 1    3   24   27 o   35.985   2.9422   35.769   3.4377   36.201   4.7758 -0.4314270 5.884384 
1 1 1    3   24   28 o   10.876   3.5528   10.747   5.0130   11.006   5.0357 -0.2586908 7.105521 
1 1 1    3   25    0 o   14.056   4.1215   12.920   5.0888   15.192   6.4845 -2.272727 8.242915 
1 1 1    3   25    1 o   91.932   3.7726   93.696   3.5259   90.167   6.6707 3.528999 7.545210 
1 1 1    3   25    2 o   53.717   2.8828   54.805   2.8745   52.628   4.9980 2.176590 5.765661 
1 1 1    3   25    3 o   13.825   4.0559   13.013   5.0285   14.638   6.3651 -1.624948 8.111752 
1 1 1    3   25    4 o   44.706   2.6822   43.906   2.5537   45.506   4.7174 -1.599968 5.364316 
1 1 1    3   25    5 o   42.089   2.1270   43.513   2.4798   40.665   3.4566 2.848064 4.254069 
1 1 1    3   25    6 o   23.250   4.0447   25.660   3.5793   20.840   7.2544 4.819609 8.089354 
1 1 1    3   25    7 o   23.149   4.3847   23.291   4.7920   23.007   7.3444 0.2833939 8.769498 
1 1 1    3   25    8 o   33.022   2.5014   36.592   3.1336   29.451   3.8998 7.140478 5.002749 
1 1 1    3   25    9 o   17.995   5.4170   17.995   5.4170  ?   ?       ?      ? 
1 1 1    3   25   10 o   66.649   2.8238   66.649   2.8238  ?   ?       ?      ? 
1 1 1    3   25   11 o   94.820   3.4768   94.820   3.4768  ?   ?       ?      ? 
1 1 1    3   25   12 o   93.785   3.4355   93.785   3.4355  ?   ?       ?      ? 
1 1 1    3   25   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   25   14 o   37.106   3.7188   37.106   3.7188  ?   ?       ?      ? 
1 1 1    3   25   15 o   15.767   5.5539   15.767   5.5539  ?   ?       ?      ? 
1 1 1    3   25   16 o   36.764   3.1771   36.764   3.1771  ?   ?       ?      ? 
1 1 1    3   25   17 o   51.752   2.3514   56.298   2.9530   47.205   3.6602 9.093384 4.702890 
1 1 1    3   25   18 o   39.687   2.3784   31.779   3.5352   47.596   3.1825 -15.81760 4.756711 
1 1 1    3   25   19 f   62.733   2.1590   60.088   2.6545   65.377   3.4056 -5.288841 4.317955 
1 1 1    3   25   20 o   32.370   2.9787   32.806   4.0027   31.933   4.4124 0.8732204 5.957427 
1 1 1    3   25   21 o   21.873   4.6162   23.888   5.5626   19.859   7.3686 4.028069 9.232489 
1 1 1    3   25   22 o   13.454   3.9445   14.097   5.5947   12.810   5.5621 1.286706 7.889070 
1 1 1    3   25   23 o   49.519   2.6404   52.951   3.3913   46.086   4.0479 6.865765 5.280716 
1 1 1    3   25   24 o   36.936   3.0227   38.880   3.6686   34.992   4.8051 3.887932 6.045436 
1 1 1    3   25   25 o   28.131   3.8123   21.284   6.1126   34.978   4.5574 -13.69339 7.624530 
1 1 1    3   25   26 o   39.605   3.2424   40.460   4.0255   38.750   5.0841 1.709251 6.484862 
1 1 1    3   25   27 o   27.284   3.6287   27.205   4.1267   27.362   5.9700 -0.1570187 7.257478 
1 1 1    3   26    0 o   30.019   2.7206   30.682   3.6368   29.357   4.0471 1.325706 5.441111 
1 1 1    3   26    1 o   29.979   3.7828   32.879   3.4348   27.079   6.7410 5.800720 7.565632 
1 1 1    3   26    2 o   15.047   4.1019   16.415   5.4161   13.679   6.1617 2.735943 8.203712 
1 1 1    3   26    3 o   16.145   3.4968   19.341   4.6559   12.948   5.2185 6.393156 6.993588 
1 1 1    3   26    4 o   12.036   3.8326   9.4324   4.2250   14.640   6.3956 -5.207375 7.665131 
1 1 1    3   26    5 o   19.250   3.9929   22.733   4.3183   15.768   6.7176 6.964316 7.985804 
1 1 1    3   26    6 o   36.622   3.5066   38.043   3.0839   35.202   6.2988 2.840652 7.013240 
1 1 1    3   26    7 o   65.358   3.1281   64.550   3.0971   66.165   5.4357 -1.615807 6.256166 
1 1 1    3   26    8 o   23.701   3.2732   28.183   3.3874   19.220   5.6018 8.962864 6.546356 
1 1 1    3   26    9 o   25.272   3.8085   25.272   3.8085  ?   ?       ?      ? 
1 1 1    3   26   10 o   15.782   5.3647   15.782   5.3647  ?   ?       ?      ? 
1 1 1    3   26   11 o   44.877   2.4633   44.877   2.4633  ?   ?       ?      ? 
1 1 1    3   26   12 o   40.357   3.2589   40.357   3.2589  ?   ?       ?      ? 
1 1 1    3   26   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   26   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   26   15 o   27.150   3.5187   27.150   3.5187  ?   ?       ?      ? 
1 1 1    3   26   16 o   16.376   5.4785   16.376   5.4785  ?   ?       ?      ? 
1 1 1    3   26   17 o   53.027   3.0172   53.027   3.0172  ?   ?       ?      ? 
1 1 1    3   26   18 o   34.224   2.4525   31.651   3.3402   36.797   3.5919 -5.146080 4.904997 
1 1 1    3   26   19 o   23.362   3.5959   16.822   5.7474   29.902   4.3230 -13.07989 7.191767 
1 1 1    3   26   20 o   44.906   3.0254   43.840   3.1755   45.972   5.1506 -2.132092 6.050786 
1 1 1    3   26   21 o   34.160   2.7794   36.342   3.6690   31.979   4.1760 4.363678 5.558807 
1 1 1    3   26   22 o   14.717   4.0329   12.265   5.4735   17.169   5.9244 -4.903828 8.065815 
1 1 1    3   26   23 o   28.804   3.5977   27.337   5.1562   30.271   5.0187 -2.934208 7.195347 
1 1 1    3   26   24 o   27.513   3.7835   30.151   4.3671   24.875   6.1796 5.275766 7.566956 
1 1 1    3   26   25 o   11.788   3.7336   11.482   5.2220   12.094   5.3377 -0.6121368 7.467268 
1 1 1    3   26   26 o   20.848   4.1188   25.597   5.5406   16.099   6.0960 9.497814 8.237638 
1 1 1    3   27    0 o   43.589   3.3235   44.145   4.0889   43.033   5.2407 1.112003 6.647099 
1 1 1    3   27    1 o   14.815   4.2856   13.479   5.2762   16.152   6.7547 -2.673661 8.571161 
1 1 1    3   27    2 o   29.881   2.9283   31.858   3.8124   27.904   4.4458 3.954626 5.856560 
1 1 1    3   27    3 o   24.229   4.1009   25.269   3.8805   23.188   7.2257 2.080770 8.201809 
1 1 1    3   27    4 o   15.932   3.6766   17.630   5.0927   14.234   5.3043 3.396124 7.353281 
1 1 1    3   27    5 o   28.993   4.3315   33.679   4.5998   24.307   7.3411 9.372162 8.663084 
1 1 1    3   27    6 o   30.596   2.8450   31.798   3.7453   29.395   4.2836 2.403009 5.690048 
1 1 1    3   27    7 o   43.408   3.0820   44.701   3.1800   42.115   5.2805 2.585888 6.164058 
1 1 1    3   27    8 o   30.101   2.8734   29.333   3.9743   30.870   4.1510 -1.537151 5.746790 
1 1 1    3   27    9 o   35.271   3.4436   35.271   3.4436  ?   ?       ?      ? 
1 1 1    3   27   10 o   41.769   3.0546   41.769   3.0546  ?   ?       ?      ? 
1 1 1    3   27   11 o   29.817   3.9721   29.817   3.9721  ?   ?       ?      ? 
1 1 1    3   27   12 o   28.849   3.5190   28.849   3.5190  ?   ?       ?      ? 
1 1 1    3   27   13 o   15.798   5.5829   15.798   5.5829  ?   ?       ?      ? 
1 1 1    3   27   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   27   15 o   46.087   3.0279   46.087   3.0279  ?   ?       ?      ? 
1 1 1    3   27   16 o   10.682   4.8137   10.682   4.8137  ?   ?       ?      ? 
1 1 1    3   27   17 o   9.9374   4.4636   9.9374   4.4636  ?   ?       ?      ? 
1 1 1    3   27   18 o   13.596   5.3196   13.596   5.3196  ?   ?       ?      ? 
1 1 1    3   27   19 o   13.074   3.8454   13.233   5.4171   12.916   5.4593 0.3162947 7.690862 
1 1 1    3   27   20 o   27.579   3.4428   23.729   5.3843   31.429   4.2920 -7.700554 6.885646 
1 1 1    3   27   21 o   20.050   3.9052   22.033   4.8192   18.066   6.1463 3.967617 7.810389 
1 1 1    3   27   22 o   13.524   3.7537   12.174   4.8942   14.874   5.6928 -2.700163 7.507439 
1 1 1    3   27   23 o   21.673   3.9720   21.452   5.1162   21.894   6.0771 -0.4411869 7.943967 
1 1 1    3   27   24 o   30.773   4.0060   34.758   3.3874   26.788   7.2608 7.970295 8.012072 
1 1 1    3   28    0 o   31.570   2.9890   32.194   3.8516   30.946   4.5718 1.248045 5.977987 
1 1 1    3   28    1 o   36.502   3.7875   39.305   3.4770   33.700   6.7299 5.605095 7.575008 
1 1 1    3   28    2 o   16.388   4.5106   14.059   5.5170   18.717   7.1377 -4.657865 9.021290 
1 1 1    3   28    3 o   18.143   3.7214   21.190   4.7687   15.096   5.7144 6.094698 7.442756 
1 1 1    3   28    4 o   34.617   3.7543   36.112   3.1056   33.121   6.8362 2.990742 7.508566 
1 1 1    3   28    5 o   15.764   4.4492   13.743   5.3178   17.786   7.1345 -4.042623 8.898351 
1 1 1    3   28    6 o   14.770   4.3118   14.497   5.4919   15.042   6.6487 -0.5450974 8.623606 
1 1 1    3   28    7 o   16.090   4.2964   16.045   5.1296   16.136   6.8937 -0.9127045E-01 8.592828 
1 1 1    3   28    8 o   27.862   3.3365   30.905   3.8850   24.819   5.4254 6.085247 6.672977 
1 1 1    3   28    9 o   20.253   4.7669   20.253   4.7669  ?   ?       ?      ? 
1 1 1    3   28   10 o   26.545   4.8082   26.545   4.8082  ?   ?       ?      ? 
1 1 1    3   28   11 o   18.684   5.6641   18.684   5.6641  ?   ?       ?      ? 
1 1 1    3   28   12 o   24.176   5.0795   24.176   5.0795  ?   ?       ?      ? 
1 1 1    3   28   13 o   15.395   5.1472   15.395   5.1472  ?   ?       ?      ? 
1 1 1    3   28   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   28   15 o   25.628   3.7249   25.628   3.7249  ?   ?       ?      ? 
1 1 1    3   28   16 o   22.244   6.5188   22.244   6.5188  ?   ?       ?      ? 
1 1 1    3   28   17 o   19.620   5.7280   19.620   5.7280  ?   ?       ?      ? 
1 1 1    3   28   18 f   13.254   5.3941   13.254   5.3941  ?   ?       ?      ? 
1 1 1    3   28   19 o   25.105   4.1536   25.105   4.1536  ?   ?       ?      ? 
1 1 1    3   28   20 o   13.293   5.1773   13.293   5.1773  ?   ?       ?      ? 
1 1 1    3   28   21 o   10.549   3.4027   10.086   4.5311   11.012   5.0776 -0.9261398 6.805345 
1 1 1    3   28   22 o   15.438   3.9215   11.104   4.7764   19.771   6.2208 -8.667540 7.843006 
1 1 1    3   28   23 o   18.841   4.0674   16.392   5.2401   21.289   6.2223 -4.897062 8.134851 
1 1 1    3   29    0 o   15.679   4.3783   15.300   5.5005   16.058   6.8133 -0.7576780 8.756536 
1 1 1    3   29    1 o   11.389   3.5440   9.8338   4.6139   12.944   5.3807 -3.109886 7.088026 
1 1 1    3   29    2 o   12.275   3.7021   12.756   5.4101   11.793   5.0550 0.9624252 7.404182 
1 1 1    3   29    3 f   24.270   4.4675   22.443   4.9495   26.097   7.4388 -3.654274 8.935004 
1 1 1    3   29    4 o   13.917   4.1292   13.643   5.2167   14.191   6.4021 -0.5484324 8.258376 
1 1 1    3   29    5 o   21.428   3.7658   17.044   5.7360   25.811   4.8808 -8.767467 7.531509 
1 1 1    3   29    6 o   14.095   4.2038   13.202   5.1718   14.988   6.6289 -1.785944 8.407695 
1 1 1    3   29    7 o   26.519   3.3682   25.020   5.0228   28.018   4.4888 -2.997889 6.736310 
1 1 1    3   29    8 o   35.356   3.8659   34.888   3.5995   35.823   6.8428 -0.9355164 7.731761 
1 1 1    3   29    9 o   17.865   5.2270   17.865   5.2270  ?   ?       ?      ? 
1 1 1    3   29   10 o   16.933   5.7694   16.933   5.7694  ?   ?       ?      ? 
1 1 1    3   29   11 o   31.923   4.1049   31.923   4.1049  ?   ?       ?      ? 
1 1 1    3   29   12 o   14.205   5.5153   14.205   5.5153  ?   ?       ?      ? 
1 1 1    3   29   13 o   14.813   5.5001   14.813   5.5001  ?   ?       ?      ? 
1 1 1    3   29   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   29   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   29   16 o   15.952   5.6946   15.952   5.6946  ?   ?       ?      ? 
1 1 1    3   29   17 o   38.239   3.2151   38.239   3.2151  ?   ?       ?      ? 
1 1 1    3   29   18 o   24.917   4.0321   24.917   4.0321  ?   ?       ?      ? 
1 1 1    3   29   19 o   17.642   5.7163   17.642   5.7163  ?   ?       ?      ? 
1 1 1    3   29   20 o   11.520   5.1326   11.520   5.1326  ?   ?       ?      ? 
1 1 1    3   30    2 o   11.808   3.8552   10.756   4.8707   12.859   5.9772 -2.102990 7.710447 
1 1 1    3   30    3 o   17.012   3.8435   19.728   5.3636   14.295   5.5065 5.432798 7.686991 
1 1 1    3   30    4 o   25.138   3.5487   24.499   4.6743   25.777   5.3408 -1.277620 7.097435 
1 1 1    3   30    5 o   12.129   3.8745   12.384   5.2424   11.874   5.7066 0.5100384 7.749040 
1 1 1    3   30    6 o   21.398   4.4198   23.540   4.7647   19.257   7.4456 4.283415 8.839646 
1 1 1    3   30    7 o   34.460   2.8107   37.677   3.6982   31.243   4.2336 6.433987 5.621398 
1 1 1    3   30    8 f   30.014   4.2134   29.355   4.0626   30.673   7.3829 -1.318041 8.426801 
1 1 1    3   30    9 o   19.944   5.7695   19.944   5.7695  ?   ?       ?      ? 
1 1 1    3   30   10 o   13.767   5.2233   13.767   5.2233  ?   ?       ?      ? 
1 1 1    3   30   11 o   11.296   5.0227   11.296   5.0227  ?   ?       ?      ? 
1 1 1    3   30   12 o   15.361   5.2971   15.361   5.2971  ?   ?       ?      ? 
1 1 1    3   30   13 o   13.302   5.6909   13.302   5.6909  ?   ?       ?      ? 
1 1 1    3   30   14 o   24.328   7.6194   24.328   7.6194  ?   ?       ?      ? 
1 1 1    3   30   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   30   16 o   10.889   4.7234   10.889   4.7234  ?   ?       ?      ? 
1 1 1    3   30   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -26    0 o   14.066   4.3069   16.859   7.0723   11.274   4.9172 5.584849 8.613714 
1 1 1    4  -26    1 o   12.053   3.9438   15.140   6.6676   8.9657   4.2140 6.174772 7.887629 
1 1 1    4  -26    2 o   18.624   5.5065   15.703   6.8179   21.545   8.6488 -5.842231 11.01301 
1 1 1    4  -25    0 o   23.593   3.2145   21.485   5.1207   25.702   3.8872 -4.216946 6.428970 
1 1 1    4  -25    1 o   39.888   4.7991   39.873   5.7030   39.904   7.7202 -0.3049850E-01 9.598193 
1 1 1    4  -25    2 o   20.480   5.0257   15.872   6.8351   25.088   7.3695 -9.215042 10.05132 
1 1 1    4  -25    3 o   18.368   5.4838   15.761   6.8141   20.974   8.5939 -5.213028 10.96754 
1 1 1    4  -25    4 o   20.703   5.6763   21.774   7.6979   19.633   8.3441 2.140932 11.35256 
1 1 1    4  -25    5 o   17.322   4.7734   16.652   6.1226   17.992   7.3250 -1.340271 9.546849 
1 1 1    4  -24    0 o   45.412   3.6574   45.716   3.3597   45.109   6.4975 0.6068039 7.314747 
1 1 1    4  -24    1 o   17.255   4.8643   18.947   7.2901   15.563   6.4420 3.384004 9.728609 
1 1 1    4  -24    2 o   19.953   5.5380   19.984   7.3769   19.922   8.2620 0.6216621E-01 11.07606 
1 1 1    4  -24    3 o   20.565   5.5485   21.824   7.5295   19.306   8.1517 2.517958 11.09702 
1 1 1    4  -24    4 o   16.531   4.5552   14.213   5.4420   18.850   7.3064 -4.637197 9.110305 
1 1 1    4  -24    5 o   19.725   5.3099   14.371   5.6809   25.079   8.9725 -10.70764 10.61970 
1 1 1    4  -24    6 o   23.196   4.2735   28.363   4.5633   18.028   7.2269 10.33486 8.547014 
1 1 1    4  -24    7 o   14.276   4.3003   14.248   5.6999   14.304   6.4407 -0.5626011E-01 8.600676 
1 1 1    4  -24    8 o   15.885   4.7552   14.372   5.4413   17.398   7.8000 -3.026100 9.510375 
1 1 1    4  -23    0 o   16.544   4.6903   15.012   6.5349   18.075   6.7297 -3.062777 9.380518 
1 1 1    4  -23    1 o   28.512   5.4995   22.922   7.4715   34.101   8.0720 -11.17888 10.99907 
1 1 1    4  -23    2 o   19.171   5.4061   18.286   7.0930   20.055   8.1604 -1.768852 10.81212 
1 1 1    4  -23    3 o   14.689   4.5242   15.571   6.6897   13.807   6.0926 1.764813 9.048361 
1 1 1    4  -23    4 o   13.083   4.1760   12.266   5.0021   13.899   6.6884 -1.633723 8.352024 
1 1 1    4  -23    5 o   18.025   5.0276   12.898   5.2222   23.153   8.5928 -10.25443 10.05522 
1 1 1    4  -23    6 o   20.839   5.0996   19.814   7.4165   21.864   7.0012 -2.050821 10.19913 
1 1 1    4  -23    7 o   32.409   5.4311   28.616   7.5852   36.201   7.7752 -7.584843 10.86226 
1 1 1    4  -23    8 o   13.438   4.5221   12.779   6.0154   14.097   6.7538 -1.318873 9.044254 
1 1 1    4  -23    9 o   13.366   4.3864   11.788   5.6762   14.944   6.6890 -3.155340 8.772791 
1 1 1    4  -23   10 o   20.551   4.9090   22.399   5.4049   18.702   8.1964 3.696629 9.818026 
1 1 1    4  -22    0 o   44.145   4.0271   43.436   5.0669   44.854   6.2608 -1.417625 8.054284 
1 1 1    4  -22    1 o   34.524   3.0413   37.780   3.1678   31.269   5.1927 6.511045 6.082683 
1 1 1    4  -22    2 o   42.236   3.4889   40.427   5.1770   44.045   4.6786 -3.618473 6.977870 
1 1 1    4  -22    3 o   49.672   4.1516   46.541   5.4573   52.802   6.2578 -6.260490 8.303131 
1 1 1    4  -22    4 o   59.562   3.4062   58.715   3.2498   60.408   5.9873 -1.693516 6.812410 
1 1 1    4  -22    5 o   20.990   5.1347   21.542   7.4465   20.439   7.0718 1.103498 10.26942 
1 1 1    4  -22    6 o   25.558   5.6962   23.692   7.5452   27.424   8.5354 -3.732092 11.39230 
1 1 1    4  -22    7 f   20.412   5.4891   21.168   7.4731   19.657   8.0421 1.511805 10.97829 
1 1 1    4  -22    8 o   18.048   4.9243   17.733   7.1480   18.363   6.7751 -0.6297665 9.848643 
1 1 1    4  -22    9 o   17.574   4.9909   17.370   7.1401   17.777   6.9753 -0.4070568 9.981800 
1 1 1    4  -22   10 o   16.647   5.1685   16.704   7.0539   16.590   7.5562 0.1142540 10.33704 
1 1 1    4  -22   11 o   17.321   5.0983   18.688   7.3372   15.954   7.0806 2.734311 10.19655 
1 1 1    4  -22   12 o   11.921   3.8979   11.104   4.9058   12.737   6.0587 -1.633025 7.795820 
1 1 1    4  -21    0 o   32.143   4.0648   34.610   5.6570   29.675   5.8386 4.935001 8.129660 
1 1 1    4  -21    1 o   17.960   4.8548   14.004   5.2548   21.916   8.1648 -7.912601 9.709641 
1 1 1    4  -21    2 o   53.267   3.6609   50.662   4.5991   55.873   5.6970 -5.210697 7.321738 
1 1 1    4  -21    3 o   56.628   3.3682   56.182   3.2048   57.075   5.9253 -0.8930855 6.736429 
1 1 1    4  -21    4 o   12.947   3.9314   11.618   4.8797   14.275   6.1653 -2.657502 7.862728 
1 1 1    4  -21    5 o   34.256   4.2742   27.931   7.0114   40.580   4.8902 -12.64901 8.548304 
1 1 1    4  -21    6 o   39.855   4.2679   39.120   5.6080   40.590   6.4351 -1.469955 8.535878 
1 1 1    4  -21    7 o   46.591   4.1456   41.767   5.9060   51.416   5.8194 -9.649273 8.291272 
1 1 1    4  -21    8 o   15.181   4.6136   15.023   6.5858   15.339   6.4628 -0.3151855 9.227141 
1 1 1    4  -21    9 o   19.070   4.4058   15.399   5.4304   22.741   6.9394 -7.342203 8.811581 
1 1 1    4  -21   10 o   19.359   5.5074   16.609   6.9365   22.108   8.5565 -5.498825 11.01489 
1 1 1    4  -21   11 o   37.400   4.5973   39.913   5.9348   34.887   7.0229 5.025848 9.194691 
1 1 1    4  -21   12 o   32.442   5.4287   29.617   7.2156   35.268   8.1128 -5.651272 10.85739 
1 1 1    4  -21   13 o   24.877   5.9353   27.944   7.8424   21.810   8.9111 6.134365 11.87060 
1 1 1    4  -21   14 o   22.002   4.6739   27.155   5.5443   16.849   7.5262 10.30594 9.347854 
1 1 1    4  -20    0 o   26.549   4.9679  ?   ?    26.549   4.9679      ?      ? 
1 1 1    4  -20    1 o   56.807   3.2385   54.178   3.0888   59.436   5.6929 -5.257523 6.476907 
1 1 1    4  -20    2 o   52.454   3.0274   53.456   4.6630   51.452   3.8623 2.003487 6.054783 
1 1 1    4  -20    3 o   26.666   3.4878   27.578   3.8249   25.754   5.8335 1.824501 6.975638 
1 1 1    4  -20    4 o   20.456   4.8892   19.836   7.1986   21.076   6.6180 -1.240294 9.778443 
1 1 1    4  -20    5 o   60.403   4.0284   58.754   4.8574   62.051   6.4280 -3.297302 8.056872 
1 1 1    4  -20    6 f   45.746   3.3527   46.342   3.2523   45.150   5.8638 1.191227 6.705326 
1 1 1    4  -20    7 o   20.715   4.9295   16.288   5.3428   25.142   8.2859 -8.854053 9.859053 
1 1 1    4  -20    8 o   16.030   4.3451   13.687   5.4785   18.374   6.7458 -4.686710 8.690234 
1 1 1    4  -20    9 o   18.516   5.0416   17.715   7.0644   19.316   7.1948 -1.600571 10.08324 
1 1 1    4  -20   10 o   43.914   4.4994   37.917   6.0475   49.912   6.6637 -11.99486 8.998701 
1 1 1    4  -20   11 o   35.034   4.4832   34.405   3.8702   35.662   8.0881 -1.256649 8.966360 
1 1 1    4  -20   12 o   50.123   3.5659   52.395   3.3067   47.852   6.3188 4.542995 7.131716 
1 1 1    4  -20   13 o   28.922   4.5766   27.637   5.1710   30.206   7.5527 -2.568256 9.153255 
1 1 1    4  -20   14 o   16.002   5.0934   15.779   6.8347   16.225   7.5536 -0.4459915 10.18671 
1 1 1    4  -20   15 o   22.006   5.1776   25.083   7.5188   18.929   7.1202 6.154293 10.35519 
1 1 1    4  -20   16 o   17.907   4.6466   18.103   5.8080   17.710   7.2546 0.3930225 9.293115 
1 1 1    4  -19    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -19    1 o   43.184   2.5130   41.501   3.1446   44.866   3.9207 -3.364201 5.025938 
1 1 1    4  -19    2 o   38.075   2.5794   35.073   3.7328   41.076   3.5608 -6.002789 5.158807 
1 1 1    4  -19    3 o   63.020   2.4912   62.120   3.4302   63.921   3.6137 -1.800934 4.982480 
1 1 1    4  -19    4 o   59.859   2.3763   60.041   3.1284   59.676   3.5778 0.3645668 4.752687 
1 1 1    4  -19    5 o   36.940   4.1201   36.656   3.6054   37.223   7.4095 -0.5665703 8.240175 
1 1 1    4  -19    6 o   72.745   3.1351   70.048   3.5095   75.442   5.1961 -5.393829 6.270228 
1 1 1    4  -19    7 o   35.343   4.5053   35.195   5.5608   35.491   7.0902 -0.2961807 9.010694 
1 1 1    4  -19    8 o   20.221   4.9356   19.843   7.2153   20.600   6.7365 -0.7574596 9.871193 
1 1 1    4  -19    9 o   14.835   4.5007   12.968   6.0005   16.703   6.7096 -3.735112 9.001381 
1 1 1    4  -19   10 o   15.509   4.6473   17.797   7.1137   13.222   5.9822 4.574800 9.294685 
1 1 1    4  -19   11 o   19.427   5.4971   16.994   6.9994   21.859   8.4784 -4.864616 10.99426 
1 1 1    4  -19   12 o   24.135   5.0748   27.737   7.0032   20.532   7.3464 7.204493 10.14962 
1 1 1    4  -19   13 o   31.593   4.9968   32.342   6.6139   30.843   7.4918 1.498728 9.993562 
1 1 1    4  -19   14 o   25.456   5.5001   24.550   7.6032   26.362   7.9496 -1.812038 11.00024 
1 1 1    4  -19   15 o   17.029   5.0329   15.044   5.7673   19.014   8.2498 -3.970358 10.06579 
1 1 1    4  -19   16 o   20.466   5.1954   24.208   7.6836   16.723   6.9951 7.485258 10.39084 
1 1 1    4  -19   17 o   18.369   5.3352   19.396   8.0961   17.341   6.9507 2.054651 10.67048 
1 1 1    4  -18    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -18    1 o   84.018   2.6350   83.322   3.8309   84.713   3.6191 -1.391075 5.270078 
1 1 1    4  -18    2 o   44.861   2.5115   42.450   3.5921   47.272   3.5111 -4.822525 5.023025 
1 1 1    4  -18    3 o   17.562   4.2286   18.205   5.8546   16.918   6.1031 1.287910 8.457211 
1 1 1    4  -18    4 o   27.710   3.4048   29.289   4.2088   26.130   5.3530 3.158630 6.809504 
1 1 1    4  -18    5 o   58.354   2.2591   57.565   3.0445   59.143   3.3383 -1.577801 4.518145 
1 1 1    4  -18    6 o   51.707   2.1005   48.831   3.0991   54.583   2.8362 -5.751835 4.200982 
1 1 1    4  -18    7 o   53.069   2.2573   50.230   3.5046   55.908   2.8460 -5.677311 4.514656 
1 1 1    4  -18    8 o   27.333   3.5152   23.395   4.7908   31.271   5.1453 -7.876104 7.030367 
1 1 1    4  -18    9 o   59.643   2.7475   58.358   3.3206   60.929   4.3783 -2.571369 5.495069 
1 1 1    4  -18   10 o   48.160   3.5498   49.759   5.1660   46.562   4.8699 3.196392 7.099552 
1 1 1    4  -18   11 o   33.197   4.1846   34.000   5.6043   32.395   6.2158 1.604839 8.369245 
1 1 1    4  -18   12 o   38.782   3.8826   32.298   4.2974   45.266   6.4677 -12.96789 7.765213 
1 1 1    4  -18   13 o   24.088   3.8819   33.006   3.9350   15.170   6.6927 17.83546 7.763797 
1 1 1    4  -18   14 o   34.247   3.4120   32.396   4.0470   36.098   5.4944 -3.702038 6.823944 
1 1 1    4  -18   15 o   19.979   5.0942   19.654   7.2356   20.303   7.1730 -0.6485996 10.18850 
1 1 1    4  -18   16 o   28.680   5.6772   31.862   6.7747   25.498   9.1118 6.363451 11.35438 
1 1 1    4  -18   17 o   19.094   4.7386   18.620   6.1096   19.568   7.2450 -0.9484825 9.477145 
1 1 1    4  -18   18 f   17.487   5.2804   18.570   7.8985   16.405   7.0104 2.165131 10.56087 
1 1 1    4  -18   19 o   13.407   4.2164   12.067   5.3864   14.748   6.4883 -2.681034 8.432736 
1 1 1    4  -17    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -17    1 o   54.250   3.4315  ?   ?    54.250   3.4315      ?      ? 
1 1 1    4  -17    2 o  131.738   4.3139  129.508   6.3526  133.969   5.8382 -4.461227 8.627810 
1 1 1    4  -17    3 o  111.706   3.3616  110.824   4.8492  112.587   4.6568 -1.762856 6.723138 
1 1 1    4  -17    4 o   67.654   2.4227   68.167   3.4415   67.141   3.4110 1.026176 4.845467 
1 1 1    4  -17    5 f   40.305   2.5959   38.988   3.5039   41.622   3.8310 -2.634407 5.191716 
1 1 1    4  -17    6 o   91.731   2.9884   91.959   4.5745   91.503   3.8465 0.4558868 5.976714 
1 1 1    4  -17    7 o   35.146   2.6169   35.973   3.7003   34.320   3.7015 1.653126 5.233898 
1 1 1    4  -17    8 o   30.431   2.8689   31.502   3.9816   29.360   4.1316 2.142056 5.737858 
1 1 1    4  -17    9 o   61.794   2.3372   60.770   3.5675   62.818   3.0205 -2.048073 4.674434 
1 1 1    4  -17   10 o   56.900   3.1724   62.050   3.1554   51.750   5.5046 10.30017 6.344886 
1 1 1    4  -17   11 o   76.788   3.0338   75.551   3.7588   78.025   4.7631 -2.474045 6.067564 
1 1 1    4  -17   12 o   79.715   3.2187   77.767   4.0540   81.664   5.0006 -3.896767 6.437429 
1 1 1    4  -17   13 o   39.705   3.8569   37.850   5.3705   41.560   5.5373 -3.710911 7.713875 
1 1 1    4  -17   14 o   19.407   5.4336   14.258   6.3631   24.556   8.8095 -10.29776 10.86722 
1 1 1    4  -17   15 o   25.376   4.9852   30.032   6.9247   20.720   7.1734 9.311188 9.970407 
1 1 1    4  -17   16 o   22.115   4.6999   22.392   6.0606   21.838   7.1851 0.5540829 9.399836 
1 1 1    4  -17   17 o   19.637   5.1230   21.336   7.5656   17.937   6.9097 3.399717 10.24609 
1 1 1    4  -17   18 o   18.784   5.1729   23.793   8.2323   13.774   6.2661 10.01906 10.34575 
1 1 1    4  -17   19 o   35.409   4.8986   28.966   8.2037   41.852   5.3558 -12.88585 9.797186 
1 1 1    4  -17   20 o   25.443   5.9129   22.294   7.8508   28.592   8.8440 -6.297716 11.82583 
1 1 1    4  -16    0 o   28.347   3.2490   28.347   3.2490  ?   ?       ?      ? 
1 1 1    4  -16    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -16    2 o  121.494   4.2324  121.409   5.7752  121.579   6.1888 -0.1706085 8.464875 
1 1 1    4  -16    3 o   79.101   2.7903   79.923   4.1065   78.279   3.7788 1.643105 5.580534 
1 1 1    4  -16    4 o  140.254   4.2533  140.247   6.2707  140.261   5.7483 -0.1426697E-01 8.506687 
1 1 1    4  -16    5 o   61.598   2.5462   58.293   3.7080   64.904   3.4906 -6.610813 5.092448 
1 1 1    4  -16    6 o   35.276   2.6420   37.892   3.6355   32.661   3.8345 5.230911 5.283944 
1 1 1    4  -16    7 o   39.326   2.4281   38.031   3.4166   40.622   3.4510 -2.591129 4.856190 
1 1 1    4  -16    8 o   76.870   2.4276   72.562   3.4886   81.179   3.3769 -8.617149 4.855286 
1 1 1    4  -16    9 o   34.210   2.7789   36.089   3.8175   32.331   4.0393 3.758942 5.557860 
1 1 1    4  -16   10 o   54.325   2.4617   55.899   3.0904   52.751   3.8325 3.147621 4.923320 
1 1 1    4  -16   11 o   27.886   3.6944   21.370   5.7293   34.402   4.6657 -13.03186 7.388776 
1 1 1    4  -16   12 o   73.414   3.9557   73.677   4.6569   73.152   6.3955 0.5247192 7.911359 
1 1 1    4  -16   13 o   43.539   3.3577   44.066   4.7497   43.013   4.7474 1.052666 6.715486 
1 1 1    4  -16   14 o   82.167   3.7928   83.008   5.8369   81.326   4.8447 1.681198 7.585551 
1 1 1    4  -16   15 o   18.494   4.3329   19.674   5.5041   17.314   6.6933 2.359781 8.665771 
1 1 1    4  -16   16 o   20.048   4.8985   21.670   5.6409   18.426   8.0100 3.243919 9.796926 
1 1 1    4  -16   17 o   45.657   4.1012   53.720   5.3619   37.593   6.2073 16.12757 8.202441 
1 1 1    4  -16   18 o   14.545   4.3240   12.978   5.3639   16.112   6.7835 -3.133904 8.647937 
1 1 1    4  -16   19 o   16.570   4.7529   15.533   6.7755   17.607   6.6672 -2.073831 9.505707 
1 1 1    4  -16   20 o   12.175   3.8798   9.1099   4.3732   15.240   6.4099 -6.129742 7.759686 
1 1 1    4  -16   21 o   20.274   5.1801   19.709   7.5584   20.840   7.0856 -1.130726 10.36028 
1 1 1    4  -15    0 o   37.600   2.1544   35.981   2.7371   39.220   3.3279 -3.238102 4.308866 
1 1 1    4  -15    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -15    2 o  145.462   4.4283  148.063   5.8217  142.862   6.6743 5.201355 8.856559 
1 1 1    4  -15    3 o  229.596   7.0778  238.057   9.3033  221.136   10.669 16.92030 14.15557 
1 1 1    4  -15    4 o   73.281   2.5759   72.955   3.8243   73.607   3.4521 -0.6518097 5.151886 
1 1 1    4  -15    5 o   84.677   2.8673   83.665   3.8716   85.688   4.2304 -2.023438 5.734652 
1 1 1    4  -15    6 o  124.396   3.8994  122.454   5.4290  126.337   5.5990 -3.882927 7.798881 
1 1 1    4  -15    7 o  135.717   4.0729  134.532   5.6466  136.901   5.8710 -2.369446 8.145744 
1 1 1    4  -15    8 o   95.573   3.3005   93.046   4.7321   98.101   4.6023 -5.054123 6.601058 
1 1 1    4  -15    9 o   65.281   2.8033   63.654   3.4658   66.908   4.4072 -3.253990 5.606676 
1 1 1    4  -15   10 o   82.872   2.9529   80.515   4.0935   85.229   4.2569 -4.714485 5.905737 
1 1 1    4  -15   11 f   15.687   4.2389   16.501   5.9020   14.874   6.0861 1.626736 8.477817 
1 1 1    4  -15   12 o   56.568   2.5969   54.771   3.3450   58.365   3.9734 -3.594509 5.193883 
1 1 1    4  -15   13 o   48.549   2.8140   44.461   3.5887   52.637   4.3355 -8.176098 5.628060 
1 1 1    4  -15   14 o   30.987   4.5912   28.149   7.5377   33.825   5.2440 -5.675962 9.182431 
1 1 1    4  -15   15 f   46.088   3.5768   43.800   3.5589   48.376   6.2056 -4.576077 7.153629 
1 1 1    4  -15   16 o   25.410   5.1750   28.234   7.3395   22.585   7.2976 5.648094 10.34999 
1 1 1    4  -15   17 o   68.576   3.9732   65.590   6.3358   71.561   4.7960 -5.971107 7.946300 
1 1 1    4  -15   18 o   44.171   2.9476   43.867   3.5213   44.474   4.7281 -0.6066322 5.895291 
1 1 1    4  -15   19 o   13.877   4.3889   15.268   6.6986   12.487   5.6725 2.781048 8.777781 
1 1 1    4  -15   20 o   24.572   4.3224   25.911   5.1476   23.234   6.9451 2.676842 8.644758 
1 1 1    4  -15   21 o   13.056   4.2395   12.795   6.0349   13.317   5.9561 -0.5213614 8.479076 
1 1 1    4  -15   22 o   19.146   5.1242   17.436   7.2513   20.857   7.2421 -3.420382 10.24838 
1 1 1    4  -14    0 o  169.027   5.2841  171.788   7.2902  166.266   7.6510 5.522507 10.56815 
1 1 1    4  -14    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -14    2 o  169.914   7.2817  ?   ?   169.914   7.2817      ?      ? 
1 1 1    4  -14    3 o  130.934   4.0836  134.343   5.9737  127.524   5.5695 6.818596 8.167251 
1 1 1    4  -14    4 o   19.156   4.0458   21.363   5.4541   16.949   5.9771 4.414705 8.091550 
1 1 1    4  -14    5 o   31.269   2.8823   33.679   3.2087   28.860   4.7890 4.818256 5.764573 
1 1 1    4  -14    6 o  124.721   3.8780  126.084   5.5994  123.359   5.3669 2.724785 7.756045 
1 1 1    4  -14    7 o  137.505   3.9751  130.938   6.1961  144.072   4.9813 -13.13358 7.950184 
1 1 1    4  -14    8 o  139.011   4.0880  139.111   5.8059  138.911   5.7567 0.2003326 8.176054 
1 1 1    4  -14    9 o   67.012   2.5738   69.223   3.3304   64.800   3.9252 4.423454 5.147638 
1 1 1    4  -14   10 o   48.965   2.4976   46.543   3.2643   51.387   3.7810 -4.843830 4.995190 
1 1 1    4  -14   11 o  105.562   3.5785  103.584   5.0142  107.539   5.1070 -3.954239 7.157058 
1 1 1    4  -14   12 o  120.218   4.0397  116.263   5.6721  124.172   5.7534 -7.908318 8.079304 
1 1 1    4  -14   13 f   97.608   3.4780   96.816   4.7940   98.401   5.0403 -1.585312 6.956075 
1 1 1    4  -14   14 o   18.784   3.9635   12.814   4.8855   24.754   6.2426 -11.94055 7.927075 
1 1 1    4  -14   15 f   16.197   4.2891   15.933   5.5988   16.462   6.4992 -0.5284271 8.578259 
1 1 1    4  -14   16 o   19.678   4.9820   18.086   7.2316   21.270   6.8547 -3.183880 9.964069 
1 1 1    4  -14   17 o   19.556   4.9359   17.171   7.1316   21.940   6.8259 -4.768669 9.871826 
1 1 1    4  -14   18 o   39.372   4.6875   39.303   3.6519   39.440   8.6344 -0.1371880 9.374912 
1 1 1    4  -14   19 o   19.834   5.1091   18.338   7.4080   21.330   7.0380 -2.992229 10.21820 
1 1 1    4  -14   20 o   18.432   4.4926   16.272   5.7941   20.592   6.8675 -4.319963 8.985256 
1 1 1    4  -14   21 o   15.541   4.7120   17.334   7.1648   13.749   6.1218 3.585485 9.423977 
1 1 1    4  -14   22 o   21.013   5.2190   20.987   7.6656   21.039   7.0844 -0.5193710E-01 10.43793 
1 1 1    4  -14   23 o   15.148   4.4379   14.908   5.8854   15.388   6.6440 -0.4802284 8.875782 
1 1 1    4  -13    0 o   23.796   3.4308   24.290   4.7136   23.302   4.9863 0.9873714 6.861581 
1 1 1    4  -13    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -13    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -13    3 o  110.183   3.3100  106.334   4.7849  114.033   4.5747 -7.699135 6.619905 
1 1 1    4  -13    4 o  220.916   7.2894  224.320   11.109  217.512   9.4408 6.808075 14.57880 
1 1 1    4  -13    5 o  149.834   5.1950  161.444   7.2173  138.223   7.4741 23.22130 10.39001 
1 1 1    4  -13    6 o   85.981   2.7901   85.530   4.1055   86.432   3.7793 -0.9022980 5.580168 
1 1 1    4  -13    7 o   88.493   3.1420   88.979   3.8108   88.008   4.9968 0.9703903 6.284090 
1 1 1    4  -13    8 o   51.115   2.5228   51.515   3.2389   50.715   3.8688 0.8001442 5.045635 
1 1 1    4  -13    9 o  108.514   4.0610  119.308   5.0386   97.719   6.3702 21.58926 8.121974 
1 1 1    4  -13   10 o  114.119   3.5047  114.259   4.8830  113.979   5.0287 0.2807465 7.009389 
1 1 1    4  -13   11 o   68.322   2.6805   69.276   3.6787   67.368   3.8996 1.908257 5.360936 
1 1 1    4  -13   12 o   61.989   2.5709   61.621   3.5037   62.357   3.7632 -0.7361946 5.141764 
1 1 1    4  -13   13 o   83.417   3.1477   89.658   4.1863   77.176   4.7018 12.48177 6.295348 
1 1 1    4  -13   14 o   73.520   3.6421   86.963   4.1601   60.076   5.9794 26.88686 7.284245 
1 1 1    4  -13   15 o   19.445   4.1712   19.921   5.3917   18.969   6.3659 0.9523067 8.342375 
1 1 1    4  -13   16 o   50.505   2.8080   50.867   3.3132   50.144   4.5346 0.7226601 5.616036 
1 1 1    4  -13   17 o   44.045   3.7029   44.335   5.7132   43.755   4.7123 0.5796318 7.405851 
1 1 1    4  -13   18 o   62.640   4.4885   68.728   3.9293   56.551   8.0713 12.17704 8.976968 
1 1 1    4  -13   19 o   15.554   4.6505   14.140   6.4928   16.968   6.6598 -2.828048 9.301036 
1 1 1    4  -13   20 o   14.485   4.1741   13.635   5.5071   15.335   6.2741 -1.699897 8.348210 
1 1 1    4  -13   21 o   33.961   4.2374   48.518   4.7395   19.404   7.0256 29.11336 8.474836 
1 1 1    4  -13   22 o   51.885   3.5898   47.573   5.2218   56.197   4.9275 -8.623741 7.179674 
1 1 1    4  -13   23 o   22.817   5.0591   25.751   4.9550   19.883   8.8218 5.868721 10.11814 
1 1 1    4  -13   24 o   16.607   4.9988   13.704   6.2449   19.511   7.8073 -5.807143 9.997657 
1 1 1    4  -12    0 o  112.647   3.6575  111.653   5.3904  113.641   4.9451 -1.988464 7.315094 
1 1 1    4  -12    1 o  258.364   9.1988  258.502   13.424  258.225   12.581 0.2770996 18.39754 
1 1 1    4  -12    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -12    3 o  116.046   3.8919  116.506   5.2642  115.585   5.7338 0.9210129 7.783858 
1 1 1    4  -12    4 o  174.640   4.9448  175.905   7.2631  173.375   6.7120 2.529755 9.889505 
1 1 1    4  -12    5 o  106.106   3.3210  103.879   4.6895  108.333   4.7037 -4.454147 6.642010 
1 1 1    4  -12    6 o   70.381   2.4574   71.781   3.7660   68.982   3.1580 2.798828 4.914856 
1 1 1    4  -12    7 o   29.798   2.4069   29.161   3.0285   30.434   3.7417 -1.273247 4.813728 
1 1 1    4  -12    8 o   95.695   3.0594   96.593   4.1232   94.796   4.5208 1.796730 6.118715 
1 1 1    4  -12    9 o   88.011   2.6383   84.049   3.7694   91.974   3.6925 -7.925468 5.276624 
1 1 1    4  -12   10 o  164.291   5.9407  180.528   8.2040  148.055   8.5944 32.47307 11.88145 
1 1 1    4  -12   11 o   29.397   3.4142   31.804   4.3574   26.990   5.2573 4.814690 6.828331 
1 1 1    4  -12   12 o   83.913   2.8007   86.695   3.7779   81.132   4.1355 5.562607 5.601388 
1 1 1    4  -12   13 o  118.615   5.9710  168.740   6.0360   68.489   10.304 100.2509 11.94197 
1 1 1    4  -12   14 o   73.424   3.2853   82.232   3.9267   64.617   5.2682 17.61489 6.570592 
1 1 1    4  -12   15 o   46.379   2.7999   46.110   3.7156   46.647   4.1896 -0.5369530 5.599845 
1 1 1    4  -12   16 o   18.544   4.3089   17.782   5.4734   19.305   6.6566 -1.523680 8.617875 
1 1 1    4  -12   17 o   42.560   2.9529   41.569   3.6890   43.552   4.6118 -1.983387 5.905710 
1 1 1    4  -12   18 o   12.861   3.8944   13.444   5.6736   12.279   5.3362 1.164417 7.788760 
1 1 1    4  -12   19 o   30.364   4.8519   36.398   6.6497   24.331   7.0673 12.06655 9.703891 
1 1 1    4  -12   20 o   14.675   4.1621   15.902   5.7828   13.449   5.9876 2.452594 8.324203 
1 1 1    4  -12   21 o   33.240   5.3368   35.821   5.4283   30.658   9.1901 5.162672 10.67354 
1 1 1    4  -12   22 o   44.314   3.4383   46.003   3.3479   42.624   6.0066 3.379456 6.876548 
1 1 1    4  -12   23 o   46.025   3.3656   46.470   3.6113   45.580   5.6805 0.8897438 6.731244 
1 1 1    4  -12   24 o   16.969   4.9993   17.423   7.0936   16.514   7.0464 0.9089317 9.998572 
1 1 1    4  -12   25 o   14.276   4.5765   14.021   6.3812   14.531   6.5619 -0.5095930 9.153023 
1 1 1    4  -11    0 o  155.745   4.6183  154.741   6.4151  156.749   6.6452 -2.007675 9.236506 
1 1 1    4  -11    1 o  358.332   11.056  355.003   13.656  361.660   17.391 -6.656708 22.11155 
1 1 1    4  -11    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -11    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -11    4 o  118.291   4.1488  116.936   5.7606  119.646   5.9722 -2.710213 8.297678 
1 1 1    4  -11    5 o   75.021   2.5185   75.718   3.7939   74.324   3.3133 1.394165 5.037003 
1 1 1    4  -11    6 o  134.857   4.3055  135.039   6.5417  134.675   5.5996 0.3639832 8.611032 
1 1 1    4  -11    7 o  102.303   2.9893  110.772   3.9644   93.833   4.4751 16.93870 5.978559 
1 1 1    4  -11    8 o   97.303   3.2497   95.707   4.3167   98.898   4.8589 -3.191513 6.499477 
1 1 1    4  -11    9 o  133.545   4.0567  129.646   5.5805  137.444   5.8893 -7.797592 8.113336 
1 1 1    4  -11   10 o   79.355   2.7749   79.332   3.8357   79.378   4.0109 -0.4568481E-01 5.549797 
1 1 1    4  -11   11 o   70.791   2.6171   72.316   3.6031   69.266   3.7965 3.049492 5.234134 
1 1 1    4  -11   12 o  158.292   5.5735  153.547   7.9570  163.038   7.8066 -9.490891 11.14701 
1 1 1    4  -11   13 o  138.441   4.5172  139.684   5.9731  137.197   6.7780 2.487808 9.034366 
1 1 1    4  -11   14 o   85.514   3.1419   84.666   4.2239   86.362   4.6523 -1.695580 6.283767 
1 1 1    4  -11   15 o   13.085   3.9965   13.577   5.7333   12.592   5.5693 0.9844580 7.993006 
1 1 1    4  -11   16 f   24.682   4.0958   22.074   5.9637   27.291   5.6159 -5.216543 8.191696 
1 1 1    4  -11   17 o   54.678   2.8997   52.428   3.6700   56.928   4.4904 -4.500252 5.799338 
1 1 1    4  -11   18 o   25.728   4.2927   24.771   5.7273   26.686   6.3959 -1.915014 8.585482 
1 1 1    4  -11   19 o   44.974   4.1009   67.642   3.3095   22.307   7.5045 45.33551 8.201841 
1 1 1    4  -11   20 o   52.703   3.7499   53.179   5.7832   52.228   4.7752 0.9503479 7.499889 
1 1 1    4  -11   21 o   29.703   4.8470   29.043   6.5448   30.362   7.1513 -1.319834 9.694084 
1 1 1    4  -11   22 o   27.597   4.2489   30.839   4.2636   24.354   7.3508 6.485153 8.497836 
1 1 1    4  -11   23 o   31.155   4.6994   33.913   6.3567   28.397   6.9231 5.515778 9.398804 
1 1 1    4  -11   24 o   16.495   4.9112   17.297   7.0396   15.692   6.8500 1.605290 9.822372 
1 1 1    4  -11   25 o   30.729   5.2925   27.738   7.4236   33.721   7.5453 -5.982710 10.58502 
1 1 1    4  -11   26 o   32.077   4.3469   31.358   5.0958   32.797   7.0438 -1.439249 8.693810 
1 1 1    4  -10    0 o  125.680   4.1304  124.650   6.1889  126.711   5.4716 -2.060760 8.260845 
1 1 1    4  -10    1 o   45.140   2.2126   45.339   3.1613   44.941   3.0967 0.3978233 4.425294 
1 1 1    4  -10    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -10    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4  -10    4 o  142.364   4.6562  142.363   6.9716  142.365   6.1738 -0.2288818E-02 9.312302 
1 1 1    4  -10    5 o  176.185   5.6028  185.118   8.2651  167.252   7.5666 17.86542 11.20558 
1 1 1    4  -10    6 o   97.608   3.2050   98.059   4.6578   97.158   4.4038 0.9009323 6.410069 
1 1 1    4  -10    7 o  176.707   6.1303  197.455   9.2081  155.958   8.0954 41.49736 12.26068 
1 1 1    4  -10    8 o  157.903   5.0346  153.954   6.1613  161.853   7.9642 -7.899460 10.06928 
1 1 1    4  -10    9 o   91.861   2.9959   92.820   4.1938   90.902   4.2795 1.918602 5.991824 
1 1 1    4  -10   10 o   84.482   3.0919   82.867   4.6377   86.096   4.0903 -3.228310 6.183726 
1 1 1    4  -10   11 o   42.187   2.4199   40.695   3.1242   43.679   3.6964 -2.983597 4.839859 
1 1 1    4  -10   12 o  101.930   3.3513  104.114   4.9079   99.746   4.5649 4.367477 6.702661 
1 1 1    4  -10   13 o   58.000   2.6896   58.188   3.6037   57.812   3.9935 0.3760681 5.379102 
1 1 1    4  -10   14 o   54.541   2.4294   50.656   3.4368   58.426   3.4345 -7.770313 4.858768 
1 1 1    4  -10   15 f  103.112   3.7291  102.348   4.6422  103.876   5.8374 -1.528023 7.458263 
1 1 1    4  -10   16 o  164.029   4.9542  165.940   7.2923  162.117   6.7079 3.822159 9.908304 
1 1 1    4  -10   17 o  145.893   7.2678  145.893   7.2678  ?   ?       ?      ? 
1 1 1    4  -10   18 o   82.538   3.6919   82.450   4.5772   82.626   5.7938 -0.1758194 7.383755 
1 1 1    4  -10   19 f   67.892   3.1695   67.905   3.9194   67.879   4.9821 0.2617645E-01 6.339072 
1 1 1    4  -10   20 o   31.563   3.8364   46.733   3.6092   16.394   6.7710 30.33931 7.672870 
1 1 1    4  -10   21 o   31.760   3.7589   26.897   5.0688   36.624   5.5519 -9.726723 7.517727 
1 1 1    4  -10   22 o   30.731   5.9149   32.357   7.0819   29.105   9.4758 3.251738 11.82980 
1 1 1    4  -10   23 o   17.359   4.9372   21.656   7.8673   13.062   5.9673 8.594146 9.874383 
1 1 1    4  -10   24 o   27.149   5.3562   29.407   4.7573   24.891   9.5980 4.515841 10.71234 
1 1 1    4  -10   25 o   30.394   4.1360   29.430   4.8030   31.357   6.7347 -1.927092 8.271928 
1 1 1    4  -10   26 o   19.607   4.4187   24.865   5.9897   14.349   6.4980 10.51588 8.837406 
1 1 1    4  -10   27 o   23.174   4.7771   22.447   6.2920   23.901   7.1900 -1.454454 9.554294 
1 1 1    4   -9    0 o  434.796   18.496  ?   ?   434.796   18.496      ?      ? 
1 1 1    4   -9    1 o  224.990   7.9147  227.912   11.005  222.069   11.378 5.842987 15.82931 
1 1 1    4   -9    2 o  197.617   5.4795  201.966   7.7915  193.267   7.7066 8.698914 10.95900 
1 1 1    4   -9    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -9    4 o  164.166   5.4949  177.012   7.9946  151.320   7.5408 25.69180 10.98988 
1 1 1    4   -9    5 o   97.319   3.0739   96.481   4.7905   98.157   3.8532 -1.676079 6.147827 
1 1 1    4   -9    6 o  149.724   4.8589  150.270   7.4646  149.179   6.2221 1.091171 9.717726 
1 1 1    4   -9    7 o   80.764   2.8952   79.577   4.0835   81.951   4.1053 -2.373604 5.790415 
1 1 1    4   -9    8 o  100.078   3.0900  100.960   4.6856   99.196   4.0294 1.763069 6.179904 
1 1 1    4   -9    9 o   96.721   3.1642   95.832   4.1538   97.610   4.7742 -1.778374 6.328325 
1 1 1    4   -9   10 o  145.245   4.5348  146.500   6.7116  143.990   6.1001 2.510147 9.069588 
1 1 1    4   -9   11 o   74.440   2.5730   75.159   3.7209   73.722   3.5547 1.437263 5.145962 
1 1 1    4   -9   12 o   96.965   3.1738  100.869   4.4279   93.061   4.5483 7.807487 6.347697 
1 1 1    4   -9   13 o  174.649   6.0281  196.565   8.1128  152.733   8.9183 43.83258 12.05628 
1 1 1    4   -9   14 o   87.761   3.2179   95.342   4.3808   80.181   4.7146 15.16152 6.435751 
1 1 1    4   -9   15 o   89.438   3.1395   92.121   4.0744   86.754   4.7776 5.367111 6.279048 
1 1 1    4   -9   16 o  237.249   9.7212  258.257   12.763  216.242   14.667 42.01486 19.44245 
1 1 1    4   -9   17 o   49.285   2.7882   46.934   3.8492   51.636   4.0349 -4.701885 5.576411 
1 1 1    4   -9   18 o   99.759   4.0614  103.040   5.0553   96.478   6.3578 6.562248 8.122706 
1 1 1    4   -9   19 o   89.450   3.9140   92.420   4.7905   86.480   6.1911 5.940094 7.828055 
1 1 1    4   -9   20 o  119.721   5.1515  126.460   6.4681  112.982   8.0197 13.47810 10.30297 
1 1 1    4   -9   21 o   20.708   4.6741   22.582   6.1680   18.835   7.0245 3.747156 9.348153 
1 1 1    4   -9   22 o   48.644   3.9804   46.644   5.8992   50.645   5.3455 -4.000584 7.960829 
1 1 1    4   -9   23 o   17.680   4.5743   16.740   5.7679   18.620   7.1011 -1.879818 9.148516 
1 1 1    4   -9   24 o   31.039   4.0455   33.885   4.4938   28.193   6.7282 5.692419 8.090902 
1 1 1    4   -9   25 o   16.548   4.6572   14.625   5.8988   18.472   7.2085 -3.846487 9.314408 
1 1 1    4   -9   26 o   18.642   5.3719   19.730   8.2544   17.554   6.8769 2.176105 10.74370 
1 1 1    4   -9   27 o   22.680   5.7426   23.519   8.8480   21.841   7.3229 1.677700 11.48523 
1 1 1    4   -9   28 o   17.384   4.6815   17.656   6.2140   17.111   7.0037 0.5454044 9.362991 
1 1 1    4   -8    0 o  178.646   4.9724  178.211   6.5050  179.080   7.5222 -0.8688507 9.944746 
1 1 1    4   -8    1 o  131.654   3.7198  128.767   5.2650  134.541   5.2563 -5.774521 7.439687 
1 1 1    4   -8    2 o  180.813   5.7776  175.852   7.0920  185.774   9.1229 -9.921204 11.55526 
1 1 1    4   -8    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -8    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -8    5 o  470.193   14.008  463.255   20.400  477.131   19.201 -13.87527 28.01503 
1 1 1    4   -8    6 o  246.966   8.0570  261.253   11.818  232.679   10.955 28.57394 16.11410 
1 1 1    4   -8    7 o  322.496   10.101  332.652   15.829  312.341   12.554 20.31052 20.20294 
1 1 1    4   -8    8 o  103.477   3.3770  102.361   4.2860  104.593   5.2197 -2.232681 6.753939 
1 1 1    4   -8    9 o  144.231   4.7129  149.382   7.1196  139.080   6.1771 10.30264 9.425738 
1 1 1    4   -8   10 o   93.835   2.9742   94.603   3.5858   93.067   4.7461 1.535568 5.948359 
1 1 1    4   -8   11 o  127.901   3.8549  126.652   5.6588  129.150   5.2364 -2.497932 7.709867 
1 1 1    4   -8   12 o   28.935   2.7344   31.489   3.9812   26.381   3.7493 5.107622 5.468717 
1 1 1    4   -8   13 o  263.753   8.4381  273.999   11.407  253.507   12.437 20.49217 16.87624 
1 1 1    4   -8   14 o  146.897   4.8513  149.725   6.6505  144.069   7.0649 5.656448 9.702691 
1 1 1    4   -8   15 o  168.697   6.0383  177.771   8.4955  159.623   8.5831 18.14830 12.07656 
1 1 1    4   -8   16 f  118.216   4.4888  122.213   5.4747  114.218   7.1151 7.995415 8.977571 
1 1 1    4   -8   17 o  126.630   3.9118  129.385   5.7745  123.874   5.2786 5.511360 7.823575 
1 1 1    4   -8   18 o  114.085   4.1204  116.174   5.2610  111.995   6.3430 4.179283 8.240870 
1 1 1    4   -8   19 o   32.188   3.6499   27.256   5.6044   37.119   4.6773 -9.863546 7.299740 
1 1 1    4   -8   20 o   87.594   6.2323  137.271   5.4101   37.918   11.229 99.35306 12.46455 
1 1 1    4   -8   21 o   70.548   3.3996   68.705   3.9954   72.391   5.5013 -3.686264 6.799102 
1 1 1    4   -8   22 o   19.654   4.6045   16.588   5.7289   22.720   7.2100 -6.131542 9.208912 
1 1 1    4   -8   23 o   22.422   5.3200   21.142   8.2193   23.702   6.7566 -2.559608 10.63996 
1 1 1    4   -8   24 o   28.542   4.5668   43.175   6.7432   13.909   6.1604 29.26564 9.133544 
1 1 1    4   -8   25 o   41.873   4.7080   40.627   8.0193   43.119   4.9347 -2.492126 9.415977 
1 1 1    4   -8   26 o   33.465   5.2908   28.101   8.9948   38.828   5.5735 -10.72738 10.58158 
1 1 1    4   -8   27 o   23.636   6.3785   25.860   9.0710   21.412   8.9699 4.447933 12.75704 
1 1 1    4   -8   28 o   31.521   5.5377   23.999   9.1230   39.042   6.2798 -15.04328 11.07547 
1 1 1    4   -7    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -7    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -7    2 o  214.970   6.1986  215.095   8.4215  214.845   9.0978 0.2498779 12.39730 
1 1 1    4   -7    3 o  225.797   8.2445  225.797   8.2445  ?   ?       ?      ? 
1 1 1    4   -7    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -7    5 o  182.661   5.2557  179.963   7.6493  185.359   7.2097 -5.396271 10.51149 
1 1 1    4   -7    6 o   97.289   3.2357   98.941   4.8538   95.637   4.2802 3.303337 6.471393 
1 1 1    4   -7    7 o  132.047   4.5135  132.028   6.2610  132.067   6.5028 -0.3897095E-01 9.027005 
1 1 1    4   -7    8 o  103.279   3.1110  102.317   4.1591  104.240   4.6278 -1.922485 6.222092 
1 1 1    4   -7    9 o   95.053   2.9173   95.672   4.1300   94.434   4.1213 1.238197 5.834535 
1 1 1    4   -7   10 o  109.541   3.4714  129.483   4.1025   89.598   5.6009 39.88555 6.942722 
1 1 1    4   -7   11 o   95.558   2.9651   94.739   4.3241   96.378   4.0581 -1.638657 5.930113 
1 1 1    4   -7   12 o  169.683   5.1138  174.067   7.2202  165.299   7.2439 8.767776 10.22765 
1 1 1    4   -7   13 o   99.582   3.1684  101.807   4.2563   97.356   4.6946 4.450195 6.336818 
1 1 1    4   -7   14 o   54.211   2.2404   54.430   3.2662   53.991   3.0674 0.4394722 4.480734 
1 1 1    4   -7   15 o  134.609   4.5241  134.135   6.1334  135.082   6.6521 -0.9463806 9.048147 
1 1 1    4   -7   16 o  137.261   5.2013  135.959   6.7273  138.563   7.9346 -2.603806 10.40257 
1 1 1    4   -7   17 o   23.573   4.0422   28.238   5.3276   18.908   6.0806 9.330275 8.084414 
1 1 1    4   -7   18 o   38.527   2.8311   40.478   3.3122   36.576   4.5924 3.901592 5.662163 
1 1 1    4   -7   19 o   64.418   2.8450   62.993   3.4939   65.843   4.4909 -2.850346 5.689984 
1 1 1    4   -7   20 o   66.810   3.1322   67.571   3.7701   66.049   5.0029 1.522171 6.264428 
1 1 1    4   -7   21 o   55.410   2.9541   53.404   3.5283   57.416   4.7390 -4.011997 5.908201 
1 1 1    4   -7   22 o   44.272   3.1244   44.392   4.0363   44.151   4.7703 0.2415810 6.248829 
1 1 1    4   -7   23 o   52.892   3.0990   55.178   3.5748   50.607   5.0633 4.570293 6.198028 
1 1 1    4   -7   24 o   61.946   3.0224   62.313   3.8641   61.580   4.6484 0.7336540 6.044733 
1 1 1    4   -7   25 o   13.072   4.0384   10.018   4.7333   16.127   6.5444 -6.109230 8.076726 
1 1 1    4   -7   26 o   37.746   3.4386   39.645   3.9316   35.846   5.6426 3.798729 6.877266 
1 1 1    4   -7   27 o   17.482   4.8337   17.341   6.5293   17.622   7.1294 -0.2814941 9.667437 
1 1 1    4   -7   28 o   14.827   4.4288   13.693   5.8917   15.961   6.6141 -2.267449 8.857622 
1 1 1    4   -7   29 o   15.411   4.9473   16.144   7.4969   14.678   6.4575 1.466429 9.894528 
1 1 1    4   -6    0 o  135.844   3.9088  135.443   5.3192  136.245   5.7289 -0.8016510 7.817544 
1 1 1    4   -6    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -6    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -6    3 o  122.224   3.6844  126.972   4.9947  117.476   5.4177 9.495293 7.368709 
1 1 1    4   -6    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -6    5 o  187.621   4.8928  191.868   6.8384  183.375   6.9996 8.493439 9.785613 
1 1 1    4   -6    6 o  570.043   24.554  570.043   24.554  ?   ?       ?      ? 
1 1 1    4   -6    7 o  172.599   5.2630  174.696   7.8139  170.502   7.0526 4.194687 10.52599 
1 1 1    4   -6    8 o  114.832   3.7273  114.480   4.9434  115.185   5.5798 -0.7054672 7.454609 
1 1 1    4   -6    9 o  207.657   5.7087  207.128   8.2238  208.186   7.9198 -1.057617 11.41731 
1 1 1    4   -6   10 o   77.752   2.7359   78.882   3.5175   76.621   4.1913 2.260811 5.471724 
1 1 1    4   -6   11 o  161.479   4.5392  160.274   6.3513  162.684   6.4867 -2.410416 9.078384 
1 1 1    4   -6   12 o  155.288   4.6885  154.433   6.5541  156.142   6.7061 -1.709427 9.377007 
1 1 1    4   -6   13 f   45.598   2.0364   46.082   2.8752   45.114   2.8845 0.9685287 4.072703 
1 1 1    4   -6   14 o   25.914   3.0058   27.451   4.5217   24.376   3.9615 3.074549 6.011560 
1 1 1    4   -6   15 o   38.025   2.1992   37.766   2.9747   38.284   3.2398 -0.5176506 4.398349 
1 1 1    4   -6   16 o  119.067   3.6727  112.687   5.1197  125.447   5.2672 -12.75957 7.345447 
1 1 1    4   -6   17 f  117.872   5.8822  117.872   5.8822  ?   ?       ?      ? 
1 1 1    4   -6   18 o   84.315   3.1186   84.106   3.8425   84.523   4.9132 -0.4175873 6.237300 
1 1 1    4   -6   19 o  148.344   5.4534  154.507   6.4737  142.182   8.7779 12.32523 10.90689 
1 1 1    4   -6   20 o  150.216   6.1593  160.267   6.9193  140.165   10.192 20.10184 12.31854 
1 1 1    4   -6   21 o  104.520   4.2361  113.502   5.4236   95.539   6.5086 17.96349 8.472182 
1 1 1    4   -6   22 o   61.633   3.7446   61.633   3.7446  ?   ?       ?      ? 
1 1 1    4   -6   23 o   46.406   3.9649   68.491   3.6626   24.321   7.0333 44.17072 7.929807 
1 1 1    4   -6   24 o   50.322   3.0210   52.827   3.8686   47.816   4.6410 5.011715 6.041934 
1 1 1    4   -6   25 o   32.962   5.0878   38.676   7.5185   27.248   6.8568 11.42868 10.17567 
1 1 1    4   -6   26 o   24.257   5.7186   27.680   8.8137   20.835   7.2888 6.844429 11.43713 
1 1 1    4   -6   27 o   34.111   5.2769   33.933   8.3712   34.289   6.4270 -0.3558197 10.55382 
1 1 1    4   -6   28 o   27.188   4.8231   27.482   6.2914   26.894   7.3122 0.5875702 9.646259 
1 1 1    4   -6   29 o   16.117   4.5595   16.355   6.2537   15.879   6.6370 0.4752560 9.119090 
1 1 1    4   -6   30 o   16.114   5.0863   16.274   7.5221   15.953   6.8484 0.3210058 10.17267 
1 1 1    4   -5    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -5    1 o   79.855   2.3670   79.742   3.3639   79.967   3.3310 -0.2258987 4.734063 
1 1 1    4   -5    2 o  103.989   4.5663  103.989   4.5663  ?   ?       ?      ? 
1 1 1    4   -5    3 o  176.093   7.1331  176.093   7.1331  ?   ?       ?      ? 
1 1 1    4   -5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -5    6 o  108.887   3.0545  109.756   4.2578  108.018   4.3807 1.737930 6.108947 
1 1 1    4   -5    7 o  124.546   3.4690  125.892   4.8452  123.199   4.9659 2.693283 6.938050 
1 1 1    4   -5    8 o  164.624   4.8621  166.431   7.1024  162.817   6.6421 3.613602 9.724267 
1 1 1    4   -5    9 o  156.851   4.5350  151.593   6.6271  162.108   6.1926 -10.51524 9.070067 
1 1 1    4   -5   10 o   58.140   1.9684   59.279   2.6741   57.001   2.8892 2.277092 3.936798 
1 1 1    4   -5   11 o   55.624   2.8836   79.445   3.7600   31.803   4.3731 47.64220 5.767268 
1 1 1    4   -5   12 o  267.411   8.8277  274.599   13.770  260.224   11.049 14.37543 17.65542 
1 1 1    4   -5   13 o  196.526   5.1791  195.336   7.3658  197.716   7.2827 -2.379944 10.35822 
1 1 1    4   -5   14 o   51.646   2.1393   48.955   2.8976   54.336   3.1481 -5.380615 4.278601 
1 1 1    4   -5   15 o  137.704   4.4508  145.075   6.4577  130.333   6.1268 14.74197 8.901688 
1 1 1    4   -5   16 o  141.158   4.2393  140.467   5.9227  141.850   6.0671 -1.383163 8.478638 
1 1 1    4   -5   17 o  136.915   4.5386  135.998   6.5537  137.833   6.2805 -1.834198 9.077240 
1 1 1    4   -5   18 o   55.149   2.5816   50.952   3.1948   59.346   4.0560 -8.393547 5.163126 
1 1 1    4   -5   19 o   58.871   2.6302   59.002   3.2450   58.740   4.1403 0.2615089 5.260467 
1 1 1    4   -5   20 o   99.244   4.5749   99.244   4.5749  ?   ?       ?      ? 
1 1 1    4   -5   21 f   70.863   2.8155   71.502   3.6580   70.224   4.2810 1.277702 5.630972 
1 1 1    4   -5   22 o   73.299   3.7828   73.299   3.7828  ?   ?       ?      ? 
1 1 1    4   -5   23 f   31.854   3.8366   40.188   3.9683   23.521   6.5673 16.66722 7.673175 
1 1 1    4   -5   24 o   49.960   3.0097   48.760   3.6299   51.160   4.8019 -2.399227 6.019491 
1 1 1    4   -5   25 o   33.031   3.7214   33.174   4.3102   32.889   6.0677 0.2851181 7.442781 
1 1 1    4   -5   26 o   21.241   4.6563   23.303   6.1840   19.178   6.9630 4.125189 9.312646 
1 1 1    4   -5   27 o   31.882   4.1201   42.033   4.1995   21.731   7.0897 20.30197 8.240172 
1 1 1    4   -5   28 o   16.631   5.1295   19.852   8.2662   13.409   6.0758 6.442534 10.25892 
1 1 1    4   -5   29 o   19.592   5.5729   22.435   8.8086   16.749   6.8292 5.685692 11.14587 
1 1 1    4   -5   30 o   18.394   4.5004   22.597   6.4482   14.191   6.2798 8.406255 9.000883 
1 1 1    4   -4    0 o  178.620   4.9679  175.158   7.5059  182.083   6.5099 -6.925003 9.935712 
1 1 1    4   -4    1 o  192.180   8.0696  ?   ?   192.180   8.0696      ?      ? 
1 1 1    4   -4    2 o  260.087   6.5980  257.830   9.6053  262.344   9.0484 -4.513641 13.19606 
1 1 1    4   -4    3 o  176.618   6.4149  176.618   6.4149  ?   ?       ?      ? 
1 1 1    4   -4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -4    6 o  322.986   9.2196  324.687   12.515  321.286   13.542 3.400635 18.43921 
1 1 1    4   -4    7 o  445.181   16.090  445.181   16.090  ?   ?       ?      ? 
1 1 1    4   -4    8 o  266.379   7.5979  293.297   10.612  239.461   10.877 53.83664 15.19588 
1 1 1    4   -4    9 o  344.167   12.829  344.167   12.829  ?   ?       ?      ? 
1 1 1    4   -4   10 o  287.932   10.921  287.932   10.921  ?   ?       ?      ? 
1 1 1    4   -4   11 o  206.652   6.2855  234.272   7.9620  179.031   9.7281 55.24126 12.57095 
1 1 1    4   -4   12 o   32.977   2.5207   44.665   2.3567   21.288   4.4567 23.37698 5.041465 
1 1 1    4   -4   13 o  223.273   6.8145  247.820   9.1705  198.726   10.082 49.09348 13.62910 
1 1 1    4   -4   14 o  151.711   4.8002  156.035   7.1736  147.387   6.3803 8.648575 9.600418 
1 1 1    4   -4   15 o   74.821   2.3951   72.963   3.2054   76.679   3.5596 -3.716072 4.790100 
1 1 1    4   -4   16 o  117.107   3.8417  118.941   5.8572  115.274   4.9725 3.667557 7.683307 
1 1 1    4   -4   17 o  177.542   5.4195  168.885   7.2748  186.198   8.0350 -17.31380 10.83898 
1 1 1    4   -4   18 o   36.632   2.5024   34.220   3.6571   39.043   3.4166 -4.822384 5.004785 
1 1 1    4   -4   19 o  104.265   3.5396  105.880   4.7583  102.650   5.2417 3.230019 7.079284 
1 1 1    4   -4   20 o   60.461   2.3723   62.407   3.3698   58.515   3.3400 3.892117 4.744573 
1 1 1    4   -4   21 o   37.566   3.1142   36.155   3.9472   38.976   4.8179 -2.820988 6.228351 
1 1 1    4   -4   22 o  156.643   6.3576  167.647   8.1210  145.638   9.7839 22.00932 12.71514 
1 1 1    4   -4   23 o   66.611   2.6231   69.924   3.8479   63.297   3.5659 6.626896 5.246197 
1 1 1    4   -4   24 o   40.391   3.0831   39.810   3.7528   40.972   4.8927 -1.162025 6.166190 
1 1 1    4   -4   25 o   17.630   4.4279   14.032   5.6130   21.227   6.8496 -7.195225 8.855730 
1 1 1    4   -4   26 o   36.525   4.8491   36.967   7.8591   36.084   5.6822 0.8829384 9.698120 
1 1 1    4   -4   27 f   19.020   5.4054   21.149   8.4968   16.891   6.6843 4.258194 10.81087 
1 1 1    4   -4   28 o   32.684   4.2478   38.768   4.3185   26.600   7.3162 12.16838 8.495699 
1 1 1    4   -4   29 o   18.636   5.0768   20.180   6.5416   17.092   7.7656 3.087870 10.15367 
1 1 1    4   -4   30 o   45.467   4.6712   48.377   7.5424   42.558   5.5131 5.819870 9.342452 
1 1 1    4   -4   31 o   42.421   4.6403   49.124   4.4803   35.719   8.1275 13.40545 9.280614 
1 1 1    4   -3    0 o  173.893   7.3473  ?   ?   173.893   7.3473      ?      ? 
1 1 1    4   -3    1 o  115.108   4.7784  ?   ?   115.108   4.7784      ?      ? 
1 1 1    4   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -3    3 o  126.493   4.6351  ?   ?   126.493   4.6351      ?      ? 
1 1 1    4   -3    4 o   34.944   1.3270   33.697   1.8460   36.192   1.9067 -2.494473 2.653930 
1 1 1    4   -3    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -3    6 o  204.740   6.8856  232.778   10.404  176.702   9.0223 56.07616 13.77128 
1 1 1    4   -3    7 o  171.288   4.9150  179.465   6.8897  163.111   7.0115 16.35469 9.830011 
1 1 1    4   -3    8 o   69.194   2.1382   66.366   3.1941   72.021   2.8435 -5.655235 4.276423 
1 1 1    4   -3    9 o  196.781   7.5020  ?   ?   196.781   7.5020      ?      ? 
1 1 1    4   -3   10 o  186.612   5.5759  189.181   8.5145  184.043   7.2018 5.137650 11.15183 
1 1 1    4   -3   11 o  221.567   7.1775  229.122   10.835  214.012   9.4160 15.10994 14.35501 
1 1 1    4   -3   12 o  238.556   6.6200  241.310   9.3268  235.802   9.3973 5.507980 13.24008 
1 1 1    4   -3   13 o   66.728   2.2026   64.897   2.9759   68.559   3.2482 -3.662476 4.405270 
1 1 1    4   -3   14 o   86.610   2.5165   86.079   3.4956   87.141   3.6211 -1.062553 5.033057 
1 1 1    4   -3   15 o  158.753   4.3782  151.522   6.3036  165.984   6.0778 -14.46278 8.756434 
1 1 1    4   -3   16 o   67.289   2.4029   73.581   3.0988   60.997   3.6733 12.58432 4.805758 
1 1 1    4   -3   17 o   33.829   2.4082   32.193   3.2566   35.465   3.5486 -3.272572 4.816423 
1 1 1    4   -3   18 o   30.978   2.5837   31.042   3.4854   30.914   3.8149 0.1280422 5.167302 
1 1 1    4   -3   19 o   56.348   2.6509   54.768   3.8560   57.928   3.6389 -3.160606 5.301889 
1 1 1    4   -3   20 o  147.073   5.1820  150.294   7.2872  143.852   7.3694 6.441696 10.36399 
1 1 1    4   -3   21 o   98.383   4.1794   98.383   4.1794  ?   ?       ?      ? 
1 1 1    4   -3   22 o  111.304   3.2058  110.919   4.7078  111.688   4.3526 -0.7693939 6.411600 
1 1 1    4   -3   23 o   25.958   4.0362   25.541   5.2749   26.375   6.1105 -0.8340225 8.072376 
1 1 1    4   -3   24 o   79.785   3.5255   75.326   4.1600   84.244   5.6931 -8.917725 7.051049 
1 1 1    4   -3   25 o   31.465   3.8233   29.470   5.7687   33.461   5.0193 -3.991385 7.646642 
1 1 1    4   -3   26 o   22.493   4.4312   23.529   5.7661   21.457   6.7300 2.071722 8.862314 
1 1 1    4   -3   27 o   33.368   3.9140   40.067   3.9064   26.669   6.7837 13.39815 7.828084 
1 1 1    4   -3   28 o   18.287   4.5478   13.527   5.6371   23.047   7.1381 -9.519175 9.095547 
1 1 1    4   -3   29 o   30.319   4.4776   37.026   5.5216   23.612   7.0503 13.41369 8.955172 
1 1 1    4   -3   30 o   21.439   4.5009   24.527   5.7541   18.351   6.9227 6.176384 9.001879 
1 1 1    4   -3   31 o   14.660   4.6547   13.797   6.6478   15.523   6.5171 -1.725817 9.309444 
1 1 1    4   -2    0 o  172.463   4.8456  170.773   7.1500  174.153   6.5419 -3.379944 9.691213 
1 1 1    4   -2    1 o  114.290   4.7059  114.290   4.7059  ?   ?       ?      ? 
1 1 1    4   -2    2 o  187.025   4.7219  186.388   6.5041  187.663   6.8470 -1.275604 9.443800 
1 1 1    4   -2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -2    4 o  110.907   3.1670  117.093   4.0410  104.722   4.8775 12.37110 6.334064 
1 1 1    4   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -2    7 o  151.476   4.1760  157.740   5.5331  145.211   6.2562 12.52838 8.351961 
1 1 1    4   -2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -2    9 o  425.384   18.148  425.384   18.148  ?   ?       ?      ? 
1 1 1    4   -2   10 o  279.108   7.3491  281.462   10.430  276.754   10.356 4.707092 14.69811 
1 1 1    4   -2   11 o  401.142   14.927  401.142   14.927  ?   ?       ?      ? 
1 1 1    4   -2   12 o  283.449   7.8323  245.933   12.249  320.966   9.7648 -75.03296 15.66463 
1 1 1    4   -2   13 o  108.991   3.3574  109.265   4.5918  108.717   4.8992 0.5474319 6.714710 
1 1 1    4   -2   14 o   35.722   2.5011   35.650   4.1198   35.795   2.8370 -0.1457176 5.002149 
1 1 1    4   -2   15 o   38.061   2.0262   33.686   2.9820   42.436   2.7439 -8.750751 4.052337 
1 1 1    4   -2   16 o   85.799   2.4627   82.668   3.6013   88.929   3.3600 -6.261551 4.925336 
1 1 1    4   -2   17 o   58.133   2.1619   56.399   3.0422   59.868   3.0724 -3.469471 4.323754 
1 1 1    4   -2   18 o   46.331   2.2992   44.871   3.2412   47.791   3.2620 -2.919914 4.598438 
1 1 1    4   -2   19 o   66.468   2.7551   66.547   3.6386   66.388   4.1381 0.1583176 5.510268 
1 1 1    4   -2   20 o   31.571   3.2220   23.637   5.2720   39.506   3.7056 -15.86894 6.444014 
1 1 1    4   -2   21 o   62.180   2.9506   59.800   4.0182   64.559   4.3217 -4.759106 5.901143 
1 1 1    4   -2   22 f   53.084   2.9150   49.078   4.1028   57.089   4.1419 -8.010857 5.829904 
1 1 1    4   -2   23 o   87.666   3.8393   86.774   5.4599   88.558   5.3991 -1.784180 7.678582 
1 1 1    4   -2   24 o   42.989   3.1946   35.506   4.3429   50.471   4.6862 -14.96498 6.389145 
1 1 1    4   -2   25 o   59.327   3.2803   57.639   4.0681   61.016   5.1470 -3.377129 6.560550 
1 1 1    4   -2   26 o   38.735   3.1828   38.148   4.1169   39.322   4.8551 -1.174759 6.365587 
1 1 1    4   -2   27 o   17.530   4.5035   13.851   5.6041   21.210   7.0511 -7.359039 9.006908 
1 1 1    4   -2   28 o   76.042   3.1906   77.807   3.9168   74.276   5.0376 3.531746 6.381179 
1 1 1    4   -2   29 o   49.206   3.2554   51.186   3.9532   47.226   5.1734 3.959702 6.510857 
1 1 1    4   -2   30 o   38.352   4.3686   42.528   6.6749   34.177   5.6377 8.350182 8.737159 
1 1 1    4   -2   31 o   32.983   4.3012   32.201   5.1832   33.764   6.8656 -1.563580 8.602461 
1 1 1    4   -2   32 o   15.440   4.8677   14.807   6.9389   16.072   6.8287 -1.264838 9.735475 
1 1 1    4   -1    0 o  205.562   8.4055  205.562   8.4055  ?   ?       ?      ? 
1 1 1    4   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -1    2 o  178.435   6.3140  178.435   6.3140  ?   ?       ?      ? 
1 1 1    4   -1    3 o  132.682   5.3903  ?   ?   132.682   5.3903      ?      ? 
1 1 1    4   -1    4 o  202.704   5.2290  197.109   7.4503  208.300   7.3392 -11.19048 10.45806 
1 1 1    4   -1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   -1    7 o   92.114   2.6167   89.963   3.5700   94.266   3.8266 -4.302994 5.233348 
1 1 1    4   -1    8 o  277.242   7.7925  281.276   11.572  273.208   10.439 8.067566 15.58508 
1 1 1    4   -1    9 o  200.749   5.3359  195.908   7.6600  205.589   7.4305 -9.681656 10.67181 
1 1 1    4   -1   10 f  311.279   8.1877  321.372   11.757  301.185   11.398 20.18692 16.37550 
1 1 1    4   -1   11 o  253.301   7.4990  264.431   11.321  242.172   9.8379 22.25925 14.99800 
1 1 1    4   -1   12 o  254.944   7.0500  262.257   9.8037  247.631   10.134 14.62592 14.10001 
1 1 1    4   -1   13 o  156.499   4.6206  130.641   7.0079  182.357   6.0241 -51.71616 9.241202 
1 1 1    4   -1   14 o  106.132   3.2368  100.688   4.7605  111.575   4.3870 -10.88742 6.473693 
1 1 1    4   -1   15 o  167.419   5.0386  169.523   6.8841  165.315   7.3594 4.208313 10.07728 
1 1 1    4   -1   16 f   61.906   2.2417   60.544   2.9789   63.268   3.3505 -2.724644 4.483308 
1 1 1    4   -1   17 o   64.895   3.4965   64.895   3.4965  ?   ?       ?      ? 
1 1 1    4   -1   18 o   55.579   3.3917   25.117   6.0463   86.041   3.0753 -60.92382 6.783494 
1 1 1    4   -1   19 o   63.730   2.3031   63.207   3.1720   64.253   3.3400 -1.045097 4.606205 
1 1 1    4   -1   20 o  129.460   4.2785  136.725   5.5774  122.195   6.4897 14.52994 8.557040 
1 1 1    4   -1   21 o   31.120   2.9608   29.157   4.1077   33.082   4.2651 -3.924751 5.921502 
1 1 1    4   -1   22 o   32.501   3.4706   32.646   5.2925   32.356   4.4912 0.2900391 6.941261 
1 1 1    4   -1   23 o  131.127   3.9511  137.754   5.7372  124.500   5.4341 13.25383 7.902168 
1 1 1    4   -1   24 o   50.910   3.8761   50.910   3.8761  ?   ?       ?      ? 
1 1 1    4   -1   25 o   17.337   4.0867   20.873   5.7736   13.801   5.7854 7.072512 8.173438 
1 1 1    4   -1   26 f   31.933   3.2288   27.960   5.0276   35.905   4.0526 -7.944546 6.457564 
1 1 1    4   -1   27 o   16.690   4.6028   16.393   6.6043   16.987   6.4128 -0.5937080 9.205506 
1 1 1    4   -1   28 o   79.735   3.8077   90.493   4.3991   68.977   6.2163 21.51557 7.615416 
1 1 1    4   -1   29 o   17.467   5.1206   19.162   7.8558   15.773   6.5704 3.389229 10.24121 
1 1 1    4   -1   30 o   51.827   3.2116   54.330   3.9910   49.323   5.0327 5.007011 6.423104 
1 1 1    4   -1   31 o   19.468   5.1504   15.831   7.2244   23.104   7.3427 -7.273393 10.30087 
1 1 1    4   -1   32 o   24.767   4.6470   25.649   6.1091   23.885   7.0041 1.764236 9.294003 
1 1 1    4    0    0 o  115.821   4.4394  115.821   4.4394  ?   ?       ?      ? 
1 1 1    4    0    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0    2 o  117.213   4.3091  117.213   4.3091  ?   ?       ?      ? 
1 1 1    4    0    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0    4 o  153.248   5.8807  153.248   5.8807  ?   ?       ?      ? 
1 1 1    4    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0    7 o  322.258   11.333  ?   ?   322.258   11.333      ?      ? 
1 1 1    4    0    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   10 o  157.719   4.2384  157.769   6.1063  157.670   5.8796 0.9869385E-01 8.476812 
1 1 1    4    0   11 o  292.885   9.1812  344.031   11.991  241.738   13.906 102.2934 18.36233 
1 1 1    4    0   12 o  249.781   7.9711  247.077   12.598  252.486   9.7692 -5.408859 15.94216 
1 1 1    4    0   13 o  197.909   6.5720  202.652   10.099  193.166   8.4126 9.485519 13.14398 
1 1 1    4    0   14 o   70.218   2.4140   71.238   2.9620   69.198   3.8126 2.039680 4.827960 
1 1 1    4    0   15 o  205.970   5.6338  207.132   7.6052  204.808   8.3140 2.324051 11.26768 
1 1 1    4    0   16 o   40.765   2.0652   39.989   2.7828   41.541   3.0524 -1.552048 4.130486 
1 1 1    4    0   17 o  144.670   4.6443  117.127   7.0340  172.214   6.0664 -55.08684 9.288587 
1 1 1    4    0   18 o  126.215   4.0755  135.367   5.4819  117.064   6.0321 18.30338 8.150966 
1 1 1    4    0   19 o   94.212   3.1881   94.357   4.5303   94.067   4.4869 0.2897568 6.376131 
1 1 1    4    0   20 o  138.026   5.3023   89.839   8.2238  186.212   6.6951 -96.37307 10.60451 
1 1 1    4    0   21 o  101.856   4.5608  101.856   4.5608  ?   ?       ?      ? 
1 1 1    4    0   22 o   15.456   4.0811   15.889   5.7176   15.024   5.8251 0.8654556 8.162243 
1 1 1    4    0   23 o   31.716   3.2669   32.609   4.1325   30.822   5.0608 1.787361 6.533710 
1 1 1    4    0   24 o   73.433   3.4740   69.658   4.1340   77.209   5.5842 -7.550629 6.947902 
1 1 1    4    0   25 o   76.771   4.2318   76.771   4.2318  ?   ?       ?      ? 
1 1 1    4    0   26 o   25.419   4.1080   19.964   6.0725   30.874   5.5342 -10.90974 8.216022 
1 1 1    4    0   27 o   39.722   3.2883   41.584   4.1949   37.861   5.0650 3.723843 6.576585 
1 1 1    4    0   28 o   54.321   3.5969   37.244   5.6042   71.399   4.5104 -34.15475 7.193782 
1 1 1    4    0   29 o   19.099   4.6673   18.812   6.1190   19.386   7.0493 -0.5735989 9.334587 
1 1 1    4    0   30 o   43.895   3.8344   15.571   6.4403   72.219   4.1633 -56.64803 7.668813 
1 1 1    4    0   31 o   57.873   3.3222   56.269   4.1046   59.477   5.2250 -3.207848 6.644392 
1 1 1    4    0   32 o   30.246   5.3182   22.796   8.7972   37.696   5.9784 -14.89971 10.63638 
1 1 1    4    0   33 o   15.149   4.5627   9.2589   4.5563   21.039   7.9064 -11.78040 9.125336 
1 1 1    4    1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    3 o  218.736   7.5608  218.736   7.5608  ?   ?       ?      ? 
1 1 1    4    1    4 o  113.446   3.4072  112.627   4.7076  114.266   4.9268 -1.638977 6.814334 
1 1 1    4    1    5 o   95.478   2.9551   97.201   3.6554   93.755   4.6442 3.446335 5.910223 
1 1 1    4    1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    8 o  138.875   4.6422  160.281   6.2425  117.469   6.8725 42.81194 9.284387 
1 1 1    4    1    9 o  163.229   4.8045  166.186   6.9515  160.273   6.6341 5.912354 9.609059 
1 1 1    4    1   10 o  463.222   15.902  461.778   22.406  464.666   22.573 -2.888062 31.80486 
1 1 1    4    1   11 o  141.625   4.2366  148.110   5.6745  135.140   6.2925 12.96988 8.473223 
1 1 1    4    1   12 o  120.131   3.7757  118.400   5.1770  121.863   5.4974 -3.462563 7.551327 
1 1 1    4    1   13 o  113.788   5.8923   51.663   10.426  175.913   5.4924 -124.2490 11.78459 
1 1 1    4    1   14 o  108.924   3.2333  106.061   4.8518  111.787   4.2752 -5.725487 6.466667 
1 1 1    4    1   15 o  134.558   4.2896  109.372   6.5307  159.744   5.5636 -50.37197 8.579283 
1 1 1    4    1   16 o  255.967   10.212  255.967   10.212  ?   ?       ?      ? 
1 1 1    4    1   17 o   76.026   2.3797   72.151   3.3759   79.901   3.3550 -7.750275 4.759497 
1 1 1    4    1   18 o  157.988   4.6304  162.533   5.7958  153.442   7.2229 9.091293 9.260772 
1 1 1    4    1   19 o   98.568   2.8438   92.870   4.0848  104.267   3.9577 -11.39629 5.687617 
1 1 1    4    1   20 o   96.611   2.9052   96.185   4.4116   97.038   3.7814 -0.8530731 5.810467 
1 1 1    4    1   21 o   15.329   4.0149   13.835   5.3932   16.824   5.9490 -2.989283 8.029726 
1 1 1    4    1   22 o   57.067   2.6311   55.040   3.5560   59.094   3.8790 -4.054024 5.262288 
1 1 1    4    1   23 o   51.345   3.9255   24.700   6.5121   77.991   4.3852 -53.29152 7.850953 
1 1 1    4    1   24 o   15.889   4.2361   15.635   5.8997   16.143   6.0803 -0.5081291 8.472107 
1 1 1    4    1   25 o   92.564   3.0798   89.326   4.9667   95.801   3.6433 -6.474915 6.159679 
1 1 1    4    1   26 o   53.137   3.0404   43.956   3.9133   62.317   4.6543 -18.36110 6.080826 
1 1 1    4    1   27 o   23.593   4.2922   23.385   5.5842   23.801   6.5198 -0.4160061 8.584367 
1 1 1    4    1   28 o   20.122   4.6422   16.383   6.0883   23.862   7.0096 -7.478645 9.284492 
1 1 1    4    1   29 o   54.162   3.1988   48.070   4.1709   60.255   4.8510 -12.18535 6.397572 
1 1 1    4    1   30 o   50.445   3.2491   47.652   4.1086   53.238   5.0344 -5.586102 6.498102 
1 1 1    4    1   31 o   23.973   3.9488   12.768   5.5526   35.177   5.6162 -22.40870 7.897639 
1 1 1    4    1   32 o   23.326   4.7227   24.458   5.8999   22.193   7.3763 2.265064 9.445498 
1 1 1    4    1   33 o   15.901   4.5795   15.530   6.0940   16.272   6.8376 -0.7413797 9.159098 
1 1 1    4    2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    4 o  100.156   2.9881  104.023   3.7102   96.288   4.6850 7.735321 5.976206 
1 1 1    4    2    5 o  274.761   14.893  274.761   14.893  ?   ?       ?      ? 
1 1 1    4    2    6 o  155.952   5.7404  155.952   5.7404  ?   ?       ?      ? 
1 1 1    4    2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    8 o  170.601   4.6075  172.051   6.3899  169.152   6.6397 2.899338 9.214964 
1 1 1    4    2    9 o   74.778   2.3598   73.369   3.5533   76.187   3.1061 -2.818573 4.719524 
1 1 1    4    2   10 o   46.326   1.8508   41.020   2.5045   51.633   2.7257 -10.61278 3.701584 
1 1 1    4    2   11 o   58.517   1.9191   57.823   2.7009   59.210   2.7270 -1.387249 3.838180 
1 1 1    4    2   12 o  402.834   17.964  402.834   17.964  ?   ?       ?      ? 
1 1 1    4    2   13 o  176.396   7.1874  176.396   7.1874  ?   ?       ?      ? 
1 1 1    4    2   14 o  180.562   5.2113  187.282   6.9329  173.842   7.7825 13.43954 10.42265 
1 1 1    4    2   15 f   29.254   2.9420   33.144   4.7091   25.364   3.5278 7.779905 5.883960 
1 1 1    4    2   16 o  190.292   5.6947  155.824   8.8494  224.760   7.1699 -68.93604 11.38940 
1 1 1    4    2   17 o  140.940   4.2979  138.677   6.1259  143.204   6.0301 -4.526459 8.595882 
1 1 1    4    2   18 o   94.592   2.8701   94.152   4.2283   95.032   3.8822 -0.8803101 5.740190 
1 1 1    4    2   19 f   66.135   2.9251   40.485   4.8305   91.785   3.3001 -51.29998 5.850184 
1 1 1    4    2   20 o   73.600   2.4997   72.932   3.5033   74.269   3.5667 -1.337418 4.999416 
1 1 1    4    2   21 o  112.042   3.6988  116.151   4.6179  107.933   5.7792 8.217644 7.397563 
1 1 1    4    2   22 o   18.361   4.0367   14.330   5.5728   22.392   5.8415 -8.061559 8.073400 
1 1 1    4    2   23 o   91.504   4.4699   91.504   4.4699  ?   ?       ?      ? 
1 1 1    4    2   24 o   72.566   3.1988   73.900   4.1059   71.233   4.9061 2.666580 6.397528 
1 1 1    4    2   25 o   25.333   3.9970   16.592   5.9731   34.074   5.3128 -17.48122 7.993992 
1 1 1    4    2   26 o   32.171   3.7492   24.780   5.5956   39.562   4.9914 -14.78188 7.498312 
1 1 1    4    2   27 o   19.163   4.2982   16.695   6.0159   21.630   6.1406 -4.934582 8.596437 
1 1 1    4    2   28 o   77.507   3.8316   73.431   4.9362   81.583   5.8615 -8.152649 7.663133 
1 1 1    4    2   29 o   23.936   3.8576   12.365   5.4286   35.508   5.4821 -23.14287 7.715125 
1 1 1    4    2   30 o   13.931   4.2621   11.357   5.1079   16.505   6.8244 -5.147994 8.524240 
1 1 1    4    2   31 o   30.012   4.2863   29.987   4.8582   30.037   7.0632 -0.5034637E-01 8.572657 
1 1 1    4    2   32 o   41.533   4.2012   40.231   6.0918   42.835   5.7871 -2.604881 8.402414 
1 1 1    4    2   33 o   19.525   4.6253   13.881   5.8778   25.170   7.1431 -11.28894 9.250506 
1 1 1    4    3    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3    1 o  117.807   3.6642  110.613   4.6800  125.000   5.6395 -14.38715 7.328498 
1 1 1    4    3    2 o   76.848   2.2361   79.377   2.9067   74.319   3.3989 5.057762 4.472288 
1 1 1    4    3    3 o   58.844   2.8653   58.844   2.8653  ?   ?       ?      ? 
1 1 1    4    3    4 o  195.031   7.7545  ?   ?   195.031   7.7545      ?      ? 
1 1 1    4    3    5 o   85.226   3.0535   58.936   4.8886  111.517   3.6603 -52.58064 6.107035 
1 1 1    4    3    6 o  170.655   6.5735  170.655   6.5735  ?   ?       ?      ? 
1 1 1    4    3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3    8 f  121.325   6.5711  190.591   4.4209   52.059   12.376 138.5315 13.14228 
1 1 1    4    3    9 o  106.064   6.5333   35.106   12.271  177.022   4.4890 -141.9161 13.06667 
1 1 1    4    3   10 o  218.449   6.2418  221.596   9.3873  215.302   8.2292 6.294586 12.48362 
1 1 1    4    3   11 o  241.098   6.5395  249.721   9.1549  232.476   9.3406 17.24564 13.07899 
1 1 1    4    3   12 o  155.130   4.4743  160.541   6.0932  149.718   6.5538 10.82329 8.948693 
1 1 1    4    3   13 o  234.048   6.7420  223.475   9.5390  244.621   9.5303 -21.14609 13.48404 
1 1 1    4    3   14 o  191.643   5.4752  197.600   7.6450  185.686   7.8400 11.91429 10.95046 
1 1 1    4    3   15 o   95.581   3.3244  100.606   4.2222   90.557   5.1361 10.04839 6.648793 
1 1 1    4    3   16 o  130.995   3.7859  134.303   4.8678  127.688   5.7998 6.614281 7.571813 
1 1 1    4    3   17 o  191.032   5.9131  194.667   8.8895  187.396   7.7997 7.271225 11.82616 
1 1 1    4    3   18 o   71.400   4.6222   21.850   8.3031  120.950   4.0642 -99.09959 9.244426 
1 1 1    4    3   19 o   52.030   3.5994   24.631   6.0655   79.428   3.8774 -54.79652 7.198894 
1 1 1    4    3   20 o  119.391   4.2012   94.925   6.3724  143.857   5.4765 -48.93199 8.402350 
1 1 1    4    3   21 f  142.025   4.6567  145.145   6.1037  138.905   7.0345 6.239807 9.313432 
1 1 1    4    3   22 o  174.616   6.1776  180.902   7.6828  168.329   9.6761 12.57373 12.35525 
1 1 1    4    3   23 o   70.083   3.0176   70.461   3.8671   69.706   4.6335 0.7551727 6.035208 
1 1 1    4    3   24 o   19.943   4.6666   17.192   6.8661   22.693   6.3219 -5.500303 9.333237 
1 1 1    4    3   25 o   41.764   3.8197   15.489   6.2196   68.039   4.4359 -52.55011 7.639395 
1 1 1    4    3   26 o   28.444   3.9830   27.503   5.3914   29.386   5.8642 -1.883322 7.965961 
1 1 1    4    3   27 o   50.527   3.2147   47.693   3.9231   53.361   5.0939 -5.668468 6.429463 
1 1 1    4    3   28 o   70.441   4.4410   70.441   4.4410  ?   ?       ?      ? 
1 1 1    4    3   29 o   25.493   4.5836   22.396   6.1899   28.590   6.7617 -6.194372 9.167108 
1 1 1    4    3   30 o   13.250   4.1423   12.918   5.5830   13.583   6.1209 -0.6652775 8.284653 
1 1 1    4    3   31 o   17.442   5.3550   12.588   5.5259   22.296   9.1743 -9.707814 10.71003 
1 1 1    4    3   32 o   18.108   4.5373   18.257   6.1077   17.958   6.7115 0.2994633 9.074571 
1 1 1    4    3   33 f   39.330   3.6021   38.824   4.8730   39.835   5.3061 -1.011246 7.204235 
1 1 1    4    3   34 o   19.251   4.6245   23.304   6.6191   15.199   6.4601 8.105191 9.249067 
1 1 1    4    4    0 o   72.805   2.0597   70.949   2.7161   74.662   3.0972 -3.712265 4.119399 
1 1 1    4    4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4    2 o   72.438   2.3004   83.698   2.9562   61.177   3.5254 22.52114 4.600777 
1 1 1    4    4    3 o  133.827   5.5430  ?   ?   133.827   5.5430      ?      ? 
1 1 1    4    4    4 o   25.745   1.2863   25.235   1.7430   26.254   1.8921 -1.019283 2.572583 
1 1 1    4    4    5 o   19.272   1.6664   6.9561   2.7648   31.589   1.8610 -24.63258 3.332748 
1 1 1    4    4    6 o   14.880   2.4787   14.880   2.4787  ?   ?       ?      ? 
1 1 1    4    4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4    9 o  265.577   7.6599  222.285   12.635  308.868   8.6639 -86.58304 15.31979 
1 1 1    4    4   10 o  227.591   8.1129  ?   ?   227.591   8.1129      ?      ? 
1 1 1    4    4   11 o   65.294   4.2542   18.343   7.3813  112.245   4.2321 -93.90136 8.508422 
1 1 1    4    4   12 o  196.101   5.4307  196.836   7.5293  195.366   7.8282 1.469788 10.86148 
1 1 1    4    4   13 o   44.908   3.2648   17.546   6.0298   72.270   2.5052 -54.72454 6.529510 
1 1 1    4    4   14 o   66.575   2.4242   79.763   2.9672   53.387   3.8345 26.37643 4.848472 
1 1 1    4    4   15 o  158.009   5.1032  172.049   7.1231  143.969   7.3098 28.08037 10.20641 
1 1 1    4    4   16 o  148.575   4.6173  151.407   6.1072  145.742   6.9267 5.664963 9.234516 
1 1 1    4    4   17 o   40.052   3.8433   40.052   3.8433  ?   ?       ?      ? 
1 1 1    4    4   18 o  167.193   9.1208   74.600   16.719  259.787   7.2964 -185.1866 18.24161 
1 1 1    4    4   19 o   39.023   2.8524   12.105   5.1450   65.942   2.4646 -53.83754 5.704892 
1 1 1    4    4   20 o   55.602   3.8309   17.479   6.8042   93.726   3.5222 -76.24770 7.661839 
1 1 1    4    4   21 o   16.401   3.4907   10.686   4.7740   22.116   5.0939 -11.43004 6.981372 
1 1 1    4    4   22 o   80.423   5.5114   27.024   9.4538  133.822   5.6682 -106.7981 11.02282 
1 1 1    4    4   23 o   22.972   5.8839   22.972   5.8839  ?   ?       ?      ? 
1 1 1    4    4   24 o   16.643   4.0011   11.192   5.0716   22.094   6.1899 -10.90265 8.002266 
1 1 1    4    4   25 o   49.984   4.7200   49.984   4.7200  ?   ?       ?      ? 
1 1 1    4    4   26 o   30.734   3.9401   22.298   6.1821   39.170   4.8868 -16.87179 7.880282 
1 1 1    4    4   27 o   13.360   3.9583   16.453   6.1927   10.266   4.9317 6.187129 7.916552 
1 1 1    4    4   28 o   81.095   4.6299   81.095   4.6299  ?   ?       ?      ? 
1 1 1    4    4   29 o   38.243   3.5060   41.352   4.3078   35.133   5.5328 6.218369 7.012071 
1 1 1    4    4   30 o   31.498   4.0022   26.126   6.3958   36.870   4.8128 -10.74362 8.004389 
1 1 1    4    4   31 o   57.365   3.0313   58.112   4.0540   56.617   4.5077 1.495499 6.062528 
1 1 1    4    4   32 o   30.722   3.9941   19.738   6.7257   41.706   4.3100 -21.96825 7.988144 
1 1 1    4    4   33 o   13.822   4.2367   13.674   5.8774   13.970   6.1037 -0.2951555 8.473470 
1 1 1    4    4   34 o   17.011   4.6275   14.015   5.8544   20.006   7.1680 -5.990250 9.254961 
1 1 1    4    5    0 o  239.904   8.4125  239.904   8.4125  ?   ?       ?      ? 
1 1 1    4    5    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5    2 o  237.015   8.4340  237.015   8.4340  ?   ?       ?      ? 
1 1 1    4    5    3 o  242.104   10.329  242.104   10.329  ?   ?       ?      ? 
1 1 1    4    5    4 o  188.444   6.9544  188.444   6.9544  ?   ?       ?      ? 
1 1 1    4    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5    6 o   19.696   2.2371   19.696   2.2371  ?   ?       ?      ? 
1 1 1    4    5    7 o  152.416   5.8849  152.416   5.8849  ?   ?       ?      ? 
1 1 1    4    5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5    9 o  163.386   5.9026  227.648   5.8731   99.123   10.241 128.5250 11.80525 
1 1 1    4    5   10 o  117.837   7.2347   35.754   13.470  199.919   5.2833 -164.1650 14.46946 
1 1 1    4    5   11 o   16.897   2.0880   7.8434   3.4226   25.950   2.3927 -18.10660 4.176003 
1 1 1    4    5   12 o   63.404   3.2361  ?   ?    63.404   3.2361      ?      ? 
1 1 1    4    5   13 o  150.624   4.3447  146.890   6.2643  154.357   6.0220 -7.466690 8.689445 
1 1 1    4    5   14 o  141.778   5.7310  182.022   8.4468  101.534   7.7478 80.48860 11.46193 
1 1 1    4    5   15 o  141.491   4.1946  131.245   6.1158  151.737   5.7423 -20.49210 8.389103 
1 1 1    4    5   16 o   33.411   2.5683   9.8178   4.4650   57.004   2.5394 -47.18581 5.136597 
1 1 1    4    5   17 o  131.338   3.9867  136.819   5.4271  125.857   5.8414 10.96198 7.973454 
1 1 1    4    5   18 o  118.723   4.0334   97.192   6.5612  140.254   4.6931 -43.06194 8.066832 
1 1 1    4    5   19 o   55.260   3.5624   14.881   6.3724   95.639   3.1867 -80.75757 7.124816 
1 1 1    4    5   20 o  159.311   5.0705  162.419   7.4391  156.202   6.8919 6.216858 10.14093 
1 1 1    4    5   21 o  205.795   6.4351  205.987   8.8684  205.602   9.3269 0.3841553 12.87014 
1 1 1    4    5   22 o   19.357   3.6773   26.668   5.1236   12.047   5.2764 14.62045 7.354682 
1 1 1    4    5   23 o  102.341   3.7335  100.690   4.6376  103.993   5.8523 -3.303398 7.467048 
1 1 1    4    5   24 o   54.699   2.8266   51.944   3.6433   57.453   4.3226 -5.508797 5.653171 
1 1 1    4    5   25 o   59.718   2.6161   53.299   4.0497   66.137   3.3129 -12.83777 5.232195 
1 1 1    4    5   26 o   48.714   4.0964   48.714   4.0964  ?   ?       ?      ? 
1 1 1    4    5   27 o   24.455   4.1683   25.390   5.4097   23.519   6.3431 1.870508 8.336685 
1 1 1    4    5   28 o   44.701   3.3714   46.324   4.1415   43.077   5.3211 3.247440 6.742877 
1 1 1    4    5   29 o   19.204   4.6562   16.170   6.1504   22.239   6.9923 -6.069220 9.312331 
1 1 1    4    5   30 o   38.548   3.4843   41.479   4.5667   35.616   5.2638 5.863388 6.968648 
1 1 1    4    5   31 o   50.005   2.9594   47.406   4.1550   52.605   4.2151 -5.198750 5.918714 
1 1 1    4    5   32 o   35.131   4.7449   38.330   4.8031   31.931   8.1846 6.398565 9.489871 
1 1 1    4    5   33 o   12.121   3.8857   11.556   5.2849   12.685   5.6977 -1.128850 7.771341 
1 1 1    4    5   34 o   14.239   4.3831   14.624   6.1919   13.854   6.2053 0.7700720 8.766134 
1 1 1    4    6    0 o  142.297   2.9003  133.641   4.0706  150.952   4.1325 -17.31036 5.800688 
1 1 1    4    6    1 o  109.933   2.9700  124.678   2.9791   95.189   5.1389 29.48847 5.939947 
1 1 1    4    6    2 o  116.532   4.5975  116.532   4.5975  ?   ?       ?      ? 
1 1 1    4    6    3 o  175.971   6.3296  175.971   6.3296  ?   ?       ?      ? 
1 1 1    4    6    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6    5 o  142.101   5.3719  142.101   5.3719  ?   ?       ?      ? 
1 1 1    4    6    6 o   32.324   2.4584   13.789   3.9931   50.860   2.8690 -37.07103 4.916884 
1 1 1    4    6    7 o  180.526   7.0116  180.526   7.0116  ?   ?       ?      ? 
1 1 1    4    6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6    9 o  135.456   8.6770   37.438   15.312  233.473   8.1664 -196.0346 17.35394 
1 1 1    4    6   10 o  152.405   4.4103  146.791   6.3113  158.019   6.1621 -11.22836 8.820660 
1 1 1    4    6   11 o  125.227   8.5252   33.533   13.988  216.921   9.7501 -183.3882 17.05033 
1 1 1    4    6   12 o  248.990   6.6454  249.778   9.4223  248.202   9.3737 1.576477 13.29081 
1 1 1    4    6   13 o   61.194   2.1430   61.948   3.0283   60.441   3.0331 1.506584 4.286072 
1 1 1    4    6   14 o  224.287   9.8052  313.777   12.672  134.798   14.966 178.9784 19.61032 
1 1 1    4    6   15 o  118.576   7.3149   35.648   13.529  201.503   5.5687 -165.8547 14.62984 
1 1 1    4    6   16 o  113.036   4.2842  153.476   4.8849   72.596   7.0394 80.88024 8.568300 
1 1 1    4    6   17 o   81.782   2.9423   81.921   4.5484   81.642   3.7338 0.2789230 5.884700 
1 1 1    4    6   18 o   70.426   2.4300   65.713   3.3847   75.140   3.4876 -9.426682 4.859939 
1 1 1    4    6   19 o   64.413   4.1941   18.644   7.5583  110.183   3.6377 -91.53867 8.388169 
1 1 1    4    6   20 o  134.165   4.0929  143.449   5.2914  124.881   6.2457 18.56752 8.185806 
1 1 1    4    6   21 o  146.176   5.2486  122.679   7.3461  169.673   7.4983 -46.99351 10.49713 
1 1 1    4    6   22 o   78.250   5.8125   26.676   9.4551  129.825   6.7633 -103.1493 11.62499 
1 1 1    4    6   23 o   42.581   3.0628   41.950   4.5301   43.212   4.1231 -1.261944 6.125523 
1 1 1    4    6   24 o  105.982   4.0019  107.446   5.1521  104.518   6.1251 2.928276 8.003839 
1 1 1    4    6   25 o   68.027   4.0486   68.027   4.0486  ?   ?       ?      ? 
1 1 1    4    6   26 o  122.038   5.1282  123.047   6.4996  121.030   7.9340 2.017464 10.25637 
1 1 1    4    6   27 o   44.359   3.4479   35.511   4.9989   53.207   4.7499 -17.69647 6.895723 
1 1 1    4    6   28 o   28.291   3.8387   14.282   5.9003   42.300   4.9120 -28.01779 7.677310 
1 1 1    4    6   29 o   42.667   4.2601   19.637   6.9967   65.698   4.8619 -46.06077 8.520106 
1 1 1    4    6   30 o   44.817   3.9935   18.133   6.7794   71.501   4.2229 -53.36810 7.987075 
1 1 1    4    6   31 o   23.296   4.2643   16.779   6.3938   29.812   5.6441 -13.03310 8.528605 
1 1 1    4    6   32 o   18.450   4.6371   18.020   6.8292   18.879   6.2747 -0.8593578 9.274137 
1 1 1    4    6   33 o   18.358   4.4672   13.232   5.9449   23.483   6.6696 -10.25083 8.934482 
1 1 1    4    6   34 o   16.763   4.6134   14.749   6.2217   18.777   6.8135 -4.028641 9.226784 
1 1 1    4    7    0 o  281.106   10.355  281.106   10.355  ?   ?       ?      ? 
1 1 1    4    7    1 o  172.020   4.2608  168.461   4.7957  175.579   7.0442 -7.118164 8.521657 
1 1 1    4    7    2 o  135.482   3.3934  144.765   3.5891  126.200   5.7602 18.56516 6.786883 
1 1 1    4    7    3 f  142.745   3.9610  142.395   5.2796  143.096   5.9063 -0.7005463 7.921981 
1 1 1    4    7    4 o  285.535   12.684  285.535   12.684  ?   ?       ?      ? 
1 1 1    4    7    5 o   84.543   2.9002   89.986   3.6097   79.101   4.5403 10.88460 5.800426 
1 1 1    4    7    6 o   35.598   2.0275   35.598   2.0275  ?   ?       ?      ? 
1 1 1    4    7    7 o   23.891   2.2615   23.891   2.2615  ?   ?       ?      ? 
1 1 1    4    7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7   10 o  129.978   5.6185  129.978   5.6185  ?   ?       ?      ? 
1 1 1    4    7   11 o  269.672   7.5781  257.995   10.184  281.348   11.224 -23.35281 15.15613 
1 1 1    4    7   12 o   80.099   5.1845   24.119   9.3233  136.079   4.5381 -111.9594 10.36909 
1 1 1    4    7   13 o  137.522   4.2956  132.776   6.1232  142.268   6.0262 -9.491730 8.591177 
1 1 1    4    7   14 o  112.786   3.4804  115.276   4.6890  110.295   5.1445 4.981598 6.960796 
1 1 1    4    7   15 o   95.497   3.1676  116.230   3.9923   74.764   4.9189 41.46677 6.335146 
1 1 1    4    7   16 o  145.168   4.1100  145.471   5.4034  144.865   6.1944 0.6053925 8.219934 
1 1 1    4    7   17 o   81.166   5.5536   23.224   9.3104  139.109   6.0570 -115.8857 11.10724 
1 1 1    4    7   18 o  133.805   4.0680  131.599   5.4461  136.012   6.0445 -4.413010 8.136029 
1 1 1    4    7   19 o   39.777   2.5157   43.777   3.5774   35.777   3.5379 7.999729 5.031394 
1 1 1    4    7   20 o  164.381   5.5772  133.244   8.3638  195.518   7.3800 -62.27440 11.15431 
1 1 1    4    7   21 o   96.601   6.3482   26.034   10.923  167.167   6.4722 -141.1332 12.69632 
1 1 1    4    7   22 o   62.069   2.6608   61.540   3.5852   62.598   3.9326 -1.058052 5.321561 
1 1 1    4    7   23 o   63.216   4.8114   24.204   8.0790  102.228   5.2275 -78.02402 9.622790 
1 1 1    4    7   24 o   76.705   5.8703   23.201   9.3019  130.209   7.1636 -107.0079 11.74061 
1 1 1    4    7   25 o  136.588   5.2613  142.555   6.1679  130.622   8.5255 11.93312 10.52268 
1 1 1    4    7   26 o  151.722   6.3778  152.023   8.0667  151.420   9.8809 0.6034393 12.75554 
1 1 1    4    7   27 o   77.931   5.4071   45.651   7.2478  110.210   8.0261 -64.55980 10.81429 
1 1 1    4    7   28 o   33.578   3.9477   14.427   6.0455   52.730   5.0782 -38.30369 7.895334 
1 1 1    4    7   29 o   19.877   4.3603   15.001   6.0863   24.754   6.2454 -9.753317 8.720565 
1 1 1    4    7   30 o   37.603   3.2356   39.258   4.3508   35.947   4.7904 3.311092 6.471249 
1 1 1    4    7   31 f   28.325   4.5709   27.541   6.4503   29.109   6.4782 -1.568237 9.141797 
1 1 1    4    7   32 o   25.812   4.5531   28.825   5.5499   22.800   7.2196 6.025196 9.106224 
1 1 1    4    7   33 o   38.839   3.8232   40.151   5.1551   37.528   5.6474 2.623001 7.646482 
1 1 1    4    7   34 f   14.019   4.2876   12.828   5.7411   15.209   6.3699 -2.380726 8.575259 
1 1 1    4    8    0 o  176.410   4.3770  177.593   4.8078  175.227   7.3155 2.366455 8.753939 
1 1 1    4    8    1 o   93.853   1.8927   92.118   2.7569   95.589   2.5940 -3.470787 3.785439 
1 1 1    4    8    2 o  117.093   3.1574  130.510   3.1106  103.675   5.4955 26.83518 6.314806 
1 1 1    4    8    3 o   48.632   1.4623   49.784   1.5778   47.481   2.4625 2.302753 2.924589 
1 1 1    4    8    4 o  165.113   6.8531  165.113   6.8531  ?   ?       ?      ? 
1 1 1    4    8    5 o  144.219   5.9819  144.219   5.9819  ?   ?       ?      ? 
1 1 1    4    8    6 o  118.819   3.7398  125.557   4.7130  112.082   5.8080 13.47527 7.479694 
1 1 1    4    8    7 o  130.620   4.4041  132.519   5.3197  128.720   7.0203 3.798965 8.808196 
1 1 1    4    8    8 o   39.120   2.3296   39.120   2.3296  ?   ?       ?      ? 
1 1 1    4    8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8   10 o  144.865   4.0952  154.703   5.4673  135.026   6.0984 19.67749 8.190333 
1 1 1    4    8   11 o  116.272   3.3598  125.597   4.4328  106.947   5.0501 18.65032 6.719597 
1 1 1    4    8   12 o  372.710   15.816  ?   ?   372.710   15.816      ?      ? 
1 1 1    4    8   13 o  273.057   8.0992  254.500   10.977  291.613   11.912 -37.11240 16.19831 
1 1 1    4    8   14 o   68.398   4.3701   68.398   4.3701  ?   ?       ?      ? 
1 1 1    4    8   15 o   19.789   2.7818   10.941   4.6219   28.637   3.0971 -17.69621 5.563632 
1 1 1    4    8   16 o   64.373   4.1078   16.437   7.1814  112.309   3.9905 -95.87181 8.215667 
1 1 1    4    8   17 o   26.324   2.9791   13.286   5.1307   39.361   3.0292 -26.07493 5.958212 
1 1 1    4    8   18 o   43.830   2.5001   28.585   4.0842   59.075   2.8845 -30.49047 5.000115 
1 1 1    4    8   19 o  175.952   5.2724  180.246   6.3007  171.659   8.4555 8.586761 10.54485 
1 1 1    4    8   20 o   58.087   4.1809   18.166   7.1096   98.009   4.4014 -79.84282 8.361735 
1 1 1    4    8   21 o   60.606   2.8986   55.892   4.2180   65.321   3.9771 -9.429104 5.797297 
1 1 1    4    8   22 o   52.280   3.7163   16.338   6.6771   88.222   3.2651 -71.88394 7.432686 
1 1 1    4    8   23 o   56.957   2.7270   54.434   3.7509   59.481   3.9593 -5.047352 5.453923 
1 1 1    4    8   24 o   60.675   4.5383   16.623   7.2316  104.727   5.4851 -88.10455 9.076520 
1 1 1    4    8   25 o   70.332   3.2902   69.048   4.1749   71.616   5.0863 -2.568390 6.580320 
1 1 1    4    8   26 o   63.629   3.4556   55.733   4.4191   71.526   5.3139 -15.79262 6.911283 
1 1 1    4    8   27 o   13.571   5.7131   13.571   5.7131  ?   ?       ?      ? 
1 1 1    4    8   28 o   53.163   3.6125   57.330   4.5920   48.996   5.5781 8.333908 7.225081 
1 1 1    4    8   29 o   58.443   3.3560   59.828   4.1812   57.058   5.2507 2.769569 6.712071 
1 1 1    4    8   30 o   52.879   3.2017   53.412   4.0985   52.347   4.9199 1.064659 6.403383 
1 1 1    4    8   31 o   15.441   4.5163   14.135   6.0307   16.747   6.7244 -2.611520 9.032579 
1 1 1    4    8   32 o   22.808   3.6450   10.712   5.0557   34.903   5.2520 -24.19035 7.289983 
1 1 1    4    8   33 f   15.104   4.4999   14.366   6.1260   15.842   6.5930 -1.475806 8.999741 
1 1 1    4    8   34 o   29.313   4.3744   13.661   5.9581   44.965   6.4065 -31.30332 8.748800 
1 1 1    4    8   35 f   28.642   5.3558   31.589   6.9977   25.695   8.1100 5.893385 10.71165 
1 1 1    4    9    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9    1 o   90.310   2.0727   87.549   2.4997   93.072   3.3070 -5.523720 4.145398 
1 1 1    4    9    2 o  101.135   1.9578  102.785   2.8619   99.485   2.6722 3.300316 3.915502 
1 1 1    4    9    3 o  336.210   10.425  336.210   10.425  ?   ?       ?      ? 
1 1 1    4    9    4 o  390.233   21.942  390.233   21.942  ?   ?       ?      ? 
1 1 1    4    9    5 o   91.822   2.8887   98.860   3.7397   84.785   4.4036 14.07491 5.777302 
1 1 1    4    9    6 o  132.801   3.6156  132.889   5.2510  132.712   4.9717 0.1766663 7.231264 
1 1 1    4    9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9    8 o  292.305   11.395  ?   ?   292.305   11.395      ?      ? 
1 1 1    4    9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9   10 o  158.395   6.1004  158.395   6.1004  ?   ?       ?      ? 
1 1 1    4    9   11 o  106.337   4.0343   69.102   6.6599  143.572   4.5552 -74.47046 8.068682 
1 1 1    4    9   12 o   17.322   2.8949   13.417   4.3215   21.227   3.8531 -7.809450 5.789855 
1 1 1    4    9   13 o  103.167   3.3982  103.602   4.4622  102.732   5.1264 0.8704453 6.796431 
1 1 1    4    9   14 o   16.713   3.2919   17.353   4.6357   16.072   4.6752 1.280811 6.583899 
1 1 1    4    9   15 o   19.656   2.5916   9.8627   4.2775   29.450   2.9272 -19.58739 5.183197 
1 1 1    4    9   16 o   99.289   6.4815   28.860   11.546  169.718   5.8936 -140.8586 12.96294 
1 1 1    4    9   17 o   32.021   2.9198   17.564   5.2404   46.478   2.5766 -28.91427 5.839579 
1 1 1    4    9   18 o   83.014   5.4467   23.351   9.5849  142.677   5.1762 -119.3253 10.89331 
1 1 1    4    9   19 o   73.301   5.1574   27.194   8.8438  119.408   5.3086 -92.21384 10.31473 
1 1 1    4    9   20 o   53.617   2.3050   62.107   2.9030   45.127   3.5812 16.97982 4.609990 
1 1 1    4    9   21 o  127.997   4.6393  130.967   5.4081  125.027   7.5396 5.940208 9.278672 
1 1 1    4    9   22 o   76.681   5.7662   24.010   9.2388  129.351   6.9022 -105.3411 11.53237 
1 1 1    4    9   23 f   20.784   4.1227   16.114   5.9270   25.454   5.7321 -9.340096 8.245333 
1 1 1    4    9   24 o   23.890   6.4326   23.890   6.4326  ?   ?       ?      ? 
1 1 1    4    9   25 o  157.875   6.2691  151.622   7.9689  164.129   9.6802 -12.50720 12.53830 
1 1 1    4    9   26 o   29.510   3.8948   15.380   6.0183   43.640   4.9455 -28.25970 7.789584 
1 1 1    4    9   27 o   30.977   3.6075   10.905   5.0512   51.049   5.1520 -40.14446 7.215065 
1 1 1    4    9   28 o   52.511   3.4603   51.930   4.0430   53.091   5.6169 -1.161118 6.920598 
1 1 1    4    9   29 o   32.454   4.0306   18.904   6.4691   46.003   4.8098 -27.09926 8.061199 
1 1 1    4    9   30 o   14.273   4.3077   14.062   5.8897   14.485   6.2878 -0.4226570 8.615377 
1 1 1    4    9   31 o   29.151   5.3161   31.483   8.1428   26.820   6.8364 4.662830 10.63213 
1 1 1    4    9   32 o   41.187   3.6231   44.926   4.5594   37.448   5.6320 7.478172 7.246205 
1 1 1    4    9   33 o   15.435   4.3843   11.812   5.4434   19.058   6.8744 -7.246050 8.768592 
1 1 1    4    9   34 f   27.562   4.3403   18.277   6.8221   36.847   5.3676 -18.56935 8.680530 
1 1 1    4    9   35 o   22.405   4.7861   19.691   6.8823   25.119   6.6530 -5.428637 9.572292 
1 1 1    4   10    0 o  204.316   4.8767  208.629   5.1115  200.003   8.3066 8.625137 9.753339 
1 1 1    4   10    1 o   72.193   1.7594   71.286   2.1096   73.100   2.8163 -1.813583 3.518765 
1 1 1    4   10    2 o   48.594   1.1217   47.734   1.5862   49.454   1.5864 -1.719688 2.243394 
1 1 1    4   10    3 o  252.933   6.7597  254.136   9.8278  251.731   9.2837 2.404419 13.51934 
1 1 1    4   10    4 o  291.667   7.4444  291.667   7.4444  ?   ?       ?      ? 
1 1 1    4   10    5 o  170.977   4.7731  194.678   4.4704  147.275   8.4348 47.40350 9.546206 
1 1 1    4   10    6 o  370.457   19.411  370.457   19.411  ?   ?       ?      ? 
1 1 1    4   10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10    8 o   73.185   2.8883   57.465   4.0339   88.905   4.1347 -31.44031 5.776501 
1 1 1    4   10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   10   11 o  262.105   7.9540  280.273   12.319  243.937   10.065 36.33661 15.90809 
1 1 1    4   10   12 o  177.941   5.1989  213.734   6.9207  142.148   7.7601 71.58504 10.39785 
1 1 1    4   10   13 o  209.617   5.7940  210.682   7.9279  208.552   8.4515 2.129990 11.58790 
1 1 1    4   10   14 o  184.197   5.5330  160.671   8.2427  207.724   7.3834 -47.05270 11.06599 
1 1 1    4   10   15 o   52.246   3.4551   13.394   5.9598   91.098   3.4973 -77.70461 6.910183 
1 1 1    4   10   16 o  154.108   5.0897  200.124   6.2203  108.092   8.0578 92.03207 10.17941 
1 1 1    4   10   17 o   92.076   2.8875   91.003   4.1308   93.149   4.0357 -2.146393 5.774930 
1 1 1    4   10   18 o   49.195   2.3591   61.213   3.1318   37.178   3.5290 24.03517 4.718214 
1 1 1    4   10   19 o   80.063   2.6723   80.872   3.8072   79.253   3.7511 1.618896 5.344648 
1 1 1    4   10   20 o  112.696   3.6551  111.228   4.7767  114.165   5.5339 -2.937477 7.310298 
1 1 1    4   10   21 o   51.354   3.8810   18.595   7.0554   84.114   3.2354 -65.51906 7.761902 
1 1 1    4   10   22 o   54.677   3.3336   35.454   5.4999   73.900   3.7688 -38.44625 6.667269 
1 1 1    4   10   23 o   80.227   4.1427   80.227   4.1427  ?   ?       ?      ? 
1 1 1    4   10   24 o   23.536   6.3239   23.536   6.3239  ?   ?       ?      ? 
1 1 1    4   10   25 f   53.340   3.0512   53.598   3.6768   53.082   4.8703 0.5159836 6.102391 
1 1 1    4   10   26 o   19.223   4.6500   16.848   6.2614   21.597   6.8765 -4.749126 9.300089 
1 1 1    4   10   27 o   21.161   4.5363   22.429   5.8960   19.892   6.8956 2.536924 9.072598 
1 1 1    4   10   28 o   32.165   4.0302   17.135   6.3836   47.195   4.9213 -30.06057 8.060358 
1 1 1    4   10   29 o   22.428   4.3457   15.241   6.0037   29.615   6.2847 -14.37416 8.691480 
1 1 1    4   10   30 o   29.474   4.1841   29.631   5.4828   29.317   6.3217 0.3134136 8.368121 
1 1 1    4   10   31 o   19.481   4.1563   12.931   5.6549   26.031   6.0926 -13.10006 8.312508 
1 1 1    4   10   32 o   25.584   4.0860   15.571   6.1970   35.597   5.3272 -20.02653 8.172051 
1 1 1    4   10   33 o   51.045   4.0898   53.389   6.6835   48.701   4.7158 4.687687 8.179701 
1 1 1    4   10   34 o   40.623   4.1480   38.116   6.2572   43.130   5.4471 -5.014206 8.296016 
1 1 1    4   10   35 o   13.972   4.3567   13.081   5.9368   14.862   6.3780 -1.780625 8.713409 
1 1 1    4   11    0 o  206.559   5.0516  206.834   5.5016  206.284   8.4739 0.5494690 10.10323 
1 1 1    4   11    1 o  310.213   7.6055  305.358   9.1499  315.069   12.151 -9.710968 15.21110 
1 1 1    4   11    2 o  305.159   7.0261  283.297   8.8427  327.020   10.921 -43.72256 14.05214 
1 1 1    4   11    3 o  111.090   2.1261  110.767   2.8649  111.413   3.1423 -0.6458130 4.252282 
1 1 1    4   11    4 o  188.227   5.3692  190.010   5.1595  186.444   9.4177 3.566284 10.73840 
1 1 1    4   11    5 o  275.332   7.3530  275.332   7.3530  ?   ?       ?      ? 
1 1 1    4   11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11    7 o  234.447   7.3878  234.447   7.3878  ?   ?       ?      ? 
1 1 1    4   11    8 o  131.681   3.9670  134.056   5.3933  129.306   5.8189 4.750381 7.933963 
1 1 1    4   11    9 o  142.198   5.7377  142.198   5.7377  ?   ?       ?      ? 
1 1 1    4   11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11   11 o  208.606   13.763   77.682   24.898  339.529   11.736 -261.8469 27.52577 
1 1 1    4   11   12 o  119.374   5.0459  ?   ?   119.374   5.0459      ?      ? 
1 1 1    4   11   13 o  110.146   3.4318  106.618   5.0434  113.674   4.6554 -7.056305 6.863613 
1 1 1    4   11   14 o  141.515   4.3575  140.494   6.3984  142.536   5.9169 -2.042038 8.714954 
1 1 1    4   11   15 o  125.468   4.1423  123.756   5.7431  127.180   5.9710 -3.424057 8.284673 
1 1 1    4   11   16 o  111.063   7.0405   44.573   12.801  177.553   5.8668 -132.9799 14.08094 
1 1 1    4   11   17 o   44.608   3.0868   12.664   5.5259   76.552   2.7525 -63.88884 6.173528 
1 1 1    4   11   18 o   65.364   2.5706   66.253   3.5572   64.475   3.7118 1.778008 5.141150 
1 1 1    4   11   19 f  106.851   4.0664  111.888   5.7337  101.813   5.7679 10.07507 8.132869 
1 1 1    4   11   20 o   72.371   4.6185   19.039   8.2690  125.703   4.1166 -106.6633 9.237035 
1 1 1    4   11   21 o   96.775   6.7964   27.720   11.433  165.830   7.3527 -138.1099 13.59287 
1 1 1    4   11   22 o   98.145   4.6055   69.332   6.6266  126.958   6.3977 -57.62655 9.211010 
1 1 1    4   11   23 o  158.862   6.2252  158.348   8.0454  159.376   9.5018 -1.028122 12.45046 
1 1 1    4   11   24 o   70.287   5.6003   19.864   8.4543  120.710   7.3469 -100.8465 11.20053 
1 1 1    4   11   25 o   75.856   4.3708   75.856   4.3708  ?   ?       ?      ? 
1 1 1    4   11   26 o   61.079   3.3761   55.466   4.2644   66.692   5.2352 -11.22555 6.752166 
1 1 1    4   11   27 f   16.819   4.2377   12.919   5.8665   20.720   6.1168 -7.801428 8.475355 
1 1 1    4   11   28 o   12.886   5.7966   12.886   5.7966  ?   ?       ?      ? 
1 1 1    4   11   29 o   42.929   3.0538   42.692   4.2386   43.166   4.3973 -0.4742317 6.107523 
1 1 1    4   11   30 f   19.904   4.2866   14.114   5.7381   25.694   6.3698 -11.57994 8.573256 
1 1 1    4   11   31 o   76.629   3.2786   73.665   4.7012   79.593   4.5712 -5.928001 6.557188 
1 1 1    4   11   32 o   30.606   4.0204   24.225   6.5183   36.987   4.7080 -12.76180 8.040792 
1 1 1    4   11   33 o   18.150   4.2697   11.174   5.2233   25.125   6.7556 -13.95098 8.539349 
1 1 1    4   11   34 o   26.088   3.8469   14.308   5.8488   37.868   4.9988 -23.55989 7.693877 
1 1 1    4   11   35 o   23.279   4.9932   27.067   6.9077   19.491   7.2119 7.575586 9.986339 
1 1 1    4   12    0 o  250.181   5.4775  241.080   6.4100  259.282   8.8839 -18.20206 10.95498 
1 1 1    4   12    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12    2 o  461.859   13.475  461.859   13.475  ?   ?       ?      ? 
1 1 1    4   12    3 o  243.011   5.0494  242.398   6.8992  243.623   7.3746 -1.224945 10.09873 
1 1 1    4   12    4 o  451.482   18.451  ?   ?   451.482   18.451      ?      ? 
1 1 1    4   12    5 o  187.707   4.7723  180.532   5.5705  194.882   7.7504 -14.35037 9.544577 
1 1 1    4   12    6 o   87.530   2.7155   95.491   2.6459   79.568   4.7428 15.92257 5.430933 
1 1 1    4   12    7 o  120.582   3.0094  119.802   3.6212  121.362   4.8074 -1.560013 6.018699 
1 1 1    4   12    8 o   73.780   2.1341   75.137   2.2087   72.423   3.6522 2.713936 4.268177 
1 1 1    4   12    9 o  201.195   8.0146  201.195   8.0146  ?   ?       ?      ? 
1 1 1    4   12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12   11 o  251.764   6.6801  249.953   9.8682  253.576   9.0062 -3.622620 13.36010 
1 1 1    4   12   12 o   67.956   2.2070   67.328   3.1823   68.584   3.0587 -1.255814 4.413930 
1 1 1    4   12   13 o  113.503   3.3456  113.258   4.7572  113.748   4.7053 -0.4899750 6.691113 
1 1 1    4   12   14 o   42.618   2.3327   27.198   3.9931   58.038   2.4125 -30.84044 4.665352 
1 1 1    4   12   15 o   40.025   2.0897   46.590   2.6224   33.460   3.2543 13.13015 4.179466 
1 1 1    4   12   16 o   64.601   2.1973   61.708   3.2304   67.495   2.9793 -5.786930 4.394527 
1 1 1    4   12   17 o   66.073   4.5315   23.389   8.1884  108.757   3.8844 -85.36871 9.062989 
1 1 1    4   12   18 o   52.055   3.8509   17.069   6.6819   87.041   3.8302 -69.97191 7.701776 
1 1 1    4   12   19 o   24.483   2.8375   10.263   4.6064   38.703   3.3147 -28.43962 5.675024 
1 1 1    4   12   20 o   19.024   3.7985   13.700   5.3811   24.348   5.3627 -10.64818 7.597067 
1 1 1    4   12   21 o   53.360   4.0558   16.596   6.9152   90.124   4.2402 -73.52834 8.111651 
1 1 1    4   12   22 o   44.231   4.0222   18.549   6.7947   69.914   4.3063 -51.36534 8.044349 
1 1 1    4   12   23 o   92.967   4.5776   92.967   4.5776  ?   ?       ?      ? 
1 1 1    4   12   24 o  123.851   5.0411  127.092   6.0230  120.609   8.0853 6.482697 10.08215 
1 1 1    4   12   25 o  109.979   8.3894   31.618   13.315  188.340   10.209 -156.7216 16.77872 
1 1 1    4   12   26 o   26.171   4.3330   26.610   5.7870   25.733   6.4506 0.8775730 8.666037 
1 1 1    4   12   27 o   29.789   3.9439   14.636   6.2579   44.942   4.8017 -30.30581 7.887868 
1 1 1    4   12   28 o   16.468   4.5184   16.033   6.3358   16.903   6.4437 -0.8699532 9.036777 
1 1 1    4   12   29 o   26.342   4.0424   15.688   6.5284   36.995   4.7689 -21.30713 8.084707 
1 1 1    4   12   30 o   25.597   3.8944   25.802   5.2895   25.392   5.7172 0.4105244 7.788776 
1 1 1    4   12   31 o   40.829   3.4536   12.658   5.7622   68.999   3.8086 -56.34113 6.907129 
1 1 1    4   12   32 o   43.866   3.2298   43.916   4.6355   43.815   4.4986 0.1003990 6.459508 
1 1 1    4   12   33 o   34.018   4.0607   31.457   6.0730   36.580   5.3923 -5.122688 8.121402 
1 1 1    4   12   34 o   16.395   4.4184   14.341   5.9435   18.449   6.5394 -4.107235 8.836771 
1 1 1    4   13    0 o  147.400   4.1279  143.742   4.4332  151.058   6.9645 -7.316498 8.255798 
1 1 1    4   13    1 o  129.253   3.3487  127.661   3.6534  130.846   5.6131 -3.184143 6.697387 
1 1 1    4   13    2 o  226.131   5.6437  231.245   6.5867  221.018   9.1664 10.22737 11.28748 
1 1 1    4   13    3 o  232.922   6.0896  225.562   7.0123  240.282   9.9579 -14.71947 12.17920 
1 1 1    4   13    4 o  166.146   3.2061  164.321   4.4198  167.971   4.6456 -3.650681 6.412232 
1 1 1    4   13    5 o  205.610   5.7994  216.729   5.8461  194.491   10.018 22.23798 11.59883 
1 1 1    4   13    6 o  111.581   2.8789  110.790   3.1614  112.373   4.8122 -1.582687 5.757708 
1 1 1    4   13    7 o  148.267   4.0320  152.776   4.2841  143.758   6.8318 9.018250 8.063909 
1 1 1    4   13    8 o   53.471   1.6520   49.984   2.1592   56.958   2.5009 -6.973835 3.304013 
1 1 1    4   13    9 o  130.123   3.9279  130.086   5.1547  130.161   5.9282 -0.7464600E-01 7.855843 
1 1 1    4   13   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   13   12 o  167.265   4.7692  164.931   7.0260  169.598   6.4512 -4.666473 9.538438 
1 1 1    4   13   13 o   97.310   2.7494   98.873   3.8026   95.747   3.9720 3.126236 5.498746 
1 1 1    4   13   14 o   71.622   4.2820   34.606   7.6837  108.638   3.7822 -74.03199 8.564089 
1 1 1    4   13   15 o   79.231   2.3813   79.923   3.2516   78.539   3.4798 1.383621 4.762558 
1 1 1    4   13   16 o  217.947   6.4227  194.191   9.5957  241.703   8.5396 -47.51196 12.84535 
1 1 1    4   13   17 o   76.227   5.0457   22.701   9.1497  129.753   4.2569 -107.0525 10.09147 
1 1 1    4   13   18 o  128.780   3.9864  129.471   4.8400  128.090   6.3355 1.380920 7.972754 
1 1 1    4   13   19 o   97.696   3.1985   96.863   4.2818   98.528   4.7526 -1.665222 6.396943 
1 1 1    4   13   20 o  127.343   4.0992  125.604   5.3154  129.083   6.2418 -3.478798 8.198433 
1 1 1    4   13   21 o   49.687   2.6750   46.155   3.5965   53.218   3.9608 -7.063179 5.350018 
1 1 1    4   13   22 o   75.883   5.6415   21.183   9.0092  130.583   6.7926 -109.3993 11.28302 
1 1 1    4   13   23 o   45.420   3.5609   13.086   5.9251   77.754   3.9515 -64.66801 7.121840 
1 1 1    4   13   24 o  191.649   8.4072  141.166   12.137  242.132   11.637 -100.9660 16.81448 
1 1 1    4   13   25 o   47.198   3.3171   49.814   3.9238   44.583   5.3495 5.230099 6.634250 
1 1 1    4   13   26 o   36.976   3.6718   12.296   5.6251   61.656   4.7207 -49.36076 7.343508 
1 1 1    4   13   27 o   72.202   4.4078   72.202   4.4078  ?   ?       ?      ? 
1 1 1    4   13   28 o   27.886   3.8691   18.038   6.7296   37.733   3.8199 -19.69528 7.738148 
1 1 1    4   13   29 o   35.273   4.1825   21.405   7.0425   49.141   4.5142 -27.73623 8.365048 
1 1 1    4   13   30 f   26.697   3.6700   11.606   5.5462   41.787   4.8077 -30.18142 7.339899 
1 1 1    4   13   31 o   36.695   3.9560   31.676   6.4145   41.714   4.6319 -10.03811 7.912019 
1 1 1    4   13   32 o   19.356   3.9355   11.121   5.0989   27.590   5.9961 -16.46946 7.870946 
1 1 1    4   13   33 o   25.801   4.3783   25.222   6.2625   26.379   6.1202 -1.156948 8.756507 
1 1 1    4   13   34 o   13.868   4.1603   12.564   5.4654   15.173   6.2739 -2.608913 8.320599 
1 1 1    4   14    0 o   62.741   1.7473   61.191   2.0686   64.291   2.8165 -3.099258 3.494546 
1 1 1    4   14    1 o  104.542   2.9253  105.768   2.9836  103.317   5.0328 2.450760 5.850701 
1 1 1    4   14    2 o  180.103   4.7242  174.159   5.2011  186.048   7.8880 -11.88878 9.448439 
1 1 1    4   14    3 o  147.080   3.6918  137.850   4.0896  156.311   6.1475 -18.46187 7.383512 
1 1 1    4   14    4 o  195.603   5.3986  192.500   5.4322  198.706   9.3311 -6.205948 10.79712 
1 1 1    4   14    5 o   52.312   1.3171   51.381   1.9519   53.243   1.7688 -1.861256 2.634114 
1 1 1    4   14    6 o  142.411   3.5168  142.063   3.8666  142.759   5.8754 -0.6959076 7.033538 
1 1 1    4   14    7 o  124.615   3.1411  124.750   3.4994  124.479   5.2172 0.2706985 6.282129 
1 1 1    4   14    8 o  124.123   3.3667  122.772   3.5192  125.475   5.7404 -2.702309 6.733311 
1 1 1    4   14    9 o   26.131   1.9245   24.528   2.6843   27.735   2.7584 -3.206688 3.848965 
1 1 1    4   14   10 o  169.699   5.3306  169.699   5.3306  ?   ?       ?      ? 
1 1 1    4   14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   14   12 o   55.616   2.1417   54.520   3.2570   56.713   2.7819 -2.192852 4.283311 
1 1 1    4   14   13 o   46.054   1.9165   44.838   2.8182   47.270   2.5981 -2.431671 3.833061 
1 1 1    4   14   14 o   65.984   2.4104   69.016   3.3484   62.952   3.4681 6.063911 4.820742 
1 1 1    4   14   15 o   79.385   2.3350   84.903   3.3026   73.867   3.3018 11.03543 4.670050 
1 1 1    4   14   16 o   60.462   4.3892   19.732   7.6878  101.192   4.2377 -81.46000 8.778364 
1 1 1    4   14   17 o   36.828   2.3598   39.953   3.2361   33.703   3.4354 6.250004 4.719540 
1 1 1    4   14   18 o  105.966   3.5010  106.452   4.4344  105.479   5.4188 0.9723511 7.001932 
1 1 1    4   14   19 o   73.369   2.8266   71.012   3.6321   75.727   4.3320 -4.714752 5.653170 
1 1 1    4   14   20 o  144.746   5.0250  133.100   6.7555  156.393   7.4408 -23.29250 10.05000 
1 1 1    4   14   21 f  197.009   7.1675  186.344   9.0780  207.675   11.094 -21.33087 14.33493 
1 1 1    4   14   22 f  114.398   4.8766  114.398   4.8766  ?   ?       ?      ? 
1 1 1    4   14   23 o   61.576   2.9544   65.442   3.6105   57.709   4.6775 7.732323 5.908866 
1 1 1    4   14   24 o  164.199   6.2063  163.221   8.8425  165.177   8.7110 -1.956207 12.41251 
1 1 1    4   14   25 o   17.501   6.4704   17.501   6.4704  ?   ?       ?      ? 
1 1 1    4   14   26 o   60.660   3.0568   57.936   4.2408   63.385   4.4036 -5.449688 6.113639 
1 1 1    4   14   27 o   43.181   3.6577   41.204   5.3223   45.158   5.0188 -3.954266 7.315412 
1 1 1    4   14   28 f   45.186   4.2795   21.267   7.3886   69.104   4.3202 -47.83762 8.558971 
1 1 1    4   14   29 o   46.466   3.4611   46.672   5.0022   46.260   4.7849 0.4125862 6.922279 
1 1 1    4   14   30 o   28.144   4.4419   13.981   6.1848   42.307   6.3775 -28.32600 8.883893 
1 1 1    4   14   31 o   14.792   4.4661   14.373   6.3357   15.212   6.2962 -0.8387127 8.932174 
1 1 1    4   14   32 o   17.986   4.8884   18.812   7.2059   17.160   6.6076 1.651972 9.776769 
1 1 1    4   14   33 o   14.422   4.8376   17.592   8.1086   11.253   5.2782 6.338820 9.675146 
1 1 1    4   14   34 o   13.032   4.0613   11.310   5.2137   14.753   6.2285 -3.443021 8.122637 
1 1 1    4   15    0 o  134.145   3.2526  134.289   3.9442  134.001   5.1730 0.2885284 6.505104 
1 1 1    4   15    1 o  116.591   2.7290  117.142   3.1258  116.041   4.4742 1.099998 5.457953 
1 1 1    4   15    2 o  107.895   2.4604  109.499   2.9896  106.292   3.9085 3.206757 4.920761 
1 1 1    4   15    3 o  102.300   2.8140  102.722   2.6784  101.879   4.9498 0.8431473 5.628043 
1 1 1    4   15    4 o  236.519   6.4460  234.610   6.0924  238.428   11.362 -3.818817 12.89195 
1 1 1    4   15    5 o  301.148   8.5299  299.077   8.9070  303.220   14.550 -4.143768 17.05988 
1 1 1    4   15    6 o  202.659   5.0861  210.711   6.0162  194.607   8.2024 16.10374 10.17224 
1 1 1    4   15    7 o  182.488   4.4858  180.647   5.4595  184.330   7.1193 -3.682220 8.971608 
1 1 1    4   15    8 o  121.119   2.7810  118.566   3.8594  123.672   4.0050 -5.105446 5.561981 
1 1 1    4   15    9 o  192.550   5.0730  196.623   5.7703  188.476   8.3453 8.146790 10.14594 
1 1 1    4   15   10 o  179.694   4.2889  179.375   4.7814  180.013   7.1216 -0.6380005 8.577768 
1 1 1    4   15   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   15   12 o   88.533   3.1556   69.897   5.0472  107.170   3.7891 -37.27212 6.311172 
1 1 1    4   15   13 o   61.178   2.1351   59.719   3.1538   62.636   2.8789 -2.917233 4.270238 
1 1 1    4   15   14 o   23.781   2.8257   16.252   4.7445   31.309   3.0706 -15.05644 5.651480 
1 1 1    4   15   15 o  111.728   3.4465  111.790   4.3539  111.666   5.3438 0.1240234 6.892961 
1 1 1    4   15   16 o   79.559   2.6162   78.391   3.4842   80.727   3.9037 -2.335556 5.232413 
1 1 1    4   15   17 o   39.166   3.2051   22.887   5.8564   55.444   2.6062 -32.55656 6.410148 
1 1 1    4   15   18 f   35.231   3.4882   14.926   5.9730   55.537   3.6047 -40.61166 6.976412 
1 1 1    4   15   19 o  113.617   3.5791  109.490   4.8589  117.745   5.2564 -8.255203 7.158144 
1 1 1    4   15   20 o  167.737   5.7222  170.604   6.6098  164.869   9.3425 5.735458 11.44433 
1 1 1    4   15   21 o   21.051   4.2178   22.973   5.8534   19.128   6.0743 3.845732 8.435650 
1 1 1    4   15   22 o   42.953   3.8401   15.290   6.3160   70.616   4.3696 -55.32633 7.680168 
1 1 1    4   15   23 o   67.491   5.9866   20.438   8.5330  114.544   8.3990 -94.10622 11.97315 
1 1 1    4   15   24 o   20.949   6.5911   20.949   6.5911  ?   ?       ?      ? 
1 1 1    4   15   25 o   69.258   3.2602   67.404   4.1973   71.112   4.9898 -3.708015 6.520348 
1 1 1    4   15   26 o   89.421   4.5465   89.421   4.5465  ?   ?       ?      ? 
1 1 1    4   15   27 o   49.522   4.4589   16.982   7.0596   82.063   5.4489 -65.08160 8.917896 
1 1 1    4   15   28 o   53.359   3.9307   60.565   4.0294   46.152   6.7503 14.41303 7.861470 
1 1 1    4   15   29 o   43.783   4.0602   18.401   7.1708   69.166   3.8107 -50.76527 8.120493 
1 1 1    4   15   30 o   23.904   4.4186   17.013   6.8019   30.795   5.6420 -13.78139 8.837255 
1 1 1    4   15   31 o   35.035   6.0669   33.973   11.050   36.098   5.0134 -2.125740 12.13373 
1 1 1    4   15   32 o   22.851   4.9521   21.224   7.1709   24.477   6.8315 -3.253376 9.904157 
1 1 1    4   15   33 o   24.129   4.1784   14.420   6.5269   33.839   5.2186 -19.41897 8.356707 
1 1 1    4   15   34 o   14.805   4.5295   14.450   6.5120   15.160   6.2976 -0.7100124 9.059044 
1 1 1    4   16    0 f   94.791   2.7248   94.372   2.7084   95.209   4.7289 -0.8364716 5.449625 
1 1 1    4   16    1 o  110.137   3.0742  111.454   3.1286  108.821   5.2929 2.632828 6.148464 
1 1 1    4   16    2 o  213.396   5.2273  195.300   5.9356  231.492   8.6062 -36.19167 10.45455 
1 1 1    4   16    3 o   89.034   2.4806   87.334   2.4736   90.733   4.3006 -3.398964 4.961252 
1 1 1    4   16    4 o  145.552   3.2892  144.940   3.8901  146.164   5.3049 -1.224350 6.578358 
1 1 1    4   16    5 o   57.253   1.8865   54.961   1.8815   59.545   3.2703 -4.583923 3.772935 
1 1 1    4   16    6 o   78.127   2.3148   78.953   2.2733   77.300   4.0331 1.652710 4.629684 
1 1 1    4   16    7 o   78.344   1.9462   76.835   2.4701   79.853   3.0082 -3.018082 3.892429 
1 1 1    4   16    8 o   90.671   2.3110   92.108   2.8116   89.234   3.6685 2.873985 4.621984 
1 1 1    4   16    9 o  119.981   2.8792  118.530   3.3348  121.432   4.6946 -2.902191 5.758452 
1 1 1    4   16   10 o  187.588   4.9267  188.770   5.8547  186.405   7.9253 2.365051 9.853324 
1 1 1    4   16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   16   13 o  149.455   4.1701  158.477   4.5216  140.433   7.0081 18.04366 8.340195 
1 1 1    4   16   14 o   53.184   2.0937   55.590   2.1617   50.778   3.5862 4.812202 4.187368 
1 1 1    4   16   15 o  153.616   4.5388  150.956   5.9981  156.275   6.8137 -5.318970 9.077699 
1 1 1    4   16   16 o   69.539   2.5153   66.392   3.5128   72.685   3.6010 -6.292885 5.030572 
1 1 1    4   16   17 o  121.057   3.9865  121.714   5.0423  120.400   6.1761 1.313377 7.973059 
1 1 1    4   16   18 o   72.726   3.8377   46.363   5.8980   99.089   4.9119 -52.72575 7.675443 
1 1 1    4   16   19 o  116.840   8.1461   39.501   14.685  194.179   7.0555 -154.6776 16.29224 
1 1 1    4   16   20 o   63.236   4.6302   19.457   8.0402  107.015   4.5946 -87.55803 9.260423 
1 1 1    4   16   21 o   55.313   4.4802   19.158   7.5341   91.467   4.8503 -72.30807 8.960402 
1 1 1    4   16   22 o   29.639   3.3954   12.276   5.4631   47.001   4.0334 -34.72478 6.790703 
1 1 1    4   16   23 o   44.974   4.2043   44.974   4.2043  ?   ?       ?      ? 
1 1 1    4   16   24 o   58.083   3.0542   55.832   4.1674   60.334   4.4660 -4.502792 6.108427 
1 1 1    4   16   25 o   25.648   4.2968   24.759   6.2448   26.537   5.9037 -1.777929 8.593679 
1 1 1    4   16   26 o   19.711   4.6686   17.367   6.3481   22.055   6.8473 -4.688181 9.337210 
1 1 1    4   16   27 o   36.589   4.1711   19.666   6.8744   53.513   4.7261 -33.84734 8.342270 
1 1 1    4   16   28 o   48.258   3.1682   51.004   4.2637   45.511   4.6872 5.492931 6.336324 
1 1 1    4   16   29 o   23.251   4.2409   14.650   6.2446   31.852   5.7398 -17.20176 8.481791 
1 1 1    4   16   30 f   36.723   3.2940   33.374   4.9185   40.073   4.3830 -6.699348 6.588030 
1 1 1    4   16   31 o   17.354   4.7848   17.814   6.9973   16.894   6.5279 0.9201107 9.569566 
1 1 1    4   16   32 o   16.347   4.7481   15.249   6.6244   17.445   6.8042 -2.195471 9.496264 
1 1 1    4   16   33 o   25.462   4.2261   15.071   6.7887   35.853   5.0354 -20.78183 8.452295 
1 1 1    4   16   34 o   24.888   5.1055   20.466   7.8052   29.311   6.5836 -8.845829 10.21106 
1 1 1    4   17    0 o  132.562   3.5786  134.085   3.9509  131.040   5.9679 3.044693 7.157152 
1 1 1    4   17    1 o   64.219   1.9486   64.507   2.0926   63.932   3.2877 0.5747604 3.897207 
1 1 1    4   17    2 o   75.718   2.2429   75.693   2.3875   75.742   3.7977 -0.4893494E-01 4.485827 
1 1 1    4   17    3 o  134.555   3.7421  135.169   3.8912  133.942   6.3930 1.227036 7.484116 
1 1 1    4   17    4 o   76.268   2.1426   73.525   2.2552   79.010   3.6438 -5.485588 4.285219 
1 1 1    4   17    5 o   11.544   2.6993   12.698   3.5088   10.389   4.1028 2.309230 5.398582 
1 1 1    4   17    6 o   35.539   1.8948   34.271   2.0967   36.808   3.1567 -2.536346 3.789606 
1 1 1    4   17    7 o   86.581   2.3591   88.789   2.5738   84.373   3.9542 4.415825 4.718112 
1 1 1    4   17    8 f   35.078   1.5341   32.983   1.9513   37.172   2.3678 -4.188587 3.068245 
1 1 1    4   17    9 f   57.123   1.7828   55.857   2.1937   58.390   2.8110 -2.533165 3.565687 
1 1 1    4   17   10 o   72.386   2.1065   74.070   2.3304   70.702   3.5098 3.367867 4.213001 
1 1 1    4   17   11 o  141.924   4.4787  141.924   4.4787  ?   ?       ?      ? 
1 1 1    4   17   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   17   13 o   66.047   1.9651   65.707   2.2709   66.388   3.2077 -0.6804123 3.930227 
1 1 1    4   17   14 o   55.626   2.1208   53.947   3.1717   57.306   2.8164 -3.359314 4.241652 
1 1 1    4   17   15 o   84.740   2.4840   87.599   2.6657   81.882   4.1922 5.717163 4.967968 
1 1 1    4   17   16 o  109.150   3.3392  108.351   3.4200  109.950   5.7362 -1.598320 6.678376 
1 1 1    4   17   17 o  112.129   3.1315  107.640   4.6918  116.618   4.1487 -8.977921 6.262935 
1 1 1    4   17   18 o   95.011   3.9675   67.256   6.2820  122.766   4.8478 -55.50949 7.935038 
1 1 1    4   17   19 o   58.073   4.3627   27.773   7.5880   88.374   4.3077 -60.60065 8.725465 
1 1 1    4   17   20 o   33.755   3.6352   20.931   6.4255   46.578   3.4016 -25.64681 7.270343 
1 1 1    4   17   21 o   38.343   3.8810   19.754   6.5091   56.933   4.2284 -37.17887 7.761922 
1 1 1    4   17   22 o   56.778   4.1983   31.046   6.9618   82.509   4.6943 -51.46249 8.396617 
1 1 1    4   17   23 o   72.883   3.2788   64.871   4.6325   80.895   4.6412 -16.02448 6.557527 
1 1 1    4   17   24 o   49.974   3.1566   52.456   4.0615   47.492   4.8332 4.964008 6.313106 
1 1 1    4   17   25 o   39.760   3.2288   38.387   4.6213   41.133   4.5104 -2.745876 6.457519 
1 1 1    4   17   26 o   25.925   3.8988   13.203   5.7517   38.647   5.2649 -25.44408 7.797533 
1 1 1    4   17   27 o   23.958   4.1631   18.075   6.7157   29.842   4.9218 -11.76653 8.326161 
1 1 1    4   17   28 o   21.090   4.4162   23.816   6.5483   18.363   5.9271 5.452906 8.832346 
1 1 1    4   17   29 f   14.309   4.3085   13.832   6.1340   14.786   6.0520 -0.9542274 8.617034 
1 1 1    4   17   30 o   19.180   4.8557   20.335   6.9515   18.025   6.7813 2.309746 9.711322 
1 1 1    4   17   31 o   58.280   4.2312   54.341   7.2259   62.219   4.4043 -7.877983 8.462313 
1 1 1    4   17   32 o   19.067   4.5345   12.451   5.8379   25.682   6.9402 -13.23122 9.069039 
1 1 1    4   17   33 o   23.836   5.7456   21.896   9.7575   25.776   6.0695 -3.880199 11.49122 
1 1 1    4   18    0 o  144.565   3.6874  140.417   4.3281  148.712   5.9711 -8.295227 7.374749 
1 1 1    4   18    1 o   97.796   2.3082   97.980   2.7473   97.611   3.7100 0.3689728 4.616463 
1 1 1    4   18    2 o   70.705   2.1059   70.037   2.1739   71.373   3.6074 -1.335701 4.211768 
1 1 1    4   18    3 f   26.082   2.2518   25.543   2.3974   26.622   3.8125 -1.078684 4.503618 
1 1 1    4   18    4 o   92.048   2.3006   93.342   2.7206   90.755   3.7106 2.587112 4.601120 
1 1 1    4   18    5 o   81.726   2.2733   80.970   2.4311   82.482   3.8420 -1.511833 4.546513 
1 1 1    4   18    6 o  121.175   3.4412  119.834   3.7313  122.517   5.7831 -2.682343 6.882330 
1 1 1    4   18    7 o   61.852   2.0536   61.852   2.0536  ?   ?       ?      ? 
1 1 1    4   18    8 o   17.226   2.8950   17.734   3.6323   16.718   4.5089 1.016182 5.789963 
1 1 1    4   18    9 o  150.249   3.5958  147.486   4.1963  153.012   5.8404 -5.525314 7.191655 
1 1 1    4   18   10 o   37.135   1.9299   31.626   2.4756   42.645   2.9612 -11.01857 3.859703 
1 1 1    4   18   11 o  167.095   5.0078  172.748   5.1448  161.443   8.5931 11.30562 10.01551 
1 1 1    4   18   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   18   13 o   76.446   2.3700   75.864   3.5621   77.027   3.1272 -1.163460 4.739984 
1 1 1    4   18   14 o   77.247   2.3342   75.815   2.6928   78.679   3.8135 -2.863853 4.668408 
1 1 1    4   18   15 o   47.818   1.9443   45.896   2.3735   49.740   3.0801 -3.843468 3.888554 
1 1 1    4   18   16 o   94.636   2.7034   93.843   2.9754   95.429   4.5144 -1.586166 5.406774 
1 1 1    4   18   17 o  108.520   3.6521  104.530   5.3746  112.511   4.9462 -7.981171 7.304172 
1 1 1    4   18   18 o   90.400   3.0507   87.432   3.8256   93.368   4.7531 -5.935974 6.101405 
1 1 1    4   18   19 o   16.595   6.0602   16.595   6.0602  ?   ?       ?      ? 
1 1 1    4   18   20 o   86.902   6.1721   26.143   10.841  147.661   5.9032 -121.5181 12.34420 
1 1 1    4   18   21 o   42.503   3.9465   16.697   6.5575   68.309   4.3931 -51.61233 7.893082 
1 1 1    4   18   22 o   32.946   3.7551   17.208   6.4967   48.685   3.7677 -31.47706 7.510119 
1 1 1    4   18   23 o   74.827   3.7875   54.778   5.4543   94.876   5.2564 -40.09810 7.574944 
1 1 1    4   18   24 o   60.137   3.0554   63.832   3.9316   56.443   4.6780 7.389122 6.110760 
1 1 1    4   18   25 o   31.669   3.6010   29.978   5.6173   33.361   4.5072 -3.383463 7.202021 
1 1 1    4   18   26 o   46.537   3.8363   16.114   6.8383   76.960   3.4796 -60.84546 7.672647 
1 1 1    4   18   27 o   25.379   3.9755   14.087   6.1802   36.672   5.0023 -22.58559 7.950972 
1 1 1    4   18   28 o   71.138   3.2719   71.234   4.0006   71.042   5.1784 0.1923828 6.543733 
1 1 1    4   18   29 o   27.503   3.8758   14.734   6.3094   40.271   4.5034 -25.53765 7.751669 
1 1 1    4   18   30 o   28.631   3.7136   15.027   6.4237   42.235   3.7282 -27.20790 7.427210 
1 1 1    4   18   31 o   42.356   3.4104   45.772   4.7610   38.941   4.8841 6.830273 6.820726 
1 1 1    4   18   32 o   21.773   3.8631   13.012   5.8887   30.534   5.0017 -17.52231 7.726166 
1 1 1    4   18   33 o   43.645   4.0800   43.916   6.3722   43.373   5.0969 0.5427780 8.159904 
1 1 1    4   19    0 o   41.751   1.8041   41.252   2.0661   42.250   2.9580 -0.9984360 3.608145 
1 1 1    4   19    1 o   33.069   1.8735   33.142   2.1256   32.997   3.0858 0.1449776 3.747052 
1 1 1    4   19    2 o   34.850   1.9944   34.258   2.2366   35.441   3.3028 -1.183537 3.988851 
1 1 1    4   19    3 o   95.230   2.6120   92.627   3.0080   97.833   4.2712 -5.205803 5.224098 
1 1 1    4   19    4 o   20.443   2.9579   17.067   3.7823   23.820   4.5488 -6.752522 5.915836 
1 1 1    4   19    5 f  131.357   3.2209  132.144   3.9810  130.569   5.0644 1.574875 6.441791 
1 1 1    4   19    6 o  102.900   2.8920  103.500   3.1618  102.299   4.8433 1.201088 5.783991 
1 1 1    4   19    7 o  139.708   3.8644  139.708   3.8644  ?   ?       ?      ? 
1 1 1    4   19    8 o   17.624   3.7410   17.624   3.7410  ?   ?       ?      ? 
1 1 1    4   19    9 o  161.340   4.6010  164.340   4.8487  158.341   7.8209 5.999084 9.201967 
1 1 1    4   19   10 o   82.736   2.2851   76.885   2.7887   88.587   3.6208 -11.70164 4.570241 
1 1 1    4   19   11 o   83.963   2.3058   81.352   2.7982   86.574   3.6658 -5.221786 4.611668 
1 1 1    4   19   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   19   14 o   43.834   2.0321   43.701   2.2987   43.966   3.3517 -0.2650146 4.064250 
1 1 1    4   19   15 o  140.180   4.4068  138.452   6.2996  141.908   6.1638 -3.455246 8.813512 
1 1 1    4   19   16 o  141.308   3.8774  142.520   4.2335  140.096   6.4972 2.423660 7.754807 
1 1 1    4   19   17 o   32.533   2.5640   30.672   2.8910   34.393   4.2353 -3.720781 5.127925 
1 1 1    4   19   18 o   50.854   2.2467   52.288   2.3652   49.420   3.8205 2.868332 4.493403 
1 1 1    4   19   19 o   86.987   2.7982   83.782   3.1356   90.193   4.6355 -6.411469 5.596364 
1 1 1    4   19   20 f   53.977   2.2929   53.299   2.3217   54.654   3.9547 -1.354908 4.585863 
1 1 1    4   19   21 o   79.076   3.1235   79.161   3.7838   78.991   4.9707 0.1698608 6.247006 
1 1 1    4   19   22 o   44.053   3.8552   16.834   6.7815   71.272   3.6691 -54.43841 7.710458 
1 1 1    4   19   23 o   44.749   3.6610   14.195   6.2842   75.304   3.7578 -61.10895 7.322054 
1 1 1    4   19   24 o   18.625   4.2193   14.288   5.7982   22.961   6.1312 -8.673384 8.438699 
1 1 1    4   19   25 o   54.428   2.6724   53.481   3.9130   55.376   3.6409 -1.895111 5.344866 
1 1 1    4   19   26 o   60.036   2.9494   59.409   4.2885   60.663   4.0503 -1.254555 5.898771 
1 1 1    4   19   27 o   16.071   4.2452   13.494   5.9721   18.648   6.0348 -5.153483 8.490318 
1 1 1    4   19   28 o   14.551   4.2421   13.806   6.0198   15.297   5.9787 -1.490249 8.484262 
1 1 1    4   19   29 o   22.300   4.9027   23.549   7.0762   21.051   6.7877 2.497677 9.805362 
1 1 1    4   19   30 o   22.408   3.7334   12.152   5.6656   32.664   4.8635 -20.51243 7.466753 
1 1 1    4   19   31 o   24.805   4.8996   25.666   7.4886   23.945   6.3203 1.720858 9.799270 
1 1 1    4   19   32 o   14.696   4.3727   13.618   6.1365   15.775   6.2310 -2.157453 8.745360 
1 1 1    4   20    0 o   71.505   2.1729   69.111   2.5461   73.900   3.5219 -4.788574 4.345837 
1 1 1    4   20    1 o   87.082   2.5545   87.964   2.7687   86.200   4.2937 1.763496 5.108944 
1 1 1    4   20    2 o  107.646   2.9551  108.784   3.1990  106.509   4.9695 2.275276 5.910151 
1 1 1    4   20    3 o   84.366   2.4176   83.462   2.6113   85.269   4.0695 -1.807495 4.835284 
1 1 1    4   20    4 o   97.552   2.5146   96.610   2.8854   98.493   4.1191 -1.883240 5.029125 
1 1 1    4   20    5 f   89.773   2.4341   85.925   2.8959   93.620   3.9132 -7.695007 4.868220 
1 1 1    4   20    6 o   46.413   2.0492   47.327   2.2139   45.498   3.4489 1.829830 4.098303 
1 1 1    4   20    7 o   67.561   1.9922   67.182   2.4041   67.940   3.1773 -0.7584915 3.984307 
1 1 1    4   20    8 o  132.847   3.9206  132.847   3.9206  ?   ?       ?      ? 
1 1 1    4   20    9 o  133.487   4.1065  133.487   4.1065  ?   ?       ?      ? 
1 1 1    4   20   10 o   81.906   2.6823   82.208   3.6136   81.604   3.9650 0.6040878 5.364595 
1 1 1    4   20   11 o  116.033   3.0720  118.071   3.4740  113.995   5.0676 4.075455 6.144009 
1 1 1    4   20   12 o  121.805   3.6648  121.805   3.6648  ?   ?       ?      ? 
1 1 1    4   20   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   20   14 o   77.297   2.3606   75.333   2.6489   79.262   3.9079 -3.928780 4.721116 
1 1 1    4   20   15 o   94.523   2.6240   91.796   3.0509   97.250   4.2700 -5.453789 5.247972 
1 1 1    4   20   16 o   49.163   2.1575   51.564   2.3309   46.761   3.6312 4.802979 4.314934 
1 1 1    4   20   17 o   38.547   2.3781   38.899   2.6826   38.195   3.9274 0.7047424 4.756135 
1 1 1    4   20   18 o  137.539   3.9242  131.390   4.4789  143.689   6.4450 -12.29922 7.848435 
1 1 1    4   20   19 o   59.739   2.5145   63.072   2.3595   56.406   4.4411 6.665878 5.028981 
1 1 1    4   20   20 o   50.582   2.3594   48.734   2.3959   52.429   4.0654 -3.695316 4.718878 
1 1 1    4   20   21 o   63.412   2.4313   64.432   2.8002   62.392   3.9753 2.040276 4.862509 
1 1 1    4   20   22 o   15.090   3.8940   15.658   5.0334   14.521   5.9429 1.136133 7.788071 
1 1 1    4   20   23 o   38.948   3.1913   39.109   4.6086   38.787   4.4155 0.3217087 6.382513 
1 1 1    4   20   24 o   23.967   3.4242   12.439   5.5260   35.495   4.0452 -23.05655 6.848379 
1 1 1    4   20   25 o   30.150   3.7790   15.467   6.3736   44.833   4.0620 -29.36530 7.557938 
1 1 1    4   20   26 o   29.447   5.1837   27.691   5.8990   31.203   8.5256 -3.512733 10.36749 
1 1 1    4   20   27 o   26.978   4.6356   24.762   7.2198   29.194   5.8164 -4.431429 9.271276 
1 1 1    4   20   28 o   20.017   4.4837   16.631   6.7269   23.403   5.9299 -6.772039 8.967473 
1 1 1    4   20   29 o   21.975   4.6335   19.037   7.0503   24.914   6.0142 -5.877024 9.267001 
1 1 1    4   20   30 o   48.930   3.3554   49.247   4.8711   48.613   4.6161 0.6345291 6.710876 
1 1 1    4   20   31 o   11.470   3.7336   11.517   5.3964   11.423   5.1613 0.9494495E-01 7.467285 
1 1 1    4   20   32 o   35.367   4.5086   35.531   7.0791   35.202   5.5853 0.3288689 9.017161 
1 1 1    4   21    0 o   26.710   2.5707   26.230   2.9374   27.190   4.2196 -0.9600086 5.141325 
1 1 1    4   21    1 o   70.471   1.9876   64.835   2.4465   76.106   3.1331 -11.27094 3.975195 
1 1 1    4   21    2 o   53.715   1.9136   54.331   2.1129   53.098   3.1910 1.233456 3.827148 
1 1 1    4   21    3 o  115.671   3.0970  114.446   3.3888  116.896   5.1849 -2.450150 6.194088 
1 1 1    4   21    4 o   29.554   2.4211   29.233   2.6621   29.874   4.0448 -0.6413326 4.842267 
1 1 1    4   21    5 o   65.007   2.0027   64.746   2.2689   65.268   3.3009 -0.5224838 4.005500 
1 1 1    4   21    6 o  153.108   4.0339  147.798   4.9115  158.418   6.4006 -10.61980 8.067820 
1 1 1    4   21    7 o  137.462   3.3276  139.991   3.7256  134.932   5.5146 5.058685 6.655150 
1 1 1    4   21    8 o  139.615   4.2844  139.615   4.2844  ?   ?       ?      ? 
1 1 1    4   21    9 o   92.547   3.0871   92.547   3.0871  ?   ?       ?      ? 
1 1 1    4   21   10 o   61.834   2.3443   61.834   2.3443  ?   ?       ?      ? 
1 1 1    4   21   11 o   30.004   2.3452   29.803   2.8628   30.205   3.7154 -0.4025230 4.690422 
1 1 1    4   21   12 o   54.710   2.1993   61.653   2.2149   47.766   3.8002 13.88749 4.398551 
1 1 1    4   21   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   21   14 o   40.730   2.0763   40.237   2.4527   41.223   3.3508 -0.9862061 4.152586 
1 1 1    4   21   15 o   97.862   3.1991  107.274   3.0167   88.451   5.6423 18.82293 6.398140 
1 1 1    4   21   16 o   43.527   2.3155   42.041   2.6363   45.013   3.8075 -2.971817 4.631082 
1 1 1    4   21   17 o   58.825   2.3997   64.686   2.3032   52.964   4.2107 11.72192 4.799479 
1 1 1    4   21   18 o   69.315   2.2700   68.262   2.6424   70.369   3.6919 -2.107407 4.540042 
1 1 1    4   21   19 o   97.208   2.8973   94.676   3.1796   99.740   4.8444 -5.064140 5.794685 
1 1 1    4   21   20 o   65.755   1.8753   63.386   2.3809   68.124   2.8980 -4.737934 3.750614 
1 1 1    4   21   21 f   46.261   2.6102   46.995   3.9223   45.527   3.4451 1.468361 5.220484 
1 1 1    4   21   22 o   35.621   3.2771   24.041   5.4180   47.201   3.6881 -23.15997 6.554109 
1 1 1    4   21   23 o   18.482   4.1170   20.938   5.5163   16.025   6.1131 4.913403 8.234041 
1 1 1    4   21   24 o   24.125   3.8690   30.151   4.5617   18.098   6.2505 12.05318 7.738053 
1 1 1    4   21   25 o   18.435   5.1561   18.885   6.7442   17.986   7.8011 0.8987770 10.31220 
1 1 1    4   21   26 o   17.872   3.9432   11.277   5.3129   24.467   5.8283 -13.18942 7.886406 
1 1 1    4   21   27 o   17.005   4.4861   15.477   6.2950   18.533   6.3932 -3.056050 8.972247 
1 1 1    4   21   28 o   15.384   4.4028   16.660   6.4887   14.108   5.9527 2.551769 8.805552 
1 1 1    4   21   29 o   15.592   4.3228   13.484   5.9761   17.700   6.2476 -4.216253 8.645590 
1 1 1    4   21   30 o   15.264   4.2086   11.679   5.5289   18.848   6.3466 -7.169856 8.417121 
1 1 1    4   21   31 o   14.206   4.3005   14.772   6.3664   13.641   5.7834 1.131602 8.601099 
1 1 1    4   22    0 o   87.919   2.2502   89.650   2.7424   86.188   3.5683 3.462646 4.500378 
1 1 1    4   22    1 o   27.866   2.5682   27.192   3.0557   28.541   4.1284 -1.348856 5.136302 
1 1 1    4   22    2 o   52.537   1.9811   52.004   2.5206   53.069   3.0571 -1.064194 3.962223 
1 1 1    4   22    3 o  131.719   3.3182  132.632   3.7358  130.806   5.4850 1.826477 6.636330 
1 1 1    4   22    4 o   81.329   2.3486   80.925   2.6493   81.733   3.8789 -0.8078690 4.697236 
1 1 1    4   22    5 o   41.091   2.0719   42.893   2.2475   39.290   3.4813 3.602345 4.143773 
1 1 1    4   22    6 o   45.275   2.1489   47.852   2.2770   42.697   3.6450 5.154846 4.297729 
1 1 1    4   22    7 o   90.063   2.4486   91.272   3.0105   88.854   3.8625 2.417351 4.897172 
1 1 1    4   22    8 o  124.277   3.6376  124.277   3.6376  ?   ?       ?      ? 
1 1 1    4   22    9 o   15.383   4.4244   15.383   4.4244  ?   ?       ?      ? 
1 1 1    4   22   10 o  150.512   4.5351  150.512   4.5351  ?   ?       ?      ? 
1 1 1    4   22   11 o   78.113   2.6769   78.113   2.6769  ?   ?       ?      ? 
1 1 1    4   22   12 o   52.580   1.7483   52.959   2.2445   52.202   2.6811 0.7573128 3.496607 
1 1 1    4   22   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   22   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   22   15 o   72.488   1.9357   71.959   2.4228   73.017   3.0197 -1.058403 3.871481 
1 1 1    4   22   16 o   56.032   2.2185   57.402   2.5162   54.663   3.6544 2.739365 4.436909 
1 1 1    4   22   17 o   31.510   2.5110   31.887   2.8647   31.133   4.1248 0.7542133 5.022018 
1 1 1    4   22   18 o   56.079   2.2445   55.504   2.3706   56.653   3.8119 -1.148708 4.488916 
1 1 1    4   22   19 o   44.976   2.2709   42.661   3.0554   47.290   3.3605 -4.628242 4.541824 
1 1 1    4   22   20 o   15.423   3.9200   14.362   5.4073   16.484   5.6769 -2.121838 7.840032 
1 1 1    4   22   21 o   38.850   2.6738   38.332   3.4841   39.368   4.0569 -1.036457 5.347656 
1 1 1    4   22   22 o   22.053   3.9574   25.284   5.0196   18.822   6.1193 6.461245 7.914723 
1 1 1    4   22   23 o   52.302   2.7742   63.333   2.9631   41.271   4.6909 22.06174 5.548432 
1 1 1    4   22   24 f   71.210   2.8499   76.207   4.0488   66.213   4.0119 9.994171 5.699854 
1 1 1    4   22   25 o   14.250   4.1414   13.301   5.5569   15.200   6.1420 -1.898955 8.282753 
1 1 1    4   22   26 o   23.206   3.7716   27.310   4.0491   19.102   6.3643 8.208096 7.543165 
1 1 1    4   22   27 o   25.772   3.8264   27.761   4.4763   23.784   6.2071 3.976675 7.652815 
1 1 1    4   22   28 o   23.972   4.2149   15.840   6.6243   32.104   5.2133 -16.26382 8.429723 
1 1 1    4   22   29 o   15.074   4.4594   16.104   6.8519   14.044   5.7094 2.060511 8.918804 
1 1 1    4   22   30 o   16.435   5.0391   18.107   8.1782   14.763   5.8895 3.344103 10.07817 
1 1 1    4   22   31 o   12.052   3.8665   11.249   5.3220   12.855   5.6104 -1.605852 7.733044 
1 1 1    4   23    0 o   34.384   2.0932   32.526   2.6477   36.243   3.2428 -3.716640 4.186360 
1 1 1    4   23    1 o   18.749   3.1932   20.813   3.8684   16.686   5.0816 4.126415 6.386429 
1 1 1    4   23    2 o   32.873   2.5245   32.873   2.5245  ?   ?       ?      ? 
1 1 1    4   23    3 o   63.233   2.0185   60.137   2.5496   66.329   3.1300 -6.192837 4.036962 
1 1 1    4   23    4 o   43.669   2.0864   46.460   2.2990   40.879   3.4823 5.580364 4.172783 
1 1 1    4   23    5 o   82.910   2.4591   82.010   2.9214   83.811   3.9566 -1.801094 4.918265 
1 1 1    4   23    6 o  104.879   2.7430  107.332   3.4139  102.426   4.2944 4.905663 5.486073 
1 1 1    4   23    7 o   32.473   2.2814   30.830   2.9458   34.115   3.4845 -3.285183 4.562842 
1 1 1    4   23    8 o   27.021   3.2311   27.021   3.2311  ?   ?       ?      ? 
1 1 1    4   23    9 o   85.454   2.7930   85.454   2.7930  ?   ?       ?      ? 
1 1 1    4   23   10 o   44.013   2.2882   44.013   2.2882  ?   ?       ?      ? 
1 1 1    4   23   11 o   58.930   2.6748   58.930   2.6748  ?   ?       ?      ? 
1 1 1    4   23   12 o   76.754   2.6426   76.754   2.6426  ?   ?       ?      ? 
1 1 1    4   23   13 o   61.235   2.4735   61.235   2.4735  ?   ?       ?      ? 
1 1 1    4   23   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   23   15 o   29.208   2.2893   29.439   2.9802   28.977   3.4760 0.4617481 4.578622 
1 1 1    4   23   16 o   14.314   3.6466   13.982   4.9427   14.645   5.3627 -0.6631575 7.293111 
1 1 1    4   23   17 o   45.993   2.3491   48.666   2.9878   43.321   3.6258 5.345741 4.698213 
1 1 1    4   23   18 o   44.169   2.3625   42.170   3.2228   46.168   3.4553 -3.997498 4.724996 
1 1 1    4   23   19 o   69.558   2.7588   70.736   3.3920   68.380   4.3518 2.356819 5.517586 
1 1 1    4   23   20 o   32.999   2.6149   29.491   3.3685   36.508   4.0004 -7.017117 5.229706 
1 1 1    4   23   21 o   16.486   4.0574   15.298   5.5785   17.674   5.8933 -2.376407 8.114816 
1 1 1    4   23   22 o   16.776   4.1446   13.818   5.5469   19.733   6.1597 -5.915423 8.289183 
1 1 1    4   23   23 o   38.785   3.1474   39.742   4.5811   37.827   4.3171 1.914478 6.294773 
1 1 1    4   23   24 o   16.153   4.2433   14.665   5.8571   17.640   6.1413 -2.974460 8.486532 
1 1 1    4   23   25 o   16.774   4.2216   19.208   6.0749   14.339   5.8637 4.869050 8.443198 
1 1 1    4   23   26 o   13.796   3.8590   10.295   4.5856   17.298   6.2080 -7.002900 7.717973 
1 1 1    4   23   27 o   15.205   4.0016   12.492   5.0488   17.918   6.2097 -5.426638 8.003196 
1 1 1    4   23   28 o   29.328   3.8171   33.730   4.1705   24.927   6.3943 8.802658 7.634134 
1 1 1    4   23   29 o   28.895   4.3639   30.376   6.2827   27.413   6.0582 2.963251 8.727725 
1 1 1    4   23   30 o   25.165   4.0379   16.030   6.1839   34.300   5.1939 -18.27081 8.075724 
1 1 1    4   24    0 o   56.903   1.8842   55.996   2.1667   57.809   3.0834 -1.812904 3.768498 
1 1 1    4   24    1 o   23.252   2.8882   18.510   4.1598   27.994   4.0080 -9.483295 5.776489 
1 1 1    4   24    2 o   25.370   2.6578   24.585   3.2240   26.155   4.2262 -1.570744 5.315582 
1 1 1    4   24    3 o   12.707   3.5263   12.010   4.6384   13.404   5.3128 -1.394716 7.052691 
1 1 1    4   24    4 o   64.687   1.9611   59.538   2.5123   69.836   3.0121 -10.29775 3.922248 
1 1 1    4   24    5 o   35.674   2.1575   35.883   2.5186   35.465   3.5038 0.4177742 4.315048 
1 1 1    4   24    6 o   60.170   2.0245   57.517   2.5077   62.823   3.1789 -5.305840 4.048948 
1 1 1    4   24    7 o   42.200   2.0356   41.585   2.3905   42.816   3.2954 -1.230885 4.071158 
1 1 1    4   24    8 o   32.877   2.6160   32.877   2.6160  ?   ?       ?      ? 
1 1 1    4   24    9 o   69.361   2.4025   69.361   2.4025  ?   ?       ?      ? 
1 1 1    4   24   10 o   70.901   2.5890   70.901   2.5890  ?   ?       ?      ? 
1 1 1    4   24   11 o   69.291   2.5772   69.291   2.5772  ?   ?       ?      ? 
1 1 1    4   24   12 o   15.065   4.7726   15.065   4.7726  ?   ?       ?      ? 
1 1 1    4   24   13 o   14.863   5.2692   14.863   5.2692  ?   ?       ?      ? 
1 1 1    4   24   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   24   15 o   64.919   2.7441   63.361   2.8527   66.477   4.6885 -3.115162 5.488192 
1 1 1    4   24   16 o   59.754   2.0465   59.031   2.4418   60.477   3.2849 -1.445843 4.093013 
1 1 1    4   24   17 o   40.777   2.4200   42.993   3.1072   38.560   3.7110 4.432720 4.840025 
1 1 1    4   24   18 o   79.183   2.7581   81.705   3.1629   76.660   4.5193 5.045029 5.516111 
1 1 1    4   24   19 o   26.564   2.9941   24.772   3.7906   28.356   4.6358 -3.584122 5.988256 
1 1 1    4   24   20 o   48.754   2.1209   44.441   2.7444   53.066   3.2343 -8.624931 4.241747 
1 1 1    4   24   21 o   32.399   3.0024   34.579   3.6192   30.220   4.7915 4.358366 6.004795 
1 1 1    4   24   22 o   50.285   2.3398   50.103   3.1192   50.466   3.4885 -0.3623962 4.679635 
1 1 1    4   24   23 o   55.378   3.1032   53.876   5.3038   56.880   3.2233 -3.004021 6.206481 
1 1 1    4   24   24 o   55.736   2.5753   57.200   3.2922   54.272   3.9612 2.928253 5.150653 
1 1 1    4   24   25 o   29.763   3.5286   29.632   4.6147   29.894   5.3393 -0.2615719 7.057199 
1 1 1    4   24   26 o   13.524   3.8358   12.556   5.0679   14.492   5.7593 -1.935677 7.671586 
1 1 1    4   24   27 o   32.541   3.5466   34.333   3.4632   30.748   6.1904 3.584665 7.093249 
1 1 1    4   24   28 o   28.534   3.9828   32.595   4.5502   24.473   6.5381 8.122313 7.965624 
1 1 1    4   24   29 o   36.331   4.8264   26.704   6.7563   45.959   6.8942 -19.25509 9.652856 
1 1 1    4   25    0 o   31.803   3.7948   33.176   4.4249   30.430   6.1663 2.746658 7.589684 
1 1 1    4   25    1 o   49.770   2.0649   51.527   2.8188   48.013   3.0182 3.513912 4.129813 
1 1 1    4   25    2 o   29.574   3.4147   25.744   3.9912   33.404   5.5418 -7.659855 6.829469 
1 1 1    4   25    3 o   40.463   2.2074   39.488   3.1391   41.439   3.1044 -1.950596 4.414889 
1 1 1    4   25    4 f   45.503   2.7743   45.536   2.8435   45.469   4.7645 0.6676865E-01 5.548521 
1 1 1    4   25    5 o   40.518   3.1348   41.691   3.0811   39.345   5.4603 2.346294 6.269639 
1 1 1    4   25    6 o   62.691   2.1449   65.556   2.8405   59.826   3.2148 5.729454 4.289879 
1 1 1    4   25    7 f   71.122   3.1357   70.295   3.0713   71.949   5.4678 -1.654655 6.271340 
1 1 1    4   25    8 o   49.742   2.5001   49.742   2.5001  ?   ?       ?      ? 
1 1 1    4   25    9 o   53.625   2.4938   53.625   2.4938  ?   ?       ?      ? 
1 1 1    4   25   10 o   31.217   3.6033   31.217   3.6033  ?   ?       ?      ? 
1 1 1    4   25   11 o   40.534   3.1406   40.534   3.1406  ?   ?       ?      ? 
1 1 1    4   25   12 o   17.108   4.8773   17.108   4.8773  ?   ?       ?      ? 
1 1 1    4   25   13 o   11.323   4.8792   11.323   4.8792  ?   ?       ?      ? 
1 1 1    4   25   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   25   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   25   16 o   41.667   2.1984   38.832   2.7452   44.503   3.4346 -5.670597 4.396895 
1 1 1    4   25   17 o   16.816   4.3408   17.570   5.4832   16.062   6.7309 1.508873 8.681581 
1 1 1    4   25   18 o   25.558   3.5374   25.141   4.8200   25.975   5.1788 -0.8340473 7.074755 
1 1 1    4   25   19 o   63.501   2.5861   63.953   3.6492   63.048   3.6655 0.9052391 5.172289 
1 1 1    4   25   20 o   52.150   2.2557   47.733   2.8590   56.566   3.4898 -8.832645 4.511364 
1 1 1    4   25   21 o   16.808   4.1546   15.901   5.9122   17.715   5.8386 -1.814318 8.309225 
1 1 1    4   25   22 o   24.561   3.6646   32.519   4.0605   16.602   6.1015 15.91693 7.329125 
1 1 1    4   25   23 o   53.832   3.3520   53.640   5.6819   54.023   3.5579 -0.3821831 6.703954 
1 1 1    4   25   24 o   48.163   2.7508   50.426   3.4502   45.901   4.2853 4.525112 5.501602 
1 1 1    4   25   25 o   47.604   2.7852   46.190   3.8712   49.017   4.0054 -2.826717 5.570376 
1 1 1    4   25   26 o   15.068   4.0560   13.982   5.2708   16.154   6.1662 -2.172562 8.111910 
1 1 1    4   25   27 o   11.315   3.5570   9.7957   4.4830   12.834   5.5238 -3.038310 7.114088 
1 1 1    4   25   28 o   25.647   4.4219   17.832   6.3667   33.461   6.1381 -15.62902 8.843704 
1 1 1    4   26    0 o   19.124   3.8580   20.366   5.3178   17.882   5.5908 2.484024 7.715976 
1 1 1    4   26    1 o   24.326   4.0696   26.683   3.8631   21.969   7.1641 4.713722 8.139296 
1 1 1    4   26    2 o   26.315   3.9310   21.630   4.8913   30.999   6.1552 -9.369297 7.862002 
1 1 1    4   26    3 o   24.356   4.1643   23.789   4.5392   24.923   6.9830 -1.133604 8.328646 
1 1 1    4   26    4 o   30.537   2.6726   30.337   3.8802   30.737   3.6762 -0.3996296 5.345189 
1 1 1    4   26    5 o   52.997   2.9541   51.555   3.1035   54.439   5.0274 -2.883705 5.908195 
1 1 1    4   26    6 o   62.891   2.1222   63.823   2.5493   61.958   3.3935 1.864723 4.244357 
1 1 1    4   26    7 o   38.983   3.2070   38.606   2.9340   39.360   5.7036 -0.7533836 6.413947 
1 1 1    4   26    8 o   16.233   4.1001   16.244   5.4071   16.223   6.1649 0.2099419E-01 8.200118 
1 1 1    4   26    9 o   13.045   5.2176   13.045   5.2176  ?   ?       ?      ? 
1 1 1    4   26   10 o   43.052   2.6442   43.052   2.6442  ?   ?       ?      ? 
1 1 1    4   26   11 o   44.182   3.0043   44.182   3.0043  ?   ?       ?      ? 
1 1 1    4   26   12 o   12.475   5.1479   12.475   5.1479  ?   ?       ?      ? 
1 1 1    4   26   13 o   51.726   2.5541   51.726   2.5541  ?   ?       ?      ? 
1 1 1    4   26   14 o   30.700   3.8823   30.700   3.8823  ?   ?       ?      ? 
1 1 1    4   26   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   26   16 o   13.612   5.4184   13.612   5.4184  ?   ?       ?      ? 
1 1 1    4   26   17 f   15.496   3.9937   15.487   5.5088   15.505   5.7836 -0.1802921E-01 7.987337 
1 1 1    4   26   18 o   43.978   2.2866   40.173   3.0879   47.783   3.3734 -7.609653 4.573267 
1 1 1    4   26   19 o   35.965   2.4541   35.815   3.0351   36.115   3.8573 -0.3007965 4.908238 
1 1 1    4   26   20 o   30.570   3.4837   25.770   5.5776   35.370   4.1755 -9.600098 6.967413 
1 1 1    4   26   21 o   12.378   3.6778   10.919   4.9328   13.837   5.4565 -2.918077 7.355648 
1 1 1    4   26   22 o   19.573   4.8282   15.378   5.8276   23.768   7.6997 -8.389461 9.656395 
1 1 1    4   26   23 o   25.932   4.7229   21.193   5.8369   30.671   7.4266 -9.478771 9.445789 
1 1 1    4   26   24 o   22.586   4.1777   27.570   5.3231   17.603   6.4402 9.966339 8.355333 
1 1 1    4   26   25 o   21.370   4.2466   20.286   6.0498   22.454   5.9611 -2.168154 8.493192 
1 1 1    4   26   26 o   19.112   4.5088   19.650   6.1489   18.574   6.5961 1.075880 9.017675 
1 1 1    4   27    0 o   33.653   3.1723   28.859   3.5244   38.447   5.2758 -9.587761 6.344697 
1 1 1    4   27    1 o   16.501   4.3167   16.990   5.4757   16.012   6.6747 0.9788532 8.633391 
1 1 1    4   27    2 o   22.604   4.3675   23.889   4.9710   21.319   7.1824 2.570040 8.734908 
1 1 1    4   27    3 o   17.911   4.4728   17.213   5.5173   18.610   7.0414 -1.396790 8.945508 
1 1 1    4   27    4 o   12.308   3.5698   12.640   5.1046   11.975   4.9917 0.6653738 7.139563 
1 1 1    4   27    5 o   43.163   2.9829   43.767   2.8746   42.559   5.2276 1.207592 5.965807 
1 1 1    4   27    6 o   32.014   2.5272   32.952   3.2088   31.076   3.9051 1.876480 5.054323 
1 1 1    4   27    7 o   18.836   4.5486   19.067   5.4953   18.605   7.2498 0.4622498 9.097176 
1 1 1    4   27    8 o   35.375   3.0336   34.659   3.6020   36.091   4.8823 -1.431709 6.067231 
1 1 1    4   27    9 o   28.184   3.5030   28.184   3.5030  ?   ?       ?      ? 
1 1 1    4   27   10 o   37.163   3.4467   37.163   3.4467  ?   ?       ?      ? 
1 1 1    4   27   11 o   51.910   3.1004   51.910   3.1004  ?   ?       ?      ? 
1 1 1    4   27   12 o   53.960   3.0378   53.960   3.0378  ?   ?       ?      ? 
1 1 1    4   27   13 o   15.667   5.5882   15.667   5.5882  ?   ?       ?      ? 
1 1 1    4   27   14 o   51.418   3.1863   51.418   3.1863  ?   ?       ?      ? 
1 1 1    4   27   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   27   16 o   49.317   3.0618   49.317   3.0618  ?   ?       ?      ? 
1 1 1    4   27   17 o   54.071   3.0624   54.071   3.0624  ?   ?       ?      ? 
1 1 1    4   27   18 o   19.692   3.9141   20.179   4.7742   19.205   6.2038 0.9741154 7.828182 
1 1 1    4   27   19 o   31.849   3.0186   32.863   3.7195   30.836   4.7552 2.026825 6.037114 
1 1 1    4   27   20 o   31.402   4.1049   34.135   3.8713   28.668   7.2397 5.466694 8.209705 
1 1 1    4   27   21 o   24.900   3.7674   23.647   5.2446   26.154   5.4098 -2.506767 7.534732 
1 1 1    4   27   22 o   17.096   4.2140   18.199   5.8018   15.992   6.1131 2.206569 8.427930 
1 1 1    4   27   23 o   17.829   4.3941   17.210   6.0378   18.447   6.3859 -1.237148 8.788290 
1 1 1    4   27   24 o   19.091   4.2985   16.558   6.0751   21.625   6.0828 -5.066185 8.596911 
1 1 1    4   27   25 o   18.111   4.9930   15.420   5.9916   20.802   7.9888 -5.381180 9.986008 
1 1 1    4   28    0 o   50.181   2.2463   51.548   2.7702   48.815   3.5368 2.732826 4.492606 
1 1 1    4   28    1 o   44.136   3.3381   46.934   3.3955   41.339   5.7483 5.595249 6.676262 
1 1 1    4   28    2 o   15.287   4.3673   11.404   5.0009   19.169   7.1613 -7.765087 8.734583 
1 1 1    4   28    3 o   20.304   3.8481   18.005   5.5666   22.602   5.3144 -4.596748 7.696102 
1 1 1    4   28    4 o   21.081   4.2369   23.156   4.4294   19.005   7.2239 4.151340 8.473767 
1 1 1    4   28    5 o   15.388   4.3770   10.808   4.7390   19.967   7.3602 -9.158278 8.753931 
1 1 1    4   28    6 o   42.267   3.3059   42.153   3.3583   42.381   5.6955 -0.2277260 6.611887 
1 1 1    4   28    7 o   51.311   3.3129   51.678   3.0774   50.944   5.8678 0.7342987 6.625810 
1 1 1    4   28    8 o   37.046   3.0843   39.066   3.0104   35.026   5.3841 4.040379 6.168523 
1 1 1    4   28    9 o   16.956   5.6628   16.956   5.6628  ?   ?       ?      ? 
1 1 1    4   28   10 o   22.264   4.5895   22.264   4.5895  ?   ?       ?      ? 
1 1 1    4   28   11 o   28.013   4.2781   28.013   4.2781  ?   ?       ?      ? 
1 1 1    4   28   12 o   11.674   5.0110   11.674   5.0110  ?   ?       ?      ? 
1 1 1    4   28   13 o   19.544   5.4770   19.544   5.4770  ?   ?       ?      ? 
1 1 1    4   28   14 o   11.657   5.0286   11.657   5.0286  ?   ?       ?      ? 
1 1 1    4   28   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   28   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   28   17 o   11.999   4.8701   11.999   4.8701  ?   ?       ?      ? 
1 1 1    4   28   18 o   31.170   4.1621   31.170   4.1621  ?   ?       ?      ? 
1 1 1    4   28   19 o   13.366   3.8650   12.279   5.2505   14.454   5.6732 -2.175233 7.729957 
1 1 1    4   28   20 o   11.364   3.5710   12.177   5.2949   10.552   4.7930 1.624381 7.141993 
1 1 1    4   28   21 o   20.061   4.2139   19.321   5.7956   20.801   6.1187 -1.480551 8.427790 
1 1 1    4   28   22 o   20.461   4.1159   22.789   5.4952   18.132   6.1290 4.657747 8.231776 
1 1 1    4   28   23 o   12.313   3.8364   11.876   5.3105   12.751   5.5382 -0.8750725 7.672863 
1 1 1    4   29    0 o   16.270   4.3339   16.682   5.4462   15.857   6.7431 0.8251648 8.667778 
1 1 1    4   29    1 o   18.341   4.5425   17.351   5.4620   19.331   7.2599 -1.979820 9.085093 
1 1 1    4   29    2 o   22.655   3.9716   25.474   5.1481   19.835   6.0491 5.638933 7.943196 
1 1 1    4   29    3 o   26.937   4.3555   30.041   4.1916   23.834   7.6363 6.206917 8.711090 
1 1 1    4   29    4 o   21.181   4.5860   21.955   5.3164   20.406   7.4740 1.549047 9.171971 
1 1 1    4   29    5 o   16.957   3.7496   21.618   5.4324   12.297   5.1698 9.320625 7.499229 
1 1 1    4   29    6 o   45.043   3.5383   43.115   4.3830   46.971   5.5559 -3.855446 7.076630 
1 1 1    4   29    7 o   32.708   2.6695   31.736   3.5952   33.681   3.9472 -1.945265 5.339066 
1 1 1    4   29    8 o   29.668   4.1756   29.668   4.1756  ?   ?       ?      ? 
1 1 1    4   29    9 o   31.890   4.1669   31.890   4.1669  ?   ?       ?      ? 
1 1 1    4   29   10 o   13.884   5.4982   13.884   5.4982  ?   ?       ?      ? 
1 1 1    4   29   11 o   10.758   4.8627   10.758   4.8627  ?   ?       ?      ? 
1 1 1    4   29   12 o   14.175   5.5221   14.175   5.5221  ?   ?       ?      ? 
1 1 1    4   29   13 o   14.300   5.1902   14.300   5.1902  ?   ?       ?      ? 
1 1 1    4   29   14 o   10.573   4.8120   10.573   4.8120  ?   ?       ?      ? 
1 1 1    4   29   15 o   10.409   4.5945   10.409   4.5945  ?   ?       ?      ? 
1 1 1    4   29   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   29   17 o   16.716   5.6268   16.716   5.6268  ?   ?       ?      ? 
1 1 1    4   29   18 o   13.021   5.4625   13.021   5.4625  ?   ?       ?      ? 
1 1 1    4   29   19 o   36.383   3.2926   36.383   3.2926  ?   ?       ?      ? 
1 1 1    4   29   20 o   21.637   4.8619   21.637   4.8619  ?   ?       ?      ? 
1 1 1    4   29   21 o   13.600   3.8485   13.376   5.1906   13.824   5.6834 -0.4479342 7.696962 
1 1 1    4   30    0 o   17.328   4.5649   18.745   6.1050   15.911   6.7883 2.834218 9.129726 
1 1 1    4   30    1 o   17.218   4.3938   17.864   5.4539   16.572   6.8903 1.292715 8.787579 
1 1 1    4   30    2 o   16.677   4.5821   12.847   5.4196   20.508   7.3900 -7.660987 9.164274 
1 1 1    4   30    3 o   37.217   3.9034   39.234   3.7317   35.200   6.8572 4.034195 7.806859 
1 1 1    4   30    4 o   23.241   3.6282   26.324   4.1814   20.158   5.9306 6.166113 7.256390 
1 1 1    4   30    5 o   14.099   4.2657   13.289   5.4015   14.909   6.6038 -1.620074 8.531446 
1 1 1    4   30    6 o   12.965   4.1332   11.215   4.9770   14.715   6.6001 -3.499701 8.266332 
1 1 1    4   30    7 o   12.580   3.7354   12.053   5.2628   13.107   5.3023 -1.053906 7.470708 
1 1 1    4   30    8 o   12.113   5.2928   12.113   5.2928  ?   ?       ?      ? 
1 1 1    4   30    9 o   14.116   5.3777   14.116   5.3777  ?   ?       ?      ? 
1 1 1    4   30   10 o   22.856   5.5021   22.856   5.5021  ?   ?       ?      ? 
1 1 1    4   30   11 o   12.310   5.0417   12.310   5.0417  ?   ?       ?      ? 
1 1 1    4   30   12 o   15.959   5.7759   15.959   5.7759  ?   ?       ?      ? 
1 1 1    4   30   13 o   13.011   5.4296   13.011   5.4296  ?   ?       ?      ? 
1 1 1    4   30   14 o   24.684   4.6149   24.684   4.6149  ?   ?       ?      ? 
1 1 1    4   30   15 o   19.441   6.7719   19.441   6.7719  ?   ?       ?      ? 
1 1 1    4   30   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   30   17 o   16.596   5.3586   16.596   5.3586  ?   ?       ?      ? 
1 1 1    4   30   18 o   13.275   5.8473   13.275   5.8473  ?   ?       ?      ? 
1 1 1    4   31    6 o   15.962   3.9125   15.662   5.4174   16.263   5.6464 -0.6015282 7.824939 
1 1 1    4   31    7 o   32.676   4.3009   34.128   4.2154   31.225   7.4981 2.902992 8.601833 
1 1 1    4   31    8 o   13.768   5.2742   13.768   5.2742  ?   ?       ?      ? 
1 1 1    4   31    9 o   12.436   5.3540   12.436   5.3540  ?   ?       ?      ? 
1 1 1    4   31   10 o   12.057   5.0675   12.057   5.0675  ?   ?       ?      ? 
1 1 1    4   31   11 o   11.502   5.1080   11.502   5.1080  ?   ?       ?      ? 
1 1 1    4   31   12 o   29.864   3.9253   29.864   3.9253  ?   ?       ?      ? 
1 1 1    4   31   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -26    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -25    0 f   19.769   5.1286   19.546   7.4458   19.993   7.0548 -0.4469223 10.25724 
1 1 1    5  -25    1 o   14.725   4.7789   14.892   6.5835   14.559   6.9289 0.3331814 9.557799 
1 1 1    5  -25    2 o   15.249   4.6638   12.974   5.1320   17.524   7.7890 -4.549506 9.327639 
1 1 1    5  -25    3 o   14.674   4.3528   12.817   5.2768   16.531   6.9240 -3.714323 8.705561 
1 1 1    5  -25    4 o   16.503   6.0535   16.503   6.0535  ?   ?       ?      ? 
1 1 1    5  -24    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -24    1 o   19.922   5.1214   19.447   7.3092   20.397   7.1757 -0.9495316 10.24280 
1 1 1    5  -24    2 o   17.866   4.4488   16.180   5.4741   19.552   7.0144 -3.371906 8.897617 
1 1 1    5  -24    3 o   28.392   5.3231   24.192   5.5093   32.592   9.1098 -8.400047 10.64614 
1 1 1    5  -24    4 o   18.775   5.1092   22.198   7.6567   15.352   6.7671 6.845644 10.21849 
1 1 1    5  -24    5 o   22.707   5.8074   19.942   7.5711   25.471   8.8080 -5.529119 11.61475 
1 1 1    5  -24    6 o   13.918   4.4577   12.584   5.9533   15.253   6.6364 -2.668883 8.915311 
1 1 1    5  -24    7 o   17.057   5.2313   17.162   7.1466   16.952   7.6414 0.2093239 10.46256 
1 1 1    5  -23    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -23    1 o   31.901   5.3806   30.347   6.8660   33.454   8.2863 -3.106295 10.76129 
1 1 1    5  -23    2 o   24.189   4.7474   27.217   4.4048   21.162   8.4112 6.055487 9.494782 
1 1 1    5  -23    3 f   29.852   3.9146   22.848   5.3227   36.857   5.7415 -14.00859 7.829164 
1 1 1    5  -23    4 o   24.428   5.7626   25.907   7.5795   22.949   8.6823 2.957689 11.52523 
1 1 1    5  -23    5 o   28.907   5.5920   32.641   6.9791   25.174   8.7392 7.466572 11.18392 
1 1 1    5  -23    6 o   28.690   4.7812   22.505   7.7671   34.874   5.5776 -12.36918 9.562325 
1 1 1    5  -23    7 o   18.487   5.4496   17.843   7.2268   19.130   8.1589 -1.286802 10.89927 
1 1 1    5  -23    8 o   12.820   4.2572   13.090   6.1275   12.549   5.9119 0.5411682 8.514470 
1 1 1    5  -23    9 o   15.530   5.0328   13.048   6.1144   18.013   7.9956 -4.964859 10.06558 
1 1 1    5  -22    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -22    1 o   19.083   5.3162   19.558   7.2117   18.607   7.8129 0.9509525 10.63247 
1 1 1    5  -22    2 o   23.369   4.1297   20.327   5.1266   26.411   6.4758 -6.083271 8.259424 
1 1 1    5  -22    3 o   21.542   5.6125   16.874   6.9838   26.210   8.7879 -9.335518 11.22496 
1 1 1    5  -22    4 o   15.444   4.9122   14.933   6.5746   15.955   7.3002 -1.022058 9.824384 
1 1 1    5  -22    5 o   14.452   4.5230   15.587   6.7425   13.318   6.0305 2.268315 9.045940 
1 1 1    5  -22    6 o   15.462   4.8527   16.198   6.8599   14.727   6.8657 1.471169 9.705432 
1 1 1    5  -22    7 o   28.173   5.6892   25.849   7.5376   30.497   8.5235 -4.647871 11.37830 
1 1 1    5  -22    8 f   30.582   4.9325   27.277   7.6032   33.887   6.2855 -6.610477 9.864924 
1 1 1    5  -22    9 o   15.521   4.9897   14.233   6.4621   16.809   7.6045 -2.575447 9.979312 
1 1 1    5  -22   10 o   24.618   5.3784   22.713   7.7254   26.523   7.4851 -3.810131 10.75684 
1 1 1    5  -22   11 o   20.740   5.4459   22.943   7.7209   18.537   7.6825 4.406061 10.89185 
1 1 1    5  -21    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -21    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -21    2 o   12.779   4.1672   10.594   4.6388   14.965   6.9241 -4.371502 8.334381 
1 1 1    5  -21    3 o   47.028   4.0888   44.402   5.4372   49.654   6.1082 -5.252598 8.177588 
1 1 1    5  -21    4 o   59.679   3.2418   58.919   4.8720   60.439   4.2780 -1.519913 6.483645 
1 1 1    5  -21    5 o   47.249   3.5276   49.865   5.1985   44.634   4.7700 5.230911 7.055252 
1 1 1    5  -21    6 o   19.665   4.7813   20.334   5.4547   18.997   7.8542 1.337786 9.562579 
1 1 1    5  -21    7 o   26.888   4.2417   29.739   4.4036   24.038   7.2509 5.700886 8.483377 
1 1 1    5  -21    8 o   12.813   3.9111   13.048   5.2499   12.578   5.7987 0.4699125 7.822204 
1 1 1    5  -21    9 o   20.939   4.7931   24.478   5.7152   17.400   7.6962 7.077148 9.586169 
1 1 1    5  -21   10 o   17.621   4.7181   17.605   5.9111   17.638   7.3554 -0.3269768E-01 9.436225 
1 1 1    5  -21   11 o   17.254   4.8091   14.627   5.6781   19.881   7.7632 -5.253368 9.618130 
1 1 1    5  -21   12 o   19.870   5.7538   18.840   7.4710   20.900   8.7525 -2.060881 11.50751 
1 1 1    5  -21   13 o   17.340   5.1883   17.902   7.3103   16.777   7.3642 1.124971 10.37652 
1 1 1    5  -20    0 o   37.422   3.2803   37.422   3.2803  ?   ?       ?      ? 
1 1 1    5  -20    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -20    2 o   61.164   3.1933   58.323   3.0378   64.005   5.6178 -5.681782 6.386539 
1 1 1    5  -20    3 o   18.581   4.7477   17.072   6.9287   20.089   6.4927 -3.017828 9.495348 
1 1 1    5  -20    4 o   69.386   3.5711   67.649   5.8740   71.124   4.0628 -3.474480 7.142141 
1 1 1    5  -20    5 o   57.290   3.3306   55.524   3.2138   59.056   5.8347 -3.531914 6.661263 
1 1 1    5  -20    6 o   43.858   4.0731   45.869   5.0980   41.846   6.3539 4.022606 8.146206 
1 1 1    5  -20    7 o   19.155   4.6994   14.111   6.3380   24.200   6.9403 -10.08890 9.398854 
1 1 1    5  -20    8 o   19.481   4.5715   13.586   6.2033   25.377   6.7166 -11.79100 9.142900 
1 1 1    5  -20    9 o   18.070   5.2520   18.488   7.1698   17.653   7.6765 0.8354702 10.50402 
1 1 1    5  -20   10 o   19.984   5.2819   23.676   7.5143   16.292   7.4249 7.383945 10.56381 
1 1 1    5  -20   11 o   17.237   4.8933   20.273   7.4685   14.202   6.3244 6.071083 9.786535 
1 1 1    5  -20   12 o   37.464   5.6382   32.967   7.3710   41.961   8.5337 -8.993744 11.27636 
1 1 1    5  -20   13 o   23.544   4.2972   29.318   4.4091   17.770   7.3773 11.54742 8.594473 
1 1 1    5  -20   14 o   20.912   5.4754   22.128   7.6909   19.696   7.7954 2.431349 10.95073 
1 1 1    5  -20   15 o   17.132   5.1655   19.187   7.4094   15.076   7.1995 4.111284 10.33109 
1 1 1    5  -19    0 o   71.043   2.3644   69.275   3.2402   72.810   3.4442 -3.534325 4.728751 
1 1 1    5  -19    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -19    2 o   15.057   3.9150   15.028   5.3271   15.086   5.7386 -0.5814266E-01 7.830040 
1 1 1    5  -19    3 o   55.110   3.1965   54.986   4.6697   55.233   4.3662 -0.2472878 6.392967 
1 1 1    5  -19    4 f   18.699   4.8620   12.054   4.9950   25.343   8.3431 -13.28831 9.724076 
1 1 1    5  -19    5 o   24.991   5.3806   20.294   7.2087   29.688   7.9898 -9.393925 10.76116 
1 1 1    5  -19    6 o   58.610   3.4828   58.484   4.5892   58.735   5.2402 -0.2507401 6.965675 
1 1 1    5  -19    7 o   18.211   4.8669   16.994   6.8944   19.427   6.8712 -2.433868 9.733758 
1 1 1    5  -19    8 o   35.367   3.1900   34.448   3.6260   36.286   5.2494 -1.838047 6.379969 
1 1 1    5  -19    9 o   12.744   4.1333   11.677   5.0294   13.811   6.5607 -2.134388 8.266623 
1 1 1    5  -19   10 o   30.213   4.7964   33.550   3.6851   26.875   8.8567 6.675507 9.592773 
1 1 1    5  -19   11 o   38.450   3.4252   40.489   3.6273   36.411   5.8112 4.078613 6.850353 
1 1 1    5  -19   12 o   29.030   5.0878   26.875   7.3619   31.186   7.0245 -4.311119 10.17553 
1 1 1    5  -19   13 o   16.155   5.0814   15.512   6.6846   16.799   7.6550 -1.287006 10.16279 
1 1 1    5  -19   14 o   20.236   5.4082   20.683   7.5151   19.788   7.7792 0.8949661 10.81631 
1 1 1    5  -19   15 o   13.172   4.0734   13.523   5.6392   12.820   5.8796 0.7027884 8.146794 
1 1 1    5  -19   16 o   14.982   4.9410   11.401   5.5236   18.563   8.1942 -7.161436 9.882005 
1 1 1    5  -18    0 o   74.921   2.7251   73.059   3.7665   76.783   3.9394 -3.723557 5.450255 
1 1 1    5  -18    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -18    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -18    3 o   55.697   2.4401   50.973   3.5273   60.420   3.3726 -9.446930 4.880165 
1 1 1    5  -18    4 o   12.026   3.5018   12.902   4.7686   11.150   5.1294 1.752092 7.003595 
1 1 1    5  -18    5 o   34.953   2.6470   35.138   3.5935   34.768   3.8874 0.3708458 5.293904 
1 1 1    5  -18    6 o   18.360   4.7659   13.875   5.1941   22.846   7.9923 -8.970649 9.531808 
1 1 1    5  -18    7 o   35.351   2.7835   35.529   3.2841   35.173   4.4951 0.3552666 5.566992 
1 1 1    5  -18    8 o   59.090   3.2167   59.138   5.0903   59.041   3.9341 0.9669113E-01 6.433399 
1 1 1    5  -18    9 o   28.036   4.9271   25.898   7.4716   30.174   6.4248 -4.276249 9.854104 
1 1 1    5  -18   10 f   20.125   5.4832   19.038   7.1777   21.212   8.2911 -2.173470 10.96637 
1 1 1    5  -18   11 o   34.878   4.8726   30.745   6.4208   39.010   7.3310 -8.265581 9.745225 
1 1 1    5  -18   12 o   20.315   5.0861   20.251   7.2035   20.378   7.1821 -0.1272297 10.17214 
1 1 1    5  -18   13 f   40.674   3.9680   40.670   5.3649   40.677   5.8479 -0.7171631E-02 7.936017 
1 1 1    5  -18   14 o   37.380   4.9220   43.145   3.6456   31.615   9.1440 11.53036 9.843994 
1 1 1    5  -18   15 o   16.328   4.8335   17.267   7.0685   15.388   6.5943 1.878320 9.666908 
1 1 1    5  -18   16 o   19.564   5.2352   18.497   7.2866   20.631   7.5189 -2.133804 10.47038 
1 1 1    5  -18   17 o   28.812   5.3148   33.017   4.7519   24.608   9.5083 8.408432 10.62964 
1 1 1    5  -18   18 o   14.704   4.6389   15.660   6.8432   13.748   6.2648 1.912463 9.277744 
1 1 1    5  -17    0 o   83.009   2.6841   83.419   3.5904   82.600   3.9906 0.8187485 5.368103 
1 1 1    5  -17    1 o   37.238   3.6336   37.238   3.6336  ?   ?       ?      ? 
1 1 1    5  -17    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -17    3 o  107.260   3.4353  108.529   4.4543  105.991   5.2312 2.538170 6.870691 
1 1 1    5  -17    4 o   48.332   2.4329   46.936   3.3017   49.729   3.5743 -2.793209 4.865894 
1 1 1    5  -17    5 o   66.084   2.3871   67.214   3.3728   64.953   3.3790 2.261208 4.774235 
1 1 1    5  -17    6 o   49.337   2.2686   46.161   3.4410   52.513   2.9573 -6.352222 4.537216 
1 1 1    5  -17    7 o   15.028   3.8229   11.819   5.1611   18.238   5.6409 -6.418633 7.645755 
1 1 1    5  -17    8 o   13.336   3.8874   14.200   5.3285   12.471   5.6618 1.728525 7.774841 
1 1 1    5  -17    9 o   15.707   3.8945   18.770   5.2990   12.644   5.7086 6.126553 7.788936 
1 1 1    5  -17   10 o   47.955   2.5207   45.319   3.2084   50.590   3.8886 -5.271297 5.041342 
1 1 1    5  -17   11 o   26.231   4.2342   24.980   5.2059   27.482   6.6792 -2.501814 8.468373 
1 1 1    5  -17   12 o   40.210   3.9378   37.941   3.8970   42.479   6.8439 -4.538006 7.875649 
1 1 1    5  -17   13 o   31.681   4.3124   37.109   3.8125   26.253   7.7365 10.85589 8.624866 
1 1 1    5  -17   14 o   33.740   4.3528   31.808   6.6106   35.672   5.6645 -3.864080 8.705573 
1 1 1    5  -17   15 o   35.126   5.1736   35.787   5.9194   34.466   8.4867 1.320625 10.34716 
1 1 1    5  -17   16 o   16.172   4.1332   19.259   5.7149   13.085   5.9728 6.173828 8.266447 
1 1 1    5  -17   17 o   14.830   4.6838   13.530   6.2483   16.129   6.9792 -2.599138 9.367513 
1 1 1    5  -17   18 o   26.129   6.1179   27.605   7.8328   24.653   9.4002 2.951942 12.23588 
1 1 1    5  -17   19 o   15.444   4.7232   18.123   7.4129   12.766   5.8553 5.356963 9.446469 
1 1 1    5  -16    0 o  105.264   3.2648  104.785   4.5486  105.743   4.6847 -0.9581680 6.529615 
1 1 1    5  -16    1 o   74.743   2.5890   72.383   3.9057   77.104   3.3995 -4.721321 5.177918 
1 1 1    5  -16    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -16    3 o   12.406   5.4835  ?   ?    12.406   5.4835      ?      ? 
1 1 1    5  -16    4 o   63.163   2.5918   63.251   3.5530   63.076   3.7745 0.1752129 5.183684 
1 1 1    5  -16    5 o   73.958   2.5913   74.697   3.7285   73.218   3.5997 1.478378 5.182598 
1 1 1    5  -16    6 o   47.013   2.3551   45.948   3.4671   48.079   3.1884 -2.131264 4.710290 
1 1 1    5  -16    7 o   77.463   2.5361   76.564   3.6223   78.363   3.5504 -1.798637 5.072165 
1 1 1    5  -16    8 o   91.457   2.8803   89.556   4.1637   93.359   3.9809 -3.802948 5.760540 
1 1 1    5  -16    9 o   58.474   2.4230   59.294   3.2417   57.654   3.6020 1.640560 4.845904 
1 1 1    5  -16   10 o   59.735   3.1091   65.620   3.4439   53.851   5.1775 11.76915 6.218239 
1 1 1    5  -16   11 o   76.875   3.7427   77.773   5.5622   75.977   5.0093 1.795990 7.485373 
1 1 1    5  -16   12 o   62.316   3.3449   62.909   5.0871   61.723   4.3444 1.185841 6.689767 
1 1 1    5  -16   13 o   22.159   5.1697   21.633   7.2790   22.684   7.3431 -1.050131 10.33945 
1 1 1    5  -16   14 o   35.790   5.0567   38.162   5.5305   33.419   8.4673 4.742809 10.11340 
1 1 1    5  -16   15 o   33.724   4.6522   35.866   6.6080   31.581   6.5503 4.285061 9.304399 
1 1 1    5  -16   16 o   77.618   3.4425   76.381   4.0068   78.855   5.5991 -2.474960 6.885093 
1 1 1    5  -16   17 o   38.279   5.4377   42.738   5.8436   33.820   9.1721 8.917339 10.87545 
1 1 1    5  -16   18 o   15.757   4.5706   14.557   5.7932   16.957   7.0710 -2.399935 9.141107 
1 1 1    5  -16   19 o   17.952   5.1650   17.737   7.4027   18.167   7.2048 -0.4301281 10.33000 
1 1 1    5  -16   20 o   15.669   4.2412   18.317   6.0800   13.021   5.9148 5.296086 8.482447 
1 1 1    5  -15    0 o   64.183   2.4644   63.635   3.7486   64.731   3.2001 -1.096081 4.928752 
1 1 1    5  -15    1 o   87.671   3.0901   85.163   4.4328   90.180   4.3066 -5.017319 6.180286 
1 1 1    5  -15    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -15    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -15    4 o   67.794   2.6329   67.342   3.6562   68.246   3.7895 -0.9038239 5.265780 
1 1 1    5  -15    5 o   81.106   2.7479   80.583   3.9955   81.630   3.7735 -1.047775 5.495797 
1 1 1    5  -15    6 o   66.997   2.5611   64.797   3.5388   69.198   3.7032 -4.401199 5.122218 
1 1 1    5  -15    7 o   54.957   2.5613   52.610   3.5348   57.305   3.7076 -4.694645 5.122596 
1 1 1    5  -15    8 o   62.684   2.8445   62.599   3.4214   62.769   4.5451 -0.1697006 5.688970 
1 1 1    5  -15    9 o   42.146   2.9111   41.095   3.6915   43.197   4.5022 -2.102428 5.822106 
1 1 1    5  -15   10 o   17.358   4.1263   12.323   5.3516   22.393   6.2822 -10.07053 8.252613 
1 1 1    5  -15   11 o   44.794   2.6160   44.479   3.3863   45.109   3.9883 -0.6296082 5.231982 
1 1 1    5  -15   12 o   43.460   2.6737   42.508   3.5196   44.412   4.0259 -1.903637 5.347416 
1 1 1    5  -15   13 o   16.334   4.7211   13.911   6.3153   18.757   7.0193 -4.846100 9.442133 
1 1 1    5  -15   14 o   19.194   5.0313   21.158   7.5835   17.229   6.6141 3.929161 10.06263 
1 1 1    5  -15   15 o   14.332   4.1983   11.794   5.0445   16.870   6.7123 -5.076018 8.396543 
1 1 1    5  -15   16 o   56.946   4.4075   60.109   5.5902   53.783   6.8157 6.325668 8.814971 
1 1 1    5  -15   17 o   20.163   5.2801   19.495   7.5493   20.830   7.3840 -1.335079 10.56010 
1 1 1    5  -15   18 o   21.889   4.3117   24.341   5.3202   19.437   6.7867 4.904652 8.623428 
1 1 1    5  -15   19 o   15.129   4.9929   14.982   6.7957   15.277   7.3167 -0.2942123 9.985763 
1 1 1    5  -15   20 o   16.249   4.4101   15.735   5.8364   16.762   6.6130 -1.026600 8.820170 
1 1 1    5  -15   21 o   30.524   5.0005   36.039   6.7320   25.009   7.3959 11.03000 10.00095 
1 1 1    5  -15   22 o   13.810   4.4765   15.111   6.7560   12.509   5.8747 2.602768 8.952985 
1 1 1    5  -14    0 f   62.370   2.3706   60.765   3.2613   63.975   3.4413 -3.210175 4.741171 
1 1 1    5  -14    1 o   89.434   2.9462   88.895   4.1439   89.972   4.1891 -1.077110 5.892406 
1 1 1    5  -14    2 o  202.326   8.7729  202.326   8.7729  ?   ?       ?      ? 
1 1 1    5  -14    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -14    4 o   53.688   2.4225   51.391   3.4865   55.985   3.3644 -4.594501 4.845069 
1 1 1    5  -14    5 f   47.424   2.3834   46.125   3.4511   48.723   3.2882 -2.597958 4.766808 
1 1 1    5  -14    6 o   78.315   2.7303   76.252   3.8215   80.379   3.9005 -4.127251 5.460589 
1 1 1    5  -14    7 o  123.960   4.7433  142.606   5.5144  105.314   7.7194 37.29213 9.486672 
1 1 1    5  -14    8 o   25.117   3.3518   24.626   4.4454   25.608   5.0175 -0.9818878 6.703546 
1 1 1    5  -14    9 o   82.135   2.8376   83.383   4.1526   80.887   3.8682 2.495560 5.675119 
1 1 1    5  -14   10 o   92.169   3.3146  107.246   4.7834   77.092   4.5895 30.15435 6.629105 
1 1 1    5  -14   11 o  117.392   4.6624  134.001   5.7582  100.783   7.3344 33.21846 9.324758 
1 1 1    5  -14   12 o   25.799   4.1318   23.695   5.5323   27.903   6.1386 -4.207863 8.263676 
1 1 1    5  -14   13 o   59.531   2.7940   57.630   3.5524   61.433   4.3135 -3.803452 5.587994 
1 1 1    5  -14   14 o   62.286   3.0752   61.289   3.7533   63.282   4.8724 -1.992683 6.150452 
1 1 1    5  -14   15 o   40.822   3.8736   39.309   3.5381   42.334   6.8921 -3.025368 7.747164 
1 1 1    5  -14   16 o   14.239   4.4652   15.187   6.7278   13.290   5.8727 1.896820 8.930392 
1 1 1    5  -14   17 o   16.263   4.8072   15.875   6.8942   16.651   6.7013 -0.7758226 9.614431 
1 1 1    5  -14   18 o   39.531   3.1693   38.259   3.8703   40.803   5.0199 -2.544476 6.338652 
1 1 1    5  -14   19 o   17.574   4.9500   15.704   6.9674   19.443   7.0332 -3.738297 9.900002 
1 1 1    5  -14   20 o   18.355   4.6275   20.286   6.1586   16.423   6.9086 3.862501 9.255072 
1 1 1    5  -14   21 o   16.320   4.8494   18.098   7.3784   14.541   6.2950 3.556640 9.698848 
1 1 1    5  -14   22 o   17.795   5.0430   18.225   7.4033   17.365   6.8496 0.8606148 10.08592 
1 1 1    5  -14   23 o   11.390   3.8082   11.208   5.1118   11.572   5.6461 -0.3640108 7.616401 
1 1 1    5  -13    0 o  145.886   4.7474  138.226   6.9957  153.547   6.4195 -15.32089 9.494763 
1 1 1    5  -13    1 o   69.810   2.5805   71.088   3.6780   68.531   3.6205 2.556755 5.160965 
1 1 1    5  -13    2 o   84.449   2.6637   83.724   3.9223   85.175   3.6051 -1.450844 5.327411 
1 1 1    5  -13    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -13    4 f  212.946   9.4454  ?   ?   212.946   9.4454      ?      ? 
1 1 1    5  -13    5 o   85.088   2.5240   84.915   3.7723   85.260   3.3544 -0.3450470 5.048009 
1 1 1    5  -13    6 o   29.486   2.9720   30.673   4.2151   28.299   4.1911 2.374374 5.944090 
1 1 1    5  -13    7 o   91.595   3.0371   90.409   4.4072   92.782   4.1801 -2.373329 6.074248 
1 1 1    5  -13    8 f   42.932   2.5747   41.297   3.7120   44.566   3.5690 -3.268845 5.149458 
1 1 1    5  -13    9 o  125.126   3.7129  121.246   5.3253  129.007   5.1753 -7.761536 7.425842 
1 1 1    5  -13   10 o  158.253   5.3560  162.703   7.5765  153.804   7.5726 8.899094 10.71205 
1 1 1    5  -13   11 o   72.160   2.8210   71.398   3.8592   72.921   4.1157 -1.522797 5.642008 
1 1 1    5  -13   12 o  112.093   3.7528  109.604   5.0834  114.583   5.5220 -4.979019 7.505568 
1 1 1    5  -13   13 o  109.048   3.8511  109.336   5.1814  108.761   5.6989 0.5748291 7.702193 
1 1 1    5  -13   14 o   83.831   3.0775   83.053   4.2766   84.610   4.4267 -1.556801 6.155094 
1 1 1    5  -13   15 o   19.986   4.2671   21.640   5.2983   18.332   6.6904 3.307753 8.534262 
1 1 1    5  -13   16 o   64.834   3.6250   65.502   5.4000   64.166   4.8375 1.336517 7.249938 
1 1 1    5  -13   17 o   43.602   3.7786   45.509   5.5966   41.695   5.0782 3.814362 7.557152 
1 1 1    5  -13   18 o   48.420   4.5323   53.379   3.5388   43.461   8.3453 9.917389 9.064659 
1 1 1    5  -13   19 o   19.198   5.0614   17.536   7.3566   20.860   6.9537 -3.324392 10.12287 
1 1 1    5  -13   20 o   43.025   3.1456   44.671   3.6469   41.379   5.1264 3.291260 6.291265 
1 1 1    5  -13   21 o   17.914   4.9967   18.862   7.4621   16.965   6.6471 1.896151 9.993335 
1 1 1    5  -13   22 o   19.743   5.1674   21.259   7.3612   18.226   7.2538 3.033018 10.33471 
1 1 1    5  -13   23 o   13.831   4.3519   11.614   5.2715   16.047   6.9259 -4.433125 8.703823 
1 1 1    5  -13   24 o   14.148   4.3537   11.840   5.1979   16.456   6.9857 -4.615889 8.707327 
1 1 1    5  -12    0 o   85.115   2.8375   84.763   4.2989   85.466   3.7048 -0.7028580 5.675024 
1 1 1    5  -12    1 o  155.534   4.9838  160.997   7.3164  150.072   6.7692 10.92560 9.967517 
1 1 1    5  -12    2 o   87.926   2.9412   89.128   3.8972   86.725   4.4061 2.403183 5.882329 
1 1 1    5  -12    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -12    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -12    5 o   43.227   1.9730   42.677   2.6501   43.778   2.9236 -1.101051 3.945942 
1 1 1    5  -12    6 o   34.602   2.4181   33.201   3.7827   36.003   3.0132 -2.802509 4.836107 
1 1 1    5  -12    7 o  113.437   3.3402  113.779   4.9985  113.095   4.4319 0.6844559 6.680364 
1 1 1    5  -12    8 o   78.210   2.7720   77.567   3.8481   78.852   3.9909 -1.285057 5.543955 
1 1 1    5  -12    9 o  117.664   3.4878  115.440   4.8690  119.889   4.9953 -4.448715 6.975689 
1 1 1    5  -12   10 o  127.980   4.1636  125.313   5.9798  130.646   5.7951 -5.333870 8.327147 
1 1 1    5  -12   11 o   64.286   2.5053   61.434   3.4933   67.137   3.5920 -5.703758 5.010531 
1 1 1    5  -12   12 o  124.648   4.0552  123.543   5.1958  125.754   6.2276 -2.210785 8.110448 
1 1 1    5  -12   13 o   52.878   2.6749   50.609   3.5645   55.148   3.9893 -4.539108 5.349794 
1 1 1    5  -12   14 o  119.662   4.1493  119.668   5.7134  119.655   6.0187 0.1325226E-01 8.298637 
1 1 1    5  -12   15 f   87.635   4.9439  121.357   6.2073   53.913   7.6967 67.44435 9.887867 
1 1 1    5  -12   16 o   58.249   2.7961   56.212   3.4433   60.287   4.4063 -4.075104 5.592113 
1 1 1    5  -12   17 o   35.948   3.1546   33.743   4.2933   38.152   4.6233 -4.408562 6.309291 
1 1 1    5  -12   18 o   34.553   5.0167   39.721   3.9599   29.384   9.2189 10.33719 10.03337 
1 1 1    5  -12   19 o   16.158   4.8549   17.829   7.4153   14.487   6.2683 3.341954 9.709735 
1 1 1    5  -12   20 o   17.183   4.5217   15.984   5.9092   18.382   6.8457 -2.398431 9.043390 
1 1 1    5  -12   21 o   18.856   5.2271   22.387   8.1763   15.325   6.5147 7.061846 10.45430 
1 1 1    5  -12   22 o   21.980   5.2392   23.097   7.4034   20.862   7.4153 2.235209 10.47842 
1 1 1    5  -12   23 f   18.132   4.7891   17.784   6.1746   18.479   7.3222 -0.6953487 9.578166 
1 1 1    5  -12   24 o   20.436   5.2338   23.733   7.5145   17.139   7.2872 6.594444 10.46762 
1 1 1    5  -12   25 o   20.099   5.1948   24.821   7.7762   15.377   6.8903 9.443897 10.38967 
1 1 1    5  -11    0 o  104.678   3.1975  105.517   4.5233  103.839   4.5206 1.678360 6.394976 
1 1 1    5  -11    1 o  122.478   3.9198  120.595   5.8128  124.361   5.2604 -3.765945 7.839685 
1 1 1    5  -11    2 o  129.371   4.4459  129.160   5.9338  129.583   6.6223 -0.4228668 8.891800 
1 1 1    5  -11    3 o   54.066   3.2567   54.066   3.2567  ?   ?       ?      ? 
1 1 1    5  -11    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -11    5 o  103.924   3.3575  102.299   5.2079  105.549   4.2389 -3.250259 6.715000 
1 1 1    5  -11    6 o  153.181   4.6855  157.835   6.3512  148.526   6.8905 9.308975 9.371092 
1 1 1    5  -11    7 o  177.749   6.3079  187.635   8.8617  167.862   8.9795 19.77287 12.61589 
1 1 1    5  -11    8 o   38.526   2.6359   38.230   3.6877   38.823   3.7673 -0.5935822 5.271792 
1 1 1    5  -11    9 o   38.024   2.4838   38.057   2.8600   37.991   4.0617 0.6536484E-01 4.967585 
1 1 1    5  -11   10 o  124.357   3.9182  125.614   5.2582  123.100   5.8103 2.514641 7.836369 
1 1 1    5  -11   11 o   58.353   2.4646   57.517   3.3508   59.188   3.6150 -1.670738 4.929132 
1 1 1    5  -11   12 o   63.318   2.7160   61.792   3.7156   64.843   3.9625 -3.050438 5.432012 
1 1 1    5  -11   13 o   71.860   2.7003   71.564   3.7345   72.156   3.9013 -0.5912399 5.400596 
1 1 1    5  -11   14 o  107.011   3.5780  103.249   4.5568  110.773   5.5176 -7.523796 7.156061 
1 1 1    5  -11   15 o  127.904   4.5058  127.850   6.1873  127.958   6.5517 -0.1081009 9.011530 
1 1 1    5  -11   16 o   30.502   3.6413   34.921   3.6921   26.083   6.2774 8.838654 7.282657 
1 1 1    5  -11   17 o   22.622   4.2324   26.101   5.3952   19.143   6.5226 6.958368 8.464803 
1 1 1    5  -11   18 o   25.842   4.1033   27.334   5.3408   24.350   6.2310 2.983801 8.206634 
1 1 1    5  -11   19 o   13.922   4.4498   16.352   7.1172   11.492   5.3429 4.860038 8.899525 
1 1 1    5  -11   20 o   20.320   5.3993   20.268   7.8246   20.373   7.4421 -0.1043415 10.79856 
1 1 1    5  -11   21 o   28.586   5.1773   37.947   6.9396   19.226   7.6851 18.72161 10.35466 
1 1 1    5  -11   22 o   39.689   3.3009   38.115   3.7338   41.262   5.4446 -3.147564 6.601852 
1 1 1    5  -11   23 o   35.215   5.2601   35.313   4.2479   35.117   9.6245 0.1961746 10.52025 
1 1 1    5  -11   24 o   22.984   5.1082   27.864   7.2385   18.103   7.2097 9.760897 10.21642 
1 1 1    5  -11   25 o   13.864   4.4430   16.242   6.9396   11.485   5.5500 4.756681 8.885995 
1 1 1    5  -11   26 o   25.526   5.5694   27.586   7.7467   23.467   8.0038 4.119768 11.13878 
1 1 1    5  -10    0 o  123.398   3.9699  123.287   6.0773  123.509   5.1095 -0.2220078 7.939812 
1 1 1    5  -10    1 o   98.585   2.9790   98.588   4.1555   98.581   4.2697 0.6027222E-02 5.958093 
1 1 1    5  -10    2 o  174.642   4.7878  180.718   6.5158  168.566   7.0167 12.15196 9.575511 
1 1 1    5  -10    3 o  274.512   8.1541  280.499   11.806  268.525   11.251 11.97403 16.30823 
1 1 1    5  -10    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5  -10    5 o   82.485   3.3052  ?   ?    82.485   3.3052      ?      ? 
1 1 1    5  -10    6 o   28.282   2.9108   27.357   4.4357   29.207   3.7704 -1.850748 5.821595 
1 1 1    5  -10    7 o  103.331   3.3443  107.941   4.7483   98.722   4.7107 9.219818 6.688546 
1 1 1    5  -10    8 o  129.354   4.1579  129.120   5.5195  129.587   6.2199 -0.4675751 8.315732 
1 1 1    5  -10    9 f  119.953   3.6619  120.516   5.0473  119.389   5.3069 1.126877 7.323830 
1 1 1    5  -10   10 o  191.091   6.0172  191.275   8.2121  190.907   8.7969 0.3679810 12.03431 
1 1 1    5  -10   11 o   69.667   2.5418   68.688   3.4476   70.646   3.7360 -1.958435 5.083623 
1 1 1    5  -10   12 o  191.603   6.6398  197.179   8.9037  186.027   9.8525 11.15231 13.27953 
1 1 1    5  -10   13 o  109.704   3.6726  109.257   5.0032  110.151   5.3777 -0.8942566 7.345162 
1 1 1    5  -10   14 o   55.583   2.9448   53.597   3.9064   57.570   4.4076 -3.972404 5.889502 
1 1 1    5  -10   15 o  155.688   6.0601  162.454   7.4410  148.922   9.5670 13.53255 12.12011 
1 1 1    5  -10   16 o   59.585   2.4264   57.968   3.6703   61.203   3.1748 -3.234398 4.852866 
1 1 1    5  -10   17 o  104.899   4.6655  104.899   4.6655  ?   ?       ?      ? 
1 1 1    5  -10   18 f   65.083   3.0443   67.616   3.4436   62.550   5.0211 5.065334 6.088537 
1 1 1    5  -10   19 o   82.327   3.4641   82.006   4.3387   82.648   5.4015 -0.6421967 6.928206 
1 1 1    5  -10   20 f   60.433   3.8077   60.113   5.6230   60.754   5.1357 -0.6410370 7.615337 
1 1 1    5  -10   21 o   13.968   4.2749   10.517   4.8201   17.419   7.0615 -6.902614 8.549743 
1 1 1    5  -10   22 o   27.140   4.5353   29.733   4.3671   24.548   7.9502 5.184628 9.070687 
1 1 1    5  -10   23 o   20.588   5.3314   22.506   7.9401   18.671   7.1168 3.834711 10.66272 
1 1 1    5  -10   24 f   17.796   5.1989   19.715   7.8578   15.878   6.8094 3.836763 10.39777 
1 1 1    5  -10   25 o   27.590   5.3632   23.347   8.2404   31.834   6.8666 -8.487375 10.72633 
1 1 1    5  -10   26 o   16.903   5.0954   15.736   7.1449   18.071   7.2665 -2.334672 10.19079 
1 1 1    5  -10   27 o   14.200   4.6458   15.261   7.0076   13.139   6.1013 2.122571 9.291554 
1 1 1    5   -9    0 o   66.039   2.8008   62.369   4.2433   69.709   3.6569 -7.339806 5.601616 
1 1 1    5   -9    1 o  231.342   7.6290  226.081   9.6249  236.602   11.839 -10.52086 15.25806 
1 1 1    5   -9    2 o  232.941   7.4797  228.529   9.0525  237.352   11.910 -8.823318 14.95942 
1 1 1    5   -9    3 o  161.932   5.3956  162.346   7.0143  161.519   8.2007 0.8276215 10.79128 
1 1 1    5   -9    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -9    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -9    6 o  119.913   3.4599  122.829   4.5781  116.997   5.1889 5.831970 6.919837 
1 1 1    5   -9    7 o  110.769   3.4673  123.302   4.0910   98.236   5.5993 25.06650 6.934571 
1 1 1    5   -9    8 o  121.386   4.0842  124.766   5.3817  118.006   6.1449 6.759720 8.168381 
1 1 1    5   -9    9 o   93.148   2.8395   91.814   4.0982   94.481   3.9312 -2.667061 5.678907 
1 1 1    5   -9   10 o   48.044   2.2395   48.565   3.2666   47.523   3.0645 1.042137 4.479041 
1 1 1    5   -9   11 o   78.454   3.2457   98.288   3.7121   58.620   5.3252 39.66813 6.491351 
1 1 1    5   -9   12 o   62.998   2.5218   63.305   3.3652   62.692   3.7567 0.6129684 5.043571 
1 1 1    5   -9   13 o   57.080   3.1543   77.858   3.2443   36.301   5.4104 41.55782 6.308525 
1 1 1    5   -9   14 o   84.303   3.3612   94.351   4.2338   74.255   5.2218 20.09611 6.722496 
1 1 1    5   -9   15 o  181.074   6.9713  196.043   9.3644  166.105   10.330 29.93842 13.94251 
1 1 1    5   -9   16 o  106.987   3.7466  106.548   4.8631  107.425   5.7007 -0.8767624 7.493186 
1 1 1    5   -9   17 o   80.862   3.2200   82.187   3.9355   79.537   5.0975 2.649529 6.439971 
1 1 1    5   -9   18 o   53.469   3.1851   66.162   3.3341   40.777   5.4280 25.38486 6.370148 
1 1 1    5   -9   19 o   89.199   3.7787   88.142   4.5083   90.255   6.0655 -2.112984 7.557449 
1 1 1    5   -9   20 o   46.677   2.6552   42.272   3.9206   51.083   3.5817 -8.811810 5.310316 
1 1 1    5   -9   21 o   15.719   4.5273   15.377   6.0814   16.062   6.7084 -0.6854162 9.054618 
1 1 1    5   -9   22 o   47.606   3.8387   45.961   6.0234   49.250   4.7602 -3.288990 7.677306 
1 1 1    5   -9   23 o   23.925   5.6376   24.488   8.6278   23.362   7.2589 1.126749 11.27519 
1 1 1    5   -9   24 o   19.972   5.4728   24.247   8.5802   15.697   6.7959 8.550275 10.94552 
1 1 1    5   -9   25 o   31.961   4.4067   33.597   4.7374   30.324   7.4319 3.272730 8.813462 
1 1 1    5   -9   26 o   16.582   4.4809   18.427   6.2356   14.737   6.4367 3.689743 8.961842 
1 1 1    5   -9   27 o   17.734   4.8362   17.868   6.4498   17.601   7.2080 0.2670898 9.672388 
1 1 1    5   -8    0 o  341.879   11.464  345.626   17.230  338.132   15.128 7.495026 22.92860 
1 1 1    5   -8    1 o  205.422   5.9700  199.239   8.1085  211.605   8.7645 -12.36603 11.94003 
1 1 1    5   -8    2 o  321.532   11.861  317.743   17.350  325.322   16.177 -7.579071 23.72127 
1 1 1    5   -8    3 f  136.886   4.6625  135.199   6.4179  138.573   6.7651 -3.374039 9.325013 
1 1 1    5   -8    4 o   93.428   3.9478   93.428   3.9478  ?   ?       ?      ? 
1 1 1    5   -8    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -8    6 o  226.299   6.6112  232.265   9.5330  220.334   9.1625 11.93053 13.22231 
1 1 1    5   -8    7 o  205.533   7.0929  204.781   9.5950  206.286   10.449 -1.505783 14.18580 
1 1 1    5   -8    8 o   75.320   2.3439   73.523   3.1986   77.118   3.4270 -3.595863 4.687781 
1 1 1    5   -8    9 o  195.610   6.6252  195.471   8.9392  195.750   9.7808 -0.2789612 13.25037 
1 1 1    5   -8   10 o  117.018   3.2350  116.957   4.6442  117.078   4.5046 -0.1202240 6.469950 
1 1 1    5   -8   11 o  154.273   4.9347  152.500   7.5396  156.045   6.3686 -3.544846 9.869388 
1 1 1    5   -8   12 o   90.664   3.0431   90.308   4.5738   91.021   4.0151 -0.7128754 6.086161 
1 1 1    5   -8   13 o  149.185   5.1858  151.154   7.3159  147.216   7.3517 3.938675 10.37165 
1 1 1    5   -8   14 o  140.342   4.7262  142.671   6.2130  138.012   7.1238 4.659561 9.452459 
1 1 1    5   -8   15 f  113.693   3.7730  113.013   4.8385  114.373   5.7907 -1.360275 7.546060 
1 1 1    5   -8   16 o   98.468   2.9682   96.511   4.3497  100.426   4.0400 -3.914772 5.936386 
1 1 1    5   -8   17 o   74.737   3.7541   74.737   3.7541  ?   ?       ?      ? 
1 1 1    5   -8   18 o   65.191   2.8567   64.542   3.4685   65.840   4.5402 -1.297546 5.713463 
1 1 1    5   -8   19 f   46.914   2.6256   44.994   3.7165   48.833   3.7098 -3.838802 5.251163 
1 1 1    5   -8   20 o   86.559   3.6898   85.580   4.5373   87.538   5.8198 -1.957474 7.379535 
1 1 1    5   -8   21 o   26.359   4.4784   26.205   5.6761   26.512   6.9288 -0.3073120 8.956897 
1 1 1    5   -8   22 f   32.009   3.8565   31.174   4.5394   32.843   6.2358 -1.669069 7.713085 
1 1 1    5   -8   23 o   17.063   5.1273   14.051   5.7041   20.076   8.5217 -6.025788 10.25459 
1 1 1    5   -8   24 o   17.232   4.6419   15.798   5.9178   18.665   7.1531 -2.867090 9.283718 
1 1 1    5   -8   25 o   47.924   3.1622   51.608   3.9158   44.240   4.9664 7.368336 6.324415 
1 1 1    5   -8   26 o   56.853   3.0677   59.288   3.7287   54.417   4.8725 4.871056 6.135482 
1 1 1    5   -8   27 o   16.344   4.6180   17.264   6.3939   15.423   6.6649 1.840837 9.235947 
1 1 1    5   -8   28 o   23.171   4.6698   30.245   6.1160   16.097   7.0585 14.14856 9.339609 
1 1 1    5   -7    0 o  186.465   5.3017  189.045   7.2978  183.885   7.6924 5.159363 10.60337 
1 1 1    5   -7    1 o  173.502   7.1202  ?   ?   173.502   7.1202      ?      ? 
1 1 1    5   -7    2 f  306.159   15.301  ?   ?   306.159   15.301      ?      ? 
1 1 1    5   -7    3 o  327.625   11.049  328.013   15.724  327.237   15.526 0.7758484 22.09713 
1 1 1    5   -7    4 o   71.475   3.7711   71.475   3.7711  ?   ?       ?      ? 
1 1 1    5   -7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -7    6 o  334.223   17.259  ?   ?   334.223   17.259      ?      ? 
1 1 1    5   -7    7 o  133.053   4.3094  133.744   6.5218  132.362   5.6347 1.382004 8.618750 
1 1 1    5   -7    8 o   96.283   2.8126   95.464   3.8813   97.101   4.0716 -1.636650 5.625164 
1 1 1    5   -7    9 o  214.791   6.8782  247.813   9.4441  181.769   10.002 66.04391 13.75643 
1 1 1    5   -7   10 o  214.355   6.6685  213.658   7.7055  215.053   10.886 -1.395462 13.33699 
1 1 1    5   -7   11 o  143.169   4.2594  141.162   6.0493  145.176   5.9981 -4.014099 8.518877 
1 1 1    5   -7   12 o  165.640   4.7252  163.030   6.5377  168.251   6.8240 -5.220963 9.450327 
1 1 1    5   -7   13 o  104.954   3.3774  108.319   4.2929  101.589   5.2153 6.730766 6.754874 
1 1 1    5   -7   14 o   70.738   2.4277   69.040   3.3354   72.435   3.5285 -3.395370 4.855410 
1 1 1    5   -7   15 o   83.607   2.6359   84.703   3.9055   82.511   3.5410 2.191490 5.271798 
1 1 1    5   -7   16 o   66.471   2.8931   72.417   3.7832   60.525   4.3780 11.89184 5.786135 
1 1 1    5   -7   17 f  136.619   5.0534  128.841   7.1218  144.397   7.1712 -15.55620 10.10674 
1 1 1    5   -7   18 o   66.510   2.8583   64.796   3.8815   68.225   4.1969 -3.428711 5.716619 
1 1 1    5   -7   19 o   20.345   4.6076   21.959   6.3757   18.731   6.6536 3.227373 9.215225 
1 1 1    5   -7   20 o   43.298   2.9534   44.413   3.4929   42.183   4.7635 2.229279 5.906852 
1 1 1    5   -7   21 o   45.129   2.9870   48.814   3.3242   41.444   4.9636 7.369698 5.973923 
1 1 1    5   -7   22 o   20.490   4.6376   20.456   6.3834   20.524   6.7292 -0.6826210E-01 9.275230 
1 1 1    5   -7   23 o   71.741   3.8082   71.850   6.0290   71.632   4.6542 0.2183228 7.616479 
1 1 1    5   -7   24 o   17.703   5.2298   19.486   8.1446   15.920   6.5628 3.565975 10.45965 
1 1 1    5   -7   25 o   50.831   4.3764   49.595   7.2378   52.068   4.9221 -2.473099 8.752859 
1 1 1    5   -7   26 o   19.122   5.4211   18.314   7.9779   19.929   7.3421 -1.615011 10.84219 
1 1 1    5   -7   27 f   19.697   5.4666   26.466   9.1631   12.929   5.9643 13.53668 10.93320 
1 1 1    5   -7   28 o   20.054   5.6313   20.923   8.6906   19.185   7.1638 1.738075 11.26257 
1 1 1    5   -7   29 o   32.853   5.2769   35.236   6.7988   30.469   8.0720 4.766781 10.55373 
1 1 1    5   -6    0 o  196.365   5.3193  194.839   7.9581  197.892   7.0604 -3.052765 10.63864 
1 1 1    5   -6    1 o  137.344   3.7729  136.527   5.3684  138.161   5.3026 -1.634384 7.545727 
1 1 1    5   -6    2 o  145.153   5.8750  145.153   5.8750  ?   ?       ?      ? 
1 1 1    5   -6    3 o  261.259   7.1636  260.723   10.891  261.794   9.3092 -1.070435 14.32724 
1 1 1    5   -6    4 o  275.280   7.8029  275.381   11.048  275.178   11.022 0.2028503 15.60579 
1 1 1    5   -6    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -6    7 o  259.617   8.2122  259.067   12.279  260.166   10.908 -1.099030 16.42436 
1 1 1    5   -6    8 o   53.159   2.1392   54.637   2.9635   51.681   3.0859 2.956394 4.278421 
1 1 1    5   -6    9 f   78.485   3.0322   95.337   4.3453   61.633   4.2303 33.70328 6.064464 
1 1 1    5   -6   10 o  152.856   4.2004  153.954   5.8868  151.758   5.9932 2.196793 8.400738 
1 1 1    5   -6   11 o  141.884   4.5750  144.352   7.2222  139.416   5.6183 4.935318 9.150097 
1 1 1    5   -6   12 o  185.386   5.9626  187.647   9.2242  183.126   7.5581 4.520676 11.92523 
1 1 1    5   -6   13 o   29.574   2.4383   30.932   2.9871   28.215   3.8546 2.716986 4.876520 
1 1 1    5   -6   14 o  132.105   4.2055  133.594   5.4098  130.615   6.4404 2.979279 8.411039 
1 1 1    5   -6   15 o   68.943   2.3090   67.590   3.4000   70.296   3.1251 -2.705750 4.617982 
1 1 1    5   -6   16 o   98.002   3.8125  102.460   4.8907   93.543   5.8500 8.916916 7.624990 
1 1 1    5   -6   17 o   53.945   2.7466   57.477   3.5283   50.412   4.2103 7.064934 5.493242 
1 1 1    5   -6   18 o   87.480   2.8597   88.049   3.9701   86.911   4.1170 1.137459 5.719413 
1 1 1    5   -6   19 o  115.168   4.3363  116.682   5.6457  113.654   6.5834 3.028236 8.672608 
1 1 1    5   -6   20 o  116.191   4.4194  117.103   5.0237  115.278   7.2724 1.824600 8.838843 
1 1 1    5   -6   21 o   60.358   3.0056   58.634   4.0004   62.082   4.4869 -3.448036 6.011273 
1 1 1    5   -6   22 o   24.565   4.0026   31.072   4.5466   18.059   6.5888 13.01311 8.005264 
1 1 1    5   -6   23 o   83.206   3.4584   82.222   4.2221   84.190   5.4787 -1.967621 6.916794 
1 1 1    5   -6   24 o   43.660   3.1406   43.961   3.7535   43.359   5.0364 0.6018677 6.281231 
1 1 1    5   -6   25 o   23.219   4.0356   30.794   4.6657   15.643   6.5859 15.15099 8.071131 
1 1 1    5   -6   26 o   24.818   4.5523   28.684   5.3464   20.952   7.3696 7.732374 9.104673 
1 1 1    5   -6   27 o   12.941   4.0666   12.229   5.4120   13.652   6.0712 -1.423926 8.133181 
1 1 1    5   -6   28 o   21.002   5.7135   23.146   8.7886   18.858   7.3031 4.288380 11.42698 
1 1 1    5   -6   29 o   17.015   5.3123   17.860   7.9361   16.169   7.0642 1.690802 10.62469 
1 1 1    5   -5    0 o  221.528   6.1466  222.779   8.0489  220.278   9.2919 2.500702 12.29326 
1 1 1    5   -5    1 o  249.987   10.451  249.987   10.451  ?   ?       ?      ? 
1 1 1    5   -5    2 o   75.803   2.2453   76.219   2.8853   75.387   3.4410 0.8314819 4.490561 
1 1 1    5   -5    3 o  257.134   9.4041  ?   ?   257.134   9.4041      ?      ? 
1 1 1    5   -5    4 o   52.768   1.8606   53.942   2.5861   51.594   2.6758 2.347420 3.721278 
1 1 1    5   -5    5 o  233.694   8.5241  233.694   8.5241  ?   ?       ?      ? 
1 1 1    5   -5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -5    7 o  146.568   4.0704  144.494   5.9435  148.641   5.5631 -4.146652 8.140809 
1 1 1    5   -5    8 o  214.476   7.4025  257.832   10.789  171.120   10.138 86.71236 14.80493 
1 1 1    5   -5    9 o  143.672   3.9670  138.012   6.1449  149.333   5.0188 -11.32127 7.934004 
1 1 1    5   -5   10 o  205.724   6.1981  210.423   8.9722  201.025   8.5537 9.398132 12.39621 
1 1 1    5   -5   11 o   84.244   2.8630   88.047   4.0849   80.442   4.0125 7.605553 5.725979 
1 1 1    5   -5   12 o  107.363   3.1703  110.428   4.8147  104.299   4.1256 6.129158 6.340520 
1 1 1    5   -5   13 o  225.588   7.1032  232.814   10.955  218.362   9.0452 14.45161 14.20636 
1 1 1    5   -5   14 o  126.918   3.9534  129.094   4.9566  124.742   6.1602 4.351570 7.906735 
1 1 1    5   -5   15 o   96.413   2.9909   94.887   4.0830   97.939   4.3717 -3.051964 5.981837 
1 1 1    5   -5   16 o   86.203   4.4384  121.344   5.2571   51.062   7.1526 70.28152 8.876753 
1 1 1    5   -5   17 o   22.752   4.2319   21.710   6.3776   23.795   5.5643 -2.084848 8.463752 
1 1 1    5   -5   18 o  148.014   5.0889  146.937   6.8456  149.091   7.5316 -2.153824 10.17782 
1 1 1    5   -5   19 o   93.007   3.5424   91.944   4.7239   94.069   5.2801 -2.125473 7.084818 
1 1 1    5   -5   20 o  126.502   3.9771  125.387   6.1418  127.616   5.0546 -2.228989 7.954270 
1 1 1    5   -5   21 o   60.075   2.9609   60.566   3.7705   59.584   4.5662 0.9812088 5.921703 
1 1 1    5   -5   22 o   15.254   4.3757   16.518   6.3419   13.990   6.0304 2.527980 8.751305 
1 1 1    5   -5   23 o   42.890   3.1528   39.825   4.2910   45.955   4.6204 -6.130489 6.305599 
1 1 1    5   -5   24 o   30.744   3.9940   27.694   5.9974   33.794   5.2764 -6.099117 7.988093 
1 1 1    5   -5   25 o   53.656   3.9231   51.659   6.2701   55.653   4.7170 -3.994522 7.846293 
1 1 1    5   -5   26 o   21.952   5.6063   26.634   8.8008   17.271   6.9474 9.363485 11.21253 
1 1 1    5   -5   27 o   31.436   4.1899   31.873   4.8484   31.000   6.8348 0.8724155 8.379847 
1 1 1    5   -5   28 o   62.175   3.1698   63.330   3.7594   61.019   5.1046 2.310581 6.339552 
1 1 1    5   -5   29 o   15.818   4.4942   17.332   6.4146   14.304   6.2965 3.027906 8.988467 
1 1 1    5   -5   30 o   18.286   5.5211   19.696   8.5159   16.876   7.0292 2.820145 11.04221 
1 1 1    5   -4    0 o   53.300   2.1885  ?   ?    53.300   2.1885      ?      ? 
1 1 1    5   -4    1 o   91.360   3.0819   95.268   3.8720   87.453   4.7957 7.815788 6.163715 
1 1 1    5   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -4    3 o  368.249   14.415  368.249   14.415  ?   ?       ?      ? 
1 1 1    5   -4    4 o  333.061   9.8966  331.398   13.879  334.724   14.111 -3.326172 19.79312 
1 1 1    5   -4    5 o  189.862   5.1423  197.104   6.9564  182.620   7.5751 14.48372 10.28462 
1 1 1    5   -4    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -4    8 o  171.894   5.0446  177.310   7.1126  166.477   7.1556 10.83333 10.08919 
1 1 1    5   -4    9 o  198.454   5.4107  194.849   8.0300  202.059   7.2543 -7.209579 10.82149 
1 1 1    5   -4   10 o  235.066   6.2392  229.487   8.9813  240.646   8.6628 -11.15897 12.47833 
1 1 1    5   -4   11 o  142.219   4.5092  143.373   7.0731  141.064   5.5950 2.308563 9.018495 
1 1 1    5   -4   12 o  190.636   5.0337  183.598   7.5107  197.674   6.7038 -14.07654 10.06735 
1 1 1    5   -4   13 o  130.876   4.1368  131.384   5.4898  130.368   6.1899 1.016174 8.273598 
1 1 1    5   -4   14 o   45.285   2.2264   45.475   3.4400   45.096   2.8275 0.3786240 4.452876 
1 1 1    5   -4   15 o   90.901   2.8451   91.503   4.1497   90.299   3.8934 1.204369 5.690200 
1 1 1    5   -4   16 o  128.130   4.0555  129.647   5.7280  126.613   5.7426 3.033943 8.110940 
1 1 1    5   -4   17 o   71.755   3.8802   71.755   3.8802  ?   ?       ?      ? 
1 1 1    5   -4   18 o  131.548   4.2889  132.405   5.9606  130.690   6.1684 1.715195 8.577767 
1 1 1    5   -4   19 o   56.137   2.6225   58.457   3.4042   53.817   3.9901 4.640320 5.244962 
1 1 1    5   -4   20 f  128.035   4.5002  126.915   6.3500  129.155   6.3785 -2.240433 9.000405 
1 1 1    5   -4   21 o  144.936   7.2089  144.936   7.2089  ?   ?       ?      ? 
1 1 1    5   -4   22 o   29.861   4.0824   31.957   5.1201   27.766   6.3599 4.191397 8.164827 
1 1 1    5   -4   23 o   54.446   3.0279   56.979   3.8586   51.914   4.6675 5.064812 6.055890 
1 1 1    5   -4   24 o   29.789   4.1197   33.133   4.5891   26.445   6.8430 6.687948 8.239306 
1 1 1    5   -4   25 o   14.090   4.1813   11.690   5.2465   16.490   6.5122 -4.800159 8.362674 
1 1 1    5   -4   26 o   49.194   3.1513   50.598   4.0456   47.790   4.8328 2.807297 6.302651 
1 1 1    5   -4   27 o   29.497   4.4934   27.193   5.9989   31.801   6.6914 -4.607410 8.986724 
1 1 1    5   -4   28 o   35.124   6.0016   30.943   8.9496   39.305   7.9987 -8.361380 12.00311 
1 1 1    5   -4   29 o   17.121   4.7348   16.826   6.3847   17.416   6.9935 -0.5898800 9.469578 
1 1 1    5   -4   30 o   39.439   3.9784   41.869   4.3242   37.009   6.6793 4.859329 7.956858 
1 1 1    5   -4   31 o   14.924   4.9099   17.302   7.8641   12.547   5.8809 4.755771 9.819846 
1 1 1    5   -3    0 o  241.935   7.1665  238.237   9.9679  245.634   10.299 -7.396774 14.33310 
1 1 1    5   -3    1 o  163.044   6.1419  163.044   6.1419  ?   ?       ?      ? 
1 1 1    5   -3    2 o  126.463   3.7125  122.070   5.9324  130.855   4.4651 -8.784866 7.424995 
1 1 1    5   -3    3 o  169.308   6.1830  ?   ?   169.308   6.1830      ?      ? 
1 1 1    5   -3    4 o   99.502   3.1008   97.060   4.3732  101.945   4.3971 -4.885170 6.201593 
1 1 1    5   -3    5 f  246.004   10.545  ?   ?   246.004   10.545      ?      ? 
1 1 1    5   -3    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -3    8 o   87.237   2.4180   87.717   3.4894   86.758   3.3481 0.9592667 4.835922 
1 1 1    5   -3    9 o   51.188   2.0696   48.807   3.0495   53.569   2.7990 -4.761799 4.139299 
1 1 1    5   -3   10 o  194.715   6.1552  199.516   9.6708  189.913   7.6170 9.602905 12.31032 
1 1 1    5   -3   11 o  114.775   3.6591  114.400   5.7501  115.151   4.5268 -0.7512054 7.318182 
1 1 1    5   -3   12 o  130.098   3.7221  133.608   5.0544  126.587   5.4653 7.020569 7.444248 
1 1 1    5   -3   13 o   44.622   1.9468   44.464   2.6132   44.780   2.8865 -0.3155327 3.893665 
1 1 1    5   -3   14 o  107.665   3.2894  116.022   4.4890   99.308   4.8093 16.71394 6.578785 
1 1 1    5   -3   15 o   19.949   3.0291   17.753   4.3140   22.145   4.2533 -4.391911 6.058140 
1 1 1    5   -3   16 o   43.786   2.2466   43.117   3.0600   44.455   3.2902 -1.338440 4.493244 
1 1 1    5   -3   17 o   95.002   3.2436   95.500   4.4616   94.504   4.7094 0.9968719 6.487272 
1 1 1    5   -3   18 o   57.766   2.6796   60.032   3.7535   55.501   3.8253 4.531036 5.359258 
1 1 1    5   -3   19 o   84.690   3.2062   82.617   4.4046   86.764   4.6603 -4.146660 6.412417 
1 1 1    5   -3   20 f  141.236   5.1479  147.078   7.0204  135.394   7.5312 11.68405 10.29585 
1 1 1    5   -3   21 o   67.270   3.0275   68.007   3.9776   66.532   4.5652 1.474342 6.054949 
1 1 1    5   -3   22 o   69.849   2.7272   74.278   4.0460   65.420   3.6579 8.858391 5.454350 
1 1 1    5   -3   23 o   62.445   3.4700   62.445   3.4700  ?   ?       ?      ? 
1 1 1    5   -3   24 o   68.894   3.1457   68.203   4.0294   69.586   4.8316 -1.383339 6.291309 
1 1 1    5   -3   25 o   16.577   4.4370   13.103   5.5318   20.051   6.9388 -6.947870 8.873974 
1 1 1    5   -3   26 o   33.628   4.7812   34.605   6.9896   32.650   6.5256 1.955471 9.562344 
1 1 1    5   -3   27 o   73.173   3.6923   73.219   5.5109   73.127   4.9154 0.9150696E-01 7.384547 
1 1 1    5   -3   28 o   39.192   3.4921   39.966   4.0118   38.418   5.7171 1.548416 6.984280 
1 1 1    5   -3   29 o   35.620   3.9615   26.481   6.1545   44.758   4.9895 -18.27743 7.922927 
1 1 1    5   -3   30 o   21.858   5.7536   25.489   8.9699   18.227   7.2079 7.261354 11.50710 
1 1 1    5   -3   31 o   16.851   5.3392   14.616   6.1988   19.085   8.6950 -4.468871 10.67840 
1 1 1    5   -2    0 o  168.702   4.7048  167.530   6.7504  169.875   6.5552 -2.345200 9.409504 
1 1 1    5   -2    1 o  189.863   7.9441  189.863   7.9441  ?   ?       ?      ? 
1 1 1    5   -2    2 o   16.581   1.4876   16.675   1.7107   16.487   2.4342 0.1886063 2.975178 
1 1 1    5   -2    3 o  207.633   6.7938  206.301   9.5871  208.964   9.6287 -2.662399 13.58767 
1 1 1    5   -2    4 o  124.175   3.2876  124.615   4.7530  123.735   4.5434 0.8793564 6.575215 
1 1 1    5   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -2    8 o  327.995   8.8144  328.576   12.434  327.414   12.496 1.162476 17.62875 
1 1 1    5   -2    9 o  340.335   9.6233  331.528   12.534  349.143   14.606 -17.61456 19.24660 
1 1 1    5   -2   10 f  332.031   8.4474  321.036   12.334  343.026   11.546 -21.98956 16.89478 
1 1 1    5   -2   11 o  178.436   5.0634  162.124   7.4962  194.749   6.8088 -32.62489 10.12682 
1 1 1    5   -2   12 o  127.121   3.9506  124.376   5.6358  129.866   5.5377 -5.490005 7.901173 
1 1 1    5   -2   13 o  224.405   6.1111  216.930   8.9979  231.881   8.2715 -14.95116 12.22212 
1 1 1    5   -2   14 o   77.228   2.3386   76.021   3.3033   78.435   3.3112 -2.413475 4.677193 
1 1 1    5   -2   15 o   78.665   2.7285   78.610   4.2421   78.720   3.4328 -0.1098175 5.457050 
1 1 1    5   -2   16 o  142.203   4.4308  115.980   6.8988  168.426   5.5618 -52.44523 8.861511 
1 1 1    5   -2   17 o  192.185   5.6762  169.340   8.6162  215.030   7.3916 -45.68967 11.35232 
1 1 1    5   -2   18 o   73.081   2.7832   68.607   3.8411   77.555   4.0288 -8.947792 5.566447 
1 1 1    5   -2   19 f   61.953   2.6053   56.911   3.7636   66.995   3.6035 -10.08424 5.210613 
1 1 1    5   -2   20 o   68.288   2.8200   48.857   4.8043   87.718   2.9541 -38.86158 5.639922 
1 1 1    5   -2   21 o   23.304   4.6032   22.169   6.7115   24.439   6.3020 -2.269329 9.206453 
1 1 1    5   -2   22 o   62.055   2.9888   60.748   3.5252   63.361   4.8274 -2.613163 5.977528 
1 1 1    5   -2   23 o   83.659   4.2753   83.659   4.2753  ?   ?       ?      ? 
1 1 1    5   -2   24 o   33.000   3.6377   29.517   4.8477   36.483   5.4252 -6.966221 7.275499 
1 1 1    5   -2   25 o   29.026   3.7989   15.363   6.0730   42.690   4.5657 -27.32694 7.597784 
1 1 1    5   -2   26 o   75.030   3.3737   74.804   4.3911   75.255   5.1231 -0.4508133 6.747438 
1 1 1    5   -2   27 o   71.370   3.4577   69.075   4.2635   73.665   5.4448 -4.589928 6.915450 
1 1 1    5   -2   28 o   16.163   4.9106   16.940   7.3764   15.385   6.4843 1.555916 9.821235 
1 1 1    5   -2   29 o   72.286   2.9870   73.499   3.9113   71.073   4.5157 2.425858 5.974071 
1 1 1    5   -2   30 o   27.323   4.3401   25.759   6.1453   28.886   6.1305 -3.127491 8.680285 
1 1 1    5   -2   31 o   27.979   5.2523   29.543   7.2364   26.414   7.6145 3.128651 10.50456 
1 1 1    5   -2   32 o   17.827   4.9184   16.689   6.4310   18.966   7.4435 -2.276274 9.836860 
1 1 1    5   -1    0 o  109.998   2.9983  106.561   4.2624  113.436   4.2178 -6.874405 5.996525 
1 1 1    5   -1    1 o  263.960   7.0416  266.679   10.031  261.241   9.8848 5.438599 14.08313 
1 1 1    5   -1    2 o  208.890   7.3209  208.890   7.3209  ?   ?       ?      ? 
1 1 1    5   -1    3 o  140.636   4.0127  156.699   5.2017  124.574   6.1115 32.12528 8.025453 
1 1 1    5   -1    4 o  201.278   8.0375  201.278   8.0375  ?   ?       ?      ? 
1 1 1    5   -1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -1    6 o  175.679   7.2990  175.679   7.2990  ?   ?       ?      ? 
1 1 1    5   -1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   -1    8 o  225.125   8.2431  ?   ?   225.125   8.2431      ?      ? 
1 1 1    5   -1    9 o  140.028   3.9205  138.404   5.9458  141.651   5.1115 -3.246948 7.840925 
1 1 1    5   -1   10 o  439.069   13.433  423.091   20.783  455.046   17.025 -31.95480 26.86559 
1 1 1    5   -1   11 o  286.722   7.7645  278.398   11.010  295.047   10.951 -16.64862 15.52891 
1 1 1    5   -1   12 o  213.916   5.6460  202.219   8.1950  225.612   7.7686 -23.39282 11.29199 
1 1 1    5   -1   13 o  133.012   3.5930  132.326   5.2929  133.697   4.8604 -1.371445 7.186014 
1 1 1    5   -1   14 o  290.906   8.4975  290.278   11.142  291.534   12.833 -1.256317 16.99493 
1 1 1    5   -1   15 o  206.338   6.8124  211.744   10.797  200.933   8.3107 10.81151 13.62473 
1 1 1    5   -1   16 o  136.095   4.2574  135.994   6.8805  136.196   5.0160 -0.2019196 8.514838 
1 1 1    5   -1   17 o   56.595   3.4066  ?   ?    56.595   3.4066      ?      ? 
1 1 1    5   -1   18 o   82.935   3.6815   82.935   3.6815  ?   ?       ?      ? 
1 1 1    5   -1   19 o  268.038   11.885  268.038   11.885  ?   ?       ?      ? 
1 1 1    5   -1   20 o   72.281   3.7089   72.281   3.7089  ?   ?       ?      ? 
1 1 1    5   -1   21 o   47.568   3.3851   47.568   3.3851  ?   ?       ?      ? 
1 1 1    5   -1   22 o   68.586   3.0636   68.808   4.0618   68.365   4.5875 0.4436493 6.127232 
1 1 1    5   -1   23 o   45.885   2.8984   44.310   3.6361   47.461   4.5147 -3.151062 5.796850 
1 1 1    5   -1   24 o   41.854   3.1479   38.242   4.2011   45.465   4.6892 -7.222610 6.295865 
1 1 1    5   -1   25 o   54.620   3.5343   55.255   4.2010   53.985   5.6848 1.269958 7.068599 
1 1 1    5   -1   26 o   42.304   3.3415   46.287   3.7472   38.321   5.5338 7.965614 6.683092 
1 1 1    5   -1   27 o   23.209   4.4770   14.516   5.8761   31.902   6.7562 -17.38599 8.954064 
1 1 1    5   -1   28 o   16.035   4.3751   17.746   6.2181   14.323   6.1562 3.423272 8.750113 
1 1 1    5   -1   29 o   48.160   3.4039   36.174   4.9637   60.147   4.6591 -23.97249 6.807744 
1 1 1    5   -1   30 o   17.505   4.5729   19.012   6.4959   15.998   6.4380 3.013476 9.145756 
1 1 1    5   -1   31 o   17.532   4.7289   13.736   5.7998   21.327   7.4706 -7.591325 9.457711 
1 1 1    5   -1   32 o   27.814   4.4991   33.489   4.8960   22.139   7.5497 11.34963 8.998256 
1 1 1    5    0    0 o  213.398   8.2764  213.398   8.2764  ?   ?       ?      ? 
1 1 1    5    0    1 o  100.549   2.8245  100.188   4.0109  100.911   3.9779 -0.7228699 5.649024 
1 1 1    5    0    2 o   54.028   1.8431   55.338   2.2623   52.717   2.9104 2.620750 3.686233 
1 1 1    5    0    3 o  257.658   10.709  257.658   10.709  ?   ?       ?      ? 
1 1 1    5    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    5 o   49.260   2.2650   47.177   3.2593   51.344   3.1460 -4.167553 4.529955 
1 1 1    5    0    6 o   57.601   2.9376   57.601   2.9376  ?   ?       ?      ? 
1 1 1    5    0    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0    9 o  201.092   7.8127  112.202   13.948  289.981   7.0425 -177.7789 15.62530 
1 1 1    5    0   10 o  263.744   9.7730  ?   ?   263.744   9.7730      ?      ? 
1 1 1    5    0   11 o  190.386   5.1958  188.759   7.4809  192.013   7.2125 -3.253357 10.39154 
1 1 1    5    0   12 o   55.510   3.4568   20.601   6.4572   90.419   2.4703 -69.81767 6.913584 
1 1 1    5    0   13 o   34.273   2.1657   24.998   3.4001   43.548   2.6833 -18.55056 4.331375 
1 1 1    5    0   14 o   52.734   2.2742   39.296   3.5711   66.171   2.8170 -26.87485 4.548474 
1 1 1    5    0   15 o   47.837   3.3509   18.386   5.8577   77.289   3.2559 -58.90298 6.701763 
1 1 1    5    0   16 o  201.722   6.5642  205.792   10.451  197.651   7.9462 8.141769 13.12844 
1 1 1    5    0   17 o  127.747   3.7257  129.118   4.9919  126.376   5.5320 2.742203 7.451303 
1 1 1    5    0   18 o   39.685   2.2377   39.949   3.0271   39.422   3.2963 0.5270348 4.475408 
1 1 1    5    0   19 o  136.233   4.9879  104.906   7.5026  167.560   6.5746 -62.65454 9.975703 
1 1 1    5    0   20 o  151.150   4.8969  147.809   6.6749  154.491   7.1669 -6.681992 9.793768 
1 1 1    5    0   21 o  109.999   3.8366  109.346   5.1306  110.652   5.7057 -1.305244 7.673209 
1 1 1    5    0   22 o   22.274   3.9887   16.311   5.6107   28.238   5.6709 -11.92684 7.977453 
1 1 1    5    0   23 f   59.995   3.7326   59.995   3.7326  ?   ?       ?      ? 
1 1 1    5    0   24 o   62.822   4.0090   62.822   4.0090  ?   ?       ?      ? 
1 1 1    5    0   25 o  111.913   5.9414  111.913   5.9414  ?   ?       ?      ? 
1 1 1    5    0   26 o   89.651   4.7901   89.651   4.7901  ?   ?       ?      ? 
1 1 1    5    0   27 o   35.761   4.0083   40.936   4.7026   30.587   6.4924 10.34932 8.016594 
1 1 1    5    0   28 o   24.556   4.5730   22.700   5.9317   26.413   6.9617 -3.712980 9.146060 
1 1 1    5    0   29 o   65.271   3.2354   68.214   4.2286   62.327   4.8981 5.887428 6.470829 
1 1 1    5    0   30 o   40.178   3.4511   33.067   5.2102   47.289   4.5269 -14.22256 6.902121 
1 1 1    5    0   31 o   49.828   3.4529   50.387   4.5406   49.270   5.2032 1.116829 6.905847 
1 1 1    5    0   32 o   13.919   4.3276   10.893   5.0987   16.945   6.9939 -6.051621 8.655167 
1 1 1    5    0   33 o   50.531   4.2159   55.423   4.0409   45.638   7.4003 9.785702 8.431729 
1 1 1    5    1    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    1 f   69.159   2.0127   69.152   2.8037   69.167   2.8885 -0.1482391E-01 4.025459 
1 1 1    5    1    2 o  104.169   3.1332  123.163   3.8127   85.175   4.9730 37.98779 6.266384 
1 1 1    5    1    3 o   55.372   1.8464   56.818   2.3833   53.925   2.8208 2.892754 3.692864 
1 1 1    5    1    4 o   91.832   2.8381   95.232   3.8537   88.432   4.1677 6.799553 5.676285 
1 1 1    5    1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    7 f  122.771   5.1519  122.771   5.1519  ?   ?       ?      ? 
1 1 1    5    1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    9 o  239.683   7.5666  159.622   12.967  319.744   7.8026 -160.1219 15.13316 
1 1 1    5    1   10 o   29.075   1.8238   25.026   2.7275   33.124   2.4219 -8.098106 3.647579 
1 1 1    5    1   11 o  294.255   9.9625  236.261   13.484  352.249   14.669 -115.9878 19.92498 
1 1 1    5    1   12 o  161.951   6.7211   83.604   11.902  240.299   6.2474 -156.6953 13.44225 
1 1 1    5    1   13 o   90.334   2.7596   89.440   3.8402   91.228   3.9641 -1.787971 5.519173 
1 1 1    5    1   14 o  150.216   4.6217  163.284   5.7759  137.148   7.2167 26.13589 9.243493 
1 1 1    5    1   15 o   42.370   2.1514   48.751   2.6986   35.988   3.3514 12.76286 4.302826 
1 1 1    5    1   16 o  123.815   7.3643   43.461   13.586  204.169   5.6880 -160.7077 14.72868 
1 1 1    5    1   17 o  176.262   5.0332  177.427   7.0573  175.097   7.1784 2.330078 10.06650 
1 1 1    5    1   18 f  111.507   3.4638  101.172   4.7750  121.842   5.0190 -20.66966 6.927554 
1 1 1    5    1   19 o   20.119   3.6040   17.243   5.1886   22.995   5.0033 -5.751745 7.207976 
1 1 1    5    1   20 o   25.724   3.4655   21.433   5.5640   30.015   4.1329 -8.582745 6.930983 
1 1 1    5    1   21 o  130.315   4.8773  135.716   6.6539  124.914   7.1329 10.80255 9.754617 
1 1 1    5    1   22 o   34.350   2.9630   36.198   3.7325   32.503   4.6027 3.694927 5.925938 
1 1 1    5    1   23 f  110.024   4.7835  124.532   6.0263   95.516   7.4304 29.01598 9.566968 
1 1 1    5    1   24 o   75.081   4.1234   75.081   4.1234  ?   ?       ?      ? 
1 1 1    5    1   25 o   44.334   3.0828   44.337   3.8321   44.330   4.8301 0.7602692E-02 6.165651 
1 1 1    5    1   26 o   57.292   4.8720   57.292   4.8720  ?   ?       ?      ? 
1 1 1    5    1   27 o   73.404   3.6067   73.829   4.4361   72.980   5.6880 0.8486481 7.213302 
1 1 1    5    1   28 o   13.469   5.5713   13.469   5.5713  ?   ?       ?      ? 
1 1 1    5    1   29 o   61.074   3.0877   61.565   3.8187   60.584   4.8531 0.9809494 6.175342 
1 1 1    5    1   30 o   32.502   4.7381   31.769   7.1601   33.234   6.2074 -1.465868 9.476244 
1 1 1    5    1   31 o   47.310   4.0328   28.004   6.5390   66.616   4.7217 -38.61176 8.065522 
1 1 1    5    1   32 o   17.741   4.7796   19.329   6.6263   16.153   6.8899 3.175966 9.559155 
1 1 1    5    1   33 o   15.514   5.0309   15.753   7.1753   15.275   7.0538 0.4782181 10.06188 
1 1 1    5    2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2    1 o  112.917   3.5898  137.424   4.2657   88.409   5.7749 49.01440 7.179548 
1 1 1    5    2    2 o   96.911   3.9546   96.911   3.9546  ?   ?       ?      ? 
1 1 1    5    2    3 o   82.291   2.8409   92.388   3.8157   72.194   4.2100 20.19419 5.681850 
1 1 1    5    2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2    5 f  111.101   6.3153   45.285   11.807  176.917   4.4849 -131.6319 12.63053 
1 1 1    5    2    6 o  118.293   5.4407   62.948   9.2727  173.639   5.6939 -110.6904 10.88133 
1 1 1    5    2    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2    9 o  342.268   14.052  ?   ?   342.268   14.052      ?      ? 
1 1 1    5    2   10 o  475.987   19.583  ?   ?   475.987   19.583      ?      ? 
1 1 1    5    2   11 o  249.889   6.6951  249.709   9.3048  250.069   9.6289 -0.3603363 13.39011 
1 1 1    5    2   12 o  120.949   3.4640  114.092   5.1540  127.805   4.6295 -13.71355 6.927943 
1 1 1    5    2   13 f  154.962   4.4214  150.378   6.4973  159.545   5.9983 -9.166595 8.842787 
1 1 1    5    2   14 o  149.829   4.2320  147.599   6.0062  152.059   5.9637 -4.460190 8.464006 
1 1 1    5    2   15 o  118.216   4.0834  142.436   5.0422   93.996   6.4243 48.44046 8.166742 
1 1 1    5    2   16 o  108.977   3.4523  103.651   4.4724  114.303   5.2604 -10.65215 6.904628 
1 1 1    5    2   17 o   99.320   2.9620  100.162   4.2149   98.477   4.1629 1.684944 5.924059 
1 1 1    5    2   18 o   90.220   3.4677   57.060   5.9667  123.381   3.5351 -66.32117 6.935306 
1 1 1    5    2   19 o  148.441   4.8185  152.088   6.2499  144.794   7.3356 7.294891 9.637035 
1 1 1    5    2   20 o   13.040   3.5953   10.169   4.6003   15.910   5.5265 -5.740928 7.190601 
1 1 1    5    2   21 o   73.484   3.5088   73.484   3.5088  ?   ?       ?      ? 
1 1 1    5    2   22 o   55.508   2.3374   53.628   3.4677   57.388   3.1351 -3.760395 4.674809 
1 1 1    5    2   23 o   84.284   6.1295   31.461   9.7354  137.108   7.4502 -105.6473 12.25896 
1 1 1    5    2   24 o   48.280   2.8532   48.761   3.6211   47.798   4.4103 0.9630051 5.706388 
1 1 1    5    2   25 o   28.541   3.8249   32.229   4.2970   24.852   6.3289 7.376640 7.649740 
1 1 1    5    2   26 o   35.054   4.3726   35.054   4.3726  ?   ?       ?      ? 
1 1 1    5    2   27 o   59.040   2.9797   53.574   3.9147   64.506   4.4932 -10.93118 5.959361 
1 1 1    5    2   28 o   68.835   3.3036   66.271   4.0482   71.398   5.2217 -5.127533 6.607106 
1 1 1    5    2   29 o   16.176   5.1478   12.033   5.4259   20.319   8.7499 -8.286441 10.29569 
1 1 1    5    2   30 o   28.071   4.3704   24.803   5.9812   31.339   6.3740 -6.536598 8.740857 
1 1 1    5    2   31 o   53.232   3.0773   53.341   3.8759   53.123   4.7808 0.2174263 6.154579 
1 1 1    5    2   32 o   16.335   4.5100   12.869   5.5589   19.802   7.1035 -6.933148 9.020038 
1 1 1    5    2   33 o   31.835   4.5526   38.676   4.5544   24.994   7.8844 13.68134 9.105281 
1 1 1    5    3    0 o  160.960   4.5214  159.197   5.6772  162.722   7.0387 -3.524811 9.042840 
1 1 1    5    3    1 o  115.636   4.2362  115.636   4.2362  ?   ?       ?      ? 
1 1 1    5    3    2 o   88.335   2.5249   95.467   3.3013   81.203   3.8212 14.26405 5.049750 
1 1 1    5    3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3    4 o   54.383   3.9457   54.383   3.9457  ?   ?       ?      ? 
1 1 1    5    3    5 o  112.322   4.2395  147.061   5.5006   77.583   6.4527 69.47741 8.479023 
1 1 1    5    3    6 o  127.973   5.5980  127.973   5.5980  ?   ?       ?      ? 
1 1 1    5    3    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   10 o   68.380   2.1377   67.939   3.1985   68.820   2.8370 -0.8804092 4.275341 
1 1 1    5    3   11 o   75.206   2.2397   74.247   3.3512   76.165   2.9722 -1.918228 4.479387 
1 1 1    5    3   12 o  269.856   9.3223  323.286   13.853  216.426   12.479 106.8601 18.64462 
1 1 1    5    3   13 o   28.002   2.6417   12.359   4.6993   43.646   2.4148 -31.28768 5.283438 
1 1 1    5    3   14 o  175.984   6.2410  114.740   10.506  237.227   6.7393 -122.4864 12.48207 
1 1 1    5    3   15 o  212.878   5.9761  215.179   8.3814  210.577   8.5211 4.602249 11.95227 
1 1 1    5    3   16 o  128.998   3.6437  128.798   5.0790  129.198   5.2260 -0.3995667 7.287496 
1 1 1    5    3   17 o  163.497   5.0137  168.622   7.6486  158.372   6.4844 10.25008 10.02740 
1 1 1    5    3   18 o   68.261   3.6751   34.093   6.4536  102.428   3.5180 -68.33540 7.350233 
1 1 1    5    3   19 o   69.798   2.3330   66.950   3.3476   72.645   3.2502 -5.695747 4.665901 
1 1 1    5    3   20 o  110.417   3.3746  109.641   4.6994  111.193   4.8442 -1.551964 6.749135 
1 1 1    5    3   21 o   61.738   2.7125   59.326   3.8751   64.150   3.7967 -4.823898 5.425038 
1 1 1    5    3   22 o   66.412   4.6955   26.914   7.9505  105.909   4.9979 -78.99563 9.390912 
1 1 1    5    3   23 o  152.751   5.6164  141.520   7.8546  163.983   8.0300 -22.46278 11.23275 
1 1 1    5    3   24 o   77.454   3.9238   77.454   3.9238  ?   ?       ?      ? 
1 1 1    5    3   25 o   57.626   3.1179   58.461   3.9522   56.791   4.8233 1.669765 6.235710 
1 1 1    5    3   26 f   18.614   4.1146   10.837   4.9527   26.390   6.5720 -15.55294 8.229271 
1 1 1    5    3   27 o   36.158   3.1028   33.612   4.7938   38.703   3.9407 -5.090885 6.205593 
1 1 1    5    3   28 o   48.843   3.2387   51.179   3.9529   46.507   5.1313 4.672352 6.477342 
1 1 1    5    3   29 o   35.901   3.4784   32.190   4.5965   39.612   5.2220 -7.422749 6.956831 
1 1 1    5    3   30 o   16.983   4.6680   14.650   5.9833   19.315   7.1667 -4.665746 9.336091 
1 1 1    5    3   31 o   18.895   4.5550   18.163   6.0538   19.628   6.8075 -1.464161 9.109902 
1 1 1    5    3   32 o   23.844   4.9294   26.601   5.9156   21.086   7.8867 5.514433 9.858704 
1 1 1    5    3   33 o   20.545   4.3888   25.896   5.9507   15.194   6.4524 10.70207 8.777515 
1 1 1    5    3   34 o   12.236   4.0053   11.135   5.2096   13.337   6.0853 -2.202351 8.010675 
1 1 1    5    4    0 o  128.958   4.5534  128.958   4.5534  ?   ?       ?      ? 
1 1 1    5    4    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    3 f  137.163   5.3308  137.163   5.3308  ?   ?       ?      ? 
1 1 1    5    4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    5 o   48.052   4.0123   48.052   4.0123  ?   ?       ?      ? 
1 1 1    5    4    6 o   15.353   2.7376   15.353   2.7376  ?   ?       ?      ? 
1 1 1    5    4    7 o   71.612   4.5244  ?   ?    71.612   4.5244      ?      ? 
1 1 1    5    4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   10 o  200.280   5.6155  202.277   7.7819  198.282   8.0979 3.995010 11.23092 
1 1 1    5    4   11 o  305.433   14.203  305.433   14.203  ?   ?       ?      ? 
1 1 1    5    4   12 o  220.944   6.2746  191.394   9.7081  250.494   7.9520 -59.10077 12.54917 
1 1 1    5    4   13 o  190.086   7.4738  109.385   13.025  270.786   7.3340 -161.4018 14.94769 
1 1 1    5    4   14 o   16.057   4.6316   16.057   4.6316  ?   ?       ?      ? 
1 1 1    5    4   15 o   97.934   5.9677   30.560   11.281  165.309   3.8987 -134.7486 11.93532 
1 1 1    5    4   16 o   32.784   2.5174   9.5508   4.3273   56.017   2.5737 -46.46664 5.034830 
1 1 1    5    4   17 o   20.093   4.7799   20.093   4.7799  ?   ?       ?      ? 
1 1 1    5    4   18 o  121.020   6.8601   49.658   12.818  192.381   4.8923 -142.7229 13.72010 
1 1 1    5    4   19 o   65.395   3.0463   41.000   5.3113   89.791   2.9848 -48.79047 6.092502 
1 1 1    5    4   20 o  176.373   8.3316  176.373   8.3316  ?   ?       ?      ? 
1 1 1    5    4   21 o   92.464   3.2342   88.323   4.1322   96.606   4.9765 -8.282593 6.468440 
1 1 1    5    4   22 o   82.846   2.6219   83.508   3.8734   82.185   3.5345 1.323906 5.243713 
1 1 1    5    4   23 o   94.975   4.5793   94.975   4.5793  ?   ?       ?      ? 
1 1 1    5    4   24 o  140.959   5.5733  151.153   6.9432  130.764   8.7199 20.38879 11.14656 
1 1 1    5    4   25 o   26.394   4.6196   29.174   6.4992   23.613   6.5669 5.560516 9.239272 
1 1 1    5    4   26 o   18.264   4.4344   16.782   5.9993   19.745   6.5318 -2.962933 8.868837 
1 1 1    5    4   27 o   28.892   4.0528   20.000   6.2482   37.783   5.1634 -17.78321 8.105637 
1 1 1    5    4   28 f   68.317   2.8308   63.697   4.6232   72.937   3.2680 -9.240093 5.661635 
1 1 1    5    4   29 o   54.211   3.7228   57.041   4.1258   51.381   6.1981 5.660118 7.445651 
1 1 1    5    4   30 f   18.658   4.7404   18.116   6.2367   19.200   7.1406 -1.083683 9.480792 
1 1 1    5    4   31 o   20.981   5.7459   22.569   8.9378   19.393   7.2234 3.175852 11.49179 
1 1 1    5    4   32 o   15.211   4.3619   12.465   5.5086   17.957   6.7645 -5.492185 8.723709 
1 1 1    5    4   33 o   14.364   4.2840   12.560   5.6112   16.168   6.4750 -3.608015 8.568002 
1 1 1    5    4   34 o   28.756   4.3518   31.428   5.1069   26.084   7.0478 5.344656 8.703580 
1 1 1    5    5    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    1 o  102.791   3.7259  102.791   3.7259  ?   ?       ?      ? 
1 1 1    5    5    2 o   90.815   2.5966   93.281   3.2307   88.348   4.0658 4.933205 5.193110 
1 1 1    5    5    3 o  238.558   10.839  238.558   10.839  ?   ?       ?      ? 
1 1 1    5    5    4 o   96.243   3.7616   62.445   6.0114  130.040   4.5234 -67.59554 7.523179 
1 1 1    5    5    5 o   55.411   3.4730  ?   ?    55.411   3.4730      ?      ? 
1 1 1    5    5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    7 o   83.483   4.4520  ?   ?    83.483   4.4520      ?      ? 
1 1 1    5    5    8 o   88.503   3.6967   88.503   3.6967  ?   ?       ?      ? 
1 1 1    5    5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   10 o   54.859   2.6240  ?   ?    54.859   2.6240      ?      ? 
1 1 1    5    5   11 o  150.514   4.5896  145.808   6.4384  155.221   6.5426 -9.412491 9.179218 
1 1 1    5    5   12 o   57.054   2.0639   58.960   2.9428   55.148   2.8945 3.811871 4.127753 
1 1 1    5    5   13 o  103.784   3.0166   98.801   4.1585  108.767   4.3710 -9.966354 6.033099 
1 1 1    5    5   14 o   50.391   3.5023   16.129   6.2283   84.652   3.2049 -68.52347 7.004512 
1 1 1    5    5   15 o  369.348   13.935  369.348   13.935  ?   ?       ?      ? 
1 1 1    5    5   16 o  214.827   6.4819  261.134   8.0081  168.521   10.195 92.61325 12.96374 
1 1 1    5    5   17 o  180.524   5.1670  161.116   7.8278  199.932   6.7467 -38.81633 10.33408 
1 1 1    5    5   18 o  147.678   7.8870   69.118   14.210  226.238   6.8471 -157.1194 15.77392 
1 1 1    5    5   19 o  117.690   7.4332   36.123   13.603  199.257   5.9967 -163.1345 14.86647 
1 1 1    5    5   20 o   57.454   3.6744   14.396   6.3919  100.512   3.6259 -86.11651 7.348739 
1 1 1    5    5   21 o   12.927   5.3057   12.927   5.3057  ?   ?       ?      ? 
1 1 1    5    5   22 o   21.588   5.9719   21.588   5.9719  ?   ?       ?      ? 
1 1 1    5    5   23 o   14.821   5.9683   14.821   5.9683  ?   ?       ?      ? 
1 1 1    5    5   24 o   16.787   6.0277   16.787   6.0277  ?   ?       ?      ? 
1 1 1    5    5   25 o   50.850   4.2154   20.303   7.1675   81.397   4.4391 -61.09380 8.430835 
1 1 1    5    5   26 o   16.557   4.4283   15.602   5.9733   17.511   6.5389 -1.908992 8.856526 
1 1 1    5    5   27 o   39.438   4.2375   16.348   6.4978   62.528   5.4411 -46.17985 8.475086 
1 1 1    5    5   28 o   67.884   5.1960   27.644   8.5085  108.123   5.9664 -80.47908 10.39195 
1 1 1    5    5   29 o   17.808   4.5815   14.363   6.0210   21.253   6.9072 -6.890386 9.163058 
1 1 1    5    5   30 f   13.060   4.0601   13.641   5.8644   12.479   5.6167 1.162072 8.120287 
1 1 1    5    5   31 o   16.803   4.9492   12.848   5.6177   20.757   8.1498 -7.909002 9.898389 
1 1 1    5    5   32 o   39.298   3.4026   40.338   4.8408   38.257   4.7829 2.081413 6.805106 
1 1 1    5    5   33 o   17.969   4.7017   19.159   6.5301   16.778   6.7663 2.380600 9.403430 
1 1 1    5    5   34 o   26.175   4.8688   27.778   6.5479   24.573   7.2073 3.205183 9.737523 
1 1 1    5    6    0 o  110.836   2.7354  113.645   3.1222  108.027   4.4925 5.617416 5.470834 
1 1 1    5    6    1 o   77.656   2.3023   83.976   2.9366   71.335   3.5467 12.64017 4.604619 
1 1 1    5    6    2 o  104.857   2.9324  106.975   3.8891  102.738   4.3900 4.236198 5.864866 
1 1 1    5    6    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6    4 o  143.933   5.3612  143.933   5.3612  ?   ?       ?      ? 
1 1 1    5    6    5 o  108.944   2.9581  109.340   3.9561  108.548   4.3988 0.7926254 5.916128 
1 1 1    5    6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6    8 o   68.272   2.9386   68.272   2.9386  ?   ?       ?      ? 
1 1 1    5    6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   11 o  331.882   12.002  ?   ?   331.882   12.002      ?      ? 
1 1 1    5    6   12 o  146.442   5.3955   93.610   9.1642  199.275   5.6977 -105.6646 10.79097 
1 1 1    5    6   13 o  449.911   15.859  436.365   22.567  463.457   22.289 -27.09183 31.71878 
1 1 1    5    6   14 o   90.496   3.6194  117.183   4.9018   63.809   5.3266 53.37403 7.238791 
1 1 1    5    6   15 o  123.880   4.1509  104.855   6.2334  142.905   5.4830 -38.05002 8.301749 
1 1 1    5    6   16 o  205.242   7.2294  214.827   10.851  195.658   9.5553 19.16855 14.45872 
1 1 1    5    6   17 o   95.912   2.9167   98.634   3.7249   93.190   4.4893 5.444176 5.833408 
1 1 1    5    6   18 o  126.759   5.7903   72.943   9.4978  180.575   6.6259 -107.6322 11.58062 
1 1 1    5    6   19 o  112.676   7.3324   35.544   12.534  189.807   7.6131 -154.2623 14.66488 
1 1 1    5    6   20 o   20.833   3.6379   24.442   4.8715   17.225   5.4042 7.217403 7.275799 
1 1 1    5    6   21 o  169.659   6.3385  167.900   8.0657  171.418   9.7801 -3.518143 12.67697 
1 1 1    5    6   22 o  118.310   4.8491  102.342   6.1317  134.278   7.5137 -31.93560 9.698153 
1 1 1    5    6   23 o   97.766   6.0203   58.369   7.5921  137.162   9.3454 -78.79234 12.04060 
1 1 1    5    6   24 o   47.309   4.0753   19.441   6.7300   75.178   4.5979 -55.73759 8.150681 
1 1 1    5    6   25 o   17.275   6.1962   17.275   6.1962  ?   ?       ?      ? 
1 1 1    5    6   26 o   21.504   4.3127   14.851   5.9551   28.156   6.2397 -13.30468 8.625392 
1 1 1    5    6   27 o   21.622   4.5422   16.711   6.1587   26.534   6.6781 -9.823143 9.084434 
1 1 1    5    6   28 o   26.367   3.6912   15.437   6.1721   37.298   4.0503 -21.86047 7.382431 
1 1 1    5    6   29 o   57.652   4.7819   20.483   7.7537   94.821   5.5990 -74.33755 9.563885 
1 1 1    5    6   30 o   17.334   4.5364   17.777   6.4764   16.891   6.3538 0.8860283 9.072738 
1 1 1    5    6   31 o   14.647   4.0271   9.7178   4.6983   19.576   6.5420 -9.858559 8.054286 
1 1 1    5    6   32 f   16.311   4.5061   13.091   5.7768   19.531   6.9173 -6.439901 9.012218 
1 1 1    5    6   33 o   21.278   4.2408   13.222   5.8014   29.334   6.1872 -16.11177 8.481595 
1 1 1    5    6   34 o   16.199   4.6326   14.680   6.2510   17.718   6.8387 -3.038484 9.265103 
1 1 1    5    7    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    1 o  217.408   5.6245  217.408   5.6245  ?   ?       ?      ? 
1 1 1    5    7    2 o  154.417   4.0160  158.957   5.3638  149.876   5.9785 9.080719 8.032027 
1 1 1    5    7    3 o  169.583   6.5454  169.583   6.5454  ?   ?       ?      ? 
1 1 1    5    7    4 o  188.767   6.8379  188.767   6.8379  ?   ?       ?      ? 
1 1 1    5    7    5 o  229.548   13.406  102.423   24.028  356.673   11.898 -254.2501 26.81237 
1 1 1    5    7    6 o   77.123   3.9747   77.123   3.9747  ?   ?       ?      ? 
1 1 1    5    7    7 o  139.226   5.2108  139.226   5.2108  ?   ?       ?      ? 
1 1 1    5    7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    9 o  150.214   6.0827  150.214   6.0827  ?   ?       ?      ? 
1 1 1    5    7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7   11 f  116.827   3.2444  115.668   4.7659  117.986   4.4034 -2.317665 6.488721 
1 1 1    5    7   12 o  176.100   5.0721  163.566   7.6575  188.635   6.6534 -25.06853 10.14422 
1 1 1    5    7   13 o  264.902   10.427  264.902   10.427  ?   ?       ?      ? 
1 1 1    5    7   14 o  214.291   6.0845  208.375   8.7840  220.208   8.4217 -11.83241 12.16895 
1 1 1    5    7   15 o  245.824   6.5673  263.792   8.7898  227.857   9.7600 35.93413 13.13459 
1 1 1    5    7   16 o   39.680   2.9579   14.981   5.2816   64.379   2.6648 -49.39719 5.915752 
1 1 1    5    7   17 o   72.695   2.4075   72.364   3.4366   73.025   3.3725 -0.6614304 4.814921 
1 1 1    5    7   18 o   37.117   2.8416   10.867   4.7765   63.367   3.0796 -52.49936 5.683251 
1 1 1    5    7   19 o  139.306   4.0224  147.507   5.1376  131.104   6.1906 16.40335 8.044764 
1 1 1    5    7   20 o   61.435   2.8922   42.433   4.7221   80.438   3.3409 -38.00526 5.784442 
1 1 1    5    7   21 o   42.769   3.5456   14.567   5.9802   70.970   3.8107 -56.40317 7.091121 
1 1 1    5    7   22 o  171.257   5.7262  174.579   7.3309  167.935   8.7987 6.643814 11.45243 
1 1 1    5    7   23 o  143.082   5.6031  138.333   7.3117  147.832   8.4923 -9.498901 11.20628 
1 1 1    5    7   24 o  155.528   7.4123   97.381   11.443  213.676   9.4246 -116.2956 14.82459 
1 1 1    5    7   25 o   69.058   5.5374   24.521   8.7437  113.595   6.7969 -89.07375 11.07474 
1 1 1    5    7   26 o   30.566   3.9721   17.014   6.4125   44.119   4.6894 -27.10494 7.944202 
1 1 1    5    7   27 o   16.814   4.4803   12.851   5.7979   20.777   6.8321 -7.925897 8.960657 
1 1 1    5    7   28 o   87.683   5.4042   87.683   5.4042  ?   ?       ?      ? 
1 1 1    5    7   29 o  117.252   5.1391  124.120   6.2419  110.383   8.1656 13.73722 10.27810 
1 1 1    5    7   30 o   48.269   3.1656   51.205   4.2839   45.334   4.6618 5.870537 6.331236 
1 1 1    5    7   31 o   51.913   3.1986   54.484   4.2017   49.342   4.8240 5.141945 6.397270 
1 1 1    5    7   32 o   44.200   3.3672   46.182   4.3836   42.219   5.1123 3.962837 6.734339 
1 1 1    5    7   33 o   16.633   4.6493   15.068   6.3284   18.198   6.8130 -3.130025 9.298651 
1 1 1    5    7   34 o   15.392   4.4573   13.701   5.8942   17.083   6.6878 -3.381926 8.914513 
1 1 1    5    8    0 o  187.288   3.6978  184.570   4.9554  190.005   5.4900 -5.435043 7.395645 
1 1 1    5    8    1 o   78.962   1.8410   78.962   1.8410  ?   ?       ?      ? 
1 1 1    5    8    2 o  179.836   4.7394  184.270   4.7690  175.402   8.1918 8.868515 9.478877 
1 1 1    5    8    3 o  113.502   3.5526  128.562   4.5034   98.441   5.4958 30.12033 7.105247 
1 1 1    5    8    4 o  225.655   9.3244  225.655   9.3244  ?   ?       ?      ? 
1 1 1    5    8    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8    6 o  157.901   4.7707  173.761   6.3305  142.042   7.1388 31.71901 9.541377 
1 1 1    5    8    7 o  135.645   4.2974  141.057   5.6664  130.233   6.4624 10.82417 8.594840 
1 1 1    5    8    8 o  142.150   5.7749  142.150   5.7749  ?   ?       ?      ? 
1 1 1    5    8    9 o  111.934   5.0407  111.934   5.0407  ?   ?       ?      ? 
1 1 1    5    8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8   11 o  145.138   5.9586  ?   ?   145.138   5.9586      ?      ? 
1 1 1    5    8   12 o   78.479   2.5410   68.440   4.2073   88.519   2.8507 -20.07921 5.082093 
1 1 1    5    8   13 o  104.536   6.6906   34.503   12.214  174.568   5.4664 -140.0648 13.38129 
1 1 1    5    8   14 o   49.547   3.4368   14.020   5.9644   85.074   3.4166 -71.05360 6.873644 
1 1 1    5    8   15 o   45.817   3.3383   17.114   6.0147   74.519   2.8983 -57.40458 6.676624 
1 1 1    5    8   16 o   54.589   2.4136   39.491   4.1080   69.686   2.5350 -30.19497 4.827190 
1 1 1    5    8   17 o  108.499   3.0312  107.262   4.1513  109.735   4.4180 -2.473061 6.062347 
1 1 1    5    8   18 o  116.719   7.2649   33.057   13.304  200.381   5.8420 -167.3234 14.52985 
1 1 1    5    8   19 o  125.215   4.1591  102.485   6.5007  147.945   5.1897 -45.46089 8.318224 
1 1 1    5    8   20 o   26.593   3.5619   27.799   5.2810   25.386   4.7813 2.413090 7.123879 
1 1 1    5    8   21 o  193.393   6.5659  188.420   8.6441  198.365   9.8855 -9.944336 13.13181 
1 1 1    5    8   22 o   35.220   5.4651   35.220   5.4651  ?   ?       ?      ? 
1 1 1    5    8   23 o   52.537   2.8908   51.072   3.7436   54.003   4.4060 -2.930454 5.781673 
1 1 1    5    8   24 o  177.037   6.6651  151.851   8.9039  202.223   9.9203 -50.37134 13.33013 
1 1 1    5    8   25 o   27.797   3.7441   15.401   5.9726   40.194   4.5168 -24.79322 7.488241 
1 1 1    5    8   26 o   13.649   5.6938   13.649   5.6938  ?   ?       ?      ? 
1 1 1    5    8   27 o   20.865   4.7176   20.919   6.4476   20.811   6.8885 0.1081333 9.435225 
1 1 1    5    8   28 f   18.892   4.7718   18.568   6.4953   19.217   6.9922 -0.6490688 9.543619 
1 1 1    5    8   29 o   22.443   4.2409   15.401   6.0805   29.486   5.9135 -14.08477 8.481833 
1 1 1    5    8   30 f   18.020   4.7588   15.309   6.2845   20.731   7.1478 -5.422042 9.517649 
1 1 1    5    8   31 o   14.051   4.2825   13.766   5.8878   14.335   6.2203 -0.5692883 8.564904 
1 1 1    5    8   32 o   30.182   4.0118   16.447   6.3989   43.916   4.8406 -27.46886 8.023564 
1 1 1    5    8   33 o   25.307   4.5020   16.844   6.4832   33.769   6.2483 -16.92451 9.004063 
1 1 1    5    8   34 o   12.083   3.9432   11.142   5.1685   13.025   5.9566 -1.882991 7.886377 
1 1 1    5    9    0 o  335.757   13.365  ?   ?   335.757   13.365      ?      ? 
1 1 1    5    9    1 o  143.674   2.8465  142.686   4.0981  144.661   3.9518 -1.974792 5.693079 
1 1 1    5    9    2 o  147.019   3.6142  152.826   4.1113  141.212   5.9454 11.61359 7.228475 
1 1 1    5    9    3 o  119.604   3.3326  132.194   3.4192  107.014   5.7213 25.17973 6.665120 
1 1 1    5    9    4 o   78.252   2.8092   64.997   4.0360   91.507   3.9086 -26.50934 5.618392 
1 1 1    5    9    5 o  149.551   5.8709  149.551   5.8709  ?   ?       ?      ? 
1 1 1    5    9    6 o  162.529   4.6154  165.677   6.3209  159.380   6.7271 6.296875 9.230808 
1 1 1    5    9    7 o  386.125   20.202  386.125   20.202  ?   ?       ?      ? 
1 1 1    5    9    8 o  256.193   8.6857  243.903   12.877  268.483   11.659 -24.57951 17.37140 
1 1 1    5    9    9 o  121.140   3.8412  122.727   5.4014  119.554   5.4630 3.172501 7.682398 
1 1 1    5    9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9   12 o  241.373   7.4383  242.006   11.642  240.740   9.2616 1.265808 14.87652 
1 1 1    5    9   13 o   99.622   2.9456   98.565   4.3028  100.679   4.0240 -2.113869 5.891220 
1 1 1    5    9   14 o   73.899   2.4816   69.024   3.8781   78.774   3.0972 -9.749413 4.963102 
1 1 1    5    9   15 o   68.391   2.7014   62.610   4.3092   74.171   3.2590 -11.56136 5.402809 
1 1 1    5    9   16 o   63.724   2.5341   49.010   4.1163   78.437   2.9566 -29.42746 5.068114 
1 1 1    5    9   17 o  103.865   3.0979   94.852   4.6366  112.879   4.1097 -18.02662 6.195762 
1 1 1    5    9   18 o  166.569   4.6011  164.262   6.4043  168.876   6.6080 -4.614532 9.202200 
1 1 1    5    9   19 o   43.080   3.2295   13.678   5.6511   72.481   3.1277 -58.80302 6.458947 
1 1 1    5    9   20 o   80.755   3.6238   53.871   5.6631  107.639   4.5228 -53.76773 7.247516 
1 1 1    5    9   21 o  115.477   3.7359  116.653   4.8840  114.302   5.6546 2.351486 7.471751 
1 1 1    5    9   22 o   65.692   3.5455   45.935   5.3280   85.450   4.6791 -39.51459 7.090959 
1 1 1    5    9   23 o  121.094   5.0114  127.129   5.2594  115.060   8.5320 12.06869 10.02279 
1 1 1    5    9   24 o  215.686   11.148  215.686   11.148  ?   ?       ?      ? 
1 1 1    5    9   25 o   24.305   4.0001   16.061   6.0604   32.549   5.2225 -16.48840 8.000161 
1 1 1    5    9   26 o   60.886   3.4231   61.028   4.0131   60.744   5.5467 0.2836037 6.846250 
1 1 1    5    9   27 o   40.236   3.3674   40.416   4.0486   40.055   5.3820 0.3605804 6.734717 
1 1 1    5    9   28 o   43.450   4.5749   20.602   7.0755   66.299   5.8015 -45.69741 9.149877 
1 1 1    5    9   29 f   33.997   3.9628   14.662   6.0015   53.333   5.1766 -38.67034 7.925609 
1 1 1    5    9   30 o   24.643   6.3323   25.809   8.4870   23.476   9.4002 2.332479 12.66464 
1 1 1    5    9   31 o   22.907   4.7306   23.105   6.5889   22.709   6.7898 0.3964424 9.461239 
1 1 1    5    9   32 o   34.150   3.8906   32.016   5.1978   36.284   5.7904 -4.268673 7.781127 
1 1 1    5    9   33 o   37.944   4.2022   27.583   6.9633   48.305   4.7060 -20.72178 8.404401 
1 1 1    5    9   34 o   13.933   4.5122   13.797   6.0681   14.068   6.6796 -0.2705288 9.024384 
1 1 1    5    9   35 o   13.263   4.1550   11.691   5.3580   14.834   6.3519 -3.142862 8.309917 
1 1 1    5   10    0 o  368.804   11.788  361.407   18.872  376.201   14.131 -14.79428 23.57632 
1 1 1    5   10    1 o  206.102   4.0544  199.839   5.3909  212.366   6.0574 -12.52765 8.108886 
1 1 1    5   10    2 o  222.907   6.4602  240.473   6.5950  205.341   11.111 35.13197 12.92048 
1 1 1    5   10    3 o   65.430   2.1202   68.266   2.1119   62.594   3.6771 5.672344 4.240469 
1 1 1    5   10    4 o  322.256   10.314  340.615   9.5561  303.898   18.281 36.71710 20.62774 
1 1 1    5   10    5 o  266.168   8.6508  262.286   9.8196  270.050   14.245 -7.764191 17.30169 
1 1 1    5   10    6 o  220.551   11.956  111.196   20.976  329.907   11.482 -218.7110 23.91290 
1 1 1    5   10    7 o  463.886   26.531  463.886   26.531  ?   ?       ?      ? 
1 1 1    5   10    8 o  248.293   9.5508  ?   ?   248.293   9.5508      ?      ? 
1 1 1    5   10    9 o  177.673   5.2036  186.427   7.2250  168.918   7.4905 17.50926 10.40714 
1 1 1    5   10   10 o   76.990   2.3497   74.083   3.3244   79.897   3.3216 -5.814705 4.699435 
1 1 1    5   10   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   10   12 o   93.659   5.9711   33.863   11.068  153.456   4.4862 -119.5929 11.94222 
1 1 1    5   10   13 o  295.408   9.4500  295.919   14.128  294.897   12.554 1.022125 18.89995 
1 1 1    5   10   14 o   68.602   2.7395   51.408   4.4494   85.795   3.1972 -34.38659 5.478979 
1 1 1    5   10   15 o   70.104   4.6462   22.742   8.4669  117.467   3.8289 -94.72565 9.292381 
1 1 1    5   10   16 o   53.680   3.6563   17.755   6.7347   89.605   2.8491 -71.85025 7.312572 
1 1 1    5   10   17 o  106.375   6.5004   30.050   12.240  182.700   4.3816 -152.6499 13.00073 
1 1 1    5   10   18 o   64.764   4.2584   19.728   7.8099  109.800   3.3971 -90.07202 8.516724 
1 1 1    5   10   19 o   61.007   2.9554   46.793   4.5759   75.221   3.7414 -28.42797 5.910744 
1 1 1    5   10   20 o   88.173   2.9301   93.657   3.8752   82.689   4.3961 10.96789 5.860223 
1 1 1    5   10   21 o   46.425   3.8341   22.306   6.5811   70.544   3.9357 -48.23815 7.668140 
1 1 1    5   10   22 o   70.360   3.1967   59.667   4.4628   81.053   4.5780 -21.38625 6.393329 
1 1 1    5   10   23 o   16.080   4.4374   12.675   5.7393   19.484   6.7693 -6.809628 8.874899 
1 1 1    5   10   24 o   59.264   4.7124   59.264   4.7124  ?   ?       ?      ? 
1 1 1    5   10   25 o   57.006   4.9026   18.332   7.4738   95.679   6.3471 -77.34780 9.805297 
1 1 1    5   10   26 o  107.592   5.1888  112.782   5.3299  102.402   8.9043 10.38033 10.37759 
1 1 1    5   10   27 o   33.186   4.0038   16.477   6.2909   49.895   4.9544 -33.41806 8.007548 
1 1 1    5   10   28 o   17.805   6.4121   17.805   6.4121  ?   ?       ?      ? 
1 1 1    5   10   29 o   35.177   4.0925   37.330   4.5579   33.024   6.7985 4.305668 8.184937 
1 1 1    5   10   30 o   35.717   3.8510   29.023   5.5266   42.411   5.3644 -13.38746 7.701907 
1 1 1    5   10   31 o   24.056   4.3812   14.389   5.9851   33.722   6.4000 -19.33371 8.762481 
1 1 1    5   10   32 o   16.693   4.6705   15.001   6.1521   18.385   7.0290 -3.384682 9.341084 
1 1 1    5   10   33 o   18.425   4.8479   17.008   6.7373   19.843   6.9725 -2.834047 9.695755 
1 1 1    5   10   34 o   19.205   5.0516   18.633   6.8735   19.778   7.4048 -1.144680 10.10326 
1 1 1    5   10   35 o   12.204   3.9794   12.668   5.7679   11.741   5.4840 0.9267941 7.958871 
1 1 1    5   11    0 o  236.898   5.7303  235.231   6.3779  238.564   9.5219 -3.333466 11.46060 
1 1 1    5   11    1 o  209.362   4.6131  195.703   5.5629  223.022   7.3605 -27.31848 9.226214 
1 1 1    5   11    2 o  268.805   5.3394  269.572   7.3751  268.037   7.7231 1.535126 10.67890 
1 1 1    5   11    3 o  307.999   8.9740  311.680   7.9796  304.317   16.077 7.362366 17.94794 
1 1 1    5   11    4 o  141.943   3.7257  143.006   3.9027  140.880   6.3476 2.126587 7.451363 
1 1 1    5   11    5 o  313.998   8.9129  319.210   9.5176  308.787   15.072 10.42255 17.82584 
1 1 1    5   11    6 o  261.760   7.5547  256.183   6.7878  267.336   13.499 -11.15359 15.10942 
1 1 1    5   11    7 o   76.202   3.3930   76.202   3.3930  ?   ?       ?      ? 
1 1 1    5   11    8 o  271.725   12.674  271.725   12.674  ?   ?       ?      ? 
1 1 1    5   11    9 o  202.046   7.5111  202.046   7.5111  ?   ?       ?      ? 
1 1 1    5   11   10 o  156.671   4.7970  153.398   6.6959  159.945   6.8708 -6.546356 9.593941 
1 1 1    5   11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   11   12 o   58.083   2.6408  ?   ?    58.083   2.6408      ?      ? 
1 1 1    5   11   13 f  215.960   6.0056  205.347   8.7403  226.574   8.2387 -21.22653 12.01120 
1 1 1    5   11   14 o   66.805   4.2673   18.118   7.6900  115.492   3.7016 -97.37350 8.534541 
1 1 1    5   11   15 o   75.717   2.4015   79.274   3.3948   72.160   3.3978 7.114601 4.803067 
1 1 1    5   11   16 o  114.520   3.6056  137.036   4.7608   92.003   5.4162 45.03316 7.211170 
1 1 1    5   11   17 o   23.174   2.8243   31.958   3.1064   14.389   4.7179 17.56831 5.648691 
1 1 1    5   11   18 o   23.558   2.9457   27.811   3.3396   19.305   4.8533 8.505913 5.891309 
1 1 1    5   11   19 o  160.238   5.1514  160.358   6.8676  160.118   7.6801 0.2400970 10.30282 
1 1 1    5   11   20 o   32.612   2.8388   31.107   4.0895   34.116   3.9383 -3.009315 5.677532 
1 1 1    5   11   21 o   73.686   5.2136   20.796   8.7363  126.575   5.6925 -105.7788 10.42728 
1 1 1    5   11   22 o   88.359   3.6081   77.201   4.8547   99.517   5.3389 -22.31564 7.216158 
1 1 1    5   11   23 o   91.295   3.0537   93.386   4.6470   89.203   3.9630 4.183220 6.107310 
1 1 1    5   11   24 o  107.641   7.2429   45.090   12.391  170.192   7.5034 -125.1023 14.48585 
1 1 1    5   11   25 o   68.107   3.0331   66.402   4.0295   69.813   4.5344 -3.411346 6.066137 
1 1 1    5   11   26 o   75.040   5.0842   38.628   8.1311  111.452   6.1057 -72.82346 10.16831 
1 1 1    5   11   27 o   55.326   2.8125   54.806   4.4832   55.846   3.3973 -1.040173 5.624973 
1 1 1    5   11   28 o   26.397   4.1925   24.236   5.7148   28.558   6.1360 -4.322269 8.385022 
1 1 1    5   11   29 f   22.836   4.6555   17.098   6.3844   28.574   6.7774 -11.47504 9.310966 
1 1 1    5   11   30 o   54.417   3.5572   54.766   4.9850   54.068   5.0760 0.6982536 7.114494 
1 1 1    5   11   31 o   49.689   3.2627   48.973   4.4624   50.405   4.7610 -1.432789 6.525388 
1 1 1    5   11   32 o   24.665   5.1978   11.828   5.3148   37.502   8.9343 -25.67477 10.39559 
1 1 1    5   11   33 o   25.246   3.5205   9.9138   4.7617   40.579   5.1867 -30.66477 7.040941 
1 1 1    5   11   34 o   19.043   5.4426   22.664   8.8096   15.422   6.3936 7.241880 10.88514 
1 1 1    5   11   35 o   16.412   4.5985   16.172   6.4921   16.652   6.5143 -0.4798717 9.196968 
1 1 1    5   12    0 o   95.280   2.3576   95.051   2.7028   95.508   3.8636 -0.4567413 4.715142 
1 1 1    5   12    1 o  175.534   4.1360  183.417   4.6448  167.650   6.8449 15.76778 8.272022 
1 1 1    5   12    2 o  300.139   6.6720  304.258   8.0186  296.021   10.666 8.236145 13.34393 
1 1 1    5   12    3 o  432.398   9.5687  436.222   13.972  428.574   13.078 7.648560 19.13747 
1 1 1    5   12    4 o  453.031   11.707  443.768   16.758  462.293   16.353 -18.52505 23.41446 
1 1 1    5   12    5 o  371.930   11.351  371.930   11.351  ?   ?       ?      ? 
1 1 1    5   12    6 o  360.089   10.758  359.336   11.763  360.841   18.017 -1.504028 21.51656 
1 1 1    5   12    7 o  247.523   7.2283  247.523   7.2283  ?   ?       ?      ? 
1 1 1    5   12    8 o   31.054   2.7406   15.589   4.9554   46.520   2.3424 -30.93113 5.481127 
1 1 1    5   12    9 o  108.409   3.0902  107.095   4.2525  109.723   4.4848 -2.628090 6.180346 
1 1 1    5   12   10 o  234.877   8.7037  234.877   8.7037  ?   ?       ?      ? 
1 1 1    5   12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12   13 o  118.193   3.5628  116.090   5.6543  120.297   4.3361 -4.207664 7.125565 
1 1 1    5   12   14 o   88.260   2.7106   77.047   4.3336   99.472   3.2572 -22.42478 5.421174 
1 1 1    5   12   15 o   65.547   4.3039   20.069   7.9108  111.025   3.3930 -90.95597 8.607770 
1 1 1    5   12   16 o   88.161   2.6686   85.263   3.9638   91.059   3.5740 -5.796547 5.337159 
1 1 1    5   12   17 o   92.374   2.7162   91.163   3.8209   93.586   3.8616 -2.423027 5.432460 
1 1 1    5   12   18 o  128.529   3.8606  126.129   5.0031  130.930   5.8810 -4.800980 7.721193 
1 1 1    5   12   19 f   75.562   2.7356   72.346   3.5178   78.778   4.1903 -6.432442 5.471147 
1 1 1    5   12   20 o   79.831   3.0976   78.302   4.2267   81.360   4.5295 -3.058220 6.195246 
1 1 1    5   12   21 o   52.180   3.9950   16.188   6.7196   88.171   4.3227 -71.98293 7.989974 
1 1 1    5   12   22 o   55.575   4.1749   29.449   7.2994   81.701   4.0545 -52.25259 8.349896 
1 1 1    5   12   23 o   87.086   3.3665  108.312   3.8202   65.861   5.5444 42.45004 6.733026 
1 1 1    5   12   24 o   62.712   5.2838   20.770   8.1978  104.653   6.6687 -83.88268 10.56765 
1 1 1    5   12   25 f  128.096   5.8261  122.936   6.8190  133.255   9.4484 -10.31865 11.65213 
1 1 1    5   12   26 o   56.248   4.7009   16.666   7.2392   95.831   5.9989 -79.16501 9.401743 
1 1 1    5   12   27 o  102.039   4.8558   94.761   5.9636  109.317   7.6649 -14.55659 9.711581 
1 1 1    5   12   28 o   14.754   4.3647   12.055   5.5600   17.454   6.7296 -5.398240 8.729322 
1 1 1    5   12   29 o   23.737   4.7086   18.307   6.4338   29.167   6.8768 -10.86024 9.417248 
1 1 1    5   12   30 o   17.940   4.3661   12.935   5.6465   22.944   6.6611 -10.00927 8.732283 
1 1 1    5   12   31 o   11.836   3.8438   11.766   5.3975   11.907   5.4740 -0.1403341 7.687524 
1 1 1    5   12   32 o   31.691   3.7939   28.857   5.7001   34.526   5.0083 -5.668638 7.587790 
1 1 1    5   12   33 o   22.715   4.4994   16.075   6.4220   29.355   6.3038 -13.28025 8.998872 
1 1 1    5   12   34 o   13.479   4.1388   14.671   6.1197   12.287   5.5739 2.384972 8.277652 
1 1 1    5   13    0 o  168.328   3.7611  152.692   4.7123  183.965   5.8634 -31.27287 7.522299 
1 1 1    5   13    1 o  342.451   8.1979  350.810   10.355  334.091   12.712 16.71851 16.39588 
1 1 1    5   13    2 o  371.262   8.7589  353.787   11.603  388.737   13.124 -34.95029 17.51778 
1 1 1    5   13    3 o   92.104   1.9935   93.284   2.7174   90.924   2.9175 2.359261 3.987002 
1 1 1    5   13    4 o  180.791   4.7673  173.154   5.7163  188.427   7.6311 -15.27336 9.534675 
1 1 1    5   13    5 o  264.086   6.8620  261.230   7.4417  266.941   11.531 -5.710754 13.72407 
1 1 1    5   13    6 o  192.298   5.5975  191.243   5.7161  193.351   9.6256 -2.107956 11.19493 
1 1 1    5   13    7 o  256.905   7.7222  276.865   7.9971  236.943   13.213 39.92194 15.44444 
1 1 1    5   13    8 f  167.634   4.6808  182.558   5.0359  152.711   7.8917 29.84698 9.361556 
1 1 1    5   13    9 o   97.054   2.9900  103.141   3.3757   90.967   4.9360 12.17374 5.979937 
1 1 1    5   13   10 o  254.510   9.4799  254.510   9.4799  ?   ?       ?      ? 
1 1 1    5   13   11 o   81.434   3.5375   81.434   3.5375  ?   ?       ?      ? 
1 1 1    5   13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13   13 o  137.269   4.0217  136.510   6.0813  138.029   5.2644 -1.519211 8.043401 
1 1 1    5   13   14 o  235.103   6.4138  228.570   9.1452  241.636   8.9952 -13.06612 12.82766 
1 1 1    5   13   15 o   99.730   6.5352   32.073   12.028  167.387   5.1142 -135.3141 13.07044 
1 1 1    5   13   16 o  142.467   4.0522  143.855   5.4966  141.079   5.9554 2.775864 8.104322 
1 1 1    5   13   17 o  116.823   3.4385  121.184   4.4052  112.462   5.2808 8.721779 6.877001 
1 1 1    5   13   18 o  101.213   3.2041  133.543   3.8986   68.884   5.0859 64.65823 6.408223 
1 1 1    5   13   19 o   47.507   2.2906   48.437   3.2474   46.578   3.2315 1.859444 4.581257 
1 1 1    5   13   20 o   22.806   4.0798   22.572   5.5564   23.040   5.9754 -0.4680138 8.159593 
1 1 1    5   13   21 o   33.856   2.8860   33.530   4.0946   34.182   4.0683 -0.6522408 5.772058 
1 1 1    5   13   22 o   69.334   5.4219   22.889   8.7969  115.779   6.3405 -92.89021 10.84379 
1 1 1    5   13   23 o  125.795   5.9195   70.318   10.524  181.273   5.4223 -110.9544 11.83902 
1 1 1    5   13   24 o   44.747   3.2264   43.990   4.2066   45.503   4.8932 -1.513100 6.452841 
1 1 1    5   13   25 o   29.921   3.0410   11.027   5.1632   48.815   3.2146 -37.78755 6.082087 
1 1 1    5   13   26 o   60.725   3.3388   56.092   4.6231   65.359   4.8184 -9.267841 6.677519 
1 1 1    5   13   27 o   18.470   4.1348   11.432   5.3749   25.507   6.2846 -14.07465 8.269580 
1 1 1    5   13   28 o   14.880   4.3901   17.782   6.8802   11.978   5.4548 5.804522 8.780228 
1 1 1    5   13   29 o   22.935   4.2739   15.378   6.3605   30.492   5.7104 -15.11438 8.547757 
1 1 1    5   13   30 o   19.715   4.6666   25.211   7.0413   14.220   6.1261 10.99045 9.333255 
1 1 1    5   13   31 o   30.757   3.7356   17.188   6.0739   44.326   4.3505 -27.13731 7.471203 
1 1 1    5   13   32 o   46.355   3.5949   44.408   5.7947   48.301   4.2561 -3.892883 7.189803 
1 1 1    5   13   33 o   14.905   4.4383   16.314   6.5507   13.496   5.9902 2.818637 8.876643 
1 1 1    5   13   34 o   23.348   4.4719   14.281   6.0039   32.414   6.6290 -18.13348 8.943770 
1 1 1    5   14    0 o  140.918   3.3316  142.318   4.0509  139.519   5.2903 2.798508 6.663135 
1 1 1    5   14    1 o  181.070   4.9764  180.990   5.1556  181.150   8.5133 -0.1593628 9.952739 
1 1 1    5   14    2 o  315.983   7.9311  317.143   8.3044  314.824   13.515 2.319153 15.86215 
1 1 1    5   14    3 f  121.583   3.2527  119.204   3.5934  123.962   5.4228 -4.758415 6.505353 
1 1 1    5   14    4 o   89.102   1.7856   90.881   2.5726   87.324   2.4770 3.556656 3.571194 
1 1 1    5   14    5 f  106.812   2.6558  105.306   3.0540  108.318   4.3458 -3.011543 5.311592 
1 1 1    5   14    6 o  161.566   4.0202  159.236   4.4503  163.896   6.6966 -4.660065 8.040488 
1 1 1    5   14    7 o   19.058   2.5057   16.564   3.6736   21.553   3.4086 -4.988379 5.011376 
1 1 1    5   14    8 o  254.378   5.8579  247.262   6.7797  261.495   9.5549 -14.23355 11.71586 
1 1 1    5   14    9 o  123.186   3.4410  126.022   3.8938  120.350   5.6745 5.671936 6.881990 
1 1 1    5   14   10 o  171.826   4.8245  176.457   6.1759  167.195   7.4136 9.261444 9.648980 
1 1 1    5   14   11 o  115.335   3.1015  118.734   4.2400  111.936   4.5276 6.798576 6.202965 
1 1 1    5   14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   13 o  146.918   5.3268  ?   ?   146.918   5.3268      ?      ? 
1 1 1    5   14   14 o   71.273   3.3357   48.020   5.2903   94.527   4.0645 -46.50627 6.671380 
1 1 1    5   14   15 o   90.364   2.9016   92.735   4.0389   87.993   4.1669 4.741623 5.803137 
1 1 1    5   14   16 o  139.521   4.0833  142.450   5.4443  136.592   6.0870 5.858566 8.166521 
1 1 1    5   14   17 o   14.593   3.6911   15.290   5.2974   13.897   5.1413 1.393178 7.382150 
1 1 1    5   14   18 o   95.689   4.0201   70.436   5.9734  120.942   5.3819 -50.50631 8.040271 
1 1 1    5   14   19 o  106.346   5.0453   70.876   7.5083  141.815   6.7413 -70.93870 10.09054 
1 1 1    5   14   20 o   68.998   3.4107   50.389   5.0116   87.607   4.6277 -37.21792 6.821450 
1 1 1    5   14   21 o   65.166   2.8023   62.379   3.6400   67.953   4.2616 -5.574230 5.604568 
1 1 1    5   14   22 o   74.301   3.0742   71.906   3.9325   76.695   4.7264 -4.789497 6.148440 
1 1 1    5   14   23 o  116.322   4.6862  119.030   6.0337  113.613   7.1720 5.417450 9.372459 
1 1 1    5   14   24 o  108.344   8.2703   33.525   13.424  183.163   9.6638 -149.6379 16.54056 
1 1 1    5   14   25 o  116.003   5.1100  113.142   6.2088  118.864   8.1178 -5.721512 10.22002 
1 1 1    5   14   26 o  101.299   4.5972   94.119   6.2365  108.479   6.7559 -14.35980 9.194366 
1 1 1    5   14   27 o   50.613   4.7036   26.660   7.5773   74.565   5.5749 -47.90557 9.407187 
1 1 1    5   14   28 o   26.013   4.6470   27.361   6.5969   24.666   6.5467 2.694475 9.294054 
1 1 1    5   14   29 o   24.358   4.1219   14.372   6.2011   34.344   5.4320 -19.97265 8.243813 
1 1 1    5   14   30 o   57.688   4.5238   54.671   7.8463   60.704   4.5051 -6.032906 9.047648 
1 1 1    5   14   31 o   52.668   4.0192   42.230   6.4743   63.106   4.7646 -20.87619 8.038482 
1 1 1    5   14   32 o   26.371   4.4531   16.297   7.0028   36.446   5.5027 -20.14928 8.906131 
1 1 1    5   14   33 o   34.449   3.6966   32.718   4.7890   36.180   5.6325 -3.461990 7.393163 
1 1 1    5   14   34 o   15.100   4.4038   11.448   5.2664   18.753   7.0597 -7.304627 8.807599 
1 1 1    5   15    0 o  211.787   5.7281  204.440   6.6162  219.135   9.3526 -14.69533 11.45621 
1 1 1    5   15    1 o  290.444   7.5563  284.265   8.5105  296.623   12.489 -12.35788 15.11268 
1 1 1    5   15    2 o  122.139   3.1396  117.192   3.6244  127.087   5.1275 -9.895050 6.279115 
1 1 1    5   15    3 o  180.938   4.6348  177.661   5.0733  184.215   7.7581 -6.554184 9.269692 
1 1 1    5   15    4 o  276.520   7.4139  267.501   8.3981  285.538   12.220 -18.03638 14.82784 
1 1 1    5   15    5 o  181.080   4.0989  172.288   4.7347  189.873   6.6922 -17.58499 8.197798 
1 1 1    5   15    6 o  147.834   3.6281  138.450   4.3721  157.219   5.7910 -18.76886 7.256122 
1 1 1    5   15    7 o  216.970   5.2468  210.644   7.4523  223.296   7.3876 -12.65170 10.49351 
1 1 1    5   15    8 o  136.257   3.8107  135.884   3.7909  136.630   6.6118 -0.7459106 7.621442 
1 1 1    5   15    9 o  118.860   3.3991  133.464   3.5851  104.257   5.7760 29.20691 6.798165 
1 1 1    5   15   10 o  142.050   3.4185  139.335   3.9587  144.765   5.5743 -5.430084 6.836973 
1 1 1    5   15   11 o  236.580   6.9067  243.655   10.881  229.505   8.5093 14.14975 13.81340 
1 1 1    5   15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   15   14 o   74.298   2.3916   73.935   3.2573   74.660   3.5028 -0.7259216 4.783247 
1 1 1    5   15   15 o   91.041   2.9744   86.633   4.6872   95.450   3.6630 -8.816360 5.948764 
1 1 1    5   15   16 o   69.564   4.7015   27.614   8.7837  111.513   3.3562 -83.89895 9.403073 
1 1 1    5   15   17 o  130.635   4.3904  132.943   5.6561  128.326   6.7166 4.617050 8.780890 
1 1 1    5   15   18 o   70.195   2.4959   69.412   3.3210   70.978   3.7267 -1.565643 4.991707 
1 1 1    5   15   19 o   99.741   3.4130  100.036   4.4499   99.447   5.1761 0.5894623 6.825947 
1 1 1    5   15   20 o  181.413   6.0755  178.842   8.2335  183.984   8.9362 -5.142578 12.15102 
1 1 1    5   15   21 o   84.759   3.4785   79.683   4.4767   89.836   5.3253 -10.15337 6.957000 
1 1 1    5   15   22 o   27.380   3.8073   15.302   6.1517   39.458   4.4877 -24.15547 7.614643 
1 1 1    5   15   23 o   35.674   5.0039   35.674   5.0039  ?   ?       ?      ? 
1 1 1    5   15   24 o   70.795   2.7138   72.034   4.1829   69.556   3.4587 2.477524 5.427607 
1 1 1    5   15   25 o   35.119   3.6841   39.192   4.5879   31.045   5.7655 8.147429 7.368154 
1 1 1    5   15   26 o   35.328   3.9374   14.584   6.0606   56.073   5.0281 -41.48818 7.874814 
1 1 1    5   15   27 o   64.042   3.3207   64.002   4.2628   64.082   5.0928 -0.8051300E-01 6.641362 
1 1 1    5   15   28 o   16.597   4.4343   10.729   5.1014   22.466   7.2545 -11.73697 8.868631 
1 1 1    5   15   29 o   19.920   4.9858   19.447   7.0617   20.393   7.0403 -0.9459190 9.971622 
1 1 1    5   15   30 o   22.313   4.5323   15.485   6.6143   29.140   6.1983 -13.65473 9.064642 
1 1 1    5   15   31 o   13.930   4.3732   14.602   6.5128   13.259   5.8380 1.343052 8.746363 
1 1 1    5   15   32 o   19.953   4.7011   15.649   6.6249   24.257   6.6716 -8.608244 9.402117 
1 1 1    5   15   33 o   20.849   5.3782   20.674   7.6426   21.025   7.5690 -0.3512039 10.75635 
1 1 1    5   15   34 o   14.206   4.2470   12.679   5.6377   15.732   6.3533 -3.053559 8.493943 
1 1 1    5   16    0 o  144.637   3.6064  137.225   4.1736  152.050   5.8826 -14.82480 7.212750 
1 1 1    5   16    1 o   96.593   2.6707   95.624   2.8392   97.562   4.5243 -1.937988 5.341410 
1 1 1    5   16    2 o  152.237   3.3831  149.838   4.0523  154.636   5.4185 -4.797577 6.766146 
1 1 1    5   16    3 o  151.920   4.2130  151.207   4.2778  152.632   7.2594 -1.425323 8.426042 
1 1 1    5   16    4 o  223.714   5.7768  215.113   6.4023  232.315   9.6176 -17.20212 11.55368 
1 1 1    5   16    5 o  222.483   6.3317  222.483   6.3317  ?   ?       ?      ? 
1 1 1    5   16    6 o  190.906   5.1222  218.063   5.2169  163.750   8.8166 54.31268 10.24442 
1 1 1    5   16    7 o   97.482   2.3486   97.934   2.8368   97.029   3.7437 0.9049377 4.697110 
1 1 1    5   16    8 o  104.795   2.4288  100.200   2.8226  109.391   3.9533 -9.190910 4.857586 
1 1 1    5   16    9 o   19.356   2.5443   18.953   3.5032   19.760   3.6907 -0.8068447 5.088595 
1 1 1    5   16   10 o  122.278   2.8945  121.515   3.3872  123.042   4.6945 -1.527740 5.788911 
1 1 1    5   16   11 o  125.960   3.6564  125.721   5.8583  126.199   4.3769 -0.4777069 7.312809 
1 1 1    5   16   12 o  129.600   3.6687  131.128   3.9874  128.073   6.1595 3.055542 7.337460 
1 1 1    5   16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   16   14 o  103.641   3.2145  100.225   4.5138  107.057   4.5779 -6.831673 6.428970 
1 1 1    5   16   15 o  131.568   3.9642  125.347   5.4258  137.788   5.7811 -12.44069 7.928478 
1 1 1    5   16   16 o  147.425   4.5674  145.429   6.5085  149.420   6.4098 -3.991257 9.134872 
1 1 1    5   16   17 o  111.138   4.8781   73.551   7.9089  148.724   5.7125 -75.17299 9.756208 
1 1 1    5   16   18 o   94.978   6.7160   33.343   11.933  156.614   6.1666 -123.2708 13.43198 
1 1 1    5   16   19 o   81.814   6.6473   28.263   10.431  135.365   8.2425 -107.1017 13.29450 
1 1 1    5   16   20 o   70.554   5.0949   25.214   9.0027  115.894   4.7730 -90.67969 10.18973 
1 1 1    5   16   21 o   40.361   3.6765   24.742   6.1808   55.980   3.9828 -31.23790 7.352932 
1 1 1    5   16   22 f  120.660   5.0704   93.445   7.2454  147.876   7.0952 -54.43016 10.14089 
1 1 1    5   16   23 o  103.338   5.0837  103.338   5.0837  ?   ?       ?      ? 
1 1 1    5   16   24 o   52.020   3.1262   51.231   4.0277   52.809   4.7822 -1.577911 6.252326 
1 1 1    5   16   25 o   28.311   3.4446   11.659   5.4014   44.963   4.2761 -33.30425 6.889169 
1 1 1    5   16   26 o   17.336   4.3640   13.025   5.7307   21.647   6.5832 -8.621387 8.728029 
1 1 1    5   16   27 f   15.937   4.5044   15.329   6.2134   16.544   6.5232 -1.215170 9.008773 
1 1 1    5   16   28 o   34.670   4.0938   19.116   7.0155   50.223   4.2214 -31.10730 8.187589 
1 1 1    5   16   29 o   12.968   4.1575   12.632   5.6593   13.304   6.0918 -0.6720352 8.314941 
1 1 1    5   16   30 o   25.118   4.0972   15.381   6.4947   34.855   4.9966 -19.47438 8.194326 
1 1 1    5   16   31 o   40.495   3.6901   42.904   4.7940   38.086   5.6111 4.818935 7.380181 
1 1 1    5   16   32 o   22.388   5.2830   22.707   7.8263   22.068   7.0987 0.6394196 10.56607 
1 1 1    5   16   33 o   14.374   4.3376   12.629   5.8460   16.118   6.4097 -3.489251 8.675220 
1 1 1    5   16   34 o   34.881   4.9277   16.593   7.2450   53.168   6.6813 -36.57519 9.855494 
1 1 1    5   17    0 o  177.024   4.5382  166.040   5.5343  188.009   7.1939 -21.96919 9.076409 
1 1 1    5   17    1 o  152.010   3.6574  157.419   4.3558  146.600   5.8765 10.81967 7.314790 
1 1 1    5   17    2 o  165.234   4.2213  158.613   4.8870  171.856   6.8843 -13.24315 8.442562 
1 1 1    5   17    3 o  205.612   5.7429  206.758   5.6099  204.466   10.023 2.292603 11.48574 
1 1 1    5   17    4 o  103.993   2.8836  102.867   2.9580  105.119   4.9509 -2.252190 5.767279 
1 1 1    5   17    5 o  141.964   3.8684  134.889   4.4362  149.040   6.3387 -14.15050 7.736799 
1 1 1    5   17    6 f   45.518   1.6163   45.336   1.7036   45.699   2.7472 -0.3634224 3.232521 
1 1 1    5   17    7 o  113.101   2.6855  107.529   3.4893  118.673   4.0833 -11.14381 5.371060 
1 1 1    5   17    8 o   72.989   2.0634   76.649   2.4103   69.329   3.3498 7.320198 4.126849 
1 1 1    5   17    9 o  250.418   6.0747  245.953   7.4398  254.883   9.6050 -8.930145 12.14931 
1 1 1    5   17   10 o   85.655   2.2365   82.595   2.6455   88.715   3.6069 -6.119591 4.473034 
1 1 1    5   17   11 o   52.578   1.8442   51.444   2.2082   53.713   2.9543 -2.269222 3.688410 
1 1 1    5   17   12 o   35.908   2.0328   41.631   2.1027   30.185   3.4796 11.44603 4.065557 
1 1 1    5   17   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   17   14 o  108.715   5.0266  ?   ?   108.715   5.0266      ?      ? 
1 1 1    5   17   15 o   82.191   2.8173   79.301   3.7863   85.082   4.1728 -5.781616 5.634587 
1 1 1    5   17   16 o  119.262   3.5337  127.678   4.7735  110.845   5.2117 16.83228 7.067435 
1 1 1    5   17   17 o  170.338   5.9884  156.785   7.7693  183.891   9.1150 -27.10626 11.97688 
1 1 1    5   17   18 o   33.222   3.3135   23.602   5.7082   42.842   3.3667 -19.24000 6.627076 
1 1 1    5   17   19 o   51.861   3.1972   36.760   5.4191   66.962   3.3944 -30.20209 6.394399 
1 1 1    5   17   20 o   77.291   3.9549   56.302   5.3681   98.280   5.8092 -41.97891 7.909708 
1 1 1    5   17   21 o   18.199   4.2602   14.679   5.8867   21.720   6.1598 -7.040793 8.520349 
1 1 1    5   17   22 o   94.484   3.6213   98.263   4.4180   90.704   5.7391 7.559013 7.242643 
1 1 1    5   17   23 o   17.414   4.3931   16.286   6.1404   18.542   6.2843 -2.256248 8.786163 
1 1 1    5   17   24 o   35.425   3.5350   32.703   5.0784   38.147   4.9187 -5.443714 7.069910 
1 1 1    5   17   25 o   29.976   3.9872   18.680   6.6820   41.271   4.3524 -22.59071 7.974463 
1 1 1    5   17   26 o   18.640   4.6617   17.438   6.3037   19.841   6.8694 -2.403231 9.323354 
1 1 1    5   17   27 o   41.616   3.3120   42.843   4.1339   40.388   5.1757 2.454655 6.623973 
1 1 1    5   17   28 o   31.511   4.1880   20.197   6.9282   42.824   4.7074 -22.62693 8.376089 
1 1 1    5   17   29 o   57.408   3.2333   57.676   4.6008   57.141   4.5441 0.5348511 6.466529 
1 1 1    5   17   30 o   39.177   3.9245   15.267   6.6948   63.087   4.0971 -47.81934 7.849011 
1 1 1    5   17   31 o   16.893   4.7976   17.994   7.2729   15.792   6.2586 2.201469 9.595116 
1 1 1    5   17   32 o   20.027   4.6274   13.895   6.3543   26.160   6.7286 -12.26454 9.254776 
1 1 1    5   17   33 o   17.396   4.8297   16.920   6.9366   17.871   6.7221 -0.9510040 9.659348 
1 1 1    5   18    0 o  130.467   3.2456  127.353   3.6034  133.580   5.3991 -6.226852 6.491166 
1 1 1    5   18    1 o   61.876   1.6433   61.066   1.9781   62.685   2.6246 -1.618282 3.286541 
1 1 1    5   18    2 o  103.308   2.9031  102.590   3.1236  104.025   4.8944 -1.434792 5.806213 
1 1 1    5   18    3 o  102.589   2.8553  103.512   3.1047  101.666   4.7929 1.845581 5.710585 
1 1 1    5   18    4 o   67.061   1.8281   67.959   2.1716   66.163   2.9415 1.796463 3.656274 
1 1 1    5   18    5 o   85.622   2.3977   82.694   2.8862   88.550   3.8297 -5.856590 4.795463 
1 1 1    5   18    6 o   95.982   2.8601   95.982   2.8601  ?   ?       ?      ? 
1 1 1    5   18    7 o  177.700   4.5006  173.904   6.7302  181.496   5.9770 -7.592529 9.001143 
1 1 1    5   18    8 o   87.637   2.1696   85.933   2.5718   89.340   3.4950 -3.407471 4.339237 
1 1 1    5   18    9 f   55.529   1.8232   52.875   2.3157   58.184   2.8168 -5.309517 3.646463 
1 1 1    5   18   10 o   37.282   1.8270   40.256   2.0793   34.309   3.0047 5.947128 3.653955 
1 1 1    5   18   11 o  123.961   3.7442  128.293   4.0976  119.628   6.2679 8.664726 7.488475 
1 1 1    5   18   12 o   65.160   2.3431   60.861   2.6663   69.459   3.8539 -8.597645 4.686300 
1 1 1    5   18   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   18   15 o  141.324   3.9414  137.473   4.5711  145.174   6.4221 -7.701401 7.882808 
1 1 1    5   18   16 o  181.534   5.4625  184.172   5.6614  178.896   9.3437 5.276077 10.92502 
1 1 1    5   18   17 o   82.477   3.8263   58.711   5.4176  106.244   5.4047 -47.53304 7.652510 
1 1 1    5   18   18 o   25.510   3.1454   14.204   5.3502   36.816   3.3090 -22.61246 6.290830 
1 1 1    5   18   19 o   48.554   4.0771   21.292   7.2425   75.817   3.7468 -54.52499 8.154259 
1 1 1    5   18   20 o   33.821   3.6945   17.184   6.4013   50.458   3.6907 -33.27379 7.389064 
1 1 1    5   18   21 o   57.712   3.1581   46.039   4.7198   69.385   4.1973 -23.34633 6.316177 
1 1 1    5   18   22 o   58.510   3.0768   56.158   4.0278   60.862   4.6522 -4.703869 6.153531 
1 1 1    5   18   23 o   74.854   3.1082   74.667   4.1758   75.041   4.6050 -0.3739700 6.216429 
1 1 1    5   18   24 o   31.441   3.4766   31.459   3.8345   31.422   5.8002 0.3685188E-01 6.953120 
1 1 1    5   18   25 f   16.996   4.4797   13.668   6.0130   20.325   6.6418 -6.657447 8.959335 
1 1 1    5   18   26 o   15.175   4.2923   14.177   6.0970   16.172   6.0434 -1.995548 8.584684 
1 1 1    5   18   27 o   19.194   4.7216   21.229   6.9782   17.159   6.3624 4.070677 9.443279 
1 1 1    5   18   28 o   21.812   3.7784   12.351   5.6718   31.273   4.9936 -18.92189 7.556803 
1 1 1    5   18   29 o   43.072   3.1136   43.911   4.5401   42.232   4.2621 1.679008 6.227140 
1 1 1    5   18   30 o   16.420   4.3862   12.822   5.8372   20.018   6.5483 -7.195726 8.772356 
1 1 1    5   18   31 o   29.411   5.4702   28.735   7.0255   30.087   8.3866 -1.351175 10.94042 
1 1 1    5   18   32 o   13.288   4.1372   12.808   5.8514   13.768   5.8504 -0.9598637 8.274368 
1 1 1    5   18   33 o   37.094   4.6419   36.663   7.3237   37.525   5.7054 -0.8626671 9.283795 
1 1 1    5   19    0 f   23.958   2.6842   24.322   2.7080   23.595   4.6354 0.7267342 5.368431 
1 1 1    5   19    1 o   18.801   2.8143   21.343   3.1812   16.259   4.6434 5.083771 5.628610 
1 1 1    5   19    2 o   40.912   1.6643   41.184   2.0336   40.640   2.6352 0.5441628 3.328684 
1 1 1    5   19    3 o   58.959   1.8222   57.212   2.0862   60.706   2.9882 -3.493729 3.644401 
1 1 1    5   19    4 o   71.923   2.1461   72.755   2.4043   71.091   3.5555 1.664322 4.292140 
1 1 1    5   19    5 o  147.500   3.6440  149.288   4.3929  145.711   5.8154 3.577728 7.288088 
1 1 1    5   19    6 o   89.678   2.8948   89.678   2.8948  ?   ?       ?      ? 
1 1 1    5   19    7 o  154.945   4.6497  154.945   4.6497  ?   ?       ?      ? 
1 1 1    5   19    8 o   65.346   2.0933   65.930   2.3355   64.763   3.4745 1.167557 4.186521 
1 1 1    5   19    9 o  147.360   3.9288  144.442   4.5817  150.279   6.3835 -5.837189 7.857547 
1 1 1    5   19   10 f  110.921   3.7361  104.261   5.9612  117.581   4.5055 -13.31965 7.472282 
1 1 1    5   19   11 o   81.957   2.4916   83.234   2.7592   80.681   4.1496 2.552986 4.983176 
1 1 1    5   19   12 o   84.943   2.8172   86.518   2.9087   83.367   4.8256 3.150780 5.634430 
1 1 1    5   19   13 o   77.986   2.4699   76.635   2.7883   79.338   4.0776 -2.703171 4.939782 
1 1 1    5   19   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   19   15 o   84.435   2.9760   94.839   3.4910   74.031   4.8206 20.80817 5.951914 
1 1 1    5   19   16 o   43.369   2.3587   42.864   3.2739   43.873   3.3965 -1.008873 4.717486 
1 1 1    5   19   17 o   33.416   2.6016   34.568   2.8562   32.264   4.3492 2.304401 5.203172 
1 1 1    5   19   18 o   85.604   2.8318   83.665   2.9831   87.543   4.8144 -3.878021 5.663693 
1 1 1    5   19   19 f   66.434   2.8811   61.668   3.9580   71.199   4.1877 -9.530926 5.762199 
1 1 1    5   19   20 o   48.068   4.2181   18.970   7.2305   77.166   4.3464 -58.19614 8.436295 
1 1 1    5   19   21 o   39.244   3.6402   17.024   6.4533   61.465   3.3701 -44.44072 7.280332 
1 1 1    5   19   22 f   48.160   3.2811   36.347   5.3679   59.972   3.7748 -23.62478 6.562245 
1 1 1    5   19   23 o   28.754   3.5459   32.045   4.5413   25.463   5.4471 6.581751 7.091849 
1 1 1    5   19   24 o   20.399   4.4905   21.562   6.6016   19.236   6.0892 2.326105 8.981057 
1 1 1    5   19   25 o   18.939   4.2659   14.278   6.0929   23.599   5.9723 -9.321115 8.531828 
1 1 1    5   19   26 o   30.992   4.1608   20.826   7.0840   41.158   4.3665 -20.33118 8.321654 
1 1 1    5   19   27 o   20.231   4.6284   18.041   6.9313   22.421   6.1358 -4.379570 9.256874 
1 1 1    5   19   28 o   14.059   4.2982   11.788   5.5235   16.330   6.5869 -4.541600 8.596309 
1 1 1    5   19   29 o   21.627   7.5084   21.627   7.5084  ?   ?       ?      ? 
1 1 1    5   19   30 o   26.888   4.9041   26.750   7.5659   27.026   6.2414 -0.2754173 9.808119 
1 1 1    5   19   31 o   16.552   4.3956   11.510   5.5159   21.595   6.8454 -10.08501 8.791181 
1 1 1    5   19   32 o   12.799   4.1001   15.179   6.5198   10.419   4.9733 4.760241 8.200130 
1 1 1    5   19   33 o   25.888   3.9986   14.392   6.2650   37.385   4.9704 -22.99340 7.997213 
1 1 1    5   20    0 o   48.724   1.7091   48.844   2.0492   48.605   2.7360 0.2391968 3.418301 
1 1 1    5   20    1 o   88.655   2.2337   89.175   2.6365   88.134   3.6064 1.040855 4.467326 
1 1 1    5   20    2 o   56.008   1.7438   56.393   2.0431   55.623   2.8264 0.7692375 3.487531 
1 1 1    5   20    3 o   57.771   1.9495   58.168   2.0781   57.375   3.2992 0.7932587 3.899085 
1 1 1    5   20    4 o   77.682   2.2561   77.377   2.4415   77.987   3.7947 -0.6096649 4.512279 
1 1 1    5   20    5 o   55.076   1.8533   52.240   2.2271   57.911   2.9628 -5.670956 3.706534 
1 1 1    5   20    6 o  180.649   4.7600  178.205   4.9636  183.093   8.1236 -4.887451 9.519977 
1 1 1    5   20    7 o  160.977   4.8044  160.977   4.8044  ?   ?       ?      ? 
1 1 1    5   20    8 o   73.416   2.3764   73.416   2.3764  ?   ?       ?      ? 
1 1 1    5   20    9 o   27.395   2.4844   23.808   3.3821   30.981   3.6402 -7.172775 4.968872 
1 1 1    5   20   10 o   79.911   2.5365   77.477   3.7453   82.345   3.4217 -4.867554 5.073042 
1 1 1    5   20   11 o   93.186   2.6769   90.577   3.3528   95.795   4.1739 -5.218033 5.353710 
1 1 1    5   20   12 f   45.916   1.9894   45.788   2.3923   46.044   3.1794 -0.2552147 3.978882 
1 1 1    5   20   13 o   54.668   2.4946   55.936   2.3191   53.400   4.4175 2.535221 4.989235 
1 1 1    5   20   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   20   15 o   75.310   4.0509  ?   ?    75.310   4.0509      ?      ? 
1 1 1    5   20   16 o   12.507   3.5692   9.7174   4.2408   15.297   5.7423 -5.579396 7.138453 
1 1 1    5   20   17 o   98.950   2.8531   97.398   3.3345  100.502   4.6305 -3.104080 5.706157 
1 1 1    5   20   18 o  141.645   3.8511  143.563   4.1978  139.728   6.4578 3.834824 7.702287 
1 1 1    5   20   19 o  108.686   3.3240  110.523   3.3198  106.849   5.7598 3.673584 6.648066 
1 1 1    5   20   20 o   29.955   2.9638   26.219   3.6514   33.692   4.6693 -7.472921 5.927513 
1 1 1    5   20   21 f   37.375   3.1904   34.887   4.8030   39.862   4.2007 -4.975277 6.380807 
1 1 1    5   20   22 o   44.107   3.6135   13.751   6.2261   74.462   3.6695 -60.71056 7.226974 
1 1 1    5   20   23 o   31.912   3.8019   18.376   6.6540   45.448   3.6800 -27.07265 7.603758 
1 1 1    5   20   24 f   45.047   2.9516   44.119   4.4346   45.975   3.8964 -1.855770 5.903162 
1 1 1    5   20   25 o   13.582   4.0129   11.483   5.3594   15.680   5.9740 -4.197318 8.025721 
1 1 1    5   20   26 o   21.653   3.5515   12.767   5.7354   30.538   4.1902 -17.77122 7.103051 
1 1 1    5   20   27 o   46.588   3.7871   32.263   6.7382   60.912   3.4594 -28.64860 7.574299 
1 1 1    5   20   28 f   22.684   4.7503   24.751   6.9472   20.618   6.4806 4.133738 9.500611 
1 1 1    5   20   29 o   19.407   4.6114   19.202   6.9644   19.613   6.0464 -0.4108677 9.222872 
1 1 1    5   20   30 o   19.707   4.8000   19.572   6.8899   19.843   6.6850 -0.2703362 9.599954 
1 1 1    5   20   31 o   17.419   4.6221   14.739   6.3996   20.099   6.6710 -5.359807 9.244292 
1 1 1    5   20   32 o   12.675   4.1115   13.680   6.2593   11.669   5.3326 2.011188 8.222905 
1 1 1    5   21    0 o   36.930   2.0115   34.915   2.3646   38.945   3.2547 -4.029533 4.022968 
1 1 1    5   21    1 o   83.909   2.1968   85.264   2.7180   82.554   3.4519 2.710831 4.393542 
1 1 1    5   21    2 f   76.456   2.0014   77.857   2.3898   75.055   3.2111 2.801773 4.002802 
1 1 1    5   21    3 o   91.635   2.3404   93.691   2.7468   89.580   3.7901 4.111298 4.680756 
1 1 1    5   21    4 f   63.680   1.9161   61.265   2.3438   66.095   3.0319 -4.829174 3.832210 
1 1 1    5   21    5 o   75.419   2.1065   74.293   2.6681   76.546   3.2606 -2.252724 4.213079 
1 1 1    5   21    6 o  107.962   3.1266  105.752   3.6379  110.173   5.0860 -4.421928 6.253174 
1 1 1    5   21    7 o   14.653   4.7148   14.653   4.7148  ?   ?       ?      ? 
1 1 1    5   21    8 o   85.573   2.7210   85.573   2.7210  ?   ?       ?      ? 
1 1 1    5   21    9 o   76.551   2.8763   76.551   2.8763  ?   ?       ?      ? 
1 1 1    5   21   10 o   31.231   2.2868   32.820   2.6623   29.642   3.7190 3.177702 4.573680 
1 1 1    5   21   11 o   57.222   2.0057   57.636   2.2916   56.808   3.2923 0.8283577 4.011374 
1 1 1    5   21   12 o   86.698   2.6928   93.072   2.8655   80.324   4.5599 12.74796 5.385527 
1 1 1    5   21   13 o  122.776   3.8967  126.221   3.8974  119.331   6.7489 6.889954 7.793437 
1 1 1    5   21   14 o   65.627   3.5426   65.627   3.5426  ?   ?       ?      ? 
1 1 1    5   21   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   21   16 o   49.085   2.0747   47.286   2.4449   50.883   3.3526 -3.597416 4.149415 
1 1 1    5   21   17 o   75.131   2.5559   77.097   2.5943   73.166   4.4047 3.931618 5.111891 
1 1 1    5   21   18 o  102.204   2.8236   99.710   3.4146  104.698   4.4980 -4.988029 5.647281 
1 1 1    5   21   19 o  103.018   3.0805  101.694   4.3516  104.342   4.3613 -2.647568 6.160943 
1 1 1    5   21   20 o   65.499   2.6566   71.918   2.9958   59.079   4.3882 12.83847 5.313285 
1 1 1    5   21   21 o   50.968   2.5843   49.782   3.0835   52.154   4.1480 -2.372467 5.168568 
1 1 1    5   21   22 o   60.883   2.6526   61.856   3.1546   59.909   4.2653 1.947353 5.305136 
1 1 1    5   21   23 o   17.457   4.4554   15.302   6.2065   19.611   6.3939 -4.309049 8.910808 
1 1 1    5   21   24 o   11.975   3.8398   12.071   5.4826   11.879   5.3774 0.1914968 7.679546 
1 1 1    5   21   25 o   40.462   4.0012   25.077   7.0583   55.848   3.7710 -30.77096 8.002486 
1 1 1    5   21   26 o   17.107   4.6084   19.955   7.1012   14.260   5.8754 5.694895 9.216722 
1 1 1    5   21   27 o   28.620   4.0406   16.527   6.7786   40.714   4.3995 -24.18712 8.081153 
1 1 1    5   21   28 o   12.931   4.0762   14.549   6.3181   11.313   5.1520 3.236367 8.152394 
1 1 1    5   21   29 o   12.307   4.0054   14.567   6.4038   10.048   4.8129 4.519095 8.010768 
1 1 1    5   21   30 o   19.897   4.7363   15.871   6.8197   23.923   6.5743 -8.051845 9.472623 
1 1 1    5   21   31 o   13.529   4.2539   13.150   6.0327   13.908   5.9992 -0.7586002 8.507841 
1 1 1    5   22    0 o   48.839   1.8612   47.825   2.2710   49.853   2.9493 -2.028656 3.722339 
1 1 1    5   22    1 o   88.779   2.4675   86.818   2.8015   90.740   4.0628 -3.921631 4.935048 
1 1 1    5   22    2 o   46.554   1.9756   46.820   2.2235   46.287   3.2662 0.5333023 3.951205 
1 1 1    5   22    3 o   94.983   2.4858   95.525   2.9940   94.441   3.9690 1.083984 4.971673 
1 1 1    5   22    4 o   58.566   1.9290   59.480   2.3088   57.652   3.0908 1.827789 3.857931 
1 1 1    5   22    5 o   84.587   2.2534   85.167   2.7679   84.007   3.5567 1.159294 4.506825 
1 1 1    5   22    6 o   50.026   1.8234   50.903   2.2056   49.149   2.9043 1.753601 3.646845 
1 1 1    5   22    7 o   84.482   2.6080   84.482   2.6080  ?   ?       ?      ? 
1 1 1    5   22    8 o  217.346   6.5957  217.346   6.5957  ?   ?       ?      ? 
1 1 1    5   22    9 o   52.176   2.3220   52.176   2.3220  ?   ?       ?      ? 
1 1 1    5   22   10 o   85.596   2.8388   85.596   2.8388  ?   ?       ?      ? 
1 1 1    5   22   11 o   48.920   2.0540   50.409   2.2708   47.430   3.4234 2.978283 4.108043 
1 1 1    5   22   12 o   64.600   1.8473   65.663   2.3635   63.537   2.8396 2.125919 3.694548 
1 1 1    5   22   13 o   24.956   2.8889   25.978   3.4086   23.934   4.6653 2.043436 5.777858 
1 1 1    5   22   14 o   39.652   2.4761   40.299   2.7684   39.004   4.1060 1.294209 4.952110 
1 1 1    5   22   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   22   16 o   47.594   2.5877   46.336   3.5319   48.853   3.7829 -2.517540 5.175394 
1 1 1    5   22   17 o   29.256   2.6439   24.174   3.5104   34.338   3.9545 -10.16352 5.287824 
1 1 1    5   22   18 o  103.109   3.1961  101.661   4.3498  104.557   4.6839 -2.896866 6.392127 
1 1 1    5   22   19 o   61.575   2.3126   61.526   2.6856   61.623   3.7656 -0.9678650E-01 4.625148 
1 1 1    5   22   20 f   29.117   3.2919   23.371   4.9843   34.863   4.3014 -11.49233 6.583761 
1 1 1    5   22   21 o   20.523   3.8013   17.676   5.5466   23.371   5.1996 -5.695833 7.602630 
1 1 1    5   22   22 o   63.177   2.8099   66.184   4.1771   60.170   3.7596 6.013935 5.619879 
1 1 1    5   22   23 o   95.976   3.9595   97.972   6.7472   93.979   4.1456 3.992973 7.919013 
1 1 1    5   22   24 o   29.116   3.4118   29.883   4.3467   28.349   5.2600 1.533503 6.823654 
1 1 1    5   22   25 o   29.318   3.7560   32.242   3.8223   26.395   6.4669 5.846785 7.512093 
1 1 1    5   22   26 o   31.308   3.5398   12.900   5.8768   49.715   3.9475 -36.81442 7.079572 
1 1 1    5   22   27 o   46.072   3.4257   46.538   5.1836   45.606   4.4802 0.9318924 6.851404 
1 1 1    5   22   28 f   32.072   4.2327   34.339   6.1851   29.804   5.7800 4.534550 8.465396 
1 1 1    5   22   29 o   20.825   4.2677   12.206   5.6670   29.445   6.3825 -17.23886 8.535340 
1 1 1    5   22   30 o   12.574   3.9802   12.122   5.6167   13.027   5.6411 -0.9052000 7.960472 
1 1 1    5   22   31 o   17.443   4.5549   13.592   6.2403   21.294   6.6368 -7.701725 9.109764 
1 1 1    5   23    0 o   38.668   1.8973   39.385   2.3544   37.950   2.9759 1.434868 3.794661 
1 1 1    5   23    1 o   56.229   1.8838   53.346   2.3444   59.112   2.9493 -5.765968 3.767558 
1 1 1    5   23    2 o   45.168   1.9482   44.893   2.3000   45.444   3.1451 -0.5507011 3.896405 
1 1 1    5   23    3 o   54.423   1.8505   53.783   2.2335   55.063   2.9512 -1.280773 3.701049 
1 1 1    5   23    4 o   14.058   3.4761   11.596   4.5225   16.520   5.2801 -4.923698 6.952175 
1 1 1    5   23    5 o   14.540   3.6844   12.644   4.6516   16.435   5.7152 -3.790987 7.368883 
1 1 1    5   23    6 o   66.927   2.0569   65.437   2.4736   68.417   3.2870 -2.980385 4.113737 
1 1 1    5   23    7 o  153.767   4.1732  153.767   4.1732  ?   ?       ?      ? 
1 1 1    5   23    8 o   76.743   2.6697   76.743   2.6697  ?   ?       ?      ? 
1 1 1    5   23    9 o   73.602   2.7064   73.602   2.7064  ?   ?       ?      ? 
1 1 1    5   23   10 o   40.236   2.4676   40.236   2.4676  ?   ?       ?      ? 
1 1 1    5   23   11 o   46.143   2.4735   46.143   2.4735  ?   ?       ?      ? 
1 1 1    5   23   12 o   99.547   2.3820   98.068   2.9882  101.026   3.7103 -2.957771 4.763993 
1 1 1    5   23   13 o   64.109   2.2669   65.801   2.5289   62.418   3.7631 3.382904 4.533900 
1 1 1    5   23   14 o   50.666   2.1967   49.683   2.3956   51.648   3.6828 -1.965084 4.393436 
1 1 1    5   23   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   23   16 o   78.898   3.9008  ?   ?    78.898   3.9008      ?      ? 
1 1 1    5   23   17 o   68.299   2.6318   57.832   3.8440   78.766   3.5958 -20.93318 5.263649 
1 1 1    5   23   18 o   51.440   2.3517   54.624   2.7999   48.256   3.7793 6.368404 4.703459 
1 1 1    5   23   19 o   48.374   2.3298   48.228   2.6904   48.521   3.8043 -0.2931366 4.659520 
1 1 1    5   23   20 o   12.615   3.6305   10.645   4.5844   14.585   5.6306 -3.939529 7.260936 
1 1 1    5   23   21 o   24.903   3.6707   20.931   5.8247   28.875   4.4687 -7.943939 7.341410 
1 1 1    5   23   22 o   31.513   3.2979   26.351   5.0330   36.675   4.2630 -10.32396 6.595806 
1 1 1    5   23   23 o   29.613   3.6356   32.322   4.2505   26.905   5.8994 5.417522 7.271204 
1 1 1    5   23   24 o   45.417   2.8177   45.971   3.6069   44.863   4.3300 1.107876 5.635422 
1 1 1    5   23   25 o   14.329   3.9672   12.252   5.0244   16.405   6.1407 -4.152491 7.934312 
1 1 1    5   23   26 o   37.421   2.7003   34.927   3.3401   39.915   4.2439 -4.987942 5.400653 
1 1 1    5   23   27 o   26.960   3.8693   29.172   4.6186   24.749   6.2094 4.422369 7.738688 
1 1 1    5   23   28 o   38.670   4.2441   22.987   7.3905   54.353   4.1749 -31.36592 8.488147 
1 1 1    5   23   29 o   34.465   4.4206   34.087   7.1342   34.842   5.2222 -0.7553825 8.841262 
1 1 1    5   23   30 o   23.800   5.3085   19.614   7.6754   27.987   7.3355 -8.373053 10.61704 
1 1 1    5   24    0 o   68.199   2.0768   68.089   2.3659   68.310   3.4138 -0.2208862 4.153525 
1 1 1    5   24    1 o   41.745   2.0517   42.651   2.3627   40.840   3.3549 1.810894 4.103348 
1 1 1    5   24    2 o   48.974   1.8919   47.243   2.4701   50.705   2.8664 -3.462486 3.783893 
1 1 1    5   24    3 o   41.226   2.0645   40.105   2.5799   42.347   3.2239 -2.242920 4.129095 
1 1 1    5   24    4 o   94.272   2.4801   92.908   3.0896   95.636   3.8806 -2.728210 4.960284 
1 1 1    5   24    5 o   50.104   1.9176   49.002   2.2729   51.206   3.0892 -2.203621 3.835201 
1 1 1    5   24    6 o   40.955   1.9994   38.557   2.5207   43.352   3.1043 -4.795776 3.998858 
1 1 1    5   24    7 o   57.279   1.9548   59.275   2.3469   55.283   3.1268 3.991573 3.909587 
1 1 1    5   24    8 o   74.826   2.5996   74.826   2.5996  ?   ?       ?      ? 
1 1 1    5   24    9 o   38.050   2.6001   38.050   2.6001  ?   ?       ?      ? 
1 1 1    5   24   10 o   64.823   2.6326   64.823   2.6326  ?   ?       ?      ? 
1 1 1    5   24   11 o   21.872   4.0244   21.872   4.0244  ?   ?       ?      ? 
1 1 1    5   24   12 o   24.885   3.4870   24.885   3.4870  ?   ?       ?      ? 
1 1 1    5   24   13 o   19.912   3.5442   19.601   4.5464   20.223   5.4384 -0.6212540 7.088463 
1 1 1    5   24   14 o   54.696   2.1961   55.000   2.8896   54.393   3.3079 0.6069717 4.392267 
1 1 1    5   24   15 o   20.283   5.4226   20.283   5.4226  ?   ?       ?      ? 
1 1 1    5   24   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   24   17 o   61.233   2.7054   50.985   3.8026   71.481   3.8493 -20.49552 5.410814 
1 1 1    5   24   18 o   17.405   4.0322   15.750   5.4475   19.061   5.9464 -3.311069 8.064457 
1 1 1    5   24   19 o   47.556   2.4189   48.256   3.0024   46.856   3.7934 1.400486 4.837807 
1 1 1    5   24   20 o   77.147   2.3217   76.148   2.7351   78.146   3.7525 -1.997704 4.643498 
1 1 1    5   24   21 o   14.945   3.9018   11.806   4.9148   18.083   6.0614 -6.276879 7.803606 
1 1 1    5   24   22 o   23.275   4.0319   21.710   5.4441   24.840   5.9487 -3.130695 8.063810 
1 1 1    5   24   23 o   42.449   2.6203   42.153   3.7762   42.745   3.6337 -0.5914536 5.240545 
1 1 1    5   24   24 o   79.851   2.9547   78.461   4.1934   81.241   4.1637 -2.779434 5.909380 
1 1 1    5   24   25 o   28.071   3.4566   30.342   3.7163   25.799   5.8294 4.542147 6.913205 
1 1 1    5   24   26 o   16.245   3.9929   16.366   5.2707   16.124   5.9993 0.2418728 7.985752 
1 1 1    5   24   27 o   13.776   4.1265   14.018   5.8015   13.534   5.8699 0.4844151 8.253090 
1 1 1    5   24   28 o   17.739   4.4605   19.524   6.3702   15.954   6.2455 3.569801 8.921061 
1 1 1    5   24   29 o   26.135   4.4711   20.590   6.3360   31.680   6.3102 -11.08937 8.942260 
1 1 1    5   25    0 o   18.297   4.3352   18.824   5.2911   17.770   6.8687 1.054010 8.670341 
1 1 1    5   25    1 o   55.853   2.0545   58.335   2.3406   53.371   3.3771 4.963970 4.108933 
1 1 1    5   25    2 o   43.357   2.0384   42.939   2.5933   43.775   3.1457 -0.8354340 4.076803 
1 1 1    5   25    3 o   78.308   2.3976   77.390   3.0810   79.226   3.6743 -1.835396 4.795103 
1 1 1    5   25    4 o   80.879   2.3357   84.101   2.8284   77.656   3.7177 6.444809 4.671338 
1 1 1    5   25    5 o   27.432   2.5810   26.393   3.2189   28.471   4.0356 -2.078260 5.162096 
1 1 1    5   25    6 o   22.282   3.2615   20.642   4.2544   23.922   4.9446 -3.279926 6.522937 
1 1 1    5   25    7 o   10.834   3.2569   10.770   4.4943   10.897   4.7148 -0.1265697 6.513722 
1 1 1    5   25    8 o   71.634   3.0383   71.634   3.0383  ?   ?       ?      ? 
1 1 1    5   25    9 o   21.220   6.1369   21.220   6.1369  ?   ?       ?      ? 
1 1 1    5   25   10 o   12.263   4.9815   12.263   4.9815  ?   ?       ?      ? 
1 1 1    5   25   11 o   53.395   2.5144   53.395   2.5144  ?   ?       ?      ? 
1 1 1    5   25   12 o   67.457   3.1746   67.457   3.1746  ?   ?       ?      ? 
1 1 1    5   25   13 o   49.911   3.8810   49.911   3.8810  ?   ?       ?      ? 
1 1 1    5   25   14 o   32.468   2.4044   29.912   3.0035   35.024   3.7555 -5.111397 4.808862 
1 1 1    5   25   15 o   35.176   3.1025   32.004   3.6927   38.348   4.9865 -6.344242 6.204942 
1 1 1    5   25   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   25   17 o   54.881   3.2468   55.095   5.6342   54.666   3.2284 0.4291039 6.493589 
1 1 1    5   25   18 o   26.484   3.3943   24.607   5.0782   28.362   4.5053 -3.754265 6.788688 
1 1 1    5   25   19 o   32.976   2.7880   35.165   3.6407   30.788   4.2235 4.377144 5.576073 
1 1 1    5   25   20 o   31.530   2.7967   29.653   3.4921   33.407   4.3694 -3.754719 5.593431 
1 1 1    5   25   21 o   14.879   3.7966   10.851   4.7004   18.907   5.9635 -8.056289 7.593225 
1 1 1    5   25   22 o   12.045   3.6625   10.523   4.5855   13.567   5.7123 -3.044130 7.325063 
1 1 1    5   25   23 o   12.883   3.8554   13.677   5.5800   12.088   5.3218 1.588399 7.710857 
1 1 1    5   25   24 o   23.465   3.8949   23.649   4.6821   23.281   6.2257 0.3682575 7.789796 
1 1 1    5   25   25 o   29.674   3.5640   32.171   3.6140   27.177   6.1438 4.993683 7.127947 
1 1 1    5   25   26 o   29.099   3.7176   28.845   4.3715   29.353   6.0143 -0.5082169 7.435142 
1 1 1    5   25   27 o   15.434   4.0366   19.897   6.2594   10.971   5.0986 8.925709 8.073187 
1 1 1    5   25   28 o   39.139   4.5174   42.622   3.9654   35.655   8.1181 6.966312 9.034836 
1 1 1    5   26    0 o   28.548   3.7397   28.944   3.3756   28.152   6.6743 0.7923031 7.479337 
1 1 1    5   26    1 o   44.809   2.8169   42.970   2.7811   46.648   4.8996 -3.678200 5.633871 
1 1 1    5   26    2 o   13.966   3.5148   10.919   4.5897   17.013   5.3245 -6.094610 7.029598 
1 1 1    5   26    3 o   41.259   2.9659   39.470   3.0089   43.048   5.1120 -3.577785 5.931784 
1 1 1    5   26    4 o   42.813   2.2777   43.039   3.1784   42.587   3.2633 0.4514275 4.555346 
1 1 1    5   26    5 o   19.404   4.3348   20.592   5.0179   18.217   7.0699 2.375748 8.669667 
1 1 1    5   26    6 o   31.839   3.6941   30.621   3.8695   33.057   6.2938 -2.435526 7.388156 
1 1 1    5   26    7 o   46.975   2.3383   46.909   3.2484   47.041   3.3642 -0.1313133 4.676522 
1 1 1    5   26    8 o   32.655   3.5610   32.655   3.5610  ?   ?       ?      ? 
1 1 1    5   26    9 f   8.3317   3.9033   8.3317   3.9033  ?   ?       ?      ? 
1 1 1    5   26   10 f   17.262   5.4477   17.262   5.4477  ?   ?       ?      ? 
1 1 1    5   26   11 o   28.801   3.7444   28.801   3.7444  ?   ?       ?      ? 
1 1 1    5   26   12 o   30.837   3.1644   30.837   3.1644  ?   ?       ?      ? 
1 1 1    5   26   13 o   48.091   2.9757   48.091   2.9757  ?   ?       ?      ? 
1 1 1    5   26   14 f   21.392   4.8059   21.392   4.8059  ?   ?       ?      ? 
1 1 1    5   26   15 o   15.418   4.0280   13.438   5.3086   17.397   6.0595 -3.959146 8.055987 
1 1 1    5   26   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   26   17 o   16.086   5.7180  ?   ?    16.086   5.7180      ?      ? 
1 1 1    5   26   18 o   33.167   2.9271   30.045   4.2996   36.290   3.9729 -6.245571 5.854142 
1 1 1    5   26   19 o   39.998   2.5392   40.365   2.9167   39.631   4.1571 0.7340622 5.078301 
1 1 1    5   26   20 f   19.541   3.8816   20.097   4.7745   18.986   6.1214 1.110935 7.763238 
1 1 1    5   26   21 o   18.374   4.0283   18.392   5.3043   18.356   6.0641 0.3557587E-01 8.056589 
1 1 1    5   26   22 o   45.588   2.6467   46.067   3.2947   45.109   4.1432 0.9580727 5.293487 
1 1 1    5   26   23 o   26.352   3.8194   29.758   4.5056   22.947   6.1684 6.810221 7.638733 
1 1 1    5   26   24 o   23.414   4.0707   23.835   4.7870   22.993   6.5853 0.8425522 8.141356 
1 1 1    5   26   25 o   46.052   2.8562   45.809   3.4116   46.295   4.5817 -0.4856873 5.712364 
1 1 1    5   26   26 o   20.441   4.1501   21.715   5.1581   19.168   6.5030 2.546955 8.300293 
1 1 1    5   26   27 o   9.8226   3.3126   9.1049   4.4136   10.540   4.9409 -1.435332 6.625165 
1 1 1    5   27    0 o   30.540   3.7877   32.648   3.2187   28.433   6.8575 4.215631 7.575341 
1 1 1    5   27    1 o   9.3920   3.0558   8.9113   4.1329   9.8728   4.5022 -0.9614582 6.111521 
1 1 1    5   27    2 o   37.532   3.2407   35.408   3.6072   39.656   5.3848 -4.247227 6.481345 
1 1 1    5   27    3 o   22.013   3.7272   23.685   4.9906   20.340   5.5373 3.345457 7.454353 
1 1 1    5   27    4 o   59.932   3.0317   60.722   3.1154   59.142   5.2019 1.579807 6.063488 
1 1 1    5   27    5 o   43.515   2.2306   45.395   2.9252   41.634   3.3683 3.760490 4.461154 
1 1 1    5   27    6 o   38.038   3.2844   38.218   3.1969   37.858   5.7384 0.3597031 6.568831 
1 1 1    5   27    7 o   11.908   3.4493   10.142   4.4744   13.673   5.2506 -3.530965 6.898503 
1 1 1    5   27    8 o   12.787   5.6771   12.787   5.6771  ?   ?       ?      ? 
1 1 1    5   27    9 f   15.504   5.4742   15.504   5.4742  ?   ?       ?      ? 
1 1 1    5   27   10 o   17.242   4.9581   17.242   4.9581  ?   ?       ?      ? 
1 1 1    5   27   11 o   54.855   2.9327   54.855   2.9327  ?   ?       ?      ? 
1 1 1    5   27   12 o   36.943   3.3586   36.943   3.3586  ?   ?       ?      ? 
1 1 1    5   27   13 o   45.159   3.1633   45.159   3.1633  ?   ?       ?      ? 
1 1 1    5   27   14 f   21.635   5.5227   21.635   5.5227  ?   ?       ?      ? 
1 1 1    5   27   15 o   36.914   3.4803   36.914   3.4803  ?   ?       ?      ? 
1 1 1    5   27   16 o   47.885   2.9006   47.885   2.9006  ?   ?       ?      ? 
1 1 1    5   27   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   27   18 o   18.422   3.9749   19.684   5.4953   17.160   5.7447 2.524048 7.949830 
1 1 1    5   27   19 o   24.812   3.5386   23.397   4.3858   26.226   5.5545 -2.828676 7.077264 
1 1 1    5   27   20 o   21.020   4.0732   18.544   5.2550   23.496   6.2250 -4.952625 8.146492 
1 1 1    5   27   21 o   16.714   4.2255   13.930   5.6836   19.499   6.2543 -5.568514 8.451008 
1 1 1    5   27   22 o   13.653   3.9443   11.012   4.9379   16.295   6.1520 -5.282498 7.888541 
1 1 1    5   27   23 o   17.642   4.3927   16.355   5.9997   18.929   6.4176 -2.573637 8.785316 
1 1 1    5   27   24 o   22.061   4.3699   16.189   6.0989   27.933   6.2600 -11.74457 8.739871 
1 1 1    5   27   25 o   20.557   4.2837   17.056   5.5283   24.058   6.5451 -7.002230 8.567422 
1 1 1    5   27   26 o   17.030   4.0926   12.208   5.1388   21.852   6.3710 -9.644051 8.185162 
1 1 1    5   28    0 o   38.756   2.4585   41.766   2.9156   35.745   3.9593 6.021004 4.917010 
1 1 1    5   28    1 o   28.452   3.9790   28.391   4.2683   28.513   6.7166 -0.1213341 7.958088 
1 1 1    5   28    2 o   25.429   4.2116   28.172   4.1842   22.685   7.3104 5.486942 8.423118 
1 1 1    5   28    3 o   18.786   4.5193   18.964   5.5449   18.608   7.1381 0.3563824 9.038688 
1 1 1    5   28    4 o   30.008   3.9276   29.457   4.0605   30.558   6.7244 -1.100969 7.855295 
1 1 1    5   28    5 o   29.131   2.8124   30.262   3.4263   27.999   4.4608 2.262188 5.624746 
1 1 1    5   28    6 o   17.120   4.5795   16.366   5.6958   17.874   7.1726 -1.508322 9.159069 
1 1 1    5   28    7 o   20.903   3.8953   18.686   5.7831   23.120   5.2202 -4.434507 7.790644 
1 1 1    5   28    8 o   37.272   3.9073   37.272   3.9073  ?   ?       ?      ? 
1 1 1    5   28    9 o   14.874   5.1315   14.874   5.1315  ?   ?       ?      ? 
1 1 1    5   28   10 o   20.840   6.4233   20.840   6.4233  ?   ?       ?      ? 
1 1 1    5   28   11 o   14.603   5.5398   14.603   5.5398  ?   ?       ?      ? 
1 1 1    5   28   12 o   12.374   5.2723   12.374   5.2723  ?   ?       ?      ? 
1 1 1    5   28   13 o   28.191   4.5175   28.191   4.5175  ?   ?       ?      ? 
1 1 1    5   28   14 o   43.222   3.2691   43.222   3.2691  ?   ?       ?      ? 
1 1 1    5   28   15 o   41.142   2.8592   41.142   2.8592  ?   ?       ?      ? 
1 1 1    5   28   16 o   19.067   5.7513   19.067   5.7513  ?   ?       ?      ? 
1 1 1    5   28   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   28   18 o   49.592   2.2080   47.110   2.8943   52.073   3.3352 -4.963459 4.415966 
1 1 1    5   28   19 o   29.844   3.4903   25.592   5.3110   34.096   4.5302 -8.503868 6.980603 
1 1 1    5   28   20 o   16.885   3.8761   20.612   5.5157   13.157   5.4474 7.455548 7.752179 
1 1 1    5   28   21 o   15.873   4.4729   16.527   5.8807   15.219   6.7412 1.307726 8.945766 
1 1 1    5   28   22 o   12.437   4.0623   10.693   4.9413   14.181   6.4492 -3.487926 8.124527 
1 1 1    5   28   23 o   12.941   4.0506   12.818   5.2952   13.064   6.1312 -0.2455864 8.101295 
1 1 1    5   28   24 o   15.211   4.1557   12.456   5.4457   17.967   6.2789 -5.510934 8.311422 
1 1 1    5   29    0 o   23.456   4.3198   22.269   4.6229   24.642   7.2987 -2.373619 8.639578 
1 1 1    5   29    1 o   13.947   3.6587   16.100   5.2490   11.793   5.0983 4.307536 7.317401 
1 1 1    5   29    2 o   14.551   4.1576   15.580   5.5608   13.522   6.1823 2.057984 8.315261 
1 1 1    5   29    3 o   29.284   4.1162   28.986   4.3529   29.583   6.9875 -0.5973263 8.232418 
1 1 1    5   29    4 o   12.553   4.0144   11.212   4.9713   13.894   6.3046 -2.682306 8.028781 
1 1 1    5   29    5 o   19.657   4.5058   19.840   5.1170   19.473   7.4178 0.3671131 9.011544 
1 1 1    5   29    6 o   15.467   4.4646   15.409   5.8031   15.526   6.7865 -0.1169291 8.929259 
1 1 1    5   29    7 o   20.217   3.8809   14.937   5.6655   25.498   5.3053 -10.56098 7.761714 
1 1 1    5   29    8 o   8.2993   3.9861   8.2993   3.9861  ?   ?       ?      ? 
1 1 1    5   29    9 o   20.736   5.8418   20.736   5.8418  ?   ?       ?      ? 
1 1 1    5   29   10 o   25.030   4.9309   25.030   4.9309  ?   ?       ?      ? 
1 1 1    5   29   11 o   14.323   5.5751   14.323   5.5751  ?   ?       ?      ? 
1 1 1    5   29   12 o   34.476   3.8499   34.476   3.8499  ?   ?       ?      ? 
1 1 1    5   29   13 o   33.344   3.8655   33.344   3.8655  ?   ?       ?      ? 
1 1 1    5   29   14 o   14.512   5.1388   14.512   5.1388  ?   ?       ?      ? 
1 1 1    5   29   15 o   11.222   4.9874   11.222   4.9874  ?   ?       ?      ? 
1 1 1    5   29   16 o   15.043   5.6609   15.043   5.6609  ?   ?       ?      ? 
1 1 1    5   29   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   29   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   29   19 o   25.826   5.3211   25.826   5.3211  ?   ?       ?      ? 
1 1 1    5   29   20 o   27.848   3.6250   33.215   4.0754   22.480   5.9961 10.73444 7.249951 
1 1 1    5   29   21 o   19.497   4.2651   17.105   5.9344   21.889   6.1275 -4.783745 8.530152 
1 1 1    5   29   22 f   14.786   4.0911   14.402   5.7798   15.169   5.7914 -0.7676058 8.182116 
1 1 1    5   30    0 o   40.766   4.1079   43.174   3.6011   38.358   7.3845 4.816055 8.215702 
1 1 1    5   30    1 o   30.124   4.1648   33.108   3.6417   27.141   7.4913 5.967119 8.329590 
1 1 1    5   30    2 o   25.838   4.3150   30.745   4.2517   20.931   7.5100 9.814344 8.629973 
1 1 1    5   30    3 o   27.261   3.6211   33.638   3.8845   20.885   6.1122 12.75229 7.242133 
1 1 1    5   30    4 o   16.403   3.9420   17.443   5.3629   15.363   5.7791 2.079676 7.884078 
1 1 1    5   30    5 o   26.290   4.3911   31.501   4.4175   21.078   7.5904 10.42285 8.782283 
1 1 1    5   30    6 o   18.617   4.8452   16.807   5.9486   20.428   7.6498 -3.621151 9.690471 
1 1 1    5   30    7 o   15.741   3.9414   16.940   5.4279   14.543   5.7163 2.396805 7.882833 
1 1 1    5   30    8 o   31.177   4.3594   31.177   4.3594  ?   ?       ?      ? 
1 1 1    5   30    9 o   38.583   3.9627   38.583   3.9627  ?   ?       ?      ? 
1 1 1    5   30   10 o   25.323   5.2099   25.323   5.2099  ?   ?       ?      ? 
1 1 1    5   30   11 o   20.342   5.6440   20.342   5.6440  ?   ?       ?      ? 
1 1 1    5   30   12 o   31.557   3.9945   31.557   3.9945  ?   ?       ?      ? 
1 1 1    5   30   13 o   31.597   3.5312   31.597   3.5312  ?   ?       ?      ? 
1 1 1    5   30   14 o   36.308   3.6742   36.308   3.6742  ?   ?       ?      ? 
1 1 1    5   30   15 o   26.799   4.2111   26.799   4.2111  ?   ?       ?      ? 
1 1 1    5   30   16 o   27.234   4.1507   27.234   4.1507  ?   ?       ?      ? 
1 1 1    5   30   17 o   55.986   3.5635   55.986   3.5635  ?   ?       ?      ? 
1 1 1    5   30   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   30   19 o   15.097   6.2241   15.097   6.2241  ?   ?       ?      ? 
1 1 1    5   31    4 o   17.014   4.6878   12.669   5.4924   21.358   7.5983 -8.688899 9.375532 
1 1 1    5   31    5 o   13.433   4.2251   12.503   5.4093   14.364   6.4919 -1.861393 8.450158 
1 1 1    5   31    6 o   29.729   3.1687   30.747   4.5785   28.711   4.3816 2.035519 6.337325 
1 1 1    5   31    7 o   16.972   5.4068   16.972   5.4068  ?   ?       ?      ? 
1 1 1    5   31    8 o   10.844   4.9729   10.844   4.9729  ?   ?       ?      ? 
1 1 1    5   31    9 o   11.584   5.0436   11.584   5.0436  ?   ?       ?      ? 
1 1 1    5   31   10 o   14.156   5.6319   14.156   5.6319  ?   ?       ?      ? 
1 1 1    5   31   11 o   28.179   4.0291   28.179   4.0291  ?   ?       ?      ? 
1 1 1    5   31   12 o   27.471   5.2114   27.471   5.2114  ?   ?       ?      ? 
1 1 1    5   31   13 o   15.836   6.4188   15.836   6.4188  ?   ?       ?      ? 
1 1 1    5   31   14 o   11.610   4.9631   11.610   4.9631  ?   ?       ?      ? 
1 1 1    5   31   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -25    0 o   12.704   5.4273   12.704   5.4273  ?   ?       ?      ? 
1 1 1    6  -25    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -25    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -24    0 o   24.718   5.1220   20.854   7.4682   28.581   7.0117 -7.727394 10.24390 
1 1 1    6  -24    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -24    2 f   14.481   4.5189   15.481   6.7568   13.482   6.0022 1.998932 9.037804 
1 1 1    6  -24    3 f   16.906   5.2010   17.337   7.1492   16.475   7.5558 0.8625565 10.40197 
1 1 1    6  -24    4 o   13.571   4.3249   12.850   6.0384   14.291   6.1932 -1.441686 8.649763 
1 1 1    6  -24    5 o   15.767   5.0331   14.199   6.4753   17.335   7.7071 -3.135988 10.06623 
1 1 1    6  -23    0 o   14.855   4.7647   14.180   6.3536   15.530   7.1022 -1.349262 9.529409 
1 1 1    6  -23    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -23    2 o   19.574   8.2225  ?   ?    19.574   8.2225      ?      ? 
1 1 1    6  -23    3 o   14.366   4.4954   14.338   6.4653   14.394   6.2479 -0.5609608E-01 8.990890 
1 1 1    6  -23    4 o   19.101   5.4676   20.168   7.5479   18.034   7.9126 2.134079 10.93523 
1 1 1    6  -23    5 o   17.026   5.1942   17.603   7.2599   16.449   7.4305 1.153662 10.38843 
1 1 1    6  -23    6 o   13.391   4.3809   13.035   6.1135   13.747   6.2765 -0.7121496 8.761788 
1 1 1    6  -23    7 o   15.128   4.8622   15.882   6.8799   14.373   6.8724 1.508650 9.724350 
1 1 1    6  -23    8 o   14.187   4.6072   12.311   5.8851   16.062   7.0901 -3.750323 9.214367 
1 1 1    6  -22    0 o   18.829   4.8886   19.126   7.1860   18.532   6.6298 0.5935249 9.777192 
1 1 1    6  -22    1 o   38.750   3.8267   38.750   3.8267  ?   ?       ?      ? 
1 1 1    6  -22    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -22    3 o   36.648   3.9752   36.888   5.7156   36.407   5.5264 0.4806976 7.950395 
1 1 1    6  -22    4 f   33.645   5.5150   35.743   6.6219   31.546   8.8210 4.196499 11.02994 
1 1 1    6  -22    5 o   15.607   4.2140   16.737   5.6015   14.476   6.2971 2.260920 8.427934 
1 1 1    6  -22    6 o   27.756   5.2000   25.859   5.2338   29.654   8.9871 -3.795301 10.40000 
1 1 1    6  -22    7 o   19.883   4.5845   15.886   5.4712   23.879   7.3577 -7.992927 9.168974 
1 1 1    6  -22    8 o   20.277   4.8553   21.388   6.1579   19.165   7.5083 2.222914 9.710508 
1 1 1    6  -22    9 o   18.781   5.0967   17.888   5.7891   19.674   8.3901 -1.785349 10.19349 
1 1 1    6  -22   10 o   23.065   5.4681   27.264   7.7915   18.866   7.6742 8.398216 10.93624 
1 1 1    6  -21    0 o   27.619   5.3824   25.343   7.1077   29.894   8.0847 -4.550411 10.76479 
1 1 1    6  -21    1 o   20.230   4.3614   17.723   5.4699   22.737   6.7948 -5.014017 8.722857 
1 1 1    6  -21    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -21    3 o   27.887   5.6618   25.868   7.2870   29.907   8.6672 -4.039042 11.32350 
1 1 1    6  -21    4 o   39.175   3.4256   40.160   3.5512   38.189   5.8589 1.971123 6.851151 
1 1 1    6  -21    5 o   14.918   4.1610   14.604   5.4406   15.232   6.2971 -0.6279221 8.321936 
1 1 1    6  -21    6 o   41.968   4.5986   44.557   5.4717   39.379   7.3924 5.178204 9.197129 
1 1 1    6  -21    7 o   30.879   4.9909   35.109   6.7378   26.649   7.3647 8.460146 9.981790 
1 1 1    6  -21    8 o   21.050   5.2683   20.129   7.5236   21.971   7.3768 -1.841669 10.53666 
1 1 1    6  -21    9 o   23.052   5.8726   22.386   7.6435   23.717   8.9179 -1.331106 11.74527 
1 1 1    6  -21   10 o   13.776   4.4818   14.752   6.6209   12.800   6.0422 1.952271 8.963504 
1 1 1    6  -21   11 o   17.013   4.9982   15.776   5.9156   18.251   8.0581 -2.475793 9.996371 
1 1 1    6  -21   12 f   13.039   4.1685   12.099   5.2331   13.979   6.4901 -1.879534 8.337075 
1 1 1    6  -20    0 o   53.002   3.0765   54.282   4.5631   51.722   4.1275 2.560287 6.152925 
1 1 1    6  -20    1 o   13.873   3.9332   13.713   5.1878   14.033   5.9132 -0.3198156 7.866342 
1 1 1    6  -20    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -20    3 o   32.722   8.0441  ?   ?    32.722   8.0441      ?      ? 
1 1 1    6  -20    4 o   28.705   3.6258   30.169   3.9373   27.240   6.0897 2.928980 7.251688 
1 1 1    6  -20    5 o   29.719   5.3109   30.011   6.7837   29.428   8.1734 0.5837841 10.62186 
1 1 1    6  -20    6 o   50.355   3.7926   46.971   4.9382   53.739   5.7576 -6.768387 7.585201 
1 1 1    6  -20    7 o   55.219   3.4891   54.775   5.0048   55.664   4.8628 -0.8886604 6.978147 
1 1 1    6  -20    8 o   19.050   4.9105   16.257   6.8807   21.842   7.0078 -5.585304 9.821064 
1 1 1    6  -20    9 o   20.853   5.6688   19.910   7.4153   21.797   8.5763 -1.887522 11.33753 
1 1 1    6  -20   10 f   18.398   5.0889   20.442   7.4671   16.354   6.9160 4.087545 10.17782 
1 1 1    6  -20   11 o   17.062   5.3043   15.867   6.9291   18.256   8.0331 -2.389192 10.60861 
1 1 1    6  -20   12 o   21.964   5.5948   20.628   7.8268   23.300   7.9968 -2.671999 11.18957 
1 1 1    6  -20   13 o   15.998   4.7282   13.761   5.5960   18.235   7.6230 -4.473544 9.456498 
1 1 1    6  -20   14 o   18.676   5.1272   18.932   6.0882   18.421   8.2514 0.5117207 10.25436 
1 1 1    6  -19    0 o   43.265   3.9808   42.930   4.8994   43.601   6.2757 -0.6715508 7.961646 
1 1 1    6  -19    1 o   54.545   3.2373   51.850   3.0976   57.240   5.6856 -5.390305 6.474628 
1 1 1    6  -19    2 o   17.325   6.9553   17.325   6.9553  ?   ?       ?      ? 
1 1 1    6  -19    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -19    4 o   49.047   3.3031   47.086   5.0440   51.007   4.2660 -3.921783 6.606131 
1 1 1    6  -19    5 o   48.132   3.8631   47.011   4.9744   49.252   5.9119 -2.240612 7.726199 
1 1 1    6  -19    6 o   22.634   5.4767   21.873   7.3148   23.395   8.1529 -1.522152 10.95339 
1 1 1    6  -19    7 o   20.582   4.4179   19.327   5.8359   21.838   6.6342 -2.511141 8.835751 
1 1 1    6  -19    8 o   23.452   3.9529   27.763   4.0745   19.141   6.7749 8.622774 7.905807 
1 1 1    6  -19    9 o   27.068   4.9947   25.564   4.7703   28.573   8.7767 -3.009129 9.989314 
1 1 1    6  -19   10 o   19.952   4.6368   19.897   5.6345   20.007   7.3656 -0.1100693 9.273607 
1 1 1    6  -19   11 o   43.795   3.2681   46.439   3.2652   41.152   5.6623 5.286991 6.536283 
1 1 1    6  -19   12 o   17.824   5.1278   15.900   5.8737   19.748   8.4070 -3.847619 10.25564 
1 1 1    6  -19   13 o   19.126   5.0521   14.545   6.4970   23.707   7.7385 -9.162269 10.10422 
1 1 1    6  -19   14 o   15.823   4.7252   17.738   7.1595   13.909   6.1687 3.828951 9.450430 
1 1 1    6  -19   15 o   16.859   4.4920   18.290   5.8547   15.428   6.8143 2.861935 8.983965 
1 1 1    6  -19   16 o   16.635   4.9510   19.131   7.4255   14.140   6.5508 4.991122 9.902099 
1 1 1    6  -18    0 o   35.197   2.6588   33.190   3.7948   37.204   3.7249 -4.014294 5.317515 
1 1 1    6  -18    1 o   43.827   2.2000   41.821   3.2899   45.833   2.9217 -4.012459 4.399977 
1 1 1    6  -18    2 o   60.625   2.5290   60.146   3.5140   61.104   3.6379 -0.9582634 5.057952 
1 1 1    6  -18    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -18    4 o   27.180   4.4903   25.983   7.2192   28.378   5.3418 -2.394405 8.980635 
1 1 1    6  -18    5 o   16.662   4.5741   15.403   5.1872   17.922   7.5354 -2.518718 9.148175 
1 1 1    6  -18    6 o   45.097   3.2475   42.877   3.2983   47.316   5.5952 -4.438759 6.495019 
1 1 1    6  -18    7 o   15.441   4.5632   15.271   6.6417   15.611   6.2595 -0.3409338 9.126493 
1 1 1    6  -18    8 o   29.553   4.7278   29.828   6.9245   29.279   6.4387 0.5491467 9.455514 
1 1 1    6  -18    9 o   27.743   5.5620   29.140   7.1255   26.347   8.5424 2.793295 11.12407 
1 1 1    6  -18   10 o   20.733   5.5775   17.370   7.0487   24.096   8.6458 -6.725395 11.15499 
1 1 1    6  -18   11 o   33.117   4.6529   33.311   6.1312   32.923   7.0004 0.3874435 9.305803 
1 1 1    6  -18   12 o   28.889   5.1182   28.658   7.0244   29.120   7.4458 -0.4616909 10.23633 
1 1 1    6  -18   13 o   27.986   5.9400   26.180   7.4116   29.792   9.2845 -3.612387 11.87998 
1 1 1    6  -18   14 o   31.740   4.0141   29.344   4.4319   34.136   6.6941 -4.791508 8.028227 
1 1 1    6  -18   15 o   16.598   5.2133   15.476   6.7485   17.720   7.9479 -2.243540 10.42651 
1 1 1    6  -18   16 o   19.189   5.3026   17.750   7.2216   20.628   7.7666 -2.878126 10.60525 
1 1 1    6  -18   17 o   31.061   4.5605   28.611   5.1922   33.510   7.4990 -4.899368 9.121039 
1 1 1    6  -17    0 o   27.620   3.2741   25.458   5.0606   29.781   4.1556 -4.323372 6.548206 
1 1 1    6  -17    1 o   13.155   3.6537   14.095   5.1364   12.215   5.1978 1.879425 7.307484 
1 1 1    6  -17    2 o   74.092   2.6991   71.316   3.8643   76.867   3.7692 -5.550346 5.398106 
1 1 1    6  -17    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -17    4 o  114.458   5.5161  ?   ?   114.458   5.5161      ?      ? 
1 1 1    6  -17    5 o   41.950   2.4071   40.989   3.5077   42.910   3.2974 -1.920563 4.814218 
1 1 1    6  -17    6 o   52.348   2.2259   53.326   3.1495   51.370   3.1464 1.955406 4.451819 
1 1 1    6  -17    7 o   27.643   4.5163   26.901   4.2079   28.385   7.9925 -1.483374 9.032519 
1 1 1    6  -17    8 o   37.839   2.9730   37.734   3.3579   37.944   4.9072 -0.2105103 5.946065 
1 1 1    6  -17    9 o   22.889   4.2212   18.381   5.3174   27.397   6.5575 -9.016228 8.442492 
1 1 1    6  -17   10 o   50.674   3.8569   52.102   4.7013   49.245   6.1156 2.857380 7.713815 
1 1 1    6  -17   11 o   15.119   4.6740   12.098   5.0567   18.141   7.8621 -6.043191 9.347910 
1 1 1    6  -17   12 o   27.507   4.3954   29.625   4.2080   25.389   7.7181 4.235865 8.790717 
1 1 1    6  -17   13 o   17.790   4.6706   12.958   5.2231   22.622   7.7444 -9.664603 9.341105 
1 1 1    6  -17   14 o   37.353   5.1168   39.332   5.7360   35.374   8.4750 3.958347 10.23363 
1 1 1    6  -17   15 o   18.441   5.0474   18.267   7.2236   18.615   7.0516 -0.3479099 10.09484 
1 1 1    6  -17   16 o   22.027   4.8906   22.102   5.9442   21.952   7.7677 0.1503963 9.781165 
1 1 1    6  -17   17 o   15.404   4.7491   13.770   6.3450   17.037   7.0681 -3.267598 9.498259 
1 1 1    6  -17   18 f   25.539   5.6392   24.420   8.0666   26.658   7.8825 -2.238312 11.27849 
1 1 1    6  -16    0 o   49.347   2.3190   49.479   3.1595   49.215   3.3953 0.2640991 4.637921 
1 1 1    6  -16    1 o   74.863   2.6702   75.079   3.7652   74.647   3.7873 0.4321747 5.340493 
1 1 1    6  -16    2 o  124.419   4.2762  119.536   6.3275  129.301   5.7537 -9.764397 8.552357 
1 1 1    6  -16    3 o   79.391   3.9439   79.391   3.9439  ?   ?       ?      ? 
1 1 1    6  -16    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -16    5 o   24.968   3.6113   25.802   5.0641   24.135   5.1497 1.667810 7.222521 
1 1 1    6  -16    6 o   57.044   2.2489   56.621   3.2199   57.466   3.1404 -0.8445892 4.497745 
1 1 1    6  -16    7 f   62.834   2.3411   63.166   3.3457   62.503   3.2756 0.6626663 4.682203 
1 1 1    6  -16    8 f   52.858   2.2538   51.568   3.3230   54.149   3.0458 -2.580872 4.507670 
1 1 1    6  -16    9 o   70.281   3.6651   72.411   5.1887   68.152   5.1776 4.258965 7.330114 
1 1 1    6  -16   10 o  114.410   3.6685  112.480   4.9891  116.340   5.3796 -3.859268 7.336984 
1 1 1    6  -16   11 o   96.948   3.5900   93.742   4.3676  100.154   5.6987 -6.411247 7.179945 
1 1 1    6  -16   12 o   20.987   5.6047   20.475   7.3559   21.499   8.4583 -1.023531 11.20942 
1 1 1    6  -16   13 o   74.853   3.8712   81.864   5.2449   67.842   5.6952 14.02237 7.742371 
1 1 1    6  -16   14 o   46.660   3.4813   45.931   5.0898   47.388   4.7511 -1.457100 6.962695 
1 1 1    6  -16   15 o   16.076   5.0955   14.865   6.6342   17.286   7.7359 -2.421120 10.19102 
1 1 1    6  -16   16 o   15.893   4.5707   14.070   5.6849   17.716   7.1586 -3.645874 9.141341 
1 1 1    6  -16   17 o   24.227   5.5094   25.608   7.8960   22.845   7.6854 2.763182 11.01876 
1 1 1    6  -16   18 o   23.923   4.0066   32.497   4.3026   15.349   6.7602 17.14777 8.013256 
1 1 1    6  -16   19 o   24.949   5.6779   26.777   8.0734   23.122   7.9860 3.654831 11.35588 
1 1 1    6  -16   20 o   17.550   5.1906   16.824   6.1268   18.276   8.3804 -1.452175 10.38113 
1 1 1    6  -15    0 o   44.222   2.3778   42.987   3.2996   45.457   3.4247 -2.470249 4.755580 
1 1 1    6  -15    1 o  109.352   3.6006  110.244   4.8522  108.459   5.3211 1.785416 7.201258 
1 1 1    6  -15    2 o   45.346   2.4367   44.105   3.4227   46.587   3.4691 -2.482029 4.873316 
1 1 1    6  -15    3 o   51.671   2.3419   51.033   2.9583   52.309   3.6314 -1.275822 4.683878 
1 1 1    6  -15    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -15    5 o  105.220   3.2168  103.475   4.5081  106.966   4.5899 -3.491974 6.433521 
1 1 1    6  -15    6 o   51.076   2.4434   48.076   3.4563   54.075   3.4548 -5.999733 4.886868 
1 1 1    6  -15    7 o   42.823   2.5416   40.970   3.4975   44.676   3.6885 -3.705532 5.083116 
1 1 1    6  -15    8 o   68.683   2.5175   65.568   3.7977   71.797   3.3059 -6.228973 5.034989 
1 1 1    6  -15    9 o   17.675   4.2544   13.929   5.6225   21.421   6.3864 -7.491426 8.508737 
1 1 1    6  -15   10 o   23.413   4.1511   21.203   5.7352   25.623   6.0029 -4.419628 8.302276 
1 1 1    6  -15   11 o   14.763   4.4576   17.011   6.8885   12.515   5.6596 4.496030 8.915254 
1 1 1    6  -15   12 o   43.155   3.3990   45.571   4.6651   40.738   4.9446 4.833271 6.797926 
1 1 1    6  -15   13 o   27.285   4.8177   29.293   6.9895   25.276   6.6323 4.016821 9.635387 
1 1 1    6  -15   14 o   47.174   4.4331   47.730   5.7329   46.618   6.7635 1.111591 8.866270 
1 1 1    6  -15   15 o   60.497   2.9948   64.358   3.3967   56.635   4.9332 7.723686 5.989500 
1 1 1    6  -15   16 o   68.586   3.5886   66.429   5.3774   70.743   4.7534 -4.313065 7.177136 
1 1 1    6  -15   17 o   37.622   5.4791   38.940   6.4589   36.303   8.8524 2.637825 10.95816 
1 1 1    6  -15   18 o   18.172   4.6909   17.554   5.9426   18.790   7.2596 -1.236870 9.381708 
1 1 1    6  -15   19 o   16.606   5.0109   16.440   7.1978   16.772   6.9732 -0.3319759 10.02171 
1 1 1    6  -15   20 o   14.228   4.3323   13.475   5.6526   14.982   6.5670 -1.506948 8.664697 
1 1 1    6  -15   21 o   20.530   5.0466   15.933   7.1673   25.126   7.1064 -9.193495 10.09317 
1 1 1    6  -14    0 o   47.355   2.2837   44.624   3.3664   50.086   3.0868 -5.461842 4.567408 
1 1 1    6  -14    1 o   75.413   2.7230   75.115   3.8208   75.710   3.8809 -0.5951309 5.446048 
1 1 1    6  -14    2 o  157.444   5.0799  158.393   6.6061  156.494   7.7188 1.899261 10.15974 
1 1 1    6  -14    3 o  119.349   3.9685  119.426   5.4013  119.272   5.8157 0.1547546 7.937052 
1 1 1    6  -14    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -14    5 o   24.511   5.1592  ?   ?    24.511   5.1592      ?      ? 
1 1 1    6  -14    6 o   64.812   2.5564   66.677   3.5712   62.947   3.6588 3.729439 5.112761 
1 1 1    6  -14    7 f   50.643   2.5475   53.632   3.3858   47.655   3.8073 5.977322 5.094977 
1 1 1    6  -14    8 o   20.723   4.0377   19.492   5.2420   21.955   6.1428 -2.462748 8.075468 
1 1 1    6  -14    9 o   29.314   3.5281   27.067   5.1075   31.561   4.8685 -4.494762 7.056141 
1 1 1    6  -14   10 o   44.428   2.9380   45.053   3.6204   43.803   4.6282 1.250668 5.876033 
1 1 1    6  -14   11 o   49.490   2.5908   45.625   3.5313   53.356   3.7920 -7.730816 5.181597 
1 1 1    6  -14   12 o   39.815   2.8307   34.751   4.0745   44.879   3.9305 -10.12753 5.661326 
1 1 1    6  -14   13 o   44.803   4.0685   43.011   5.4111   46.594   6.0772 -3.582775 8.137082 
1 1 1    6  -14   14 f   24.989   4.0884   27.981   4.2794   21.996   6.9676 5.984940 8.176793 
1 1 1    6  -14   15 o   19.060   4.5039   17.520   5.6617   20.601   7.0061 -3.080816 9.007798 
1 1 1    6  -14   16 o   23.774   5.9109   23.724   7.7773   23.824   8.9034 -0.9926987E-01 11.82187 
1 1 1    6  -14   17 o   15.860   4.8477   15.791   6.9432   15.929   6.7671 -0.1382418 9.695435 
1 1 1    6  -14   18 o   26.511   4.3489   26.544   4.8906   26.479   7.1926 0.6479836E-01 8.697765 
1 1 1    6  -14   19 o   13.502   4.4029   14.924   6.7859   12.081   5.6119 2.843785 8.805786 
1 1 1    6  -14   20 o   14.858   4.6600   13.957   6.5363   15.760   6.6438 -1.803171 9.320057 
1 1 1    6  -14   21 o   14.658   4.3696   14.806   5.9884   14.509   6.3651 0.2966976 8.739297 
1 1 1    6  -14   22 o   21.183   5.4852   21.083   7.9055   21.282   7.6061 -0.1989059 10.97045 
1 1 1    6  -13    0 o   38.204   2.3506   39.428   3.2426   36.980   3.4040 2.448055 4.701277 
1 1 1    6  -13    1 o   45.742   2.1097   45.107   2.7042   46.376   3.2391 -1.268654 4.219492 
1 1 1    6  -13    2 o  133.508   4.5208  127.989   7.0720  139.027   5.6336 -11.03786 9.041552 
1 1 1    6  -13    3 o   53.468   2.3916   52.240   3.5507   54.696   3.2048 -2.456322 4.783129 
1 1 1    6  -13    4 o   51.935   3.3434   51.935   3.3434  ?   ?       ?      ? 
1 1 1    6  -13    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -13    6 o   56.329   2.1645   54.419   2.9850   58.239   3.1353 -3.820347 4.329014 
1 1 1    6  -13    7 o   58.157   2.3428   59.297   3.2946   57.018   3.3318 2.279213 4.685674 
1 1 1    6  -13    8 o   66.758   2.5682   66.491   3.5982   67.025   3.6654 -0.5333328 5.136385 
1 1 1    6  -13    9 o   82.927   2.8186   80.411   3.7167   85.443   4.2385 -5.031433 5.637260 
1 1 1    6  -13   10 o   32.824   3.2399   30.411   4.5302   35.236   4.6331 -4.824677 6.479820 
1 1 1    6  -13   11 o   57.018   2.5600   55.185   3.5119   58.850   3.7256 -3.664780 5.119906 
1 1 1    6  -13   12 o  100.195   3.4736  100.790   4.7244   99.601   5.0934 1.189491 6.947135 
1 1 1    6  -13   13 o   87.047   3.5016   92.811   4.5012   81.283   5.3650 11.52720 7.003101 
1 1 1    6  -13   14 o   78.488   3.0951   75.182   4.4553   81.793   4.2977 -6.611351 6.190292 
1 1 1    6  -13   15 o   55.628   2.7228   55.234   3.3935   56.021   4.2589 -0.7872047 5.445548 
1 1 1    6  -13   16 o   34.217   4.3320   49.258   4.8312   19.176   7.1919 30.08188 8.663934 
1 1 1    6  -13   17 o   45.493   3.9361   47.183   5.6743   43.803   5.4565 3.379505 7.872148 
1 1 1    6  -13   18 o   30.612   3.9456   27.232   5.4969   33.991   5.6617 -6.758139 7.891184 
1 1 1    6  -13   19 o   14.920   4.6927   16.399   7.2008   13.441   6.0196 2.958230 9.385420 
1 1 1    6  -13   20 o   28.886   5.1570   29.772   7.8229   28.001   6.7216 1.771080 10.31396 
1 1 1    6  -13   21 o   16.461   4.2790   19.628   5.9990   13.294   6.1035 6.333367 8.558039 
1 1 1    6  -13   22 o   21.030   5.4593   17.456   7.5539   24.604   7.8839 -7.148502 10.91870 
1 1 1    6  -13   23 o   15.328   4.7732   14.300   6.4329   16.355   7.0534 -2.054743 9.546378 
1 1 1    6  -12    0 o  131.590   4.2447  129.154   5.9233  134.026   6.0816 -4.871536 8.489434 
1 1 1    6  -12    1 o  105.075   3.6125  103.016   5.0397  107.135   5.1770 -4.118668 7.224949 
1 1 1    6  -12    2 o  106.840   3.2554  106.972   4.8357  106.708   4.3595 0.2642593 6.510751 
1 1 1    6  -12    3 o   59.750   2.2271   58.556   3.1477   60.944   3.1514 -2.388699 4.454111 
1 1 1    6  -12    4 o   60.057   2.3339   60.568   3.3489   59.546   3.2518 1.022041 4.667894 
1 1 1    6  -12    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -12    6 o   57.437   2.6618   57.669   3.5459   57.205   3.9709 0.4640274 5.323671 
1 1 1    6  -12    7 o   38.408   2.5650   42.454   3.4946   34.363   3.7556 8.090744 5.129963 
1 1 1    6  -12    8 o   21.976   4.1873   23.657   5.4842   20.294   6.3292 3.363005 8.374660 
1 1 1    6  -12    9 o  122.276   4.0129  122.551   5.4689  122.001   5.8740 0.5491791 8.025753 
1 1 1    6  -12   10 o   81.537   2.9242   81.210   4.0958   81.863   4.1746 -0.6527252 5.848364 
1 1 1    6  -12   11 o   26.899   3.9860   28.924   4.8057   24.874   6.3606 4.050362 7.971950 
1 1 1    6  -12   12 o   69.129   3.1535   74.151   3.5778   64.107   5.1941 10.04359 6.307085 
1 1 1    6  -12   13 o   50.628   2.7581   48.505   3.6695   52.751   4.1186 -4.246216 5.516130 
1 1 1    6  -12   14 o   49.067   2.8020   51.365   3.5196   46.768   4.3609 4.597279 5.604062 
1 1 1    6  -12   15 o   63.964   2.8891   61.018   4.0620   66.911   4.1094 -5.893032 5.778141 
1 1 1    6  -12   16 o   34.135   4.4955   44.934   5.2755   23.336   7.2806 21.59741 8.990993 
1 1 1    6  -12   17 o   21.577   5.1989   19.615   7.5956   23.539   7.1009 -3.924740 10.39786 
1 1 1    6  -12   18 o   37.508   3.4550   34.085   4.6893   40.932   5.0752 -6.847004 6.909904 
1 1 1    6  -12   19 o   55.791   3.9428   57.117   5.6424   54.465   5.5088 2.652195 7.885646 
1 1 1    6  -12   20 o   38.642   3.8341   35.641   5.4423   41.643   5.4021 -6.002056 7.668213 
1 1 1    6  -12   21 o   23.004   4.3300   27.615   5.0284   18.393   7.0507 9.222567 8.660098 
1 1 1    6  -12   22 o   17.355   5.2724   17.161   7.4791   17.548   7.4333 -0.3869095 10.54475 
1 1 1    6  -12   23 f   26.284   5.3757   30.228   7.0250   22.339   8.1389 7.889639 10.75138 
1 1 1    6  -12   24 o   12.673   4.0799   12.462   5.3366   12.884   6.1727 -0.4217081 8.159732 
1 1 1    6  -11    0 o  104.173   3.5498  104.354   5.1907  103.992   4.8437 0.3622742 7.099634 
1 1 1    6  -11    1 o   14.116   3.4655   16.005   5.3943   12.228   4.3522 3.776177 6.931090 
1 1 1    6  -11    2 o   42.016   2.0770   43.523   2.5533   40.509   3.2767 3.013775 4.154087 
1 1 1    6  -11    3 f  175.044   5.7516  175.787   7.9241  174.302   8.3388 1.485107 11.50330 
1 1 1    6  -11    4 o  140.991   4.6217  143.549   6.7753  138.432   6.2879 5.117325 9.243486 
1 1 1    6  -11    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -11    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -11    7 o   22.164   3.5829   22.068   5.4362   22.260   4.6687 -0.1921005 7.165808 
1 1 1    6  -11    8 o   75.061   2.6787   79.782   3.4789   70.340   4.0741 9.442474 5.357365 
1 1 1    6  -11    9 o   87.411   3.7988  105.269   4.1756   69.553   6.3472 35.71519 7.597530 
1 1 1    6  -11   10 o   32.325   3.4021   44.301   3.4557   20.348   5.8613 23.95335 6.804160 
1 1 1    6  -11   11 o   85.680   3.5400  104.771   4.0194   66.590   5.8285 38.18039 7.080030 
1 1 1    6  -11   12 o   89.147   3.3501   97.312   4.0276   80.982   5.3545 16.33016 6.700196 
1 1 1    6  -11   13 o   44.442   2.8853   41.401   3.7388   47.484   4.3955 -6.083370 5.770524 
1 1 1    6  -11   14 o   75.542   2.8989   77.283   3.9016   73.800   4.2885 3.483231 5.797737 
1 1 1    6  -11   15 o   78.954   3.1345   73.766   4.1443   84.141   4.7037 -10.37550 6.268950 
1 1 1    6  -11   16 o   18.566   3.7765   24.750   5.0935   12.382   5.5772 12.36813 7.553050 
1 1 1    6  -11   17 o   51.716   3.0213   54.824   3.5417   48.608   4.8958 6.215565 6.042577 
1 1 1    6  -11   18 o   30.677   3.5248   26.681   4.9049   34.673   5.0636 -7.992006 7.049653 
1 1 1    6  -11   19 o   37.924   4.5558   46.002   5.8277   29.847   7.0043 16.15531 9.111690 
1 1 1    6  -11   20 o   31.187   3.9805   31.390   4.5862   30.984   6.5071 0.4060707 7.960908 
1 1 1    6  -11   21 o   30.264   5.1914   38.789   7.0068   21.739   7.6620 17.05000 10.38272 
1 1 1    6  -11   22 o   29.542   5.6905   28.526   8.4160   30.557   7.6615 -2.031590 11.38100 
1 1 1    6  -11   23 o   18.826   4.9776   18.906   6.5455   18.746   7.5009 0.1602592 9.955296 
1 1 1    6  -11   24 o   15.748   4.6348   11.877   5.2262   19.619   7.6558 -7.742334 9.269557 
1 1 1    6  -11   25 o   52.412   4.5678   54.936   6.1028   49.889   6.7983 5.047138 9.135697 
1 1 1    6  -10    0 o  268.219   8.2895  268.185   12.024  268.253   11.414 -0.6875610E-01 16.57901 
1 1 1    6  -10    1 o   36.671   1.7100   36.092   2.2459   37.249   2.5793 -1.157253 3.420100 
1 1 1    6  -10    2 o  134.442   4.0881  134.543   6.5397  134.341   4.9074 0.2016754 8.176262 
1 1 1    6  -10    3 o  138.522   4.1476  139.324   5.7900  137.720   5.9402 1.603958 8.295164 
1 1 1    6  -10    4 o  160.611   4.7443  161.821   6.2754  159.400   7.1170 2.420486 9.488521 
1 1 1    6  -10    5 o   59.307   2.6694   59.307   2.6694  ?   ?       ?      ? 
1 1 1    6  -10    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6  -10    7 o   85.110   2.8415   85.064   3.7353   85.155   4.2831 -0.9111023E-01 5.683074 
1 1 1    6  -10    8 o   97.034   2.9152  101.101   3.9741   92.966   4.2663 8.135300 5.830468 
1 1 1    6  -10    9 o  104.560   3.3250  104.412   4.7494  104.709   4.6545 -0.2963486 6.649944 
1 1 1    6  -10   10 o   79.681   2.9162   78.705   4.0815   80.657   4.1664 -1.951920 5.832436 
1 1 1    6  -10   11 o  144.552   4.6864  146.373   6.1417  142.731   7.0802 3.642395 9.372817 
1 1 1    6  -10   12 o  134.893   6.7607  183.320   8.8493   86.466   10.223 96.85493 13.52146 
1 1 1    6  -10   13 f   39.280   2.9133   41.032   3.4949   37.529   4.6619 3.503414 5.826502 
1 1 1    6  -10   14 o  110.322   3.8557  108.997   5.3344  111.647   5.5687 -2.650734 7.711463 
1 1 1    6  -10   15 o   63.574   3.5359   63.574   3.5359  ?   ?       ?      ? 
1 1 1    6  -10   16 o   71.469   2.4310   72.910   3.6442   70.027   3.2186 2.882820 4.862051 
1 1 1    6  -10   17 o   67.003   3.6958   67.003   3.6958  ?   ?       ?      ? 
1 1 1    6  -10   18 o   82.890   3.6173   79.763   4.4401   86.016   5.7119 -6.253326 7.234651 
1 1 1    6  -10   19 o   24.357   4.2347   30.873   4.2035   17.841   7.3526 13.03125 8.469387 
1 1 1    6  -10   20 o   73.852   3.4841   72.981   4.1273   74.722   5.6144 -1.740509 6.968241 
1 1 1    6  -10   21 o   34.629   5.9262   29.581   7.9378   39.676   8.8018 -10.09464 11.85248 
1 1 1    6  -10   22 o   17.402   4.7301   16.873   6.2348   17.931   7.1151 -1.058466 9.460284 
1 1 1    6  -10   23 o   13.205   3.9967   15.106   5.8397   11.304   5.4582 3.802263 7.993364 
1 1 1    6  -10   24 o   12.727   4.1503   10.752   4.9358   14.702   6.6738 -3.950203 8.300670 
1 1 1    6  -10   25 o   18.819   5.4345   20.522   8.0873   17.117   7.2616 3.404633 10.86898 
1 1 1    6  -10   26 f   18.842   5.3569   17.283   7.5821   20.400   7.5696 -3.116426 10.71388 
1 1 1    6   -9    0 o  137.581   4.4186  137.903   5.5057  137.260   6.9124 0.6432495 8.837106 
1 1 1    6   -9    1 o  116.464   4.1166  117.359   5.7897  115.569   5.8537 1.789482 8.233296 
1 1 1    6   -9    2 o  159.181   4.8995  160.214   7.0175  158.148   6.8394 2.065994 9.799060 
1 1 1    6   -9    3 o  122.240   3.4650  122.221   4.9780  122.260   4.8213 -0.3882599E-01 6.929988 
1 1 1    6   -9    4 o  169.629   4.5997  171.007   6.1136  168.251   6.8741 2.755890 9.199441 
1 1 1    6   -9    5 o  216.434   5.9574  215.377   8.4168  217.490   8.4332 -2.113358 11.91481 
1 1 1    6   -9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -9    7 o  170.452   4.5706  170.296   6.5185  170.607   6.4086 -0.3111420 9.141114 
1 1 1    6   -9    8 o   89.784   3.0470   89.812   4.3441   89.755   4.2737 0.5731964E-01 6.093940 
1 1 1    6   -9    9 o  105.229   3.4436  104.122   4.5173  106.335   5.1987 -2.212601 6.887136 
1 1 1    6   -9   10 o   97.335   3.0422   97.315   4.2173   97.354   4.3858 -0.3865051E-01 6.084495 
1 1 1    6   -9   11 o  110.921   3.7145  110.984   5.4636  110.857   5.0338 0.1264877 7.428981 
1 1 1    6   -9   12 o  101.977   3.5848  101.858   4.8995  102.096   5.2343 -0.2373199 7.169567 
1 1 1    6   -9   13 o   38.120   3.0725   37.487   4.1124   38.753   4.5660 -1.266930 6.144912 
1 1 1    6   -9   14 o   83.920   5.2168  125.726   4.8266   42.113   9.2500 83.61301 10.43355 
1 1 1    6   -9   15 o  102.064   5.2577  102.064   5.2577  ?   ?       ?      ? 
1 1 1    6   -9   16 o   85.911   3.9141   85.911   3.9141  ?   ?       ?      ? 
1 1 1    6   -9   17 o   22.543   4.1764   22.499   5.2017   22.588   6.5355 -0.8939934E-01 8.352874 
1 1 1    6   -9   18 o   20.374   4.3350   23.064   5.9237   17.684   6.3308 5.379868 8.670066 
1 1 1    6   -9   19 o   92.930   3.9519   91.950   4.6810   93.910   6.3685 -1.959747 7.903780 
1 1 1    6   -9   20 o   48.555   4.0628   58.899   5.1857   38.210   6.2556 20.68918 8.125506 
1 1 1    6   -9   21 o   19.023   4.7139   16.380   5.8358   21.665   7.4044 -5.284981 9.427752 
1 1 1    6   -9   22 o   20.238   4.8005   20.902   6.2512   19.574   7.2871 1.327663 9.600977 
1 1 1    6   -9   23 o   44.200   4.1157   47.246   6.0075   41.153   5.6272 6.093048 8.231392 
1 1 1    6   -9   24 o   21.181   5.6693   18.107   7.8994   24.255   8.1340 -6.148945 11.33856 
1 1 1    6   -9   25 o   19.723   5.9454   18.018   7.9141   21.428   8.8745 -3.409948 11.89073 
1 1 1    6   -9   26 o   18.867   5.1645   15.929   7.3698   21.804   7.2370 -5.875468 10.32906 
1 1 1    6   -9   27 o   13.726   4.6287   15.320   7.2185   12.132   5.7958 3.188381 9.257347 
1 1 1    6   -8    0 o  256.084   8.4317  256.536   11.667  255.631   12.176 0.9043274 16.86345 
1 1 1    6   -8    1 o  348.724   11.704  345.624   16.994  351.823   16.099 -6.199066 23.40886 
1 1 1    6   -8    2 o  227.943   7.2694  226.335   10.105  229.552   10.453 -3.217148 14.53876 
1 1 1    6   -8    3 o  332.122   9.1885  332.152   12.611  332.092   13.367 0.5972290E-01 18.37692 
1 1 1    6   -8    4 o  181.418   6.0204  185.432   8.5236  177.404   8.5046 8.027832 12.04076 
1 1 1    6   -8    5 f  120.181   3.7755  120.846   5.2676  119.515   5.4104 1.331596 7.551096 
1 1 1    6   -8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -8    8 o   61.420   2.0131   61.662   2.6767   61.178   3.0075 0.4845963 4.026150 
1 1 1    6   -8    9 o  144.101   4.2889  144.761   6.6625  143.441   5.4027 1.320160 8.577772 
1 1 1    6   -8   10 o   53.486   2.2729   54.413   3.3458   52.559   3.0773 1.853790 4.545790 
1 1 1    6   -8   11 o  121.038   4.0038  120.013   5.9415  122.063   5.3684 -2.049881 8.007563 
1 1 1    6   -8   12 o  106.606   3.5107  108.194   4.9988  105.019   4.9306 3.175850 7.021308 
1 1 1    6   -8   13 o  157.891   5.1622  158.105   6.9821  157.677   7.6054 0.4278564 10.32430 
1 1 1    6   -8   14 o   69.546   2.7459   68.450   3.6823   70.643   4.0744 -2.193840 5.491811 
1 1 1    6   -8   15 o   74.023   2.8840   71.194   3.8819   76.852   4.2664 -5.658745 5.768093 
1 1 1    6   -8   16 f   48.724   3.9628   71.888   3.2583   25.560   7.2248 46.32753 7.925570 
1 1 1    6   -8   17 o   59.610   2.7372   58.650   3.5510   60.570   4.1665 -1.919670 5.474382 
1 1 1    6   -8   18 o   60.740   2.9323   59.903   3.7517   61.577   4.5076 -1.674038 5.864655 
1 1 1    6   -8   19 o   18.620   4.6121   18.321   6.3121   18.919   6.7263 -0.5988102 9.224168 
1 1 1    6   -8   20 o   36.712   3.4277   36.333   3.9059   37.091   5.6338 -0.7581711 6.855391 
1 1 1    6   -8   21 o   27.590   4.2335   28.754   4.2193   26.426   7.3409 2.327858 8.467073 
1 1 1    6   -8   22 o   24.049   5.5560   25.929   8.1872   22.169   7.5131 3.760090 11.11205 
1 1 1    6   -8   23 o   34.957   5.1638   33.318   7.8270   36.596   6.7379 -3.277645 10.32767 
1 1 1    6   -8   24 o   16.396   4.9183   14.333   6.7233   18.459   7.1802 -4.126115 9.836593 
1 1 1    6   -8   25 o   17.413   4.9263   15.880   6.8450   18.946   7.0866 -3.066646 9.852631 
1 1 1    6   -8   26 o   44.846   4.0786   45.758   4.1942   43.935   6.9964 1.822948 8.157286 
1 1 1    6   -8   27 o   20.541   4.9827   28.393   7.9883   12.689   5.9577 15.70367 9.965318 
1 1 1    6   -8   28 o   23.488   6.0894   23.117   8.9761   23.859   8.2311 -0.7420864 12.17872 
1 1 1    6   -7    0 o  203.839   6.9053  216.899   9.9542  190.780   9.5732 26.11943 13.81062 
1 1 1    6   -7    1 o   91.838   3.1112   92.937   4.5201   90.740   4.2762 2.197563 6.222350 
1 1 1    6   -7    2 o  139.093   4.3847  139.325   6.5262  138.862   5.8575 0.4627533 8.769377 
1 1 1    6   -7    3 o   78.478   2.4837   79.118   3.7829   77.839   3.2193 1.278900 4.967307 
1 1 1    6   -7    4 o  192.774   5.8852  196.000   8.8311  189.548   7.7815 6.452560 11.77031 
1 1 1    6   -7    5 o  134.545   3.8944  134.794   5.8312  134.297   5.1635 0.4976807 7.788774 
1 1 1    6   -7    6 o  210.651   10.389  210.651   10.389  ?   ?       ?      ? 
1 1 1    6   -7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -7    8 o   99.115   3.4655   99.301   4.9895   98.929   4.8108 0.3720169 6.931011 
1 1 1    6   -7    9 o  173.298   5.4865  176.381   8.7693  170.215   6.5958 6.166580 10.97292 
1 1 1    6   -7   10 o   43.400   2.1416   42.915   3.2914   43.884   2.7410 -0.9690475 4.283241 
1 1 1    6   -7   11 o   81.050   2.7349   81.286   4.0573   80.813   3.6685 0.4729996 5.469887 
1 1 1    6   -7   12 o   60.602   2.3250   58.831   3.1604   62.373   3.4110 -3.541073 4.650000 
1 1 1    6   -7   13 o   29.453   3.0622   29.971   4.4990   28.935   4.1555 1.035801 6.124474 
1 1 1    6   -7   14 o   64.826   2.4872   64.873   3.5761   64.779   3.4577 0.9460449E-01 4.974308 
1 1 1    6   -7   15 o  113.523   5.3908  113.523   5.3908  ?   ?       ?      ? 
1 1 1    6   -7   16 o   76.845   3.0052   75.532   4.0629   78.157   4.4292 -2.624702 6.010405 
1 1 1    6   -7   17 o  126.464   4.9318  128.738   6.2321  124.190   7.6454 4.547386 9.863654 
1 1 1    6   -7   18 o   86.335   4.6836   86.335   4.6836  ?   ?       ?      ? 
1 1 1    6   -7   19 o   14.790   4.2020   16.683   6.0787   12.896   5.8033 3.787214 8.404091 
1 1 1    6   -7   20 o   52.593   3.3003   60.808   3.6577   44.378   5.4944 16.43007 6.600523 
1 1 1    6   -7   21 o   49.137   3.0590   47.274   3.6682   51.000   4.8964 -3.726292 6.118074 
1 1 1    6   -7   22 o   61.273   3.2608   63.099   3.6885   59.446   5.3784 3.653015 6.521646 
1 1 1    6   -7   23 o   61.040   3.0713   61.499   3.7845   60.581   4.8383 0.9175758 6.142655 
1 1 1    6   -7   24 o   20.366   4.7071   21.402   6.0210   19.330   7.2370 2.072433 9.414186 
1 1 1    6   -7   25 o   19.212   4.7873   18.267   6.3196   20.158   7.1928 -1.890797 9.574607 
1 1 1    6   -7   26 o   24.335   4.7980   23.200   6.2341   25.471   7.2951 -2.270582 9.595961 
1 1 1    6   -7   27 o   14.854   4.3881   16.431   6.3129   13.276   6.0965 3.154770 8.776121 
1 1 1    6   -7   28 o   16.646   4.7990   15.216   6.3354   18.076   7.2102 -2.860378 9.598090 
1 1 1    6   -6    0 o  272.997   8.6880  272.760   11.262  273.234   13.232 -0.4734802 17.37594 
1 1 1    6   -6    1 o  191.067   5.2812  190.155   7.9462  191.979   6.9585 -1.824097 10.56238 
1 1 1    6   -6    2 o  347.923   13.897  ?   ?   347.923   13.897      ?      ? 
1 1 1    6   -6    3 o   77.258   3.0875   79.514   4.4944   75.002   4.2346 4.511513 6.175080 
1 1 1    6   -6    4 o   51.548   2.0642   49.409   3.2682   53.687   2.5225 -4.277969 4.128465 
1 1 1    6   -6    5 o  290.645   10.739  290.528   15.325  290.762   15.049 -0.2340698 21.47879 
1 1 1    6   -6    6 o  183.230   5.5995  180.339   7.6667  186.121   8.1632 -5.781570 11.19892 
1 1 1    6   -6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -6    8 o  109.806   3.4835  130.326   4.0241   89.286   5.6874 41.04053 6.967057 
1 1 1    6   -6    9 o  181.826   5.6878  183.302   9.1536  180.350   6.7540 2.951752 11.37565 
1 1 1    6   -6   10 o   52.170   2.0579   51.001   3.2215   53.340   2.5615 -2.338947 4.115750 
1 1 1    6   -6   11 o   67.989   2.3802   67.929   3.5817   68.049   3.1357 -0.1191254 4.760337 
1 1 1    6   -6   12 o   97.763   3.3720   96.351   4.8666   99.175   4.6687 -2.823929 6.743934 
1 1 1    6   -6   13 o   61.182   2.3577   61.959   3.3184   60.406   3.3502 1.552956 4.715478 
1 1 1    6   -6   14 f  106.822   3.3805  104.187   5.2357  109.457   4.2776 -5.270370 6.760971 
1 1 1    6   -6   15 o  108.282   3.3985  118.401   4.2635   98.164   5.2936 20.23692 6.797032 
1 1 1    6   -6   16 o   78.310   2.9154   77.172   3.6292   79.448   4.5636 -2.275856 5.830703 
1 1 1    6   -6   17 o  148.864   5.2613  152.595   7.2533  145.133   7.6232 7.462616 10.52258 
1 1 1    6   -6   18 o   39.084   3.0603   38.860   4.2349   39.309   4.4191 -0.4490623 6.120646 
1 1 1    6   -6   19 o   26.201   4.1668   23.832   5.3718   28.570   6.3713 -4.737831 8.333647 
1 1 1    6   -6   20 o  114.378   4.5270  119.421   4.8258  109.335   7.6607 10.08611 9.053946 
1 1 1    6   -6   21 o   51.476   2.5816   55.075   3.2672   47.876   3.9980 7.199066 5.163171 
1 1 1    6   -6   22 o   80.475   3.4772   81.217   4.4481   79.733   5.3459 1.483849 6.954419 
1 1 1    6   -6   23 o   32.950   4.8592   34.662   7.1029   31.238   6.6330 3.424597 9.718407 
1 1 1    6   -6   24 o   26.712   6.0236   27.387   8.1004   26.037   8.9174 1.350569 12.04720 
1 1 1    6   -6   25 o   54.798   3.9346   51.044   6.5810   58.552   4.3145 -7.508846 7.869221 
1 1 1    6   -6   26 o   40.159   4.8813   40.917   7.7091   39.402   5.9899 1.515713 9.762679 
1 1 1    6   -6   27 o   18.655   5.4374   19.044   8.1470   18.265   7.2033 0.7787514 10.87479 
1 1 1    6   -6   28 o   16.872   5.1901   14.179   5.9212   19.564   8.5257 -5.385034 10.38018 
1 1 1    6   -6   29 o   21.716   5.0268   21.823   6.4427   21.609   7.7180 0.2142353 10.05365 
1 1 1    6   -5    0 f  355.379   13.219  355.379   13.219  ?   ?       ?      ? 
1 1 1    6   -5    1 o  174.225   6.8933  174.225   6.8933  ?   ?       ?      ? 
1 1 1    6   -5    2 o  254.016   9.7352  ?   ?   254.016   9.7352      ?      ? 
1 1 1    6   -5    3 o   31.642   1.6904   31.653   2.4155   31.632   2.3654 0.2094841E-01 3.380816 
1 1 1    6   -5    4 o  113.582   4.3344  116.647   5.5559  110.516   6.6543 6.130981 8.668804 
1 1 1    6   -5    5 o  124.730   4.2914  133.817   6.2077  115.643   5.9270 18.17386 8.582843 
1 1 1    6   -5    6 o  171.299   5.6117  170.040   7.3391  172.558   8.4913 -2.517868 11.22337 
1 1 1    6   -5    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -5    9 o  155.100   4.3263  153.797   6.4703  156.404   5.7447 -2.606354 8.652521 
1 1 1    6   -5   10 o   98.729   2.9792   96.898   4.3904  100.560   4.0283 -3.661209 5.958400 
1 1 1    6   -5   11 o  122.607   3.6639  121.552   5.0488  123.662   5.3109 -2.110062 7.327745 
1 1 1    6   -5   12 o  125.546   3.3774  124.992   4.6866  126.099   4.8645 -1.106934 6.754838 
1 1 1    6   -5   13 o   72.966   2.4472   68.655   3.4705   77.277   3.4511 -8.622620 4.894380 
1 1 1    6   -5   14 o   49.574   2.3575   47.407   3.5761   51.742   3.0730 -4.335049 4.715076 
1 1 1    6   -5   15 o  144.389   4.6057  168.949   5.6794  119.829   7.2521 49.12008 9.211330 
1 1 1    6   -5   16 o  153.817   4.8141  154.292   6.6324  153.342   6.9796 0.9492188 9.628219 
1 1 1    6   -5   17 o  137.474   4.8450  138.136   6.0882  136.812   7.5386 1.323730 9.689996 
1 1 1    6   -5   18 o   90.084   3.3783   88.049   4.6192   92.120   4.9311 -4.071556 6.756674 
1 1 1    6   -5   19 o   93.460   3.1069   93.021   4.4079   93.900   4.3796 -0.8791199 6.213761 
1 1 1    6   -5   20 o   75.144   3.0167   72.307   3.9728   77.980   4.5408 -5.673576 6.033385 
1 1 1    6   -5   21 o   38.924   3.0530   43.061   3.5383   34.786   4.9762 8.274403 6.105909 
1 1 1    6   -5   22 o   53.854   2.9347   56.574   3.6254   51.133   4.6160 5.441639 5.869476 
1 1 1    6   -5   23 o   51.535   3.2349   49.567   4.4705   53.503   4.6769 -3.936069 6.469895 
1 1 1    6   -5   24 o   19.534   4.5369   21.127   5.9167   17.941   6.8795 3.185867 9.073812 
1 1 1    6   -5   25 o   34.720   4.7757   38.586   3.9776   30.854   8.6838 7.731924 9.551416 
1 1 1    6   -5   26 o   26.975   4.8029   28.614   5.5346   25.336   7.8512 3.278400 9.605896 
1 1 1    6   -5   27 o   30.774   5.4560   33.331   8.6124   28.217   6.7006 5.114550 10.91195 
1 1 1    6   -5   28 o   23.442   5.7499   22.635   8.8666   24.249   7.3232 -1.613544 11.49979 
1 1 1    6   -5   29 o   26.661   6.1587   28.824   9.3548   24.498   8.0129 4.325853 12.31747 
1 1 1    6   -5   30 o   22.050   5.0981   24.715   6.8755   19.386   7.5292 5.328758 10.19611 
1 1 1    6   -4    0 f  273.796   12.570  273.796   12.570  ?   ?       ?      ? 
1 1 1    6   -4    1 o  368.710   14.767  368.710   14.767  ?   ?       ?      ? 
1 1 1    6   -4    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -4    3 o  131.109   3.3573  131.442   4.7618  130.776   4.7341 0.6662292 6.714616 
1 1 1    6   -4    4 o  236.219   6.7594  238.198   9.4009  234.240   9.7150 3.958176 13.51881 
1 1 1    6   -4    5 o  319.035   13.219  ?   ?   319.035   13.219      ?      ? 
1 1 1    6   -4    6 o  277.506   7.5937  300.205   10.207  254.806   11.246 45.39841 15.18739 
1 1 1    6   -4    7 o  302.723   11.484  302.723   11.484  ?   ?       ?      ? 
1 1 1    6   -4    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -4    9 o   32.913   2.2353   31.958   2.4750   33.869   3.7230 -1.911118 4.470609 
1 1 1    6   -4   10 o   85.965   2.8355   86.859   4.5870   85.071   3.3347 1.788193 5.671095 
1 1 1    6   -4   11 o   54.259   2.2150   54.192   3.4156   54.327   2.8211 -0.1345863 4.429948 
1 1 1    6   -4   12 o  173.775   5.4655  175.055   8.7468  172.495   6.5561 2.559891 10.93106 
1 1 1    6   -4   13 o   36.546   2.1279   43.455   2.6420   29.638   3.3363 13.81673 4.255752 
1 1 1    6   -4   14 o   53.909   2.1316   51.035   2.7590   56.783   3.2501 -5.748169 4.263291 
1 1 1    6   -4   15 f   52.156   2.2543   49.343   3.2736   54.969   3.1001 -5.626331 4.508563 
1 1 1    6   -4   16 o   75.725   2.9947   71.632   4.0219   79.817   4.4383 -8.184853 5.989492 
1 1 1    6   -4   17 o  124.881   4.5144  122.532   6.2740  127.229   6.4927 -4.696594 9.028741 
1 1 1    6   -4   18 o   43.382   2.7594   40.986   3.6593   45.777   4.1311 -4.790710 5.518716 
1 1 1    6   -4   19 o   77.401   3.2185   77.024   4.3449   77.777   4.7494 -0.7527237 6.436937 
1 1 1    6   -4   20 o  121.113   5.3001  121.113   5.3001  ?   ?       ?      ? 
1 1 1    6   -4   21 o   75.705   5.0654   75.705   5.0654  ?   ?       ?      ? 
1 1 1    6   -4   22 o   32.214   3.5679   27.260   5.0880   37.168   5.0032 -9.908129 7.135833 
1 1 1    6   -4   23 o   35.663   3.8936   21.410   6.4521   49.917   4.3603 -28.50733 7.787254 
1 1 1    6   -4   24 o   31.088   4.1756   30.936   5.5401   31.240   6.2491 -0.3038292 8.351272 
1 1 1    6   -4   25 o   37.916   4.6827   37.914   7.0668   37.918   6.1459 -0.3696442E-02 9.365451 
1 1 1    6   -4   26 o   50.022   4.6896   67.262   5.9630   32.782   7.2395 34.47959 9.379164 
1 1 1    6   -4   27 o   37.869   3.9616   40.365   4.3959   35.373   6.5920 4.991745 7.923292 
1 1 1    6   -4   28 o   15.969   4.5151   15.942   6.1208   15.996   6.6393 -0.5392647E-01 9.030202 
1 1 1    6   -4   29 o   23.467   5.9517   26.673   9.2395   20.262   7.5048 6.410862 11.90341 
1 1 1    6   -4   30 o   17.153   5.2378   17.566   7.9207   16.741   6.8557 0.8252811 10.47557 
1 1 1    6   -3    0 o  203.954   5.8855  200.282   9.1626  207.625   7.3893 -7.343765 11.77095 
1 1 1    6   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -3    2 f  103.351   3.4538  107.763   4.2524   98.938   5.4436 8.824646 6.907679 
1 1 1    6   -3    3 o   24.654   1.6805   24.997   2.3096   24.311   2.4417 0.6857071 3.361001 
1 1 1    6   -3    4 o  219.873   5.7093  223.786   7.5341  215.961   8.5804 7.824936 11.41864 
1 1 1    6   -3    5 o  189.014   7.4433  ?   ?   189.014   7.4433      ?      ? 
1 1 1    6   -3    6 f  254.196   7.1066  253.198   9.9020  255.193   10.196 -1.995468 14.21315 
1 1 1    6   -3    7 o  271.353   9.5733  271.353   9.5733  ?   ?       ?      ? 
1 1 1    6   -3    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -3    9 o  146.798   3.9433  148.382   5.5997  145.213   5.5536 3.169388 7.886641 
1 1 1    6   -3   10 f   98.644   3.0140  100.416   4.1243   96.871   4.3963 3.545456 6.028045 
1 1 1    6   -3   11 o   91.787   2.5423   91.351   3.4370   92.222   3.7469 -0.8712006 5.084511 
1 1 1    6   -3   12 o   71.754   2.2378   77.718   3.0035   65.790   3.3183 11.92770 4.475690 
1 1 1    6   -3   13 o   50.956   1.9386   48.642   2.6793   53.271   2.8025 -4.628654 3.877187 
1 1 1    6   -3   14 f  163.827   4.5505  161.754   6.4635  165.899   6.4071 -4.145264 9.101018 
1 1 1    6   -3   15 o  102.285   3.2102   90.727   4.4813  113.844   4.5978 -23.11755 6.420356 
1 1 1    6   -3   16 o   75.730   2.5403   73.584   3.4264   77.875   3.7513 -4.290207 5.080600 
1 1 1    6   -3   17 o   92.682   2.9881   93.969   4.1346   91.395   4.3150 2.573982 5.976186 
1 1 1    6   -3   18 o   43.248   2.8134   42.597   4.1839   43.898   3.7625 -1.300823 5.626818 
1 1 1    6   -3   19 o   90.332   3.2465   89.616   4.5175   91.047   4.6639 -1.431320 6.493062 
1 1 1    6   -3   20 o   60.513   2.8368   57.097   3.9105   63.929   4.1107 -6.832787 5.673639 
1 1 1    6   -3   21 f   75.065   4.1371   75.065   4.1371  ?   ?       ?      ? 
1 1 1    6   -3   22 o   69.575   3.3075   71.847   4.0653   67.302   5.2183 4.544876 6.614929 
1 1 1    6   -3   23 f   51.303   3.3583   52.590   3.9753   50.016   5.4139 2.573402 6.716609 
1 1 1    6   -3   24 o   23.549   4.6124   21.560   6.0170   25.539   6.9923 -3.979023 9.224760 
1 1 1    6   -3   25 o   26.483   4.5008   23.328   5.6753   29.638   6.9870 -6.309528 9.001510 
1 1 1    6   -3   26 o   29.938   4.0502   30.047   4.6083   29.828   6.6619 0.2187462 8.100471 
1 1 1    6   -3   27 o   53.077   4.0772   55.462   6.1797   50.691   5.3203 4.770588 8.154450 
1 1 1    6   -3   28 o   26.113   5.7505   30.221   8.6769   22.005   7.5488 8.216125 11.50101 
1 1 1    6   -3   29 o   26.103   5.3603   27.634   5.6662   24.572   9.1009 3.062065 10.72066 
1 1 1    6   -3   30 f   20.219   5.0005   17.413   6.5885   23.024   7.5240 -5.610373 10.00091 
1 1 1    6   -3   31 o   14.930   4.9101   17.500   7.9546   12.360   5.7586 5.139306 9.820267 
1 1 1    6   -2    0 o   22.415   1.1443   20.816   1.6500   24.013   1.5858 -3.197346 2.288510 
1 1 1    6   -2    1 o  200.594   5.6631  197.428   8.4179  203.760   7.5777 -6.332092 11.32616 
1 1 1    6   -2    2 o  182.904   5.1473  183.029   6.8087  182.779   7.7214 0.2503204 10.29457 
1 1 1    6   -2    3 o  383.194   14.189  ?   ?   383.194   14.189      ?      ? 
1 1 1    6   -2    4 o  228.259   8.9016  228.259   8.9016  ?   ?       ?      ? 
1 1 1    6   -2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -2    7 o   97.393   3.3410   92.553   4.6920  102.233   4.7577 -9.680313 6.682062 
1 1 1    6   -2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -2   10 o  135.640   4.3378  135.859   6.6376  135.422   5.5864 0.4373016 8.675518 
1 1 1    6   -2   11 o  166.169   4.3865  164.248   6.4374  168.090   5.9604 -3.842041 8.773052 
1 1 1    6   -2   12 o   71.503   2.6891   90.713   3.0078   52.294   4.4584 38.41954 5.378151 
1 1 1    6   -2   13 o   38.513   2.4206   38.629   3.9150   38.397   2.8477 0.2317390 4.841107 
1 1 1    6   -2   14 o  159.548   4.2984  158.480   6.1851  160.616   5.9706 -2.136398 8.596725 
1 1 1    6   -2   15 o  172.761   4.7051  173.762   6.6958  171.760   6.6119 2.002533 9.410160 
1 1 1    6   -2   16 o  127.843   6.3727  127.843   6.3727  ?   ?       ?      ? 
1 1 1    6   -2   17 o   86.855   3.2160   62.466   5.1434  111.243   3.8621 -48.77718 6.431991 
1 1 1    6   -2   18 o   83.688   3.0943   69.572   4.6020   97.803   4.1376 -28.23045 6.188579 
1 1 1    6   -2   19 o   67.544   3.0293   58.084   4.2440   77.005   4.3239 -18.92173 6.058678 
1 1 1    6   -2   20 o   29.581   3.5204   19.632   5.8334   39.529   3.9426 -19.89734 7.040803 
1 1 1    6   -2   21 o   85.857   4.5940   85.857   4.5940  ?   ?       ?      ? 
1 1 1    6   -2   22 o   42.833   3.2239   44.046   4.1950   41.621   4.8966 2.425198 6.447861 
1 1 1    6   -2   23 o   39.904   3.3651   37.437   4.1868   42.371   5.2693 -4.934082 6.730115 
1 1 1    6   -2   24 o   44.553   3.2156   41.460   4.3657   47.646   4.7223 -6.185707 6.431131 
1 1 1    6   -2   25 o   16.988   4.2235   9.8919   4.6397   24.085   7.0587 -14.19269 8.447020 
1 1 1    6   -2   26 o   39.114   4.6872   35.429   7.5860   42.800   5.5076 -7.370502 9.374488 
1 1 1    6   -2   27 o   40.958   3.3716   38.394   4.2721   43.522   5.2173 -5.127811 6.743211 
1 1 1    6   -2   28 o   25.897   4.5316   26.373   5.5374   25.422   7.1750 0.9508286 9.063282 
1 1 1    6   -2   29 o   24.894   5.6636   26.946   8.4939   22.842   7.4941 4.103493 11.32726 
1 1 1    6   -2   30 o   36.052   3.8586   33.297   5.4276   38.808   5.4862 -5.511116 7.717295 
1 1 1    6   -2   31 o   11.949   3.9249   11.501   5.2623   12.398   5.8246 -0.8972645 7.849709 
1 1 1    6   -1    0 o   42.839   1.3434   41.293   2.0329   44.384   1.7568 -3.091038 2.686878 
1 1 1    6   -1    1 o  197.301   5.5590  196.937   7.5856  197.665   8.1283 -0.7280273 11.11799 
1 1 1    6   -1    2 o  178.526   7.0835  178.526   7.0835  ?   ?       ?      ? 
1 1 1    6   -1    3 o  108.636   3.1181  105.573   4.7902  111.700   3.9931 -6.127380 6.236285 
1 1 1    6   -1    4 o  100.902   3.4237   92.786   5.3908  109.018   4.2221 -16.23174 6.847404 
1 1 1    6   -1    5 o  119.923   3.8059  133.980   5.1369  105.867   5.6172 28.11308 7.611873 
1 1 1    6   -1    6 f   31.542   1.5668   30.802   2.0721   32.281   2.3506 -1.478870 3.133518 
1 1 1    6   -1    7 o  231.390   12.054  231.390   12.054  ?   ?       ?      ? 
1 1 1    6   -1    8 o   95.755   4.4277   95.755   4.4277  ?   ?       ?      ? 
1 1 1    6   -1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   -1   10 o  113.321   3.0757  113.376   4.2755  113.267   4.4227 0.1097412 6.151424 
1 1 1    6   -1   11 o  160.469   4.3565  167.404   5.5445  153.534   6.7212 13.86946 8.713014 
1 1 1    6   -1   12 o   62.141   2.0143   61.346   2.8849   62.936   2.8120 -1.590466 4.028685 
1 1 1    6   -1   13 o  141.715   4.8257  155.454   7.1806  127.977   6.4488 27.47658 9.651344 
1 1 1    6   -1   14 o   77.237   2.4844   77.004   3.2641   77.470   3.7463 -0.4652634 4.968793 
1 1 1    6   -1   15 o  180.639   4.9146  173.334   7.3430  187.945   6.5341 -14.61121 9.829224 
1 1 1    6   -1   16 o   36.431   2.2267   41.241   2.8323   31.621   3.4366 9.619896 4.453378 
1 1 1    6   -1   17 o   88.908   2.9512   91.475   3.7472   86.340   4.5604 5.134460 5.902413 
1 1 1    6   -1   18 o   30.870   2.7657   29.088   4.0132   32.651   3.8067 -3.563396 5.531450 
1 1 1    6   -1   19 o  119.290   5.4206  119.290   5.4206  ?   ?       ?      ? 
1 1 1    6   -1   20 o   52.227   2.6164   50.782   3.4736   53.672   3.9135 -2.890079 5.232739 
1 1 1    6   -1   21 o   18.926   4.2244   13.647   5.6366   24.204   6.2938 -10.55649 8.448835 
1 1 1    6   -1   22 o   18.169   4.7045   19.314   6.8739   17.024   6.4248 2.289703 9.409004 
1 1 1    6   -1   23 o   70.632   4.1761   70.632   4.1761  ?   ?       ?      ? 
1 1 1    6   -1   24 o   26.270   4.2488   24.506   5.9128   28.034   6.1030 -3.528694 8.497554 
1 1 1    6   -1   25 o   51.359   3.2647   49.420   4.3348   53.298   4.8828 -3.877724 6.529315 
1 1 1    6   -1   26 o   80.007   5.0591   80.007   5.0591  ?   ?       ?      ? 
1 1 1    6   -1   27 o   37.731   3.6652   33.263   4.7364   42.198   5.5947 -8.935165 7.330326 
1 1 1    6   -1   28 o   70.293   3.8752   68.586   6.0327   72.001   4.8658 -3.415565 7.750433 
1 1 1    6   -1   29 o   59.125   2.9546   56.952   3.8007   61.298   4.5246 -4.345810 5.909100 
1 1 1    6   -1   30 o   25.732   5.7060   26.081   8.5799   25.383   7.5245 0.6983280 11.41197 
1 1 1    6   -1   31 o   15.095   4.5282   13.692   5.9225   16.497   6.8513 -2.805191 9.056326 
1 1 1    6   -1   32 f   14.939   4.5231   12.979   5.8076   16.899   6.9357 -3.919961 9.046165 
1 1 1    6    0    0 o  194.602   5.1829  199.530   7.5220  189.675   7.1322 9.854645 10.36572 
1 1 1    6    0    1 o  245.309   7.0517  242.099   10.047  248.518   9.8976 -6.419235 14.10344 
1 1 1    6    0    2 o  108.416   3.0652  104.938   4.4999  111.895   4.1634 -6.956711 6.130470 
1 1 1    6    0    3 o   67.086   2.0509   66.431   2.7810   67.741   3.0149 -1.309433 4.101716 
1 1 1    6    0    4 o   51.205   2.1406   51.205   2.1406  ?   ?       ?      ? 
1 1 1    6    0    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    6 o  188.435   5.4551  186.935   7.7966  189.935   7.6319 -2.999344 10.91019 
1 1 1    6    0    7 o   36.531   2.5762   36.531   2.5762  ?   ?       ?      ? 
1 1 1    6    0    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   10 o  276.681   10.203  ?   ?   276.681   10.203      ?      ? 
1 1 1    6    0   11 o  228.281   6.3218  250.897   8.3451  205.665   9.4985 45.23122 12.64367 
1 1 1    6    0   12 o  118.356   3.5775   90.612   5.9439  146.100   3.9828 -55.48843 7.154912 
1 1 1    6    0   13 o  118.398   3.4476  119.970   4.8643  116.826   4.8869 3.143921 6.895171 
1 1 1    6    0   14 o  145.305   4.0722  149.418   5.5259  141.192   5.9829 8.225662 8.144393 
1 1 1    6    0   15 o   39.675   2.0496   43.259   2.6054   36.091   3.1648 7.167831 4.099287 
1 1 1    6    0   16 f  120.426   3.7533  127.147   4.4675  113.706   6.0324 13.44126 7.506508 
1 1 1    6    0   17 o   87.460   2.5770   80.414   3.7768   94.506   3.5070 -14.09192 5.153961 
1 1 1    6    0   18 o   36.574   3.0202   20.375   5.2751   52.772   2.9426 -32.39629 6.040372 
1 1 1    6    0   19 o  200.552   6.1581  194.394   8.3943  206.710   9.0125 -12.31528 12.31623 
1 1 1    6    0   20 o   96.980   3.4690   95.356   4.8568   98.604   4.9544 -3.248795 6.937903 
1 1 1    6    0   21 o   41.346   3.0117   42.651   3.7298   40.042   4.7296 2.608944 6.023300 
1 1 1    6    0   22 o   48.394   3.1312   44.752   4.6041   52.035   4.2449 -7.282932 6.262312 
1 1 1    6    0   23 o   34.762   3.4387   33.555   4.7045   35.968   5.0166 -2.413059 6.877333 
1 1 1    6    0   24 o   46.693   3.4253   40.867   4.7356   52.519   4.9503 -11.65251 6.850643 
1 1 1    6    0   25 f  117.956   3.8164  115.990   6.1521  119.923   4.5178 -3.932602 7.632761 
1 1 1    6    0   26 o   83.992   4.1595   83.992   4.1595  ?   ?       ?      ? 
1 1 1    6    0   27 o   39.823   4.3357   43.678   6.3786   35.968   5.8741 7.710094 8.671338 
1 1 1    6    0   28 o   25.253   4.5214   27.809   5.6222   22.698   7.0825 5.111069 9.042789 
1 1 1    6    0   29 o   17.830   5.1640   20.554   8.1179   15.105   6.3849 5.448715 10.32798 
1 1 1    6    0   30 o   13.708   4.1507   15.446   6.1182   11.970   5.6108 3.475477 8.301439 
1 1 1    6    0   31 o   18.888   5.3896   22.192   8.5095   15.584   6.6167 6.607866 10.77923 
1 1 1    6    0   32 f   16.212   4.7510   16.112   6.4809   16.311   6.9488 -0.1986580 9.502009 
1 1 1    6    1    0 o   60.010   1.9297   64.482   2.5129   55.538   2.9293 8.943306 3.859427 
1 1 1    6    1    1 o  170.850   5.0741  172.521   6.4496  169.179   7.8352 3.342484 10.14827 
1 1 1    6    1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1    3 f  155.119   4.0821  158.062   5.4663  152.176   6.0642 5.886795 8.164208 
1 1 1    6    1    4 o   98.603   3.1119   93.994   4.5029  103.213   4.2965 -9.219208 6.223811 
1 1 1    6    1    5 o  155.511   4.5477  156.806   5.9658  154.216   6.8656 2.590179 9.095477 
1 1 1    6    1    6 o  156.434   5.8333  ?   ?   156.434   5.8333      ?      ? 
1 1 1    6    1    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1    8 o  132.323   6.7903   64.820   11.740  199.825   6.8269 -135.0053 13.58062 
1 1 1    6    1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   11 f  162.258   4.6071  166.408   6.2317  158.108   6.7872 8.299423 9.214147 
1 1 1    6    1   12 o  124.550   3.5953  127.107   4.8337  121.993   5.3235 5.114311 7.190530 
1 1 1    6    1   13 f  118.722   3.5713  118.846   5.0156  118.597   5.0853 0.2483139 7.142551 
1 1 1    6    1   14 o  115.772   3.2801  113.246   4.6212  118.299   4.6562 -5.052788 6.560160 
1 1 1    6    1   15 o   70.738   2.4110   69.240   3.2928   72.237   3.5228 -2.997215 4.822040 
1 1 1    6    1   16 o   74.768   2.5027   72.402   3.3726   77.134   3.6987 -4.731369 5.005476 
1 1 1    6    1   17 o  130.945   7.4827   47.397   14.135  214.493   4.9162 -167.0966 14.96535 
1 1 1    6    1   18 o   66.403   2.4433   67.090   3.3518   65.716   3.5558 1.373116 4.886505 
1 1 1    6    1   19 o   55.866   2.4856   55.034   3.4499   56.697   3.5792 -1.662888 4.971147 
1 1 1    6    1   20 o   79.398   5.3794   30.173   8.9343  128.624   5.9942 -98.45096 10.75877 
1 1 1    6    1   21 o   41.246   2.9084   45.338   3.7180   37.155   4.4734 8.182793 5.816756 
1 1 1    6    1   22 o   23.710   5.7495   23.710   5.7495  ?   ?       ?      ? 
1 1 1    6    1   23 o   46.475   2.9463   48.031   3.4149   44.919   4.8023 3.112404 5.892644 
1 1 1    6    1   24 o   50.176   4.5070   50.176   4.5070  ?   ?       ?      ? 
1 1 1    6    1   25 o   95.630   5.3911   95.630   5.3911  ?   ?       ?      ? 
1 1 1    6    1   26 o   16.202   4.4063   17.504   6.2527   14.901   6.2101 2.603045 8.812571 
1 1 1    6    1   27 o   24.526   5.6529   19.496   6.4121   29.556   9.3116 -10.05970 11.30580 
1 1 1    6    1   28 o   37.254   3.8704   16.388   6.2934   58.119   4.5069 -41.73176 7.740751 
1 1 1    6    1   29 o   15.369   4.3666   17.521   6.3628   13.217   5.9819 4.303912 8.733153 
1 1 1    6    1   30 o   25.109   5.2061   29.405   7.4592   20.812   7.2646 8.593407 10.41222 
1 1 1    6    1   31 o   13.333   4.1489   14.898   6.1106   11.768   5.6138 3.130643 8.297812 
1 1 1    6    1   32 o   22.138   5.5781   23.380   8.3562   20.897   7.3916 2.482664 11.15620 
1 1 1    6    1   33 o   11.070   3.7402   10.113   4.9055   12.027   5.6475 -1.913816 7.480498 
1 1 1    6    2    0 o  198.531   6.1801  202.681   8.1142  194.381   9.3238 8.299973 12.36018 
1 1 1    6    2    1 o   64.992   1.8083   65.004   2.5269   64.980   2.5873 0.2416992E-01 3.616502 
1 1 1    6    2    2 o   38.317   1.8916   38.317   1.8916  ?   ?       ?      ? 
1 1 1    6    2    3 o  193.540   6.5213  199.557   9.3155  187.524   9.1287 12.03217 13.04264 
1 1 1    6    2    4 o   96.980   3.2148  102.569   4.0113   91.392   5.0250 11.17638 6.429700 
1 1 1    6    2    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2    6 o   63.033   3.5349   36.187   5.2573   89.878   4.7269 -53.69111 7.069895 
1 1 1    6    2    7 o  130.400   4.0347  119.554   6.0193  141.247   5.3743 -21.69278 8.069362 
1 1 1    6    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   11 o  277.495   11.143  171.544   16.378  383.445   15.115 -211.9013 22.28652 
1 1 1    6    2   12 o  205.955   5.7173  197.356   8.5827  214.554   7.5557 -17.19768 11.43462 
1 1 1    6    2   13 o  117.993   3.2545  116.085   4.6773  119.900   4.5265 -3.815369 6.508979 
1 1 1    6    2   14 o  136.023   4.1276  110.625   6.2489  161.423   5.3945 -50.79789 8.255204 
1 1 1    6    2   15 o  183.133   5.1639  180.773   7.5536  185.493   7.0433 -4.719376 10.32786 
1 1 1    6    2   16 o   83.399   2.6384   95.325   3.3543   71.472   4.0736 23.85337 5.276894 
1 1 1    6    2   17 o  130.095   4.2389  129.109   6.8615  131.080   4.9791 -1.970322 8.477708 
1 1 1    6    2   18 o  118.151   3.5667  118.430   4.7754  117.873   5.2992 0.5574722 7.133422 
1 1 1    6    2   19 o   79.110   5.4171   23.872   9.0514  134.348   5.9544 -110.4762 10.83429 
1 1 1    6    2   20 o   67.848   2.7452   74.752   3.8725   60.945   3.8920 13.80749 5.490349 
1 1 1    6    2   21 o  103.682   3.9855  103.231   5.3767  104.133   5.8847 -0.9017105 7.971067 
1 1 1    6    2   22 o   65.438   2.8325   63.437   3.7301   67.439   4.2637 -4.001743 5.665007 
1 1 1    6    2   23 o   43.812   2.7864   43.261   3.6829   44.363   4.1824 -1.102268 5.572850 
1 1 1    6    2   24 o   46.884   3.3895   40.554   4.6400   53.213   4.9423 -12.65978 6.779087 
1 1 1    6    2   25 o   77.339   4.2570   77.339   4.2570  ?   ?       ?      ? 
1 1 1    6    2   26 o   21.752   4.0613   13.467   5.6665   30.037   5.8194 -16.57015 8.122515 
1 1 1    6    2   27 o   38.674   3.4841   38.767   4.3589   38.582   5.4365 0.1847610 6.968192 
1 1 1    6    2   28 o   50.593   4.1609   49.729   4.2542   51.457   7.1522 -1.728691 8.321833 
1 1 1    6    2   29 o   30.926   3.8593   14.543   6.0592   47.308   4.7815 -32.76421 7.718625 
1 1 1    6    2   30 o   27.782   4.4739   27.970   5.8429   27.595   6.7768 0.3750000 8.947890 
1 1 1    6    2   31 o   59.168   3.5925   59.796   5.2554   58.540   4.8996 1.255707 7.185083 
1 1 1    6    2   32 o   18.704   5.6584   14.938   6.1791   22.470   9.4809 -7.531727 11.31678 
1 1 1    6    2   33 o   24.467   5.2364   26.396   6.4919   22.538   8.2180 3.857992 10.47281 
1 1 1    6    3    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3    1 o   66.029   2.3666   87.030   2.6266   45.029   3.9376 42.00083 4.733261 
1 1 1    6    3    2 o  116.340   3.1174  114.225   4.2000  118.454   4.6078 -4.228996 6.234747 
1 1 1    6    3    3 o  162.398   4.8415  158.907   5.9320  165.890   7.6532 -6.982407 9.683007 
1 1 1    6    3    4 o   41.143   1.6422   46.640   2.3240   35.646   2.3208 10.99333 3.284377 
1 1 1    6    3    5 o  181.034   4.9300  181.956   6.6180  180.113   7.3091 1.842239 9.860059 
1 1 1    6    3    6 o  308.960   12.883  ?   ?   308.960   12.883      ?      ? 
1 1 1    6    3    7 o  151.518   4.8910  189.416   5.7839  113.620   7.8888 75.79662 9.781923 
1 1 1    6    3    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   11 o   96.642   3.7995  ?   ?    96.642   3.7995      ?      ? 
1 1 1    6    3   12 o   76.076   4.7387   24.437   8.8272  127.716   3.4502 -103.2788 9.477489 
1 1 1    6    3   13 o  145.374   4.0032  144.527   5.6236  146.220   5.6989 -1.692368 8.006366 
1 1 1    6    3   14 o  110.335   3.2274  109.821   4.6492  110.849   4.4777 -1.028091 6.454828 
1 1 1    6    3   15 o  128.908   4.4120   94.024   7.0460  163.792   5.3118 -69.76778 8.823930 
1 1 1    6    3   16 o  180.673   4.8957  184.795   6.7235  176.551   7.1180 8.243561 9.791407 
1 1 1    6    3   17 o   25.566   3.7043   23.113   6.4868   28.019   3.5792 -4.905392 7.408674 
1 1 1    6    3   18 o  131.214   3.8979  115.140   5.9848  147.288   4.9956 -32.14819 7.795746 
1 1 1    6    3   19 o   60.952   2.3670   59.221   3.2997   62.683   3.3945 -3.461918 4.733993 
1 1 1    6    3   20 o   66.117   4.2623   17.629   7.4403  114.605   4.1604 -96.97576 8.524525 
1 1 1    6    3   21 o   36.415   2.9586   31.894   4.5049   40.936   3.8364 -9.042276 5.917109 
1 1 1    6    3   22 f   94.073   3.5757   92.410   4.7962   95.735   5.3046 -3.325874 7.151400 
1 1 1    6    3   23 o   22.642   6.0678   22.642   6.0678  ?   ?       ?      ? 
1 1 1    6    3   24 o  134.298   5.4295  120.754   7.0255  147.842   8.2802 -27.08726 10.85909 
1 1 1    6    3   25 o   70.588   4.0754   70.588   4.0754  ?   ?       ?      ? 
1 1 1    6    3   26 o   61.489   3.4237   65.115   4.2398   57.862   5.3769 7.252499 6.847447 
1 1 1    6    3   27 o   23.541   4.4459   15.325   6.1257   31.757   6.4450 -16.43217 8.891706 
1 1 1    6    3   28 o   15.873   4.5536   13.394   5.7900   18.351   7.0296 -4.956770 9.107162 
1 1 1    6    3   29 o   34.693   3.6513   33.423   4.4261   35.963   5.8084 -2.539967 7.302625 
1 1 1    6    3   30 o   24.576   4.5446   13.886   5.8241   35.265   6.9781 -21.37871 9.089214 
1 1 1    6    3   31 o   33.888   4.3610   27.751   6.6868   40.024   5.6001 -12.27297 8.722091 
1 1 1    6    3   32 o   25.981   5.8617   26.132   6.2998   25.829   9.8870 0.3031979 11.72345 
1 1 1    6    3   33 o   13.923   4.2766   11.527   5.2497   16.320   6.7525 -4.792509 8.553144 
1 1 1    6    4    0 o  134.277   4.5930  134.277   4.5930  ?   ?       ?      ? 
1 1 1    6    4    1 o  190.684   8.5992  190.684   8.5992  ?   ?       ?      ? 
1 1 1    6    4    2 o  242.036   6.8934  241.728   10.172  242.344   9.3061 -0.6159821 13.78688 
1 1 1    6    4    3 o  292.390   9.1245  294.289   13.646  290.491   12.116 3.798370 18.24903 
1 1 1    6    4    4 o  141.351   4.8565   94.851   8.1328  187.852   5.3102 -93.00170 9.712958 
1 1 1    6    4    5 o   71.778   3.5984   71.778   3.5984  ?   ?       ?      ? 
1 1 1    6    4    6 o  155.175   6.2944  155.175   6.2944  ?   ?       ?      ? 
1 1 1    6    4    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4    8 o  112.421   5.4183  112.421   5.4183  ?   ?       ?      ? 
1 1 1    6    4    9 o   18.068   3.3581   18.068   3.3581  ?   ?       ?      ? 
1 1 1    6    4   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   12 o  127.269   3.9026  113.775   5.8124  140.762   5.2095 -26.98747 7.805278 
1 1 1    6    4   13 o  231.642   6.5470  214.550   9.4951  248.735   9.0165 -34.18483 13.09405 
1 1 1    6    4   14 f  286.726   7.5819  291.249   11.174  282.202   10.251 9.046906 15.16387 
1 1 1    6    4   15 o  159.900   4.5403  158.688   6.3251  161.113   6.5154 -2.424988 9.080618 
1 1 1    6    4   16 o   69.915   2.3913   68.745   3.3249   71.086   3.4378 -2.341064 4.782624 
1 1 1    6    4   17 o   61.382   3.8733   17.351   7.0534  105.412   3.2030 -88.06056 7.746573 
1 1 1    6    4   18 o   78.854   3.5635   43.601   6.2505  114.107   3.4244 -70.50557 7.127066 
1 1 1    6    4   19 f   39.991   2.3575   40.608   3.1236   39.374   3.5318 1.233791 4.714900 
1 1 1    6    4   20 o   90.762   2.9514   88.972   3.9326   92.552   4.4021 -3.579765 5.902842 
1 1 1    6    4   21 o  155.581   5.3534  161.199   6.6408  149.963   8.3984 11.23639 10.70675 
1 1 1    6    4   22 o   30.960   3.1504   11.024   5.0270   50.896   3.7987 -39.87216 6.300846 
1 1 1    6    4   23 o  117.841   6.6200   61.514   9.8051  174.169   8.8970 -112.6552 13.23997 
1 1 1    6    4   24 o  119.310   5.5929  119.310   5.5929  ?   ?       ?      ? 
1 1 1    6    4   25 o   69.550   4.2129   69.550   4.2129  ?   ?       ?      ? 
1 1 1    6    4   26 o   35.160   3.7610   38.174   4.2569   32.147   6.2016 6.027855 7.522015 
1 1 1    6    4   27 o   50.552   3.6551   16.555   6.7387   84.550   2.8337 -67.99490 7.310269 
1 1 1    6    4   28 o   41.311   4.2016   29.596   6.6631   53.025   5.1202 -23.42868 8.403149 
1 1 1    6    4   29 o   81.303   3.3698   77.110   4.6255   85.495   4.9018 -8.385223 6.739646 
1 1 1    6    4   30 o   31.797   4.3992   30.122   5.8386   33.472   6.5819 -3.349623 8.798321 
1 1 1    6    4   31 o   22.951   5.5833   22.646   8.6066   23.255   7.1148 -0.6088181 11.16664 
1 1 1    6    4   32 o   16.783   5.2198   14.857   6.0786   18.710   8.4874 -3.852877 10.43966 
1 1 1    6    4   33 o   14.916   4.5072   11.831   5.3768   18.001   7.2354 -6.169530 9.014500 
1 1 1    6    4   34 o   17.195   4.6774   15.725   6.2568   18.664   6.9544 -2.939397 9.354779 
1 1 1    6    5    0 o   69.490   2.7084   69.490   2.7084  ?   ?       ?      ? 
1 1 1    6    5    1 o   80.457   2.4317   86.903   3.4509   74.012   3.4269 12.89117 4.863358 
1 1 1    6    5    2 o   95.871   3.1376   72.304   4.9134  119.437   3.9034 -47.13284 6.275181 
1 1 1    6    5    3 o   30.580   1.6477   43.907   1.8609   17.253   2.7196 26.65429 3.295321 
1 1 1    6    5    4 o  106.044   2.8656  105.049   3.9309  107.038   4.1706 -1.988373 5.731147 
1 1 1    6    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    7 o  128.468   5.2386  128.468   5.2386  ?   ?       ?      ? 
1 1 1    6    5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    9 o  298.922   14.679  298.922   14.679  ?   ?       ?      ? 
1 1 1    6    5   10 o   22.381   3.2118   22.381   3.2118  ?   ?       ?      ? 
1 1 1    6    5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   12 f  234.178   9.7649  336.237   10.049  132.119   16.746 204.1184 19.52984 
1 1 1    6    5   13 o  141.936   4.4631  134.567   6.1724  149.305   6.4481 -14.73877 8.926186 
1 1 1    6    5   14 o  110.881   4.1349   81.798   6.2319  139.965   5.4363 -58.16679 8.269839 
1 1 1    6    5   15 o   76.829   4.2346   38.426   7.3688  115.232   4.1745 -76.80623 8.469141 
1 1 1    6    5   16 o   60.077   4.1176   20.221   7.2934   99.933   3.8242 -79.71172 8.235127 
1 1 1    6    5   17 o  113.540   7.1499   33.971   12.983  193.108   5.9930 -159.1366 14.29983 
1 1 1    6    5   18 o  145.114   8.9548   45.448   16.705  244.781   6.4572 -199.3331 17.90967 
1 1 1    6    5   19 o   63.042   4.0987   18.365   7.3981  107.720   3.5307 -89.35580 8.197416 
1 1 1    6    5   20 o   67.779   4.6859   23.776   8.2124  111.782   4.5150 -88.00627 9.371731 
1 1 1    6    5   21 o   48.357   2.9615   34.009   5.1581   62.706   2.9113 -28.69649 5.923029 
1 1 1    6    5   22 o   41.584   2.9716   33.169   4.4692   50.000   3.9175 -16.83062 5.943120 
1 1 1    6    5   23 o   92.053   4.6941   92.053   4.6941  ?   ?       ?      ? 
1 1 1    6    5   24 o  118.541   4.6413  127.644   5.6975  109.439   7.3285 18.20480 9.282693 
1 1 1    6    5   25 o   68.271   3.8674   68.271   3.8674  ?   ?       ?      ? 
1 1 1    6    5   26 o   40.806   2.5836   42.418   4.1691   39.194   3.0526 3.224670 5.167230 
1 1 1    6    5   27 o   37.242   3.4998   36.709   3.9769   37.775   5.7601 -1.065681 6.999559 
1 1 1    6    5   28 o   27.255   3.6240   15.029   6.1598   39.482   3.8197 -24.45315 7.247931 
1 1 1    6    5   29 o   27.461   4.2065   16.532   6.7634   38.391   5.0036 -21.85919 8.413047 
1 1 1    6    5   30 o   20.594   5.4475   14.682   6.1595   26.507   8.9867 -11.82482 10.89494 
1 1 1    6    5   31 o   19.406   4.6211   16.731   6.4266   22.081   6.6420 -5.349958 9.242159 
1 1 1    6    5   32 o   61.321   3.2252   62.100   4.1760   60.541   4.9162 1.559380 6.450408 
1 1 1    6    5   33 o   15.200   4.4908   13.651   5.9678   16.750   6.7123 -3.098638 8.981572 
1 1 1    6    5   34 o   14.903   4.7879   17.057   7.7486   12.748   5.6261 4.308860 9.575705 
1 1 1    6    6    0 o  215.737   7.5440  215.737   7.5440  ?   ?       ?      ? 
1 1 1    6    6    1 o   66.416   2.0113   75.374   2.3664   57.458   3.2528 17.91648 4.022519 
1 1 1    6    6    2 o  263.710   8.7365  267.365   11.886  260.055   12.807 7.309631 17.47298 
1 1 1    6    6    3 o   70.760   2.8163   49.953   4.4522   91.566   3.4501 -41.61312 5.632513 
1 1 1    6    6    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6    5 o  134.093   5.6642  196.840   5.2201   71.347   10.054 125.4929 11.32836 
1 1 1    6    6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6    7 o   81.214   3.0789   98.280   4.2096   64.148   4.4942 34.13181 6.157771 
1 1 1    6    6    8 o   41.061   2.9425   13.275   5.0889   68.847   2.9557 -55.57170 5.884949 
1 1 1    6    6    9 o   73.398   5.6275   73.398   5.6275  ?   ?       ?      ? 
1 1 1    6    6   10 o  144.553   7.0296  ?   ?   144.553   7.0296      ?      ? 
1 1 1    6    6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6   12 o   57.887   3.0081  ?   ?    57.887   3.0081      ?      ? 
1 1 1    6    6   13 o   92.450   2.8238   83.853   4.3142  101.046   3.6445 -17.19234 5.647593 
1 1 1    6    6   14 o  133.604   8.0265   37.178   14.980  230.029   5.7697 -192.8510 16.05305 
1 1 1    6    6   15 o  238.480   6.7407  277.063   8.6744  199.898   10.320 77.16522 13.48147 
1 1 1    6    6   16 o  154.529   4.5604  140.038   6.5585  169.020   6.3384 -28.98175 9.120756 
1 1 1    6    6   17 o   55.486   4.0022   19.023   6.9585   91.948   3.9562 -72.92584 8.004490 
1 1 1    6    6   18 o   83.762   5.5755   25.840   9.8146  141.684   5.2933 -115.8444 11.15105 
1 1 1    6    6   19 o   30.216   2.3389   30.480   3.4203   29.952   3.1911 0.5280819 4.677704 
1 1 1    6    6   20 o   81.725   2.9534   97.351   3.8151   66.098   4.5095 31.25253 5.906806 
1 1 1    6    6   21 o  113.576   3.7530  117.604   5.0504  109.549   5.5529 8.055222 7.506068 
1 1 1    6    6   22 o  117.596   5.2067  117.596   5.2067  ?   ?       ?      ? 
1 1 1    6    6   23 o  106.966   5.0774  106.966   5.0774  ?   ?       ?      ? 
1 1 1    6    6   24 o  158.590   4.9619  150.128   8.1040  167.052   5.7276 -16.92424 9.923713 
1 1 1    6    6   25 o   73.560   4.3019   73.560   4.3019  ?   ?       ?      ? 
1 1 1    6    6   26 o   28.169   4.2321   24.443   5.9464   31.896   6.0236 -7.453136 8.464285 
1 1 1    6    6   27 o   19.797   4.5501   18.842   6.2511   20.752   6.6135 -1.910288 9.100207 
1 1 1    6    6   28 o   79.944   3.8726   81.947   4.6632   77.942   6.1840 4.005035 7.745156 
1 1 1    6    6   29 o   48.848   3.4342   50.272   4.2517   47.424   5.3942 2.847286 6.868351 
1 1 1    6    6   30 o   26.981   5.6498   25.784   9.3121   28.179   6.4004 -2.394905 11.29962 
1 1 1    6    6   31 f   24.368   3.7618   12.120   5.5982   36.615   5.0265 -24.49496 7.523679 
1 1 1    6    6   32 o   19.831   4.5585   14.377   6.2061   25.284   6.6785 -10.90705 9.116902 
1 1 1    6    6   33 o   16.120   4.4908   12.201   5.6076   20.039   7.0161 -7.837574 8.981692 
1 1 1    6    6   34 o   18.173   4.8492   15.455   6.5083   20.891   7.1902 -5.436451 9.698315 
1 1 1    6    7    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7    1 o   77.640   2.3126   78.309   3.2258   76.971   3.3147 1.337837 4.625253 
1 1 1    6    7    2 o  121.657   5.0172   71.718   8.6359  171.596   5.1099 -99.87891 10.03445 
1 1 1    6    7    3 o  319.336   10.444  318.563   14.646  320.110   14.892 -1.546692 20.88785 
1 1 1    6    7    4 o  158.928   6.0843  158.928   6.0843  ?   ?       ?      ? 
1 1 1    6    7    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7    6 o   20.974   1.7721   16.861   2.6874   25.087   2.3106 -8.226444 3.544113 
1 1 1    6    7    7 o  138.881   6.0696   78.110   10.532  199.651   6.0366 -121.5409 12.13916 
1 1 1    6    7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   10 o  122.931   4.1574  127.606   5.1808  118.255   6.5035 9.351227 8.314829 
1 1 1    6    7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7   13 o  144.192   7.4770   66.466   13.921  221.917   5.4610 -155.4503 14.95405 
1 1 1    6    7   14 o  176.707   6.1615  235.236   6.9986  118.178   10.143 117.0575 12.32293 
1 1 1    6    7   15 o   19.724   3.0540   15.068   4.9528   24.380   3.5746 -9.311771 6.108032 
1 1 1    6    7   16 o   25.721   2.4801   27.152   3.3299   24.290   3.6764 2.861706 4.960242 
1 1 1    6    7   17 o   66.282   4.3590   19.656   7.7748  112.908   3.9440 -93.25194 8.717951 
1 1 1    6    7   18 o  226.582   6.3437  227.979   8.6358  225.185   9.2948 2.793732 12.68739 
1 1 1    6    7   19 o  140.212   4.2688  139.824   5.5641  140.601   6.4754 -0.7774353 8.537535 
1 1 1    6    7   20 o   77.313   3.5672   53.345   5.6045  101.281   4.4147 -47.93600 7.134395 
1 1 1    6    7   21 f   34.708   3.0956   10.982   5.0617   58.434   3.5649 -47.45176 6.191117 
1 1 1    6    7   22 o   71.103   5.5429   21.251   8.5235  120.956   7.0883 -99.70484 11.08580 
1 1 1    6    7   23 o   95.209   3.7888   94.515   4.8444   95.903   5.8267 -1.388084 7.577528 
1 1 1    6    7   24 o   97.758   5.2227   97.758   5.2227  ?   ?       ?      ? 
1 1 1    6    7   25 o   49.720   3.1482   52.251   3.9334   47.189   4.9167 5.061882 6.296453 
1 1 1    6    7   26 o   53.275   3.0886   50.684   3.9969   55.865   4.7099 -5.180893 6.177239 
1 1 1    6    7   27 o   28.253   4.3512   28.944   5.7040   27.561   6.5725 1.383266 8.702440 
1 1 1    6    7   28 o   14.936   4.3801   14.018   5.9746   15.855   6.4067 -1.836160 8.760273 
1 1 1    6    7   29 o   25.104   4.7106   26.579   5.7475   23.629   7.4650 2.949793 9.421221 
1 1 1    6    7   30 o   24.209   4.6169   21.370   6.6927   27.048   6.3617 -5.678059 9.233793 
1 1 1    6    7   31 o   42.619   3.9013   39.703   5.0757   45.536   5.9260 -5.833527 7.802602 
1 1 1    6    7   32 o   15.779   4.5370   15.651   6.4930   15.908   6.3387 -0.2571173 9.074017 
1 1 1    6    7   33 o   27.108   4.4659   26.070   6.7868   28.147   5.8068 -2.076668 8.931898 
1 1 1    6    7   34 o   26.379   4.4566   32.126   5.3336   20.632   7.1412 11.49392 8.913126 
1 1 1    6    8    0 o  180.594   5.1804  180.594   5.1804  ?   ?       ?      ? 
1 1 1    6    8    1 o  144.683   4.1688  167.019   3.9418  122.347   7.3470 44.67185 8.337626 
1 1 1    6    8    2 o   81.532   2.5646   69.767   3.7813   93.297   3.4656 -23.53036 5.129153 
1 1 1    6    8    3 o   13.407   1.7795   9.3021   2.9506   17.512   1.9899 -8.210117 3.558900 
1 1 1    6    8    4 o  202.907   7.6998  202.907   7.6998  ?   ?       ?      ? 
1 1 1    6    8    5 o  122.212   3.5043  112.904   5.0872  131.520   4.8210 -18.61609 7.008682 
1 1 1    6    8    6 o  384.185   19.208  384.185   19.208  ?   ?       ?      ? 
1 1 1    6    8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8    9 o  139.799   4.5897  155.495   5.2988  124.102   7.4955 31.39257 9.179300 
1 1 1    6    8   10 o   9.6440   2.7960   9.3265   3.8915   9.9616   4.0158 -0.6351643 5.591971 
1 1 1    6    8   11 o   9.4976   4.1275   9.4976   4.1275  ?   ?       ?      ? 
1 1 1    6    8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8   13 o  138.176   3.8897  133.406   5.7329  142.945   5.2587 -9.540009 7.779413 
1 1 1    6    8   14 o  120.300   7.5127   34.697   13.810  205.902   5.9191 -171.2052 15.02544 
1 1 1    6    8   15 o  137.313   5.2820   91.437   8.3829  183.190   6.4286 -91.75288 10.56407 
1 1 1    6    8   16 o  229.959   6.3445  235.923   8.3726  223.995   9.5346 11.92723 12.68892 
1 1 1    6    8   17 o   48.767   3.2846   14.218   5.8279   83.316   3.0317 -69.09739 6.569279 
1 1 1    6    8   18 o  237.580   7.0723  239.996   9.9441  235.165   10.059 4.831039 14.14463 
1 1 1    6    8   19 o   47.916   3.2205   12.651   5.6128   83.180   3.1596 -70.52979 6.440956 
1 1 1    6    8   20 o   76.432   3.7551   76.432   3.7551  ?   ?       ?      ? 
1 1 1    6    8   21 o   91.111   3.9093   91.111   3.9093  ?   ?       ?      ? 
1 1 1    6    8   22 o   72.644   5.3617   23.835   8.8595  121.453   6.0416 -97.61790 10.72336 
1 1 1    6    8   23 o   13.421   5.6347   13.421   5.6347  ?   ?       ?      ? 
1 1 1    6    8   24 o  104.819   4.4913  111.250   5.2276   98.388   7.3048 12.86160 8.982683 
1 1 1    6    8   25 o   52.895   3.1422   54.297   3.6644   51.494   5.1055 2.803154 6.284415 
1 1 1    6    8   26 o   61.784   3.2325   64.072   4.2179   59.496   4.8996 4.576401 6.465062 
1 1 1    6    8   27 o   44.539   3.9820   26.933   6.6659   62.145   4.3578 -35.21186 7.963937 
1 1 1    6    8   28 o   30.840   3.8435   15.035   6.1733   46.646   4.5805 -31.61122 7.687016 
1 1 1    6    8   29 f   47.201   4.1194   17.746   7.0630   76.655   4.2417 -58.90859 8.238767 
1 1 1    6    8   30 o   12.886   5.7662   12.886   5.7662  ?   ?       ?      ? 
1 1 1    6    8   31 o   14.946   4.3631   12.406   5.6508   17.487   6.6494 -5.081220 8.726163 
1 1 1    6    8   32 o   31.727   3.8521   14.905   6.3390   48.550   4.3786 -33.64503 7.704216 
1 1 1    6    8   33 o   15.363   4.8828   14.846   6.2666   15.880   7.4897 -1.033809 9.765581 
1 1 1    6    8   34 o   12.587   4.0726   10.472   5.0077   14.701   6.4240 -4.228657 8.145256 
1 1 1    6    9    0 o   44.037   0.9734   43.171   1.3981   44.904   1.3547 -1.733315 1.946780 
1 1 1    6    9    1 o  133.662   3.6825  133.662   3.6825  ?   ?       ?      ? 
1 1 1    6    9    2 o  229.395   5.6374  232.784   7.3637  226.007   8.5381 6.776993 11.27486 
1 1 1    6    9    3 o  137.374   3.6985  151.114   4.6816  123.635   5.7271 27.47842 7.397097 
1 1 1    6    9    4 f   95.005   2.9935   85.290   4.2373  104.719   4.2297 -19.42902 5.987072 
1 1 1    6    9    5 o  187.997   7.1625  187.997   7.1625  ?   ?       ?      ? 
1 1 1    6    9    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9    8 o  276.128   13.178  276.128   13.178  ?   ?       ?      ? 
1 1 1    6    9    9 o  380.898   17.510  380.898   17.510  ?   ?       ?      ? 
1 1 1    6    9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9   11 o  114.301   3.5313  125.173   4.2379  103.430   5.6499 21.74270 7.062644 
1 1 1    6    9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9   13 o  319.671   14.578  ?   ?   319.671   14.578      ?      ? 
1 1 1    6    9   14 o   58.709   2.5259   38.881   4.3463   78.536   2.5751 -39.65516 5.051891 
1 1 1    6    9   15 o   85.003   2.8006   71.405   4.3851   98.602   3.4848 -27.19681 5.601113 
1 1 1    6    9   16 o  160.021   4.4024  164.408   5.9099  155.635   6.5266 8.773209 8.804749 
1 1 1    6    9   17 o  177.229   7.5906  ?   ?   177.229   7.5906      ?      ? 
1 1 1    6    9   18 o  111.336   6.3547   51.792   11.196  170.881   6.0158 -119.0889 12.70946 
1 1 1    6    9   19 o   96.495   3.1163   96.513   4.1623   96.477   4.6390 0.3551483E-01 6.232575 
1 1 1    6    9   20 o   57.366   4.1047   19.738   7.2464   94.994   3.8581 -75.25582 8.209496 
1 1 1    6    9   21 o  112.088   3.7504  116.114   4.8778  108.061   5.6982 8.052650 7.500784 
1 1 1    6    9   22 o   51.671   3.3624   38.512   4.8230   64.831   4.6863 -26.31906 6.724784 
1 1 1    6    9   23 o   13.747   4.0912   12.134   5.3183   15.360   6.2182 -3.226086 8.182325 
1 1 1    6    9   24 o  108.736   4.6542  112.243   5.3006  105.228   7.6517 7.014679 9.308327 
1 1 1    6    9   25 o   70.031   4.1189   70.031   4.1189  ?   ?       ?      ? 
1 1 1    6    9   26 o   25.735   4.0953   15.640   6.0437   35.830   5.5281 -20.19079 8.190655 
1 1 1    6    9   27 o   34.985   3.8625   13.307   5.8830   56.662   5.0066 -43.35458 7.725029 
1 1 1    6    9   28 o   78.291   2.7689   78.759   4.2626   77.823   3.5353 0.9367828 5.537888 
1 1 1    6    9   29 o   28.712   4.6172   31.048   5.6376   26.377   7.3138 4.671106 9.234380 
1 1 1    6    9   30 o   20.815   4.8471   23.706   6.6563   17.924   7.0479 5.782272 9.694255 
1 1 1    6    9   31 o   45.960   3.3610   44.035   4.6912   47.885   4.8143 -3.849602 6.721980 
1 1 1    6    9   32 o   27.068   4.1132   16.802   6.5508   37.334   4.9762 -20.53114 8.226474 
1 1 1    6    9   33 o   12.675   4.0733   12.976   5.8451   12.373   5.6746 0.6030064 8.146555 
1 1 1    6    9   34 o   15.703   4.5721   11.218   5.2677   20.188   7.4745 -8.969826 9.144236 
1 1 1    6   10    0 o  178.363   4.3719  178.837   4.7749  177.889   7.3248 0.9481049 8.743741 
1 1 1    6   10    1 o  341.049   11.846  363.059   17.983  319.040   15.424 44.01865 23.69121 
1 1 1    6   10    2 o  164.159   3.7732  165.108   4.6763  163.210   5.9229 1.898376 7.546389 
1 1 1    6   10    3 o  313.126   13.081  313.126   13.081  ?   ?       ?      ? 
1 1 1    6   10    4 o  432.657   21.863  432.657   21.863  ?   ?       ?      ? 
1 1 1    6   10    5 o   95.471   2.7122   94.618   3.8888   96.325   3.7818 -1.707054 5.424407 
1 1 1    6   10    6 o   98.820   4.1915   98.820   4.1915  ?   ?       ?      ? 
1 1 1    6   10    7 o  173.138   5.1991  214.592   6.2816  131.685   8.2864 82.90746 10.39824 
1 1 1    6   10    8 o  119.770   4.1444  156.381   4.6827   83.158   6.8393 73.22250 8.288787 
1 1 1    6   10    9 o  269.026   9.7536  269.026   9.7536  ?   ?       ?      ? 
1 1 1    6   10   10 o  129.321   3.8640  150.727   4.6610  107.915   6.1642 42.81174 7.727997 
1 1 1    6   10   11 o   22.667   2.8422   13.911   4.8269   31.423   3.0022 -17.51196 5.684376 
1 1 1    6   10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   10   14 o  133.980   5.4751   82.353   9.1893  185.606   5.9551 -103.2533 10.95014 
1 1 1    6   10   15 o   48.514   3.0723   27.535   5.2706   69.493   3.1588 -41.95835 6.144687 
1 1 1    6   10   16 o   83.190   3.3496   57.471   5.2948  108.909   4.1042 -51.43816 6.699211 
1 1 1    6   10   17 o   63.652   2.2881   62.367   3.3246   64.938   3.1446 -2.570953 4.576170 
1 1 1    6   10   18 o   70.537   2.3711   68.658   3.1859   72.415   3.5126 -3.756210 4.742197 
1 1 1    6   10   19 o   41.228   3.1793   13.305   5.5631   69.151   3.0796 -55.84562 6.358646 
1 1 1    6   10   20 o  139.461   4.9363  135.957   6.1499  142.965   7.7231 -7.008591 9.872553 
1 1 1    6   10   21 o   59.874   4.4928   22.916   7.8000   96.833   4.4611 -73.91666 8.985632 
1 1 1    6   10   22 o   82.387   3.0997   82.776   3.8417   81.998   4.8656 0.7779846 6.199420 
1 1 1    6   10   23 o   44.393   3.7417   13.112   5.9047   75.674   4.5973 -62.56172 7.483351 
1 1 1    6   10   24 o   90.929   3.7417   90.359   4.5256   91.500   5.9600 -1.141899 7.483439 
1 1 1    6   10   25 o   66.349   4.5599   37.919   6.9724   94.779   5.8786 -56.85960 9.119871 
1 1 1    6   10   26 f   30.032   3.8513   15.887   6.1438   44.178   4.6459 -28.29175 7.702686 
1 1 1    6   10   27 o   81.269   3.6772   81.561   4.5317   80.977   5.7924 0.5843964 7.354495 
1 1 1    6   10   28 o   16.472   4.5032   13.194   5.6552   19.750   7.0094 -6.555975 9.006308 
1 1 1    6   10   29 o   46.154   4.1076   15.971   6.7967   76.338   4.6147 -60.36671 8.215237 
1 1 1    6   10   30 o   37.341   3.7738   14.727   6.1831   59.954   4.3284 -45.22723 7.547618 
1 1 1    6   10   31 o   16.843   4.7373   18.585   6.9131   15.101   6.4790 3.483127 9.474557 
1 1 1    6   10   32 o   19.007   4.8548   15.809   6.5334   22.206   7.1825 -6.396718 9.709504 
1 1 1    6   10   33 o   23.668   5.1125   22.817   6.9225   24.519   7.5252 -1.701614 10.22499 
1 1 1    6   10   34 o   15.893   4.7395   16.330   6.6864   15.457   6.7188 0.8730087 9.478956 
1 1 1    6   10   35 o   21.036   5.0238   17.062   6.6108   25.010   7.5665 -7.948214 10.04756 
1 1 1    6   11    0 f  218.017   5.2439  220.318   5.6410  215.716   8.8415 4.601547 10.48776 
1 1 1    6   11    1 o  301.632   6.2271  302.051   8.4922  301.213   9.1099 0.8374023 12.45422 
1 1 1    6   11    2 o  194.333   5.1000  188.154   5.3135  200.513   8.7068 -12.35881 10.20010 
1 1 1    6   11    3 o  284.839   8.6151  284.839   8.6151  ?   ?       ?      ? 
1 1 1    6   11    4 o  136.731   3.3769  138.912   3.8383  134.551   5.5570 4.360321 6.753702 
1 1 1    6   11    5 o  216.817   7.8447  216.817   7.8447  ?   ?       ?      ? 
1 1 1    6   11    6 o   74.951   3.1666   74.951   3.1666  ?   ?       ?      ? 
1 1 1    6   11    7 o  397.448   16.836  465.776   25.918  329.120   21.494 136.6558 33.67157 
1 1 1    6   11    8 o  175.856   5.5495  220.826   6.9865  130.885   8.6242 89.94144 11.09902 
1 1 1    6   11    9 o  144.296   4.6190  149.856   5.7267  138.736   7.2490 11.11945 9.238098 
1 1 1    6   11   10 o  148.069   4.6796  159.805   5.7636  136.334   7.3740 23.47083 9.359282 
1 1 1    6   11   11 o   80.112   4.3516   80.112   4.3516  ?   ?       ?      ? 
1 1 1    6   11   12 o  238.987   9.4655  238.987   9.4655  ?   ?       ?      ? 
1 1 1    6   11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11   14 o   85.788   5.7539   25.310   10.132  146.266   5.4573 -120.9558 11.50787 
1 1 1    6   11   15 o   38.861   2.0653   39.613   2.8767   38.109   2.9641 1.503937 4.130548 
1 1 1    6   11   16 o   85.707   2.5550   84.775   3.6405   86.640   3.5860 -1.865547 5.110020 
1 1 1    6   11   17 o   74.683   4.7750   20.466   8.4015  128.899   4.5408 -108.4327 9.550094 
1 1 1    6   11   18 o   69.380   4.5114   20.389   8.3256  118.372   3.4781 -97.98273 9.022864 
1 1 1    6   11   19 o   45.732   2.7154   32.250   4.2977   59.214   3.3202 -26.96429 5.430833 
1 1 1    6   11   20 o   86.391   3.1011   86.609   4.0898   86.174   4.6628 0.4348450 6.202276 
1 1 1    6   11   21 o   48.383   3.6336   12.948   5.8879   83.818   4.2596 -70.87057 7.267141 
1 1 1    6   11   22 o  126.211   5.0336  126.218   5.7769  126.204   8.2449 0.1389313E-01 10.06727 
1 1 1    6   11   23 o   66.719   5.6597   19.636   8.1368  113.802   7.8689 -94.16537 11.31935 
1 1 1    6   11   24 o  117.182   5.3234  119.795   5.5830  114.568   9.0655 5.227013 10.64680 
1 1 1    6   11   25 o   64.768   5.5225   19.610   8.2071  109.925   7.3917 -90.31548 11.04508 
1 1 1    6   11   26 o   40.142   3.2295   37.487   4.2992   42.796   4.8204 -5.309204 6.459012 
1 1 1    6   11   27 o   19.137   4.6585   14.458   5.9457   23.817   7.1731 -9.359004 9.316925 
1 1 1    6   11   28 o   17.669   4.6314   15.644   6.1788   19.695   6.9008 -4.050492 9.262703 
1 1 1    6   11   29 o   55.347   3.6075   55.963   4.2794   54.731   5.8088 1.232090 7.214956 
1 1 1    6   11   30 o   67.814   3.4596   66.237   4.5807   69.391   5.1859 -3.154068 6.919286 
1 1 1    6   11   31 o   23.296   3.8875   11.610   5.3484   34.981   5.6433 -23.37155 7.775071 
1 1 1    6   11   32 o   28.181   3.6731   12.651   5.6209   43.711   4.7299 -31.06032 7.346163 
1 1 1    6   11   33 o   16.841   4.7798   18.086   6.9539   15.596   6.5597 2.489660 9.559606 
1 1 1    6   11   34 f   22.888   5.1756   21.914   7.1594   23.863   7.4760 -1.948860 10.35122 
1 1 1    6   11   35 o   17.245   4.9142   17.454   6.8634   17.035   7.0349 0.4194946 9.828393 
1 1 1    6   12    0 o  301.567   7.2261  298.467   8.1507  304.667   11.934 -6.199829 14.45223 
1 1 1    6   12    1 o   33.927   1.4337   31.703   1.7298   36.151   2.2870 -4.447802 2.867477 
1 1 1    6   12    2 o  272.573   5.5514  272.153   8.2325  272.993   7.4499 -0.8394470 11.10287 
1 1 1    6   12    3 o  156.094   3.7250  156.469   4.1878  155.718   6.1615 0.7512817 7.449926 
1 1 1    6   12    4 o  173.975   4.2652  175.078   4.5239  172.872   7.2319 2.205566 8.530353 
1 1 1    6   12    5 o  209.358   6.9247  175.050   9.6285  243.667   9.9548 -68.61743 13.84940 
1 1 1    6   12    6 f  226.428   6.1984  226.428   6.1984  ?   ?       ?      ? 
1 1 1    6   12    7 o  377.676   11.945  369.443   14.407  385.909   19.058 -16.46634 23.89074 
1 1 1    6   12    8 o   55.155   2.2910   45.792   3.2978   64.518   3.1809 -18.72568 4.581913 
1 1 1    6   12    9 o   36.689   2.2609   32.055   3.0162   41.323   3.3688 -9.267643 4.521729 
1 1 1    6   12   10 o  220.017   8.3644  220.017   8.3644  ?   ?       ?      ? 
1 1 1    6   12   11 o  180.800   5.3502  203.846   6.3386  157.754   8.6210 46.09193 10.70045 
1 1 1    6   12   12 o   66.787   3.2799   39.096   5.3588   94.477   3.7833 -55.38094 6.559709 
1 1 1    6   12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12   14 o  150.897   5.3461  ?   ?   150.897   5.3461      ?      ? 
1 1 1    6   12   15 o  103.039   4.0850   66.358   7.1059  139.721   4.0318 -73.36372 8.169996 
1 1 1    6   12   16 f   98.238   6.2792   38.803   11.528  157.673   4.9821 -118.8697 12.55844 
1 1 1    6   12   17 o   27.675   2.7821   10.998   4.7542   44.352   2.8912 -33.35319 5.564297 
1 1 1    6   12   18 o   52.912   2.9213   33.506   4.9870   72.317   3.0441 -38.81112 5.842683 
1 1 1    6   12   19 o   84.438   3.2339   81.227   4.8574   87.648   4.2705 -6.420937 6.467732 
1 1 1    6   12   20 o   57.127   2.6706   54.228   3.6715   60.025   3.8792 -5.796608 5.341187 
1 1 1    6   12   21 o   74.913   5.6692   21.936   9.0173  127.891   6.8738 -105.9550 11.33849 
1 1 1    6   12   22 o  117.487   5.4125   84.428   8.0422  150.545   7.2461 -66.11771 10.82509 
1 1 1    6   12   23 o   73.753   3.1227   77.801   3.7176   69.706   5.0184 8.094505 6.245391 
1 1 1    6   12   24 o   85.320   6.5462   33.493   10.509  137.147   7.8079 -103.6533 13.09237 
1 1 1    6   12   25 o  130.129   5.4531  138.744   6.3336  121.514   8.8786 17.23005 10.90614 
1 1 1    6   12   26 o   74.049   4.4242   40.794   8.0494  107.304   3.6745 -66.51013 8.848448 
1 1 1    6   12   27 o   29.784   3.7761   13.907   6.0255   45.662   4.5529 -31.75488 7.552182 
1 1 1    6   12   28 o   15.059   4.4192   16.104   6.3158   14.013   6.1830 2.090223 8.838460 
1 1 1    6   12   29 f   14.331   4.1269   11.368   5.2333   17.294   6.3827 -5.925426 8.253824 
1 1 1    6   12   30 o   25.149   3.7936   14.066   5.8888   36.232   4.7840 -22.16545 7.587156 
1 1 1    6   12   31 o   19.031   4.6629   16.907   6.2867   21.154   6.8881 -4.247278 9.325718 
1 1 1    6   12   32 o   19.931   4.5803   15.686   6.2781   24.176   6.6710 -8.489712 9.160578 
1 1 1    6   12   33 o   14.607   4.2909   12.248   5.5484   16.966   6.5470 -4.718435 8.581859 
1 1 1    6   12   34 o   15.440   4.5603   15.177   6.3542   15.703   6.5429 -0.5255175 9.120605 
1 1 1    6   13    0 o  243.449   5.6936  244.571   7.1257  242.326   8.8821 2.244965 11.38721 
1 1 1    6   13    1 o   52.654   1.9581   49.485   3.1420   55.822   2.3375 -6.337234 3.916155 
1 1 1    6   13    2 f   93.217   2.4153   91.277   2.9632   95.156   3.8151 -3.879814 4.830686 
1 1 1    6   13    3 o   84.134   2.3839   93.514   2.2360   74.755   4.2109 18.75865 4.767772 
1 1 1    6   13    4 o  194.916   4.2873  190.113   5.0453  199.718   6.9332 -9.605103 8.574587 
1 1 1    6   13    5 o   38.391   1.6559   37.931   1.9252   38.851   2.6949 -0.9202805 3.311898 
1 1 1    6   13    6 o   97.158   2.5763   99.925   2.8782   94.391   4.2737 5.534340 5.152562 
1 1 1    6   13    7 o  238.540   7.5278  238.540   7.5278  ?   ?       ?      ? 
1 1 1    6   13    8 o  119.343   3.6414  120.765   4.7035  117.922   5.5603 2.843414 7.282845 
1 1 1    6   13    9 o  133.540   3.7968  140.864   5.0442  126.216   5.6761 14.64831 7.593583 
1 1 1    6   13   10 o  221.815   6.0141  221.081   7.9730  222.549   9.0061 -1.468307 12.02823 
1 1 1    6   13   11 o   38.318   2.3928   39.343   3.5303   37.293   3.2308 2.050339 4.785532 
1 1 1    6   13   12 o   81.835   2.7315   84.327   3.5714   79.343   4.1339 4.983803 5.462960 
1 1 1    6   13   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   13   15 o   93.024   2.5245   96.515   3.5433   89.532   3.5968 6.982826 5.048965 
1 1 1    6   13   16 o   99.682   4.3661   62.036   7.1652  137.328   4.9911 -75.29283 8.732185 
1 1 1    6   13   17 o  138.220   8.6303   56.869   15.844  219.571   6.8477 -162.7023 17.26063 
1 1 1    6   13   18 o   62.187   4.0920   30.132   7.3101   94.242   3.6797 -64.10993 8.183997 
1 1 1    6   13   19 o  110.783   4.3395   87.239   6.2370  134.327   6.0353 -47.08784 8.679050 
1 1 1    6   13   20 o  140.803   5.2684  140.219   6.3286  141.387   8.4244 -1.168671 10.53673 
1 1 1    6   13   21 o  100.490   3.8182  126.124   4.4958   74.856   6.1726 51.26875 7.636312 
1 1 1    6   13   22 o   90.144   6.4220   26.398   10.796  153.891   6.9588 -127.4928 12.84405 
1 1 1    6   13   23 o   73.361   3.2934   69.012   3.9898   77.711   5.2410 -8.698654 6.586869 
1 1 1    6   13   24 o  110.369   4.2499  111.385   5.1216  109.353   6.7835 2.031792 8.499838 
1 1 1    6   13   25 o   32.057   3.8419   21.410   6.8235   42.705   3.5330 -21.29508 7.683900 
1 1 1    6   13   26 o   76.431   3.2742   76.192   4.0049   76.670   5.1810 -0.4784393 6.548390 
1 1 1    6   13   27 o   54.387   3.5173   42.038   5.1756   66.737   4.7643 -24.69873 7.034574 
1 1 1    6   13   28 o   20.043   4.8657   16.905   6.7365   23.181   7.0228 -6.275351 9.731387 
1 1 1    6   13   29 o   14.625   4.4941   16.584   6.8848   12.665   5.7782 3.919275 8.988266 
1 1 1    6   13   30 o   18.105   4.6818   13.304   5.8721   22.906   7.2936 -9.601892 9.363674 
1 1 1    6   13   31 f   16.917   4.4781   11.911   5.4231   21.923   7.1277 -10.01173 8.956250 
1 1 1    6   13   32 o   20.520   4.6811   15.929   6.3559   25.112   6.8741 -9.182632 9.362226 
1 1 1    6   13   33 o   17.142   4.6850   14.935   6.2205   19.349   7.0073 -4.413920 9.369978 
1 1 1    6   13   34 o   21.810   5.3376   13.586   5.8104   30.033   8.9555 -16.44693 10.67527 
1 1 1    6   14    0 o   86.180   2.4063   84.925   2.5822   87.435   4.0612 -2.509758 4.812596 
1 1 1    6   14    1 o   85.698   2.2802   79.828   2.7796   91.568   3.6154 -11.74039 4.560428 
1 1 1    6   14    2 o   75.089   2.2819   72.787   2.7270   77.390   3.6596 -4.602417 4.563888 
1 1 1    6   14    3 f  169.072   3.4710  174.000   4.8397  164.144   4.9769 9.856476 6.942072 
1 1 1    6   14    4 o  120.846   3.2667  124.556   3.5527  117.136   5.4830 7.419823 6.533359 
1 1 1    6   14    5 o  271.591   6.9721  271.433   7.8413  271.749   11.531 -0.3160400 13.94416 
1 1 1    6   14    6 o   78.829   2.2249   75.564   2.3611   82.094   3.7717 -6.530342 4.449777 
1 1 1    6   14    7 o  173.745   4.4311  177.599   5.0911  169.891   7.2540 7.708099 8.862265 
1 1 1    6   14    8 o   42.414   1.7024   40.637   2.1069   44.190   2.6746 -3.552666 3.404806 
1 1 1    6   14    9 o   99.678   3.8176   75.399   5.3339  123.956   5.4630 -48.55683 7.635157 
1 1 1    6   14   10 o  101.959   2.8644  102.138   4.0109  101.780   4.0904 0.3579712 5.728746 
1 1 1    6   14   11 o   80.387   2.5965   85.473   3.2708   75.301   4.0336 10.17207 5.193055 
1 1 1    6   14   12 o  105.707   3.8330   88.514   5.2715  122.899   5.5660 -34.38488 7.666095 
1 1 1    6   14   13 o  178.542   6.7462  178.542   6.7462  ?   ?       ?      ? 
1 1 1    6   14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14   15 o   99.517   3.8151   69.237   6.3221  129.796   4.2723 -60.55841 7.630241 
1 1 1    6   14   16 o   72.988   4.8224   23.328   8.9337  122.649   3.6349 -99.32043 9.644811 
1 1 1    6   14   17 o  125.356   8.0574   36.267   14.780  214.444   6.4210 -178.1773 16.11478 
1 1 1    6   14   18 o   69.115   4.7737   19.741   8.2643  118.489   4.7805 -98.74775 9.547374 
1 1 1    6   14   19 o  136.032   9.1903   39.681   16.186  232.382   8.7093 -192.7013 18.38050 
1 1 1    6   14   20 o   57.987   4.2017   27.484   7.2207   88.490   4.2988 -61.00593 8.403456 
1 1 1    6   14   21 o   76.444   2.9621   84.841   3.7005   68.048   4.6262 16.79317 5.924137 
1 1 1    6   14   22 o  137.725   5.2385  136.852   6.4584  138.598   8.2496 -1.746155 10.47696 
1 1 1    6   14   23 o   52.719   4.3487   16.989   6.9729   88.449   5.1985 -71.46005 8.697426 
1 1 1    6   14   24 f   79.420   3.8650   65.027   5.1796   93.814   5.7379 -28.78661 7.729954 
1 1 1    6   14   25 o   44.191   3.2662   46.529   3.9024   41.853   5.2388 4.675766 6.532490 
1 1 1    6   14   26 o   28.135   4.2071   16.347   6.4606   39.922   5.3907 -23.57499 8.414195 
1 1 1    6   14   27 o   22.508   4.5843   25.092   6.8124   19.925   6.1364 5.166580 9.168690 
1 1 1    6   14   28 o   40.708   4.1697   21.543   7.2284   59.873   4.1590 -38.33035 8.339451 
1 1 1    6   14   29 o   18.905   5.1215   19.856   7.8133   17.953   6.6235 1.902866 10.24291 
1 1 1    6   14   30 o   22.797   5.0573   22.986   7.2841   22.607   7.0177 0.3785629 10.11462 
1 1 1    6   14   31 o   26.496   4.3474   14.815   6.5251   38.176   5.7466 -23.36069 8.694836 
1 1 1    6   14   32 o   15.901   4.3929   17.438   6.3580   14.365   6.0634 3.072696 8.785707 
1 1 1    6   14   33 o   14.458   4.3504   15.828   6.3849   13.089   5.9107 2.739261 8.700720 
1 1 1    6   14   34 o   15.486   4.0718   10.288   4.9062   20.683   6.4998 -10.39494 8.143616 
1 1 1    6   15    0 o   82.854   2.1528   78.577   2.5335   87.131   3.4814 -8.553673 4.305656 
1 1 1    6   15    1 o  128.033   3.3272  122.731   3.9503  133.335   5.3551 -10.60298 6.654443 
1 1 1    6   15    2 o  139.528   3.5855  136.549   3.9294  142.507   5.9985 -5.958176 7.170980 
1 1 1    6   15    3 o   77.242   2.2664   78.513   2.3923   75.971   3.8500 2.541641 4.532756 
1 1 1    6   15    4 o   84.233   2.3251   91.431   2.3226   77.034   4.0286 14.39728 4.650160 
1 1 1    6   15    5 o  161.591   3.9767  159.618   4.6684  163.565   6.4392 -3.947159 7.953451 
1 1 1    6   15    6 o   97.724   2.4480   93.996   2.9176  101.452   3.9318 -7.455711 4.896058 
1 1 1    6   15    7 o   59.580   2.0009   58.927   2.5685   60.233   3.0688 -1.306236 4.001795 
1 1 1    6   15    8 o  130.545   3.2586  128.571   4.0316  132.519   5.1205 -3.947937 6.517148 
1 1 1    6   15    9 o   64.797   1.9733   69.712   2.2528   59.881   3.2404 9.831619 3.946595 
1 1 1    6   15   10 o   71.627   1.9634   69.643   2.4489   73.612   3.0697 -3.968521 3.926822 
1 1 1    6   15   11 o   42.100   2.1319   41.230   3.0024   42.970   3.0275 -1.739998 4.263806 
1 1 1    6   15   12 o  111.204   3.4431  111.077   4.3684  111.330   5.3233 -0.2532272 6.886297 
1 1 1    6   15   13 o  117.801   3.7574  118.642   4.9601  116.960   5.6454 1.681511 7.514812 
1 1 1    6   15   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   15   15 o   50.164   2.2754   62.734   2.5706   37.593   3.7552 25.14033 4.550761 
1 1 1    6   15   16 o  104.588   3.2832  103.942   4.4639  105.233   4.8159 -1.290146 6.566479 
1 1 1    6   15   17 o   84.197   2.9489   84.451   3.9697   83.943   4.3619 0.5078735 5.897812 
1 1 1    6   15   18 o   35.364   2.6779   34.250   3.9440   36.478   3.6234 -2.227261 5.355773 
1 1 1    6   15   19 o   82.617   3.2486   86.324   4.0312   78.910   5.0954 7.413635 6.497205 
1 1 1    6   15   20 o  111.644   4.7740  125.545   4.7737   97.743   8.2690 27.80151 9.548064 
1 1 1    6   15   21 o   18.244   4.3915   18.027   5.9616   18.461   6.4497 -0.4341106 8.782925 
1 1 1    6   15   22 o   32.344   3.6956   15.134   6.1412   49.553   4.1128 -34.41908 7.391218 
1 1 1    6   15   23 o   61.678   3.2155   57.970   4.0352   65.387   5.0076 -7.416466 6.431078 
1 1 1    6   15   24 o   63.584   3.3873   64.785   4.0237   62.383   5.4501 2.401730 6.774519 
1 1 1    6   15   25 o   16.332   4.2596   11.283   5.1838   21.381   6.7607 -10.09762 8.519298 
1 1 1    6   15   26 o   71.647   4.0358   71.647   4.0358  ?   ?       ?      ? 
1 1 1    6   15   27 o   17.796   4.6179   14.201   6.0768   21.392   6.9550 -7.191263 9.235769 
1 1 1    6   15   28 o   57.103   3.1279   55.939   4.3805   58.267   4.4662 -2.327663 6.255900 
1 1 1    6   15   29 o   22.672   4.6680   15.330   6.5740   30.013   6.6290 -14.68213 9.336027 
1 1 1    6   15   30 o   51.646   3.3987   50.026   4.8870   53.267   4.7247 -3.241005 6.797496 
1 1 1    6   15   31 o   42.111   4.2444   18.209   7.3714   66.013   4.2096 -47.80440 8.488708 
1 1 1    6   15   32 o   20.242   4.8302   16.854   7.0028   23.630   6.6546 -6.776194 9.660377 
1 1 1    6   15   33 f   14.399   4.3606   12.768   5.5979   16.031   6.6875 -3.263530 8.721178 
1 1 1    6   15   34 o   16.556   4.5720   14.682   5.9766   18.430   6.9203 -3.747734 9.143928 
1 1 1    6   16    0 o   87.924   2.4741   89.041   2.5327   86.807   4.2509 2.234062 4.948257 
1 1 1    6   16    1 o   74.557   1.9049   75.346   2.3135   73.769   3.0270 1.576370 3.809841 
1 1 1    6   16    2 o   52.525   1.7925   53.378   1.8439   51.671   3.0745 1.707355 3.585022 
1 1 1    6   16    3 o  302.352   8.0158  291.560   9.0682  313.144   13.221 -21.58417 16.03169 
1 1 1    6   16    4 o  211.799   5.8040  211.799   5.8040  ?   ?       ?      ? 
1 1 1    6   16    5 o  252.697   5.7026  249.048   6.3829  256.346   9.4518 -7.297455 11.40516 
1 1 1    6   16    6 o  131.257   3.2791  130.076   3.5747  132.437   5.4985 -2.360504 6.558297 
1 1 1    6   16    7 o  158.306   3.6941  153.758   4.3245  162.854   5.9902 -9.095917 7.388143 
1 1 1    6   16    8 o   77.398   2.4093   73.481   2.6961   81.315   3.9938 -7.833595 4.818686 
1 1 1    6   16    9 o   97.866   2.5363   97.799   3.0258   97.933   4.0713 -0.1346054 5.072567 
1 1 1    6   16   10 o  207.564   5.8721  217.732   8.8474  197.396   7.7233 20.33646 11.74419 
1 1 1    6   16   11 o  141.810   3.8910  139.788   4.4586  143.833   6.3780 -4.045074 7.781942 
1 1 1    6   16   12 o   22.043   3.0258   13.959   4.9646   30.127   3.4604 -16.16817 6.051571 
1 1 1    6   16   13 o  111.421   3.2218  109.863   4.6847  112.980   4.4241 -3.117157 6.443562 
1 1 1    6   16   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   16 o   67.116   4.6931   21.596   8.4926  112.636   3.9968 -91.03974 9.386123 
1 1 1    6   16   17 o   93.269   6.6421   27.539   11.325  158.999   6.9435 -131.4600 13.28418 
1 1 1    6   16   18 o   63.584   4.4768   20.144   8.0486  107.025   3.9226 -86.88116 8.953576 
1 1 1    6   16   19 o   49.506   4.0269   20.254   7.1035   78.757   3.7953 -58.50247 8.053857 
1 1 1    6   16   20 o   71.001   6.3494   27.064   9.2826  114.939   8.6655 -87.87517 12.69874 
1 1 1    6   16   21 f   18.420   4.4256   19.584   6.1368   17.256   6.3784 2.328630 8.851199 
1 1 1    6   16   22 o   81.835   3.3083   88.110   4.0818   75.560   5.2075 12.55000 6.616576 
1 1 1    6   16   23 o   57.942   3.1932   59.689   3.8534   56.195   5.0928 3.493271 6.386348 
1 1 1    6   16   24 o   45.498   4.3943   21.635   7.2392   69.360   4.9834 -47.72550 8.788643 
1 1 1    6   16   25 o   59.494   3.3582   58.921   4.2473   60.067   5.2029 -1.146500 6.716362 
1 1 1    6   16   26 o   28.619   4.0982   19.176   6.4804   38.061   5.0184 -18.88450 8.196378 
1 1 1    6   16   27 o   24.742   3.9405   13.048   5.8564   36.436   5.2737 -23.38791 7.880952 
1 1 1    6   16   28 o   20.112   4.7728   19.959   6.8207   20.264   6.6781 -0.3054123 9.545561 
1 1 1    6   16   29 o   34.070   3.6733   12.382   5.8199   55.757   4.4836 -43.37514 7.346683 
1 1 1    6   16   30 f   35.367   5.5863   37.821   5.4813   32.913   9.7356 4.908310 11.17258 
1 1 1    6   16   31 o   20.078   4.9015   16.209   6.6515   23.947   7.2011 -7.738329 9.803002 
1 1 1    6   16   32 o   16.571   4.8425   15.120   6.5741   18.021   7.1120 -2.900959 9.684971 
1 1 1    6   16   33 o   15.293   4.5951   14.601   6.4733   15.986   6.5234 -1.385416 9.190142 
1 1 1    6   16   34 o   16.029   4.8599   16.615   7.1675   15.443   6.5651 1.171979 9.719767 
1 1 1    6   17    0 o   87.812   2.0481   87.664   2.4548   87.959   3.2790 -0.2947693 4.096103 
1 1 1    6   17    1 o   86.611   2.2919   83.242   2.8060   89.979   3.6245 -6.736397 4.583757 
1 1 1    6   17    2 o  144.767   3.3383  147.199   3.8827  142.335   5.4315 4.863693 6.676561 
1 1 1    6   17    3 o  188.442   5.1382  188.360   5.2572  188.523   8.8299 -0.1637421 10.27638 
1 1 1    6   17    4 o   79.024   2.3133   78.261   2.6143   79.786   3.8172 -1.525597 4.626596 
1 1 1    6   17    5 f   77.493   2.1750   77.130   2.3843   77.856   3.6384 -0.7258606 4.349995 
1 1 1    6   17    6 o  104.161   2.7576  110.801   2.9808   97.522   4.6402 13.27855 5.515160 
1 1 1    6   17    7 o   89.301   2.2292   87.860   2.8342   90.741   3.4417 -2.881233 4.458479 
1 1 1    6   17    8 o   43.076   1.5847   43.051   1.8448   43.101   2.5772 -0.5000687E-01 3.169440 
1 1 1    6   17    9 f   26.131   2.0891   24.588   2.7544   27.673   3.1418 -3.085211 4.178166 
1 1 1    6   17   10 o   54.731   1.8890   56.070   2.2177   53.392   3.0587 2.677929 3.778086 
1 1 1    6   17   11 o   54.726   2.0095   54.320   2.3539   55.132   3.2577 -0.8125496 4.019096 
1 1 1    6   17   12 o   51.572   2.0319   51.684   2.6628   51.459   3.0699 0.2254219 4.063790 
1 1 1    6   17   13 o   54.852   2.0859   54.495   2.2829   55.208   3.4917 -0.7128410 4.171748 
1 1 1    6   17   14 o  175.176   6.8983  175.176   6.8983  ?   ?       ?      ? 
1 1 1    6   17   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   17   16 o  148.914   5.6134  113.505   8.3641  184.323   7.4889 -70.81801 11.22683 
1 1 1    6   17   17 o   38.034   3.4839   18.299   6.1577   57.770   3.2608 -39.47095 6.967783 
1 1 1    6   17   18 o   90.648   4.6434   50.682   8.0754  130.615   4.5862 -79.93306 9.286827 
1 1 1    6   17   19 o  109.941   6.4764   67.547   8.3955  152.336   9.8635 -84.78851 12.95272 
1 1 1    6   17   20 o  118.135   4.8181   91.871   6.8903  144.399   6.7365 -52.52778 9.636172 
1 1 1    6   17   21 o   33.089   3.4174   34.142   4.6533   32.037   5.0060 2.104595 6.834734 
1 1 1    6   17   22 o   63.607   2.9424   62.708   3.7960   64.506   4.4969 -1.797852 5.884869 
1 1 1    6   17   23 o   20.673   3.2275   10.748   4.8445   30.598   4.2659 -19.85015 6.454988 
1 1 1    6   17   24 o   22.158   4.2239   14.743   6.0228   29.574   5.9236 -14.83107 8.447725 
1 1 1    6   17   25 o   47.603   3.1650   48.110   3.9409   47.096   4.9537 1.013817 6.330066 
1 1 1    6   17   26 o   43.339   5.5289   35.094   8.6901   51.585   6.8378 -16.49141 11.05776 
1 1 1    6   17   27 o   31.182   3.9840   15.989   6.5325   46.376   4.5624 -30.38623 7.967999 
1 1 1    6   17   28 f   14.106   4.3088   14.453   6.1182   13.758   6.0689 0.6952124 8.617591 
1 1 1    6   17   29 o   29.681   3.7828   13.463   5.9916   45.899   4.6194 -32.43651 7.565598 
1 1 1    6   17   30 o   25.468   5.2201   24.991   7.3503   25.946   7.4142 -0.9547043 10.44015 
1 1 1    6   17   31 o   31.455   4.9214   16.110   6.9058   46.799   7.0137 -30.68847 9.842866 
1 1 1    6   17   32 o   20.180   5.1280   19.596   7.5488   20.763   6.9427 -1.166162 10.25597 
1 1 1    6   17   33 o   14.988   4.5502   13.798   6.3450   16.177   6.5237 -2.378149 9.100398 
1 1 1    6   18    0 o   86.818   2.4622   87.293   2.5714   86.344   4.1996 0.9484711 4.924321 
1 1 1    6   18    1 o   53.450   1.7934   52.184   1.9285   54.716   3.0242 -2.531635 3.586771 
1 1 1    6   18    2 o  171.659   4.5208  168.756   5.1716  174.562   7.4165 -5.805695 9.041582 
1 1 1    6   18    3 o  187.126   4.4305  188.478   5.4845  185.774   6.9597 2.704071 8.860983 
1 1 1    6   18    4 o   87.520   2.3505   80.805   2.9249   94.235   3.6803 -13.43044 4.700995 
1 1 1    6   18    5 o  123.308   3.4258  123.308   3.4258  ?   ?       ?      ? 
1 1 1    6   18    6 o  179.544   5.2134  161.919   6.3193  197.170   8.2937 -35.25018 10.42684 
1 1 1    6   18    7 o   21.389   2.5008   18.736   3.7243   24.042   3.3385 -5.306429 5.001598 
1 1 1    6   18    8 o  144.009   3.5623  141.654   4.4787  146.364   5.5408 -4.710129 7.124542 
1 1 1    6   18    9 o  129.211   3.5392  133.500   3.8959  124.923   5.9097 8.577354 7.078353 
1 1 1    6   18   10 o   52.155   1.8055   50.539   2.1425   53.772   2.9066 -3.233105 3.610928 
1 1 1    6   18   11 o  126.979   3.8660  126.480   5.3320  127.479   5.5993 -0.9991913 7.731918 
1 1 1    6   18   12 o  152.032   4.2162  150.312   4.8762  153.753   6.8794 -3.440552 8.432306 
1 1 1    6   18   13 o  141.856   3.8746  139.007   4.4263  144.705   6.3606 -5.697998 7.749143 
1 1 1    6   18   14 o   80.041   2.6814   78.597   2.8850   81.485   4.5208 -2.887932 5.362874 
1 1 1    6   18   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   18   16 o   41.495   3.3190   24.966   5.6469   58.023   3.4893 -33.05729 6.638011 
1 1 1    6   18   17 o   40.147   3.5437   19.763   6.1284   60.531   3.5599 -40.76825 7.087386 
1 1 1    6   18   18 o   32.462   3.4317   14.144   5.9053   50.779   3.4975 -36.63567 6.863353 
1 1 1    6   18   19 o   25.382   3.6521   16.691   6.0020   34.073   4.1625 -17.38269 7.304151 
1 1 1    6   18   20 o   29.494   3.7079   20.195   6.3287   38.793   3.8654 -18.59811 7.415747 
1 1 1    6   18   21 o   38.203   3.0380   36.880   4.4397   39.526   4.1479 -2.646694 6.075899 
1 1 1    6   18   22 o   85.925   4.2640   85.925   4.2640  ?   ?       ?      ? 
1 1 1    6   18   23 o   20.768   4.1765   15.316   6.1496   26.220   5.6530 -10.90319 8.353030 
1 1 1    6   18   24 o   27.080   4.0863   18.126   6.5207   36.034   4.9265 -17.90787 8.172507 
1 1 1    6   18   25 o   35.332   3.4429   33.489   4.9639   37.174   4.7723 -3.685326 6.885825 
1 1 1    6   18   26 o   34.951   4.9974   33.100   8.7254   36.802   4.8746 -3.701973 9.994713 
1 1 1    6   18   27 o   47.691   4.6434   25.006   7.6208   70.376   5.3073 -45.37002 9.286805 
1 1 1    6   18   28 o   19.401   4.8643   20.729   7.1457   18.072   6.6019 2.656685 9.728602 
1 1 1    6   18   29 o   18.931   4.9557   17.166   6.8123   20.697   7.1993 -3.530912 9.911468 
1 1 1    6   18   30 o   55.460   3.3153   54.996   4.7818   55.924   4.5933 -0.9276123 6.630550 
1 1 1    6   18   31 o   14.805   4.4071   12.434   5.7355   17.177   6.6928 -4.742878 8.814175 
1 1 1    6   18   32 o   18.288   5.0610   18.264   7.6174   18.312   6.6656 -0.4835129E-01 10.12195 
1 1 1    6   18   33 o   25.271   4.9039   17.507   7.0058   33.034   6.8637 -15.52710 9.807794 
1 1 1    6   19    0 o   61.398   1.9476   61.767   2.0639   61.030   3.3034 0.7365570 3.895141 
1 1 1    6   19    1 o  109.748   2.6527  109.587   3.3082  109.910   4.1478 -0.3229141 5.305495 
1 1 1    6   19    2 o   40.278   1.8476   40.109   2.1755   40.447   2.9868 -0.3378296 3.695131 
1 1 1    6   19    3 o   71.945   2.0350   70.042   2.4442   73.849   3.2544 -3.807915 4.070074 
1 1 1    6   19    4 o   9.1325   2.7494   8.1918   3.6276   10.073   4.1325 -1.881355 5.498844 
1 1 1    6   19    5 o  124.532   3.5103  127.988   3.6005  121.075   6.0269 6.913734 7.020528 
1 1 1    6   19    6 o   68.665   2.3779   68.665   2.3779  ?   ?       ?      ? 
1 1 1    6   19    7 f   13.003   3.1920   12.396   4.2392   13.610   4.7732 -1.213951 6.383903 
1 1 1    6   19    8 o  106.554   2.8374  106.401   3.4536  106.708   4.5029 -0.3068924 5.674805 
1 1 1    6   19    9 o  187.294   5.7542  187.935   8.6181  186.652   7.6271 1.283218 11.50847 
1 1 1    6   19   10 o  217.548   5.9910  230.863   6.4671  204.233   10.087 26.62982 11.98201 
1 1 1    6   19   11 o   24.951   2.4489   23.636   3.2812   26.265   3.6361 -2.629419 4.897716 
1 1 1    6   19   12 o   15.958   3.4934   14.176   4.6912   17.740   5.1777 -3.564051 6.986818 
1 1 1    6   19   13 o  126.635   3.7248  122.059   4.2068  131.211   6.1482 -9.152596 7.449695 
1 1 1    6   19   14 o   51.462   2.4555   51.013   3.5941   51.911   3.3467 -0.8974724 4.910991 
1 1 1    6   19   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   19   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   19   17 f   48.177   4.1635   18.539   7.0202   77.815   4.4784 -59.27604 8.327021 
1 1 1    6   19   18 o   38.281   3.3345   13.175   5.7166   63.386   3.4344 -50.21070 6.668902 
1 1 1    6   19   19 o   28.751   3.5100   14.867   5.8808   42.636   3.8336 -27.76966 7.020002 
1 1 1    6   19   20 o   18.450   4.2083   14.618   5.9704   22.283   5.9325 -7.664655 8.416669 
1 1 1    6   19   21 o   40.134   3.3615   43.463   4.1313   36.805   5.3039 6.658600 6.723021 
1 1 1    6   19   22 o   16.213   4.1168   14.280   5.9797   18.147   5.6599 -3.867211 8.233557 
1 1 1    6   19   23 o   23.578   4.3292   25.806   6.1789   21.349   6.0656 4.457361 8.658499 
1 1 1    6   19   24 o   30.944   3.4768   13.546   5.9577   48.342   3.5858 -34.79644 6.953612 
1 1 1    6   19   25 o   43.240   3.3036   39.605   4.8165   46.874   4.5227 -7.269402 6.607101 
1 1 1    6   19   26 o   16.894   4.5442   18.831   6.7666   14.957   6.0674 3.873205 9.088432 
1 1 1    6   19   27 o   26.947   4.3124   20.221   7.1767   33.672   4.7837 -13.45089 8.624870 
1 1 1    6   19   28 o   16.803   4.6544   16.720   6.6940   16.886   6.4688 -0.1669006 9.308858 
1 1 1    6   19   29 o   13.291   4.1601   13.957   6.1280   12.626   5.6277 1.330225 8.320110 
1 1 1    6   19   30 o   15.352   4.4891   15.213   6.3978   15.491   6.2990 -0.2780991 8.978209 
1 1 1    6   19   31 f   22.975   4.3289   14.595   6.3287   31.355   5.9080 -16.76039 8.657722 
1 1 1    6   19   32 o   18.495   4.8520   21.179   7.1447   15.812   6.5666 5.367140 9.703966 
1 1 1    6   19   33 o   18.942   4.6208   13.915   6.3695   23.968   6.6960 -10.05273 9.241625 
1 1 1    6   20    0 o   80.568   2.0769   79.339   2.5678   81.797   3.2650 -2.457664 4.153710 
1 1 1    6   20    1 o  134.269   3.2421  134.930   3.9136  133.609   5.1699 1.320190 6.484138 
1 1 1    6   20    2 o   33.708   1.8940   32.970   2.3565   34.447   2.9659 -1.477024 3.788054 
1 1 1    6   20    3 o   66.002   2.0865   66.706   2.2930   65.297   3.4867 1.409363 4.173088 
1 1 1    6   20    4 o   72.054   2.0544   69.584   2.2190   74.523   3.4580 -4.939514 4.108766 
1 1 1    6   20    5 o  141.027   3.5909  136.085   4.1495  145.969   5.8617 -9.884186 7.181726 
1 1 1    6   20    6 o  204.902   5.7625  204.902   5.7625  ?   ?       ?      ? 
1 1 1    6   20    7 o  104.880   3.1475  104.880   3.1475  ?   ?       ?      ? 
1 1 1    6   20    8 o   37.195   2.1442   39.738   2.3275   34.652   3.6018 5.085384 4.288372 
1 1 1    6   20    9 o   49.124   1.9082   49.139   2.2379   49.109   3.0914 0.3002930E-01 3.816439 
1 1 1    6   20   10 o   30.804   2.2816   23.888   3.4472   37.721   2.9899 -13.83243 4.563177 
1 1 1    6   20   11 o   85.098   2.5239   84.187   2.8315   86.009   4.1789 -1.821953 5.047845 
1 1 1    6   20   12 o   51.031   2.3492   51.673   2.4304   50.389   4.0210 1.283829 4.698402 
1 1 1    6   20   13 o  106.055   3.2890  104.093   3.4800  108.018   5.5820 -3.925339 6.577909 
1 1 1    6   20   14 o   67.012   2.4293   73.792   2.4224   60.232   4.2116 13.55952 4.858575 
1 1 1    6   20   15 o   89.031   2.9516   89.031   2.9516  ?   ?       ?      ? 
1 1 1    6   20   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   20   17 o  122.552   3.5829  120.959   4.0642  124.144   5.9019 -3.184860 7.165876 
1 1 1    6   20   18 o   38.966   2.7829   46.665   2.3545   31.267   5.0432 15.39827 5.565740 
1 1 1    6   20   19 o   52.914   2.8270   54.579   3.8308   51.249   4.1586 3.330029 5.654090 
1 1 1    6   20   20 o   52.224   2.6987   51.613   3.6132   52.834   4.0095 -1.221050 5.397341 
1 1 1    6   20   21 o   72.815   5.3824   24.517   9.6450  121.113   4.7805 -96.59660 10.76471 
1 1 1    6   20   22 o   65.029   3.2501   50.766   4.9828   79.293   4.1743 -28.52633 6.500220 
1 1 1    6   20   23 o   15.237   4.3112   14.337   5.9274   16.137   6.2619 -1.800206 8.622375 
1 1 1    6   20   24 o   32.229   3.5230   32.649   5.0689   31.809   4.8940 0.8400898 7.045927 
1 1 1    6   20   25 o   22.635   4.2264   16.482   6.4101   28.787   5.5099 -12.30519 8.452716 
1 1 1    6   20   26 f   66.285   2.8299   66.016   4.3176   66.554   3.6596 -0.5376740 5.659876 
1 1 1    6   20   27 f   40.611   3.6601   14.827   6.5507   66.396   3.2669 -51.56929 7.320173 
1 1 1    6   20   28 o   14.757   4.4144   15.114   6.4781   14.400   5.9984 0.7134609 8.828723 
1 1 1    6   20   29 o   51.163   3.4396   47.891   5.3052   54.436   4.3794 -6.544392 6.879229 
1 1 1    6   20   30 o   14.635   4.1276   10.240   5.0438   19.031   6.5352 -8.791208 8.255280 
1 1 1    6   20   31 o   15.269   4.5679   18.622   7.2849   11.917   5.5129 6.704719 9.135719 
1 1 1    6   20   32 o   24.628   4.8380   15.222   6.6611   34.034   7.0182 -18.81227 9.675982 
1 1 1    6   21    0 o   24.780   2.3622   24.216   2.8937   25.345   3.7345 -1.128946 4.724435 
1 1 1    6   21    1 o   52.745   1.7539   55.087   2.0966   50.402   2.8122 4.684311 3.507719 
1 1 1    6   21    2 o   95.206   2.4574   96.931   3.0806   93.481   3.8296 3.449722 4.914850 
1 1 1    6   21    3 o   95.486   2.4411   96.317   3.1135   94.655   3.7606 1.662956 4.882244 
1 1 1    6   21    4 o   94.089   2.5091   93.738   3.1344   94.439   3.9190 -0.7016220 5.018269 
1 1 1    6   21    5 o   21.547   3.0565   23.824   3.2984   19.270   5.1468 4.554178 6.113027 
1 1 1    6   21    6 o   66.229   2.2606   66.229   2.2606  ?   ?       ?      ? 
1 1 1    6   21    7 o   94.302   2.9508   94.302   2.9508  ?   ?       ?      ? 
1 1 1    6   21    8 o   98.017   2.9674   98.017   2.9674  ?   ?       ?      ? 
1 1 1    6   21    9 o   35.236   2.2030   31.355   2.8796   39.117   3.3349 -7.762506 4.406089 
1 1 1    6   21   10 o   63.444   2.2287   62.701   3.1094   64.187   3.1937 -1.486752 4.457307 
1 1 1    6   21   11 o  100.375   2.7088  100.464   3.0656  100.286   4.4668 0.1781006 5.417552 
1 1 1    6   21   12 o   68.467   2.3837   71.340   2.3821   65.594   4.1297 5.745819 4.767481 
1 1 1    6   21   13 o   84.130   2.1961   82.493   2.8717   85.768   3.3232 -3.275307 4.392116 
1 1 1    6   21   14 o   56.022   2.1231   58.313   2.4192   53.730   3.4897 4.583874 4.246258 
1 1 1    6   21   15 o   87.998   2.7554   87.614   2.8850   88.381   4.6953 -0.7671661 5.510831 
1 1 1    6   21   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   21   17 o   16.426   3.8844   11.357   5.1708   21.495   5.7980 -10.13715 7.768720 
1 1 1    6   21   18 o   59.388   2.4631   59.520   3.6623   59.256   3.2948 0.2638588 4.926237 
1 1 1    6   21   19 o   63.014   2.2912   61.536   2.4837   64.493   3.8509 -2.956612 4.582402 
1 1 1    6   21   20 o   15.532   3.9131   14.377   5.0093   16.686   6.0130 -2.309216 7.826250 
1 1 1    6   21   21 o   53.251   2.9040   58.446   3.7362   48.056   4.4467 10.39012 5.808007 
1 1 1    6   21   22 o   21.159   5.4954   27.234   9.1783   15.084   6.0462 12.14952 10.99081 
1 1 1    6   21   23 f   13.715   4.0575   14.560   5.9033   12.870   5.5681 1.690260 8.114996 
1 1 1    6   21   24 o   47.121   3.8091   48.649   4.1087   45.593   6.4152 3.055462 7.618158 
1 1 1    6   21   25 o   40.509   3.3521   39.236   5.1908   41.782   4.2429 -2.546165 6.704218 
1 1 1    6   21   26 o   16.357   4.3925   13.469   6.0069   19.246   6.4103 -5.776893 8.784916 
1 1 1    6   21   27 o   27.074   4.4836   25.716   7.0467   28.431   5.5457 -2.714424 8.967244 
1 1 1    6   21   28 o   13.275   4.1922   14.609   6.4356   11.941   5.3742 2.668245 8.384416 
1 1 1    6   21   29 o   24.992   4.8154   22.724   7.4438   27.260   6.1109 -4.536371 9.630885 
1 1 1    6   21   30 o   18.371   5.3302   20.028   8.5289   16.715   6.3954 3.313231 10.66038 
1 1 1    6   21   31 o   26.521   4.8240   20.038   7.5156   33.003   6.0496 -12.96520 9.647933 
1 1 1    6   21   32 o   38.634   6.6309   39.268   9.7538   38.000   8.9854 1.268330 13.26176 
1 1 1    6   22    0 o   18.383   3.3488   19.799   3.8415   16.967   5.4865 2.831280 6.697672 
1 1 1    6   22    1 o   74.447   2.0815   77.014   2.3380   71.880   3.4444 5.134346 4.162974 
1 1 1    6   22    2 o   50.879   1.8862   52.355   2.1833   49.403   3.0765 2.952065 3.772474 
1 1 1    6   22    3 o  147.376   4.1394  147.790   4.5655  146.962   6.9060 0.8282776 8.278735 
1 1 1    6   22    4 o  170.495   4.6466  170.640   5.0012  170.349   7.8327 0.2917175 9.293169 
1 1 1    6   22    5 o   45.513   2.0150   44.837   2.3179   46.188   3.2967 -1.350643 4.030042 
1 1 1    6   22    6 o   32.282   2.6686   32.282   2.6686  ?   ?       ?      ? 
1 1 1    6   22    7 o   90.223   2.6031   90.223   2.6031  ?   ?       ?      ? 
1 1 1    6   22    8 o  126.767   3.7354  126.767   3.7354  ?   ?       ?      ? 
1 1 1    6   22    9 o   65.811   2.3823   65.811   2.3823  ?   ?       ?      ? 
1 1 1    6   22   10 o   50.063   2.0045   49.487   2.3328   50.639   3.2604 -1.151894 4.008987 
1 1 1    6   22   11 o   78.241   2.3969   82.816   2.6263   73.666   4.0104 9.149704 4.793797 
1 1 1    6   22   12 o   83.115   2.0831   82.187   2.5991   84.044   3.2561 -1.857079 4.166277 
1 1 1    6   22   13 o   18.838   3.6647   18.719   4.5430   18.957   5.7516 -0.2378349 7.329403 
1 1 1    6   22   14 o   25.769   2.9960   24.897   3.5029   26.641   4.8614 -1.744183 5.991946 
1 1 1    6   22   15 o   69.405   2.1152   69.492   3.1550   69.317   2.8180 0.1753845 4.230304 
1 1 1    6   22   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   22   18 o   23.361   3.4374   21.757   4.0658   24.965   5.5437 -3.207649 6.874820 
1 1 1    6   22   19 o   39.205   2.4977   40.107   2.8168   38.303   4.1254 1.803604 4.995353 
1 1 1    6   22   20 o   29.887   3.7203   34.076   4.8060   25.698   5.6804 8.377628 7.440699 
1 1 1    6   22   21 o   20.320   3.9804   14.288   5.5570   26.351   5.7003 -12.06280 7.960778 
1 1 1    6   22   22 o   49.323   2.5335   46.231   3.3312   52.416   3.8181 -6.184078 5.067015 
1 1 1    6   22   23 o   57.658   2.6856   56.933   3.8659   58.382   3.7290 -1.449799 5.371282 
1 1 1    6   22   24 o   30.061   3.8095   15.041   6.2914   45.081   4.2974 -30.04013 7.618958 
1 1 1    6   22   25 o   30.228   3.8534   22.558   6.5583   37.899   4.0478 -15.34112 7.706886 
1 1 1    6   22   26 o   16.671   4.6011   18.041   6.8105   15.301   6.1884 2.740486 9.202108 
1 1 1    6   22   27 o   19.350   4.3748   14.255   6.1878   24.446   6.1862 -10.19101 8.749687 
1 1 1    6   22   28 o   14.107   4.3214   12.789   5.8711   15.424   6.3425 -2.635387 8.642726 
1 1 1    6   22   29 o   16.252   4.5417   14.636   6.2884   17.868   6.5546 -3.232046 9.083353 
1 1 1    6   22   30 o   12.031   3.9613   12.773   5.9760   11.288   5.2013 1.485320 7.922553 
1 1 1    6   22   31 o   20.131   4.6352   14.284   6.5529   25.979   6.5574 -11.69534 9.270391 
1 1 1    6   23    0 o   20.356   3.1909   17.471   4.2418   23.241   4.7680 -5.769945 6.381713 
1 1 1    6   23    1 o   13.726   3.4911   10.723   4.3271   16.730   5.4797 -6.007905 6.982234 
1 1 1    6   23    2 f   30.074   2.1990   28.413   2.9817   31.735   3.2328 -3.321552 4.397913 
1 1 1    6   23    3 o   43.144   2.0090   43.884   2.2995   42.403   3.2948 1.480106 4.017902 
1 1 1    6   23    4 f   18.413   3.4278   20.581   3.8646   16.245   5.6625 4.335754 6.855625 
1 1 1    6   23    5 o   90.024   2.4491   85.141   2.9809   94.907   3.8868 -9.765549 4.898195 
1 1 1    6   23    6 o   44.640   2.3124   44.640   2.3124  ?   ?       ?      ? 
1 1 1    6   23    7 o   21.514   4.1062   21.514   4.1062  ?   ?       ?      ? 
1 1 1    6   23    8 o   84.965   2.8717   84.965   2.8717  ?   ?       ?      ? 
1 1 1    6   23    9 o  122.762   3.8038  122.762   3.8038  ?   ?       ?      ? 
1 1 1    6   23   10 o   24.392   3.5023   24.392   3.5023  ?   ?       ?      ? 
1 1 1    6   23   11 o   28.931   2.7785   33.027   2.7430   24.835   4.8328 8.192877 5.556973 
1 1 1    6   23   12 o   33.585   2.4076   33.172   2.8758   33.999   3.8621 -0.8273811 4.815174 
1 1 1    6   23   13 o   77.960   2.5399   77.147   2.7537   78.774   4.2687 -1.627289 5.079831 
1 1 1    6   23   14 o   35.674   2.4121   32.694   2.9233   38.653   3.8375 -5.958363 4.824121 
1 1 1    6   23   15 o   39.855   2.2661   39.052   2.6569   40.658   3.6716 -1.606110 4.532136 
1 1 1    6   23   16 o   78.937   2.7484   78.937   2.7484  ?   ?       ?      ? 
1 1 1    6   23   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   23   18 o   75.977   2.8374   86.883   3.0095   65.070   4.8111 21.81307 5.674872 
1 1 1    6   23   19 o   13.249   3.8256   12.450   5.1580   14.047   5.6512 -1.596738 7.651218 
1 1 1    6   23   20 o   33.890   2.5515   29.819   3.4679   37.961   3.7436 -8.142632 5.103032 
1 1 1    6   23   21 o   33.660   2.5661   31.997   3.0886   35.322   4.0987 -3.324852 5.132140 
1 1 1    6   23   22 o   18.610   4.0658   17.822   5.3419   19.398   6.1308 -1.576206 8.131625 
1 1 1    6   23   23 o   26.490   3.3970   23.547   4.7230   29.433   4.8839 -5.886003 6.794044 
1 1 1    6   23   24 o   49.135   2.4214   48.659   2.7861   49.612   3.9612 -0.9534378 4.842866 
1 1 1    6   23   25 o   35.242   2.9806   37.015   3.5130   33.469   4.8160 3.545940 5.961141 
1 1 1    6   23   26 f   32.833   3.6102   12.814   5.8908   52.852   4.1752 -40.03818 7.220356 
1 1 1    6   23   27 f   29.978   4.0963   31.754   5.8770   28.203   5.7077 3.551735 8.192515 
1 1 1    6   23   28 o   14.369   4.3032   13.208   6.0667   15.531   6.1046 -2.323083 8.606447 
1 1 1    6   23   29 o   16.117   4.7679   17.563   7.1970   14.672   6.2557 2.890915 9.535760 
1 1 1    6   23   30 o   16.705   5.1477   18.176   8.2157   15.235   6.2047 2.940821 10.29539 
1 1 1    6   24    0 o   12.093   3.4196   12.243   4.6255   11.944   5.0379 0.2988815 6.839248 
1 1 1    6   24    1 o   12.989   3.4889   10.927   4.3833   15.052   5.4292 -4.125549 6.977752 
1 1 1    6   24    2 o   58.603   1.9130   60.216   2.2650   56.991   3.0835 3.225185 3.825990 
1 1 1    6   24    3 o   11.660   3.4154   9.9594   4.2515   13.360   5.3465 -3.400655 6.830778 
1 1 1    6   24    4 o   59.563   1.9094   57.340   2.4029   61.786   2.9679 -4.446625 3.818713 
1 1 1    6   24    5 o   61.833   2.1097   63.227   2.4710   60.439   3.4201 2.787292 4.219406 
1 1 1    6   24    6 o   51.942   2.1166   52.324   2.4530   51.560   3.4501 0.7644768 4.233284 
1 1 1    6   24    7 o   63.083   2.3544   63.083   2.3544  ?   ?       ?      ? 
1 1 1    6   24    8 o   37.437   2.4982   37.437   2.4982  ?   ?       ?      ? 
1 1 1    6   24    9 o   16.323   4.6480   16.323   4.6480  ?   ?       ?      ? 
1 1 1    6   24   10 o   37.848   2.6057   37.848   2.6057  ?   ?       ?      ? 
1 1 1    6   24   11 o   87.815   2.7477   87.815   2.7477  ?   ?       ?      ? 
1 1 1    6   24   12 o   71.322   2.6077   75.899   2.5242   66.746   4.5639 9.152443 5.215436 
1 1 1    6   24   13 o   62.742   2.3256   63.120   2.6162   62.363   3.8457 0.7573624 4.651198 
1 1 1    6   24   14 o   14.471   3.6479   11.719   4.6738   17.222   5.6022 -5.503773 7.295775 
1 1 1    6   24   15 o   39.411   2.3785   36.340   3.0908   42.482   3.6161 -6.141769 4.757009 
1 1 1    6   24   16 o   24.157   3.5931   23.326   5.1458   24.989   5.0163 -1.663031 7.186246 
1 1 1    6   24   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   24   18 o   14.009   3.9981   12.879   5.6037   15.139   5.7041 -2.260203 7.996118 
1 1 1    6   24   19 f   40.836   2.8777   32.401   4.2046   49.271   3.9300 -16.86983 5.755321 
1 1 1    6   24   20 o   48.658   2.5445   48.129   3.2129   49.187   3.9465 -1.058167 5.088995 
1 1 1    6   24   21 o   31.355   2.9922   29.770   3.5324   32.940   4.8306 -3.170193 5.984333 
1 1 1    6   24   22 o   35.502   2.6391   29.546   3.7484   41.459   3.7161 -11.91365 5.278298 
1 1 1    6   24   23 o   51.329   2.4796   50.631   2.8182   52.026   4.0806 -1.395630 4.959210 
1 1 1    6   24   24 o   63.751   2.3887   63.482   2.8009   64.019   3.8703 -0.5366821 4.777417 
1 1 1    6   24   25 o   21.343   4.2287   16.336   5.9509   26.351   6.0097 -10.01500 8.457469 
1 1 1    6   24   26 f   26.557   4.0546   29.275   5.4270   23.839   6.0255 5.436087 8.109147 
1 1 1    6   24   27 o   17.762   4.7415   19.051   7.1397   16.472   6.2411 2.579023 9.483011 
1 1 1    6   24   28 o   20.298   4.2068   14.559   5.5457   26.037   6.3272 -11.47769 8.413552 
1 1 1    6   24   29 o   20.522   4.9783   21.528   7.2307   19.516   6.8449 2.012455 9.956632 
1 1 1    6   25    0 o   70.683   2.0629   70.844   2.5722   70.523   3.2258 0.3208313 4.125811 
1 1 1    6   25    1 o   13.808   3.5398   14.902   4.8159   12.713   5.1891 2.189038 7.079525 
1 1 1    6   25    2 o   31.229   2.3699   32.961   2.6082   29.497   3.9577 3.463694 4.739837 
1 1 1    6   25    3 o   43.254   1.9852   46.830   2.2320   39.678   3.2835 7.152229 3.970312 
1 1 1    6   25    4 o   38.716   1.9826   36.977   2.3964   40.456   3.1592 -3.479702 3.965248 
1 1 1    6   25    5 o   52.953   1.8820   53.099   2.2574   52.807   3.0119 0.2923546 3.763965 
1 1 1    6   25    6 o   17.557   3.4541   20.763   4.1271   14.352   5.5400 6.410781 6.908267 
1 1 1    6   25    7 o   19.661   4.2180   19.661   4.2180  ?   ?       ?      ? 
1 1 1    6   25    8 o   54.171   2.4173   54.171   2.4173  ?   ?       ?      ? 
1 1 1    6   25    9 o   33.260   2.7317   33.260   2.7317  ?   ?       ?      ? 
1 1 1    6   25   10 o   28.448   3.2876   28.448   3.2876  ?   ?       ?      ? 
1 1 1    6   25   11 o  103.116   4.9480  103.116   4.9480  ?   ?       ?      ? 
1 1 1    6   25   12 o   71.109   2.8925   71.109   2.8925  ?   ?       ?      ? 
1 1 1    6   25   13 o   37.161   2.3783   36.514   2.8696   37.809   3.7936 -1.294632 4.756689 
1 1 1    6   25   14 o   44.759   2.3338   43.795   3.1417   45.724   3.4520 -1.929222 4.667593 
1 1 1    6   25   15 o   16.697   3.6805   12.943   4.8801   20.452   5.5108 -7.508550 7.360949 
1 1 1    6   25   16 o   12.584   3.7743   13.134   5.4180   12.033   5.2561 1.101299 7.548557 
1 1 1    6   25   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   25   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   25   19 o   35.898   3.1221   34.874   3.9704   36.921   4.8195 -2.047195 6.244291 
1 1 1    6   25   20 o   42.984   2.5797   42.560   3.3627   43.407   3.9131 -0.8470421 5.159459 
1 1 1    6   25   21 o   17.039   4.0850   16.379   5.2176   17.698   6.2870 -1.319284 8.170050 
1 1 1    6   25   22 o   17.506   4.1082   15.229   5.3542   19.782   6.2325 -4.553113 8.216493 
1 1 1    6   25   23 o   44.213   2.5570   44.357   2.9903   44.069   4.1486 0.2874641 5.113995 
1 1 1    6   25   24 o   24.844   3.8222   24.114   4.3845   25.574   6.2620 -1.460358 7.644391 
1 1 1    6   25   25 o   19.775   4.4256   19.051   6.2814   20.499   6.2359 -1.447866 8.851147 
1 1 1    6   25   26 o   31.345   3.7859   32.347   4.6746   30.343   5.9566 2.004009 7.571867 
1 1 1    6   25   27 o   13.816   4.1633   14.359   5.8058   13.273   5.9686 1.086241 8.326593 
1 1 1    6   25   28 o   10.701   3.5509   10.077   4.6364   11.325   5.3795 -1.247517 7.101770 
1 1 1    6   26    0 o   16.506   4.2509   12.740   4.9151   20.273   6.9370 -7.532717 8.501742 
1 1 1    6   26    1 o   20.863   3.2661   24.303   3.4786   17.423   5.5290 6.880157 6.532226 
1 1 1    6   26    2 f   35.107   3.5012   38.048   3.3692   32.166   6.1385 5.881824 7.002326 
1 1 1    6   26    3 o   32.327   2.4488   31.335   3.2034   33.319   3.7047 -1.984282 4.897650 
1 1 1    6   26    4 o   22.342   4.0047   24.746   3.5988   19.939   7.1553 4.807140 8.009322 
1 1 1    6   26    5 o   16.096   3.6491   14.283   4.8418   17.909   5.4608 -3.626170 7.298203 
1 1 1    6   26    6 o   43.666   3.0320   45.051   2.6282   42.280   5.4648 2.770279 6.063926 
1 1 1    6   26    7 o   38.946   2.7319   38.946   2.7319  ?   ?       ?      ? 
1 1 1    6   26    8 o   32.136   3.5404   32.136   3.5404  ?   ?       ?      ? 
1 1 1    6   26    9 o   48.919   2.8459   48.919   2.8459  ?   ?       ?      ? 
1 1 1    6   26   10 o   24.264   4.4052   24.264   4.4052  ?   ?       ?      ? 
1 1 1    6   26   11 o   20.488   4.4595   20.488   4.4595  ?   ?       ?      ? 
1 1 1    6   26   12 o   17.753   5.6425   17.753   5.6425  ?   ?       ?      ? 
1 1 1    6   26   13 o   34.751   3.8748   34.751   3.8748  ?   ?       ?      ? 
1 1 1    6   26   14 o   16.570   4.1209   16.292   5.7138   16.848   5.9398 -0.5557938 8.241883 
1 1 1    6   26   15 o   49.602   2.4213   49.799   3.2518   49.406   3.5883 0.3929520 4.842555 
1 1 1    6   26   16 o   36.101   2.8907   29.967   4.4419   42.235   3.7006 -12.26764 5.781466 
1 1 1    6   26   17 o   40.714   2.4144   40.643   2.7496   40.786   3.9695 -0.1432648 4.828815 
1 1 1    6   26   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   26   19 o   65.795   3.2837   71.632   5.3881   59.959   3.7550 11.67265 6.567487 
1 1 1    6   26   20 o   14.765   4.0312   16.857   5.8573   12.673   5.5402 4.184173 8.062330 
1 1 1    6   26   21 o   28.142   3.1614   26.321   3.9328   29.962   4.9509 -3.641054 6.322798 
1 1 1    6   26   22 o   16.110   4.0585   15.734   5.3987   16.487   6.0615 -0.7529984 8.117085 
1 1 1    6   26   23 o   11.872   3.6501   10.797   4.7231   12.946   5.5665 -2.149464 7.300200 
1 1 1    6   26   24 o   12.808   3.8468   11.911   5.0153   13.704   5.8343 -1.793306 7.693651 
1 1 1    6   26   25 o   27.163   4.1697   29.717   5.3018   24.609   6.4371 5.108021 8.339428 
1 1 1    6   26   26 o   13.552   4.0257   13.151   5.5597   13.954   5.8237 -0.8031492 8.051443 
1 1 1    6   26   27 o   14.150   4.1689   14.576   5.9253   13.724   5.8659 0.8512011 8.337754 
1 1 1    6   27    0 o   13.727   3.6509   13.177   4.9034   14.276   5.4103 -1.098641 7.301713 
1 1 1    6   27    1 o   34.929   3.2391   33.905   3.3676   35.952   5.5340 -2.046951 6.478112 
1 1 1    6   27    2 o   42.592   2.9444   42.017   2.7793   43.168   5.1916 -1.151333 5.888738 
1 1 1    6   27    3 o   13.196   4.0092   11.515   4.7240   14.877   6.4791 -3.362457 8.018469 
1 1 1    6   27    4 o   12.653   3.9554   9.8741   4.3476   15.432   6.6091 -5.558025 7.910852 
1 1 1    6   27    5 o   23.314   4.4571   19.909   5.3143   26.719   7.1570 -6.810801 8.914281 
1 1 1    6   27    6 o   47.411   3.1063   49.061   2.8604   45.761   5.5150 3.299953 6.212652 
1 1 1    6   27    7 o   20.088   5.4766   20.088   5.4766  ?   ?       ?      ? 
1 1 1    6   27    8 o   14.335   5.2989   14.335   5.2989  ?   ?       ?      ? 
1 1 1    6   27    9 o   36.553   2.9251   36.553   2.9251  ?   ?       ?      ? 
1 1 1    6   27   10 o   22.225   4.9807   22.225   4.9807  ?   ?       ?      ? 
1 1 1    6   27   11 o   39.423   3.3282   39.423   3.3282  ?   ?       ?      ? 
1 1 1    6   27   12 o   48.050   2.6100   48.050   2.6100  ?   ?       ?      ? 
1 1 1    6   27   13 o   76.432   3.1694   76.432   3.1694  ?   ?       ?      ? 
1 1 1    6   27   14 o   39.173   3.3326   39.173   3.3326  ?   ?       ?      ? 
1 1 1    6   27   15 o   40.317   3.2528   40.317   3.2528  ?   ?       ?      ? 
1 1 1    6   27   16 f   62.774   2.3843   62.287   3.1648   63.261   3.5669 -0.9742470 4.768515 
1 1 1    6   27   17 o   21.413   3.7934   15.388   5.2468   27.438   5.4800 -12.05010 7.586765 
1 1 1    6   27   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   27   19 o   20.441   4.1723   22.392   5.5310   18.489   6.2483 3.902826 8.344684 
1 1 1    6   27   20 o   13.200   3.9053   13.271   5.5536   13.129   5.4921 0.1423187 7.810548 
1 1 1    6   27   21 o   51.643   2.4268   50.374   2.8509   52.911   3.9280 -2.536942 4.853563 
1 1 1    6   27   22 o   18.533   4.1824   15.232   5.4378   21.833   6.3562 -6.601631 8.364882 
1 1 1    6   27   23 o   15.018   4.0253   15.312   5.3609   14.724   6.0061 0.5882912 8.050616 
1 1 1    6   27   24 o   22.747   4.2664   25.840   5.3925   19.655   6.6127 6.184172 8.532748 
1 1 1    6   27   25 o   30.167   3.6065   27.712   5.2096   32.622   4.9886 -4.910336 7.212905 
1 1 1    6   27   26 o   17.572   4.3487   20.969   6.3506   14.175   5.9425 6.794321 8.697358 
1 1 1    6   28    0 o   22.458   4.1963   24.405   3.9103   20.510   7.4260 3.894722 8.392577 
1 1 1    6   28    1 o   24.475   4.1827   25.576   4.0766   23.374   7.3049 2.201487 8.365451 
1 1 1    6   28    2 o   20.743   3.6265   22.910   4.6369   18.575   5.5772 4.335499 7.253012 
1 1 1    6   28    3 o   19.640   4.5314   20.076   5.5474   19.203   7.1665 0.8727608 9.062749 
1 1 1    6   28    4 o   30.730   3.9795   32.128   3.7425   29.333   7.0242 2.795525 7.958987 
1 1 1    6   28    5 o   14.476   4.3286   12.861   5.3645   16.091   6.7949 -3.230099 8.657285 
1 1 1    6   28    6 f   25.296   4.3421   28.248   4.2139   22.344   7.5933 5.903408 8.684171 
1 1 1    6   28    7 o   29.908   3.5241   29.908   3.5241  ?   ?       ?      ? 
1 1 1    6   28    8 o   59.787   3.1254   59.787   3.1254  ?   ?       ?      ? 
1 1 1    6   28    9 o   10.252   4.6774   10.252   4.6774  ?   ?       ?      ? 
1 1 1    6   28   10 o   12.712   4.9207   12.712   4.9207  ?   ?       ?      ? 
1 1 1    6   28   11 f   35.518   3.5317   35.518   3.5317  ?   ?       ?      ? 
1 1 1    6   28   12 o   44.514   3.2982   44.514   3.2982  ?   ?       ?      ? 
1 1 1    6   28   13 o   17.909   5.6912   17.909   5.6912  ?   ?       ?      ? 
1 1 1    6   28   14 o   15.648   5.7926   15.648   5.7926  ?   ?       ?      ? 
1 1 1    6   28   15 o   24.463   5.0403   24.463   5.0403  ?   ?       ?      ? 
1 1 1    6   28   16 o   10.650   4.7104   10.650   4.7104  ?   ?       ?      ? 
1 1 1    6   28   17 o   25.179   3.6250   21.683   5.6101   28.674   4.5922 -6.991051 7.249915 
1 1 1    6   28   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   28   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   28   20 f   28.357   3.4944   18.468   5.4725   38.246   4.3468 -19.77852 6.988789 
1 1 1    6   28   21 o   52.142   3.0160   55.764   2.7369   48.520   5.3753 7.243546 6.031950 
1 1 1    6   28   22 o   12.596   3.7762   10.421   4.7523   14.771   5.8697 -4.349884 7.552316 
1 1 1    6   28   23 o   14.874   3.9332   14.018   5.0880   15.730   5.9994 -1.712345 7.866409 
1 1 1    6   28   24 o   11.693   3.5369   13.536   5.2557   9.8498   4.7346 3.686221 7.073790 
1 1 1    6   29    0 o   20.898   4.2913   23.440   4.4439   18.356   7.3426 5.084490 8.582655 
1 1 1    6   29    1 f   14.037   3.7455   14.091   5.1137   13.982   5.4741 0.1095819 7.491086 
1 1 1    6   29    2 o   27.326   4.1280   30.579   3.5991   24.073   7.4301 6.505524 8.255925 
1 1 1    6   29    3 o   14.761   4.2585   15.430   5.6992   14.091   6.3291 1.338821 8.516901 
1 1 1    6   29    4 o   23.985   3.4752   27.952   4.4354   20.018   5.3511 7.933994 6.950342 
1 1 1    6   29    5 o   16.075   4.4871   14.986   5.5965   17.164   7.0153 -2.177852 8.974117 
1 1 1    6   29    6 o   15.071   4.3962   11.583   4.8859   18.559   7.3098 -6.976507 8.792365 
1 1 1    6   29    7 o   13.070   5.4560   13.070   5.4560  ?   ?       ?      ? 
1 1 1    6   29    8 o   24.875   5.2067   24.875   5.2067  ?   ?       ?      ? 
1 1 1    6   29    9 o   19.638   5.1258   19.638   5.1258  ?   ?       ?      ? 
1 1 1    6   29   10 o   15.401   5.6812   15.401   5.6812  ?   ?       ?      ? 
1 1 1    6   29   11 f   19.754   5.1398   19.754   5.1398  ?   ?       ?      ? 
1 1 1    6   29   12 o   42.933   3.3129   42.933   3.3129  ?   ?       ?      ? 
1 1 1    6   29   13 o   14.057   5.1313   14.057   5.1313  ?   ?       ?      ? 
1 1 1    6   29   14 o   21.434   5.3833   21.434   5.3833  ?   ?       ?      ? 
1 1 1    6   29   15 o   19.845   5.0105   19.845   5.0105  ?   ?       ?      ? 
1 1 1    6   29   16 o   14.245   5.6133   14.245   5.6133  ?   ?       ?      ? 
1 1 1    6   29   17 o   28.028   5.0864   28.028   5.0864  ?   ?       ?      ? 
1 1 1    6   29   18 o   41.954   2.6167   40.016   3.6283   43.892   3.7714 -3.876312 5.233348 
1 1 1    6   29   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   29   20 o   19.748   3.8883   17.426   5.2413   22.069   5.7450 -4.642626 7.776677 
1 1 1    6   29   21 o   13.666   3.9666   12.385   5.3502   14.947   5.8575 -2.562539 7.933148 
1 1 1    6   29   22 o   9.7462   3.2986   9.6611   4.6335   9.8314   4.6962 -0.1703119 6.597223 
1 1 1    6   29   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   30    0 o   34.602   4.1887   36.914   3.8408   32.290   7.4452 4.623409 8.377483 
1 1 1    6   30    1 o   21.536   4.6694   21.904   5.7980   21.168   7.3210 0.7366734 9.338826 
1 1 1    6   30    2 o   20.279   4.5383   22.343   5.5070   18.215   7.2152 4.127850 9.076692 
1 1 1    6   30    3 o   36.841   2.7109   35.759   3.9191   37.924   3.7464 -2.164951 5.421717 
1 1 1    6   30    4 o   29.383   4.3238   31.604   4.3223   27.162   7.4898 4.442682 8.647542 
1 1 1    6   30    5 o   21.854   4.5213   21.141   4.7649   22.567   7.6854 -1.426023 9.042641 
1 1 1    6   30    6 o   16.760   4.0336   20.449   6.0087   13.072   5.3829 7.376913 8.067222 
1 1 1    6   30    7 o   10.779   4.9076   10.779   4.9076  ?   ?       ?      ? 
1 1 1    6   30    8 o   22.286   5.0607   22.286   5.0607  ?   ?       ?      ? 
1 1 1    6   30    9 o   20.401   5.8753   20.401   5.8753  ?   ?       ?      ? 
1 1 1    6   30   10 o   13.036   5.1371   13.036   5.1371  ?   ?       ?      ? 
1 1 1    6   30   11 o   20.351   5.5448   20.351   5.5448  ?   ?       ?      ? 
1 1 1    6   30   12 o   13.671   5.1248   13.671   5.1248  ?   ?       ?      ? 
1 1 1    6   30   13 o   40.569   3.7443   40.569   3.7443  ?   ?       ?      ? 
1 1 1    6   30   14 o   10.977   4.7967   10.977   4.7967  ?   ?       ?      ? 
1 1 1    6   30   15 o   16.384   5.8405   16.384   5.8405  ?   ?       ?      ? 
1 1 1    6   30   16 o   17.270   5.8740   17.270   5.8740  ?   ?       ?      ? 
1 1 1    6   30   17 o   30.625   3.5057   30.625   3.5057  ?   ?       ?      ? 
1 1 1    6   30   18 o   14.940   5.2658   14.940   5.2658  ?   ?       ?      ? 
1 1 1    6   30   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   30   20 o   11.576   5.1067   11.576   5.1067  ?   ?       ?      ? 
1 1 1    6   31    3 o   16.435   4.5400   15.802   5.7053   17.068   7.0638 -1.265608 9.080090 
1 1 1    6   31    4 o   12.932   4.0625   11.958   5.0786   13.905   6.3423 -1.947019 8.125076 
1 1 1    6   31    5 o   30.082   4.2905   31.951   3.7935   28.213   7.6969 3.737803 8.580941 
1 1 1    6   31    6 o   31.166   3.1139   31.060   4.4602   31.271   4.3465 -0.2105656 6.227791 
1 1 1    6   31    7 f   15.619   5.4941   15.619   5.4941  ?   ?       ?      ? 
1 1 1    6   31    8 o   16.697   5.8518   16.697   5.8518  ?   ?       ?      ? 
1 1 1    6   31    9 o   21.970   5.8048   21.970   5.8048  ?   ?       ?      ? 
1 1 1    6   31   10 o   12.210   5.3524   12.210   5.3524  ?   ?       ?      ? 
1 1 1    6   31   11 o   15.440   5.8493   15.440   5.8493  ?   ?       ?      ? 
1 1 1    6   31   12 f   25.553   5.3472   25.553   5.3472  ?   ?       ?      ? 
1 1 1    6   31   13 o   23.375   4.6407   23.375   4.6407  ?   ?       ?      ? 
1 1 1    6   31   14 o   33.265   4.0949   33.265   4.0949  ?   ?       ?      ? 
1 1 1    6   31   15 o   11.472   5.1312   11.472   5.1312  ?   ?       ?      ? 
1 1 1    6   31   16 o   21.722   5.1582   21.722   5.1582  ?   ?       ?      ? 
1 1 1    6   31   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -24    0 o   14.224   4.1493   14.011   5.3945   14.436   6.3059 -0.4251137 8.298532 
1 1 1    7  -24    1 o   15.102   4.8999   14.210   6.4446   15.994   7.3827 -1.783980 9.799822 
1 1 1    7  -24    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -24    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -23    0 o   20.454   5.1920   18.141   5.6528   22.767   8.7106 -4.626673 10.38402 
1 1 1    7  -23    1 o   14.747   4.5424   16.554   6.9110   12.940   5.8967 3.613463 9.084825 
1 1 1    7  -23    2 o   17.262   5.2624   16.591   6.9530   17.932   7.9010 -1.341496 10.52478 
1 1 1    7  -23    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -23    4 o   19.460   5.0110   18.877   5.6535   20.044   8.2752 -1.167433 10.02201 
1 1 1    7  -23    5 o   24.581   5.1737   16.751   5.5130   32.412   8.7565 -15.66165 10.34742 
1 1 1    7  -23    6 o   21.001   4.4241   24.866   5.0221   17.136   7.2848 7.729959 8.848132 
1 1 1    7  -22    0 o   23.857   4.2942   22.026   4.8744   25.689   7.0711 -3.662542 8.588390 
1 1 1    7  -22    1 o   25.870   4.8039   23.391   7.4322   28.349   6.0888 -4.957111 9.607855 
1 1 1    7  -22    2 o   22.014   5.6509   22.313   7.3976   21.715   8.5444 0.5978527 11.30182 
1 1 1    7  -22    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -22    4 o   19.321   4.6966   21.115   5.4429   17.527   7.6555 3.588154 9.393190 
1 1 1    7  -22    5 o   12.006   3.8547   10.378   4.6659   13.633   6.1371 -3.254383 7.709391 
1 1 1    7  -22    6 o   20.370   5.6254   16.183   6.9639   24.556   8.8365 -8.373026 11.25073 
1 1 1    7  -22    7 o   16.436   4.8868   19.080   7.4795   13.792   6.2912 5.288175 9.773512 
1 1 1    7  -22    8 o   14.892   4.5679   14.689   5.7349   15.095   7.1114 -0.4056625 9.135708 
1 1 1    7  -22    9 o   17.500   5.9719   17.500   5.9719  ?   ?       ?      ? 
1 1 1    7  -21    0 o   26.465   3.7598   23.278   4.5868   29.651   5.9585 -6.373856 7.519539 
1 1 1    7  -21    1 o   42.303   4.3037   41.075   5.3509   43.532   6.7420 -2.456257 8.607370 
1 1 1    7  -21    2 o   24.605   5.0905   22.060   7.3384   27.150   7.0570 -5.089895 10.18103 
1 1 1    7  -21    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -21    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -21    5 o   21.968   5.1850   21.857   7.6411   22.078   7.0107 -0.2206917 10.36997 
1 1 1    7  -21    6 f   31.256   5.4889   29.022   7.3038   33.490   8.1954 -4.467194 10.97776 
1 1 1    7  -21    7 o   21.589   5.2309   21.879   7.6749   21.299   7.1094 0.5796089 10.46173 
1 1 1    7  -21    8 o   33.479   5.6087   32.684   7.0411   34.274   8.7322 -1.589775 11.21733 
1 1 1    7  -21    9 o   14.862   4.6761   12.352   5.8968   17.373   7.2588 -5.021174 9.352164 
1 1 1    7  -21   10 o   16.140   4.7591   20.261   7.5979   12.019   5.7332 8.242059 9.518290 
1 1 1    7  -21   11 o   17.628   4.2878   22.614   6.0561   12.643   6.0716 9.970584 8.575553 
1 1 1    7  -20    0 o   24.042   4.7726   24.201   4.7757   23.883   8.2647 0.3173370 9.545238 
1 1 1    7  -20    1 o   20.081   4.7982   18.880   7.1184   21.282   6.4359 -2.402273 9.596469 
1 1 1    7  -20    2 o   48.203   3.3758   48.243   5.1214   48.162   4.3994 0.8116913E-01 6.751531 
1 1 1    7  -20    3 o   52.335   3.5998   51.665   3.3033   53.004   6.3970 -1.338779 7.199500 
1 1 1    7  -20    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -20    5 o   44.503   3.5224   41.550   5.6553   47.457   4.2008 -5.907269 7.044767 
1 1 1    7  -20    6 f   56.857   4.1709   55.659   5.4888   58.056   6.2816 -2.396942 8.341805 
1 1 1    7  -20    7 o   52.243   3.6085   52.000   5.5255   52.485   4.6426 -0.4854813 7.216961 
1 1 1    7  -20    8 o   14.510   4.6135   11.126   4.9217   17.895   7.8048 -6.768903 9.227031 
1 1 1    7  -20    9 o   19.010   5.1676   17.862   7.2036   20.157   7.4110 -2.294748 10.33514 
1 1 1    7  -20   10 o   31.294   5.0537   29.341   7.2732   33.247   7.0186 -3.906328 10.10745 
1 1 1    7  -20   11 o   17.739   5.3588   18.322   7.3453   17.155   7.8047 1.166565 10.71760 
1 1 1    7  -20   12 f   11.791   4.0461   12.381   5.9462   11.201   5.4889 1.179760 8.092280 
1 1 1    7  -20   13 o   17.598   5.1907   14.824   5.6091   20.371   8.7357 -5.546814 10.38143 
1 1 1    7  -19    0 o   23.869   3.5391   23.961   3.9464   23.777   5.8758 0.1840382 7.078124 
1 1 1    7  -19    1 f   33.040   3.9111   31.001   6.3993   35.078   4.4983 -4.076969 7.822118 
1 1 1    7  -19    2 o   56.489   3.4268   51.238   3.3846   61.740   5.9597 -10.50206 6.853684 
1 1 1    7  -19    3 o   56.418   3.8303   56.955   5.2715   55.881   5.5583 1.073166 7.660512 
1 1 1    7  -19    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -19    5 o   31.613   5.1944   32.494   6.5119   30.732   8.0945 1.761869 10.38877 
1 1 1    7  -19    6 o   30.606   4.4596   24.584   4.7462   36.628   7.5516 -12.04408 8.919245 
1 1 1    7  -19    7 o   17.171   4.2954   12.095   5.0777   22.248   6.9297 -10.15310 8.590880 
1 1 1    7  -19    8 o   28.652   5.5281   32.506   6.8225   24.798   8.7001 7.707655 11.05616 
1 1 1    7  -19    9 o   42.730   4.4427   39.616   5.8400   45.844   6.6967 -6.227108 8.885436 
1 1 1    7  -19   10 o   23.457   5.2087   20.595   7.6175   26.318   7.1060 -5.723560 10.41733 
1 1 1    7  -19   11 o   28.904   5.0956   28.398   4.4234   29.410   9.1812 -1.012188 10.19122 
1 1 1    7  -19   12 o   13.905   4.1677   13.826   5.3569   13.984   6.3861 -0.1575842 8.335408 
1 1 1    7  -19   13 o   14.367   4.6053   12.120   5.7893   16.613   7.1637 -4.492565 9.210512 
1 1 1    7  -19   14 o   13.614   4.4331   14.671   6.6057   12.558   5.9137 2.113344 8.866118 
1 1 1    7  -19   15 o   21.740   4.8458   24.580   5.5916   18.900   7.9158 5.680939 9.691595 
1 1 1    7  -18    0 o   58.699   2.3222   58.053   3.0652   59.345   3.4891 -1.291801 4.644309 
1 1 1    7  -18    1 o   27.735   3.3270   28.957   4.1573   26.513   5.1953 2.444002 6.653903 
1 1 1    7  -18    2 o   52.969   3.1796   51.311   2.9874   54.627   5.6138 -3.315704 6.359217 
1 1 1    7  -18    3 o   97.052   4.2217   98.078   6.5587   96.026   5.3174 2.052025 8.443407 
1 1 1    7  -18    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -18    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -18    6 o   37.635   4.4725   34.075   6.3566   41.196   6.2935 -7.121197 8.945064 
1 1 1    7  -18    7 o   16.799   4.6949   18.722   7.1906   14.876   6.0386 3.846173 9.389836 
1 1 1    7  -18    8 o   14.251   4.4786   14.601   6.5312   13.901   6.1298 0.7002649 8.957162 
1 1 1    7  -18    9 f   38.958   4.9225   42.553   5.4606   35.362   8.1919 7.190639 9.845088 
1 1 1    7  -18   10 o   30.199   4.8707   28.714   7.3391   31.684   6.4058 -2.969559 9.741478 
1 1 1    7  -18   11 o   16.112   4.7498   15.335   6.6285   16.888   6.8047 -1.552511 9.499535 
1 1 1    7  -18   12 o   24.995   5.5030   30.393   7.1239   19.597   8.3895 10.79655 11.00604 
1 1 1    7  -18   13 o   17.569   5.0865   18.078   7.1993   17.061   7.1876 1.017778 10.17303 
1 1 1    7  -18   14 o   21.797   5.2596   23.194   6.0729   20.400   8.5893 2.794901 10.51928 
1 1 1    7  -18   15 o   16.757   4.9452   18.247   7.2968   15.267   6.6766 2.979404 9.890385 
1 1 1    7  -18   16 o   15.643   4.8319   14.766   6.6486   16.520   7.0132 -1.754048 9.663829 
1 1 1    7  -17    0 o   72.649   2.6956   72.015   3.7938   73.283   3.8305 -1.267868 5.391295 
1 1 1    7  -17    1 o   70.567   2.3889   69.575   3.3488   71.559   3.4078 -1.984085 4.777803 
1 1 1    7  -17    2 o   15.001   3.7029   9.4681   4.3408   20.535   6.0004 -11.06647 7.405885 
1 1 1    7  -17    3 o   96.789   3.4754   96.267   4.6414   97.311   5.1741 -1.043877 6.950812 
1 1 1    7  -17    4 o  106.348   3.3585  106.661   4.5571  106.035   4.9348 0.6254349 6.717084 
1 1 1    7  -17    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -17    6 o   23.360   5.5052   21.391   7.2712   25.328   8.2679 -3.936485 11.01040 
1 1 1    7  -17    7 o   28.905   3.6405   29.370   3.8507   28.440   6.1794 0.9301815 7.280991 
1 1 1    7  -17    8 o   15.368   4.1874   14.888   5.2782   15.847   6.5021 -0.9590521 8.374794 
1 1 1    7  -17    9 o   31.402   5.1686   25.737   7.2203   37.067   7.3975 -11.33051 10.33710 
1 1 1    7  -17   10 o   16.972   5.1818   15.144   6.6015   18.799   7.9890 -3.655093 10.36362 
1 1 1    7  -17   11 o   60.929   3.4533   59.521   5.0543   62.336   4.7071 -2.815914 6.906654 
1 1 1    7  -17   12 o   22.755   4.7138   22.997   5.4555   22.512   7.6888 0.4853001 9.427607 
1 1 1    7  -17   13 o   20.669   5.1873   20.165   5.8529   21.173   8.5660 -1.008171 10.37466 
1 1 1    7  -17   14 o   27.239   5.1382   27.329   7.6303   27.149   6.8834 0.1797543 10.27631 
1 1 1    7  -17   15 o   18.883   5.5901   17.908   7.2618   19.858   8.5007 -1.950012 11.18011 
1 1 1    7  -17   16 o   19.667   4.6813   22.249   5.8148   17.085   7.3382 5.164307 9.362688 
1 1 1    7  -17   17 o   14.840   4.7179   14.712   6.6407   14.968   6.7034 -0.2559414 9.435804 
1 1 1    7  -17   18 o   17.089   5.1327   15.750   6.9884   18.427   7.5193 -2.676497 10.26532 
1 1 1    7  -16    0 o   43.211   2.4251   44.012   3.2782   42.411   3.5745 1.601120 4.850144 
1 1 1    7  -16    1 o   35.493   2.7914   34.575   3.9563   36.412   3.9391 -1.837238 5.582864 
1 1 1    7  -16    2 o   57.611   2.4966   56.924   3.4213   58.297   3.6367 -1.372055 4.993127 
1 1 1    7  -16    3 o   46.010   2.4051   44.528   3.1258   47.492   3.6562 -2.963673 4.810236 
1 1 1    7  -16    4 o   45.351   2.5048   46.033   3.2516   44.669   3.8110 1.364384 5.009656 
1 1 1    7  -16    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -16    6 o   61.591   3.3283  ?   ?    61.591   3.3283      ?      ? 
1 1 1    7  -16    7 o   53.487   3.1044   56.617   3.1433   50.357   5.3544 6.259438 6.208866 
1 1 1    7  -16    8 f   43.724   3.6526   49.798   4.9593   37.650   5.3638 12.14779 7.305132 
1 1 1    7  -16    9 f   57.608   2.5062   54.104   3.2888   61.112   3.7825 -7.007519 5.012348 
1 1 1    7  -16   10 o   56.390   2.6106   51.849   3.4451   60.931   3.9233 -9.081089 5.221226 
1 1 1    7  -16   11 o   61.763   3.5666   63.979   3.4477   59.547   6.2446 4.432026 7.133136 
1 1 1    7  -16   12 o   34.182   4.6415   33.702   6.6846   34.661   6.4412 -0.9589272 9.282952 
1 1 1    7  -16   13 o   38.168   3.9385   41.250   5.3514   35.086   5.7800 6.163574 7.876904 
1 1 1    7  -16   14 o   32.388   5.5387   31.931   6.7752   32.845   8.7638 -0.9132442 11.07738 
1 1 1    7  -16   15 o   17.916   4.3221   21.295   5.8001   14.537   6.4096 6.757854 8.644281 
1 1 1    7  -16   16 o   26.680   5.5088   25.687   5.5793   27.674   9.5004 -1.986748 11.01754 
1 1 1    7  -16   17 o   16.799   4.9668   19.910   7.7086   13.689   6.2653 6.220323 9.933596 
1 1 1    7  -16   18 o   34.191   4.5923   39.180   4.3335   29.201   8.0980 9.978819 9.184611 
1 1 1    7  -16   19 o   24.930   5.3268   33.445   7.9077   16.416   7.1391 17.02835 10.65356 
1 1 1    7  -15    0 o  101.149   3.7307  107.197   4.5766   95.102   5.8930 12.09447 7.461419 
1 1 1    7  -15    1 o   67.737   2.4817   67.643   3.3845   67.832   3.6305 -0.1896591 4.963378 
1 1 1    7  -15    2 f   87.560   3.0031   87.807   4.1675   87.312   4.3252 0.4948196 6.006233 
1 1 1    7  -15    3 o   59.046   2.5370   57.563   3.4487   60.528   3.7219 -2.965324 5.074042 
1 1 1    7  -15    4 o  114.631   3.8501  114.274   5.6343  114.988   5.2485 -0.7135849 7.700162 
1 1 1    7  -15    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -15    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -15    7 f   50.011   2.7094   48.676   3.2107   51.347   4.3651 -2.671371 5.418735 
1 1 1    7  -15    8 o   31.368   3.1006   32.412   4.0733   30.324   4.6759 2.088388 6.201244 
1 1 1    7  -15    9 o   46.535   2.5386   43.642   3.4973   49.427   3.6807 -5.784866 5.077262 
1 1 1    7  -15   10 o   60.148   3.2609   62.165   4.6810   58.131   4.5412 4.034592 6.521845 
1 1 1    7  -15   11 o   22.711   4.9294   20.028   7.2855   25.394   6.6420 -5.365690 9.858708 
1 1 1    7  -15   12 o   62.622   3.7505   57.002   4.7981   68.242   5.7657 -11.23961 7.501017 
1 1 1    7  -15   13 o   50.886   4.3561   68.283   5.0910   33.490   7.0700 34.79300 8.712268 
1 1 1    7  -15   14 o   74.994   3.8570   73.767   6.0684   76.220   4.7625 -2.452560 7.714044 
1 1 1    7  -15   15 o   23.584   4.9480   26.063   4.9138   21.104   8.5898 4.959471 9.895945 
1 1 1    7  -15   16 o   19.102   5.2702   20.631   7.8340   17.572   7.0518 3.059353 10.54036 
1 1 1    7  -15   17 o   19.183   5.3015   17.498   7.3800   20.868   7.6131 -3.370440 10.60302 
1 1 1    7  -15   18 o   15.371   4.8462   16.293   7.1312   14.449   6.5643 1.843274 9.692493 
1 1 1    7  -15   19 o   20.149   5.3833   17.026   7.3477   23.272   7.8697 -6.246120 10.76663 
1 1 1    7  -15   20 o   15.853   4.9547   15.767   7.0721   15.940   6.9413 -0.1729774 9.909433 
1 1 1    7  -14    0 o  150.822   5.3418  150.718   7.2833  150.927   7.8161 -0.2093506 10.68352 
1 1 1    7  -14    1 o  179.214   6.1157  172.062   9.3926  186.366   7.8348 -14.30420 12.23133 
1 1 1    7  -14    2 o   81.213   2.7243   83.212   3.6814   79.214   4.0168 3.997810 5.448571 
1 1 1    7  -14    3 o   41.323   2.5910   38.952   3.7494   43.694   3.5770 -4.741951 5.181983 
1 1 1    7  -14    4 o   76.621   2.4604   76.288   3.6918   76.954   3.2535 -0.6657104 4.920855 
1 1 1    7  -14    5 o   75.967   2.4189   76.908   3.5272   75.026   3.3111 1.882347 4.837822 
1 1 1    7  -14    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -14    7 o   35.809   2.7562   36.476   3.4257   35.142   4.3186 1.334515 5.512337 
1 1 1    7  -14    8 o   53.750   2.5196   52.639   3.0288   54.861   4.0274 -2.222206 5.039212 
1 1 1    7  -14    9 o   15.426   4.1983   13.394   5.6076   17.458   6.2496 -4.063396 8.396628 
1 1 1    7  -14   10 o   33.973   3.1387   30.991   4.4316   36.954   4.4460 -5.963169 6.277481 
1 1 1    7  -14   11 o   29.184   3.6712   30.326   4.3741   28.042   5.8972 2.283403 7.342332 
1 1 1    7  -14   12 o   17.499   4.7953   21.407   7.5278   13.591   5.9424 7.816379 9.590644 
1 1 1    7  -14   13 o   32.927   4.4040   30.469   7.2115   35.384   5.0572 -4.915808 8.808008 
1 1 1    7  -14   14 o   71.472   3.6667   69.753   3.5247   73.192   6.4307 -3.438881 7.333352 
1 1 1    7  -14   15 o   42.719   3.2523   46.446   3.5471   38.992   5.4523 7.453342 6.504570 
1 1 1    7  -14   16 o   63.949   3.5894   59.999   5.5584   67.899   4.5430 -7.899918 7.178765 
1 1 1    7  -14   17 o   31.665   5.1527   32.721   4.1416   30.608   9.4365 2.113379 10.30533 
1 1 1    7  -14   18 o   25.632   5.5449   27.033   7.9855   24.230   7.6950 2.803062 11.08972 
1 1 1    7  -14   19 o   46.203   5.1771   51.871   4.0317   40.535   9.5370 11.33554 10.35413 
1 1 1    7  -14   20 o   16.317   4.9533   15.307   6.9616   17.326   7.0483 -2.019020 9.906651 
1 1 1    7  -14   21 o   20.749   4.9175   24.171   5.6026   17.326   8.0831 6.845247 9.834913 
1 1 1    7  -13    0 o   18.034   3.7033   17.410   5.5576   18.658   4.8962 -1.247847 7.406674 
1 1 1    7  -13    1 o   28.013   2.7694   28.231   4.1506   27.795   3.6675 0.4356422 5.538750 
1 1 1    7  -13    2 o  113.424   3.5145  110.666   5.2245  116.182   4.7023 -5.516090 7.029037 
1 1 1    7  -13    3 o  116.982   3.9324  118.072   5.6002  115.893   5.5219 2.179382 7.864743 
1 1 1    7  -13    4 o  224.558   6.9597  226.320   9.9321  222.795   9.7521 3.524918 13.91939 
1 1 1    7  -13    5 o   56.189   2.2851   56.433   3.3042   55.945   3.1573 0.4883766 4.570178 
1 1 1    7  -13    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -13    7 o   92.314   4.0988  ?   ?    92.314   4.0988      ?      ? 
1 1 1    7  -13    8 o  100.858   3.4061  100.021   4.6674  101.696   4.9619 -1.675652 6.812151 
1 1 1    7  -13    9 o   47.278   2.5425   49.582   3.0147   44.974   4.0949 4.608135 5.084956 
1 1 1    7  -13   10 o   44.330   2.6398   54.777   3.3485   33.883   4.0818 20.89458 5.279568 
1 1 1    7  -13   11 o   44.329   2.7581   44.194   3.6267   44.463   4.1564 -0.2692680 5.516213 
1 1 1    7  -13   12 o   39.022   2.9746   40.970   3.6316   37.075   4.7121 3.895100 5.949155 
1 1 1    7  -13   13 o   31.650   3.8106   29.851   4.6252   33.449   6.0573 -3.598249 7.621200 
1 1 1    7  -13   14 o   45.685   3.8767   61.363   3.3308   30.006   7.0015 31.35761 7.753432 
1 1 1    7  -13   15 o   26.255   5.2585   26.462   7.7611   26.047   7.0975 0.4152489 10.51704 
1 1 1    7  -13   16 f   13.649   4.4256   15.239   6.8027   12.059   5.6628 3.179927 8.851231 
1 1 1    7  -13   17 o   31.021   4.3380   38.132   3.6742   23.910   7.8596 14.22184 8.676051 
1 1 1    7  -13   18 o   49.208   3.7199   53.185   5.3172   45.232   5.2037 7.953346 7.439837 
1 1 1    7  -13   19 o   35.121   4.2471   50.652   3.5563   19.589   7.7139 31.06295 8.494176 
1 1 1    7  -13   20 o   38.775   4.6602   42.065   6.4401   35.485   6.7377 6.579922 9.320466 
1 1 1    7  -13   21 o   18.233   4.7890   17.881   6.0230   18.585   7.4472 -0.7047119 9.577969 
1 1 1    7  -13   22 o   15.824   4.9334   15.792   7.1712   15.855   6.7771 -0.6207085E-01 9.866883 
1 1 1    7  -13   23 o   14.543   4.7596   16.793   7.4792   12.293   5.8886 4.500010 9.519133 
1 1 1    7  -12    0 o   88.213   2.9742   89.519   3.7517   86.906   4.6162 2.612587 5.948473 
1 1 1    7  -12    1 o  118.859   3.8639  117.104   5.7938  120.613   5.1137 -3.508743 7.727740 
1 1 1    7  -12    2 o   95.411   3.3070   95.537   4.6553   95.286   4.6981 0.2519913 6.613945 
1 1 1    7  -12    3 o   49.130   2.2466   48.635   3.3084   49.626   3.0404 -0.9916725 4.493215 
1 1 1    7  -12    4 o   72.159   2.7700   72.672   3.6239   71.646   4.1903 1.026299 5.539934 
1 1 1    7  -12    5 o   77.602   2.9623   78.511   3.9463   76.692   4.4189 1.818344 5.924503 
1 1 1    7  -12    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -12    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -12    8 o   14.263   3.8362   11.361   4.8336   17.165   5.9583 -5.804014 7.672363 
1 1 1    7  -12    9 o   18.640   3.2876   25.582   4.0051   11.698   5.2145 13.88486 6.575137 
1 1 1    7  -12   10 o  119.596   3.9562  118.888   5.5654  120.305   5.6244 -1.416489 7.912454 
1 1 1    7  -12   11 o  102.565   3.3710  100.920   4.8543  104.211   4.6788 -3.290550 6.742057 
1 1 1    7  -12   12 o   56.246   2.6377   53.278   3.7444   59.214   3.7162 -5.935654 5.275433 
1 1 1    7  -12   13 o   70.677   2.7929   69.108   3.8341   72.245   4.0622 -3.136459 5.585804 
1 1 1    7  -12   14 o   60.721   2.9580   67.319   3.2798   54.124   4.9236 13.19542 5.916028 
1 1 1    7  -12   15 o   44.272   2.9115   43.926   3.6673   44.618   4.5232 -0.6917572 5.823085 
1 1 1    7  -12   16 o   83.638   4.6771   82.321   6.0918   84.955   7.0986 -2.633469 9.354174 
1 1 1    7  -12   17 o   27.561   4.0895   32.194   4.0055   22.929   7.1311 9.265030 8.179006 
1 1 1    7  -12   18 o   45.684   3.9203   45.885   5.7447   45.483   5.3360 0.4018555 7.840549 
1 1 1    7  -12   19 o   35.726   4.1842   42.075   3.9627   29.378   7.3708 12.69674 8.368501 
1 1 1    7  -12   20 o   42.939   4.1686   41.508   6.4564   44.370   5.2750 -2.862396 8.337283 
1 1 1    7  -12   21 o   22.439   4.5514   25.132   5.5504   19.747   7.2149 5.385435 9.102816 
1 1 1    7  -12   22 o   17.546   5.2906   20.201   8.0717   14.890   6.8417 5.310374 10.58117 
1 1 1    7  -12   23 o   18.817   5.5495   16.722   7.4316   20.912   8.2437 -4.189898 11.09900 
1 1 1    7  -12   24 o   14.900   4.7278   15.475   6.8180   14.325   6.5515 1.149650 9.455522 
1 1 1    7  -11    0 o   98.472   3.3830  102.333   4.9126   94.610   4.6525 7.722878 6.766063 
1 1 1    7  -11    1 o  109.346   3.5724  110.635   4.7763  108.057   5.3136 2.577400 7.144762 
1 1 1    7  -11    2 o  110.255   3.6073  109.943   5.1640  110.567   5.0381 -0.6236954 7.214502 
1 1 1    7  -11    3 o  164.130   5.0336  161.786   7.0943  166.473   7.1427 -4.687836 10.06711 
1 1 1    7  -11    4 o   83.208   2.7733   83.392   4.1111   83.025   3.7234 0.3664627 5.546621 
1 1 1    7  -11    5 o  172.367   5.2236  172.181   7.2633  172.552   7.5094 -0.3706818 10.44728 
1 1 1    7  -11    6 o   86.637   2.5852   84.680   3.5699   88.594   3.7401 -3.914024 5.170378 
1 1 1    7  -11    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -11    8 o   39.802   2.4546   41.148   2.9294   38.456   3.9394 2.692432 4.909243 
1 1 1    7  -11    9 o  126.758   3.8880  127.212   5.5020  126.304   5.4948 0.9077072 7.775939 
1 1 1    7  -11   10 o   60.924   2.6416   60.509   3.5528   61.339   3.9104 -0.8299866 5.283297 
1 1 1    7  -11   11 o  142.240   4.6290  143.964   6.4600  140.516   6.6317 3.448517 9.258031 
1 1 1    7  -11   12 o  115.601   3.8770  114.337   5.2530  116.865   5.7037 -2.527580 7.754090 
1 1 1    7  -11   13 o   41.236   2.9706   38.435   4.0549   44.036   4.3423 -5.601013 5.941214 
1 1 1    7  -11   14 o   45.201   2.9054   49.238   3.5534   41.164   4.5978 8.073959 5.810890 
1 1 1    7  -11   15 o   84.202   3.5608   78.995   4.8845   89.409   5.1826 -10.41369 7.121674 
1 1 1    7  -11   16 o   99.610   2.9749   98.575   4.3538  100.645   4.0554 -2.070007 5.949898 
1 1 1    7  -11   17 o   18.666   5.0539   15.256   6.8616   22.076   7.4220 -6.819242 10.10776 
1 1 1    7  -11   18 o   40.676   3.9178   38.128   6.3423   43.224   4.6012 -5.095585 7.835593 
1 1 1    7  -11   19 o   44.112   4.4456   51.884   6.0860   36.341   6.4819 15.54301 8.891271 
1 1 1    7  -11   20 o   63.202   3.6826   62.877   5.3298   63.527   5.0832 -0.6499634 7.365160 
1 1 1    7  -11   21 o   26.159   4.4576   31.093   4.7270   21.226   7.5588 9.866751 8.915099 
1 1 1    7  -11   22 o   14.792   4.7450   15.561   7.0861   14.023   6.3124 1.538385 9.489958 
1 1 1    7  -11   23 o   18.222   5.3426   21.757   8.3051   14.688   6.7231 7.069695 10.68523 
1 1 1    7  -11   24 o   21.716   5.8137   19.313   8.0474   24.120   8.3927 -4.806524 11.62745 
1 1 1    7  -11   25 o   30.812   5.0382   29.285   5.3125   32.339   8.5623 -3.053829 10.07644 
1 1 1    7  -10    0 o  132.778   4.3040  131.635   6.5510  133.921   5.5841 -2.285004 8.608026 
1 1 1    7  -10    1 o  144.716   4.5025  144.816   7.1199  144.616   5.5133 0.2001190 9.004951 
1 1 1    7  -10    2 o  144.710   4.3254  141.581   6.1516  147.838   6.0823 -6.257263 8.650842 
1 1 1    7  -10    3 o   49.968   2.0759   50.478   3.2246   49.458   2.6153 1.019501 4.151850 
1 1 1    7  -10    4 o  213.294   7.2105  226.294   10.820  200.293   9.5334 26.00125 14.42106 
1 1 1    7  -10    5 o  152.406   4.5440  152.391   6.1683  152.421   6.6741 -0.2981567E-01 9.088039 
1 1 1    7  -10    6 o   19.005   3.1611   20.631   3.8427   17.380   5.0203 3.251404 6.322196 
1 1 1    7  -10    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7  -10    8 o  131.665   6.2087  ?   ?   131.665   6.2087      ?      ? 
1 1 1    7  -10    9 o  125.519   4.0603  126.318   5.9390  124.720   5.5384 1.598221 8.120661 
1 1 1    7  -10   10 o   58.006   2.4165   57.766   3.3584   58.245   3.4754 -0.4793205 4.832925 
1 1 1    7  -10   11 o  161.472   5.3463  165.966   7.3486  156.978   7.7672 8.988800 10.69259 
1 1 1    7  -10   12 o   71.815   2.7714   67.720   3.7955   75.909   4.0394 -8.189156 5.542748 
1 1 1    7  -10   13 o   94.410   3.2118   94.586   4.1809   94.235   4.8767 0.3510971 6.423562 
1 1 1    7  -10   14 o   32.693   3.8345   45.912   3.5870   19.474   6.7784 26.43807 7.668974 
1 1 1    7  -10   15 o   18.423   4.1277   21.548   5.4528   15.297   6.1984 6.250526 8.255449 
1 1 1    7  -10   16 o   77.034   3.4289   76.750   4.1266   77.317   5.4772 -0.5663300 6.857764 
1 1 1    7  -10   17 o   45.996   3.6547   57.800   3.4857   34.192   6.4247 23.60796 7.309348 
1 1 1    7  -10   18 o   65.061   2.9282   66.618   3.4998   63.505   4.6957 3.112717 5.856406 
1 1 1    7  -10   19 o   27.003   4.8727   37.692   7.0730   16.314   6.7043 21.37865 9.745500 
1 1 1    7  -10   20 o   50.220   3.2509   47.116   3.9028   53.324   5.2002 -6.208389 6.501852 
1 1 1    7  -10   21 o   34.876   4.0460   49.822   3.3268   19.930   7.3765 29.89211 8.091957 
1 1 1    7  -10   22 o   21.712   5.6504   21.565   8.2241   21.860   7.7507 -0.2948952 11.30083 
1 1 1    7  -10   23 f   19.585   5.5126   21.450   8.2230   17.720   7.3442 3.729877 11.02521 
1 1 1    7  -10   24 f   18.959   4.9270   16.025   6.2546   21.893   7.6146 -5.868319 9.854027 
1 1 1    7  -10   25 o   16.697   4.8438   14.100   5.7907   19.295   7.7664 -5.194236 9.687540 
1 1 1    7  -10   26 o   12.106   4.0148   10.736   5.0375   13.476   6.2529 -2.739926 8.029636 
1 1 1    7   -9    0 o  210.964   7.3907  213.054   10.349  208.874   10.554 4.179733 14.78143 
1 1 1    7   -9    1 o   83.302   2.7355   82.440   4.0365   84.164   3.6929 -1.724129 5.470915 
1 1 1    7   -9    2 o   41.269   1.8786   41.388   2.5288   41.150   2.7789 0.2377281 3.757255 
1 1 1    7   -9    3 o  116.061   3.4575  114.094   4.5083  118.029   5.2434 -3.935059 6.915009 
1 1 1    7   -9    4 o  234.986   8.5027  239.940   11.816  230.032   12.230 9.907944 17.00542 
1 1 1    7   -9    5 o  158.180   5.1501  158.469   7.7887  157.891   6.7403 0.5781708 10.30029 
1 1 1    7   -9    6 o   10.394   2.9432   9.2945   3.8949   11.493   4.4135 -2.198759 5.886376 
1 1 1    7   -9    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -9    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -9    9 o  165.117   5.3941  178.742   7.8257  151.492   7.4258 27.24974 10.78812 
1 1 1    7   -9   10 o   65.800   2.5079   69.150   3.3371   62.450   3.7445 6.699478 5.015746 
1 1 1    7   -9   11 o   98.818   3.1553  100.627   4.4331   97.010   4.4913 3.617653 6.310610 
1 1 1    7   -9   12 o   88.476   3.0387   87.593   4.0340   89.358   4.5455 -1.764793 6.077431 
1 1 1    7   -9   13 o   89.524   3.3734   87.500   4.4349   91.548   5.0843 -4.047913 6.746754 
1 1 1    7   -9   14 o  100.472   3.8421   99.783   4.7223  101.160   6.0618 -1.377380 7.684167 
1 1 1    7   -9   15 o   54.384   2.9326   63.724   3.3863   45.045   4.7888 18.67967 5.865124 
1 1 1    7   -9   16 o  122.068   4.6507  119.310   6.2060  124.826   6.9283 -5.515732 9.301371 
1 1 1    7   -9   17 o   49.463   3.0184   48.791   3.8144   50.134   4.6789 -1.343174 6.036711 
1 1 1    7   -9   18 o   37.170   3.4112   35.896   4.3538   38.444   5.2526 -2.548275 6.822398 
1 1 1    7   -9   19 o   96.175   4.3588   96.660   6.2750   95.691   6.0514 0.9682922 8.717507 
1 1 1    7   -9   20 o   52.426   2.9197   51.625   3.4522   53.227   4.7097 -1.601830 5.839399 
1 1 1    7   -9   21 o   34.799   4.9266   30.383   8.0724   39.216   5.6500 -8.832661 9.853274 
1 1 1    7   -9   22 f   47.748   3.9138   47.478   5.8896   48.019   5.1558 -0.5412941 7.827510 
1 1 1    7   -9   23 o   20.230   4.1296   26.839   5.3740   13.621   6.2718 13.21839 8.259264 
1 1 1    7   -9   24 o   13.821   4.3472   13.101   5.6748   14.540   6.5871 -1.438464 8.694450 
1 1 1    7   -9   25 o   23.364   4.8630   24.108   6.8210   22.620   6.9332 1.487631 9.726014 
1 1 1    7   -9   26 o   18.887   5.1886   21.687   7.0392   16.087   7.6247 5.599354 10.37725 
1 1 1    7   -8    0 o   96.790   3.1812   96.267   4.6774   97.313   4.3128 -1.045853 6.362306 
1 1 1    7   -8    1 o  150.329   4.4513  151.225   6.5955  149.434   5.9796 1.791245 8.902632 
1 1 1    7   -8    2 o   82.667   2.7729   84.860   4.2589   80.474   3.5520 4.386086 5.545747 
1 1 1    7   -8    3 o  226.765   7.5689  229.616   11.130  223.914   10.261 5.701904 15.13785 
1 1 1    7   -8    4 o  236.673   6.8459  248.903   9.9067  224.442   9.4510 24.46138 13.69175 
1 1 1    7   -8    5 o  239.271   7.6664  242.537   10.645  236.005   11.035 6.531967 15.33274 
1 1 1    7   -8    6 o   98.596   3.1614   99.162   4.4797   98.031   4.4621 1.131721 6.322845 
1 1 1    7   -8    7 o   33.595   2.0967   33.930   2.8464   33.259   3.0792 0.6708183 4.193303 
1 1 1    7   -8    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -8    9 f   51.462   2.2950   50.306   2.8899   52.618   3.5660 -2.311272 4.589964 
1 1 1    7   -8   10 o   61.090   2.5962   59.815   3.6175   62.365   3.7249 -2.549969 5.192410 
1 1 1    7   -8   11 o  106.740   3.4761  107.211   4.4772  106.270   5.3187 0.9403152 6.952286 
1 1 1    7   -8   12 o  132.990   4.1431  131.683   5.4802  134.297   6.2151 -2.613144 8.286121 
1 1 1    7   -8   13 o  167.883   6.0809  191.285   8.1116  144.481   9.0615 46.80385 12.16178 
1 1 1    7   -8   14 o   51.343   2.6815   49.442   3.6986   53.244   3.8836 -3.802372 5.363066 
1 1 1    7   -8   15 o   62.898   2.6996   60.780   3.7454   65.016   3.8888 -4.235394 5.399135 
1 1 1    7   -8   16 o   96.098   5.1549  137.640   4.8806   54.555   9.0815 83.08476 10.30986 
1 1 1    7   -8   17 o  117.753   4.5242  121.345   5.5148  114.160   7.1736 7.184982 9.048387 
1 1 1    7   -8   18 f   54.881   3.0135   54.637   3.4212   55.125   4.9618 -0.4875603 6.026933 
1 1 1    7   -8   19 o   70.155   3.0871   68.179   3.9031   72.131   4.7841 -3.951187 6.174246 
1 1 1    7   -8   20 o   56.677   3.8845   55.316   5.7652   58.037   5.2077 -2.721321 7.768979 
1 1 1    7   -8   21 o   31.942   4.9697   34.419   7.2162   29.464   6.8350 4.955664 9.939396 
1 1 1    7   -8   22 o   32.129   4.0794   46.712   3.6358   17.546   7.3038 29.16570 8.158731 
1 1 1    7   -8   23 o   43.268   3.6049   47.061   3.7581   39.474   6.1529 7.586655 7.209823 
1 1 1    7   -8   24 o   22.616   5.1737   22.131   7.0581   23.100   7.5666 -0.9688282 10.34748 
1 1 1    7   -8   25 o   14.690   4.7585   17.151   7.5546   12.230   5.7881 4.921145 9.517045 
1 1 1    7   -8   26 o   16.638   5.2196   20.598   8.6153   12.678   5.8952 7.919549 10.43915 
1 1 1    7   -8   27 o   22.394   6.0110   24.089   9.2037   20.700   7.7345 3.388872 12.02207 
1 1 1    7   -7    0 o   55.499   1.8915   54.377   2.6687   56.622   2.6812 -2.245819 3.782962 
1 1 1    7   -7    1 o   92.552   2.9708   94.147   3.6798   90.957   4.6650 3.190620 5.941636 
1 1 1    7   -7    2 o  245.223   6.5487  247.936   9.1918  242.511   9.3303 5.424652 13.09747 
1 1 1    7   -7    3 o  311.864   11.394  319.482   13.663  304.245   18.237 15.23669 22.78700 
1 1 1    7   -7    4 o  149.867   4.5243  146.924   6.5230  152.809   6.2712 -5.885498 9.048588 
1 1 1    7   -7    5 o  164.559   5.2424  171.088   6.7368  158.029   8.0340 13.05850 10.48473 
1 1 1    7   -7    6 o  102.723   3.1499  104.262   3.8909  101.185   4.9545 3.077080 6.299737 
1 1 1    7   -7    7 o   40.117   1.7592   40.674   2.4461   39.560   2.5291 1.114723 3.518488 
1 1 1    7   -7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -7    9 o  215.132   8.3800  ?   ?   215.132   8.3800      ?      ? 
1 1 1    7   -7   10 o  167.114   4.8337  172.674   6.7427  161.554   6.9278 11.12050 9.667408 
1 1 1    7   -7   11 o  157.813   5.1312  161.663   7.7868  153.962   6.6845 7.701218 10.26237 
1 1 1    7   -7   12 f  214.127   7.0690  216.246   10.600  212.008   9.3557 4.237976 14.13809 
1 1 1    7   -7   13 o   64.650   2.5463   62.713   3.3100   66.587   3.8702 -3.873199 5.092570 
1 1 1    7   -7   14 o   86.662   2.8991   84.189   3.7626   89.135   4.4115 -4.946243 5.798130 
1 1 1    7   -7   15 o   59.681   3.0173   70.614   3.3095   48.748   5.0462 21.86561 6.034667 
1 1 1    7   -7   16 o  135.443   5.1105  143.232   6.7618  127.652   7.6648 15.57997 10.22107 
1 1 1    7   -7   17 o  100.783   3.9950   98.407   5.1817  103.159   6.0821 -4.752205 7.990085 
1 1 1    7   -7   18 o   22.352   4.3382   24.288   5.4449   20.416   6.7551 3.872112 8.676321 
1 1 1    7   -7   19 o  100.819   3.7798  102.155   4.7469   99.484   5.8834 2.670868 7.559621 
1 1 1    7   -7   20 f   53.496   3.1383   52.943   3.8787   54.049   4.9347 -1.106258 6.276639 
1 1 1    7   -7   21 o   31.286   4.0519   43.067   3.5098   19.506   7.3043 23.56113 8.103822 
1 1 1    7   -7   22 o   58.906   3.8373   57.867   5.6630   59.944   5.1797 -2.076519 7.674564 
1 1 1    7   -7   23 o   28.024   5.4412   30.229   8.1580   25.820   7.2024 4.409220 10.88242 
1 1 1    7   -7   24 o   25.892   6.1677   23.190   8.3598   28.594   9.0706 -5.404005 12.33543 
1 1 1    7   -7   25 o   19.985   5.5157   20.099   8.1508   19.871   7.4333 0.2279339 11.03131 
1 1 1    7   -7   26 o   33.368   5.6823   31.921   9.3110   34.815   6.5160 -2.894028 11.36458 
1 1 1    7   -7   27 o   22.131   5.9271   24.716   9.2803   19.546   7.3756 5.170198 11.85426 
1 1 1    7   -7   28 o   18.423   5.5795   18.728   8.2464   18.117   7.5181 0.6111164 11.15910 
1 1 1    7   -6    0 o  144.457   4.2230  151.638   5.5717  137.277   6.3476 14.36119 8.446011 
1 1 1    7   -6    1 o   59.128   2.2179   58.147   3.2781   60.108   2.9883 -1.961807 4.435779 
1 1 1    7   -6    2 o  191.585   5.7408  192.040   8.9073  191.131   7.2448 0.9086609 11.48163 
1 1 1    7   -6    3 o  170.777   4.9966  167.775   7.4176  173.778   6.6963 -6.003220 9.993113 
1 1 1    7   -6    4 o  264.317   8.0663  271.384   12.515  257.251   10.180 14.13293 16.13259 
1 1 1    7   -6    5 o  209.250   6.8498  202.271   8.7191  216.230   10.567 -13.95830 13.69954 
1 1 1    7   -6    6 o  208.091   6.0296  216.326   8.4970  199.855   8.5572 16.47037 12.05923 
1 1 1    7   -6    7 o  168.258   5.9122  167.454   8.1606  169.062   8.5568 -1.608170 11.82430 
1 1 1    7   -6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -6    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -6   10 o  119.159   3.2678  117.760   4.7522  120.557   4.4867 -2.797050 6.535579 
1 1 1    7   -6   11 o  112.932   3.2822  113.204   4.3365  112.661   4.9281 0.5425797 6.564452 
1 1 1    7   -6   12 f   84.857   2.8514   85.658   3.8279   84.056   4.2273 1.602219 5.702858 
1 1 1    7   -6   13 o   86.779   3.0091   84.865   4.0733   88.692   4.4302 -3.827477 6.018166 
1 1 1    7   -6   14 o  153.944   6.9177  153.944   6.9177  ?   ?       ?      ? 
1 1 1    7   -6   15 o  153.260   5.2469  154.442   7.4818  152.079   7.3582 2.363342 10.49381 
1 1 1    7   -6   16 o  128.533   4.4578  130.008   5.6250  127.058   6.9171 2.949966 8.915528 
1 1 1    7   -6   17 o   67.743   2.9786   72.270   3.7890   63.217   4.5968 9.052402 5.957129 
1 1 1    7   -6   18 o  103.502   3.8543  100.696   4.9943  106.308   5.8719 -5.612244 7.708583 
1 1 1    7   -6   19 o   55.250   2.9625   55.245   3.4542   55.256   4.8140 -0.1084900E-01 5.925007 
1 1 1    7   -6   20 f   77.324   3.6079   76.181   4.1552   78.466   5.8992 -2.284988 7.215703 
1 1 1    7   -6   21 o   22.630   4.6483   18.802   6.4914   26.458   6.6550 -7.656687 9.296608 
1 1 1    7   -6   22 o   27.307   3.9419   36.952   3.8849   17.662   6.8602 19.29054 7.883827 
1 1 1    7   -6   23 o   48.021   3.0995   44.003   3.8568   52.039   4.8531 -8.036121 6.198955 
1 1 1    7   -6   24 o   12.628   4.0171   11.826   5.3188   13.431   6.0214 -1.605060 8.034108 
1 1 1    7   -6   25 o   30.489   4.4451   38.791   4.1386   22.188   7.8681 16.60214 8.890207 
1 1 1    7   -6   26 o   20.634   4.8485   21.846   6.2165   19.422   7.4422 2.424309 9.696924 
1 1 1    7   -6   27 o   21.441   5.0550   17.332   6.4280   25.549   7.8033 -8.216467 10.10995 
1 1 1    7   -6   28 f   24.426   5.6605   20.205   8.5342   28.648   7.4387 -8.442904 11.32108 
1 1 1    7   -6   29 o   18.081   5.4264   17.171   7.8357   18.992   7.5089 -1.820883 10.85277 
1 1 1    7   -5    0 o  445.300   16.703  ?   ?   445.300   16.703      ?      ? 
1 1 1    7   -5    1 o  216.788   6.1422  218.698   8.9565  214.879   8.4076 3.819794 12.28443 
1 1 1    7   -5    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -5    3 o  165.785   5.4043  165.533   8.2501  166.038   6.9829 -0.5052032 10.80855 
1 1 1    7   -5    4 o  153.634   5.0001  160.584   7.2316  146.684   6.9072 13.89967 10.00028 
1 1 1    7   -5    5 o  153.772   4.7930  159.615   6.4896  147.929   7.0552 11.68611 9.585933 
1 1 1    7   -5    6 o   87.299   2.8899   90.600   4.3614   83.997   3.7926 6.602936 5.779756 
1 1 1    7   -5    7 o  207.210   6.1531  206.580   9.2543  207.840   8.1117 -1.260208 12.30616 
1 1 1    7   -5    8 o  140.661   6.3752  140.661   6.3752  ?   ?       ?      ? 
1 1 1    7   -5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -5   10 o  188.139   5.0453  185.170   7.5309  191.108   6.7160 -5.938461 10.09056 
1 1 1    7   -5   11 o   58.459   2.1999   56.724   3.0231   60.193   3.1968 -3.469131 4.399882 
1 1 1    7   -5   12 o  160.094   4.4971  158.139   6.3792  162.049   6.3405 -3.910034 8.994227 
1 1 1    7   -5   13 o   74.501   2.5527   73.210   3.6516   75.793   3.5682 -2.582809 5.105492 
1 1 1    7   -5   14 o   78.667   4.6818  116.165   4.4700   41.169   8.2277 74.99522 9.363521 
1 1 1    7   -5   15 o  164.692   5.8858  169.008   8.1295  160.375   8.5136 8.633194 11.77161 
1 1 1    7   -5   16 o   94.883   3.2046   94.287   4.0775   95.479   4.9448 -1.191513 6.409101 
1 1 1    7   -5   17 o   15.078   4.0290   12.844   5.1866   17.311   6.1669 -4.466860 8.057999 
1 1 1    7   -5   18 o  106.301   3.9172  106.787   4.8619  105.815   6.1433 0.9721985 7.834356 
1 1 1    7   -5   19 o   28.782   3.8337   28.145   4.1670   29.418   6.4362 -1.273363 7.667367 
1 1 1    7   -5   20 o   17.800   4.1141   22.338   5.7074   13.262   5.9270 9.076580 8.228191 
1 1 1    7   -5   21 o   86.509   3.7294   92.046   4.5901   80.971   5.8792 11.07498 7.458808 
1 1 1    7   -5   22 o   60.829   3.1585   62.913   3.8771   58.745   4.9874 4.168194 6.317080 
1 1 1    7   -5   23 o   36.583   4.8356   48.583   6.0415   24.584   7.5519 23.99909 9.671124 
1 1 1    7   -5   24 o   67.928   3.8656   66.454   5.9690   69.401   4.9134 -2.947754 7.731146 
1 1 1    7   -5   25 o   41.229   4.4201   42.514   6.5714   39.944   5.9132 2.569839 8.840217 
1 1 1    7   -5   26 o   28.610   4.4695   32.043   4.8250   25.178   7.5249 6.864809 8.938984 
1 1 1    7   -5   27 o   18.159   4.9152   18.719   6.5888   17.600   7.2956 1.119539 9.830475 
1 1 1    7   -5   28 o   23.158   3.8638   34.040   5.0827   12.276   5.8208 21.76397 7.727636 
1 1 1    7   -5   29 o   14.584   4.5441   11.501   5.3272   17.666   7.3631 -6.164671 9.088167 
1 1 1    7   -4    0 o  383.108   14.998  ?   ?   383.108   14.998      ?      ? 
1 1 1    7   -4    1 o  381.346   12.435  383.535   15.736  379.156   19.259 4.379028 24.86984 
1 1 1    7   -4    2 o  328.055   11.435  ?   ?   328.055   11.435      ?      ? 
1 1 1    7   -4    3 o  387.497   11.401  388.532   16.178  386.463   16.070 2.069000 22.80239 
1 1 1    7   -4    4 o  246.410   9.8046  ?   ?   246.410   9.8046      ?      ? 
1 1 1    7   -4    5 o  133.049   4.1779  138.994   6.2811  127.104   5.5105 11.88981 8.355711 
1 1 1    7   -4    6 o  101.471   3.1659  104.927   4.4556   98.014   4.4988 6.913330 6.331766 
1 1 1    7   -4    7 o  308.097   15.303  308.097   15.303  ?   ?       ?      ? 
1 1 1    7   -4    8 o  114.266   3.9281  107.875   5.8001  120.657   5.2988 -12.78183 7.856119 
1 1 1    7   -4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -4   10 o  101.411   4.1033  ?   ?   101.411   4.1033      ?      ? 
1 1 1    7   -4   11 o   32.176   2.7379   34.914   3.9545   29.439   3.7877 5.475037 5.475860 
1 1 1    7   -4   12 o   55.822   2.3936   61.452   3.4582   50.192   3.3102 11.26088 4.787141 
1 1 1    7   -4   13 o   43.837   2.0352   44.704   2.7817   42.970   2.9714 1.734047 4.070324 
1 1 1    7   -4   14 o  129.070   3.7732  130.297   5.0595  127.842   5.5990 2.454987 7.546337 
1 1 1    7   -4   15 f   38.017   2.6907   40.733   3.8670   35.301   3.7424 5.432121 5.381348 
1 1 1    7   -4   16 o   87.401   2.8265   85.651   3.7349   89.151   4.2434 -3.500076 5.652980 
1 1 1    7   -4   17 f   50.502   2.5946   50.737   3.5271   50.266   3.8061 0.4714661 5.189143 
1 1 1    7   -4   18 o   68.361   2.8666   66.481   3.9886   70.241   4.1182 -3.760254 5.733146 
1 1 1    7   -4   19 o   63.753   2.8418   63.292   3.7536   64.214   4.2678 -0.9219551 5.683643 
1 1 1    7   -4   20 o   16.781   4.0624   11.050   5.0364   22.511   6.3755 -11.46027 8.124866 
1 1 1    7   -4   21 o   67.826   3.2063   64.373   4.5246   71.279   4.5441 -6.906509 6.412506 
1 1 1    7   -4   22 o   76.933   3.5340   76.539   4.5464   77.327   5.4118 -0.7871552 7.068043 
1 1 1    7   -4   23 o   28.158   4.2874   29.839   5.4085   26.476   6.6538 3.362482 8.574723 
1 1 1    7   -4   24 o   43.134   4.1671   56.769   4.0723   29.499   7.2714 27.27010 8.334111 
1 1 1    7   -4   25 o   20.561   4.8407   19.140   6.1671   21.981   7.4631 -2.841566 9.681435 
1 1 1    7   -4   26 o   36.337   4.9530   34.754   7.9445   37.919   5.9172 -3.164257 9.906027 
1 1 1    7   -4   27 o   35.674   5.1348   32.280   8.4310   39.068   5.8638 -6.787998 10.26964 
1 1 1    7   -4   28 o   34.532   4.4504   31.830   6.7089   37.235   5.8494 -5.404383 8.900826 
1 1 1    7   -4   29 o   35.643   5.2595   36.864   6.1104   34.423   8.5622 2.440647 10.51894 
1 1 1    7   -4   30 o   14.161   4.4116   14.807   6.3029   13.516   6.1744 1.290379 8.823236 
1 1 1    7   -3    0 o  195.512   5.5662  195.776   8.0124  195.249   7.7286 0.5260620 11.13239 
1 1 1    7   -3    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -3    2 o   62.645   2.4228   68.870   2.8752   56.419   3.9004 12.45111 4.845590 
1 1 1    7   -3    3 o  313.872   11.984  ?   ?   313.872   11.984      ?      ? 
1 1 1    7   -3    4 o  226.395   8.5249  ?   ?   226.395   8.5249      ?      ? 
1 1 1    7   -3    5 o  340.687   13.314  340.687   13.314  ?   ?       ?      ? 
1 1 1    7   -3    6 o  185.623   6.0206  191.462   9.2004  179.783   7.7680 11.67886 12.04117 
1 1 1    7   -3    7 o  290.578   9.2184  289.612   14.588  291.545   11.274 -1.932770 18.43670 
1 1 1    7   -3    8 o  227.208   10.761  227.208   10.761  ?   ?       ?      ? 
1 1 1    7   -3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -3   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -3   11 o  137.125   4.0258  137.909   5.8297  136.341   5.5536 1.568451 8.051566 
1 1 1    7   -3   12 o   58.335   1.8927   58.823   2.5618   57.847   2.7867 0.9762077 3.785318 
1 1 1    7   -3   13 o  272.855   7.9510  283.907   11.812  261.804   10.647 22.10358 15.90209 
1 1 1    7   -3   14 o  123.563   3.6803  122.280   5.1024  124.846   5.3051 -2.566544 7.360620 
1 1 1    7   -3   15 o   55.099   2.3740   52.190   3.4251   58.007   3.2881 -5.816811 4.747932 
1 1 1    7   -3   16 o  121.216   3.8080  121.659   5.2015  120.773   5.5631 0.8852234 7.616008 
1 1 1    7   -3   17 o   96.655   3.2187   96.532   5.0157   96.778   4.0352 -0.2459717 6.437357 
1 1 1    7   -3   18 o   76.907   2.9086   77.081   4.1988   76.733   4.0262 0.3480988 5.817181 
1 1 1    7   -3   19 o   65.798   2.9627   66.570   3.8714   65.025   4.4859 1.544502 5.925407 
1 1 1    7   -3   20 o   16.226   4.2749   15.771   5.8894   16.682   6.1981 -0.9106588 8.549884 
1 1 1    7   -3   21 o   75.080   3.4505   61.699   4.6479   88.461   5.1011 -26.76218 6.901059 
1 1 1    7   -3   22 o   44.954   3.2342   34.198   4.8567   55.710   4.2723 -21.51192 6.468402 
1 1 1    7   -3   23 o   50.455   3.1475   51.451   3.9802   49.458   4.8770 1.992790 6.295025 
1 1 1    7   -3   24 o   16.519   4.8765   15.116   6.9107   17.923   6.8820 -2.806689 9.752907 
1 1 1    7   -3   25 o   35.921   4.9041   45.850   6.0548   25.993   7.7162 19.85735 9.808187 
1 1 1    7   -3   26 o   71.693   3.8903   74.146   4.0366   69.240   6.6517 4.906151 7.780643 
1 1 1    7   -3   27 o   16.504   4.6698   15.668   6.1762   17.340   7.0058 -1.672317 9.339500 
1 1 1    7   -3   28 o   24.771   4.8371   18.075   6.5795   31.468   7.0921 -13.39279 9.674110 
1 1 1    7   -3   29 f   40.250   5.4897   36.214   9.5367   44.286   5.4405 -8.072212 10.97939 
1 1 1    7   -3   30 o   18.468   4.9474   19.756   6.9929   17.179   7.0003 2.577166 9.894722 
1 1 1    7   -3   31 f   17.783   4.8835   18.591   6.6547   16.975   7.1491 1.615417 9.767039 
1 1 1    7   -2    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -2    1 f  200.159   9.1627  200.159   9.1627  ?   ?       ?      ? 
1 1 1    7   -2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -2    3 o  221.905   8.4271  221.905   8.4271  ?   ?       ?      ? 
1 1 1    7   -2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -2    5 o  319.596   12.632  319.596   12.632  ?   ?       ?      ? 
1 1 1    7   -2    6 o   31.080   1.9254   34.029   2.6191   28.131   2.8230 5.897896 3.850797 
1 1 1    7   -2    7 o  202.392   5.6700  202.671   8.2063  202.113   7.8265 0.5585175 11.34004 
1 1 1    7   -2    8 o  173.044   5.3310  174.559   7.4613  171.530   7.6163 3.028961 10.66203 
1 1 1    7   -2    9 o  125.800   3.8457  125.241   5.4868  126.358   5.3900 -1.116287 7.691377 
1 1 1    7   -2   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -2   11 o  195.970   5.2647  202.600   7.4504  189.340   7.4404 13.25995 10.52942 
1 1 1    7   -2   12 o  116.740   3.1026  104.797   4.7857  128.684   3.9498 -23.88632 6.205138 
1 1 1    7   -2   13 o   79.206   2.5382   91.223   3.0664   67.189   4.0457 24.03420 5.076463 
1 1 1    7   -2   14 o   47.265   2.0272   42.575   2.9237   51.956   2.8089 -9.381088 4.054381 
1 1 1    7   -2   15 o   34.587   2.3679   36.348   2.9296   32.825   3.7210 3.522606 4.735853 
1 1 1    7   -2   16 o   91.263   2.6976   92.378   3.7310   90.147   3.8971 2.231033 5.395140 
1 1 1    7   -2   17 o   98.075   3.4160   97.501   4.9641   98.649   4.6940 -1.147507 6.831943 
1 1 1    7   -2   18 o   97.545   4.0057   64.676   5.8397  130.415   5.4847 -65.73834 8.011472 
1 1 1    7   -2   19 o  127.880   4.3979   93.936   7.2136  161.824   5.0329 -67.88856 8.795773 
1 1 1    7   -2   20 f   57.289   3.1672   37.665   4.7492   76.912   4.1916 -39.24749 6.334390 
1 1 1    7   -2   21 o   14.343   4.1797   11.780   5.1698   16.906   6.5691 -5.125939 8.359390 
1 1 1    7   -2   22 o  121.547   5.6540  126.948   6.1560  116.145   9.4854 10.80331 11.30792 
1 1 1    7   -2   23 o   34.578   3.7135   36.525   4.0562   32.631   6.2215 3.894333 7.426922 
1 1 1    7   -2   24 o   14.904   4.1761   17.223   6.0593   12.585   5.7484 4.638224 8.352182 
1 1 1    7   -2   25 o   35.567   3.9495   37.040   4.2519   34.094   6.6570 2.945728 7.898978 
1 1 1    7   -2   26 o   15.788   4.6327   15.233   6.1236   16.342   6.9532 -1.109107 9.265329 
1 1 1    7   -2   27 o   39.225   4.6999   44.833   6.4883   33.616   6.8013 11.21744 9.399794 
1 1 1    7   -2   28 o   27.805   4.5933   33.314   4.7255   22.295   7.8781 11.01916 9.186646 
1 1 1    7   -2   29 o   15.150   4.4637   16.072   6.3154   14.228   6.3098 1.844672 8.927337 
1 1 1    7   -2   30 o   17.361   5.2300   17.440   7.6255   17.282   7.1600 0.1574821 10.46009 
1 1 1    7   -2   31 o   18.947   4.9292   21.524   6.8234   16.369   7.1154 5.154783 9.858334 
1 1 1    7   -1    0 o  284.551   8.2928  281.484   11.976  287.619   11.475 -6.134583 16.58550 
1 1 1    7   -1    1 o  179.686   7.6939  ?   ?   179.686   7.6939      ?      ? 
1 1 1    7   -1    2 o  277.770   6.9754  269.820   9.6337  285.720   10.090 -15.89948 13.95071 
1 1 1    7   -1    3 o  289.857   10.310  289.857   10.310  ?   ?       ?      ? 
1 1 1    7   -1    4 o  208.637   5.9602  207.974   8.6822  209.300   8.1679 -1.326035 11.92037 
1 1 1    7   -1    5 o  316.525   12.396  316.525   12.396  ?   ?       ?      ? 
1 1 1    7   -1    6 o  471.457   17.299  471.457   17.299  ?   ?       ?      ? 
1 1 1    7   -1    7 o  298.933   9.1579  293.834   14.394  304.031   11.326 -10.19730 18.31577 
1 1 1    7   -1    8 o  393.514   11.023  393.120   16.296  393.909   14.847 -0.7897034 22.04536 
1 1 1    7   -1    9 o  116.901   3.8462  123.245   5.4427  110.556   5.4360 12.68888 7.692346 
1 1 1    7   -1   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   -1   11 o   36.649   2.6404  ?   ?    36.649   2.6404      ?      ? 
1 1 1    7   -1   12 o  127.061   3.5075  104.938   5.6126  149.184   4.2081 -44.24635 7.014977 
1 1 1    7   -1   13 o   70.766   2.2355   68.115   3.1004   73.416   3.2213 -5.301048 4.470951 
1 1 1    7   -1   14 o  205.781   6.5704  210.000   10.601  201.563   7.7653 8.436798 13.14070 
1 1 1    7   -1   15 o   46.742   2.3811   33.525   3.6454   59.959   3.0644 -26.43440 4.762278 
1 1 1    7   -1   16 o  109.531   4.7110  109.531   4.7110  ?   ?       ?      ? 
1 1 1    7   -1   17 o  110.017   3.4956  109.179   4.8616  110.855   5.0241 -1.675835 6.991158 
1 1 1    7   -1   18 o  139.096   4.4183  134.394   6.4667  143.798   6.0221 -9.404266 8.836502 
1 1 1    7   -1   19 o   99.717   3.6611   94.416   4.9783  105.018   5.3696 -10.60164 7.322269 
1 1 1    7   -1   20 o   67.120   4.2238   67.120   4.2238  ?   ?       ?      ? 
1 1 1    7   -1   21 o   20.025   5.9984   20.025   5.9984  ?   ?       ?      ? 
1 1 1    7   -1   22 o  119.173   4.6308  123.674   5.9883  114.672   7.0654 9.002403 9.261683 
1 1 1    7   -1   23 o   51.559   3.1412   48.862   4.0547   54.257   4.7989 -5.394020 6.282486 
1 1 1    7   -1   24 o   26.897   4.4297   21.233   6.4262   32.561   6.0987 -11.32752 8.859430 
1 1 1    7   -1   25 o   29.004   5.6883   29.004   5.6883  ?   ?       ?      ? 
1 1 1    7   -1   26 o   26.513   4.7000   23.155   5.9979   29.871   7.2378 -6.715717 9.400037 
1 1 1    7   -1   27 o   40.471   3.6868   43.447   4.2413   37.496   6.0316 5.950890 7.373511 
1 1 1    7   -1   28 o   20.639   4.2498   12.942   5.6662   28.336   6.3355 -15.39364 8.499669 
1 1 1    7   -1   29 o   30.762   4.5097   28.194   5.4617   33.330   7.1776 -5.136269 9.019346 
1 1 1    7   -1   30 o   14.703   4.4637   12.880   5.7354   16.526   6.8414 -3.646507 8.927422 
1 1 1    7   -1   31 o   20.280   5.3829   18.278   7.9281   22.282   7.2834 -4.004900 10.76586 
1 1 1    7   -1   32 o   27.828   5.0958   27.387   6.4120   28.270   7.9217 -0.8834381 10.19151 
1 1 1    7    0    0 o  219.347   8.4522  219.347   8.4522  ?   ?       ?      ? 
1 1 1    7    0    1 o  230.771   10.624  230.771   10.624  ?   ?       ?      ? 
1 1 1    7    0    2 f  292.463   12.458  292.463   12.458  ?   ?       ?      ? 
1 1 1    7    0    3 o  437.591   16.846  437.591   16.846  ?   ?       ?      ? 
1 1 1    7    0    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    5 o  397.011   21.449  397.011   21.449  ?   ?       ?      ? 
1 1 1    7    0    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0    7 f  471.124   19.998  471.124   19.998  ?   ?       ?      ? 
1 1 1    7    0    8 o  282.870   11.571  282.870   11.571  ?   ?       ?      ? 
1 1 1    7    0    9 o  122.540   3.9983  132.050   5.6528  113.029   5.6562 19.02100 7.996648 
1 1 1    7    0   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   12 o   43.713   1.9108   43.241   2.7098   44.185   2.6947 -0.9444885 3.821529 
1 1 1    7    0   13 o   94.150   2.7545   95.842   3.8280   92.459   3.9618 3.383133 5.509048 
1 1 1    7    0   14 o   70.601   2.2096   72.278   3.0892   68.923   3.1600 3.354950 4.419122 
1 1 1    7    0   15 o  105.796   2.9571  108.832   4.0584  102.759   4.3020 6.072639 5.914200 
1 1 1    7    0   16 o   52.831   2.1531   59.195   2.6943   46.466   3.3591 12.72924 4.306130 
1 1 1    7    0   17 o  162.385   5.0886  170.980   6.2117  153.789   8.0616 17.19051 10.17721 
1 1 1    7    0   18 o   53.650   2.3660   52.999   3.1882   54.301   3.4966 -1.302326 4.731905 
1 1 1    7    0   19 f   74.941   2.9809   73.965   3.9973   75.917   4.4233 -1.951813 5.961896 
1 1 1    7    0   20 o   56.606   2.6508   53.584   3.5884   59.627   3.9027 -6.043392 5.301669 
1 1 1    7    0   21 o   88.272   4.2007   58.336   5.9336  118.208   5.9477 -59.87205 8.401343 
1 1 1    7    0   22 o  118.331   4.7566  121.118   6.0524  115.544   7.3397 5.575035 9.513277 
1 1 1    7    0   23 o   33.237   3.6046   30.536   4.5597   35.939   5.5842 -5.402363 7.209291 
1 1 1    7    0   24 o   27.400   4.0055   17.451   6.1249   37.350   5.1635 -19.89910 8.010962 
1 1 1    7    0   25 o  113.261   3.6482  111.926   5.8025  114.596   4.4237 -2.670731 7.296471 
1 1 1    7    0   26 o   18.563   4.5976   21.460   6.4128   15.667   6.5900 5.792848 9.195250 
1 1 1    7    0   27 o   27.287   4.6909   20.087   6.6352   34.487   6.6327 -14.40004 9.381854 
1 1 1    7    0   28 o   62.295   3.1090   60.672   3.9616   63.918   4.7927 -3.246708 6.218074 
1 1 1    7    0   29 o   24.200   4.6280   16.707   6.3102   31.693   6.7717 -14.98595 9.256092 
1 1 1    7    0   30 o   15.866   4.3164   18.882   6.3369   12.849   5.8626 6.033500 8.632867 
1 1 1    7    0   31 o   19.504   4.7277   15.383   6.1509   23.625   7.1812 -8.242329 9.455393 
1 1 1    7    0   32 o   22.156   5.1524   24.461   6.7798   19.851   7.7604 4.610247 10.30486 
1 1 1    7    1    0 o  233.602   8.9432  233.602   8.9432  ?   ?       ?      ? 
1 1 1    7    1    1 o  143.476   5.2278  143.476   5.2278  ?   ?       ?      ? 
1 1 1    7    1    2 o  228.427   8.1498  228.427   8.1498  ?   ?       ?      ? 
1 1 1    7    1    3 f  240.448   11.412  ?   ?   240.448   11.412      ?      ? 
1 1 1    7    1    4 o   75.250   2.4087   81.403   3.1731   69.098   3.6247 12.30483 4.817365 
1 1 1    7    1    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    6 o  290.584   14.838  ?   ?   290.584   14.838      ?      ? 
1 1 1    7    1    7 o   62.793   2.1198   67.285   2.8583   58.301   3.1312 8.984444 4.239607 
1 1 1    7    1    8 o  316.449   15.254  316.449   15.254  ?   ?       ?      ? 
1 1 1    7    1    9 o   88.195   5.0990   36.376   9.1426  140.014   4.5179 -103.6380 10.19794 
1 1 1    7    1   10 o   79.045   2.6213   77.243   3.5788   80.847   3.8310 -3.603767 5.242558 
1 1 1    7    1   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   12 o  115.550   3.5213  115.728   5.4306  115.372   4.4842 0.3564987 7.042696 
1 1 1    7    1   13 o   41.402   2.5488   41.625   4.0968   41.179   3.0335 0.4455528 5.097590 
1 1 1    7    1   14 o   62.399   2.4118   62.094   3.4125   62.705   3.4091 -0.6111221 4.823545 
1 1 1    7    1   15 o   53.608   2.2165   54.094   3.1837   53.123   3.0847 0.9706573 4.433025 
1 1 1    7    1   16 o   96.056   2.8781   97.352   4.2514   94.759   3.8806 2.592499 5.756157 
1 1 1    7    1   17 o   61.819   2.2975   63.062   3.1226   60.575   3.3708 2.486824 4.594934 
1 1 1    7    1   18 o   94.243   3.0076   86.786   4.3124  101.700   4.1936 -14.91446 6.015232 
1 1 1    7    1   19 o   70.268   2.7118   72.231   4.3705   68.306   3.2115 3.925270 5.423564 
1 1 1    7    1   20 o   78.025   3.0825   79.731   4.0326   76.319   4.6632 3.411667 6.164999 
1 1 1    7    1   21 f  115.732   3.9580  106.328   5.2674  125.136   5.9091 -18.80773 7.916014 
1 1 1    7    1   22 o  190.614   7.0806  190.950   9.9393  190.278   10.087 0.6716156 14.16115 
1 1 1    7    1   23 o   77.169   4.5840   77.169   4.5840  ?   ?       ?      ? 
1 1 1    7    1   24 o   43.793   4.1128   17.612   6.5903   69.973   4.9223 -52.36176 8.225616 
1 1 1    7    1   25 o   74.923   3.4327   75.796   4.0953   74.051   5.5103 1.744637 6.865469 
1 1 1    7    1   26 o   25.132   6.1172   25.132   6.1172  ?   ?       ?      ? 
1 1 1    7    1   27 o   17.354   4.6111   16.916   6.0972   17.793   6.9189 -0.8775272 9.222101 
1 1 1    7    1   28 o   39.834   3.9867   19.687   6.7548   59.982   4.2364 -40.29568 7.973391 
1 1 1    7    1   29 o   22.838   4.9626   21.564   6.7048   24.113   7.3181 -2.548935 9.925144 
1 1 1    7    1   30 o   14.971   4.4385   12.895   5.6288   17.047   6.8644 -4.152180 8.877067 
1 1 1    7    1   31 o   17.250   4.8349   15.794   6.3329   18.706   7.3074 -2.911808 9.669714 
1 1 1    7    1   32 o   14.046   4.4130   11.787   5.4203   16.306   6.9654 -4.519280 8.825914 
1 1 1    7    2    0 o  239.101   6.9123  243.572   9.4204  234.629   10.118 8.943649 13.82464 
1 1 1    7    2    1 o   39.862   1.2375   38.524   1.7462   41.199   1.7540 -2.674236 2.475000 
1 1 1    7    2    2 o  107.642   3.2783  128.842   3.7568   86.442   5.3736 42.40031 6.556615 
1 1 1    7    2    3 o   65.591   2.2350   60.748   3.4968   70.434   2.7846 -9.685650 4.470072 
1 1 1    7    2    4 o  133.169   3.7651  133.353   5.3317  132.986   5.3175 0.3673096 7.530157 
1 1 1    7    2    5 o   66.384   2.3191   66.957   3.1227   65.812   3.4295 1.144852 4.638249 
1 1 1    7    2    6 o   56.859   2.5947   56.859   2.5947  ?   ?       ?      ? 
1 1 1    7    2    7 o   50.964   4.4306   50.964   4.4306  ?   ?       ?      ? 
1 1 1    7    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   10 o  207.105   9.1014  207.105   9.1014  ?   ?       ?      ? 
1 1 1    7    2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   12 o  269.773   9.6243  ?   ?   269.773   9.6243      ?      ? 
1 1 1    7    2   13 o   45.373   2.0634   45.432   2.8524   45.313   2.9822 0.1186256 4.126709 
1 1 1    7    2   14 o   24.886   2.7274   17.006   4.5781   32.766   2.9657 -15.76027 5.454800 
1 1 1    7    2   15 f  182.496   4.8840  182.184   7.0767  182.808   6.7329 -0.6237488 9.767903 
1 1 1    7    2   16 o  199.015   5.2789  198.024   7.5029  200.006   7.4279 -1.981903 10.55779 
1 1 1    7    2   17 o   78.553   2.8454   63.494   4.7422   93.611   3.1460 -30.11637 5.690834 
1 1 1    7    2   18 o  121.549   3.8187  127.264   5.1458  115.834   5.6435 11.42970 7.637343 
1 1 1    7    2   19 o   50.486   2.4613   52.375   3.2229   48.597   3.7209 3.778049 4.922578 
1 1 1    7    2   20 o  105.254   6.9737   30.127   11.826  180.380   7.3936 -150.2526 13.94740 
1 1 1    7    2   21 f   52.849   2.7233   52.807   3.3681   52.891   4.2803 -0.8400345E-01 5.446548 
1 1 1    7    2   22 o   19.474   6.0706   19.474   6.0706  ?   ?       ?      ? 
1 1 1    7    2   23 o   30.289   3.0194   35.254   4.3333   25.324   4.2058 9.930351 6.038727 
1 1 1    7    2   24 o   32.350   3.7158   12.783   5.5139   51.918   4.9826 -39.13519 7.431642 
1 1 1    7    2   25 o   30.817   4.0486   28.791   5.1865   32.843   6.2181 -4.052338 8.097160 
1 1 1    7    2   26 o   78.988   4.7410   78.988   4.7410  ?   ?       ?      ? 
1 1 1    7    2   27 o   26.292   4.9570   25.682   5.9641   26.902   7.9193 -1.220459 9.913914 
1 1 1    7    2   28 o   31.042   4.1942   32.794   4.9510   29.289   6.7714 3.504980 8.388322 
1 1 1    7    2   29 o   45.212   4.2891   24.472   7.3370   65.953   4.4447 -41.48100 8.578280 
1 1 1    7    2   30 o   32.231   4.4608   35.039   4.7613   29.424   7.5449 5.615150 8.921634 
1 1 1    7    2   31 o   17.505   4.7718   12.399   5.4925   22.611   7.8048 -10.21212 9.543690 
1 1 1    7    2   32 f   16.153   4.3911   19.013   6.3523   13.293   6.0642 5.720786 8.782194 
1 1 1    7    2   33 o   21.168   5.3496   19.960   6.8129   22.376   8.2497 -2.415791 10.69927 
1 1 1    7    3    0 o   91.549   2.5489   90.717   3.5425   92.380   3.6657 -1.663315 5.097737 
1 1 1    7    3    1 o   53.380   2.1535   35.700   3.2338   71.059   2.8447 -35.35844 4.306904 
1 1 1    7    3    2 o  126.804   3.7069  132.810   4.8985  120.798   5.5650 12.01158 7.413823 
1 1 1    7    3    3 o  122.515   3.6518  128.358   4.4821  116.673   5.7666 11.68475 7.303647 
1 1 1    7    3    4 o  125.451   3.7306  121.678   5.0839  129.225   5.4611 -7.546257 7.461209 
1 1 1    7    3    5 o   71.638   2.7563   70.276   3.3531   73.000   4.3756 -2.724800 5.512641 
1 1 1    7    3    6 o  185.097   7.3994  ?   ?   185.097   7.3994      ?      ? 
1 1 1    7    3    7 o  193.128   6.3673  197.763   9.9764  188.492   7.9145 9.270447 12.73453 
1 1 1    7    3    8 o  280.388   9.8863  280.886   13.883  279.889   14.079 0.9966431 19.77270 
1 1 1    7    3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   10 o   87.652   5.7472   87.652   5.7472  ?   ?       ?      ? 
1 1 1    7    3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   13 o   96.271   5.9033   28.764   10.864  163.777   4.6233 -135.0131 11.80668 
1 1 1    7    3   14 o   91.233   2.7796   88.647   4.0893   93.819   3.7660 -5.172195 5.559251 
1 1 1    7    3   15 o   77.591   4.8807   26.592   8.8708  128.590   4.0735 -101.9984 9.761341 
1 1 1    7    3   16 o   92.930   2.9536   94.724   4.3161   91.136   4.0332 3.588524 5.907257 
1 1 1    7    3   17 o   89.909   5.5274   28.335   10.256  151.484   4.1258 -123.1487 11.05490 
1 1 1    7    3   18 o   97.429   2.9626   98.447   4.0727   96.411   4.3037 2.035866 5.925230 
1 1 1    7    3   19 o   35.536   3.1809   14.574   5.5193   56.498   3.1638 -41.92311 6.361803 
1 1 1    7    3   20 o   42.662   2.7715   39.446   3.9004   45.878   3.9386 -6.431694 5.543071 
1 1 1    7    3   21 o   36.236   2.9575   37.397   3.6192   35.074   4.6786 2.322937 5.915092 
1 1 1    7    3   22 o   42.250   3.2716   27.008   5.8057   57.492   3.0180 -30.48389 6.543224 
1 1 1    7    3   23 o   74.956   3.3014   74.666   4.3024   75.246   5.0086 -0.5804062 6.602784 
1 1 1    7    3   24 o   18.762   6.4862   18.762   6.4862  ?   ?       ?      ? 
1 1 1    7    3   25 o   15.182   4.2362   13.009   5.7200   17.356   6.2501 -4.347967 8.472420 
1 1 1    7    3   26 o   38.571   3.2640   36.520   4.3726   40.622   4.8472 -4.101784 6.527956 
1 1 1    7    3   27 o   25.864   3.8505   12.139   5.4995   39.589   5.3907 -27.45035 7.700932 
1 1 1    7    3   28 o   82.370   4.0524   85.249   5.1142   79.492   6.2875 5.757072 8.104800 
1 1 1    7    3   29 o   16.554   4.6589   14.972   6.0454   18.136   7.0904 -3.164254 9.317741 
1 1 1    7    3   30 o   33.705   3.8717   15.759   6.1856   51.651   4.6581 -35.89185 7.743381 
1 1 1    7    3   31 o   19.505   4.9377   14.912   6.1123   24.098   7.7565 -9.185455 9.875434 
1 1 1    7    3   32 o   40.300   3.9431   40.379   4.7779   40.221   6.2739 0.1579437 7.886107 
1 1 1    7    3   33 o   13.702   4.2581   11.184   5.1306   16.221   6.7972 -5.037003 8.516129 
1 1 1    7    4    0 o   59.336   2.6408   59.336   2.6408  ?   ?       ?      ? 
1 1 1    7    4    1 o  109.183   3.1315  125.864   3.7836   92.503   4.9910 33.36063 6.263056 
1 1 1    7    4    2 o   83.559   4.2466   40.458   7.8666  126.660   3.2018 -86.20160 8.493210 
1 1 1    7    4    3 o  217.627   6.0520  217.925   7.8476  217.329   9.2153 0.5953827 12.10404 
1 1 1    7    4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4    5 o   83.309   4.3195  ?   ?    83.309   4.3195      ?      ? 
1 1 1    7    4    6 o   34.274   1.6650   32.644   2.2964   35.903   2.4117 -3.259254 3.330076 
1 1 1    7    4    7 o  438.539   19.928  438.539   19.928  ?   ?       ?      ? 
1 1 1    7    4    8 o   65.334   3.7921  ?   ?    65.334   3.7921      ?      ? 
1 1 1    7    4    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   10 o  125.119   3.8597  136.026   4.6837  114.213   6.1360 21.81332 7.719324 
1 1 1    7    4   11 o   72.314   3.7801   40.765   5.9322  103.862   4.6866 -63.09705 7.560128 
1 1 1    7    4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   13 o  142.289   3.9015  140.909   5.6265  143.669   5.4063 -2.760025 7.802976 
1 1 1    7    4   14 o   18.443   2.9108   12.718   4.6669   24.167   3.4802 -11.44866 5.821674 
1 1 1    7    4   15 o   64.267   2.2069   61.786   3.0501   66.748   3.1903 -4.961639 4.413738 
1 1 1    7    4   16 o   68.405   2.4451   69.970   3.4918   66.840   3.4236 3.129601 4.890162 
1 1 1    7    4   17 o   36.470   2.6392   10.545   4.6858   62.394   2.4298 -51.84862 5.278327 
1 1 1    7    4   18 o  101.516   3.6234   76.016   5.6526  127.015   4.5349 -50.99852 7.246850 
1 1 1    7    4   19 o  127.734   3.9193  127.769   5.3414  127.700   5.7369 0.6912231E-01 7.838549 
1 1 1    7    4   20 o  221.822   7.3702  229.532   9.9234  214.112   10.900 15.42044 14.74030 
1 1 1    7    4   21 o   70.836   5.0198   27.981   8.4176  113.690   5.4716 -85.70912 10.03961 
1 1 1    7    4   22 o   55.725   2.6842   54.354   3.4084   57.096   4.1476 -2.741661 5.368458 
1 1 1    7    4   23 o   67.371   3.7704   67.371   3.7704  ?   ?       ?      ? 
1 1 1    7    4   24 o   15.516   6.1196   15.516   6.1196  ?   ?       ?      ? 
1 1 1    7    4   25 o   51.818   4.3307   51.818   4.3307  ?   ?       ?      ? 
1 1 1    7    4   26 o   97.374   5.0536   97.374   5.0536  ?   ?       ?      ? 
1 1 1    7    4   27 o   16.119   4.5483   16.163   6.1789   16.075   6.6759 0.8861351E-01 9.096546 
1 1 1    7    4   28 o   23.766   4.4845   14.540   6.0359   32.991   6.6340 -18.45113 8.968927 
1 1 1    7    4   29 o   45.390   3.3947   44.407   4.7814   46.373   4.8203 -1.965954 6.789485 
1 1 1    7    4   30 o   34.547   4.0735   36.910   4.5180   32.184   6.7794 4.725346 8.146904 
1 1 1    7    4   31 o   23.619   5.5206   24.342   8.0965   22.895   7.5070 1.446550 11.04123 
1 1 1    7    4   32 o   16.559   4.7080   15.601   6.2446   17.518   7.0476 -1.916762 9.416100 
1 1 1    7    4   33 o   40.835   3.8066   36.341   5.5710   45.330   5.1888 -8.988880 7.613143 
1 1 1    7    5    0 f  116.361   3.4491  120.701   4.4696  112.021   5.2542 8.679565 6.898102 
1 1 1    7    5    1 o  131.891   3.5983  126.560   4.8100  137.223   5.3530 -10.66281 7.196566 
1 1 1    7    5    2 o   68.809   2.0291   68.996   2.8955   68.623   2.8433 0.3732605 4.058167 
1 1 1    7    5    3 o  263.278   13.581  ?   ?   263.278   13.581      ?      ? 
1 1 1    7    5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5    6 o  143.977   5.4946  143.977   5.4946  ?   ?       ?      ? 
1 1 1    7    5    7 o  126.445   5.6736  ?   ?   126.445   5.6736      ?      ? 
1 1 1    7    5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5   10 o  182.454   4.9954  180.711   6.9109  184.198   7.2150 -3.486847 9.990832 
1 1 1    7    5   11 o  274.166   7.0767  269.130   10.103  279.203   9.9119 -10.07281 14.15330 
1 1 1    7    5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5   13 o  239.301   8.9173  ?   ?   239.301   8.9173      ?      ? 
1 1 1    7    5   14 o  129.109   3.8262  127.380   5.6771  130.838   5.1313 -3.458496 7.652410 
1 1 1    7    5   15 o  119.728   3.6580  118.068   5.0093  121.388   5.3321 -3.320000 7.315977 
1 1 1    7    5   16 o   73.807   2.5190   72.751   3.6354   74.863   3.4879 -2.111427 5.038029 
1 1 1    7    5   17 o   41.629   2.7353   56.083   3.4374   27.175   4.2559 28.90745 5.470658 
1 1 1    7    5   18 o   27.298   2.7889   11.971   4.8096   42.625   2.8249 -30.65435 5.577847 
1 1 1    7    5   19 o   33.025   3.1934   15.852   5.6277   50.199   3.0200 -34.34683 6.386818 
1 1 1    7    5   20 o   88.905   2.9113   75.651   4.5715  102.159   3.6061 -26.50837 5.822604 
1 1 1    7    5   21 o   83.482   4.5008   83.482   4.5008  ?   ?       ?      ? 
1 1 1    7    5   22 o   68.896   3.0376   66.980   3.9355   70.811   4.6282 -3.831467 6.075225 
1 1 1    7    5   23 o   65.849   2.9984   69.007   3.6174   62.692   4.7829 6.314289 5.996813 
1 1 1    7    5   24 o   15.280   5.9443   15.280   5.9443  ?   ?       ?      ? 
1 1 1    7    5   25 o   36.936   4.1408   21.433   6.4553   52.439   5.1878 -31.00623 8.281588 
1 1 1    7    5   26 o   54.624   3.2277   51.605   4.0142   57.643   5.0556 -6.038441 6.455430 
1 1 1    7    5   27 o   78.449   4.5187   78.449   4.5187  ?   ?       ?      ? 
1 1 1    7    5   28 o   18.695   4.6471   20.071   6.4838   17.319   6.6591 2.751810 9.294250 
1 1 1    7    5   29 o   37.304   3.9008   10.652   5.1235   63.956   5.8834 -53.30330 7.801576 
1 1 1    7    5   30 o   23.255   7.4998  ?   ?    23.255   7.4998      ?      ? 
1 1 1    7    5   31 o   67.783   3.3737   62.249   4.6600   73.317   4.8797 -11.06803 6.747351 
1 1 1    7    5   32 o   43.302   3.7815   43.109   4.6290   43.495   5.9809 -0.3858910 7.563045 
1 1 1    7    5   33 o   19.977   5.0416   19.579   7.0134   20.375   7.2446 -0.7966137 10.08325 
1 1 1    7    5   34 o   17.820   5.2772   13.434   5.9454   22.207   8.7206 -8.773172 10.55444 
1 1 1    7    6    0 o  244.467   7.5514  274.152   10.189  214.782   11.148 59.37009 15.10272 
1 1 1    7    6    1 o  158.706   6.2015  158.706   6.2015  ?   ?       ?      ? 
1 1 1    7    6    2 o  188.792   6.0329  151.464   8.5332  226.121   8.5304 -74.65755 12.06582 
1 1 1    7    6    3 o  286.839   11.887  286.839   11.887  ?   ?       ?      ? 
1 1 1    7    6    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6    5 o  214.406   6.8319  171.285   9.9405  257.528   9.3748 -86.24306 13.66388 
1 1 1    7    6    6 o   44.559   3.0001   18.766   5.3170   70.352   2.7805 -51.58613 6.000179 
1 1 1    7    6    7 o   16.333   2.4917   9.8320   3.6839   22.833   3.3559 -13.00103 4.983309 
1 1 1    7    6    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6    9 f  398.592   18.678  398.592   18.678  ?   ?       ?      ? 
1 1 1    7    6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   11 o  203.037   9.7776  298.889   13.713  107.184   13.941 191.7049 19.55515 
1 1 1    7    6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6   14 o   70.629   4.6013   25.771   8.3858  115.487   3.7901 -89.71663 9.202563 
1 1 1    7    6   15 o   51.439   3.4720   15.507   6.2904   87.370   2.9411 -71.86311 6.944019 
1 1 1    7    6   16 o   52.797   3.4470   14.793   6.2406   90.800   2.9297 -76.00649 6.894052 
1 1 1    7    6   17 o  122.845   3.5969  121.725   5.2849  123.966   4.8806 -2.241112 7.193827 
1 1 1    7    6   18 o   71.812   2.4561   72.269   3.4983   71.355   3.4484 0.9138794 4.912217 
1 1 1    7    6   19 o  137.734   4.6321  172.623   5.4164  102.844   7.5159 69.77894 9.264244 
1 1 1    7    6   20 o   69.853   2.7142   68.781   3.7175   70.925   3.9557 -2.143066 5.428363 
1 1 1    7    6   21 o   77.739   2.9861   74.985   4.0093   80.494   4.4265 -5.509666 5.972272 
1 1 1    7    6   22 o  138.788   5.4094  140.798   6.8574  136.778   8.3678 4.020828 10.81873 
1 1 1    7    6   23 f   23.717   6.0513   23.717   6.0513  ?   ?       ?      ? 
1 1 1    7    6   24 o   16.808   6.4693   16.808   6.4693  ?   ?       ?      ? 
1 1 1    7    6   25 o   15.795   4.4485   13.777   5.7884   17.814   6.7566 -4.037008 8.897005 
1 1 1    7    6   26 o   33.513   5.1682   33.513   5.1682  ?   ?       ?      ? 
1 1 1    7    6   27 o   46.124   3.5696   39.235   5.3904   53.012   4.6811 -13.77688 7.139249 
1 1 1    7    6   28 o   70.847   3.7859   68.550   4.7095   73.143   5.9288 -4.593430 7.571710 
1 1 1    7    6   29 o   28.742   4.3535   32.248   5.1598   25.235   7.0134 7.012598 8.706952 
1 1 1    7    6   30 o   20.035   4.7992   18.105   6.5626   21.965   7.0044 -3.860043 9.598384 
1 1 1    7    6   31 o   46.479   4.4901   49.203   7.6085   43.756   4.7701 5.446945 8.980158 
1 1 1    7    6   32 o   22.426   4.1004   12.980   5.8097   31.872   5.7880 -18.89198 8.200826 
1 1 1    7    6   33 o   23.175   4.4083   14.651   6.2506   31.698   6.2179 -17.04623 8.816562 
1 1 1    7    6   34 o   17.352   6.8671   17.352   6.8671  ?   ?       ?      ? 
1 1 1    7    7    0 o  157.221   4.8171  145.965   6.1645  168.476   7.4039 -22.51103 9.634275 
1 1 1    7    7    1 o  248.665   6.5546  221.185   10.171  276.146   8.2710 -54.96068 13.10920 
1 1 1    7    7    2 o  204.373   7.3342  204.373   7.3342  ?   ?       ?      ? 
1 1 1    7    7    3 o   64.730   3.7196   30.040   6.6570   99.421   3.3207 -69.38099 7.439299 
1 1 1    7    7    4 o  116.279   3.2419  112.479   4.6960  120.078   4.4709 -7.598740 6.483897 
1 1 1    7    7    5 o   84.382   3.4066   56.112   5.4823  112.653   4.0451 -56.54178 6.813129 
1 1 1    7    7    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7    7 o   14.539   3.5134   14.539   3.5134  ?   ?       ?      ? 
1 1 1    7    7    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   10 o  121.831   3.7246  125.243   4.9549  118.420   5.5624 6.822281 7.449248 
1 1 1    7    7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   12 o  547.606   27.494  547.606   27.494  ?   ?       ?      ? 
1 1 1    7    7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7   14 o  350.171   11.961  344.942   17.441  355.400   16.374 -10.45712 23.92262 
1 1 1    7    7   15 o   33.435   2.3706   33.873   3.5571   32.996   3.1345 0.8765373 4.741139 
1 1 1    7    7   16 o   66.656   4.1210   17.672   7.5065  115.639   3.4035 -97.96623 8.242047 
1 1 1    7    7   17 o  182.821   5.2308  181.985   7.6377  183.657   7.1491 -1.671661 10.46151 
1 1 1    7    7   18 o   23.777   3.2439   23.829   4.5229   23.725   4.6513 0.1039276 6.487787 
1 1 1    7    7   19 o  149.971   4.6324  144.607   6.4309  155.335   6.6694 -10.72771 9.264853 
1 1 1    7    7   20 o   22.730   3.8142   17.374   5.6990   28.087   5.0710 -10.71293 7.628431 
1 1 1    7    7   21 o   75.040   5.0533   35.048   8.4682  115.033   5.5164 -79.98490 10.10651 
1 1 1    7    7   22 o   56.691   4.4067   19.519   7.4050   93.863   4.7792 -74.34444 8.813353 
1 1 1    7    7   23 o   35.507   3.6570   19.407   6.4522   51.608   3.4445 -32.20070 7.314054 
1 1 1    7    7   24 o   10.568   4.9691   10.568   4.9691  ?   ?       ?      ? 
1 1 1    7    7   25 o   37.857   3.7764   12.483   5.6650   63.230   4.9954 -50.74644 7.552900 
1 1 1    7    7   26 o   41.901   4.2581   16.265   6.5175   67.537   5.4816 -51.27256 8.516177 
1 1 1    7    7   27 o   60.102   5.5065   20.908   7.9832   99.295   7.5866 -78.38651 11.01309 
1 1 1    7    7   28 o   22.400   4.0693   11.027   5.2197   33.773   6.2443 -22.74582 8.138608 
1 1 1    7    7   29 o   20.070   5.0596   16.464   6.5088   23.677   7.7481 -7.213821 10.11912 
1 1 1    7    7   30 o   34.403   4.2150   17.836   6.8930   50.970   4.8528 -33.13415 8.429923 
1 1 1    7    7   31 o   14.788   4.4825   14.536   6.4269   15.039   6.2503 -0.5030918 8.965010 
1 1 1    7    7   32 o   23.811   4.6665   26.216   6.2959   21.405   6.8897 4.810900 9.333049 
1 1 1    7    7   33 o   28.306   4.8711   31.556   6.4372   25.056   7.3124 6.500383 9.742134 
1 1 1    7    7   34 o   13.763   4.2759   15.045   6.3839   12.481   5.6902 2.564491 8.551761 
1 1 1    7    8    0 o  133.675   3.2753  135.055   3.7629  132.294   5.3620 2.761093 6.550569 
1 1 1    7    8    1 o   96.778   2.6949  105.091   3.4562   88.464   4.1358 16.62727 5.389835 
1 1 1    7    8    2 o  187.876   7.6053  187.876   7.6053  ?   ?       ?      ? 
1 1 1    7    8    3 o  248.375   8.5401  250.549   12.369  246.200   11.779 4.349121 17.08016 
1 1 1    7    8    4 o  385.814   15.297  ?   ?   385.814   15.297      ?      ? 
1 1 1    7    8    5 o  135.727   4.0588  160.634   4.8259  110.819   6.5274 49.81518 8.117684 
1 1 1    7    8    6 o  117.883   6.5853  117.883   6.5853  ?   ?       ?      ? 
1 1 1    7    8    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8    8 o  197.370   6.6385  196.705   8.9850  198.035   9.7749 -1.329865 13.27699 
1 1 1    7    8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8   10 o   70.692   4.9050  ?   ?    70.692   4.9050      ?      ? 
1 1 1    7    8   11 o  100.453   5.9149  100.453   5.9149  ?   ?       ?      ? 
1 1 1    7    8   12 o   98.495   3.7422   90.444   4.7688  106.547   5.7684 -16.10313 7.484350 
1 1 1    7    8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8   14 o  216.308   9.0499  ?   ?   216.308   9.0499      ?      ? 
1 1 1    7    8   15 o  117.103   3.3897  113.468   5.0208  120.737   4.5555 -7.268723 6.779449 
1 1 1    7    8   16 o  111.027   6.7773   29.628   12.315  192.426   5.6633 -162.7985 13.55460 
1 1 1    7    8   17 o   96.206   2.8672   94.685   4.2048   97.728   3.8991 -3.043297 5.734391 
1 1 1    7    8   18 o  106.305   4.3694  ?   ?   106.305   4.3694      ?      ? 
1 1 1    7    8   19 o   46.544   3.5935   19.023   6.3120   74.066   3.4370 -55.04285 7.187050 
1 1 1    7    8   20 o   73.746   2.8187   74.752   3.5637   72.741   4.3681 2.011345 5.637403 
1 1 1    7    8   21 o   17.674   3.9321   22.818   5.6423   12.530   5.4781 10.28856 7.864149 
1 1 1    7    8   22 o   47.257   3.3914   35.973   4.9624   58.540   4.6241 -22.56770 6.782849 
1 1 1    7    8   23 o   32.560   3.7207   17.096   6.0642   48.025   4.3129 -30.92882 7.441473 
1 1 1    7    8   24 o   13.171   4.0631   11.978   5.3481   14.365   6.1182 -2.387247 8.126182 
1 1 1    7    8   25 f   46.052   4.1128   15.943   6.5933   76.162   4.9183 -60.21916 8.225674 
1 1 1    7    8   26 o   39.431   3.7503   13.840   5.9916   65.022   4.5122 -51.18187 7.500614 
1 1 1    7    8   27 o   13.551   4.2348   14.257   6.1605   12.845   5.8122 1.411899 8.469589 
1 1 1    7    8   28 o   91.019   3.7327   94.241   4.9917   87.796   5.5512 6.445091 7.465458 
1 1 1    7    8   29 o   76.241   3.6579   80.397   4.8220   72.086   5.5018 8.310463 7.315884 
1 1 1    7    8   30 o   27.775   4.6018   25.214   6.7222   30.336   6.2864 -5.121189 9.203643 
1 1 1    7    8   31 o   23.528   4.8826   24.380   6.7706   22.675   7.0370 1.704947 9.765211 
1 1 1    7    8   32 f   43.697   3.7947   47.921   5.0307   39.474   5.6825 8.447353 7.589403 
1 1 1    7    8   33 o   29.223   6.4175   30.323   10.251   28.122   7.7240 2.200958 12.83501 
1 1 1    7    8   34 f   29.871   6.6705   27.655   10.169   32.088   8.6351 -4.432537 13.34103 
1 1 1    7    9    0 o  185.721   4.4478  176.599   5.5668  194.842   6.9384 -18.24388 8.895541 
1 1 1    7    9    1 o   31.789   1.1278   32.230   1.3705   31.347   1.7914 0.8830566 2.255505 
1 1 1    7    9    2 o  296.192   8.6789  301.969   12.638  290.415   11.899 11.55319 17.35786 
1 1 1    7    9    3 o  248.607   7.8307  217.712   10.766  279.502   11.374 -61.78955 15.66146 
1 1 1    7    9    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9    5 o  359.036   12.740  360.940   17.344  357.133   18.665 3.807617 25.47923 
1 1 1    7    9    6 o  147.160   7.0583  147.160   7.0583  ?   ?       ?      ? 
1 1 1    7    9    7 o   53.707   3.6551   53.707   3.6551  ?   ?       ?      ? 
1 1 1    7    9    8 f  122.115   5.9757  ?   ?   122.115   5.9757      ?      ? 
1 1 1    7    9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   10 o  128.732   6.8259  ?   ?   128.732   6.8259      ?      ? 
1 1 1    7    9   11 o   90.782   6.0358   26.014   10.448  155.549   6.0472 -129.5345 12.07157 
1 1 1    7    9   12 o   61.001   4.3019   18.515   7.3064  103.487   4.5432 -84.97153 8.603718 
1 1 1    7    9   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9   15 o  268.366   6.9959  265.876   10.080  270.855   9.7039 -4.978973 13.99187 
1 1 1    7    9   16 o  126.532   3.9219  127.777   6.0501  125.286   4.9923 2.490929 7.843848 
1 1 1    7    9   17 o  134.163   4.5250  101.180   7.3460  167.145   5.2858 -65.96512 9.050040 
1 1 1    7    9   18 o  149.406   5.0770  156.684   6.9167  142.129   7.4338 14.55470 10.15393 
1 1 1    7    9   19 o   18.326   3.6431   19.725   4.9840   16.927   5.3149 2.797819 7.286178 
1 1 1    7    9   20 o   33.407   2.8980   10.412   4.7982   56.403   3.2513 -45.99033 5.795991 
1 1 1    7    9   21 o  109.094   3.9676  115.166   5.1675  103.021   6.0220 12.14503 7.935169 
1 1 1    7    9   22 o   26.876   3.7416   19.661   5.9761   34.091   4.5039 -14.42998 7.483255 
1 1 1    7    9   23 o   49.438   4.4259   21.575   7.1516   77.300   5.2161 -55.72455 8.851731 
1 1 1    7    9   24 o   84.384   6.5084   25.589   10.234  143.179   8.0434 -117.5902 13.01678 
1 1 1    7    9   25 o   33.439   4.2837   27.990   7.4877   38.888   4.1634 -10.89832 8.567365 
1 1 1    7    9   26 o   63.867   3.3078   70.819   3.9142   56.914   5.3333 13.90475 6.615542 
1 1 1    7    9   27 o   18.290   4.7081   16.629   6.5327   19.952   6.7816 -3.322922 9.416279 
1 1 1    7    9   28 o   49.121   3.2276   47.122   4.4479   51.120   4.6782 -3.997883 6.455163 
1 1 1    7    9   29 o   38.708   3.8555   31.503   6.0459   45.912   4.7862 -14.40983 7.711007 
1 1 1    7    9   30 o   15.217   4.4640   11.768   5.4844   18.666   7.0450 -6.898394 8.928076 
1 1 1    7    9   31 o   11.901   3.9226   11.836   5.4725   11.966   5.6214 -0.1296825 7.845256 
1 1 1    7    9   32 o   23.787   4.8388   20.020   7.0332   27.554   6.6476 -7.533964 9.677580 
1 1 1    7    9   33 o   15.359   4.7006   11.185   5.3068   19.532   7.7601 -8.347011 9.401107 
1 1 1    7    9   34 o   15.837   4.6430   15.592   6.3524   16.082   6.7732 -0.4903746 9.285960 
1 1 1    7   10    0 o  157.286   3.8786  175.675   4.1933  138.896   6.5261 36.77943 7.757156 
1 1 1    7   10    1 o  363.539   17.043  363.539   17.043  ?   ?       ?      ? 
1 1 1    7   10    2 o  120.507   3.3662  133.979   3.3752  107.035   5.8251 26.94365 6.732334 
1 1 1    7   10    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10    4 o  152.044   4.1149  178.643   5.4403  125.446   6.1751 53.19723 8.229790 
1 1 1    7   10    5 o  293.411   10.064  305.966   13.638  280.856   14.804 25.11050 20.12858 
1 1 1    7   10    6 o  122.638   5.1342  122.638   5.1342  ?   ?       ?      ? 
1 1 1    7   10    7 f   16.917   3.9862   16.917   3.9862  ?   ?       ?      ? 
1 1 1    7   10    8 o   74.176   4.2105   74.176   4.2105  ?   ?       ?      ? 
1 1 1    7   10    9 o   63.021   3.2296   63.021   3.2296  ?   ?       ?      ? 
1 1 1    7   10   10 o   85.651   3.8030   85.651   3.8030  ?   ?       ?      ? 
1 1 1    7   10   11 o   54.271   2.2383   54.504   3.0521   54.038   3.2749 0.4657898 4.476626 
1 1 1    7   10   12 o  206.495   8.6789  131.472   13.353  281.517   11.091 -150.0457 17.35789 
1 1 1    7   10   13 o   26.745   3.0350   13.526   5.0653   39.963   3.3449 -26.43729 6.070077 
1 1 1    7   10   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10   15 o  201.645   5.4947  173.656   8.6975  229.633   6.7170 -55.97614 10.98933 
1 1 1    7   10   16 o  211.922   5.8155  210.286   8.5381  213.558   7.8981 -3.271515 11.63098 
1 1 1    7   10   17 o   44.178   3.1178   13.780   5.7138   74.576   2.4970 -60.79527 6.235634 
1 1 1    7   10   18 o   37.200   2.8338   25.944   4.8074   48.456   3.0018 -22.51235 5.667613 
1 1 1    7   10   19 o   83.029   2.7602   96.271   3.5070   69.786   4.2632 26.48485 5.520384 
1 1 1    7   10   20 o  113.255   5.2439   77.240   7.6363  149.270   7.1890 -72.02979 10.48779 
1 1 1    7   10   21 o   76.339   5.7952   21.050   8.8466  131.629   7.4883 -110.5796 11.59037 
1 1 1    7   10   22 o   93.607   4.4210   93.607   4.4210  ?   ?       ?      ? 
1 1 1    7   10   23 o   52.932   4.4306   18.120   7.1230   87.744   5.2710 -69.62319 8.861196 
1 1 1    7   10   24 o   96.586   7.1204   27.401   11.356  165.772   8.5939 -138.3715 14.24088 
1 1 1    7   10   25 f   25.437   4.4925   19.818   6.4522   31.056   6.2531 -11.23824 8.985091 
1 1 1    7   10   26 f   59.025   3.4980   50.455   4.7572   67.595   5.1295 -17.13998 6.995913 
1 1 1    7   10   27 f   24.147   3.8831   12.205   5.4921   36.088   5.4910 -23.88343 7.766208 
1 1 1    7   10   28 o   29.779   3.9365   14.649   6.0786   44.908   5.0034 -30.25881 7.872906 
1 1 1    7   10   29 o   21.006   5.4068   11.723   5.3907   30.289   9.3740 -18.56586 10.81351 
1 1 1    7   10   30 o   64.509   3.5104   68.860   4.6254   60.158   5.2817 8.701984 7.020752 
1 1 1    7   10   31 o   50.627   3.4067   48.100   4.9841   53.153   4.6456 -5.053394 6.813367 
1 1 1    7   10   32 o   27.327   4.9281   29.234   6.5768   25.419   7.3409 3.814846 9.856151 
1 1 1    7   10   33 o   68.517   3.7557   64.542   5.4605   72.492   5.1580 -7.949776 7.511436 
1 1 1    7   10   34 o   21.862   5.4956   20.442   7.6139   23.283   7.9269 -2.841194 10.99123 
1 1 1    7   11    0 o  169.736   4.1666  168.531   4.7551  170.941   6.8434 -2.409363 8.333231 
1 1 1    7   11    1 o  257.878   7.1426  272.130   6.7865  243.627   12.570 28.50317 14.28522 
1 1 1    7   11    2 o  128.895   3.4245  131.933   3.5779  125.856   5.8401 6.077217 6.848948 
1 1 1    7   11    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11    4 o  397.693   12.777  395.783   16.943  399.602   19.129 -3.818878 25.55343 
1 1 1    7   11    5 o  178.190   6.6345  178.190   6.6345  ?   ?       ?      ? 
1 1 1    7   11    6 o   93.165   3.1633   91.690   4.1278   94.641   4.7946 -2.950699 6.326640 
1 1 1    7   11    7 o  225.004   8.6689  225.004   8.6689  ?   ?       ?      ? 
1 1 1    7   11    8 o  320.039   10.504  322.692   11.370  317.386   17.666 5.306580 21.00886 
1 1 1    7   11    9 o  276.714   8.4227  274.925   10.800  278.504   12.928 -3.579071 16.84539 
1 1 1    7   11   10 o   56.447   3.9395   18.208   6.9631   94.687   3.6871 -76.47927 7.879047 
1 1 1    7   11   11 o  279.200   9.1550  268.304   10.714  290.096   14.848 -21.79181 18.30997 
1 1 1    7   11   12 o  134.825   6.1863  134.825   6.1863  ?   ?       ?      ? 
1 1 1    7   11   13 o   69.427   4.8510   20.478   8.2599  118.377   5.0897 -97.89968 9.702085 
1 1 1    7   11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   11   15 o   53.989   2.9382  ?   ?    53.989   2.9382      ?      ? 
1 1 1    7   11   16 o   28.888   3.0628   14.964   5.3150   42.813   3.0453 -27.84949 6.125613 
1 1 1    7   11   17 o  160.000   5.1122  148.755   6.3593  171.245   8.0061 -22.49025 10.22436 
1 1 1    7   11   18 o  116.966   3.4035  119.532   4.5885  114.401   5.0279 5.130569 6.806924 
1 1 1    7   11   19 o   47.712   3.6174   14.023   6.0462   81.401   3.9732 -67.37782 7.234838 
1 1 1    7   11   20 o   92.213   3.4254  116.390   3.9597   68.036   5.5906 48.35336 6.850813 
1 1 1    7   11   21 o   59.917   4.4464   15.747   6.9958  104.088   5.4901 -88.34112 8.892809 
1 1 1    7   11   22 o  166.995   6.2810  170.818   7.3407  163.172   10.194 7.645737 12.56208 
1 1 1    7   11   23 o   93.846   7.0714   28.786   11.291  158.906   8.5166 -130.1200 14.14274 
1 1 1    7   11   24 o   73.709   3.3470   74.129   3.9742   73.289   5.3867 0.8399353 6.694094 
1 1 1    7   11   25 o   83.393   4.5873   68.029   5.9576   98.757   6.9772 -30.72823 9.174679 
1 1 1    7   11   26 o   31.236   3.9098   13.347   5.7784   49.124   5.2684 -35.77674 7.819590 
1 1 1    7   11   27 o   79.687   6.4749  ?   ?    79.687   6.4749      ?      ? 
1 1 1    7   11   28 o   52.780   3.2856   49.371   4.5298   56.190   4.7605 -6.819042 6.571254 
1 1 1    7   11   29 o   20.664   4.8406   18.033   6.4134   23.294   7.2521 -5.260639 9.681200 
1 1 1    7   11   30 o   15.316   4.5356   14.844   6.2664   15.788   6.5588 -0.9434929 9.071184 
1 1 1    7   11   31 o   35.191   3.8292   15.522   6.4110   54.860   4.1891 -39.33754 7.658325 
1 1 1    7   11   32 o   36.333   5.8490   31.642   10.368   41.024   5.4172 -9.382015 11.69805 
1 1 1    7   11   33 o   32.347   6.2712   32.062   6.9135   32.631   10.465 -0.5688705 12.54239 
1 1 1    7   11   34 o   23.833   5.0902   21.809   7.4114   25.858   6.9795 -4.049225 10.18045 
1 1 1    7   12    0 o  268.467   6.7028  266.373   8.1760  270.561   10.624 -4.188110 13.40567 
1 1 1    7   12    1 o   88.182   2.1065   85.265   2.4363   91.098   3.4372 -5.833000 4.213089 
1 1 1    7   12    2 o  135.518   3.1812  134.932   3.7177  136.105   5.1632 -1.172363 6.362428 
1 1 1    7   12    3 o  257.702   5.6802  250.308   6.7337  265.095   9.1497 -14.78719 11.36047 
1 1 1    7   12    4 o  412.499   11.809  419.421   12.462  405.577   20.062 13.84387 23.61741 
1 1 1    7   12    5 o   65.574   2.0007   69.510   2.1503   61.638   3.3746 7.872269 4.001446 
1 1 1    7   12    6 o  106.310   3.0009  102.493   4.3969  110.128   4.0851 -7.635605 6.001760 
1 1 1    7   12    7 o  275.881   15.582  ?   ?   275.881   15.582      ?      ? 
1 1 1    7   12    8 o  192.929   7.4406  192.929   7.4406  ?   ?       ?      ? 
1 1 1    7   12    9 o   26.160   2.3468   29.550   2.8712   22.770   3.7130 6.779797 4.693627 
1 1 1    7   12   10 o  147.542   4.7042  169.726   5.6928  125.358   7.4907 44.36760 9.408403 
1 1 1    7   12   11 o  247.689   9.0350  247.689   9.0350  ?   ?       ?      ? 
1 1 1    7   12   12 o   82.752   4.0365   82.752   4.0365  ?   ?       ?      ? 
1 1 1    7   12   13 o  162.603   4.8689  165.950   6.3648  159.256   7.3697 6.693649 9.737720 
1 1 1    7   12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   12   16 o  196.869   5.6308  196.934   7.6342  196.805   8.2790 0.1293335 11.26158 
1 1 1    7   12   17 o   15.746   3.6999   16.091   5.2022   15.402   5.2626 0.6890516 7.399868 
1 1 1    7   12   18 o   95.717   3.3458   94.495   5.0937   96.938   4.3394 -2.443718 6.691516 
1 1 1    7   12   19 o   73.991   4.9380   23.081   9.0040  124.901   4.0573 -101.8198 9.875937 
1 1 1    7   12   20 o  149.559   4.8983  145.798   5.9903  153.321   7.7517 -7.523254 9.796585 
1 1 1    7   12   21 o  134.805   8.9090   36.538   15.474  233.071   8.8330 -196.5323 17.81804 
1 1 1    7   12   22 o  136.391   5.5578  104.128   7.7687  168.654   7.9500 -64.52661 11.11554 
1 1 1    7   12   23 o   19.032   6.5954   19.032   6.5954  ?   ?       ?      ? 
1 1 1    7   12   24 o  111.601   5.0907  109.889   6.1384  113.314   8.1229 -3.425186 10.18138 
1 1 1    7   12   25 o   45.493   4.1645   15.034   6.5214   75.951   5.1809 -60.91663 8.328906 
1 1 1    7   12   26 o   48.270   3.2815   50.302   4.1178   46.238   5.1105 4.064087 6.563095 
1 1 1    7   12   27 o   12.354   3.8896   11.372   5.2086   13.336   5.7780 -1.963971 7.779109 
1 1 1    7   12   28 o   16.782   4.6898   15.936   6.3530   17.628   6.9004 -1.691520 9.379562 
1 1 1    7   12   29 o   63.113   3.4410   65.822   4.1836   60.405   5.4644 5.417576 6.881958 
1 1 1    7   12   30 o   45.982   3.5795   48.991   3.8945   42.973   6.0069 6.017609 7.158956 
1 1 1    7   12   31 o   26.058   4.6492   19.574   6.7596   32.543   6.3851 -12.96897 9.298498 
1 1 1    7   12   32 o   17.023   4.7799   15.132   6.3124   18.913   7.1793 -3.780499 9.559749 
1 1 1    7   12   33 o   16.200   4.6663   12.423   5.6622   19.978   7.4187 -7.554950 9.332608 
1 1 1    7   12   34 o   15.282   4.6196   14.337   6.2956   16.228   6.7624 -1.891369 9.239287 
1 1 1    7   13    0 o  225.850   5.4443  224.906   5.9892  226.795   9.0934 -1.888474 10.88851 
1 1 1    7   13    1 o  317.954   7.6976  315.367   9.1157  320.541   12.406 -5.173737 15.39515 
1 1 1    7   13    2 o  182.934   4.6919  198.851   5.0044  167.017   7.9379 31.83380 9.383745 
1 1 1    7   13    3 o  136.000   3.2855  136.312   3.6335  135.688   5.4750 0.6237183 6.571006 
1 1 1    7   13    4 o  216.908   6.5402  203.613   6.5892  230.204   11.300 -26.59186 13.08046 
1 1 1    7   13    5 f  149.055   4.1479  170.318   4.0478  127.792   7.2412 42.52677 8.295803 
1 1 1    7   13    6 o  274.637   8.1236  274.906   8.1788  274.367   14.039 0.5396118 16.24723 
1 1 1    7   13    7 o  279.621   8.7060  282.744   10.189  276.499   14.119 6.245361 17.41207 
1 1 1    7   13    8 o  194.803   5.3739  193.601   7.6317  196.005   7.5678 -2.404556 10.74775 
1 1 1    7   13    9 o  281.957   10.377  281.957   10.377  ?   ?       ?      ? 
1 1 1    7   13   10 o  199.899   6.8214  143.493   11.042  256.305   8.0127 -112.8121 13.64278 
1 1 1    7   13   11 o   69.394   2.2845   70.855   3.0394   67.933   3.4114 2.921783 4.568972 
1 1 1    7   13   12 o  109.842   3.9916   88.354   5.7496  131.330   5.5384 -42.97601 7.983226 
1 1 1    7   13   13 f   35.799   2.9968   16.845   5.2567   54.753   2.8793 -37.90788 5.993654 
1 1 1    7   13   14 o   65.654   2.3269   67.346   2.8911   63.962   3.6467 3.383968 4.653757 
1 1 1    7   13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   13   16 o  118.099   3.3513  120.213   4.7118  115.984   4.7671 4.229485 6.702655 
1 1 1    7   13   17 o  109.061   3.2306  115.923   4.5061  102.199   4.6305 13.72416 6.461124 
1 1 1    7   13   18 o  101.624   3.5955  103.600   5.4609   99.648   4.6786 3.951736 7.191027 
1 1 1    7   13   19 o   46.835   3.4672   13.559   5.9544   80.111   3.5540 -66.55156 6.934402 
1 1 1    7   13   20 o   69.865   3.1749   56.193   4.5015   83.537   4.4785 -27.34389 6.349876 
1 1 1    7   13   21 o   57.932   2.6835   58.960   3.5797   56.904   3.9989 2.056423 5.367024 
1 1 1    7   13   22 o   34.757   3.5009   13.184   5.7421   56.330   4.0067 -43.14652 7.001792 
1 1 1    7   13   23 o   89.730   3.6823   87.270   4.5084   92.190   5.8232 -4.919624 7.364501 
1 1 1    7   13   24 o   57.697   4.7198   21.306   7.9908   94.088   5.0252 -72.78130 9.439600 
1 1 1    7   13   25 o   27.946   4.3172   30.037   5.5219   25.854   6.6379 4.182858 8.634384 
1 1 1    7   13   26 o   42.086   4.0543   16.186   6.7879   67.986   4.4354 -51.80026 8.108525 
1 1 1    7   13   27 o   98.510   3.7594   98.228   4.6512   98.791   5.9076 -0.5625153 7.518873 
1 1 1    7   13   28 o   36.916   4.1171   32.078   6.1044   41.754   5.5262 -9.675938 8.234223 
1 1 1    7   13   29 o   22.365   4.2934   13.398   5.9191   31.332   6.2206 -17.93408 8.586709 
1 1 1    7   13   30 o   28.089   5.8750   25.661   9.7720   30.517   6.5247 -4.855949 11.75000 
1 1 1    7   13   31 o   20.537   4.9680   21.640   6.8028   19.434   7.2418 2.206772 9.935945 
1 1 1    7   13   32 o   28.544   4.3454   18.281   6.9780   38.807   5.1805 -20.52574 8.690763 
1 1 1    7   13   33 o   19.771   4.2085   12.229   5.5730   27.314   6.3077 -15.08508 8.416967 
1 1 1    7   13   34 o   18.502   4.8199   14.062   6.1439   22.941   7.4283 -8.878922 9.639883 
1 1 1    7   14    0 o   72.035   1.8352   72.493   2.1580   71.577   2.9691 0.9167099 3.670479 
1 1 1    7   14    1 o  216.330   5.1227  215.035   5.5184  217.625   8.6322 -2.590149 10.24537 
1 1 1    7   14    2 o  140.734   3.9378  152.462   3.9332  129.005   6.8230 23.45689 7.875535 
1 1 1    7   14    3 o  232.309   6.7355  251.728   6.2447  212.889   11.936 38.83961 13.47109 
1 1 1    7   14    4 o  240.910   6.2218  249.248   6.5970  232.571   10.551 16.67636 12.44360 
1 1 1    7   14    5 o  209.609   5.6862  204.079   5.4151  215.139  10.0000 -11.05919 11.37248 
1 1 1    7   14    6 o  308.906   8.2764  308.978   9.1019  308.835   13.826 0.1435547 16.55272 
1 1 1    7   14    7 o  119.840   3.3449  123.046   3.7046  116.634   5.5705 6.411919 6.689872 
1 1 1    7   14    8 o  104.135   3.4775  106.887   4.2423  101.384   5.5114 5.503441 6.955093 
1 1 1    7   14    9 o  109.062   3.4143  112.391   4.1383  105.734   5.4318 6.657211 6.828661 
1 1 1    7   14   10 o  110.236   3.9108   88.853   5.5329  131.619   5.5287 -42.76619 7.821699 
1 1 1    7   14   11 o  163.629   5.0174  199.878   6.0340  127.379   8.0180 72.49986 10.03483 
1 1 1    7   14   12 o   28.516   2.3826   29.589   3.0856   27.443   3.6311 2.145685 4.765108 
1 1 1    7   14   13 o   58.566   4.0945   18.224   7.2627   98.909   3.7835 -80.68494 8.189081 
1 1 1    7   14   14 o   73.032   2.8033   73.500   4.0462   72.565   3.8809 0.9347992 5.606512 
1 1 1    7   14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   14   16 o   88.028   4.6709  ?   ?    88.028   4.6709      ?      ? 
1 1 1    7   14   17 o   40.317   2.3135   39.287   3.2465   41.347   3.2969 -2.060135 4.627035 
1 1 1    7   14   18 o  119.871   3.9139  119.987   5.2491  119.755   5.8069 0.2318115 7.827763 
1 1 1    7   14   19 o   50.030   2.6342   50.342   3.8573   49.719   3.5887 0.6229668 5.268485 
1 1 1    7   14   20 o   64.010   4.9522   20.933   8.1338  107.087   5.6514 -86.15363 9.904449 
1 1 1    7   14   21 o   78.357   3.5075   71.668   4.4122   85.047   5.4537 -13.37971 7.015012 
1 1 1    7   14   22 o   84.144   3.3270   84.097   4.0571   84.191   5.2740 -0.9452820E-01 6.653953 
1 1 1    7   14   23 o   40.558   3.7569   14.783   6.2100   66.333   4.2301 -51.55091 7.513879 
1 1 1    7   14   24 o   71.668   3.2825   69.900   4.0194   73.436   5.1908 -3.536140 6.565024 
1 1 1    7   14   25 o   13.435   5.8891   13.435   5.8891  ?   ?       ?      ? 
1 1 1    7   14   26 o   62.877   3.3589   67.190   4.3011   58.565   5.1603 8.624897 6.717758 
1 1 1    7   14   27 o   26.962   4.3670   17.887   6.8723   36.038   5.3900 -18.15037 8.733910 
1 1 1    7   14   28 o   33.190   4.1063   37.555   5.1303   28.824   6.4130 8.731493 8.212574 
1 1 1    7   14   29 o   43.393   4.1765   33.897   7.0903   52.889   4.4160 -18.99205 8.353071 
1 1 1    7   14   30 o   15.283   4.4671   11.358   5.4785   19.207   7.0574 -7.849344 8.934255 
1 1 1    7   14   31 o   17.361   4.7496   18.881   6.8175   15.841   6.6148 3.039974 9.499190 
1 1 1    7   14   32 f   34.982   4.5565   27.883   7.4964   42.081   5.1817 -14.19843 9.112965 
1 1 1    7   14   33 o   16.173   4.4959   13.459   5.9072   18.888   6.7791 -5.429472 8.991753 
1 1 1    7   14   34 o   16.340   4.5772   12.530   5.7182   20.149   7.1487 -7.619180 9.154356 
1 1 1    7   15    0 o  104.950   2.8688  104.925   3.0143  104.975   4.8822 -0.4946899E-01 5.737700 
1 1 1    7   15    1 o   64.272   1.6972   64.382   2.0784   64.162   2.6837 0.2192535 3.394355 
1 1 1    7   15    2 o  141.824   3.2376  142.054   3.7290  141.593   5.2936 0.4610901 6.475116 
1 1 1    7   15    3 o  227.944   5.6189  230.346   6.4076  225.541   9.2319 4.804794 11.23770 
1 1 1    7   15    4 o   92.007   2.3371   92.392   2.7014   91.622   3.8145 0.7704926 4.674159 
1 1 1    7   15    5 o  182.754   4.6732  189.906   5.1028  175.602   7.8304 14.30444 9.346300 
1 1 1    7   15    6 o  168.063   4.5169  171.074   4.8910  165.052   7.5952 6.021774 9.033806 
1 1 1    7   15    7 o  234.435   5.6883  237.859   6.7058  231.012   9.1903 6.847137 11.37670 
1 1 1    7   15    8 o  171.653   7.6772  171.653   7.6772  ?   ?       ?      ? 
1 1 1    7   15    9 o  141.730   4.0329  141.662   4.4442  141.797   6.7309 -0.1343842 8.065703 
1 1 1    7   15   10 o   66.756   2.3106   68.496   3.2281   65.017   3.3068 3.479225 4.621178 
1 1 1    7   15   11 o   66.674   2.4043   63.315   3.6125   70.033   3.1736 -6.717934 4.808515 
1 1 1    7   15   12 o   42.522   3.1200   13.421   5.6234   71.623   2.7044 -58.20217 6.239932 
1 1 1    7   15   13 o   15.129   3.4329   17.307   4.9241   12.950   4.7845 4.357330 6.865739 
1 1 1    7   15   14 o  137.910   4.1636  155.120   5.7602  120.699   6.0136 34.42070 8.327211 
1 1 1    7   15   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15   17 o  125.149   5.4854   83.530   8.4050  166.769   7.0507 -83.23956 10.97071 
1 1 1    7   15   18 o   51.913   2.8129   37.263   4.2734   66.563   3.6589 -29.30015 5.625846 
1 1 1    7   15   19 o  144.501   5.0847  141.642   5.9518  147.361   8.2457 -5.718216 10.16938 
1 1 1    7   15   20 o  175.827   6.4979  177.594   7.2053  174.060   10.815 3.534042 12.99579 
1 1 1    7   15   21 o   56.539   4.6599   20.319   7.6506   92.759   5.3224 -72.44019 9.319831 
1 1 1    7   15   22 o   51.658   4.2675   24.014   7.2395   79.302   4.5206 -55.28757 8.534991 
1 1 1    7   15   23 o   36.530   3.4546   37.732   4.5434   35.328   5.2053 2.404068 6.909252 
1 1 1    7   15   24 o   13.041   3.9770   13.736   5.7967   12.347   5.4464 1.389170 7.953991 
1 1 1    7   15   25 o   27.344   4.1588   21.861   6.4472   32.828   5.2551 -10.96703 8.317595 
1 1 1    7   15   26 o   25.883   3.8391   13.402   5.8413   38.363   4.9835 -24.96140 7.678288 
1 1 1    7   15   27 o   85.263   4.1918   86.560   4.7107   83.965   6.9351 2.595787 8.383662 
1 1 1    7   15   28 o   34.392   3.8248   13.435   6.1219   55.350   4.5868 -41.91433 7.649599 
1 1 1    7   15   29 o   74.018   3.5385   74.248   4.8366   73.789   5.1663 0.4589157 7.076969 
1 1 1    7   15   30 o   17.928   5.4984   12.860   5.9141   22.997   9.2711 -10.13690 10.99682 
1 1 1    7   15   31 o   16.192   4.7403   14.877   6.6696   17.506   6.7380 -2.628790 9.480675 
1 1 1    7   15   32 o   31.702   4.3745   28.791   6.8910   34.614   5.3905 -5.822563 8.748948 
1 1 1    7   15   33 o   15.552   4.3937   12.511   5.5682   18.593   6.7980 -6.082886 8.787334 
1 1 1    7   15   34 o   13.436   4.1776   12.406   5.5897   14.465   6.2100 -2.059120 8.355137 
1 1 1    7   16    0 o   88.317   2.4860   88.045   2.6658   88.590   4.1969 -0.5457382 4.971938 
1 1 1    7   16    1 o  144.154   3.3881  146.227   4.3141  142.082   5.2255 4.144974 6.776269 
1 1 1    7   16    2 o  272.150   7.5891  277.822   7.7035  266.478   13.078 11.34375 15.17816 
1 1 1    7   16    3 f  157.471   4.8372  157.471   4.8372  ?   ?       ?      ? 
1 1 1    7   16    4 o  148.440   4.2254  150.436   4.8956  146.445   6.8883 3.991547 8.450730 
1 1 1    7   16    5 o  132.076   3.1913  129.292   3.8107  134.859   5.1202 -5.566910 6.382644 
1 1 1    7   16    6 o  174.870   4.1896  174.026   4.9424  175.713   6.7664 -1.686340 8.379198 
1 1 1    7   16    7 f   83.317   2.5876   87.627   2.6152   79.007   4.4657 8.620155 5.175147 
1 1 1    7   16    8 o  111.741   2.8925  111.512   3.5170  111.969   4.5931 -0.4575195 5.784961 
1 1 1    7   16    9 o   96.022   2.5044   98.734   2.8645   93.309   4.1088 5.424194 5.008739 
1 1 1    7   16   10 o  217.152   6.4799  221.125   9.9360  213.179   8.3206 7.946167 12.95980 
1 1 1    7   16   11 o  107.834   3.0206  107.686   4.5141  107.982   4.0149 -0.2970886 6.041253 
1 1 1    7   16   12 o   72.300   2.6495   76.188   3.3467   68.413   4.1085 7.775414 5.299052 
1 1 1    7   16   13 o   92.015   4.1248   54.851   7.0871  129.180   4.2224 -74.32887 8.249609 
1 1 1    7   16   14 f   89.002   2.8968   89.240   4.0365   88.763   4.1561 0.4771042 5.793671 
1 1 1    7   16   15 o   79.930   3.7774   79.930   3.7774  ?   ?       ?      ? 
1 1 1    7   16   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   16   17 o   51.050   2.4448   48.555   3.8499   53.544   3.0144 -4.989285 4.889603 
1 1 1    7   16   18 o   96.713   3.6545   95.169   4.5543   98.257   5.7168 -3.087502 7.309099 
1 1 1    7   16   19 o   81.529   3.2658   80.679   4.1124   82.380   5.0744 -1.700203 6.531510 
1 1 1    7   16   20 o   44.282   3.9217   17.659   6.7272   70.906   4.0328 -53.24710 7.843390 
1 1 1    7   16   21 o   53.425   3.4800   39.076   5.2245   67.775   4.5985 -28.69971 6.959991 
1 1 1    7   16   22 o   38.523   3.5133   45.182   3.7919   31.863   5.9157 13.31815 7.026605 
1 1 1    7   16   23 o   39.369   4.0088   16.427   6.6739   62.311   4.4432 -45.88424 8.017657 
1 1 1    7   16   24 o   60.560   4.7442   31.516   7.5366   89.603   5.7643 -58.08745 9.488311 
1 1 1    7   16   25 o   84.761   3.6946   86.303   4.1238   83.219   6.1315 3.084480 7.389245 
1 1 1    7   16   26 f   16.300   4.5829   17.842   6.6258   14.758   6.3332 3.083728 9.165774 
1 1 1    7   16   27 o   54.423   3.0175   55.394   4.2951   53.452   4.2394 1.942234 6.034971 
1 1 1    7   16   28 o   19.094   4.9404   17.036   6.9763   21.152   6.9973 -4.115904 9.880809 
1 1 1    7   16   29 f   27.421   4.7779   25.855   7.0348   28.986   6.4672 -3.131399 9.555799 
1 1 1    7   16   30 o   17.996   4.6449   13.157   6.0419   22.835   7.0567 -9.678026 9.289862 
1 1 1    7   16   31 o   29.462   3.9291   14.069   6.2574   44.856   4.7535 -30.78731 7.858161 
1 1 1    7   16   32 o   18.644   4.8890   16.153   6.7907   21.135   7.0353 -4.981678 9.778008 
1 1 1    7   16   33 o   15.608   4.6061   16.094   6.7434   15.122   6.2761 0.9718580 9.212164 
1 1 1    7   16   34 o   13.614   4.2741   13.630   6.0291   13.598   6.0598 0.3260708E-01 8.548221 
1 1 1    7   17    0 o   93.314   2.4540   90.876   2.8595   95.753   3.9889 -4.877319 4.907960 
1 1 1    7   17    1 o   71.351   2.1072   71.246   2.2946   71.457   3.5350 -0.2114105 4.214385 
1 1 1    7   17    2 f  169.641   3.9206  173.304   4.6915  165.978   6.2829 7.326553 7.841187 
1 1 1    7   17    3 o   64.300   1.8336   61.069   2.0227   67.532   3.0589 -6.462536 3.667195 
1 1 1    7   17    4 o  102.889   2.7966  102.889   2.7966  ?   ?       ?      ? 
1 1 1    7   17    5 o   90.131   2.1270   87.958   2.4720   92.303   3.4620 -4.344421 4.253986 
1 1 1    7   17    6 o   44.090   1.6652   41.117   2.0875   47.062   2.5950 -5.944763 3.330397 
1 1 1    7   17    7 o   86.636   2.2864   87.445   2.6781   85.827   3.7066 1.617104 4.572863 
1 1 1    7   17    8 f  175.992   4.8921  186.850   7.6821  165.133   6.0593 21.71671 9.784138 
1 1 1    7   17    9 o  165.423   4.1376  162.040   4.7761  168.807   6.7579 -6.767090 8.275243 
1 1 1    7   17   10 o  115.533   3.1407  104.971   4.0410  126.094   4.8090 -21.12225 6.281408 
1 1 1    7   17   11 o   40.728   1.9151   41.408   2.1750   40.047   3.1528 1.361607 3.830282 
1 1 1    7   17   12 o  138.175   4.1019  143.947   5.5018  132.403   6.0855 11.54419 8.203846 
1 1 1    7   17   13 o   74.608   2.6035   70.978   3.5432   78.237   3.8157 -7.259216 5.207091 
1 1 1    7   17   14 o  102.704   5.6291   55.726   9.2426  149.682   6.4282 -93.95592 11.25820 
1 1 1    7   17   15 o   96.038   6.9974   31.216   12.035  160.860   7.1423 -129.6439 13.99478 
1 1 1    7   17   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   17   17 o  155.588   5.7391  ?   ?   155.588   5.7391      ?      ? 
1 1 1    7   17   18 o   94.558   6.8461   30.621   11.797  158.495   6.9504 -127.8733 13.69223 
1 1 1    7   17   19 o   44.103   3.9220   20.848   6.8695   67.358   3.7869 -46.50998 7.844081 
1 1 1    7   17   20 o  138.292   5.6805  111.327   7.4021  165.258   8.6188 -53.93006 11.36107 
1 1 1    7   17   21 o   86.136   3.5863   82.616   4.6338   89.657   5.4748 -7.041367 7.172562 
1 1 1    7   17   22 o   39.828   3.1680   40.897   4.3212   38.759   4.6336 2.137390 6.335907 
1 1 1    7   17   23 o   41.953   3.2673   13.055   5.9106   70.850   2.7868 -57.79514 6.534604 
1 1 1    7   17   24 o   93.262   3.9781   86.366   5.4786  100.158   5.7695 -13.79131 7.956219 
1 1 1    7   17   25 o   87.705   4.3356   85.962   6.5382   89.449   5.6957 -3.486862 8.671170 
1 1 1    7   17   26 o   31.671   3.9616   16.213   6.4995   47.129   4.5314 -30.91616 7.923201 
1 1 1    7   17   27 o   38.534   3.3414   35.129   5.0522   41.939   4.3744 -6.809521 6.682848 
1 1 1    7   17   28 o   16.079   4.5892   14.481   6.2176   17.677   6.7517 -3.195973 9.178458 
1 1 1    7   17   29 f   17.473   4.7677   20.042   7.0182   14.905   6.4550 5.137395 9.535304 
1 1 1    7   17   30 o   15.926   4.7064   13.744   6.1982   18.109   7.0841 -4.365521 9.412874 
1 1 1    7   17   31 o   25.958   5.0103   19.917   7.5125   31.999   6.6312 -12.08140 10.02051 
1 1 1    7   17   32 o   20.138   5.1327   16.698   7.0047   23.579   7.5041 -6.881260 10.26535 
1 1 1    7   17   33 o   18.586   5.7849   15.662   6.8911   21.510   9.2937 -5.848401 11.56982 
1 1 1    7   17   34 o   14.162   4.5158   14.157   6.4389   14.167   6.3332 -0.9262085E-02 9.031535 
1 1 1    7   18    0 o   37.876   1.7643   37.920   1.8896   37.832   2.9799 0.8798599E-01 3.528533 
1 1 1    7   18    1 o   15.254   3.0550   16.688   3.4765   13.821   5.0245 2.866617 6.109927 
1 1 1    7   18    2 o  166.342   4.6558  165.370   4.8400  167.314   7.9549 -1.944183 9.311655 
1 1 1    7   18    3 o  227.590   6.1067  222.409   6.8670  232.771   10.100 -10.36209 12.21336 
1 1 1    7   18    4 o  121.694   3.5378  121.694   3.5378  ?   ?       ?      ? 
1 1 1    7   18    5 o   89.345   2.5992   88.906   2.7964   89.783   4.3821 -0.8770142 5.198380 
1 1 1    7   18    6 o  128.825   2.9470  125.642   3.5871  132.008   4.6766 -6.366791 5.893924 
1 1 1    7   18    7 o   95.890   2.4943   91.490   3.6504  100.291   3.4000 -8.801102 4.988556 
1 1 1    7   18    8 o  155.035   4.3288  163.103   4.3693  146.966   7.4743 16.13727 8.657694 
1 1 1    7   18    9 o  253.103   6.2246  245.915   7.2904  260.292   10.091 -14.37752 12.44914 
1 1 1    7   18   10 o   32.256   2.1036   30.781   2.6638   33.731   3.2565 -2.950193 4.207191 
1 1 1    7   18   11 o  202.949   4.7704  202.008   5.8603  203.889   7.5289 -1.881241 9.540823 
1 1 1    7   18   12 o  208.616   4.9115  207.760   6.2260  209.472   7.5980 -1.711945 9.823062 
1 1 1    7   18   13 o  173.469   5.0973  165.667   5.7866  181.271   8.3932 -15.60451 10.19465 
1 1 1    7   18   14 o   89.264   4.8345   53.758   7.0631  124.770   6.6031 -71.01145 9.668908 
1 1 1    7   18   15 o   89.296   6.3637   34.196   11.296  144.396   5.8632 -110.2005 12.72739 
1 1 1    7   18   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   18   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   18   18 o   63.711   4.6735   21.522   8.3725  105.899   4.1554 -84.37726 9.346976 
1 1 1    7   18   19 o   75.005   3.8465   47.403   6.0795  102.607   4.7141 -55.20426 7.693060 
1 1 1    7   18   20 o   66.011   2.9177   66.607   3.6234   65.416   4.5740 1.190796 5.835309 
1 1 1    7   18   21 o   67.762   2.8170   67.721   3.7375   67.802   4.2157 -0.8074188E-01 5.633931 
1 1 1    7   18   22 o   98.548   4.7044   98.548   4.7044  ?   ?       ?      ? 
1 1 1    7   18   23 o   37.634   3.7292   16.127   6.4826   59.141   3.6880 -43.01396 7.458305 
1 1 1    7   18   24 o   82.729   4.4038   82.729   4.4038  ?   ?       ?      ? 
1 1 1    7   18   25 o  107.024   5.8292  104.506   9.0768  109.543   7.3166 -5.037018 11.65846 
1 1 1    7   18   26 o   27.816   4.0088   15.829   6.5391   39.803   4.6391 -23.97426 8.017574 
1 1 1    7   18   27 o   39.301   3.6717   38.526   5.3476   40.076   5.0328 -1.549938 7.343438 
1 1 1    7   18   28 o   15.352   4.5234   13.807   6.1208   16.898   6.6620 -3.090860 9.046890 
1 1 1    7   18   29 o   29.363   4.4485   30.657   6.0135   28.068   6.5569 2.589064 8.896913 
1 1 1    7   18   30 o   23.126   5.0192   17.981   7.0831   28.271   7.1132 -10.28915 10.03833 
1 1 1    7   18   31 o   21.195   4.9514   14.592   6.6517   27.797   7.3363 -13.20534 9.902847 
1 1 1    7   18   32 o   19.600   5.2176   17.620   7.4137   21.580   7.3437 -3.959965 10.43517 
1 1 1    7   18   33 o   19.826   4.8128   14.499   6.6052   25.152   7.0018 -10.65326 9.625688 
1 1 1    7   19    0 o  115.477   2.6886  116.799   3.0395  114.154   4.4357 2.644547 5.377164 
1 1 1    7   19    1 o   80.520   2.2599   81.220   2.3554   79.820   3.8575 1.399902 4.519767 
1 1 1    7   19    2 o  150.971   3.8109  150.341   4.0409  151.602   6.4625 -1.261108 7.621868 
1 1 1    7   19    3 o   38.428   1.6022   39.693   1.8308   37.163   2.6299 2.530117 3.204408 
1 1 1    7   19    4 o   50.896   2.0328   50.896   2.0328  ?   ?       ?      ? 
1 1 1    7   19    5 o   28.528   2.4337   28.528   2.4337  ?   ?       ?      ? 
1 1 1    7   19    6 o  101.485   2.8098  102.355   2.8618  100.614   4.8363 1.741188 5.619631 
1 1 1    7   19    7 o   57.446   1.7661   56.848   2.1277   58.043   2.8195 -1.194534 3.532271 
1 1 1    7   19    8 o  107.353   2.6788  106.839   3.1867  107.868   4.3069 -1.029449 5.357634 
1 1 1    7   19    9 o  124.450   2.8892  122.654   3.5606  126.247   4.5511 -3.593002 5.778489 
1 1 1    7   19   10 f  245.460   7.8225  258.183   7.2815  232.738   13.847 25.44475 15.64502 
1 1 1    7   19   11 o  132.108   3.9554  134.151   4.1011  130.065   6.7647 4.085663 7.910794 
1 1 1    7   19   12 o   27.936   2.4995   23.461   3.5058   32.412   3.5636 -8.951319 4.998960 
1 1 1    7   19   13 f   51.607   2.2211   54.277   2.9922   48.937   3.2832 5.339912 4.442157 
1 1 1    7   19   14 o  123.465   3.8185  123.621   3.8854  123.310   6.5747 0.3111725 7.636943 
1 1 1    7   19   15 o  113.563   3.6471  112.810   3.6871  114.316   6.2937 -1.505966 7.294206 
1 1 1    7   19   16 o   25.920   3.5670   29.425   4.3912   22.415   5.6225 7.010159 7.134057 
1 1 1    7   19   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   19   18 o   73.641   5.3571   23.149   9.3515  124.133   5.2289 -100.9840 10.71413 
1 1 1    7   19   19 o   47.911   3.9067   25.329   6.7969   70.492   3.8537 -45.16305 7.813393 
1 1 1    7   19   20 o   82.548   2.9209   69.737   4.7645   95.359   3.3804 -25.62175 5.841898 
1 1 1    7   19   21 o   15.944   4.3366   17.431   6.4348   14.457   5.8152 2.974167 8.673133 
1 1 1    7   19   22 o   66.071   2.8025   74.536   3.5564   57.606   4.3321 16.92970 5.604939 
1 1 1    7   19   23 o   19.763   4.5445   17.295   6.3289   22.231   6.5236 -4.935888 9.089084 
1 1 1    7   19   24 o   16.782   4.4528   15.491   6.2098   18.074   6.3833 -2.582851 8.905515 
1 1 1    7   19   25 o   33.949   3.4721   34.125   4.9102   33.773   4.9104 0.3521309 6.944222 
1 1 1    7   19   26 o   28.400   4.0411   20.491   6.7249   36.310   4.4831 -15.81927 8.082226 
1 1 1    7   19   27 o   32.308   3.7820   31.591   5.7022   33.025   4.9697 -1.434193 7.563916 
1 1 1    7   19   28 o   14.098   4.2832   11.681   5.4131   16.515   6.6395 -4.834228 8.566444 
1 1 1    7   19   29 o   56.487   3.1817   55.600   4.4891   57.374   4.5100 -1.773838 6.363357 
1 1 1    7   19   30 o   31.439   4.1641   16.580   6.8372   46.297   4.7553 -29.71750 8.328256 
1 1 1    7   19   31 o   31.844   4.6239   34.559   5.6992   29.130   7.2829 5.428814 9.247766 
1 1 1    7   19   32 o   18.452   4.5189   11.392   5.5287   25.513   7.1495 -14.12021 9.037792 
1 1 1    7   19   33 o   12.668   4.1952   12.662   6.0179   12.674   5.8468 -0.1142216E-01 8.390485 
1 1 1    7   20    0 o   28.658   2.0285   26.964   2.6275   30.352   3.0912 -3.387602 4.057042 
1 1 1    7   20    1 o   91.796   2.1858   92.151   2.6395   91.441   3.4848 0.7094421 4.371632 
1 1 1    7   20    2 o   86.069   2.4468   87.779   2.5402   84.358   4.1827 3.421394 4.893601 
1 1 1    7   20    3 o   47.947   1.8499   45.842   2.2124   50.053   2.9655 -4.210918 3.699791 
1 1 1    7   20    4 o   40.814   1.9559   39.219   2.2678   42.409   3.1873 -3.189228 3.911808 
1 1 1    7   20    5 o  157.769   4.5556  157.769   4.5556  ?   ?       ?      ? 
1 1 1    7   20    6 o   95.086   3.1267   95.086   3.1267  ?   ?       ?      ? 
1 1 1    7   20    7 o  111.246   2.6210  108.447   3.2614  114.045   4.1039 -5.597260 5.241995 
1 1 1    7   20    8 o   74.768   2.0894   69.530   2.6604   80.006   3.2225 -10.47607 4.178806 
1 1 1    7   20    9 o   84.364   2.2082   83.719   2.6548   85.009   3.5295 -1.289932 4.416475 
1 1 1    7   20   10 o   45.743   1.9419   44.283   2.3133   47.203   3.1197 -2.919930 3.883750 
1 1 1    7   20   11 o   36.223   2.0864   32.371   2.6836   40.076   3.1955 -7.705643 4.172887 
1 1 1    7   20   12 o   67.020   2.2624   66.815   2.5689   67.225   3.7247 -0.4100571 4.524709 
1 1 1    7   20   13 o   63.186   2.1905   60.306   2.5447   66.065   3.5663 -5.759407 4.381097 
1 1 1    7   20   14 o   49.334   2.1854   50.171   2.3556   48.498   3.6817 1.672657 4.370781 
1 1 1    7   20   15 f   47.518   2.2354   45.985   2.4505   49.052   3.7393 -3.067226 4.470745 
1 1 1    7   20   16 o   65.336   2.5496   63.915   2.5991   66.757   4.3871 -2.842102 5.099209 
1 1 1    7   20   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   20   18 o   72.784   5.0425  ?   ?    72.784   5.0425      ?      ? 
1 1 1    7   20   19 o   57.523   2.7245   56.827   3.6298   58.218   4.0640 -1.390156 5.448972 
1 1 1    7   20   20 o   47.251   4.0904   18.395   7.0892   76.108   4.0828 -57.71314 8.180805 
1 1 1    7   20   21 o   22.888   4.3295   22.605   6.2466   23.172   5.9964 -0.5673466 8.658939 
1 1 1    7   20   22 o   50.388   2.7577   50.521   4.0249   50.255   3.7711 0.2656708 5.515475 
1 1 1    7   20   23 o   30.972   5.0321   28.856   8.7866   33.088   4.9075 -4.232658 10.06414 
1 1 1    7   20   24 o   30.953   3.8007   16.967   6.6113   44.940   3.7513 -27.97342 7.601429 
1 1 1    7   20   25 o   13.801   4.1846   13.263   5.8536   14.338   5.9816 -1.075076 8.369256 
1 1 1    7   20   26 o   24.293   3.5849   11.600   5.4058   36.985   4.7098 -25.38513 7.169724 
1 1 1    7   20   27 o   15.132   4.4021   15.609   6.4301   14.656   6.0140 0.9531479 8.804248 
1 1 1    7   20   28 o   20.876   4.3825   15.057   6.6833   26.695   5.6708 -11.63874 8.764934 
1 1 1    7   20   29 o   21.368   4.5351   16.040   6.6557   26.696   6.1621 -10.65594 9.070244 
1 1 1    7   20   30 o   14.688   4.4174   14.609   6.3999   14.767   6.0907 -0.1582499 8.834871 
1 1 1    7   20   31 o   12.351   4.0443   12.746   5.9171   11.957   5.5148 0.7882433 8.088583 
1 1 1    7   20   32 o   14.880   4.5373   13.375   6.0302   16.385   6.7812 -3.010367 9.074635 
1 1 1    7   21    0 o   51.511   1.7013   52.544   1.9528   50.477   2.7864 2.067482 3.402578 
1 1 1    7   21    1 o  106.395   2.5747  108.091   3.1786  104.699   4.0512 3.392349 5.149327 
1 1 1    7   21    2 o   58.741   1.7683   60.059   2.2097   57.422   2.7613 2.637108 3.536580 
1 1 1    7   21    3 o   51.057   1.7475   52.316   2.0966   49.798   2.7962 2.517120 3.494944 
1 1 1    7   21    4 o   36.240   1.8551   33.738   2.4433   38.742   2.7923 -5.004074 3.710287 
1 1 1    7   21    5 o   92.385   2.6901   92.385   2.6901  ?   ?       ?      ? 
1 1 1    7   21    6 o   39.417   2.3323   39.417   2.3323  ?   ?       ?      ? 
1 1 1    7   21    7 o   81.768   2.7114   81.768   2.7114  ?   ?       ?      ? 
1 1 1    7   21    8 o  101.813   3.4971  105.983   3.4309   97.643   6.0950 8.340248 6.994280 
1 1 1    7   21    9 o   60.262   2.0882   58.964   3.0427   61.560   2.8608 -2.595562 4.176396 
1 1 1    7   21   10 o   94.640   2.5836   94.082   2.8986   95.199   4.2775 -1.117386 5.167120 
1 1 1    7   21   11 o   90.976   3.0149   92.737   3.0571   89.215   5.1973 3.521935 6.029720 
1 1 1    7   21   12 o   82.668   3.2323   85.421   2.8771   79.915   5.7890 5.505920 6.464511 
1 1 1    7   21   13 o   62.182   1.8272   61.603   2.3489   62.761   2.7994 -1.158070 3.654333 
1 1 1    7   21   14 o  171.718   4.8710  170.091   5.2288  173.345   8.2198 -3.254044 9.741957 
1 1 1    7   21   15 o  101.167   3.1532  101.577   4.3711  100.758   4.5457 0.8186493 6.306326 
1 1 1    7   21   16 o   11.985   3.5460   8.2348   3.9094   15.736   5.9171 -7.501325 7.091910 
1 1 1    7   21   17 o   21.713   4.3472   21.713   4.3472  ?   ?       ?      ? 
1 1 1    7   21   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   21   19 o   17.751   4.2016   15.126   6.0836   20.376   5.7969 -5.249808 8.403185 
1 1 1    7   21   20 o   27.787   3.8759   31.765   4.7771   23.808   6.1048 7.956430 7.751733 
1 1 1    7   21   21 o   24.232   3.4972   12.450   5.5438   36.014   4.2648 -23.56471 6.994488 
1 1 1    7   21   22 o   59.648   3.4727   44.881   5.1536   74.415   4.6559 -29.53388 6.945334 
1 1 1    7   21   23 o   53.451   2.7630   55.177   3.8748   51.726   3.9400 3.451385 5.526078 
1 1 1    7   21   24 f   57.262   3.7418  ?   ?    57.262   3.7418      ?      ? 
1 1 1    7   21   25 o   52.697   4.2355   30.296   7.8217   75.099   3.2524 -44.80347 8.470915 
1 1 1    7   21   26 o   52.745   3.0436   55.523   4.3683   49.967   4.2392 5.556171 6.087159 
1 1 1    7   21   27 o   31.327   4.2910   16.454   6.7879   46.200   5.2514 -29.74545 8.582082 
1 1 1    7   21   28 o   16.540   4.4983   15.764   6.4426   17.317   6.2795 -1.552692 8.996552 
1 1 1    7   21   29 o   24.750   3.8037   12.579   5.7599   36.921   4.9695 -24.34272 7.607345 
1 1 1    7   21   30 f   32.584   4.4436   31.897   6.3501   33.271   6.2176 -1.374046 8.887237 
1 1 1    7   21   31 o   21.542   5.4703   14.877   6.5364   28.206   8.7734 -13.32963 10.94060 
1 1 1    7   21   32 o   23.885   5.3669   24.287   7.9534   23.483   7.2082 0.8033676 10.73382 
1 1 1    7   22    0 o   41.079   1.8619   42.375   2.1834   39.783   3.0165 2.592136 3.723777 
1 1 1    7   22    1 o  103.834   2.5628  105.029   3.0963  102.640   4.0846 2.388519 5.125539 
1 1 1    7   22    2 o   48.107   1.9041   48.088   2.1659   48.126   3.1323 -0.3820801E-01 3.808214 
1 1 1    7   22    3 o   14.486   3.4332   16.262   4.3737   12.710   5.2932 3.551821 6.866421 
1 1 1    7   22    4 o   29.660   2.4895   29.965   2.6703   29.354   4.2025 0.6114330 4.979078 
1 1 1    7   22    5 o   43.040   2.3106   43.040   2.3106  ?   ?       ?      ? 
1 1 1    7   22    6 o   84.584   2.7216   84.584   2.7216  ?   ?       ?      ? 
1 1 1    7   22    7 o   16.466   4.5944   16.466   4.5944  ?   ?       ?      ? 
1 1 1    7   22    8 o   90.704   2.7879   90.704   2.7879  ?   ?       ?      ? 
1 1 1    7   22    9 o   45.200   2.1158   49.391   2.2132   41.009   3.6067 8.382034 4.231621 
1 1 1    7   22   10 o   77.377   2.4089   80.688   2.6471   74.066   4.0255 6.621849 4.817874 
1 1 1    7   22   11 o   61.188   2.1490   65.459   2.2609   56.917   3.6553 8.541733 4.297993 
1 1 1    7   22   12 o  123.562   3.8871  129.642   5.1069  117.481   5.8616 12.16029 7.774279 
1 1 1    7   22   13 o   52.096   2.2866   44.520   2.8594   59.671   3.5690 -15.15038 4.573169 
1 1 1    7   22   14 o   95.398   2.9500   85.686   3.4333  105.110   4.7983 -19.42433 5.900082 
1 1 1    7   22   15 o   80.676   2.6516   81.389   2.8276   79.962   4.4864 1.427628 5.303160 
1 1 1    7   22   16 o   69.215   2.4727   67.653   2.7698   70.778   4.0970 -3.125290 4.945437 
1 1 1    7   22   17 o   35.361   2.4796   32.798   2.9242   37.925   4.0053 -5.126606 4.959177 
1 1 1    7   22   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   22   19 o   32.408   2.7612   24.847   3.9735   39.969   3.8351 -15.12169 5.522395 
1 1 1    7   22   20 o   29.933   2.8246   30.223   3.3135   29.644   4.5754 0.5788021 5.649195 
1 1 1    7   22   21 o   22.060   3.9864   22.078   5.1323   22.042   6.1013 0.3602028E-01 7.972819 
1 1 1    7   22   22 o   30.345   4.0317   31.120   5.8466   29.569   5.5530 1.551420 8.063398 
1 1 1    7   22   23 o   48.937   4.1307   20.338   7.5525   77.535   3.3481 -57.19695 8.261360 
1 1 1    7   22   24 o   38.960   3.4170   37.354   5.2368   40.566   4.3910 -3.212643 6.834058 
1 1 1    7   22   25 f   82.613   3.1118   84.267   4.4328   80.960   4.3685 3.306702 6.223638 
1 1 1    7   22   26 o   28.255   3.9080   16.358   6.5736   40.152   4.2282 -23.79444 7.815982 
1 1 1    7   22   27 o   40.094   3.5566   37.638   5.5084   42.551   4.5005 -4.913197 7.113123 
1 1 1    7   22   28 o   15.941   4.5858   15.511   6.6816   16.372   6.2829 -0.8610458 9.171664 
1 1 1    7   22   29 o   28.119   4.7200   31.716   6.9373   24.523   6.4022 7.192904 9.440040 
1 1 1    7   22   30 o   12.977   4.1871   14.858   6.5612   11.096   5.2038 3.762845 8.374282 
1 1 1    7   22   31 o   14.854   4.4473   16.484   6.7539   13.224   5.7878 3.260174 8.894574 
1 1 1    7   23    0 o   34.116   2.1502   34.650   2.4683   33.582   3.5215 1.068001 4.300393 
1 1 1    7   23    1 o   33.180   2.1194   34.683   2.4891   31.677   3.4310 3.005276 4.238791 
1 1 1    7   23    2 f   22.706   3.0582   23.032   3.4223   22.381   5.0693 0.6508274 6.116403 
1 1 1    7   23    3 o   57.368   1.8841   54.969   2.2830   59.768   2.9979 -4.799210 3.768193 
1 1 1    7   23    4 o   81.436   2.3019   77.341   2.7885   85.531   3.6633 -8.189491 4.603886 
1 1 1    7   23    5 o   79.936   2.4203   84.266   2.7824   75.606   3.9611 8.659904 4.840686 
1 1 1    7   23    6 o   81.409   2.6511   81.409   2.6511  ?   ?       ?      ? 
1 1 1    7   23    7 o   33.878   2.6866   33.878   2.6866  ?   ?       ?      ? 
1 1 1    7   23    8 o   79.752   2.5210   79.752   2.5210  ?   ?       ?      ? 
1 1 1    7   23    9 o   53.454   2.3061   53.454   2.3061  ?   ?       ?      ? 
1 1 1    7   23   10 f   54.421   2.0425   56.809   2.2027   52.034   3.4401 4.774933 4.084929 
1 1 1    7   23   11 o  102.911   2.5594  104.555   3.3071  101.266   3.9071 3.289398 5.118812 
1 1 1    7   23   12 o   33.793   2.4867   33.415   2.9226   34.172   4.0240 -0.7566643 4.973338 
1 1 1    7   23   13 o   56.366   2.3579   52.146   2.7654   60.586   3.8199 -8.439537 4.715832 
1 1 1    7   23   14 o   70.845   2.5128   74.976   2.5443   66.715   4.3339 8.261093 5.025550 
1 1 1    7   23   15 o   30.875   2.6779   30.127   3.1347   31.623   4.3425 -1.496021 5.355759 
1 1 1    7   23   16 o   66.865   2.5080   68.875   2.4779   64.855   4.3612 4.019875 5.015960 
1 1 1    7   23   17 o   24.028   3.5108   25.024   3.6717   23.031   5.9851 1.993353 7.021583 
1 1 1    7   23   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   23   19 o   23.086   5.7156  ?   ?    23.086   5.7156      ?      ? 
1 1 1    7   23   20 o   33.778   2.9176   34.794   3.6846   32.762   4.5248 2.031975 5.835224 
1 1 1    7   23   21 o   15.233   4.0080   14.839   5.2091   15.627   6.0928 -0.7884245 8.016026 
1 1 1    7   23   22 o   26.511   3.6415   27.891   4.0814   25.132   6.0318 2.759430 7.282930 
1 1 1    7   23   23 o   28.886   3.3062   28.605   3.7552   29.167   5.4427 -0.5623512 6.612463 
1 1 1    7   23   24 o   33.106   3.7130   15.315   6.3917   50.897   3.7804 -35.58165 7.425954 
1 1 1    7   23   25 o   19.358   4.5907   23.368   6.8326   15.349   6.1330 8.019067 9.181385 
1 1 1    7   23   26 o   20.582   4.7984   22.456   7.1201   18.707   6.4346 3.748793 9.596867 
1 1 1    7   23   27 o   18.075   4.7525   15.402   6.6919   20.747   6.7499 -5.344768 9.504903 
1 1 1    7   23   28 o   23.402   4.9723   24.649   7.4489   22.156   6.5885 2.492905 9.944515 
1 1 1    7   23   29 o   17.163   4.5290   13.114   5.9101   21.211   6.8642 -8.097610 9.057982 
1 1 1    7   23   30 o   18.760   4.6987   22.677   7.1670   14.843   6.0783 7.833339 9.397428 
1 1 1    7   24    0 o   16.326   3.4442   12.640   4.6232   20.011   5.1064 -7.371650 6.888387 
1 1 1    7   24    1 o   52.479   1.8402   53.032   2.1322   51.927   2.9998 1.104630 3.680403 
1 1 1    7   24    2 o   70.706   2.1213   69.819   2.4582   71.593   3.4579 -1.773659 4.242585 
1 1 1    7   24    3 o   84.453   2.2435   86.528   2.5724   82.378   3.6763 4.149963 4.486940 
1 1 1    7   24    4 o   21.724   3.1866   23.012   3.4779   20.435   5.3407 2.576551 6.373229 
1 1 1    7   24    5 o   58.511   1.9499   58.753   2.2526   58.268   3.1835 0.4844894 3.899894 
1 1 1    7   24    6 o   70.620   2.3742   70.620   2.3742  ?   ?       ?      ? 
1 1 1    7   24    7 o   63.593   2.4214   63.593   2.4214  ?   ?       ?      ? 
1 1 1    7   24    8 o   39.668   2.5263   39.668   2.5263  ?   ?       ?      ? 
1 1 1    7   24    9 o   39.398   2.5239   39.398   2.5239  ?   ?       ?      ? 
1 1 1    7   24   10 o   48.771   2.3222   48.771   2.3222  ?   ?       ?      ? 
1 1 1    7   24   11 o   25.395   2.2677   24.800   3.6305   25.990   2.7183 -1.190701 4.535398 
1 1 1    7   24   12 o   56.651   2.0765   55.608   2.4622   57.693   3.3446 -2.084858 4.153096 
1 1 1    7   24   13 o   66.459   2.4626   66.388   3.3728   66.530   3.5891 -0.1422195 4.925198 
1 1 1    7   24   14 f   34.317   2.0467   33.100   2.8254   35.534   2.9619 -2.434109 4.093381 
1 1 1    7   24   15 o   64.728   2.2160   64.115   2.4962   65.341   3.6623 -1.226509 4.432079 
1 1 1    7   24   16 o   38.994   3.2394   37.485   3.3324   40.502   5.5560 -3.016392 6.478750 
1 1 1    7   24   17 o   19.747   3.7606   18.672   4.7440   20.821   5.8364 -2.149399 7.521240 
1 1 1    7   24   18 o   51.065   3.2759   51.065   3.2759  ?   ?       ?      ? 
1 1 1    7   24   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   24   20 o   14.160   4.0449   12.267   5.2135   16.054   6.1858 -3.787543 8.089762 
1 1 1    7   24   21 o   16.859   4.2685   15.239   5.6763   18.480   6.3766 -3.240851 8.537064 
1 1 1    7   24   22 o   12.983   3.9279   11.841   5.3016   14.126   5.7972 -2.284857 7.855824 
1 1 1    7   24   23 o   32.245   3.2806   33.411   4.3059   31.079   4.9507 2.332729 6.561264 
1 1 1    7   24   24 o   36.362   3.1348   33.806   4.2761   38.918   4.5850 -5.112259 6.269569 
1 1 1    7   24   25 o   29.318   4.8944   32.315   4.4069   26.322   8.7406 5.992889 9.788702 
1 1 1    7   24   26 o   21.683   3.7756   11.170   5.3530   32.196   5.3258 -21.02600 7.551102 
1 1 1    7   24   27 o   27.130   4.5122   24.885   6.9078   29.374   5.8070 -4.489052 9.024381 
1 1 1    7   24   28 o   16.171   4.5815   13.889   6.1264   18.453   6.8136 -4.564209 9.162908 
1 1 1    7   24   29 o   13.214   4.2090   13.279   6.1261   13.149   5.7736 0.1299295 8.418043 
1 1 1    7   24   30 o   15.087   4.5300   15.458   6.5051   14.717   6.3061 0.7414312 9.059937 
1 1 1    7   25    0 o   38.189   2.5803   36.087   2.7757   40.290   4.3506 -4.202694 5.160678 
1 1 1    7   25    1 o   37.203   2.1425   38.470   2.4983   35.936   3.4814 2.534157 4.285018 
1 1 1    7   25    2 o   29.888   2.4075   31.334   2.7078   28.441   3.9814 2.893280 4.814950 
1 1 1    7   25    3 o   25.771   2.6223   24.249   3.3781   27.293   4.0117 -3.043774 5.244553 
1 1 1    7   25    4 o   52.742   1.8801   52.662   2.1888   52.823   3.0574 -0.1605530 3.760181 
1 1 1    7   25    5 o   20.698   3.3543   23.503   3.6387   17.893   5.6362 5.610106 6.708688 
1 1 1    7   25    6 o   68.083   2.2873   68.083   2.2873  ?   ?       ?      ? 
1 1 1    7   25    7 o   64.966   2.4921   64.966   2.4921  ?   ?       ?      ? 
1 1 1    7   25    8 o   72.647   2.4972   72.647   2.4972  ?   ?       ?      ? 
1 1 1    7   25    9 o   44.596   2.4113   44.596   2.4113  ?   ?       ?      ? 
1 1 1    7   25   10 o   19.263   4.3436   19.263   4.3436  ?   ?       ?      ? 
1 1 1    7   25   11 o   26.576   3.3514   26.576   3.3514  ?   ?       ?      ? 
1 1 1    7   25   12 o   54.487   2.1979   55.450   2.5534   53.523   3.5782 1.927681 4.395816 
1 1 1    7   25   13 o   19.386   3.8721   20.964   5.3240   17.807   5.6238 3.157036 7.744133 
1 1 1    7   25   14 o   28.139   3.9316   25.706   4.8645   30.572   6.1779 -4.865955 7.863166 
1 1 1    7   25   15 o   14.780   3.7945   12.796   4.9781   16.763   5.7281 -3.966248 7.588935 
1 1 1    7   25   16 o   36.025   2.7912   36.263   3.6258   35.787   4.2446 0.4761086 5.582412 
1 1 1    7   25   17 o   16.954   4.0807   14.925   5.6329   18.983   5.9058 -4.057682 8.161395 
1 1 1    7   25   18 o   41.392   2.5396   40.566   2.8357   42.218   4.2140 -1.651791 5.079240 
1 1 1    7   25   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   25   20 o   41.823   3.4566   29.457   4.7734   54.189   5.0006 -24.73183 6.913167 
1 1 1    7   25   21 o   59.648   2.8091   64.331   3.3716   54.964   4.4941 9.366722 5.618213 
1 1 1    7   25   22 o   27.572   3.7241   30.122   4.4614   25.023   5.9643 5.099123 7.448258 
1 1 1    7   25   23 o   34.146   3.5276   29.375   5.2702   38.917   4.6904 -9.542200 7.055151 
1 1 1    7   25   24 o   35.779   3.1600   36.654   4.1902   34.904   4.7311 1.750011 6.319916 
1 1 1    7   25   25 o   27.279   4.3540   23.332   6.5686   31.226   5.7168 -7.894337 8.708008 
1 1 1    7   25   26 o   31.531   3.4846   29.946   4.5290   33.115   5.2969 -3.169344 6.969116 
1 1 1    7   25   27 o   31.455   3.5588   31.824   4.0410   31.086   5.8593 0.7384834 7.117635 
1 1 1    7   25   28 o   14.513   4.3519   13.362   5.8184   15.664   6.4732 -2.301837 8.703738 
1 1 1    7   25   29 o   16.501   4.4833   14.585   6.2952   18.417   6.3851 -3.831753 8.966519 
1 1 1    7   26    0 o   29.521   2.5291   28.780   3.2491   30.263   3.8767 -1.482916 5.058221 
1 1 1    7   26    1 f   24.153   4.1426   24.515   4.4624   23.790   6.9807 0.7255096 8.285131 
1 1 1    7   26    2 o   14.419   3.6931   15.795   5.2522   13.043   5.1934 2.751158 7.386239 
1 1 1    7   26    3 o   46.775   2.0322   48.814   2.5865   44.736   3.1351 4.078262 4.064335 
1 1 1    7   26    4 o   52.069   2.1772   54.808   2.8109   49.331   3.3256 5.477764 4.354436 
1 1 1    7   26    5 o   32.165   3.7396   33.786   3.3903   30.544   6.6666 3.242250 7.479113 
1 1 1    7   26    6 o   46.651   2.9201   46.651   2.9201  ?   ?       ?      ? 
1 1 1    7   26    7 o   32.733   3.3826   32.733   3.3826  ?   ?       ?      ? 
1 1 1    7   26    8 o   32.847   3.1885   32.847   3.1885  ?   ?       ?      ? 
1 1 1    7   26    9 o   39.539   2.6011   39.539   2.6011  ?   ?       ?      ? 
1 1 1    7   26   10 o   30.900   2.9785   30.900   2.9785  ?   ?       ?      ? 
1 1 1    7   26   11 o   16.136   5.5154   16.136   5.5154  ?   ?       ?      ? 
1 1 1    7   26   12 o   54.483   3.0135   54.483   3.0135  ?   ?       ?      ? 
1 1 1    7   26   13 f   30.072   2.6816   29.031   3.3292   31.113   4.2049 -2.081924 5.363227 
1 1 1    7   26   14 o   15.759   4.3398   12.564   5.1734   18.954   6.9694 -6.389685 8.679693 
1 1 1    7   26   15 o   13.654   3.8113   11.514   4.7978   15.795   5.9232 -4.281317 7.622526 
1 1 1    7   26   16 o   11.191   3.5263   11.981   5.1647   10.401   4.8027 1.579738 7.052667 
1 1 1    7   26   17 o   29.097   3.4776   29.478   4.4224   28.716   5.3683 0.7624702 6.955277 
1 1 1    7   26   18 o   30.859   2.9880   33.614   3.1112   28.104   5.1023 5.509109 5.976038 
1 1 1    7   26   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   26   20 o   15.616   6.0353  ?   ?    15.616   6.0353      ?      ? 
1 1 1    7   26   21 o   52.915   2.5619   58.166   3.1776   47.665   4.0195 10.50129 5.123765 
1 1 1    7   26   22 o   29.748   3.5424   32.683   4.1709   26.812   5.7270 5.870749 7.084866 
1 1 1    7   26   23 o   38.368   3.1482   30.904   4.7957   45.832   4.0801 -14.92803 6.296461 
1 1 1    7   26   24 f   23.053   3.9590   29.440   4.7496   16.666   6.3354 12.77408 7.918100 
1 1 1    7   26   25 o   10.357   3.4725   9.6555   4.6362   11.059   5.1709 -1.403134 6.944959 
1 1 1    7   26   26 o   24.846   4.2376   28.168   5.2669   21.524   6.6400 6.644630 8.475205 
1 1 1    7   26   27 o   22.899   4.1158   24.120   4.8122   21.677   6.6786 2.442532 8.231690 
1 1 1    7   26   28 o   26.299   4.4045   24.317   5.9503   28.281   6.4955 -3.964104 8.808931 
1 1 1    7   27    0 o   19.495   4.3656   14.378   5.0776   24.612   7.1031 -10.23429 8.731296 
1 1 1    7   27    1 o   16.371   4.2304   13.454   4.9484   19.288   6.8629 -5.833515 8.460836 
1 1 1    7   27    2 o   14.142   3.7358   13.198   5.1788   15.085   5.3855 -1.886739 7.471554 
1 1 1    7   27    3 o   16.343   4.4205   13.737   5.3054   18.949   7.0722 -5.211621 8.840952 
1 1 1    7   27    4 o   14.152   3.6001   12.194   4.7390   16.110   5.4207 -3.915436 7.200138 
1 1 1    7   27    5 o   24.937   4.1513   26.868   3.6878   23.007   7.4387 3.861923 8.302618 
1 1 1    7   27    6 o   68.749   2.6370   68.749   2.6370  ?   ?       ?      ? 
1 1 1    7   27    7 o   18.731   4.6532   18.731   4.6532  ?   ?       ?      ? 
1 1 1    7   27    8 o   38.400   3.2921   38.400   3.2921  ?   ?       ?      ? 
1 1 1    7   27    9 o   62.360   2.8859   62.360   2.8859  ?   ?       ?      ? 
1 1 1    7   27   10 o   33.797   4.4552   33.797   4.4552  ?   ?       ?      ? 
1 1 1    7   27   11 o   26.816   3.7737   26.816   3.7737  ?   ?       ?      ? 
1 1 1    7   27   12 o   57.821   3.0425   57.821   3.0425  ?   ?       ?      ? 
1 1 1    7   27   13 o   38.621   3.1717   38.621   3.1717  ?   ?       ?      ? 
1 1 1    7   27   14 o   15.398   4.0614   15.816   5.5856   14.981   5.8976 0.8351355 8.122843 
1 1 1    7   27   15 o   44.139   2.3940   42.846   2.8313   45.432   3.8612 -2.585957 4.788048 
1 1 1    7   27   16 o   39.462   3.1146   39.736   3.3702   39.188   5.2386 0.5481377 6.229109 
1 1 1    7   27   17 o   28.857   3.5172   27.186   5.0312   30.528   4.9164 -3.341343 7.034459 
1 1 1    7   27   18 o   33.975   2.9906   26.186   4.1661   41.764   4.2917 -15.57883 5.981238 
1 1 1    7   27   19 o   23.284   5.6614   23.284   5.6614  ?   ?       ?      ? 
1 1 1    7   27   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   27   21 o   67.955   2.8619   71.965   3.4436   63.944   4.5721 8.021595 5.723848 
1 1 1    7   27   22 o   29.979   3.8484   33.693   4.6330   26.265   6.1461 7.427902 7.696753 
1 1 1    7   27   23 o   17.824   4.3146   18.978   6.1024   16.670   6.1010 2.308374 8.629109 
1 1 1    7   27   24 o   18.312   4.3044   21.306   6.0379   15.319   6.1364 5.986829 8.608809 
1 1 1    7   27   25 f   18.282   4.4353   18.811   6.1846   17.753   6.3590 1.057463 8.870515 
1 1 1    7   27   26 o   11.003   3.6271   10.567   5.0117   11.438   5.2447 -0.8706789 7.254248 
1 1 1    7   28    0 o   21.609   4.2323   21.489   4.4629   21.729   7.1924 -0.2408543 8.464507 
1 1 1    7   28    1 o   37.477   2.2658   35.291   3.1427   39.663   3.2649 -4.372707 4.531689 
1 1 1    7   28    2 o   40.424   3.1967   43.440   2.7696   37.409   5.7624 6.031483 6.393396 
1 1 1    7   28    3 f   12.629   3.9249   11.522   4.7921   13.735   6.2172 -2.213872 7.849708 
1 1 1    7   28    4 o   20.924   4.3056   21.289   4.5727   20.558   7.2968 0.7310543 8.611168 
1 1 1    7   28    5 o   21.138   4.5875   20.807   5.3471   21.469   7.4558 -0.6624947 9.174989 
1 1 1    7   28    6 o   28.951   4.1437   28.951   4.1437  ?   ?       ?      ? 
1 1 1    7   28    7 o   13.697   5.4292   13.697   5.4292  ?   ?       ?      ? 
1 1 1    7   28    8 o   34.715   2.9212   34.715   2.9212  ?   ?       ?      ? 
1 1 1    7   28    9 o   20.080   4.6481   20.080   4.6481  ?   ?       ?      ? 
1 1 1    7   28   10 o   45.188   3.0169   45.188   3.0169  ?   ?       ?      ? 
1 1 1    7   28   11 o   44.802   3.3230   44.802   3.3230  ?   ?       ?      ? 
1 1 1    7   28   12 o   50.965   3.0686   50.965   3.0686  ?   ?       ?      ? 
1 1 1    7   28   13 o   13.759   5.5788   13.759   5.5788  ?   ?       ?      ? 
1 1 1    7   28   14 o   23.941   5.3261   23.941   5.3261  ?   ?       ?      ? 
1 1 1    7   28   15 o   45.488   3.3549   45.488   3.3549  ?   ?       ?      ? 
1 1 1    7   28   16 o   33.115   3.2684   30.971   4.9616   35.260   4.2559 -4.288843 6.536804 
1 1 1    7   28   17 o   30.855   2.9998   29.892   3.5502   31.819   4.8365 -1.927488 5.999631 
1 1 1    7   28   18 o   42.925   2.7615   45.149   3.5490   40.701   4.2317 4.447586 5.522904 
1 1 1    7   28   19 o   14.049   4.0179   14.516   5.7586   13.581   5.6048 0.9353647 8.035879 
1 1 1    7   28   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   28   21 o   20.563   4.1591   17.652   6.0969   23.474   5.6587 -5.821774 8.318256 
1 1 1    7   28   22 o   12.068   3.7846   12.004   5.3018   12.131   5.4024 -0.1273518 7.569297 
1 1 1    7   28   23 o   12.264   3.8677   11.303   5.1537   13.225   5.7685 -1.921206 7.735343 
1 1 1    7   28   24 o   13.575   4.0369   13.959   5.7083   13.190   5.7098 0.7690544 8.073768 
1 1 1    7   28   25 o   13.561   4.0923   13.319   5.6984   13.803   5.8749 -0.4839478 8.184509 
1 1 1    7   29    0 o   21.751   3.4505   19.545   4.8449   23.957   4.9142 -4.412100 6.900914 
1 1 1    7   29    1 f   29.371   3.7643   30.422   3.5155   28.320   6.6574 2.102137 7.528608 
1 1 1    7   29    2 o   18.444   4.3913   17.924   5.3291   18.963   6.9811 -1.038815 8.782673 
1 1 1    7   29    3 o   19.588   3.8693   20.738   5.5557   18.438   5.3869 2.299244 7.738551 
1 1 1    7   29    4 o   19.058   4.6673   18.867   5.8534   19.249   7.2712 -0.3824120 9.334526 
1 1 1    7   29    5 f   15.263   4.3240   16.216   5.7750   14.311   6.4372 1.905080 8.647999 
1 1 1    7   29    6 o   47.684   3.2977   47.684   3.2977  ?   ?       ?      ? 
1 1 1    7   29    7 o   40.913   2.9892   40.913   2.9892  ?   ?       ?      ? 
1 1 1    7   29    8 o   23.503   5.4409   23.503   5.4409  ?   ?       ?      ? 
1 1 1    7   29    9 o   17.878   5.6748   17.878   5.6748  ?   ?       ?      ? 
1 1 1    7   29   10 o   30.599   3.4263   30.599   3.4263  ?   ?       ?      ? 
1 1 1    7   29   11 o   25.869   4.9063   25.869   4.9063  ?   ?       ?      ? 
1 1 1    7   29   12 o   35.015   3.1029   35.015   3.1029  ?   ?       ?      ? 
1 1 1    7   29   13 f   11.510   5.1037   11.510   5.1037  ?   ?       ?      ? 
1 1 1    7   29   14 o   12.378   5.0458   12.378   5.0458  ?   ?       ?      ? 
1 1 1    7   29   15 o   13.058   5.4449   13.058   5.4449  ?   ?       ?      ? 
1 1 1    7   29   16 f   37.874   3.5843   37.874   3.5843  ?   ?       ?      ? 
1 1 1    7   29   17 o   13.484   3.8349   10.895   4.7451   16.074   6.0258 -5.178480 7.669855 
1 1 1    7   29   18 o   30.385   3.5574   29.966   4.4045   30.803   5.5876 -0.8364449 7.114777 
1 1 1    7   29   19 o   18.229   4.4712   21.993   6.6342   14.466   5.9962 7.527472 8.942434 
1 1 1    7   29   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   29   21 o   12.091   5.3678  ?   ?    12.091   5.3678      ?      ? 
1 1 1    7   29   22 o   21.259   3.9686   21.888   4.7318   20.630   6.3726 1.258190 7.937278 
1 1 1    7   29   23 o   17.761   4.5036   14.146   6.2378   21.376   6.4976 -7.229751 9.007200 
1 1 1    7   30    0 o   30.809   3.9113   30.446   4.2602   31.171   6.5607 -0.7254124 7.822592 
1 1 1    7   30    1 o   14.080   4.1122   13.110   5.0760   15.050   6.4711 -1.940365 8.224368 
1 1 1    7   30    2 o   27.278   3.0093   28.115   3.6867   26.440   4.7573 1.675188 6.018641 
1 1 1    7   30    3 o   29.179   4.0987   28.397   4.5180   29.962   6.8400 -1.565552 8.197470 
1 1 1    7   30    4 o   23.845   4.8851   26.405   6.1576   21.285   7.5854 5.120281 9.770123 
1 1 1    7   30    5 o   15.504   4.1311   18.288   5.7061   12.721   5.9755 5.566919 8.262298 
1 1 1    7   30    6 o   17.859   5.2935   17.859   5.2935  ?   ?       ?      ? 
1 1 1    7   30    7 o   28.550   4.4559   28.550   4.4559  ?   ?       ?      ? 
1 1 1    7   30    8 o   20.745   5.7375   20.745   5.7375  ?   ?       ?      ? 
1 1 1    7   30    9 o   20.109   5.0730   20.109   5.0730  ?   ?       ?      ? 
1 1 1    7   30   10 o   13.413   5.5334   13.413   5.5334  ?   ?       ?      ? 
1 1 1    7   30   11 o   15.760   5.2195   15.760   5.2195  ?   ?       ?      ? 
1 1 1    7   30   12 o   16.093   5.8293   16.093   5.8293  ?   ?       ?      ? 
1 1 1    7   30   13 o   25.914   3.9699   25.914   3.9699  ?   ?       ?      ? 
1 1 1    7   30   14 o   14.355   5.5983   14.355   5.5983  ?   ?       ?      ? 
1 1 1    7   30   15 o   19.823   5.8357   19.823   5.8357  ?   ?       ?      ? 
1 1 1    7   30   16 o   13.487   5.3465   13.487   5.3465  ?   ?       ?      ? 
1 1 1    7   30   17 f   15.944   5.8081   15.944   5.8081  ?   ?       ?      ? 
1 1 1    7   30   18 o   21.781   4.3192   20.302   5.9210   23.261   6.2898 -2.959095 8.638333 
1 1 1    7   30   19 o   14.480   4.0975   14.764   5.9100   14.196   5.6771 0.5683718 8.195018 
1 1 1    7   30   20 o   14.183   5.2820   14.183   5.2820  ?   ?       ?      ? 
1 1 1    7   30   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   31    2 o   16.670   4.5599   15.618   5.8778   17.722   6.9729 -2.104514 9.119699 
1 1 1    7   31    3 o   16.525   4.5699   20.029   6.8847   13.022   6.0114 7.006172 9.139807 
1 1 1    7   31    4 o   14.560   4.3349   15.740   6.0513   13.380   6.2087 2.360174 8.669797 
1 1 1    7   31    5 o   15.580   3.9573   16.388   5.5472   14.772   5.6452 1.615524 7.914536 
1 1 1    7   31    6 o   15.478   5.9769   15.478   5.9769  ?   ?       ?      ? 
1 1 1    7   31    7 o   19.157   6.0242   19.157   6.0242  ?   ?       ?      ? 
1 1 1    7   31    8 o   35.578   3.4868   35.578   3.4868  ?   ?       ?      ? 
1 1 1    7   31    9 o   32.299   4.2045   32.299   4.2045  ?   ?       ?      ? 
1 1 1    7   31   10 o   17.389   5.5839   17.389   5.5839  ?   ?       ?      ? 
1 1 1    7   31   11 o   20.785   5.5813   20.785   5.5813  ?   ?       ?      ? 
1 1 1    7   31   12 o   14.848   5.2669   14.848   5.2669  ?   ?       ?      ? 
1 1 1    7   31   13 o   13.868   5.5936   13.868   5.5936  ?   ?       ?      ? 
1 1 1    7   31   14 o   12.903   5.5318   12.903   5.5318  ?   ?       ?      ? 
1 1 1    7   31   15 o   11.980   5.0061   11.980   5.0061  ?   ?       ?      ? 
1 1 1    7   31   16 o   18.054   6.1999   18.054   6.1999  ?   ?       ?      ? 
1 1 1    7   31   17 o   16.102   6.4118   16.102   6.4118  ?   ?       ?      ? 
1 1 1    7   31   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   32    9 o   9.6553   4.4943   9.6553   4.4943  ?   ?       ?      ? 
1 1 1    7   32   10 o   11.075   5.0481   11.075   5.0481  ?   ?       ?      ? 
1 1 1    7   32   11 o   12.431   5.1749   12.431   5.1749  ?   ?       ?      ? 
1 1 1    8  -24    0 o   14.327   4.6636   15.284   6.6912   13.370   6.4981 1.914245 9.327186 
1 1 1    8  -24    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -23    0 o   23.526   5.3220   21.499   7.5098   25.553   7.5430 -4.054409 10.64393 
1 1 1    8  -23    1 o   35.182   5.6472   34.593   6.7543   35.770   9.0524 -1.176922 11.29449 
1 1 1    8  -23    2 o   15.584   4.6790   17.716   7.1659   13.452   6.0184 4.264541 9.357937 
1 1 1    8  -23    3 o   15.484   4.7963   11.062   4.8780   19.906   8.2598 -8.844511 9.592619 
1 1 1    8  -23    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -22    0 o   42.615   4.3567   38.241   5.8155   46.989   6.4887 -8.748196 8.713406 
1 1 1    8  -22    1 o   42.442   4.0611   43.091   5.7080   41.792   5.7784 1.298622 8.122269 
1 1 1    8  -22    2 o   22.236   5.1558   21.017   5.2227   23.456   8.8912 -2.439508 10.31159 
1 1 1    8  -22    3 o   33.825   3.8115   33.316   4.0589   34.333   6.4526 -1.017021 7.623032 
1 1 1    8  -22    4 o   26.407   5.3772   26.407   5.3772  ?   ?       ?      ? 
1 1 1    8  -22    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -22    6 o   14.349   4.7634   13.287   6.2182   15.411   7.2175 -2.123969 9.526772 
1 1 1    8  -22    7 o   18.129   5.1270   19.131   7.5157   17.127   6.9755 2.003981 10.25398 
1 1 1    8  -21    0 o   20.747   5.0325   22.429   7.3884   19.066   6.8347 3.363203 10.06492 
1 1 1    8  -21    1 o   21.959   5.4333   15.640   6.7642   28.277   8.5046 -12.63726 10.86656 
1 1 1    8  -21    2 o   26.217   4.7820   28.753   4.1865   23.681   8.5991 5.072201 9.564031 
1 1 1    8  -21    3 o   25.599   4.0084   28.578   4.2060   22.619   6.8248 5.958406 8.016727 
1 1 1    8  -21    4 o   29.817   5.5403   32.530   7.0616   27.105   8.5388 5.424654 11.08053 
1 1 1    8  -21    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -21    6 o   27.000   5.9084   23.687   7.7238   30.313   8.9432 -6.625784 11.81678 
1 1 1    8  -21    7 o   18.982   5.1403   21.449   7.6928   16.514   6.8201 4.935041 10.28067 
1 1 1    8  -21    8 o   18.086   5.4438   16.557   7.0337   19.615   8.3106 -3.057623 10.88759 
1 1 1    8  -21    9 o   15.440   4.8067   14.989   6.6688   15.890   6.9241 -0.9017162 9.613311 
1 1 1    8  -21   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -20    0 o   31.963   4.1566   29.845   6.8439   34.080   4.7191 -4.234831 8.313195 
1 1 1    8  -20    1 o   18.832   5.3689   17.691   7.0697   19.973   8.0820 -2.281946 10.73779 
1 1 1    8  -20    2 o   17.018   4.1873   19.048   5.3392   14.988   6.4517 4.059934 8.374509 
1 1 1    8  -20    3 o   50.615   4.2945   52.155   5.2299   49.074   6.8130 3.081253 8.588905 
1 1 1    8  -20    4 o   39.499   3.8142   38.725   5.7803   40.273   4.9780 -1.548286 7.628368 
1 1 1    8  -20    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -20    6 o   26.528   8.9098  ?   ?    26.528   8.9098      ?      ? 
1 1 1    8  -20    7 o   20.999   4.3581   23.573   5.0351   18.424   7.1147 5.148296 8.716148 
1 1 1    8  -20    8 o   20.196   5.2597   14.982   5.5721   25.409   8.9224 -10.42723 10.51940 
1 1 1    8  -20    9 o   24.443   4.4812   25.794   5.0141   23.092   7.4286 2.702036 8.962468 
1 1 1    8  -20   10 o   23.979   5.6000   29.533   7.6642   18.426   8.1669 11.10749 11.19995 
1 1 1    8  -20   11 o   18.985   5.3371   18.983   7.4950   18.986   7.6003 -0.2578735E-02 10.67427 
1 1 1    8  -20   12 f   22.471   7.9311   22.471   7.9311  ?   ?       ?      ? 
1 1 1    8  -19    0 o   17.195   5.1189   15.386   6.5817   19.004   7.8419 -3.618141 10.23788 
1 1 1    8  -19    1 o   34.754   3.8809   34.877   5.8052   34.631   5.1521 0.2456894 7.761707 
1 1 1    8  -19    2 o   15.711   4.0878   17.120   5.4102   14.301   6.1295 2.818868 8.175663 
1 1 1    8  -19    3 o   29.003   5.3148   23.627   7.4494   34.379   7.5825 -10.75208 10.62956 
1 1 1    8  -19    4 o   31.400   4.2924   28.818   6.9758   33.982   5.0036 -5.163816 8.584777 
1 1 1    8  -19    5 o   13.844   5.2613   13.844   5.2613  ?   ?       ?      ? 
1 1 1    8  -19    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -19    7 o   39.129   4.3028   31.495   7.1080   46.763   4.8511 -15.26779 8.605573 
1 1 1    8  -19    8 o   18.339   5.4349   17.584   7.2157   19.094   8.1293 -1.510443 10.86977 
1 1 1    8  -19    9 o   16.790   4.9116   16.445   6.9905   17.135   6.9014 -0.6903534 9.823249 
1 1 1    8  -19   10 f   15.044   4.6826   15.887   6.8971   14.201   6.3353 1.686540 9.365124 
1 1 1    8  -19   11 o   15.931   4.6219   12.177   5.1216   19.684   7.6952 -7.507172 9.243766 
1 1 1    8  -19   12 o   12.505   4.0348   11.083   4.9968   13.927   6.3364 -2.843467 8.069583 
1 1 1    8  -19   13 o   13.599   4.4849   12.319   5.8819   14.879   6.7721 -2.559682 8.969844 
1 1 1    8  -19   14 o   12.577   5.9656   12.577   5.9656  ?   ?       ?      ? 
1 1 1    8  -18    0 o   34.917   3.5377   36.084   5.5832   33.750   4.3462 2.334000 7.075433 
1 1 1    8  -18    1 f   47.733   3.1798   48.356   5.0281   47.110   3.8938 1.245773 6.359567 
1 1 1    8  -18    2 o   27.213   5.2748   20.321   7.2454   34.105   7.6681 -13.78412 10.54967 
1 1 1    8  -18    3 o   43.795   4.0953   44.530   5.5455   43.060   6.0277 1.470470 8.190612 
1 1 1    8  -18    4 o   16.853   4.2541   15.983   5.3678   17.724   6.6013 -1.740527 8.508228 
1 1 1    8  -18    5 o   53.710   3.5034   52.744   5.5382   54.677   4.2922 -1.932812 7.006748 
1 1 1    8  -18    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -18    7 o   38.437   3.8275   36.023   5.9558   40.850   4.8090 -4.826714 7.654933 
1 1 1    8  -18    8 f   60.802   4.1474   57.919   5.3247   63.684   6.3603 -5.765171 8.294891 
1 1 1    8  -18    9 o   59.580   4.1406   54.867   5.7343   64.293   5.9745 -9.425785 8.281146 
1 1 1    8  -18   10 f   15.310   4.6926   15.436   6.7325   15.184   6.5388 0.2516279 9.385260 
1 1 1    8  -18   11 o   17.681   5.2129   19.039   7.2515   16.324   7.4907 2.714502 10.42571 
1 1 1    8  -18   12 o   18.898   5.1199   15.837   6.8173   21.959   7.6404 -6.121832 10.23971 
1 1 1    8  -18   13 o   15.192   4.9374   14.609   6.5426   15.776   7.3963 -1.167212 9.874786 
1 1 1    8  -18   14 o   30.064   4.6033   31.572   4.0791   28.556   8.2536 3.016050 9.206533 
1 1 1    8  -18   15 o   22.298   5.4108   26.036   7.6586   18.560   7.6454 7.475937 10.82156 
1 1 1    8  -17    0 o   21.170   3.8680   23.935   5.0175   18.405   5.8882 5.529732 7.736082 
1 1 1    8  -17    1 o   28.627   3.0191   26.542   4.0599   30.712   4.4694 -4.170101 6.038106 
1 1 1    8  -17    2 o   42.991   2.5010   43.022   3.3880   42.959   3.6798 0.6262970E-01 5.001941 
1 1 1    8  -17    3 f   79.083   3.3147   76.367   3.6765   81.800   5.5166 -5.433434 6.629451 
1 1 1    8  -17    4 o   37.790   3.5132   38.221   5.5426   37.359   4.3185 0.8618965 7.026314 
1 1 1    8  -17    5 o   15.834   4.5474   17.920   7.0132   13.748   5.7907 4.172283 9.094837 
1 1 1    8  -17    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -17    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -17    8 o   55.632   3.3646   52.066   5.3105   59.198   4.1328 -7.132504 6.729148 
1 1 1    8  -17    9 o   37.804   4.8259   39.970   5.2294   35.638   8.1123 4.332184 9.651771 
1 1 1    8  -17   10 o   26.732   5.0908   24.730   7.3228   28.734   7.0740 -4.004545 10.18160 
1 1 1    8  -17   11 o   17.563   4.8965   15.818   6.7560   19.308   7.0894 -3.490083 9.793033 
1 1 1    8  -17   12 o   26.889   5.0482   29.126   4.4953   24.652   9.0404 4.473551 10.09637 
1 1 1    8  -17   13 o   19.736   4.6000   17.562   5.7170   21.909   7.2081 -4.346560 9.200028 
1 1 1    8  -17   14 o   23.218   5.9437   19.360   7.4351   27.075   9.2753 -7.715336 11.88748 
1 1 1    8  -17   15 f   15.023   4.7349   13.703   6.3170   16.343   7.0548 -2.639621 9.469703 
1 1 1    8  -17   16 o   17.259   5.2267   14.371   5.8543   20.147   8.6602 -5.776274 10.45336 
1 1 1    8  -17   17 o   15.666   4.8746   14.427   6.5712   16.906   7.2019 -2.478765 9.749276 
1 1 1    8  -16    0 o   95.545   3.1162   95.642   4.4862   95.448   4.3264 0.1940994 6.232499 
1 1 1    8  -16    1 o   22.275   3.6588   17.686   5.1355   26.863   5.2128 -9.177345 7.317585 
1 1 1    8  -16    2 o   41.286   2.5438   41.355   3.4006   41.217   3.7843 0.1379585 5.087694 
1 1 1    8  -16    3 o   29.359   3.0588   30.674   4.0599   28.043   4.5763 2.631069 6.117607 
1 1 1    8  -16    4 o   35.492   2.9161   32.595   4.0416   38.390   4.2048 -5.794998 5.832214 
1 1 1    8  -16    5 o   20.689   3.8983   21.648   4.9677   19.729   6.0092 1.919386 7.796685 
1 1 1    8  -16    6 o   30.577   6.5426   30.577   6.5426  ?   ?       ?      ? 
1 1 1    8  -16    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -16    8 o   28.774   4.4145   32.321   6.0070   25.228   6.4705 7.092289 8.829015 
1 1 1    8  -16    9 o   15.462   4.1798   14.054   5.2539   16.870   6.5022 -2.816712 8.359589 
1 1 1    8  -16   10 o   20.176   4.9841   19.964   5.4889   20.387   8.3210 -0.4222832 9.968279 
1 1 1    8  -16   11 o   27.169   4.0859   28.669   4.3350   25.669   6.9272 3.000294 8.171761 
1 1 1    8  -16   12 o   18.036   5.0780   18.727   7.2163   17.345   7.1464 1.381941 10.15610 
1 1 1    8  -16   13 o   13.566   4.4076   14.607   6.5096   12.525   5.9443 2.081735 8.815286 
1 1 1    8  -16   14 o   19.021   5.1274   19.861   7.4283   18.181   7.0699 1.679979 10.25489 
1 1 1    8  -16   15 o   49.561   4.4970   50.095   4.6239   49.027   7.7145 1.067642 8.994069 
1 1 1    8  -16   16 o   19.911   5.4246   20.640   7.7934   19.182   7.5476 1.458076 10.84914 
1 1 1    8  -16   17 o   19.650   5.6271   22.409   8.0741   16.891   7.8400 5.517437 11.25420 
1 1 1    8  -16   18 o   20.424   4.6247   23.759   5.8036   17.090   7.2020 6.668770 9.249365 
1 1 1    8  -15    0 o   36.235   2.7898   40.049   3.4076   32.422   4.4183 7.627232 5.579698 
1 1 1    8  -15    1 o   18.134   4.2184   17.195   5.8029   19.073   6.1242 -1.877466 8.436782 
1 1 1    8  -15    2 o   65.158   2.5506   66.677   3.3804   63.640   3.8204 3.037075 5.101243 
1 1 1    8  -15    3 f   15.672   4.1018   16.531   5.8262   14.813   5.7754 1.718349 8.203658 
1 1 1    8  -15    4 o   26.752   3.2157   21.326   5.2570   32.178   3.7050 -10.85187 6.431391 
1 1 1    8  -15    5 o   42.585   2.5849   42.560   3.2694   42.610   4.0046 -0.5056381E-01 5.169724 
1 1 1    8  -15    6 o   60.964   2.6405   60.570   3.2181   61.357   4.1873 -0.7872581 5.281068 
1 1 1    8  -15    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -15    8 o   68.584   4.0027   66.224   5.0878   70.944   6.1808 -4.720009 8.005482 
1 1 1    8  -15    9 o   60.281   3.2167   64.113   4.5562   56.449   4.5421 7.664284 6.433484 
1 1 1    8  -15   10 o   38.405   3.8016   39.198   5.2496   37.613   5.5001 1.584446 7.603254 
1 1 1    8  -15   11 o   34.784   5.1325   34.463   6.2526   35.104   8.1410 -0.6403046 10.26504 
1 1 1    8  -15   12 f   48.430   3.6588   52.333   4.9421   44.528   5.3967 7.804878 7.317690 
1 1 1    8  -15   13 o   63.823   3.4795   61.978   5.5175   65.668   4.2409 -3.690331 6.959046 
1 1 1    8  -15   14 o   21.558   5.3344   18.150   5.8740   24.966   8.9062 -6.816158 10.66885 
1 1 1    8  -15   15 o   28.278   4.2316   29.989   4.4346   26.566   7.2085 3.423054 8.463288 
1 1 1    8  -15   16 o   43.902   4.8333   42.252   6.1391   45.551   7.4668 -3.298916 9.666516 
1 1 1    8  -15   17 o   15.907   4.6425   13.585   5.6323   18.228   7.3817 -4.642937 9.285041 
1 1 1    8  -15   18 o   21.145   5.5967   21.494   8.0533   20.796   7.7742 0.6975918 11.19346 
1 1 1    8  -15   19 o   14.955   4.4776   15.727   6.2292   14.182   6.4338 1.545320 8.955281 
1 1 1    8  -15   20 o   31.216   6.7122   35.413   8.4196   27.019   10.456 8.394075 13.42435 
1 1 1    8  -14    0 o   57.933   2.3196   58.784   3.1750   57.081   3.3825 1.702347 4.639121 
1 1 1    8  -14    1 o   88.473   2.8893   87.692   3.8525   89.254   4.3071 -1.562920 5.778649 
1 1 1    8  -14    2 o  108.595   3.6365  108.583   5.0279  108.607   5.2552 -0.2469635E-01 7.272966 
1 1 1    8  -14    3 o  126.130   4.1876  121.968   6.4579  130.291   5.3329 -8.323570 8.375162 
1 1 1    8  -14    4 o   31.777   2.8891   29.785   4.3612   33.769   3.7904 -3.984098 5.778158 
1 1 1    8  -14    5 o   32.453   2.6296   25.184   4.0880   39.722   3.3087 -14.53740 5.259222 
1 1 1    8  -14    6 o   94.948   2.9327  103.041   4.1329   86.855   4.1619 16.18613 5.865387 
1 1 1    8  -14    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -14    8 o   35.116   4.5772  ?   ?    35.116   4.5772      ?      ? 
1 1 1    8  -14    9 o   28.684   3.6116   26.515   5.1095   30.853   5.1057 -4.338902 7.223260 
1 1 1    8  -14   10 o   33.412   5.0584   28.080   7.0138   38.745   7.2909 -10.66498 10.11690 
1 1 1    8  -14   11 o   20.779   4.7773   16.866   7.0002   24.691   6.5029 -7.824837 9.554614 
1 1 1    8  -14   12 o   81.501   3.6862   78.734   6.0890   84.268   4.1565 -5.533707 7.372381 
1 1 1    8  -14   13 o   22.933   5.2229   19.022   5.6508   26.844   8.7853 -7.822498 10.44574 
1 1 1    8  -14   14 o   56.219   3.0768   57.764   3.4761   54.675   5.0778 3.089001 6.153604 
1 1 1    8  -14   15 f   57.234   3.5180   56.082   5.3442   58.386   4.5765 -2.303646 7.035997 
1 1 1    8  -14   16 o   57.152   3.9446   61.196   5.7004   53.107   5.4537 8.089104 7.889109 
1 1 1    8  -14   17 o   15.945   4.3771   16.966   5.8554   14.923   6.5076 2.043022 8.754121 
1 1 1    8  -14   18 o   15.926   4.8580   16.138   7.1180   15.715   6.6132 0.4234943 9.716000 
1 1 1    8  -14   19 o   14.515   4.3711   14.540   5.7927   14.489   6.5476 0.5111217E-01 8.742219 
1 1 1    8  -14   20 o   27.512   5.9564   29.563   8.3765   25.462   8.4705 4.100554 11.91282 
1 1 1    8  -14   21 o   20.186   5.6347   21.658   8.2230   18.714   7.7060 2.944145 11.26942 
1 1 1    8  -13    0 o   62.954   2.5025   62.012   3.5137   63.895   3.5644 -1.882965 5.005062 
1 1 1    8  -13    1 o   81.250   2.8829   79.213   3.9640   83.286   4.1869 -4.072815 5.765740 
1 1 1    8  -13    2 o  138.571   4.9423  144.906   6.6431  132.236   7.3195 12.66937 9.884635 
1 1 1    8  -13    3 o  150.076   4.5297  148.753   6.4817  151.400   6.3293 -2.647430 9.059382 
1 1 1    8  -13    4 o   95.436   3.2160   93.221   4.6705   97.650   4.4222 -4.428925 6.431947 
1 1 1    8  -13    5 o   65.089   2.4685   63.451   3.6011   66.726   3.3773 -3.274876 4.937057 
1 1 1    8  -13    6 o   56.187   2.4441   57.041   3.5987   55.332   3.3080 1.709270 4.888116 
1 1 1    8  -13    7 f   75.739   3.5996   75.739   3.5996  ?   ?       ?      ? 
1 1 1    8  -13    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -13    9 o   38.881   2.8717   41.276   3.3029   36.487   4.6985 4.789104 5.743306 
1 1 1    8  -13   10 o   98.192   3.3598   97.966   4.7549   98.418   4.7480 -0.4521332 6.719592 
1 1 1    8  -13   11 o   70.142   2.9042   67.811   3.9031   72.473   4.3014 -4.661758 5.808306 
1 1 1    8  -13   12 o   22.420   4.6785   23.930   4.4645   20.911   8.2232 3.018963 9.356986 
1 1 1    8  -13   13 o   36.286   3.2668   38.008   3.5369   34.565   5.4935 3.443504 6.533659 
1 1 1    8  -13   14 o   63.695   2.8094   62.192   3.4633   65.199   4.4245 -3.006622 5.618772 
1 1 1    8  -13   15 o   45.943   4.4507   74.805   5.1943   17.081   7.2286 57.72390 8.901329 
1 1 1    8  -13   16 o   28.941   5.0645   28.992   7.6326   28.890   6.6588 0.1015759 10.12900 
1 1 1    8  -13   17 o   35.902   4.5823   31.092   4.2693   40.713   8.1096 -9.620813 9.164694 
1 1 1    8  -13   18 o   25.120   5.4496   26.059   8.1387   24.182   7.2494 1.876822 10.89920 
1 1 1    8  -13   19 o   17.169   5.3132   12.375   5.4903   21.962   9.0981 -9.587696 10.62631 
1 1 1    8  -13   20 o   16.746   4.9947   15.984   7.1869   17.508   6.9382 -1.523284 9.989486 
1 1 1    8  -13   21 o   14.540   4.6828   13.754   6.5200   15.325   6.7235 -1.570623 9.365657 
1 1 1    8  -13   22 o   23.157   5.4931   21.326   6.8683   24.988   8.5745 -3.662460 10.98611 
1 1 1    8  -12    0 o  136.713   4.3846  137.524   5.6602  135.901   6.6979 1.623642 8.769236 
1 1 1    8  -12    1 o   91.074   3.2262   86.124   5.0050   96.025   4.0722 -9.900986 6.452352 
1 1 1    8  -12    2 o   69.714   2.7022   69.253   3.6439   70.175   3.9913 -0.9222183 5.404494 
1 1 1    8  -12    3 f  136.425   4.2598  137.539   6.2478  135.311   5.7920 2.227982 8.519536 
1 1 1    8  -12    4 o  162.133   5.7372  168.973   8.1547  155.293   8.0722 13.67944 11.47431 
1 1 1    8  -12    5 o   18.048   3.9821   15.167   5.7914   20.930   5.4669 -5.762400 7.964114 
1 1 1    8  -12    6 o  129.712   4.5798  142.155   6.1535  117.269   6.7846 24.88596 9.159505 
1 1 1    8  -12    7 o  113.919   4.5097  121.265   5.5057  106.572   7.1439 14.69310 9.019327 
1 1 1    8  -12    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -12    9 o   89.588   3.2850   89.733   4.1791   89.442   5.0694 0.2909622 6.569921 
1 1 1    8  -12   10 o   97.556   3.0530   97.058   4.0672   98.055   4.5543 -0.9971390 6.106049 
1 1 1    8  -12   11 o  106.034   3.6473  104.928   4.8578  107.140   5.4417 -2.211708 7.294574 
1 1 1    8  -12   12 f   70.629   3.4121   80.107   3.9221   61.150   5.5845 18.95693 6.824142 
1 1 1    8  -12   13 o   40.875   2.9711   37.871   3.8860   43.879   4.4955 -6.007942 5.942264 
1 1 1    8  -12   14 o   84.229   2.9596   81.847   4.0058   86.611   4.3577 -4.764229 5.919167 
1 1 1    8  -12   15 f   57.766   3.4759   63.749   4.8266   51.782   5.0030 11.96769 6.951701 
1 1 1    8  -12   16 o   22.172   5.2074   26.087   7.7687   18.257   6.9367 7.829548 10.41489 
1 1 1    8  -12   17 o   19.929   4.1351   25.626   5.4510   14.232   6.2195 11.39329 8.270132 
1 1 1    8  -12   18 o   18.348   5.2423   20.351   7.9472   16.345   6.8388 4.006361 10.48460 
1 1 1    8  -12   19 o   31.306   4.3796   42.008   3.8713   20.605   7.8573 21.40261 8.759190 
1 1 1    8  -12   20 o   29.698   5.8979   29.525   8.4857   29.870   8.1934 -0.3455276 11.79571 
1 1 1    8  -12   21 o   28.812   5.5098   36.800   7.7912   20.823   7.7927 15.97721 11.01953 
1 1 1    8  -12   22 o   22.690   5.3907   22.511   6.7996   22.869   8.3668 -0.3580093 10.78134 
1 1 1    8  -12   23 o   19.147   5.2514   19.120   6.8527   19.173   7.9592 -0.5269623E-01 10.50277 
1 1 1    8  -11    0 o   96.972   3.1056   95.621   4.6161   98.322   4.1558 -2.701233 6.211229 
1 1 1    8  -11    1 o   23.775   3.0284   22.817   4.7735   24.733   3.7281 -1.915251 6.056818 
1 1 1    8  -11    2 o  109.811   3.6060  108.816   5.2934  110.805   4.8983 -1.989403 7.212042 
1 1 1    8  -11    3 o  102.859   3.3406  102.301   4.9310  103.417   4.5084 -1.115578 6.681287 
1 1 1    8  -11    4 o  126.079   4.1409  127.420   5.2157  124.739   6.4330 2.681541 8.281726 
1 1 1    8  -11    5 o  106.230   3.5144  105.399   5.0628  107.061   4.8756 -1.662064 7.028724 
1 1 1    8  -11    6 o  157.313   5.6372  159.712   7.4338  154.915   8.4766 4.797089 11.27445 
1 1 1    8  -11    7 f   91.636   3.1735   91.507   4.4653   91.766   4.5108 -0.2591248 6.347093 
1 1 1    8  -11    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -11    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -11   10 o   46.892   2.6547   44.125   3.5965   49.658   3.9058 -5.533691 5.309388 
1 1 1    8  -11   11 o   85.770   3.1341   87.627   4.2846   83.913   4.5752 3.714294 6.268196 
1 1 1    8  -11   12 o   92.601   3.1883   94.887   4.5217   90.314   4.4963 4.572754 6.376691 
1 1 1    8  -11   13 o   58.450   2.7749   57.506   3.6448   59.394   4.1851 -1.888283 5.549716 
1 1 1    8  -11   14 o  100.265   3.4590   97.344   4.7081  103.186   5.0687 -5.842278 6.917936 
1 1 1    8  -11   15 o   35.834   4.1927   37.351   6.1463   34.317   5.7043 3.033955 8.385492 
1 1 1    8  -11   16 o   33.023   4.5729   35.141   6.8966   30.905   6.0070 4.236231 9.145892 
1 1 1    8  -11   17 o   19.213   4.4203   21.841   5.6842   16.586   6.7711 5.254942 8.840658 
1 1 1    8  -11   18 o   21.727   5.3652   21.182   8.0062   22.273   7.1443 -1.091213 10.73038 
1 1 1    8  -11   19 o   24.057   3.8529   33.785   4.2739   14.328   6.4119 19.45633 7.705797 
1 1 1    8  -11   20 o   32.275   5.2742   29.491   8.2527   35.059   6.5699 -5.568129 10.54844 
1 1 1    8  -11   21 o   21.417   5.6207   24.226   8.4939   18.607   7.3635 5.618462 11.24134 
1 1 1    8  -11   22 f   20.308   5.1146   20.594   6.8642   20.023   7.5843 0.5716743 10.22929 
1 1 1    8  -11   23 o   15.211   4.6600   15.311   6.2949   15.112   6.8730 0.1992683 9.320065 
1 1 1    8  -11   24 o   14.332   4.7438   13.936   6.6498   14.729   6.7672 -0.7935419 9.487656 
1 1 1    8  -10    0 o  121.091   3.8372  122.675   6.0261  119.507   4.7521 3.167549 7.674376 
1 1 1    8  -10    1 o   70.275   2.6581   69.538   3.8034   71.012   3.7143 -1.474403 5.316135 
1 1 1    8  -10    2 o  104.116   3.2831  103.476   4.9522  104.757   4.3118 -1.280960 6.566288 
1 1 1    8  -10    3 o   92.125   2.9600   95.236   4.2789   89.014   4.0913 6.221573 5.920078 
1 1 1    8  -10    4 o  119.672   3.8331  120.282   5.6823  119.062   5.1462 1.220047 7.666274 
1 1 1    8  -10    5 o   46.521   2.0616   49.340   2.5808   43.701   3.2155 5.639462 4.123107 
1 1 1    8  -10    6 o  151.414   5.4163  158.286   6.8296  144.541   8.4084 13.74585 10.83262 
1 1 1    8  -10    7 o  113.538   3.5666  111.886   5.2622  115.191   4.8158 -3.305191 7.133264 
1 1 1    8  -10    8 o   86.802   4.8837   86.802   4.8837  ?   ?       ?      ? 
1 1 1    8  -10    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8  -10   10 o   42.645   2.8070   40.584   3.8858   44.705   4.0519 -4.121010 5.614069 
1 1 1    8  -10   11 o   45.810   2.7924   44.733   3.7685   46.887   4.1217 -2.153580 5.584818 
1 1 1    8  -10   12 o   96.871   3.5823  100.259   4.7726   93.482   5.3435 6.776527 7.164568 
1 1 1    8  -10   13 o   98.961   3.5036   95.097   4.9914  102.825   4.9181 -7.728142 7.007228 
1 1 1    8  -10   14 o  114.240   3.9875  113.709   5.2674  114.772   5.9879 -1.062553 7.974989 
1 1 1    8  -10   15 o   52.528   3.0289   59.173   3.5054   45.883   4.9406 13.28975 6.057844 
1 1 1    8  -10   16 o   21.551   4.7080   21.885   6.1769   21.216   7.1068 0.6683140 9.415974 
1 1 1    8  -10   17 o   30.687   3.9075   43.920   3.5559   17.455   6.9591 26.46538 7.814988 
1 1 1    8  -10   18 o   15.518   4.8048   16.304   7.1489   14.733   6.4216 1.571443 9.609507 
1 1 1    8  -10   19 o   19.663   4.6464   22.040   6.2157   17.286   6.9080 4.754269 9.292743 
1 1 1    8  -10   20 o   36.989   4.8809   34.436   7.7543   39.542   5.9298 -5.106087 9.761749 
1 1 1    8  -10   21 o   23.398   5.3789   31.156   8.3077   15.640   6.8347 15.51573 10.75781 
1 1 1    8  -10   22 o   49.101   3.4884   50.407   3.9525   47.796   5.7494 2.611279 6.976897 
1 1 1    8  -10   23 f   22.227   5.7678   24.231   8.5909   20.222   7.6986 4.009562 11.53567 
1 1 1    8  -10   24 o   19.289   5.9400   18.357   7.8431   20.222   8.9230 -1.864870 11.88000 
1 1 1    8  -10   25 o   30.326   6.4476   28.495   9.1724   32.157   9.0638 -3.661884 12.89519 
1 1 1    8   -9    0 o  109.829   3.8693  110.735   5.4850  108.923   5.4589 1.811768 7.738535 
1 1 1    8   -9    1 o   91.913   3.0772   92.674   4.6478   91.152   4.0343 1.521736 6.154461 
1 1 1    8   -9    2 o  112.945   3.5798  114.053   4.9373  111.838   5.1850 2.214531 7.159673 
1 1 1    8   -9    3 o  120.440   3.8146  120.058   5.7952  120.822   4.9620 -0.7634735 7.629267 
1 1 1    8   -9    4 o   65.875   2.3004   66.909   3.4775   64.841   3.0124 2.068459 4.600826 
1 1 1    8   -9    5 o  105.541   3.4809  105.642   5.1415  105.440   4.6938 0.2023468 6.961801 
1 1 1    8   -9    6 o   17.717   3.1039   18.876   3.9890   16.558   4.7566 2.318253 6.207810 
1 1 1    8   -9    7 o   98.904   3.0000   99.880   4.2668   97.928   4.2184 1.951988 6.000009 
1 1 1    8   -9    8 f  111.966   3.6053  108.940   5.3890  114.993   4.7908 -6.052841 7.210586 
1 1 1    8   -9    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -9   10 o   64.118   2.3999   62.594   3.4148   65.641   3.3730 -3.047455 4.799859 
1 1 1    8   -9   11 o   69.306   2.7566   67.984   3.7924   70.628   4.0016 -2.643806 5.513178 
1 1 1    8   -9   12 o   30.277   3.6071   43.777   3.6877   16.777   6.2004 26.99945 7.214184 
1 1 1    8   -9   13 o  168.370   5.5444  176.671   7.0292  160.069   8.5762 16.60289 11.08880 
1 1 1    8   -9   14 o   24.115   4.3590   22.756   6.2880   25.473   6.0386 -2.716684 8.717978 
1 1 1    8   -9   15 o   54.140   2.3490   53.693   3.4127   54.586   3.2286 -0.8934555 4.697909 
1 1 1    8   -9   16 o  102.046   3.9956  100.545   5.2233  103.547   6.0479 -3.001877 7.991257 
1 1 1    8   -9   17 o   93.244   3.7613   90.876   4.7972   95.613   5.7944 -4.737312 7.522556 
1 1 1    8   -9   18 o   17.482   4.5754   17.724   5.9634   17.239   6.9408 0.4848881 9.150770 
1 1 1    8   -9   19 o   64.698   3.7764   61.739   6.0013   67.657   4.5859 -5.917385 7.552840 
1 1 1    8   -9   20 o   15.058   4.7497   17.035   7.3637   13.081   6.0013 3.953963 9.499486 
1 1 1    8   -9   21 o   59.523   3.9911   63.950   3.8620   55.095   6.9858 8.854874 7.982224 
1 1 1    8   -9   22 o   31.712   4.2627   28.706   5.4500   34.719   6.5559 -6.013605 8.525388 
1 1 1    8   -9   23 o   17.168   5.2921   16.331   7.3094   18.005   7.6550 -1.673283 10.58429 
1 1 1    8   -9   24 o   38.804   5.4173   42.137   7.0000   35.471   8.2697 6.666229 10.83452 
1 1 1    8   -9   25 o   28.077   5.6512   31.380   8.3900   24.774   7.5732 6.605808 11.30241 
1 1 1    8   -9   26 o   14.478   4.7636   14.119   6.7383   14.836   6.7352 -0.7162819 9.527190 
1 1 1    8   -8    0 o  116.506   3.9115  117.569   5.7147  115.444   5.3423 2.124870 7.822943 
1 1 1    8   -8    1 o   99.788   3.3670  104.524   4.2815   95.052   5.1976 9.471817 6.733974 
1 1 1    8   -8    2 f  146.028   4.2461  146.949   5.6037  145.107   6.3808 1.842575 8.492102 
1 1 1    8   -8    3 f   83.341   2.9291   87.041   4.0836   79.641   4.2004 7.400169 5.858246 
1 1 1    8   -8    4 o  196.077   5.5586  197.095   8.1117  195.059   7.6022 2.035400 11.11725 
1 1 1    8   -8    5 o  130.950   4.3601  131.156   5.4788  130.743   6.7841 0.4129944 8.720223 
1 1 1    8   -8    6 o   82.330   2.6900   82.311   4.2059   82.349   3.3548 -0.3836060E-01 5.379989 
1 1 1    8   -8    7 o   26.107   2.4599   23.971   3.7346   28.244   3.2027 -4.272697 4.919827 
1 1 1    8   -8    8 o   40.441   2.3329   41.574   3.4381   39.309   3.1541 2.264957 4.665748 
1 1 1    8   -8    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -8   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -8   11 o  182.572   5.7614  184.739   8.1904  180.405   8.1051 4.333893 11.52285 
1 1 1    8   -8   12 o   66.426   2.7032   63.819   3.6540   69.033   3.9846 -5.213879 5.406336 
1 1 1    8   -8   13 o   89.643   2.9965   88.514   4.5325   90.772   3.9209 -2.258095 5.993048 
1 1 1    8   -8   14 o   69.927   3.8911   69.927   3.8911  ?   ?       ?      ? 
1 1 1    8   -8   15 f   73.498   2.8323   71.794   3.7321   75.201   4.2613 -3.406898 5.664566 
1 1 1    8   -8   16 o   53.304   4.1493   77.220   3.6872   29.388   7.4344 47.83184 8.298501 
1 1 1    8   -8   17 o   90.994   3.4675   90.953   4.1567   91.036   5.5512 -0.8248901E-01 6.934953 
1 1 1    8   -8   18 o   73.020   2.6705   73.210   3.7194   72.830   3.8331 0.3799057 5.340969 
1 1 1    8   -8   19 o   48.093   3.6090   44.388   5.8435   51.798   4.2369 -7.410736 7.217929 
1 1 1    8   -8   20 o   38.462   4.1545   55.241   3.2093   21.682   7.6643 33.55872 8.309084 
1 1 1    8   -8   21 o   15.724   4.5856   14.584   5.9375   16.864   6.9899 -2.279929 9.171260 
1 1 1    8   -8   22 o   20.044   5.5519   21.727   8.1947   18.361   7.4928 3.365971 11.10380 
1 1 1    8   -8   23 o   48.930   5.3697   50.879   6.3714   46.980   8.6453 3.899670 10.73947 
1 1 1    8   -8   24 o   31.607   5.3327   35.241   7.7227   27.972   7.3562 7.269857 10.66549 
1 1 1    8   -8   25 o   25.024   4.5271   30.463   5.0370   19.585   7.5237 10.87810 9.054173 
1 1 1    8   -8   26 o   17.744   4.5539   20.771   6.2873   14.717   6.5895 6.054508 9.107819 
1 1 1    8   -8   27 o   14.496   4.5031   13.133   5.7479   15.860   6.9335 -2.727509 9.006249 
1 1 1    8   -7    0 o  423.605   13.448  431.618   18.594  415.593   19.432 16.02512 26.89510 
1 1 1    8   -7    1 o  205.302   5.9539  210.146   8.9003  200.458   7.9106 9.687439 11.90774 
1 1 1    8   -7    2 o  193.486   5.6775  191.549   7.3439  195.422   8.6604 -3.872879 11.35501 
1 1 1    8   -7    3 o  309.006   10.676  315.497   14.971  302.516   15.225 12.98190 21.35241 
1 1 1    8   -7    4 o  109.262   3.6429  106.231   5.3148  112.293   4.9835 -6.061478 7.285795 
1 1 1    8   -7    5 o  161.078   4.7047  166.445   6.3865  155.711   6.9101 10.73418 9.409401 
1 1 1    8   -7    6 o  137.646   3.9110  134.947   5.2820  140.345   5.7692 -5.398392 7.821995 
1 1 1    8   -7    7 o  133.602   4.4518  134.747   5.8476  132.456   6.7141 2.290497 8.903612 
1 1 1    8   -7    8 o   83.462   2.9209   83.489   3.8614   83.434   4.3837 0.5512238E-01 5.841870 
1 1 1    8   -7    9 o   74.471   3.8706   74.471   3.8706  ?   ?       ?      ? 
1 1 1    8   -7   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -7   11 o   46.057   2.6935   47.591   3.5585   44.524   4.0445 3.067745 5.387078 
1 1 1    8   -7   12 o  116.200   4.2632  129.601   5.6020  102.799   6.4278 26.80234 8.526415 
1 1 1    8   -7   13 o   96.526   3.4122  100.083   4.2438   92.969   5.3443 7.113815 6.824309 
1 1 1    8   -7   14 o   43.942   2.8110   44.544   3.7646   43.339   4.1756 1.204624 5.622088 
1 1 1    8   -7   15 o   68.523   3.5155   68.523   3.5155  ?   ?       ?      ? 
1 1 1    8   -7   16 o   91.841   3.2047   91.206   4.0732   92.476   4.9485 -1.270348 6.409320 
1 1 1    8   -7   17 o   54.740   4.0627   78.248   3.7461   31.232   7.2104 47.01585 8.125483 
1 1 1    8   -7   18 o   74.558   3.0969   71.848   3.7686   77.268   4.9154 -5.419350 6.193797 
1 1 1    8   -7   19 o   27.150   3.5801   40.393   3.6395   13.907   6.1664 26.48604 7.160296 
1 1 1    8   -7   20 o   25.019   5.3731   23.552   8.1908   26.486   6.9563 -2.933432 10.74614 
1 1 1    8   -7   21 o   56.694   3.8088   57.942   5.5452   55.447   5.2228 2.495213 7.617548 
1 1 1    8   -7   22 o   34.926   4.0543   29.539   5.8832   40.313   5.5802 -10.77433 8.108652 
1 1 1    8   -7   23 o   31.967   4.2496   33.019   5.1267   30.914   6.7789 2.104816 8.499207 
1 1 1    8   -7   24 o   49.325   3.1858   49.071   3.9619   49.579   4.9902 -0.5077553 6.371678 
1 1 1    8   -7   25 o   13.818   4.2480   13.946   5.8368   13.690   6.1738 0.2562590 8.496062 
1 1 1    8   -7   26 o   23.887   5.0820   25.026   6.3488   22.748   7.9372 2.278517 10.16395 
1 1 1    8   -7   27 o   20.069   5.2200   22.181   7.3246   17.957   7.4393 4.223843 10.43996 
1 1 1    8   -6    0 o  327.242   10.295  334.188   14.094  320.296   15.011 13.89279 20.59090 
1 1 1    8   -6    1 o  100.866   3.1504  100.623   4.7218  101.109   4.1720 -0.4863968 6.300851 
1 1 1    8   -6    2 o  182.313   5.6044  186.352   7.6695  178.274   8.1741 8.077255 11.20876 
1 1 1    8   -6    3 o   69.730   2.3931   69.413   3.3623   70.046   3.4063 -0.6326218 4.786208 
1 1 1    8   -6    4 o   78.348   2.8867   81.508   3.7259   75.189   4.4101 6.319077 5.773309 
1 1 1    8   -6    5 o  174.888   5.8847  176.464   7.8470  173.312   8.7718 3.152176 11.76947 
1 1 1    8   -6    6 o  138.210   3.9033  140.791   5.7587  135.628   5.2707 5.163269 7.806549 
1 1 1    8   -6    7 o  125.909   4.0552  133.028   6.3709  118.790   5.0190 14.23801 8.110428 
1 1 1    8   -6    8 o   25.435   2.4122   30.895   2.8959   19.975   3.8587 10.92089 4.824498 
1 1 1    8   -6    9 o   54.810   2.5760   73.266   3.1601   36.354   4.0690 36.91183 5.152019 
1 1 1    8   -6   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -6   11 o   94.830   3.1139   96.935   4.3256   92.724   4.4804 4.210785 6.227743 
1 1 1    8   -6   12 o  135.134   4.6451  136.160   6.2585  134.108   6.8657 2.051376 9.290107 
1 1 1    8   -6   13 o   74.929   2.7622   73.551   3.9418   76.307   3.8704 -2.756065 5.524340 
1 1 1    8   -6   14 o   23.464   3.2988   33.534   3.5059   13.394   5.5889 20.14042 6.597522 
1 1 1    8   -6   15 o   92.977   3.2144   90.253   4.2555   95.702   4.8187 -5.449051 6.428761 
1 1 1    8   -6   16 o  126.492   4.6137  125.899   6.1397  127.084   6.8884 -1.184715 9.227462 
1 1 1    8   -6   17 o  138.964   4.8801  136.013   6.1964  141.916   7.5408 -5.902924 9.760105 
1 1 1    8   -6   18 o   24.721   4.3115   23.650   5.3045   25.792   6.7984 -2.141476 8.622992 
1 1 1    8   -6   19 o   23.796   4.6110   25.593   5.9509   21.999   7.0450 3.594088 9.221989 
1 1 1    8   -6   20 o   26.975   4.0047   33.463   4.0216   20.486   6.9266 12.97730 8.009452 
1 1 1    8   -6   21 o   47.277   3.4010   46.960   3.8096   47.595   5.6350 -0.6348991 6.801968 
1 1 1    8   -6   22 o   81.277   3.3338   83.147   4.2727   79.408   5.1186 3.739037 6.667509 
1 1 1    8   -6   23 o   18.506   4.5945   19.768   6.0490   17.244   6.9171 2.523767 9.188940 
1 1 1    8   -6   24 o   74.519   4.2224   75.090   6.7595   73.948   5.0619 1.142494 8.444754 
1 1 1    8   -6   25 o   17.900   5.0763   14.904   6.9257   20.896   7.4236 -5.992409 10.15259 
1 1 1    8   -6   26 o   33.912   5.3430   34.388   8.2458   33.436   6.7967 0.9520340 10.68591 
1 1 1    8   -6   27 o   19.275   4.5361   24.836   6.4835   13.714   6.3458 11.12143 9.072187 
1 1 1    8   -6   28 o   14.301   4.8268   9.9410   4.7956   18.661   8.3783 -8.720192 9.653669 
1 1 1    8   -5    0 o  132.401   3.8506  130.226   5.3953  134.576   5.4954 -4.349487 7.701208 
1 1 1    8   -5    1 o   32.213   1.7149   32.904   2.2929   31.522   2.5507 1.382202 3.429843 
1 1 1    8   -5    2 o  150.443   5.0691  139.452   7.5932  161.435   6.7176 -21.98329 10.13818 
1 1 1    8   -5    3 f  174.240   8.2671  ?   ?   174.240   8.2671      ?      ? 
1 1 1    8   -5    4 o  343.137   10.907  355.155   17.103  331.119   13.541 24.03534 21.81475 
1 1 1    8   -5    5 o  179.478   5.7693  180.206   7.3678  178.750   8.8801 1.456207 11.53869 
1 1 1    8   -5    6 o  283.091   8.3606  292.535   12.334  273.647   11.290 18.88864 16.72124 
1 1 1    8   -5    7 o  235.431   7.6796  249.995   12.127  220.867   9.4260 29.12770 15.35924 
1 1 1    8   -5    8 o   79.479   2.6046   97.655   3.0352   61.303   4.2336 36.35197 5.209236 
1 1 1    8   -5    9 o  152.766   5.9371  207.167   6.6073   98.366   9.8660 108.8007 11.87412 
1 1 1    8   -5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -5   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -5   12 o   75.164   2.7254   73.929   4.0615   76.398   3.6354 -2.469223 5.450883 
1 1 1    8   -5   13 o   44.422   2.3177   43.212   3.1152   45.633   3.4324 -2.420826 4.635309 
1 1 1    8   -5   14 o  153.829   5.5293  176.725   6.6682  130.933   8.8219 45.79211 11.05852 
1 1 1    8   -5   15 o   92.980   3.2501   90.504   4.4997   95.456   4.6910 -4.951309 6.500214 
1 1 1    8   -5   16 o   33.474   3.4931   49.234   2.7954   17.714   6.4026 31.52020 6.986235 
1 1 1    8   -5   17 o   62.522   2.7771   62.502   3.8030   62.543   4.0480 -0.4081345E-01 5.554171 
1 1 1    8   -5   18 o   59.007   2.9781   63.893   3.5261   54.121   4.8003 9.771439 5.956194 
1 1 1    8   -5   19 o   33.871   3.4656   33.041   4.3518   34.701   5.3948 -1.660603 6.931271 
1 1 1    8   -5   20 o   49.594   3.0924   44.481   4.3180   54.707   4.4278 -10.22680 6.184755 
1 1 1    8   -5   21 o   35.772   4.1077   49.607   3.8653   21.937   7.2494 27.67034 8.215465 
1 1 1    8   -5   22 f   68.568   3.6221   70.761   5.4247   66.375   4.8011 4.385551 7.244171 
1 1 1    8   -5   23 o   63.181   3.5147   62.564   5.2892   63.797   4.6299 -1.232502 7.029380 
1 1 1    8   -5   24 o   37.379   4.6935   32.118   7.7410   42.641   5.3097 -10.52288 9.387027 
1 1 1    8   -5   25 o   27.967   5.3344   34.532   7.7910   21.401   7.2886 13.13139 10.66874 
1 1 1    8   -5   26 o   14.901   4.7572   14.829   6.9199   14.973   6.5297 -0.1441450 9.514314 
1 1 1    8   -5   27 f   47.845   4.5018   47.556   6.8976   48.133   5.7867 -0.5769043 9.003508 
1 1 1    8   -5   28 o   35.814   6.0139   41.027   8.7978   30.601   8.2016 10.42615 12.02777 
1 1 1    8   -5   29 o   14.735   4.4752   16.325   6.5371   13.145   6.1135 3.179810 8.950304 
1 1 1    8   -4    0 o  403.910   14.505  ?   ?   403.910   14.505      ?      ? 
1 1 1    8   -4    1 o   38.745   1.6264   36.881   2.4066   40.609   2.1883 -3.727791 3.252704 
1 1 1    8   -4    2 f  190.242   7.6653  ?   ?   190.242   7.6653      ?      ? 
1 1 1    8   -4    3 o   81.042   2.6235   82.125   3.8620   79.959   3.5518 2.165794 5.246935 
1 1 1    8   -4    4 o  226.134   6.7772  225.977   9.3903  226.291   9.7746 -0.3136597 13.55437 
1 1 1    8   -4    5 o  230.815   6.8360  223.722   10.190  237.908   9.1154 -14.18607 13.67199 
1 1 1    8   -4    6 o  126.906   3.8545  143.765   5.1784  110.047   5.7109 33.71788 7.709083 
1 1 1    8   -4    7 o   86.937   2.9615   88.293   3.8371   85.581   4.5121 2.712257 5.923008 
1 1 1    8   -4    8 o  156.938   4.4718  155.593   6.4299  158.283   6.2163 -2.690659 8.943511 
1 1 1    8   -4    9 o  149.230   5.0955  150.392   7.3523  148.067   7.0568 2.324738 10.19090 
1 1 1    8   -4   10 o  107.303   4.6532  107.303   4.6532  ?   ?       ?      ? 
1 1 1    8   -4   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -4   12 o   51.103   2.2977   49.603   3.4416   52.603   3.0451 -2.999950 4.595380 
1 1 1    8   -4   13 f   56.568   2.1535   54.988   2.9741   58.147   3.1152 -3.158653 4.306976 
1 1 1    8   -4   14 o  116.940   4.7340  155.942   5.3105   77.937   7.8386 78.00500 9.468075 
1 1 1    8   -4   15 o   92.647   3.2529   92.108   4.6001   93.187   4.6003 -1.079231 6.505707 
1 1 1    8   -4   16 o   41.163   3.5103   57.301   3.0236   25.024   6.3360 32.27718 7.020526 
1 1 1    8   -4   17 o   77.272   2.8790   76.134   3.7826   78.410   4.3412 -2.275764 5.757988 
1 1 1    8   -4   18 o   33.174   3.8432   34.984   4.7910   31.364   6.0107 3.619596 7.686488 
1 1 1    8   -4   19 o   59.594   2.8868   58.164   3.7001   61.024   4.4320 -2.860165 5.773504 
1 1 1    8   -4   20 o   38.711   3.1726   37.657   3.8588   39.765   5.0371 -2.107956 6.345266 
1 1 1    8   -4   21 o   51.602   3.0682   55.537   3.5265   47.667   5.0218 7.870186 6.136332 
1 1 1    8   -4   22 o   40.896   3.9366   53.724   3.3329   28.067   7.1329 25.65728 7.873149 
1 1 1    8   -4   23 o   68.424   3.1588   69.117   3.7893   67.730   5.0551 1.387177 6.317636 
1 1 1    8   -4   24 o   46.517   3.2416   47.066   4.0208   45.968   5.0859 1.097221 6.483284 
1 1 1    8   -4   25 o   43.842   3.4504   43.729   4.3013   43.954   5.3964 -0.2251740 6.900891 
1 1 1    8   -4   26 o   36.607   3.7461   36.367   4.5393   36.847   5.9606 -0.4797668 7.492268 
1 1 1    8   -4   27 o   25.928   4.8281   26.079   6.1468   25.778   7.4469 0.3009300 9.656108 
1 1 1    8   -4   28 o   22.140   5.5112   29.101   8.7408   15.180   6.7151 13.92101 11.02243 
1 1 1    8   -4   29 o   20.579   6.2016   19.791   8.5145   21.367   9.0191 -1.575659 12.40325 
1 1 1    8   -4   30 o   13.736   4.4058   11.709   5.4949   15.763   6.8884 -4.053679 8.811596 
1 1 1    8   -3    0 o   68.856   3.2958   68.856   3.2958  ?   ?       ?      ? 
1 1 1    8   -3    1 o   75.847   2.8804   68.326   5.0558   83.369   2.7612 -15.04247 5.760706 
1 1 1    8   -3    2 o  230.222   6.4909  229.579   9.0807  230.865   9.2772 -1.285721 12.98172 
1 1 1    8   -3    3 o   87.932   2.5243   87.991   3.5809   87.872   3.5590 0.1185760 5.048673 
1 1 1    8   -3    4 f  165.568   6.9222  ?   ?   165.568   6.9222      ?      ? 
1 1 1    8   -3    5 o  226.529   7.1631  235.642   10.817  217.416   9.3938 18.22559 14.32628 
1 1 1    8   -3    6 o  416.988   13.831  418.133   20.557  415.843   18.509 2.290039 27.66177 
1 1 1    8   -3    7 o  146.074   4.2488  154.493   5.9408  137.655   6.0757 16.83781 8.497530 
1 1 1    8   -3    8 f  334.737   15.251  334.737   15.251  ?   ?       ?      ? 
1 1 1    8   -3    9 o   80.378   2.7328   90.070   3.7801   70.686   3.9477 19.38425 5.465642 
1 1 1    8   -3   10 o  258.139   6.9099  260.759   9.7626  255.519   9.7816 5.239395 13.81989 
1 1 1    8   -3   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -3   12 o  189.635   7.2957  ?   ?   189.635   7.2957      ?      ? 
1 1 1    8   -3   13 o   78.957   2.7031   80.049   3.9570   77.865   3.6835 2.184105 5.406158 
1 1 1    8   -3   14 o  161.200   4.8312  162.592   6.4934  159.808   7.1552 2.783997 9.662401 
1 1 1    8   -3   15 o   65.701   2.5145   66.309   3.6267   65.094   3.4839 1.214439 5.028943 
1 1 1    8   -3   16 o   61.643   2.5747   59.039   3.5511   64.247   3.7289 -5.208496 5.149308 
1 1 1    8   -3   17 o  119.496   4.1692  116.939   5.3048  122.053   6.4333 -5.113747 8.338351 
1 1 1    8   -3   18 o  147.471   7.1078  147.471   7.1078  ?   ?       ?      ? 
1 1 1    8   -3   19 o   97.749   4.1267   77.468   5.6376  118.030   6.0278 -40.56243 8.253312 
1 1 1    8   -3   20 o  126.826   4.7731  122.650   6.3606  131.003   7.1184 -8.352745 9.546184 
1 1 1    8   -3   21 o   48.547   2.9546   50.214   3.4234   46.880   4.8165 3.333691 5.909133 
1 1 1    8   -3   22 o   61.901   3.9464   61.901   3.9464  ?   ?       ?      ? 
1 1 1    8   -3   23 o   58.122   2.6448   53.494   4.1088   62.750   3.3314 -9.256783 5.289638 
1 1 1    8   -3   24 o   54.985   3.9649   40.071   5.1988   69.900   5.9879 -29.82833 7.929812 
1 1 1    8   -3   25 o   94.357   4.6503   90.090   7.3626   98.625   5.6826 -8.535179 9.300541 
1 1 1    8   -3   26 o   33.169   5.2603   35.099   7.8916   31.238   6.9573 3.861002 10.52055 
1 1 1    8   -3   27 o   55.561   3.2657   53.449   4.2541   57.674   4.9560 -4.225323 6.531402 
1 1 1    8   -3   28 o   40.951   4.1738   43.987   4.5201   37.915   7.0178 6.072224 8.347569 
1 1 1    8   -3   29 o   14.647   4.4857   15.104   6.3664   14.190   6.3211 0.9133196 8.971488 
1 1 1    8   -3   30 o   15.271   4.9689   14.335   6.9239   16.207   7.1288 -1.871371 9.937818 
1 1 1    8   -2    0 o  220.883   6.3810  220.837   8.7524  220.928   9.2880 -0.9140015E-01 12.76207 
1 1 1    8   -2    1 o  252.069   7.2328  252.776   10.029  251.362   10.424 1.414185 14.46560 
1 1 1    8   -2    2 o  129.036   3.8182  134.013   5.3651  124.059   5.4341 9.954002 7.636348 
1 1 1    8   -2    3 o  169.871   4.6418  172.483   6.1259  167.259   6.9756 5.223267 9.283615 
1 1 1    8   -2    4 o  453.978   18.911  ?   ?   453.978   18.911      ?      ? 
1 1 1    8   -2    5 o  254.713   7.5529  256.586   9.2464  252.840   11.945 3.745865 15.10582 
1 1 1    8   -2    6 o  248.509   7.6630  283.135   10.259  213.882   11.386 69.25294 15.32609 
1 1 1    8   -2    7 o  103.932   3.1279   98.855   4.8202  109.008   3.9875 -10.15325 6.255767 
1 1 1    8   -2    8 o  154.661   4.3881  155.958   6.4100  153.363   5.9945 2.595352 8.776208 
1 1 1    8   -2    9 o  101.957   3.4807  108.357   5.3591   95.558   4.4432 12.79858 6.961429 
1 1 1    8   -2   10 o  129.749   4.2357  134.421   5.8593  125.076   6.1183 9.345871 8.471422 
1 1 1    8   -2   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -2   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -2   13 o  134.402   3.6541  131.939   5.4943  136.864   4.8189 -4.924698 7.308190 
1 1 1    8   -2   14 o   57.323   2.5551   58.390   3.6816   56.255   3.5439 2.134892 5.110182 
1 1 1    8   -2   15 o   75.290   2.3975   72.937   3.3107   77.642   3.4686 -4.705597 4.794981 
1 1 1    8   -2   16 o  147.939   4.3719  146.574   6.0602  149.303   6.3029 -2.729019 8.743704 
1 1 1    8   -2   17 o   53.583   2.6612   55.176   3.4147   51.990   4.0826 3.185429 5.322409 
1 1 1    8   -2   18 o   40.800   3.0217   40.564   4.3803   41.036   4.1637 -0.4717140 6.043406 
1 1 1    8   -2   19 o   78.262   4.2544   78.262   4.2544  ?   ?       ?      ? 
1 1 1    8   -2   20 f   92.255   4.1917   60.274   6.1578  124.235   5.6887 -63.96059 8.383331 
1 1 1    8   -2   21 o   25.446   4.5719   27.682   6.3047   23.209   6.6226 4.472429 9.143728 
1 1 1    8   -2   22 o   27.300   4.6973   29.857   5.9019   24.743   7.3093 5.113810 9.394619 
1 1 1    8   -2   23 o   74.898   4.2563   74.898   4.2563  ?   ?       ?      ? 
1 1 1    8   -2   24 o   18.874   4.8698   21.239   6.0609   16.510   7.6241 4.728743 9.739694 
1 1 1    8   -2   25 o   55.298   3.0842   55.268   3.7572   55.327   4.8922 -0.5902481E-01 6.168485 
1 1 1    8   -2   26 f   28.625   4.8058   27.978   6.1033   29.272   7.4250 -1.294308 9.611525 
1 1 1    8   -2   27 f   32.589   5.3460   30.030   8.6255   35.149   6.3183 -5.118998 10.69204 
1 1 1    8   -2   28 o   19.097   5.2010   19.293   7.2248   18.901   7.4835 0.3917885 10.40192 
1 1 1    8   -2   29 o   28.700   4.8705   29.623   5.7261   27.778   7.8802 1.845392 9.740916 
1 1 1    8   -2   30 o   12.852   4.1920   9.8934   4.7771   15.812   6.8899 -5.918150 8.384003 
1 1 1    8   -2   31 o   24.080   6.0913   26.290   9.3154   21.869   7.8511 4.421335 12.18266 
1 1 1    8   -1    0 o  288.618   8.1558  293.904   10.406  283.332   12.561 10.57150 16.31156 
1 1 1    8   -1    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -1    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -1    3 o  286.357   9.5210  285.792   13.220  286.922   13.705 -1.129852 19.04192 
1 1 1    8   -1    4 o  164.178   6.3534  164.178   6.3534  ?   ?       ?      ? 
1 1 1    8   -1    5 o   75.221   3.5724   75.221   3.5724  ?   ?       ?      ? 
1 1 1    8   -1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -1    7 o  132.147   3.8338  132.749   5.0432  131.546   5.7756 1.202408 7.667596 
1 1 1    8   -1    8 o   95.198   3.2212   93.739   4.6200   96.657   4.4900 -2.917671 6.442449 
1 1 1    8   -1    9 o  215.680   6.2578  217.308   8.9416  214.051   8.7571 3.256302 12.51553 
1 1 1    8   -1   10 o   50.050   2.0967   56.404   2.8869   43.696   3.0413 12.70831 4.193304 
1 1 1    8   -1   11 o  112.634   5.2073  112.634   5.2073  ?   ?       ?      ? 
1 1 1    8   -1   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   -1   13 o  101.157   3.2614   80.342   5.2500  121.971   3.8710 -41.62902 6.522775 
1 1 1    8   -1   14 o   25.353   2.5929   26.068   3.3067   24.638   3.9947 1.429949 5.185711 
1 1 1    8   -1   15 o  111.524   4.9300  111.524   4.9300  ?   ?       ?      ? 
1 1 1    8   -1   16 o   77.558   2.7892   78.887   4.1416   76.230   3.7371 2.656998 5.578395 
1 1 1    8   -1   17 o   14.897   3.8718   12.135   4.9786   17.658   5.9310 -5.522756 7.743600 
1 1 1    8   -1   18 o  100.081   4.1890   72.701   6.0357  127.462   5.8104 -54.76105 8.377957 
1 1 1    8   -1   19 o   30.079   3.6538   26.322   5.3930   33.837   4.9313 -7.515156 7.307642 
1 1 1    8   -1   20 o   31.881   4.7456   31.881   4.7456  ?   ?       ?      ? 
1 1 1    8   -1   21 o   43.187   3.5260   43.283   4.6417   43.091   5.3090 0.1918030 7.052054 
1 1 1    8   -1   22 o   84.374   4.3617   84.374   4.3617  ?   ?       ?      ? 
1 1 1    8   -1   23 o   25.048   3.7903   17.737   6.0648   32.358   4.5480 -14.62091 7.580644 
1 1 1    8   -1   24 o   66.597   2.6556   65.608   4.1016   67.586   3.3741 -1.978439 5.311123 
1 1 1    8   -1   25 o   36.412   4.4815   19.350   6.5962   53.475   6.0683 -34.12494 8.962926 
1 1 1    8   -1   26 o   33.492   6.0545   30.244   8.5358   36.740   8.5888 -6.496088 12.10893 
1 1 1    8   -1   27 o   78.846   3.8693   81.021   4.2123   76.672   6.4918 4.349609 7.738695 
1 1 1    8   -1   28 o   16.111   4.7038   16.078   6.4596   16.144   6.8394 -0.6563759E-01 9.407633 
1 1 1    8   -1   29 o   22.567   5.7032   27.070   8.9025   18.065   7.1310 9.005457 11.40640 
1 1 1    8   -1   30 o   20.912   4.9742   23.435   6.6764   18.388   7.3754 5.047640 9.948420 
1 1 1    8   -1   31 o   46.876   6.0339   55.166   7.2513   38.586   9.6462 16.57931 12.06773 
1 1 1    8    0    0 o  318.708   9.7085  322.235   12.239  315.181   15.074 7.054260 19.41700 
1 1 1    8    0    1 o  259.661   7.2075  284.277   8.9762  235.044   11.279 49.23314 14.41500 
1 1 1    8    0    2 f  324.997   8.7087  322.681   12.751  327.313   11.865 -4.631653 17.41734 
1 1 1    8    0    3 o  294.476   10.878  294.476   10.878  ?   ?       ?      ? 
1 1 1    8    0    4 o  195.601   7.0232  ?   ?   195.601   7.0232      ?      ? 
1 1 1    8    0    5 o  208.209   7.9106  208.209   7.9106  ?   ?       ?      ? 
1 1 1    8    0    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0    7 o   54.443   2.0842   62.700   2.8840   46.185   3.0098 16.51490 4.168467 
1 1 1    8    0    8 o  242.350   11.517  242.350   11.517  ?   ?       ?      ? 
1 1 1    8    0    9 f   84.189   3.0458   87.815   4.3848   80.562   4.2285 7.253120 6.091510 
1 1 1    8    0   10 o   62.794   2.3485   62.468   3.2281   63.120   3.4120 -0.6518898 4.697095 
1 1 1    8    0   11 o   25.521   2.5606   29.192   2.8732   21.850   4.2392 7.341415 5.121120 
1 1 1    8    0   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   13 o   42.836   2.8693  ?   ?    42.836   2.8693      ?      ? 
1 1 1    8    0   14 o   63.852   2.1935   58.561   3.1355   69.144   3.0683 -10.58266 4.387003 
1 1 1    8    0   15 o   79.840   3.6349   79.840   3.6349  ?   ?       ?      ? 
1 1 1    8    0   16 o  116.039   3.2017  114.399   4.6318  117.680   4.4215 -3.280594 6.403368 
1 1 1    8    0   17 o  114.722   3.7424  114.952   5.0354  114.492   5.5377 0.4598694 7.484776 
1 1 1    8    0   18 o   39.215   2.7486   38.155   3.6596   40.275   4.1019 -2.120232 5.497139 
1 1 1    8    0   19 o   84.592   4.0763   84.592   4.0763  ?   ?       ?      ? 
1 1 1    8    0   20 o   27.361   3.7015   16.160   5.9932   38.562   4.3457 -22.40177 7.402989 
1 1 1    8    0   21 o   66.758   3.0948   66.429   4.1509   67.087   4.5914 -0.6582870 6.189530 
1 1 1    8    0   22 o  110.140   4.2406  108.611   5.4465  111.669   6.5012 -3.058014 8.481174 
1 1 1    8    0   23 o   45.258   3.9696   45.258   3.9696  ?   ?       ?      ? 
1 1 1    8    0   24 o   30.690   4.1396   18.109   6.2724   43.270   5.4038 -25.16143 8.279176 
1 1 1    8    0   25 o   38.261   4.2165   41.518   5.2907   35.004   6.5670 6.513763 8.433075 
1 1 1    8    0   26 o   20.434   5.5414   17.525   6.3720   23.342   9.0680 -5.817225 11.08289 
1 1 1    8    0   27 o   14.283   4.3575   13.150   5.6641   15.416   6.6234 -2.266035 8.714993 
1 1 1    8    0   28 o   21.471   4.7788   26.687   6.7814   16.255   6.7350 10.43191 9.557648 
1 1 1    8    0   29 o   40.680   3.8621   30.312   6.0316   51.048   4.8253 -20.73576 7.724220 
1 1 1    8    0   30 o   21.054   5.5863   20.635   8.3000   21.473   7.4792 -0.8378925 11.17261 
1 1 1    8    0   31 f   29.500   5.2147   30.183   6.1672   28.816   8.4106 1.366804 10.42942 
1 1 1    8    0   32 o   23.072   5.9006   20.446   8.4665   25.699   8.2212 -5.253471 11.80127 
1 1 1    8    1    0 o   85.623   2.1914   83.747   3.1366   87.499   3.0611 -3.752151 4.382790 
1 1 1    8    1    1 o  126.660   3.4241  124.076   5.2171  129.244   4.4362 -5.167984 6.848185 
1 1 1    8    1    2 o  218.596   11.413  218.596   11.413  ?   ?       ?      ? 
1 1 1    8    1    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1    5 o  260.409   13.234  260.409   13.234  ?   ?       ?      ? 
1 1 1    8    1    6 o  399.888   15.385  399.888   15.385  ?   ?       ?      ? 
1 1 1    8    1    7 o  215.113   8.7322  215.113   8.7322  ?   ?       ?      ? 
1 1 1    8    1    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   10 o  106.141   3.3552  102.772   4.7626  109.511   4.7273 -6.738670 6.710405 
1 1 1    8    1   11 o   56.336   2.0839   57.575   2.7603   55.096   3.1227 2.478512 4.167799 
1 1 1    8    1   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   14 o   88.051   3.3618   62.941   5.6195  113.160   3.6916 -50.21853 6.723614 
1 1 1    8    1   15 o   66.535   2.8128   45.990   4.5706   87.081   3.2798 -41.09156 5.625628 
1 1 1    8    1   16 o   82.685   4.6519   34.441   8.5536  130.929   3.6601 -96.48811 9.303775 
1 1 1    8    1   17 o  188.816   5.9146  186.123   9.6775  191.509   6.8027 -5.386307 11.82925 
1 1 1    8    1   18 o   24.294   3.0682   26.631   4.1262   21.957   4.5419 4.673452 6.136321 
1 1 1    8    1   19 o  149.973   5.4381  164.326   7.0345  135.620   8.2949 28.70601 10.87611 
1 1 1    8    1   20 o   41.436   2.8716   40.419   4.0200   42.453   4.1016 -2.034317 5.743135 
1 1 1    8    1   21 o   79.462   5.4770   28.712   9.1729  130.212   5.9872 -101.5004 10.95393 
1 1 1    8    1   22 o   59.490   2.9749   55.128   3.8864   63.851   4.5052 -8.722710 5.949880 
1 1 1    8    1   23 o   71.656   3.8267   71.656   3.8267  ?   ?       ?      ? 
1 1 1    8    1   24 o  115.750   6.2755  115.750   6.2755  ?   ?       ?      ? 
1 1 1    8    1   25 o   89.205   4.2626   88.397   5.1199   90.014   6.8166 -1.616600 8.525250 
1 1 1    8    1   26 o   43.728   4.0209   16.186   6.5336   71.271   4.6886 -55.08506 8.041815 
1 1 1    8    1   27 o   44.820   3.5521   50.438   3.7774   39.202   6.0168 11.23637 7.104253 
1 1 1    8    1   28 f   34.310   4.2424   19.028   6.5662   49.593   5.3738 -30.56564 8.484797 
1 1 1    8    1   29 o   21.807   5.1337   17.454   6.6171   26.161   7.8507 -8.706957 10.26744 
1 1 1    8    1   30 o   21.938   4.9336   17.255   6.8167   26.621   7.1340 -9.366306 9.867182 
1 1 1    8    1   31 o   19.798   4.8263   23.318   6.6841   16.279   6.9639 7.039467 9.652636 
1 1 1    8    1   32 o   14.406   4.5234   14.835   6.2918   13.977   6.5006 0.8586159 9.046815 
1 1 1    8    2    0 o  146.277   4.2156  153.396   6.0667  139.159   5.8550 14.23755 8.431295 
1 1 1    8    2    1 o  161.299   7.8413  161.299   7.8413  ?   ?       ?      ? 
1 1 1    8    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2    3 o  136.800   3.9772  141.236   5.2482  132.364   5.9773 8.871353 7.954355 
1 1 1    8    2    4 o  215.349   7.8274  215.349   7.8274  ?   ?       ?      ? 
1 1 1    8    2    5 o   79.257   2.6091   77.843   3.8427   80.671   3.5305 -2.827774 5.218282 
1 1 1    8    2    6 o  122.131   6.0930  ?   ?   122.131   6.0930      ?      ? 
1 1 1    8    2    7 o  313.129   12.327  313.129   12.327  ?   ?       ?      ? 
1 1 1    8    2    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   10 o   54.641   3.3141   54.641   3.3141  ?   ?       ?      ? 
1 1 1    8    2   11 o  185.063   5.3521  167.481   8.3131  202.644   6.7433 -35.16270 10.70416 
1 1 1    8    2   12 o  159.241   7.0195  159.241   7.0195  ?   ?       ?      ? 
1 1 1    8    2   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   14 o   35.558   2.4482   24.808   4.0342   46.308   2.7750 -21.49973 4.896491 
1 1 1    8    2   15 f  124.890   7.2589   36.930   13.750  212.850   4.6600 -175.9204 14.51780 
1 1 1    8    2   16 o   60.800   2.2422   59.179   3.2031   62.420   3.1385 -3.241283 4.484401 
1 1 1    8    2   17 o   54.289   2.2374   55.448   3.0480   53.130   3.2763 2.318066 4.474838 
1 1 1    8    2   18 o   28.277   3.1133   21.532   5.0764   35.021   3.6058 -13.48878 6.226657 
1 1 1    8    2   19 o  139.100   4.7861  137.959   6.9840  140.241   6.5461 -2.282181 9.572167 
1 1 1    8    2   20 o  123.383   4.4737  123.435   6.0329  123.332   6.6076 0.1025848 8.947470 
1 1 1    8    2   21 o  101.174   6.2868   49.911   9.2776  152.437   8.4866 -102.5258 12.57366 
1 1 1    8    2   22 o   14.061   4.1784   12.497   5.4176   15.626   6.3628 -3.128990 8.356731 
1 1 1    8    2   23 o  104.899   4.9884   97.517   6.3008  112.281   7.7354 -14.76465 9.976757 
1 1 1    8    2   24 o  160.033   6.3981  165.938   7.4069  154.129   10.434 11.80829 12.79614 
1 1 1    8    2   25 o   13.624   4.1403   14.305   5.8983   12.943   5.8118 1.362029 8.280531 
1 1 1    8    2   26 f   18.556   4.6619   14.601   5.9995   22.511   7.1371 -7.910403 9.323706 
1 1 1    8    2   27 o   71.110   3.6044   62.446   4.8143   79.774   5.3656 -17.32827 7.208851 
1 1 1    8    2   28 o   33.393   4.6039   35.057   5.0765   31.728   7.6821 3.329174 9.207857 
1 1 1    8    2   29 o   34.133   4.4862   22.228   7.1081   46.038   5.4754 -23.80941 8.972423 
1 1 1    8    2   30 o   21.388   4.9791   23.115   6.6420   19.662   7.4194 3.453497 9.958106 
1 1 1    8    2   31 f   24.406   4.6273   13.589   5.9172   35.224   7.1157 -21.63591 9.254537 
1 1 1    8    2   32 o   25.460   5.0930   30.498   6.5824   20.421   7.7735 10.07751 10.18606 
1 1 1    8    2   33 o   26.131   6.3132   26.046   8.9127   26.217   8.9437 -0.1708660 12.62642 
1 1 1    8    3    0 o   94.365   2.6480   91.943   3.5010   96.787   3.9738 -4.844734 5.296049 
1 1 1    8    3    1 o  228.020   10.209  228.020   10.209  ?   ?       ?      ? 
1 1 1    8    3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3    3 o  166.127   8.4719  ?   ?   166.127   8.4719      ?      ? 
1 1 1    8    3    4 o  276.690   9.4466  275.716   12.549  277.664   14.124 -1.948151 18.89328 
1 1 1    8    3    5 o  156.590   5.1293  194.280   5.5944  118.900   8.5989 75.38000 10.25859 
1 1 1    8    3    6 o  279.285   11.370  ?   ?   279.285   11.370      ?      ? 
1 1 1    8    3    7 o   87.081   3.4257   80.594   4.5810   93.567   5.0947 -12.97259 6.851437 
1 1 1    8    3    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   10 o  167.508   7.2481  167.508   7.2481  ?   ?       ?      ? 
1 1 1    8    3   11 o  104.894   4.2727   65.012   6.9268  144.776   5.0041 -79.76479 8.545316 
1 1 1    8    3   12 o  279.809   14.523  279.809   14.523  ?   ?       ?      ? 
1 1 1    8    3   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   14 o  123.529   4.7212  ?   ?   123.529   4.7212      ?      ? 
1 1 1    8    3   15 o   43.110   3.0748   17.975   5.5906   68.244   2.5616 -50.26838 6.149537 
1 1 1    8    3   16 o  114.350   3.4004  114.363   4.7968  114.337   4.8211 0.2614594E-01 6.800896 
1 1 1    8    3   17 o   78.199   3.2775   53.139   5.2635  103.260   3.9071 -50.12079 6.555085 
1 1 1    8    3   18 f  152.487   5.1990  180.028   6.5148  124.946   8.1041 55.08177 10.39801 
1 1 1    8    3   19 o   51.535   2.5347   48.083   3.3931   54.988   3.7663 -6.904327 5.069310 
1 1 1    8    3   20 f   40.170   2.7950   39.665   3.6061   40.675   4.2713 -1.009312 5.589961 
1 1 1    8    3   21 o   98.002   4.6601   98.002   4.6601  ?   ?       ?      ? 
1 1 1    8    3   22 o  120.256   5.9742  120.256   5.9742  ?   ?       ?      ? 
1 1 1    8    3   23 o  129.454   5.7649  102.201   7.8163  156.706   8.4760 -54.50566 11.52989 
1 1 1    8    3   24 o  124.686   5.8351  124.686   5.8351  ?   ?       ?      ? 
1 1 1    8    3   25 o   46.588   4.2851   18.226   6.7423   74.950   5.2904 -56.72401 8.570121 
1 1 1    8    3   26 o   47.353   3.1791   44.902   4.3819   49.804   4.6071 -4.902279 6.358155 
1 1 1    8    3   27 o   56.944   4.2744   16.997   7.2299   96.891   4.5617 -79.89410 8.548739 
1 1 1    8    3   28 o   19.622   4.8015   18.342   6.3092   20.902   7.2396 -2.559753 9.603015 
1 1 1    8    3   29 o   46.351   3.4295   44.306   4.3591   48.396   5.2955 -4.089401 6.858905 
1 1 1    8    3   30 o   19.892   4.9988   15.351   6.3853   24.433   7.6930 -9.081387 9.997686 
1 1 1    8    3   31 o   38.693   3.9935   35.223   4.5091   42.163   6.5924 -6.940220 7.986977 
1 1 1    8    3   32 o   16.095   4.9827   17.758   7.4942   14.432   6.5685 3.325873 9.965329 
1 1 1    8    3   33 o   23.167   4.8641   11.277   5.2152   35.058   8.2122 -23.78080 9.728232 
1 1 1    8    4    0 f   92.806   2.7474   98.328   4.0227   87.284   3.7430 11.04415 5.494769 
1 1 1    8    4    1 o  307.547   12.793  307.547   12.793  ?   ?       ?      ? 
1 1 1    8    4    2 o  145.250   5.3229  145.250   5.3229  ?   ?       ?      ? 
1 1 1    8    4    3 o  118.681   4.4489  ?   ?   118.681   4.4489      ?      ? 
1 1 1    8    4    4 o  109.254   3.6379   85.369   5.8718  133.139   4.2964 -47.77006 7.275846 
1 1 1    8    4    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4    6 o   55.179   4.6138   55.179   4.6138  ?   ?       ?      ? 
1 1 1    8    4    7 o  164.075   4.4676  172.527   5.9516  155.623   6.6647 16.90390 8.935301 
1 1 1    8    4    8 o  328.339   15.123  328.339   15.123  ?   ?       ?      ? 
1 1 1    8    4    9 o   84.533   5.3918   30.968   9.8028  138.097   4.4934 -107.1285 10.78353 
1 1 1    8    4   10 o  350.281   13.273  ?   ?   350.281   13.273      ?      ? 
1 1 1    8    4   11 o   38.000   3.5081   38.000   3.5081  ?   ?       ?      ? 
1 1 1    8    4   12 o  188.630   9.0085  188.630   9.0085  ?   ?       ?      ? 
1 1 1    8    4   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   15 o   69.534   4.2888   28.161   7.8980  110.908   3.3462 -82.74648 8.577633 
1 1 1    8    4   16 o   19.773   3.2767   19.489   4.8649   20.057   4.3909 -0.5679474 6.553368 
1 1 1    8    4   17 o  106.064   6.4102   30.007   11.909  182.122   4.7479 -152.1151 12.82031 
1 1 1    8    4   18 o  135.337   4.1429  136.652   5.3815  134.022   6.3004 2.630295 8.285866 
1 1 1    8    4   19 o   84.100   3.1040   83.086   4.1025   85.114   4.6593 -2.028061 6.207978 
1 1 1    8    4   20 o   84.800   4.5208   45.273   7.2261  124.327   5.4344 -79.05437 9.041570 
1 1 1    8    4   21 o  107.149   3.8229  107.522   4.8540  106.775   5.9074 0.7471924 7.645853 
1 1 1    8    4   22 o   59.964   2.9909   58.742   4.2267   61.186   4.2328 -2.444450 5.981790 
1 1 1    8    4   23 o   79.741   5.5655   79.741   5.5655  ?   ?       ?      ? 
1 1 1    8    4   24 o   47.428   3.0849   45.964   4.0005   48.892   4.6970 -2.928173 6.169718 
1 1 1    8    4   25 o   24.729   3.7170   11.722   5.2775   37.735   5.2358 -26.01342 7.434016 
1 1 1    8    4   26 o   29.946   4.2535   22.996   6.3979   36.895   5.6069 -13.89860 8.507044 
1 1 1    8    4   27 o   38.298   3.7763   36.306   4.9484   40.290   5.7058 -3.984222 7.552664 
1 1 1    8    4   28 o   39.615   4.4540   18.569   7.0141   60.661   5.4914 -42.09192 8.908031 
1 1 1    8    4   29 o   27.780   4.9055   22.036   6.9853   33.523   6.8893 -11.48702 9.811095 
1 1 1    8    4   30 o   16.414   4.7153   13.616   5.8190   19.211   7.4212 -5.594784 9.430590 
1 1 1    8    4   31 o   27.274   6.1237   31.303   8.9306   23.245   8.3811 8.057163 12.24741 
1 1 1    8    4   32 o   23.889   5.0265   15.763   6.4250   32.015   7.7319 -16.25215 10.05295 
1 1 1    8    4   33 o   31.079   5.3084   30.856   6.3226   31.301   8.5288 -0.4445419 10.61681 
1 1 1    8    5    0 o   79.339   2.3934   90.895   3.0761   67.782   3.6674 23.11234 4.786704 
1 1 1    8    5    1 o   67.451   2.2880   51.959   3.2162   82.944   3.2550 -30.98482 4.575950 
1 1 1    8    5    2 o   18.502   1.3590   15.487   2.1364   21.517   1.6802 -6.029735 2.717933 
1 1 1    8    5    3 o  191.100   9.2124   95.780   15.908  286.419   9.2964 -190.6387 18.42483 
1 1 1    8    5    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5    5 o  137.971   5.7422  137.971   5.7422  ?   ?       ?      ? 
1 1 1    8    5    6 o  360.015   12.684  360.015   12.684  ?   ?       ?      ? 
1 1 1    8    5    7 o  315.689   15.056  315.689   15.056  ?   ?       ?      ? 
1 1 1    8    5    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5    9 o  300.715   9.5798  302.754   12.921  298.676   14.148 4.078003 19.15969 
1 1 1    8    5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   11 o  192.518   7.5907  192.518   7.5907  ?   ?       ?      ? 
1 1 1    8    5   12 o  170.856   4.9727  175.577   6.6030  166.135   7.4371 9.442352 9.945371 
1 1 1    8    5   13 o  172.542   6.6157  172.542   6.6157  ?   ?       ?      ? 
1 1 1    8    5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   15 o   88.648   2.8914   70.988   4.4401  106.309   3.7048 -35.32040 5.782762 
1 1 1    8    5   16 o   49.665   2.1553   48.681   2.9620   50.649   3.1317 -1.968422 4.310554 
1 1 1    8    5   17 o  229.784   6.6044  224.174   9.1999  235.394   9.4782 -11.22023 13.20888 
1 1 1    8    5   18 o   79.745   5.0715   21.461   8.9113  138.030   4.8445 -116.5696 10.14294 
1 1 1    8    5   19 o   15.557   3.8479   11.961   4.8943   19.152   5.9390 -7.190573 7.695852 
1 1 1    8    5   20 o  153.722   5.0408  152.057   6.7147  155.388   7.5201 -3.331863 10.08159 
1 1 1    8    5   21 o  163.846   5.9810  163.288   7.7788  164.403   9.0873 -1.114716 11.96195 
1 1 1    8    5   22 o   35.068   3.4100   12.796   5.6109   57.340   3.8768 -44.54331 6.819915 
1 1 1    8    5   23 o   28.308   4.1284   19.331   6.4934   37.286   5.1001 -17.95524 8.256842 
1 1 1    8    5   24 o  117.202   5.6784  117.202   5.6784  ?   ?       ?      ? 
1 1 1    8    5   25 o   21.629   4.4874   24.693   5.8012   18.565   6.8479 6.128445 8.974790 
1 1 1    8    5   26 o   27.844   3.8797   12.217   5.5378   43.470   5.4351 -31.25319 7.759329 
1 1 1    8    5   27 o   38.284   3.5837   34.154   5.1560   42.414   4.9787 -8.259796 7.167419 
1 1 1    8    5   28 o   24.200   4.6205   19.457   6.4205   28.944   6.6462 -9.487389 9.240969 
1 1 1    8    5   29 o   41.698   3.8266   44.451   4.4193   38.944   6.2482 5.506531 7.653112 
1 1 1    8    5   30 o   26.676   4.0407   12.452   5.7090   40.901   5.7200 -28.44970 8.081491 
1 1 1    8    5   31 o   21.757   4.8148   15.203   6.2431   28.310   7.3316 -13.10686 9.629553 
1 1 1    8    5   32 o   14.815   4.5180   14.722   6.1721   14.908   6.5995 -0.1860533 9.036002 
1 1 1    8    5   33 o   16.533   4.8114   16.387   6.5791   16.679   7.0224 -0.2924786 9.622814 
1 1 1    8    6    0 o   82.269   2.6017   95.055   3.4081   69.483   3.9319 25.57247 5.203369 
1 1 1    8    6    1 o   63.848   2.0218   61.266   2.8060   66.430   2.9116 -5.164104 4.043675 
1 1 1    8    6    2 o  126.626   4.0379  124.928   4.7473  128.324   6.5331 -3.396667 8.075749 
1 1 1    8    6    3 o  137.838   6.2743  ?   ?   137.838   6.2743      ?      ? 
1 1 1    8    6    4 o   31.423   2.2103   12.859   4.0281   49.986   1.8209 -37.12695 4.420512 
1 1 1    8    6    5 o  337.015   17.767  337.015   17.767  ?   ?       ?      ? 
1 1 1    8    6    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6    8 o   54.236   4.1351   54.236   4.1351  ?   ?       ?      ? 
1 1 1    8    6    9 o  225.645   8.4760  ?   ?   225.645   8.4760      ?      ? 
1 1 1    8    6   10 o  348.660   16.841  348.660   16.841  ?   ?       ?      ? 
1 1 1    8    6   11 o  251.368   9.6485  251.368   9.6485  ?   ?       ?      ? 
1 1 1    8    6   12 o   38.951   2.3415   49.695   2.5251   28.206   3.9440 21.48962 4.683065 
1 1 1    8    6   13 o  196.149   7.5252  196.149   7.5252  ?   ?       ?      ? 
1 1 1    8    6   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   15 o  104.281   4.6683  ?   ?   104.281   4.6683      ?      ? 
1 1 1    8    6   16 o  139.717   4.1326  137.964   5.9258  141.471   5.7617 -3.506500 8.265124 
1 1 1    8    6   17 o   59.204   2.4012   58.629   3.2553   59.780   3.5306 -1.151234 4.802340 
1 1 1    8    6   18 o  119.731   3.7590  135.153   5.1074  104.310   5.5169 30.84241 7.518082 
1 1 1    8    6   19 o   88.335   2.9234   86.179   4.0505   90.491   4.2163 -4.312096 5.846715 
1 1 1    8    6   20 o   28.720   2.8767   9.7557   4.5709   47.685   3.4940 -37.92911 5.753347 
1 1 1    8    6   21 o   38.932   3.3118   12.594   5.4907   65.270   3.7046 -52.67561 6.623631 
1 1 1    8    6   22 o   48.172   4.7416   48.172   4.7416  ?   ?       ?      ? 
1 1 1    8    6   23 o  112.747   4.8046  106.152   5.5460  119.342   7.8473 -13.18989 9.609290 
1 1 1    8    6   24 o   74.331   4.2700   74.331   4.2700  ?   ?       ?      ? 
1 1 1    8    6   25 o   28.306   4.4361   27.355   5.6319   29.258   6.8555 -1.903105 8.872183 
1 1 1    8    6   26 o   41.295   3.8426   40.426   5.1222   42.164   5.7293 -1.738144 7.685200 
1 1 1    8    6   27 o   46.285   4.8282   16.836   6.8503   75.734   6.8060 -58.89838 9.656499 
1 1 1    8    6   28 o   35.596   4.3963   18.172   6.7869   53.019   5.5900 -34.84797 8.792643 
1 1 1    8    6   29 o   24.622   4.8874   20.159   6.6081   29.084   7.2028 -8.924316 9.774872 
1 1 1    8    6   30 o   30.069   4.8988   31.281   6.3597   28.858   7.4529 2.423262 9.797523 
1 1 1    8    6   31 o   30.298   4.6164   29.067   6.2689   31.528   6.7784 -2.460789 9.232865 
1 1 1    8    6   32 o   17.542   4.7182   13.299   5.8370   21.785   7.4146 -8.486706 9.436423 
1 1 1    8    6   33 o   24.404   4.7738   18.605   6.8466   30.202   6.6543 -11.59699 9.547541 
1 1 1    8    6   34 o   13.232   4.2101   13.622   6.0673   12.843   5.8384 0.7795048 8.420173 
1 1 1    8    7    0 o  162.489   5.8267  162.489   5.8267  ?   ?       ?      ? 
1 1 1    8    7    1 o  120.006   3.2649  121.882   4.4073  118.131   4.8180 3.750336 6.529724 
1 1 1    8    7    2 o  109.804   3.2517  116.410   4.2729  103.198   4.9026 13.21268 6.503337 
1 1 1    8    7    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7    4 o  186.369   7.1308  186.369   7.1308  ?   ?       ?      ? 
1 1 1    8    7    5 o  165.722   10.174   60.148   19.249  271.296   6.5959 -211.1480 20.34762 
1 1 1    8    7    6 o  267.961   10.622  267.961   10.622  ?   ?       ?      ? 
1 1 1    8    7    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7    8 o   44.870   2.7876   23.215   4.7023   66.526   2.9951 -43.31041 5.575149 
1 1 1    8    7    9 o  118.790   3.9716  120.172   5.2727  117.409   5.9407 2.762444 7.943121 
1 1 1    8    7   10 o   9.7604   4.0921   9.7604   4.0921  ?   ?       ?      ? 
1 1 1    8    7   11 o  384.822   14.514  384.822   14.514  ?   ?       ?      ? 
1 1 1    8    7   12 f  146.363   5.1968  101.344   8.3218  191.381   6.2267 -90.03694 10.39351 
1 1 1    8    7   13 o   95.219   6.0048   26.986   10.806  163.451   5.2404 -136.4649 12.00959 
1 1 1    8    7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7   16 o  113.763   3.8478  119.470   5.3932  108.056   5.4896 11.41418 7.695586 
1 1 1    8    7   17 o   23.879   3.1021   19.499   4.9742   28.258   3.7081 -8.758778 6.204249 
1 1 1    8    7   18 o   51.894   2.5089   47.426   3.3746   56.362   3.7136 -8.935925 5.017836 
1 1 1    8    7   19 o   21.765   3.8122   21.135   5.3544   22.395   5.4278 -1.259375 7.624349 
1 1 1    8    7   20 o  120.249   7.6706  ?   ?   120.249   7.6706      ?      ? 
1 1 1    8    7   21 o  129.386   5.7098  117.468   6.8678  141.305   9.1237 -23.83726 11.41967 
1 1 1    8    7   22 f   31.502   3.4608   28.050   5.1724   34.954   4.5994 -6.903940 6.921512 
1 1 1    8    7   23 o   38.382   3.1962   38.590   3.9866   38.173   4.9970 0.4165840 6.392439 
1 1 1    8    7   24 o   77.754   4.2564   77.754   4.2564  ?   ?       ?      ? 
1 1 1    8    7   25 o   37.934   3.5857   39.009   4.2676   36.860   5.7634 2.148781 7.171395 
1 1 1    8    7   26 o   42.975   3.1361   42.152   4.1819   43.798   4.6747 -1.646542 6.272237 
1 1 1    8    7   27 o   68.825   3.3918   68.142   4.4479   69.507   5.1217 -1.364853 6.783528 
1 1 1    8    7   28 o   51.163   4.0356   49.618   4.6583   52.708   6.5913 -3.089813 8.071247 
1 1 1    8    7   29 o   46.330   4.1706   15.612   6.7119   77.047   4.9524 -61.43513 8.341203 
1 1 1    8    7   30 o   15.465   4.5460   11.955   5.5569   18.975   7.1962 -7.020679 9.092034 
1 1 1    8    7   31 o   18.875   4.7542   14.086   6.1552   23.664   7.2472 -9.577943 9.508339 
1 1 1    8    7   32 o   13.481   4.2193   11.261   5.3142   15.702   6.5551 -4.441154 8.438605 
1 1 1    8    7   33 o   18.745   4.7352   22.562   6.9035   14.928   6.4832 7.634572 9.470456 
1 1 1    8    7   34 o   16.984   4.8569   17.268   6.9692   16.701   6.7667 0.5663033 9.713775 
1 1 1    8    8    0 o  133.484   5.2823  ?   ?   133.484   5.2823      ?      ? 
1 1 1    8    8    1 o   76.880   2.3941   81.008   3.1698   72.753   3.5888 8.255005 4.788225 
1 1 1    8    8    2 o   22.234   1.4523   21.593   2.1502   22.876   1.9528 -1.283371 2.904604 
1 1 1    8    8    3 o  190.296   5.2318  221.959   6.8325  158.632   7.9249 63.32671 10.46359 
1 1 1    8    8    4 o   27.764   2.7113   27.764   2.7113  ?   ?       ?      ? 
1 1 1    8    8    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8    7 o   78.630   3.6751   78.630   3.6751  ?   ?       ?      ? 
1 1 1    8    8    8 o   65.151   4.2975   22.209   7.8029  108.093   3.6040 -85.88411 8.594980 
1 1 1    8    8    9 o   18.523   2.4967   9.5235   4.1160   27.523   2.8271 -17.99903 4.993359 
1 1 1    8    8   10 o  307.853   13.378  ?   ?   307.853   13.378      ?      ? 
1 1 1    8    8   11 o  239.124   9.2873  239.124   9.2873  ?   ?       ?      ? 
1 1 1    8    8   12 o   87.958   5.5107   24.573   9.9433  151.344   4.7543 -126.7706 11.02147 
1 1 1    8    8   13 o  103.686   3.4374  119.114   4.4404   88.258   5.2485 30.85594 6.874826 
1 1 1    8    8   14 o   15.686   4.8810   15.686   4.8810  ?   ?       ?      ? 
1 1 1    8    8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8   16 o  269.141   7.4548  256.333   11.030  281.948   10.032 -25.61511 14.90959 
1 1 1    8    8   17 o   30.583   2.9447   14.591   5.1867   46.576   2.7897 -31.98452 5.889354 
1 1 1    8    8   18 o   41.878   3.1935   14.582   5.7045   69.175   2.8726 -54.59351 6.386948 
1 1 1    8    8   19 o   27.443   3.1805   30.514   4.2047   24.372   4.7730 6.141312 6.360945 
1 1 1    8    8   20 o   47.030   2.7290   54.096   3.2401   39.965   4.3922 14.13116 5.457938 
1 1 1    8    8   21 o  169.139   5.8085  191.083   7.0372  147.195   9.2430 43.88713 11.61704 
1 1 1    8    8   22 f  106.977   4.2818  105.995   5.8755  107.959   6.2300 -1.963654 8.563569 
1 1 1    8    8   23 o  111.383   4.6822  112.328   5.1776  110.438   7.8029 1.890488 9.364437 
1 1 1    8    8   24 o   37.707   3.6444   29.925   5.4837   45.490   4.8016 -15.56569 7.288831 
1 1 1    8    8   25 o   85.236   5.0941   85.236   5.0941  ?   ?       ?      ? 
1 1 1    8    8   26 o   46.995   3.4213   44.928   3.9843   49.061   5.5628 -4.133488 6.842528 
1 1 1    8    8   27 o   73.794   3.8954   72.311   4.5410   75.276   6.3306 -2.964447 7.790859 
1 1 1    8    8   28 o   57.114   3.2973   54.508   4.4751   59.721   4.8439 -5.212402 6.594659 
1 1 1    8    8   29 o   67.052   3.1364   63.657   4.3205   70.446   4.5476 -6.788200 6.272738 
1 1 1    8    8   30 f   30.401   4.6128   29.862   6.3375   30.941   6.7044 -1.079655 9.225683 
1 1 1    8    8   31 o   27.382   4.8883   25.633   7.3379   29.130   6.4606 -3.496559 9.776659 
1 1 1    8    8   32 o   14.588   4.4831   12.626   5.8258   16.550   6.8157 -3.924126 8.966238 
1 1 1    8    8   33 o   35.792   4.1787   39.157   5.5187   32.427   6.2760 6.730202 8.357312 
1 1 1    8    8   34 o   20.362   5.6211   19.933   8.8099   20.791   6.9837 -0.8579063 11.24220 
1 1 1    8    9    0 o  146.867   5.2852  144.251   7.5150  149.483   7.4335 -5.232498 10.57033 
1 1 1    8    9    1 o  184.224   5.2678  157.294   8.1687  211.155   6.6537 -53.86035 10.53566 
1 1 1    8    9    2 o  418.727   15.561  ?   ?   418.727   15.561      ?      ? 
1 1 1    8    9    3 o  310.480   10.468  312.629   15.264  308.331   14.330 4.298401 20.93624 
1 1 1    8    9    4 o  338.572   13.329  ?   ?   338.572   13.329      ?      ? 
1 1 1    8    9    5 o   80.109   2.7738   79.991   4.0734   80.227   3.7660 -0.2360992 5.547602 
1 1 1    8    9    6 f  148.408   4.7586  193.108   5.1744  103.709   7.9877 89.39831 9.517229 
1 1 1    8    9    7 o  153.405   10.892   51.985   18.270  254.824   11.865 -202.8389 21.78489 
1 1 1    8    9    8 o  209.047   7.2900  289.114   7.3617  128.980   12.585 160.1334 14.57995 
1 1 1    8    9    9 o  116.959   6.0033  ?   ?   116.959   6.0033      ?      ? 
1 1 1    8    9   10 o   29.258   2.9077   20.888   4.9437   37.627   3.0623 -16.73855 5.815314 
1 1 1    8    9   11 o  134.989   4.8795  117.524   6.5714  152.454   7.2148 -34.93010 9.758924 
1 1 1    8    9   12 o  288.221   8.8926  279.079   11.216  297.363   13.802 -18.28445 17.78515 
1 1 1    8    9   13 o  188.599   5.9782  187.507   8.2258  189.691   8.6770 -2.184586 11.95636 
1 1 1    8    9   14 o   69.569   3.8500   41.302   5.7429   97.837   5.1292 -56.53566 7.699961 
1 1 1    8    9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9   16 f  131.886   5.7651  ?   ?   131.886   5.7651      ?      ? 
1 1 1    8    9   17 o   87.621   3.1215   88.914   4.4229   86.329   4.4059 2.584251 6.242912 
1 1 1    8    9   18 o   77.223   2.6799   75.291   3.6379   79.156   3.9360 -3.865204 5.359728 
1 1 1    8    9   19 o   74.131   4.7934   34.074   8.2466  114.189   4.8887 -80.11549 9.586767 
1 1 1    8    9   20 o   31.941   3.1918   14.413   5.4385   49.468   3.3426 -35.05563 6.383590 
1 1 1    8    9   21 o   82.266   3.1327   83.234   3.9571   81.297   4.8577 1.936775 6.265435 
1 1 1    8    9   22 o  202.085   7.1486  205.626   9.1012  198.544   11.026 7.082031 14.29727 
1 1 1    8    9   23 o  171.488   6.4082  168.275   7.7818  174.702   10.184 -6.426910 12.81649 
1 1 1    8    9   24 o   43.363   4.6819   43.363   4.6819  ?   ?       ?      ? 
1 1 1    8    9   25 f   31.428   3.8474   15.523   6.2393   47.334   4.5035 -31.81142 7.694816 
1 1 1    8    9   26 o   31.219   3.9892   16.387   6.5284   46.051   4.5863 -29.66405 7.978303 
1 1 1    8    9   27 o   28.990   4.0064   13.916   6.0070   44.063   5.3030 -30.14691 8.012891 
1 1 1    8    9   28 f   39.662   4.3346   17.737   6.9820   61.587   5.1387 -43.84993 8.669130 
1 1 1    8    9   29 f   33.958   4.0528   17.241   6.8778   50.675   4.2891 -33.43485 8.105535 
1 1 1    8    9   30 o   16.008   4.6479   14.581   6.1895   17.436   6.9355 -2.854923 9.295773 
1 1 1    8    9   31 o   16.529   4.7659   16.592   6.7390   16.466   6.7411 0.1260643 9.531847 
1 1 1    8    9   32 o   18.195   5.4473   16.545   6.7449   19.845   8.5556 -3.299412 10.89460 
1 1 1    8    9   33 o   13.939   4.3399   13.751   6.0932   14.128   6.1816 -0.3769550 8.679779 
1 1 1    8    9   34 o   13.536   4.2882   12.904   5.9548   14.167   6.1722 -1.262775 8.576458 
1 1 1    8   10    0 o  126.424   2.9358  125.428   3.4752  127.419   4.7328 -1.990738 5.871678 
1 1 1    8   10    1 o  412.924   17.638  ?   ?   412.924   17.638      ?      ? 
1 1 1    8   10    2 o  216.613   4.9779  214.231   5.9759  218.994   7.9629 -4.763336 9.955844 
1 1 1    8   10    3 o  117.576   3.1047  125.034   4.3961  110.118   4.3855 14.91582 6.209476 
1 1 1    8   10    4 o  346.588   14.182  ?   ?   346.588   14.182      ?      ? 
1 1 1    8   10    5 o  355.050   13.465  295.506   15.782  414.595   21.820 -119.0888 26.92923 
1 1 1    8   10    6 o  150.061   5.3144   98.208   9.0905  201.914   5.5077 -103.7068 10.62885 
1 1 1    8   10    7 o  148.182   6.0945  148.182   6.0945  ?   ?       ?      ? 
1 1 1    8   10    8 o  149.227   4.5955  156.282   5.6893  142.171   7.2184 14.11053 9.190952 
1 1 1    8   10    9 o   93.123   4.0488   62.700   6.1221  123.546   5.3000 -60.84585 8.097538 
1 1 1    8   10   10 o   77.185   5.2276   22.589   9.0801  131.780   5.1832 -109.1913 10.45528 
1 1 1    8   10   11 o  131.253   3.9322  136.609   4.7629  125.898   6.2581 10.71119 7.864406 
1 1 1    8   10   12 o  190.395   7.2404  190.395   7.2404  ?   ?       ?      ? 
1 1 1    8   10   13 o  111.185   7.2420   32.267   12.864  190.103   6.6569 -157.8360 14.48402 
1 1 1    8   10   14 o  140.835   6.5657   80.639   10.742  201.030   7.5523 -120.3909 13.13131 
1 1 1    8   10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10   17 o   98.396   3.0415   95.527   4.1460  101.264   4.4513 -5.736862 6.083040 
1 1 1    8   10   18 o  109.227   6.9185   31.008   12.524  187.446   5.8838 -156.4380 13.83706 
1 1 1    8   10   19 o   27.365   3.1196   38.430   3.4840   16.299   5.1757 22.13121 6.239124 
1 1 1    8   10   20 o   62.291   4.6919   20.439   7.7199  104.142   5.3347 -83.70280 9.383748 
1 1 1    8   10   21 o  154.188   5.9710  158.875   8.1014  149.501   8.7737 9.374588 11.94201 
1 1 1    8   10   22 f   18.469   4.5021   18.640   6.1453   18.297   6.5811 0.3429298 9.004189 
1 1 1    8   10   23 o  138.096   5.9535  116.017   7.8858  160.174   8.9215 -44.15749 11.90707 
1 1 1    8   10   24 o   41.274   4.2126   17.899   6.8853   64.649   4.8556 -46.75031 8.425270 
1 1 1    8   10   25 o   43.899   4.0498   14.411   6.1963   73.387   5.2164 -58.97614 8.099670 
1 1 1    8   10   26 o   38.382   4.2367   44.352   4.8617   32.411   6.9399 11.94130 8.473352 
1 1 1    8   10   27 o   50.223   3.1287   47.497   4.2420   52.950   4.5999 -5.453102 6.257311 
1 1 1    8   10   28 o   39.419   3.7449   41.470   4.6658   37.368   5.8590 4.102448 7.489839 
1 1 1    8   10   29 o   26.301   4.3924   18.658   6.9897   33.944   5.3214 -15.28668 8.784799 
1 1 1    8   10   30 o   38.427   3.5851   34.440   5.1566   42.413   4.9820 -7.972519 7.170118 
1 1 1    8   10   31 o   24.912   5.0448   23.519   6.9716   26.304   7.2935 -2.785069 10.08955 
1 1 1    8   10   32 o   24.808   4.8227   17.846   7.0759   31.770   6.5548 -13.92430 9.645380 
1 1 1    8   10   33 o   22.218   4.9106   14.686   6.5310   29.751   7.3351 -15.06464 9.821283 
1 1 1    8   10   34 o   14.330   4.4319   15.381   6.5052   13.279   6.0207 2.102654 8.863718 
1 1 1    8   11    0 o   91.744   2.1454   93.776   2.4544   89.713   3.5196 4.063583 4.290885 
1 1 1    8   11    1 o  299.119   8.5784  299.119   8.5784  ?   ?       ?      ? 
1 1 1    8   11    2 o  139.180   3.6439  141.212   5.3175  137.149   4.9837 4.063583 7.287848 
1 1 1    8   11    3 o  144.479   5.1157  144.479   5.1157  ?   ?       ?      ? 
1 1 1    8   11    4 o  439.029   20.338  439.029   20.338  ?   ?       ?      ? 
1 1 1    8   11    5 o   93.290   4.1947   93.290   4.1947  ?   ?       ?      ? 
1 1 1    8   11    6 o  286.933   11.030  286.933   11.030  ?   ?       ?      ? 
1 1 1    8   11    7 o  162.050   6.9742  ?   ?   162.050   6.9742      ?      ? 
1 1 1    8   11    8 o  114.263   4.3054   84.426   6.2993  144.100   5.8707 -59.67448 8.610879 
1 1 1    8   11    9 o  294.779   10.745  294.779   10.745  ?   ?       ?      ? 
1 1 1    8   11   10 o   99.399   5.3103   99.399   5.3103  ?   ?       ?      ? 
1 1 1    8   11   11 o   65.436   4.5920   17.476   7.5323  113.396   5.2548 -95.92046 9.184090 
1 1 1    8   11   12 o   72.233   2.5473   71.908   3.8078   72.558   3.3848 -0.6499023 5.094659 
1 1 1    8   11   13 o   17.713   4.1130   17.105   6.5454   18.322   4.9822 -1.216871 8.225905 
1 1 1    8   11   14 o  122.370   7.5102   33.686   13.967  211.055   5.5270 -177.3689 15.02049 
1 1 1    8   11   15 o   30.512   3.7359   30.512   3.7359  ?   ?       ?      ? 
1 1 1    8   11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11   17 f  189.428   6.2949  190.185   9.9729  188.670   7.6840 1.515121 12.58983 
1 1 1    8   11   18 f  124.494   5.5506   71.507   9.4917  177.482   5.7572 -105.9745 11.10128 
1 1 1    8   11   19 o   56.794   2.4479   57.413   3.3670   56.175   3.5543 1.238495 4.895847 
1 1 1    8   11   20 o   60.339   2.9110   43.052   4.8802   77.626   3.1749 -34.57415 5.822069 
1 1 1    8   11   21 o   68.438   4.9808   18.019   7.8561  118.858   6.1249 -100.8395 9.961524 
1 1 1    8   11   22 o   76.560   3.1662   74.517   3.8523   78.603   5.0258 -4.086121 6.332368 
1 1 1    8   11   23 o   41.790   4.1511   20.997   7.0881   62.582   4.3225 -41.58521 8.302134 
1 1 1    8   11   24 o   33.855   5.1466   33.855   5.1466  ?   ?       ?      ? 
1 1 1    8   11   25 o   75.965   4.3077   75.965   4.3077  ?   ?       ?      ? 
1 1 1    8   11   26 o   47.594   3.2876   47.299   4.1308   47.890   5.1156 -0.5906715 6.575193 
1 1 1    8   11   27 o   28.927   3.8995   13.442   5.8560   44.412   5.1509 -30.96987 7.799028 
1 1 1    8   11   28 f   42.817   4.2211   14.520   6.3239   71.115   5.5927 -56.59528 8.442152 
1 1 1    8   11   29 o   23.356   4.4396   14.404   6.2336   32.308   6.3232 -17.90379 8.879194 
1 1 1    8   11   30 o   33.153   6.7589   31.533   10.015   34.773   9.0797 -3.239410 13.51783 
1 1 1    8   11   31 o   23.873   5.0232   21.433   7.0750   26.313   7.1326 -4.879951 10.04631 
1 1 1    8   11   32 o   26.342   5.3161   26.250   7.1970   26.434   7.8262 -0.1842918 10.63230 
1 1 1    8   11   33 o   21.722   5.5312   21.056   7.8898   22.388   7.7543 -1.332918 11.06248 
1 1 1    8   11   34 o   16.280   4.7995   15.581   6.5915   16.979   6.9781 -1.397712 9.599074 
1 1 1    8   12    0 o  289.602   7.8513  289.602   7.8513  ?   ?       ?      ? 
1 1 1    8   12    1 o  298.115   8.1985  325.256   8.3778  270.974   14.095 54.28168 16.39705 
1 1 1    8   12    2 o   63.335   1.8411   66.539   1.9347   60.130   3.1329 6.409222 3.682164 
1 1 1    8   12    3 o  265.869   6.7681  265.357   7.4776  266.382   11.283 -1.025604 13.53625 
1 1 1    8   12    4 o   85.063   2.3193   94.246   2.4315   75.880   3.9503 18.36623 4.638658 
1 1 1    8   12    5 f  162.495   4.9475  131.300   7.7170  193.690   6.1936 -62.39075 9.895078 
1 1 1    8   12    6 o  167.083   9.8449   80.090   17.181  254.076   9.6174 -173.9858 19.68978 
1 1 1    8   12    7 o  119.325   5.8079   62.891   10.380  175.760   5.2130 -112.8684 11.61576 
1 1 1    8   12    8 o  154.088   6.1689  154.088   6.1689  ?   ?       ?      ? 
1 1 1    8   12    9 o   49.052   1.9211   50.135   2.6258   47.969   2.8050 2.165680 3.842249 
1 1 1    8   12   10 o   99.000   3.5988   78.021   5.7208  119.980   4.3677 -41.95896 7.197536 
1 1 1    8   12   11 o  201.270   6.1038  254.721   6.4937  147.819   10.337 106.9019 12.20767 
1 1 1    8   12   12 o  350.984   12.945  350.984   12.945  ?   ?       ?      ? 
1 1 1    8   12   13 o  110.623   3.8179  109.386   5.0697  111.861   5.7099 -2.474464 7.635787 
1 1 1    8   12   14 o   71.905   2.6982   72.331   3.3662   71.480   4.2178 0.8513565 5.396429 
1 1 1    8   12   15 o  150.040   4.5968  155.553   5.9217  144.527   7.0325 11.02545 9.193607 
1 1 1    8   12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12   17 o  130.380   5.7014  ?   ?   130.380   5.7014      ?      ? 
1 1 1    8   12   18 o  143.125   4.6492  143.033   6.2448  143.217   6.8893 -0.1841888 9.298385 
1 1 1    8   12   19 o  103.129   3.8722  103.287   5.4791  102.971   5.4731 0.3163071 7.744362 
1 1 1    8   12   20 f   98.039   4.5664   72.418   6.4259  123.659   6.4897 -51.24104 9.132787 
1 1 1    8   12   21 o  128.841   4.8285  133.808   5.8162  123.875   7.7091 9.933220 9.657055 
1 1 1    8   12   22 o   70.011   3.4679   60.186   4.6679   79.836   5.1300 -19.64992 6.935883 
1 1 1    8   12   23 o   15.362   6.1523   15.362   6.1523  ?   ?       ?      ? 
1 1 1    8   12   24 o  186.900   7.8032  181.646   10.024  192.154   11.961 -10.50786 15.60639 
1 1 1    8   12   25 o   36.927   4.3505   22.202   7.1278   51.652   4.9902 -29.45032 8.700987 
1 1 1    8   12   26 o   19.792   6.5024   19.792   6.5024  ?   ?       ?      ? 
1 1 1    8   12   27 o   21.097   4.8528   18.332   6.5931   23.862   7.1225 -5.530197 9.705641 
1 1 1    8   12   28 o   20.928   4.8616   17.908   6.7674   23.947   6.9817 -6.038980 9.723225 
1 1 1    8   12   29 o   53.092   3.7083   39.276   5.8101   66.908   4.6096 -27.63196 7.416573 
1 1 1    8   12   30 f   37.049   3.8370   14.203   6.1855   59.896   4.5420 -45.69280 7.674006 
1 1 1    8   12   31 o   17.815   4.8120   13.788   6.0499   21.841   7.4845 -8.053520 9.623907 
1 1 1    8   12   32 f   14.889   4.4875   12.673   5.7776   17.105   6.8680 -4.432046 8.974991 
1 1 1    8   12   33 o   22.167   5.2992   21.858   7.6928   22.475   7.2900 -0.6173706 10.59831 
1 1 1    8   12   34 o   13.891   4.4100   15.202   6.6165   12.581   5.8322 2.620252 8.819990 
1 1 1    8   13    0 o   49.864   1.4081   46.919   1.8081   52.809   2.1591 -5.889343 2.816211 
1 1 1    8   13    1 o  248.288   6.6457  246.406   6.8647  250.169   11.381 -3.762833 13.29133 
1 1 1    8   13    2 o   68.987   1.8016   67.088   2.0929   70.885   2.9332 -3.796364 3.603282 
1 1 1    8   13    3 o   40.609   1.5245   38.893   1.8849   42.326   2.3967 -3.432137 3.049072 
1 1 1    8   13    4 o   85.932   2.1418   84.727   2.5450   87.136   3.4456 -2.408569 4.283637 
1 1 1    8   13    5 o   61.282   1.8566   62.305   1.9864   60.258   3.1373 2.046665 3.713259 
1 1 1    8   13    6 o  444.926   14.335  457.804   15.654  432.048   24.020 25.75641 28.67061 
1 1 1    8   13    7 o  135.691   3.6924  156.505   4.7608  114.877   5.6454 41.62774 7.384782 
1 1 1    8   13    8 o   56.498   2.1712   56.870   2.9511   56.126   3.1856 0.7439232 4.342457 
1 1 1    8   13    9 o  153.859   6.1749  115.102   8.2846  192.616   9.1587 -77.51412 12.34978 
1 1 1    8   13   10 o  197.044   5.6935  205.355   6.8169  188.733   9.1210 16.62268 11.38695 
1 1 1    8   13   11 o   32.445   2.2178   28.537   3.3866   36.353   2.8644 -7.815788 4.435521 
1 1 1    8   13   12 o  174.882   11.126   58.476   20.979  291.288   7.4166 -232.8116 22.25185 
1 1 1    8   13   13 f  166.655   5.2802  167.704   7.8221  165.606   7.0949 2.097824 10.56042 
1 1 1    8   13   14 f   45.716   2.3347   44.523   3.4542   46.908   3.1418 -2.384521 4.669314 
1 1 1    8   13   15 o   52.941   2.7816   70.320   3.5529   35.562   4.2808 34.75872 5.563146 
1 1 1    8   13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   13   18 o   79.172   2.7767   78.860   3.9828   79.484   3.8700 -0.6246185 5.553341 
1 1 1    8   13   19 o   86.466   3.0119   91.999   4.0059   80.933   4.4988 11.06630 6.023794 
1 1 1    8   13   20 f   55.390   4.3884   20.622   7.4630   90.159   4.6189 -69.53712 8.776731 
1 1 1    8   13   21 o  122.952   4.4444  126.239   4.9932  119.665   7.3538 6.574455 8.888797 
1 1 1    8   13   22 o   92.954   7.0525   29.435   11.335  156.473   8.3944 -127.0378 14.10499 
1 1 1    8   13   23 o  160.702   6.1364  169.273   7.9519  152.132   9.3482 17.14070 12.27283 
1 1 1    8   13   24 o   27.467   4.5712   26.503   6.4000   28.430   6.5287 -1.927284 9.142420 
1 1 1    8   13   25 o   37.590   4.0196   17.419   6.8223   57.761   4.2527 -40.34200 8.039224 
1 1 1    8   13   26 o   51.701   3.3110   56.531   4.1520   46.871   5.1587 9.660126 6.622002 
1 1 1    8   13   27 o   24.278   4.8283   19.012   6.8998   29.545   6.7561 -10.53253 9.656692 
1 1 1    8   13   28 o   19.691   4.5194   12.299   5.6584   27.083   7.0485 -14.78436 9.038763 
1 1 1    8   13   29 o   65.686   3.3610   63.672   4.4481   67.699   5.0397 -4.027657 6.721941 
1 1 1    8   13   30 o   53.938   3.3271   50.533   4.6451   57.342   4.7645 -6.808994 6.654123 
1 1 1    8   13   31 o   21.002   4.8237   14.944   6.5810   27.060   7.0542 -12.11568 9.647331 
1 1 1    8   13   32 o   20.513   4.9255   17.471   6.7964   23.556   7.1311 -6.084383 9.851038 
1 1 1    8   13   33 o   14.982   4.4720   13.048   6.0101   16.916   6.6238 -3.867551 8.944023 
1 1 1    8   13   34 o   18.888   5.6146   18.629   7.2835   19.147   8.5467 -0.5186386 11.22925 
1 1 1    8   14    0 o  148.492   3.5312  149.581   4.0041  147.403   5.8176 2.178406 7.062381 
1 1 1    8   14    1 o  162.834   4.6945  162.834   4.6945  ?   ?       ?      ? 
1 1 1    8   14    2 o  195.609   4.9588  222.684   5.0213  168.533   8.5526 54.15163 9.917678 
1 1 1    8   14    3 o  153.042   4.0685  169.964   3.9524  136.120   7.1125 33.84341 8.136907 
1 1 1    8   14    4 o   59.522   1.8295   62.776   2.0627   56.268   3.0220 6.507504 3.658916 
1 1 1    8   14    5 o  211.495   5.1337  211.917   5.7934  211.074   8.4768 0.8421631 10.26739 
1 1 1    8   14    6 o  244.416   6.9123  244.416   6.9123  ?   ?       ?      ? 
1 1 1    8   14    7 o  110.905   3.2352  115.878   4.3969  105.933   4.7470 9.944923 6.470444 
1 1 1    8   14    8 o   84.611   4.2156   84.611   4.2156  ?   ?       ?      ? 
1 1 1    8   14    9 f   95.008   3.0007   97.905   3.8850   92.110   4.5742 5.795746 6.001371 
1 1 1    8   14   10 o   59.156   2.3111   58.037   3.0991   60.274   3.4293 -2.237602 4.622214 
1 1 1    8   14   11 o   28.156   2.5101   27.988   3.5972   28.324   3.5019 -0.3365173 5.020251 
1 1 1    8   14   12 o   51.058   2.4593   37.546   3.8485   64.571   3.0631 -27.02546 4.918639 
1 1 1    8   14   13 o   31.783   2.7980   12.909   4.9702   50.657   2.5714 -37.74791 5.595981 
1 1 1    8   14   14 o   46.748   2.4214   58.428   3.3157   35.069   3.5298 23.35978 4.842845 
1 1 1    8   14   15 o   30.081   3.5576  ?   ?    30.081   3.5576      ?      ? 
1 1 1    8   14   16 o   9.0404   4.1992   9.0404   4.1992  ?   ?       ?      ? 
1 1 1    8   14   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14   18 o   75.815   3.1576   59.003   4.4735   92.626   4.4576 -33.62294 6.315257 
1 1 1    8   14   19 o  118.346   3.8385  113.319   4.7845  123.373   6.0037 -10.05444 7.677003 
1 1 1    8   14   20 o   82.020   5.8766   23.978   9.8352  140.062   6.4349 -116.0839 11.75328 
1 1 1    8   14   21 o   59.215   4.0102   59.215   4.0102  ?   ?       ?      ? 
1 1 1    8   14   22 o  118.162   5.2187  118.162   5.2187  ?   ?       ?      ? 
1 1 1    8   14   23 o   55.795   4.5697   29.024   7.1848   82.566   5.6488 -53.54192 9.139443 
1 1 1    8   14   24 o  124.955   4.9102  123.402   5.9167  126.508   7.8380 -3.105804 9.820443 
1 1 1    8   14   25 o   32.338   3.8586   27.714   6.5525   36.962   4.0766 -9.248201 7.717107 
1 1 1    8   14   26 o   55.279   4.2563   15.888   7.0253   94.670   4.8073 -78.78175 8.512652 
1 1 1    8   14   27 o   22.947   5.0347   23.611   6.9994   22.283   7.2389 1.328777 10.06942 
1 1 1    8   14   28 o   59.334   4.7425   24.772   8.3314   93.896   4.5336 -69.12473 9.485024 
1 1 1    8   14   29 o   24.244   4.2109   14.526   6.3553   33.963   5.5260 -19.43612 8.421768 
1 1 1    8   14   30 o   19.535   4.7516   21.483   6.6943   17.586   6.7452 3.897642 9.503248 
1 1 1    8   14   31 o   43.328   4.9629   38.259   6.0028   48.398   7.9049 -10.13922 9.925792 
1 1 1    8   14   32 f   15.163   4.8005   12.185   5.6818   18.141   7.7392 -5.955389 9.600953 
1 1 1    8   14   33 o   17.670   5.5393   15.216   6.5525   20.123   8.9330 -4.907380 11.07850 
1 1 1    8   14   34 f   16.857   5.3518   17.852   8.4028   15.863   6.6303 1.989487 10.70363 
1 1 1    8   15    0 o  139.628   3.6318  131.627   4.1324  147.629   5.9735 -16.00249 7.263561 
1 1 1    8   15    1 o  125.267   3.2054  118.507   3.7791  132.027   5.1786 -13.52010 6.410894 
1 1 1    8   15    2 o  140.106   3.9784  142.661   4.0931  137.550   6.8233 5.110901 7.956813 
1 1 1    8   15    3 o  141.582   4.2727  161.743   4.1339  121.421   7.4789 40.32127 8.545393 
1 1 1    8   15    4 o   74.402   2.5111   75.287   2.8564   73.518   4.1307 1.768906 5.022158 
1 1 1    8   15    5 o   44.723   1.8540   51.114   1.8678   38.332   3.2031 12.78127 3.707932 
1 1 1    8   15    6 o  158.737   4.5527  149.255   5.4662  168.219   7.2820 -18.96454 9.105330 
1 1 1    8   15    7 o  162.030   4.8117  165.764   4.7168  158.296   8.3881 7.467697 9.623332 
1 1 1    8   15    8 o  109.277   3.1638  129.638   4.0829   88.915   4.8340 40.72333 6.327554 
1 1 1    8   15    9 o   26.187   2.5995   21.986   4.1921   30.389   3.0752 -8.402952 5.199062 
1 1 1    8   15   10 o   21.067   3.0843   23.237   4.4865   18.896   4.2335 4.341404 6.168556 
1 1 1    8   15   11 o  105.897   3.0567  111.954   4.1035   99.841   4.5316 12.11248 6.113454 
1 1 1    8   15   12 o   78.835   5.3019   28.684   9.8091  128.986   4.0276 -100.3021 10.60378 
1 1 1    8   15   13 o  123.279   3.8692  128.284   4.7643  118.274   6.0978 10.00970 7.738321 
1 1 1    8   15   14 o  113.546   3.6690  112.887   5.0707  114.204   5.3043 -1.316849 7.338070 
1 1 1    8   15   15 o  131.532   4.4644  143.792   6.5295  119.273   6.0900 24.51902 8.928712 
1 1 1    8   15   16 o  134.940   4.4756  133.355   6.0639  136.525   6.5841 -3.169479 8.951100 
1 1 1    8   15   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15   18 o   94.560   5.0674  ?   ?    94.560   5.0674      ?      ? 
1 1 1    8   15   19 o  130.212   6.4147   77.198   10.003  183.227   8.0330 -106.0284 12.82948 
1 1 1    8   15   20 o   63.032   2.9951   59.547   3.7371   66.517   4.6815 -6.969616 5.990231 
1 1 1    8   15   21 o   66.632   3.5385   67.011   4.7016   66.254   5.2895 0.7564926 7.076995 
1 1 1    8   15   22 o   98.163   5.0811   65.114   7.2297  131.213   7.1417 -66.09899 10.16228 
1 1 1    8   15   23 o   47.656   3.2742   51.045   3.7074   44.266   5.3979 6.779560 6.548440 
1 1 1    8   15   24 o   51.294   4.5471   16.851   7.0120   85.737   5.7912 -68.88614 9.094283 
1 1 1    8   15   25 o   66.586   3.4403   69.240   4.4103   63.932   5.2812 5.308170 6.880551 
1 1 1    8   15   26 o   33.770   4.3108   21.758   7.1278   45.782   4.8505 -24.02393 8.621653 
1 1 1    8   15   27 o   19.850   5.4558   11.423   5.4147   28.277   9.4734 -16.85390 10.91164 
1 1 1    8   15   28 f   38.233   3.8756   37.822   5.3127   38.645   5.6442 -0.8232956 7.751256 
1 1 1    8   15   29 o   35.618   3.7544   13.710   6.2547   57.526   4.1546 -43.81606 7.508798 
1 1 1    8   15   30 o   27.670   4.4731   16.419   7.0278   38.922   5.5358 -22.50308 8.946239 
1 1 1    8   15   31 o   41.274   3.8643   38.981   5.9093   43.567   4.9812 -4.585651 7.728619 
1 1 1    8   15   32 o   15.796   4.7027   13.651   6.0341   17.941   7.2147 -4.289881 9.405423 
1 1 1    8   15   33 o   13.629   4.3411   11.673   5.4744   15.584   6.7390 -3.911232 8.682282 
1 1 1    8   15   34 o   17.092   5.1790   15.860   7.7141   18.323   6.9122 -2.462809 10.35790 
1 1 1    8   16    0 o  121.149   3.2251  117.749   3.5849  124.550   5.3623 -6.801018 6.450256 
1 1 1    8   16    1 o  226.958   6.1063  227.968   6.0442  225.949   10.612 2.019196 12.21265 
1 1 1    8   16    2 o  127.694   3.7614  127.694   3.7614  ?   ?       ?      ? 
1 1 1    8   16    3 o  229.026   6.4043  229.113   6.5005  228.940   11.037 0.1730499 12.80868 
1 1 1    8   16    4 o   69.276   2.2011   69.134   2.4820   69.418   3.6358 -0.2834625 4.402180 
1 1 1    8   16    5 o  152.281   4.0518  163.422   4.5375  141.141   6.7140 22.28137 8.103504 
1 1 1    8   16    6 o  183.883   4.2688  181.345   5.1548  186.421   6.8058 -5.075806 8.537666 
1 1 1    8   16    7 o  189.926   4.9360  198.475   5.5809  181.377   8.1431 17.09772 9.872025 
1 1 1    8   16    8 o   86.403   2.4876   85.160   3.4584   87.647   3.5766 -2.487541 4.975250 
1 1 1    8   16    9 f   32.317   2.0436   34.662   2.2046   29.971   3.4417 4.691071 4.087207 
1 1 1    8   16   10 o  155.276   5.0884  125.229   7.5838  185.324   6.7862 -60.09519 10.17677 
1 1 1    8   16   11 o  131.656   4.1558  134.341   5.0510  128.971   6.6007 5.369522 8.311558 
1 1 1    8   16   12 o   70.267   2.4435   71.284   3.5015   69.250   3.4093 2.034409 4.887060 
1 1 1    8   16   13 o   29.551   2.6245   28.746   3.7545   30.356   3.6683 -1.610445 5.249057 
1 1 1    8   16   14 o  106.973   3.4692   99.297   5.1383  114.648   4.6625 -15.35160 6.938376 
1 1 1    8   16   15 o   82.567   3.6302   61.941   5.3355  103.194   4.9241 -41.25311 7.260415 
1 1 1    8   16   16 o   18.355   3.9538   17.954   5.5348   18.756   5.6476 -0.8018303 7.907545 
1 1 1    8   16   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16   19 o   59.784   2.7390   58.332   3.4692   61.235   4.2395 -2.902477 5.478048 
1 1 1    8   16   20 o   44.473   3.8430   16.343   6.4500   72.603   4.1801 -56.25985 7.686017 
1 1 1    8   16   21 o   34.496   3.8473   19.311   6.4178   49.680   4.2449 -30.36863 7.694677 
1 1 1    8   16   22 o   73.308   3.1620   85.334   3.7709   61.282   5.0768 24.05174 6.324089 
1 1 1    8   16   23 o   21.948   4.2286   12.571   5.5732   31.324   6.3610 -18.75209 8.457123 
1 1 1    8   16   24 o   25.050   4.4947   24.436   6.0531   25.663   6.6461 -1.226957 8.989478 
1 1 1    8   16   25 o   20.379   4.6334   16.311   6.4317   24.448   6.6712 -8.137430 9.266741 
1 1 1    8   16   26 o   47.570   3.3351   45.335   4.3376   49.805   5.0673 -4.469986 6.670250 
1 1 1    8   16   27 o   30.654   3.7044   12.096   5.6838   49.212   4.7523 -37.11638 7.408724 
1 1 1    8   16   28 o   53.426   3.2807   53.589   4.6813   53.264   4.5974 0.3253212 6.561306 
1 1 1    8   16   29 o   46.645   4.6102   31.602   7.7524   61.689   4.9917 -30.08733 9.220410 
1 1 1    8   16   30 o   14.171   4.4369   15.917   6.7790   12.426   5.7260 3.491130 8.873700 
1 1 1    8   16   31 o   25.096   5.0534   22.386   7.6860   27.805   6.5629 -5.418715 10.10676 
1 1 1    8   16   32 o   21.212   4.7534   15.080   6.5680   27.344   6.8732 -12.26383 9.506841 
1 1 1    8   16   33 o   18.955   4.7813   12.564   5.7258   25.346   7.6590 -12.78183 9.562690 
1 1 1    8   16   34 o   31.960   5.8134   24.527   10.183   39.394   5.6105 -14.86642 11.62671 
1 1 1    8   17    0 o  104.210   2.7414   99.468   3.2541  108.952   4.4127 -9.483421 5.482806 
1 1 1    8   17    1 o   61.897   1.9116   62.379   2.0427   61.415   3.2316 0.9637527 3.823115 
1 1 1    8   17    2 o  104.482   2.9345  105.714   3.0171  103.250   5.0342 2.463310 5.869071 
1 1 1    8   17    3 o  132.555   4.1582  132.555   4.1582  ?   ?       ?      ? 
1 1 1    8   17    4 o  108.291   2.4996  105.359   3.0519  111.222   3.9595 -5.862877 4.999207 
1 1 1    8   17    5 o   58.549   1.8241   61.404   1.9199   55.693   3.1022 5.710899 3.648248 
1 1 1    8   17    6 o   25.168   2.1263   20.876   3.1319   29.460   2.8768 -8.583706 4.252608 
1 1 1    8   17    7 o  157.931   3.9395  161.535   4.8371  154.327   6.2193 7.208893 7.878934 
1 1 1    8   17    8 o  188.375   4.6089  174.688   5.3736  202.062   7.4894 -27.37439 9.217751 
1 1 1    8   17    9 o   86.877   2.3078   88.602   2.7294   85.152   3.7221 3.450615 4.615549 
1 1 1    8   17   10 o   48.473   1.8288   49.750   2.2619   47.196   2.8744 2.554043 3.657683 
1 1 1    8   17   11 o   45.150   2.7764   29.027   4.6756   61.274   2.9953 -32.24746 5.552721 
1 1 1    8   17   12 o   75.656   2.7356   76.691   3.7696   74.620   3.9654 2.071007 5.471193 
1 1 1    8   17   13 o  113.729   3.3961  117.281   4.5796  110.176   5.0160 7.104324 6.792142 
1 1 1    8   17   14 f  113.453   3.7018  117.581   4.7673  109.325   5.6644 8.255966 7.403581 
1 1 1    8   17   15 o   89.702   3.1964   90.243   4.2698   89.160   4.7578 1.083908 6.392757 
1 1 1    8   17   16 o   93.414   3.6646   96.171   4.6269   90.657   5.6840 5.514236 7.329123 
1 1 1    8   17   17 o   48.238   3.6298   48.238   3.6298  ?   ?       ?      ? 
1 1 1    8   17   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   17   19 o   24.487   3.7807   13.100   5.5676   35.874   5.1161 -22.77417 7.561305 
1 1 1    8   17   20 o   38.834   3.8756   21.903   6.7020   55.764   3.8943 -33.86120 7.751295 
1 1 1    8   17   21 o   49.871   2.9784   46.615   4.0420   53.127   4.3756 -6.512291 5.956809 
1 1 1    8   17   22 o   45.104   4.2417   22.046   6.9332   68.161   4.8886 -46.11480 8.483371 
1 1 1    8   17   23 o   44.969   4.2277   26.000   6.8213   63.939   4.9964 -37.93847 8.455469 
1 1 1    8   17   24 o   35.908   3.5367   35.036   4.9741   36.781   5.0292 -1.745079 7.073450 
1 1 1    8   17   25 o   26.946   4.1576   16.536   6.4339   37.357   5.2675 -20.82143 8.315138 
1 1 1    8   17   26 o   41.132   3.4223   41.111   4.6247   41.153   5.0458 -0.4190826E-01 6.844538 
1 1 1    8   17   27 o   17.246   4.8525   17.986   6.9952   16.506   6.7271 1.480192 9.705025 
1 1 1    8   17   28 o   19.548   5.1407   19.458   7.0702   19.637   7.4647 -0.1790237 10.28146 
1 1 1    8   17   29 o   34.373   4.3267   19.420   7.3574   49.325   4.5553 -29.90549 8.653439 
1 1 1    8   17   30 o   25.049   4.5966   15.875   6.6333   34.223   6.3652 -18.34799 9.193244 
1 1 1    8   17   31 o   14.504   4.4921   13.434   6.1706   15.573   6.5298 -2.138597 8.984128 
1 1 1    8   17   32 o   18.096   4.9828   14.867   6.6025   21.326   7.4647 -6.459165 9.965672 
1 1 1    8   17   33 o   23.194   4.9270   15.560   6.6839   30.828   7.2406 -15.26780 9.853994 
1 1 1    8   18    0 o  111.298   2.6013  113.656   3.1519  108.940   4.1392 4.715996 5.202637 
1 1 1    8   18    1 o   75.849   2.0273   77.330   2.2292   74.368   3.3868 2.961861 4.054560 
1 1 1    8   18    2 o   25.967   1.8717   27.996   2.1797   23.938   3.0434 4.057320 3.743411 
1 1 1    8   18    3 o   78.884   2.4783   78.884   2.4783  ?   ?       ?      ? 
1 1 1    8   18    4 o  132.002   3.5332  132.002   3.5332  ?   ?       ?      ? 
1 1 1    8   18    5 o   75.263   1.9358   70.843   2.3225   79.683   3.0975 -8.840042 3.871527 
1 1 1    8   18    6 o  196.928   4.5784  196.349   5.4763  197.506   7.3388 -1.157028 9.156837 
1 1 1    8   18    7 o  179.972   4.1336  174.567   5.1145  185.377   6.4952 -10.81070 8.267132 
1 1 1    8   18    8 o  177.083   4.3207  171.322   5.2638  182.843   6.8531 -11.52193 8.641343 
1 1 1    8   18    9 o  104.580   2.8328  113.184   3.2700   95.976   4.6266 17.20773 5.665562 
1 1 1    8   18   10 o  139.287   3.9135  142.555   4.0641  136.018   6.6891 6.537903 7.826945 
1 1 1    8   18   11 f   83.626   2.8323   83.657   3.8985   83.595   4.1097 0.6265259E-01 5.664579 
1 1 1    8   18   12 o   59.416   2.3449   59.907   2.3303   58.926   4.0698 0.9816704 4.689744 
1 1 1    8   18   13 o   59.423   2.4955   63.408   3.2206   55.438   3.8128 7.969467 4.990947 
1 1 1    8   18   14 o  151.488   5.0411  152.855   6.9543  150.121   7.2998 2.733826 10.08215 
1 1 1    8   18   15 o  109.705   3.5896  107.287   4.9354  112.124   5.2137 -4.837715 7.179215 
1 1 1    8   18   16 o   56.679   2.6232   57.447   3.6856   55.911   3.7337 1.536419 5.246356 
1 1 1    8   18   17 o  182.758   6.3715  180.537   8.4185  184.980   9.5662 -4.442810 12.74300 
1 1 1    8   18   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   18   19 o   71.184   4.7215  ?   ?    71.184   4.7215      ?      ? 
1 1 1    8   18   20 o   30.589   3.5970   33.105   4.7736   28.072   5.3820 5.033392 7.193931 
1 1 1    8   18   21 f  102.712   3.6148  101.604   4.6067  103.820   5.5719 -2.216187 7.229634 
1 1 1    8   18   22 o   38.428   3.9427   13.665   6.0136   63.191   5.1008 -49.52677 7.885498 
1 1 1    8   18   23 o   58.682   3.2522   48.643   4.5340   68.720   4.6636 -20.07767 6.504372 
1 1 1    8   18   24 o   44.680   3.2360   51.385   3.9970   37.975   5.0903 13.41036 6.472009 
1 1 1    8   18   25 o   44.639   4.0513   19.467   7.1475   69.811   3.8165 -50.34399 8.102558 
1 1 1    8   18   26 o   41.230   3.5034   42.005   4.3797   40.455   5.4693 1.549389 7.006820 
1 1 1    8   18   27 o   29.300   4.0219   15.939   6.4961   42.661   4.7439 -26.72189 8.043875 
1 1 1    8   18   28 f   20.593   5.0185   22.716   7.0699   18.471   7.1245 4.244631 10.03701 
1 1 1    8   18   29 o   26.051   4.3091   13.692   6.2809   38.410   5.9011 -24.71772 8.618118 
1 1 1    8   18   30 o   28.023   4.3557   13.319   6.2246   42.727   6.0946 -29.40762 8.711489 
1 1 1    8   18   31 o   15.718   4.8149   16.590   7.1442   14.845   6.4569 1.744684 9.629712 
1 1 1    8   18   32 o   13.479   4.3870   11.879   5.7341   15.079   6.6410 -3.200052 8.773973 
1 1 1    8   18   33 o   27.274   5.5438   15.617   7.2291   38.930   8.4068 -23.31213 11.08755 
1 1 1    8   19    0 o   43.449   1.7883   41.140   2.1757   45.757   2.8387 -4.617214 3.576521 
1 1 1    8   19    1 o  177.033   4.9147  179.887   5.0391  174.179   8.4395 5.708420 9.829456 
1 1 1    8   19    2 o  206.990   5.5493  206.124   5.2870  207.855   9.7584 -1.730621 11.09856 
1 1 1    8   19    3 o  139.746   4.5394  139.746   4.5394  ?   ?       ?      ? 
1 1 1    8   19    4 o   99.049   2.8783   99.049   2.8783  ?   ?       ?      ? 
1 1 1    8   19    5 o   57.988   1.9974   62.312   1.9313   53.665   3.4970 8.646446 3.994853 
1 1 1    8   19    6 o  111.883   2.8024  111.279   3.2933  112.486   4.5351 -1.206543 5.604742 
1 1 1    8   19    7 o   39.633   1.8369   38.096   2.2699   41.170   2.8887 -3.073383 3.673828 
1 1 1    8   19    8 o  164.240   4.1914  166.988   4.9340  161.491   6.7770 5.496735 8.382835 
1 1 1    8   19    9 o   60.958   1.9628   60.768   2.2558   61.147   3.2127 -0.3788452 3.925539 
1 1 1    8   19   10 o   73.780   2.3579   73.121   3.1038   74.438   3.5504 -1.316597 4.715832 
1 1 1    8   19   11 o   72.535   2.2963   73.341   2.6887   71.729   3.7233 1.612572 4.592617 
1 1 1    8   19   12 o  103.132   2.8046  101.020   3.2391  105.243   4.5795 -4.223488 5.609275 
1 1 1    8   19   13 o  164.514   5.1171  164.796   5.1604  164.233   8.8380 0.5630646 10.23429 
1 1 1    8   19   14 o   64.356   2.2849   65.176   3.5045   63.536   2.9328 1.639709 4.569805 
1 1 1    8   19   15 o  160.284   5.3579  152.947   7.5629  167.621   7.5916 -14.67438 10.71584 
1 1 1    8   19   16 o   65.990   3.0287   70.591   3.8502   61.388   4.6764 9.202896 6.057426 
1 1 1    8   19   17 o   71.967   2.8951   69.432   4.1997   74.501   3.9862 -5.068306 5.790239 
1 1 1    8   19   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   19   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   19   20 o   36.585   2.9455   35.230   4.6946   37.940   3.5587 -2.709419 5.890966 
1 1 1    8   19   21 o   67.915   2.4436   79.293   3.6018   56.538   3.3034 22.75449 4.887227 
1 1 1    8   19   22 o   16.694   4.3005   19.902   6.4168   13.487   5.7273 6.414162 8.600999 
1 1 1    8   19   23 o   41.256   3.4407   35.290   5.4086   47.221   4.2545 -11.93090 6.881422 
1 1 1    8   19   24 o   33.281   3.6266   32.999   5.1803   33.562   5.0767 -0.5630913 7.253139 
1 1 1    8   19   25 o   20.732   4.4840   13.256   5.8721   28.207   6.7783 -14.95148 8.968093 
1 1 1    8   19   26 o   32.129   4.3566   33.159   6.2945   31.099   6.0249 2.060356 8.713182 
1 1 1    8   19   27 o   35.811   4.0923   17.524   6.9292   54.097   4.3560 -36.57380 8.184657 
1 1 1    8   19   28 o   36.909   3.9565   38.001   5.4933   35.816   5.6955 2.185001 7.912951 
1 1 1    8   19   29 o   20.094   5.0490   20.371   7.1938   19.818   7.0865 0.5532265 10.09799 
1 1 1    8   19   30 o   28.656   4.8177   26.972   7.0895   30.340   6.5252 -3.367931 9.635331 
1 1 1    8   19   31 o   14.100   4.4555   13.815   6.2969   14.386   6.3051 -0.5704374 8.911004 
1 1 1    8   19   32 o   14.656   4.5325   14.301   6.5143   15.012   6.3039 -0.7106533 9.065070 
1 1 1    8   19   33 o   42.181   5.4545   44.588   8.2466   39.773   7.1414 4.815178 10.90901 
1 1 1    8   20    0 o  157.731   4.2877  157.850   4.5113  157.611   7.2929 0.2395325 8.575435 
1 1 1    8   20    1 o   67.800   1.9671   68.292   2.2125   67.308   3.2532 0.9834747 3.934271 
1 1 1    8   20    2 o   91.759   2.4950   88.659   3.0256   94.859   3.9681 -6.199615 4.990004 
1 1 1    8   20    3 o  101.504   2.7778  101.176   2.8249  101.831   4.7839 -0.6543427 5.555650 
1 1 1    8   20    4 o   68.208   2.3001   68.208   2.3001  ?   ?       ?      ? 
1 1 1    8   20    5 o   88.108   2.6815   88.108   2.6815  ?   ?       ?      ? 
1 1 1    8   20    6 o  141.421   4.1414  132.422   4.3310  150.419   7.0602 -17.99664 8.282741 
1 1 1    8   20    7 o   45.975   1.6448   42.520   2.2313   49.430   2.4172 -6.909908 3.289612 
1 1 1    8   20    8 o  109.602   2.9298  109.519   3.4400  109.686   4.7435 -0.1674881 5.859612 
1 1 1    8   20    9 o  141.039   4.0238  142.743   4.1334  139.335   6.9050 3.408539 8.047628 
1 1 1    8   20   10 f  132.982   4.1340  136.212   4.2347  129.752   7.1013 6.460663 8.268057 
1 1 1    8   20   11 o  124.283   3.5762  124.329   3.8332  124.237   6.0385 0.9220886E-01 7.152442 
1 1 1    8   20   12 o  165.051   5.0001  165.268   5.3873  164.835   8.4251 0.4337158 10.00028 
1 1 1    8   20   13 o   89.634   2.7305   87.349   3.3160   91.920   4.3390 -4.570763 5.461016 
1 1 1    8   20   14 o   31.711   2.9754   34.305   2.7265   29.117   5.2895 5.188580 5.950871 
1 1 1    8   20   15 o   35.357   2.5884   34.761   2.8564   35.952   4.3174 -1.191353 5.176791 
1 1 1    8   20   16 o   95.157   3.6556   95.814   4.4427   94.501   5.8065 1.313431 7.311202 
1 1 1    8   20   17 o   29.128   3.7564   28.213   5.7350   30.043   4.8529 -1.830544 7.512757 
1 1 1    8   20   18 o   79.667   4.0811   79.667   4.0811  ?   ?       ?      ? 
1 1 1    8   20   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   20   20 o   70.947   3.7553   46.127   6.0340   95.767   4.4721 -49.64036 7.510637 
1 1 1    8   20   21 o   28.523   3.7846   28.006   5.4504   29.041   5.2523 -1.035213 7.569268 
1 1 1    8   20   22 o   41.785   3.0058   40.018   4.4990   43.552   3.9874 -3.534340 6.011680 
1 1 1    8   20   23 o   33.903   3.9463   17.480   6.6372   50.326   4.2707 -32.84623 7.892533 
1 1 1    8   20   24 o   58.119   3.4361   56.560   4.1222   59.679   5.4985 -3.118958 6.872106 
1 1 1    8   20   25 o   42.073   4.0297   20.019   7.2594   64.126   3.5005 -44.10678 8.059313 
1 1 1    8   20   26 o   57.265   3.0613   54.345   4.5080   60.185   4.1430 -5.839733 6.122633 
1 1 1    8   20   27 o   29.418   4.0111   15.824   6.5282   43.011   4.6624 -27.18769 8.022160 
1 1 1    8   20   28 o   22.860   4.9238   22.020   7.1785   23.700   6.7412 -1.680202 9.847611 
1 1 1    8   20   29 o   21.631   4.4759   15.283   6.4660   27.978   6.1906 -12.69507 8.951709 
1 1 1    8   20   30 o   45.662   3.6963   43.938   5.3132   47.386   5.1402 -3.448189 7.392640 
1 1 1    8   20   31 o   23.400   4.1699   11.424   5.4558   35.376   6.3076 -23.95189 8.339776 
1 1 1    8   20   32 o   20.360   5.3628   21.062   7.7744   19.658   7.3891 1.404362 10.72564 
1 1 1    8   21    0 o   62.785   1.8454   64.034   2.2411   61.536   2.9326 2.497307 3.690841 
1 1 1    8   21    1 o   53.084   1.7119   52.960   2.0749   53.208   2.7234 -0.2478905 3.423793 
1 1 1    8   21    2 o   57.654   1.9401   56.995   2.1250   58.313   3.2466 -1.317268 3.880207 
1 1 1    8   21    3 o   22.917   3.0332   25.719   2.8465   20.114   5.3572 5.604372 6.066430 
1 1 1    8   21    4 o   40.577   2.2888   40.577   2.2888  ?   ?       ?      ? 
1 1 1    8   21    5 o   58.141   2.3201   58.141   2.3201  ?   ?       ?      ? 
1 1 1    8   21    6 o   24.961   3.1291   24.961   3.1291  ?   ?       ?      ? 
1 1 1    8   21    7 o   53.787   2.0565   51.738   2.3582   55.835   3.3698 -4.096630 4.112982 
1 1 1    8   21    8 o   72.524   2.2610   77.170   2.4253   67.878   3.8165 9.292564 4.521935 
1 1 1    8   21    9 o   81.829   2.4026   82.407   2.7185   81.251   3.9623 1.156258 4.805156 
1 1 1    8   21   10 o  161.649   4.4148  161.516   4.9468  161.781   7.3138 -0.2651520 8.829629 
1 1 1    8   21   11 o  138.957   4.9786  143.076   4.5529  134.838   8.8554 8.237976 9.957221 
1 1 1    8   21   12 o   28.277   2.6857   27.585   3.1840   28.969   4.3260 -1.384056 5.371397 
1 1 1    8   21   13 o   86.569   2.9152   98.239   2.9132   74.898   5.0505 23.34031 5.830440 
1 1 1    8   21   14 o  149.544   4.2507  148.735   4.9103  150.353   6.9400 -1.618622 8.501468 
1 1 1    8   21   15 o   52.074   2.4837   50.618   3.3176   53.530   3.6972 -2.912022 4.967445 
1 1 1    8   21   16 o   75.996   2.8003   74.817   3.5499   77.174   4.3318 -2.356941 5.600536 
1 1 1    8   21   17 o   76.062   2.8475   70.232   2.9289   81.891   4.8842 -11.65929 5.695078 
1 1 1    8   21   18 o   99.543   4.0961  101.226   4.7499   97.860   6.6746 3.365906 8.192227 
1 1 1    8   21   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   21   20 o   45.510   3.8633   15.623   6.6847   75.396   3.8750 -59.77246 7.726624 
1 1 1    8   21   21 o   34.397   3.8585   21.215   6.8663   47.580   3.5222 -26.36469 7.716948 
1 1 1    8   21   22 f  107.989   3.5415  113.568   4.7750  102.410   5.2315 11.15791 7.082998 
1 1 1    8   21   23 o   17.237   4.5930   15.894   6.8081   18.581   6.1670 -2.686877 9.185955 
1 1 1    8   21   24 o   38.314   3.9414   23.625   6.9655   53.003   3.6905 -29.37810 7.882740 
1 1 1    8   21   25 o   34.150   3.6087   34.385   5.5028   33.916   4.6700 0.4690742 7.217366 
1 1 1    8   21   26 o   33.843   4.2111   20.126   7.1708   47.560   4.4175 -27.43449 8.422238 
1 1 1    8   21   27 o   27.798   4.4290   29.516   6.1806   26.081   6.3455 3.434959 8.858058 
1 1 1    8   21   28 f   26.284   3.5591   11.988   5.6127   40.580   4.3780 -28.59254 7.118222 
1 1 1    8   21   29 o   46.035   3.5669   46.493   5.2046   45.577   4.8790 0.9160919 7.133896 
1 1 1    8   21   30 o   21.723   4.1659   11.823   5.5716   31.622   6.1947 -19.79923 8.331742 
1 1 1    8   21   31 o   26.490   5.3570   25.259   8.2310   27.720   6.8586 -2.461447 10.71400 
1 1 1    8   21   32 o   13.499   4.2892   13.091   6.0152   13.907   6.1161 -0.8157740 8.578407 
1 1 1    8   22    0 f  108.919   2.7657  111.790   3.4767  106.048   4.3022 5.741631 5.531387 
1 1 1    8   22    1 o   60.736   1.8188   63.007   2.1254   58.465   2.9522 4.541897 3.637696 
1 1 1    8   22    2 o   64.748   2.0995   64.531   2.3227   64.966   3.4981 -0.4353333 4.199023 
1 1 1    8   22    3 o   41.754   1.9756   40.932   2.1666   42.576   3.3041 -1.643627 3.951133 
1 1 1    8   22    4 o   62.534   2.1761   62.534   2.1761  ?   ?       ?      ? 
1 1 1    8   22    5 o   60.636   2.1508   60.636   2.1508  ?   ?       ?      ? 
1 1 1    8   22    6 o  100.891   2.9463  100.891   2.9463  ?   ?       ?      ? 
1 1 1    8   22    7 f   70.808   2.4718   70.808   2.4718  ?   ?       ?      ? 
1 1 1    8   22    8 o  106.854   3.2649  110.404   3.3120  103.305   5.6275 7.098305 6.529822 
1 1 1    8   22    9 f   11.492   3.2978   12.380   4.6949   10.603   4.6326 1.777146 6.595645 
1 1 1    8   22   10 o   93.024   2.9542  102.315   3.0254   83.733   5.0750 18.58159 5.908376 
1 1 1    8   22   11 o   52.295   1.7627   53.071   2.2484   51.519   2.7152 1.552044 3.525319 
1 1 1    8   22   12 o   82.894   2.8420   81.070   3.8353   84.718   4.1951 -3.648590 5.684008 
1 1 1    8   22   13 o   59.289   2.3552   59.001   3.1363   59.578   3.5145 -0.5773621 4.710449 
1 1 1    8   22   14 o   87.538   2.8697   83.067   3.1082   92.009   4.8250 -8.941689 5.739472 
1 1 1    8   22   15 f  138.529   4.0641  137.458   4.3759  139.601   6.8497 -2.143219 8.128138 
1 1 1    8   22   16 o   25.930   3.4623   24.888   4.0374   26.973   5.6257 -2.084948 6.924590 
1 1 1    8   22   17 o   27.744   2.9741   27.933   3.1731   27.555   5.0312 0.3772564 5.948235 
1 1 1    8   22   18 o   16.820   3.8663   17.909   4.8274   15.731   6.0407 2.178164 7.732649 
1 1 1    8   22   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   22   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   22   21 o   56.030   2.8098   52.661   4.2468   59.398   3.6802 -6.736717 5.619518 
1 1 1    8   22   22 o   19.052   4.6941   17.398   6.7064   20.705   6.5698 -3.306744 9.388145 
1 1 1    8   22   23 o   39.074   3.3632   39.244   4.9512   38.904   4.5529 0.3400192 6.726363 
1 1 1    8   22   24 o   19.563   6.5282  ?   ?    19.563   6.5282      ?      ? 
1 1 1    8   22   25 o   36.566   3.9568   30.630   6.6436   42.502   4.2998 -11.87176 7.913613 
1 1 1    8   22   26 o   30.320   4.1219   29.371   6.5338   31.268   5.0269 -1.896761 8.243825 
1 1 1    8   22   27 o   18.855   4.7316   17.341   6.7976   20.368   6.5838 -3.027357 9.463253 
1 1 1    8   22   28 o   14.384   4.3713   15.065   6.4705   13.702   5.8792 1.362821 8.742567 
1 1 1    8   22   29 o   14.214   4.3667   15.888   6.6411   12.540   5.6717 3.348374 8.733358 
1 1 1    8   22   30 o   14.925   4.5429   16.260   6.9042   13.591   5.9062 2.669247 9.085748 
1 1 1    8   22   31 o   12.649   4.1070   12.461   5.8406   12.837   5.7756 -0.3760424 8.214005 
1 1 1    8   23    0 o   86.049   2.3148   88.700   2.8578   83.398   3.6423 5.301361 4.629637 
1 1 1    8   23    1 o   53.612   1.9187   53.133   2.2976   54.090   3.0736 -0.9576645 3.837405 
1 1 1    8   23    2 o   88.471   2.3936   86.868   2.7345   90.074   3.9293 -3.206573 4.787140 
1 1 1    8   23    3 o   59.505   1.8923   58.045   2.2507   60.964   3.0427 -2.918457 3.784682 
1 1 1    8   23    4 o   9.2444   4.1453   9.2444   4.1453  ?   ?       ?      ? 
1 1 1    8   23    5 o  102.332   3.2097  102.332   3.2097  ?   ?       ?      ? 
1 1 1    8   23    6 o  121.708   3.7922  121.708   3.7922  ?   ?       ?      ? 
1 1 1    8   23    7 o   58.394   2.3007   58.394   2.3007  ?   ?       ?      ? 
1 1 1    8   23    8 o   26.660   3.1597   26.660   3.1597  ?   ?       ?      ? 
1 1 1    8   23    9 o   14.377   3.4714   16.702   4.7678   12.052   5.0470 4.649648 6.942895 
1 1 1    8   23   10 o   94.665   2.6422   95.328   2.9575   94.003   4.3794 1.325089 5.284471 
1 1 1    8   23   11 o  157.285   4.7877  160.502   4.7738  154.067   8.3006 6.435074 9.575434 
1 1 1    8   23   12 o   39.500   2.3973   33.606   3.2534   45.394   3.5220 -11.78830 4.794649 
1 1 1    8   23   13 o   22.778   3.3770   27.807   3.3027   17.748   5.8914 10.05916 6.754016 
1 1 1    8   23   14 o  102.143   2.4987   99.753   3.2595  104.533   3.7882 -4.779762 4.997459 
1 1 1    8   23   15 o   53.794   2.3998   52.802   2.7490   54.786   3.9343 -1.984089 4.799555 
1 1 1    8   23   16 o   84.316   2.9333   94.222   2.7917   74.410   5.1598 19.81192 5.866589 
1 1 1    8   23   17 o   27.023   3.1708   21.327   4.3896   32.720   4.5769 -11.39248 6.341689 
1 1 1    8   23   18 o   63.096   2.4712   61.761   3.2874   64.431   3.6906 -2.670383 4.942358 
1 1 1    8   23   19 o   33.724   3.0166   36.714   3.5927   30.734   4.8469 5.980610 6.033199 
1 1 1    8   23   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   23   21 o   22.868   4.2193   18.301   5.9691   27.435   5.9648 -9.133492 8.438533 
1 1 1    8   23   22 o   23.983   4.4594   20.594   6.7967   27.373   5.7750 -6.778555 8.918847 
1 1 1    8   23   23 o   24.673   4.0293   15.893   6.4828   33.452   4.7869 -17.55978 8.058550 
1 1 1    8   23   24 o   18.188   4.7888   18.915   6.9609   17.460   6.5784 1.455238 9.577532 
1 1 1    8   23   25 o   46.136   3.1187   46.559   4.5554   45.714   4.2607 0.8443336 6.237437 
1 1 1    8   23   26 o   39.163   4.1354   26.665   7.2997   51.661   3.8883 -24.99591 8.270700 
1 1 1    8   23   27 o   15.835   4.5684   16.149   6.6923   15.522   6.2204 0.6276674 9.136803 
1 1 1    8   23   28 o   16.717   4.6336   17.685   6.7787   15.748   6.3190 1.936781 9.267146 
1 1 1    8   23   29 f   15.961   4.6068   15.250   6.4806   16.673   6.5493 -1.422386 9.213634 
1 1 1    8   23   30 o   17.404   5.2541   15.701   6.7879   19.107   8.0217 -3.406004 10.50820 
1 1 1    8   23   31 o   14.868   4.6212   14.202   6.5773   15.533   6.4931 -1.330935 9.242321 
1 1 1    8   24    0 o   30.017   2.3458   28.819   3.3713   31.215   3.2626 -2.396362 4.691501 
1 1 1    8   24    1 f   26.597   3.2203   25.944   3.5925   27.251   5.3457 -1.306414 6.440694 
1 1 1    8   24    2 o   47.758   1.8391   46.044   2.2576   49.472   2.9038 -3.428440 3.678138 
1 1 1    8   24    3 o   11.526   3.3736   11.140   4.4534   11.912   5.0687 -0.7725954 6.747169 
1 1 1    8   24    4 o   54.771   1.8575   54.786   2.2434   54.757   2.9611 0.2867508E-01 3.714973 
1 1 1    8   24    5 o   41.957   2.7381   41.957   2.7381  ?   ?       ?      ? 
1 1 1    8   24    6 o   49.071   2.3456   49.071   2.3456  ?   ?       ?      ? 
1 1 1    8   24    7 o   85.351   3.0774   85.351   3.0774  ?   ?       ?      ? 
1 1 1    8   24    8 o   83.373   2.7230   83.373   2.7230  ?   ?       ?      ? 
1 1 1    8   24    9 o  115.095   3.4695  115.095   3.4695  ?   ?       ?      ? 
1 1 1    8   24   10 o   43.540   2.1927   42.369   2.4880   44.711   3.6112 -2.342056 4.385312 
1 1 1    8   24   11 o   22.429   3.0981   21.116   4.1331   23.743   4.6163 -2.627333 6.196187 
1 1 1    8   24   12 o   75.400   2.5885   73.403   3.7651   77.397   3.5532 -3.994286 5.176990 
1 1 1    8   24   13 o   32.055   2.7574   34.535   2.8067   29.576   4.7470 4.959118 5.514727 
1 1 1    8   24   14 o   39.651   2.3007   39.449   2.5987   39.853   3.7974 -0.4038925 4.601411 
1 1 1    8   24   15 o   73.286   2.7900   74.227   2.7884   72.344   4.8333 1.883064 5.579945 
1 1 1    8   24   16 o   66.046   3.3420   66.674   5.6454   65.419   3.5787 1.254074 6.684093 
1 1 1    8   24   17 f   15.812   4.1021   16.439   5.5484   15.185   6.0435 1.254812 8.204204 
1 1 1    8   24   18 o   56.257   2.3096   52.868   2.6831   59.645   3.7602 -6.777107 4.619297 
1 1 1    8   24   19 o   84.470   2.9177   81.399   4.3793   87.542   3.8566 -6.143463 5.835434 
1 1 1    8   24   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   24   21 o   45.373   3.0177   50.427   4.3159   40.320   4.2188 10.10657 6.035351 
1 1 1    8   24   22 o   20.963   5.1906   16.712   6.1119   25.213   8.3914 -8.501245 10.38129 
1 1 1    8   24   23 o   14.277   4.1099   15.109   5.8610   13.444   5.7631 1.665352 8.219789 
1 1 1    8   24   24 o   15.090   4.4198   16.489   6.6189   13.691   5.8590 2.798250 8.839544 
1 1 1    8   24   25 f   17.255   4.6982   16.736   6.7874   17.775   6.4980 -1.039064 9.396455 
1 1 1    8   24   26 o   36.594   4.0108   41.041   5.0218   32.147   6.2551 8.894806 8.021547 
1 1 1    8   24   27 f   26.979   4.1270   14.657   6.4677   39.302   5.1280 -24.64527 8.253959 
1 1 1    8   24   28 o   19.129   4.9513   22.447   7.6253   15.811   6.3179 6.636317 9.902557 
1 1 1    8   24   29 o   13.479   4.3057   13.132   6.0811   13.826   6.0972 -0.6945295 8.611355 
1 1 1    8   24   30 o   14.715   4.4692   14.913   6.4336   14.518   6.2051 0.3949919 8.938350 
1 1 1    8   25    0 o   18.455   3.9252   18.579   4.8190   18.331   6.1974 0.2478771 7.850487 
1 1 1    8   25    1 o   42.810   2.5055   44.664   2.6336   40.955   4.2630 3.709000 5.010899 
1 1 1    8   25    2 o   55.542   1.9573   51.869   2.6470   59.216   2.8841 -7.346703 3.914607 
1 1 1    8   25    3 o   39.739   2.1257   38.508   2.6828   40.971   3.2980 -2.463303 4.251373 
1 1 1    8   25    4 o   26.906   2.7971   27.972   2.8660   25.841   4.8043 2.130739 5.594252 
1 1 1    8   25    5 o   54.811   2.3308   54.811   2.3308  ?   ?       ?      ? 
1 1 1    8   25    6 o   77.641   2.5254   77.641   2.5254  ?   ?       ?      ? 
1 1 1    8   25    7 o   51.403   2.2436   51.403   2.2436  ?   ?       ?      ? 
1 1 1    8   25    8 o   80.151   2.6552   80.151   2.6552  ?   ?       ?      ? 
1 1 1    8   25    9 o   76.059   2.6932   76.059   2.6932  ?   ?       ?      ? 
1 1 1    8   25   10 o   24.493   3.4950   24.493   3.4950  ?   ?       ?      ? 
1 1 1    8   25   11 o   31.332   2.7623   32.325   3.1103   30.339   4.5659 1.986292 5.524655 
1 1 1    8   25   12 o   78.039   2.4643   75.139   3.0662   80.939   3.8588 -5.800415 4.928632 
1 1 1    8   25   13 o   45.520   2.4247   44.888   3.1112   46.152   3.7199 -1.264126 4.849462 
1 1 1    8   25   14 o   44.459   2.4276   45.256   2.9946   43.662   3.8217 1.593906 4.855203 
1 1 1    8   25   15 o   41.525   2.5638   43.558   3.2727   39.492   3.9473 4.065964 5.127557 
1 1 1    8   25   16 o   20.617   3.8617   20.222   4.6245   21.013   6.1858 -0.7907410 7.723372 
1 1 1    8   25   17 o   14.669   4.2835   15.216   5.6804   14.122   6.4130 1.093564 8.566964 
1 1 1    8   25   18 o   57.097   2.4040   56.913   3.0755   57.282   3.6957 -0.3696404 4.807977 
1 1 1    8   25   19 o   42.646   2.4797   33.876   3.3180   51.416   3.6859 -17.53972 4.959350 
1 1 1    8   25   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   25   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   25   22 o   18.976   4.1894   16.756   6.0061   21.196   5.8421 -4.440113 8.378728 
1 1 1    8   25   23 o   44.021   2.8008   41.451   3.8156   46.591   4.1011 -5.140072 5.601584 
1 1 1    8   25   24 f   37.610   3.4462   29.828   5.4057   45.392   4.2758 -15.56385 6.892325 
1 1 1    8   25   25 o   51.416   2.6947   51.398   3.0212   51.435   4.4630 -0.3702927E-01 5.389430 
1 1 1    8   25   26 o   15.863   4.2043   15.427   5.4278   16.300   6.4223 -0.8722582 8.408689 
1 1 1    8   25   27 o   14.683   4.4951   14.071   6.3579   15.294   6.3563 -1.222511 8.990241 
1 1 1    8   25   28 o   12.274   3.9568   11.227   5.3768   13.321   5.8064 -2.093910 7.913529 
1 1 1    8   25   29 o   14.481   4.4647   14.787   6.5116   14.175   6.1101 0.6115513 8.929420 
1 1 1    8   26    0 o   62.495   2.5693   64.080   3.2663   60.911   3.9669 3.168579 5.138593 
1 1 1    8   26    1 o   50.826   1.9853   49.812   2.5330   51.840   3.0579 -2.028290 3.970690 
1 1 1    8   26    2 o   14.111   3.8619   12.224   4.7081   15.999   6.1229 -3.774444 7.723734 
1 1 1    8   26    3 o   37.742   2.0170   36.433   2.5477   39.050   3.1278 -2.616890 4.034081 
1 1 1    8   26    4 o   10.850   3.2408   11.872   4.5739   9.8274   4.5925 2.044828 6.481646 
1 1 1    8   26    5 o   61.147   2.4824   61.147   2.4824  ?   ?       ?      ? 
1 1 1    8   26    6 o   26.734   3.4838   26.734   3.4838  ?   ?       ?      ? 
1 1 1    8   26    7 o   17.532   4.5120   17.532   4.5120  ?   ?       ?      ? 
1 1 1    8   26    8 o   42.302   2.4436   42.302   2.4436  ?   ?       ?      ? 
1 1 1    8   26    9 o   38.850   3.1219   38.850   3.1219  ?   ?       ?      ? 
1 1 1    8   26   10 o   36.770   3.1569   36.770   3.1569  ?   ?       ?      ? 
1 1 1    8   26   11 o   40.603   3.2790   40.603   3.2790  ?   ?       ?      ? 
1 1 1    8   26   12 o   28.157   2.9849   31.806   2.9540   24.509   5.1876 7.296650 5.969746 
1 1 1    8   26   13 o   17.057   3.9147   20.376   5.5432   13.738   5.5292 6.637649 7.829399 
1 1 1    8   26   14 o   20.309   3.5822   14.407   5.0504   26.212   5.0815 -11.80463 7.164366 
1 1 1    8   26   15 o   13.242   3.8842   12.756   5.3918   13.728   5.5924 -0.9717884 7.768352 
1 1 1    8   26   16 o   28.845   3.0922   23.879   4.4097   33.811   4.3359 -9.931995 6.184322 
1 1 1    8   26   17 o   33.646   2.9903   36.027   3.6915   31.265   4.7053 4.761648 5.980518 
1 1 1    8   26   18 o   40.265   2.9958   42.471   3.6447   38.060   4.7556 4.410488 5.991618 
1 1 1    8   26   19 o   35.026   3.0079   23.783   4.7817   46.269   3.6503 -22.48584 6.015767 
1 1 1    8   26   20 o   42.519   2.7745   38.015   3.3267   47.023   4.4413 -9.008232 5.549062 
1 1 1    8   26   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   26   22 o   12.390   3.9003   12.213   5.4214   12.567   5.6086 -0.3531752 7.800560 
1 1 1    8   26   23 o   14.055   5.7193   14.055   5.7193  ?   ?       ?      ? 
1 1 1    8   26   24 o   11.741   3.6833   10.079   4.5137   13.403   5.8218 -3.324188 7.366600 
1 1 1    8   26   25 o   15.939   4.0622   13.950   5.2831   17.927   6.1720 -3.977641 8.124316 
1 1 1    8   26   26 o   24.789   4.2996   18.823   6.4359   30.755   5.7031 -11.93159 8.599155 
1 1 1    8   26   27 o   14.299   4.2777   12.735   5.5047   15.862   6.5493 -3.126649 8.555397 
1 1 1    8   26   28 o   16.006   4.4939   15.268   6.2295   16.744   6.4788 -1.476534 8.987813 
1 1 1    8   27    0 o   55.003   2.9779   59.515   3.1263   50.492   5.0694 9.022995 5.955885 
1 1 1    8   27    1 o   17.652   4.2531   18.205   5.3213   17.099   6.6361 1.105858 8.506168 
1 1 1    8   27    2 o   28.774   3.7128   30.804   3.5235   26.744   6.5365 4.059690 7.425667 
1 1 1    8   27    3 o   37.823   2.5536   40.585   3.3199   35.061   3.8809 5.523769 5.107193 
1 1 1    8   27    4 o   20.891   4.5042   21.171   5.2751   20.611   7.3024 0.5608749 9.008423 
1 1 1    8   27    5 o   37.023   3.5013   37.023   3.5013  ?   ?       ?      ? 
1 1 1    8   27    6 o   46.696   3.2272   46.696   3.2272  ?   ?       ?      ? 
1 1 1    8   27    7 f   26.630   4.1385   26.630   4.1385  ?   ?       ?      ? 
1 1 1    8   27    8 o   45.894   2.5982   45.894   2.5982  ?   ?       ?      ? 
1 1 1    8   27    9 o   36.939   2.7646   36.939   2.7646  ?   ?       ?      ? 
1 1 1    8   27   10 o   30.939   3.8143   30.939   3.8143  ?   ?       ?      ? 
1 1 1    8   27   11 o   61.435   3.0642   61.435   3.0642  ?   ?       ?      ? 
1 1 1    8   27   12 o   12.934   5.0193   12.934   5.0193  ?   ?       ?      ? 
1 1 1    8   27   13 o   53.086   2.4919   54.278   3.1537   51.894   3.8591 2.384045 4.983775 
1 1 1    8   27   14 o   34.952   3.0282   26.794   4.9594   43.110   3.4761 -16.31632 6.056315 
1 1 1    8   27   15 o   14.297   4.0142   14.638   5.6522   13.957   5.7016 0.6804390 8.028405 
1 1 1    8   27   16 o   14.837   3.8957   15.827   5.3884   13.847   5.6276 1.980109 7.791351 
1 1 1    8   27   17 o   14.276   4.1998   14.987   5.6813   13.565   6.1868 1.421031 8.399602 
1 1 1    8   27   18 o   17.082   4.2600   18.453   6.0017   15.711   6.0473 2.742033 8.520012 
1 1 1    8   27   19 o   44.985   2.4903   35.945   3.4910   54.025   3.5523 -18.07936 4.980594 
1 1 1    8   27   20 o   46.660   2.4074   43.977   3.0022   49.343   3.7642 -5.365284 4.814763 
1 1 1    8   27   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   27   22 o   19.750   4.3383   20.454   5.8649   19.046   6.3943 1.408165 8.676593 
1 1 1    8   27   23 o   17.741   4.3070   18.607   6.0896   16.875   6.0924 1.731735 8.614004 
1 1 1    8   27   24 o   12.291   3.7714   11.376   4.8303   13.206   5.7934 -1.829145 7.542893 
1 1 1    8   27   25 o   14.396   4.1146   13.097   5.2284   15.695   6.3548 -2.597838 8.229194 
1 1 1    8   27   26 o   14.747   4.1628   16.894   6.1448   12.600   5.6177 4.294173 8.325673 
1 1 1    8   27   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   28    0 o   43.836   2.1390   44.883   2.6793   42.789   3.3350 2.093964 4.277926 
1 1 1    8   28    1 o   33.717   3.3658   33.000   3.6730   34.435   5.6412 -1.434937 6.731560 
1 1 1    8   28    2 o   32.953   3.6292   32.509   3.7358   33.397   6.2231 -0.8883553 7.258307 
1 1 1    8   28    3 o   18.534   4.4942   16.065   5.5928   21.003   7.0364 -4.938120 8.988319 
1 1 1    8   28    4 o   15.186   4.2768   13.876   5.0613   16.495   6.8955 -2.619761 8.553660 
1 1 1    8   28    5 o   23.332   4.6350   23.332   4.6350  ?   ?       ?      ? 
1 1 1    8   28    6 o   20.955   4.5529   20.955   4.5529  ?   ?       ?      ? 
1 1 1    8   28    7 o   36.352   3.4998   36.352   3.4998  ?   ?       ?      ? 
1 1 1    8   28    8 f   21.553   5.0226   21.553   5.0226  ?   ?       ?      ? 
1 1 1    8   28    9 o   16.359   5.7037   16.359   5.7037  ?   ?       ?      ? 
1 1 1    8   28   10 o   34.150   3.0552   34.150   3.0552  ?   ?       ?      ? 
1 1 1    8   28   11 o   50.031   3.0697   50.031   3.0697  ?   ?       ?      ? 
1 1 1    8   28   12 o   12.038   5.2283   12.038   5.2283  ?   ?       ?      ? 
1 1 1    8   28   13 o   38.196   3.7550   38.196   3.7550  ?   ?       ?      ? 
1 1 1    8   28   14 o   34.280   3.7364   34.280   3.7364  ?   ?       ?      ? 
1 1 1    8   28   15 o   36.169   2.8516   32.573   4.1448   39.765   3.9176 -7.192715 5.703236 
1 1 1    8   28   16 o   17.609   3.6334   21.842   4.6681   13.376   5.5691 8.465233 7.266791 
1 1 1    8   28   17 o   28.523   4.0224   34.761   4.7048   22.284   6.5255 12.47667 8.044705 
1 1 1    8   28   18 o   22.165   4.3896   22.736   5.9317   21.594   6.4722 1.142050 8.779194 
1 1 1    8   28   19 o   33.608   2.8187   33.791   3.5157   33.425   4.4068 0.3663254 5.637425 
1 1 1    8   28   20 o   39.927   2.4534   39.665   2.9843   40.189   3.8949 -0.5240784 4.906771 
1 1 1    8   28   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   28   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   28   23 o   14.888   4.1892   12.580   5.5419   17.195   6.2837 -4.614131 8.378371 
1 1 1    8   28   24 o   11.516   3.7102   12.550   5.5355   10.483   4.9417 2.066540 7.420356 
1 1 1    8   28   25 o   13.141   3.9328   11.796   5.0627   14.486   6.0196 -2.689266 7.865516 
1 1 1    8   29    0 o   12.719   3.9240   11.205   4.7617   14.234   6.2383 -3.029113 7.847906 
1 1 1    8   29    1 o   29.095   3.6857   28.517   3.7126   29.672   6.3683 -1.154461 7.371458 
1 1 1    8   29    2 o   15.288   3.6164   18.141   5.0762   12.435   5.1524 5.706314 7.232882 
1 1 1    8   29    3 o   12.144   3.8369   10.938   4.7001   13.351   6.0661 -2.412484 7.673876 
1 1 1    8   29    4 o   15.841   4.4254   13.341   5.1492   18.341   7.1988 -4.999588 8.850832 
1 1 1    8   29    5 o   26.164   5.1244   26.164   5.1244  ?   ?       ?      ? 
1 1 1    8   29    6 o   35.675   3.9903   35.675   3.9903  ?   ?       ?      ? 
1 1 1    8   29    7 o   48.027   3.4137   48.027   3.4137  ?   ?       ?      ? 
1 1 1    8   29    8 o   11.317   4.7465   11.317   4.7465  ?   ?       ?      ? 
1 1 1    8   29    9 o   15.959   5.6707   15.959   5.6707  ?   ?       ?      ? 
1 1 1    8   29   10 o   20.669   5.5828   20.669   5.5828  ?   ?       ?      ? 
1 1 1    8   29   11 o   23.474   4.3566   23.474   4.3566  ?   ?       ?      ? 
1 1 1    8   29   12 o   19.022   5.8163   19.022   5.8163  ?   ?       ?      ? 
1 1 1    8   29   13 o   17.748   5.2341   17.748   5.2341  ?   ?       ?      ? 
1 1 1    8   29   14 o   34.338   4.0437   34.338   4.0437  ?   ?       ?      ? 
1 1 1    8   29   15 o   10.425   4.6078   10.425   4.6078  ?   ?       ?      ? 
1 1 1    8   29   16 o   14.259   3.9692   12.091   5.2681   16.428   5.9384 -4.337364 7.938335 
1 1 1    8   29   17 o   14.959   4.0197   16.283   5.7912   13.635   5.5761 2.648336 8.039328 
1 1 1    8   29   18 o   13.685   3.8498   12.197   4.9606   15.173   5.8888 -2.975828 7.699690 
1 1 1    8   29   19 o   13.135   3.8249   10.933   4.7556   15.336   5.9919 -4.402464 7.649764 
1 1 1    8   29   20 o   20.315   4.3968   16.391   6.0289   24.240   6.4016 -7.849064 8.793632 
1 1 1    8   29   21 o   22.606   4.3538   23.113   6.0013   22.100   6.3091 1.012526 8.707530 
1 1 1    8   29   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   29   23 o   19.447   4.4810   19.049   5.9831   19.844   6.6723 -0.7956123 8.961946 
1 1 1    8   30    0 o   37.565   3.3085   39.543   3.1354   35.588   5.8271 3.954582 6.617084 
1 1 1    8   30    1 o   34.656   2.5526   35.574   3.2202   33.738   3.9615 1.836124 5.105167 
1 1 1    8   30    2 o   31.145   3.5776   31.482   3.3815   30.809   6.3056 0.6731949 7.155131 
1 1 1    8   30    3 o   17.634   4.7506   19.565   6.7958   15.704   6.6401 3.861495 9.501256 
1 1 1    8   30    4 o   16.786   4.5244   12.926   5.4631   20.646   7.2135 -7.719532 9.048788 
1 1 1    8   30    5 o   12.101   5.3337   12.101   5.3337  ?   ?       ?      ? 
1 1 1    8   30    6 o   34.363   4.9503   34.363   4.9503  ?   ?       ?      ? 
1 1 1    8   30    7 o   39.163   3.1891   39.163   3.1891  ?   ?       ?      ? 
1 1 1    8   30    8 o   13.773   5.6646   13.773   5.6646  ?   ?       ?      ? 
1 1 1    8   30    9 o   16.614   5.4916   16.614   5.4916  ?   ?       ?      ? 
1 1 1    8   30   10 o   13.674   5.1657   13.674   5.1657  ?   ?       ?      ? 
1 1 1    8   30   11 o   20.400   5.6998   20.400   5.6998  ?   ?       ?      ? 
1 1 1    8   30   12 o   11.657   4.9422   11.657   4.9422  ?   ?       ?      ? 
1 1 1    8   30   13 o   16.200   5.8200   16.200   5.8200  ?   ?       ?      ? 
1 1 1    8   30   14 o   21.482   4.9400   21.482   4.9400  ?   ?       ?      ? 
1 1 1    8   30   15 o   29.818   4.6471   29.818   4.6471  ?   ?       ?      ? 
1 1 1    8   30   16 o   29.013   4.5927   29.013   4.5927  ?   ?       ?      ? 
1 1 1    8   30   17 o   30.574   3.0837   31.091   3.7838   30.056   4.8702 1.035774 6.167322 
1 1 1    8   30   18 o   16.360   4.0699   18.587   5.4718   14.134   6.0263 4.452288 8.139805 
1 1 1    8   30   19 o   16.446   4.0667   19.425   5.8802   13.467   5.6193 5.957764 8.133464 
1 1 1    8   30   20 o   18.190   4.8093   16.041   6.0180   20.339   7.5034 -4.297691 9.618629 
1 1 1    8   30   21 o   19.477   4.8956   15.352   5.9342   23.602   7.7879 -8.250399 9.791123 
1 1 1    8   31    1 o   16.776   4.1081   18.953   5.1282   14.599   6.4192 4.354422 8.216141 
1 1 1    8   31    2 o   14.453   4.3199   13.687   5.6480   15.218   6.5381 -1.530238 8.639799 
1 1 1    8   31    3 o   17.527   4.3735   19.988   5.7715   15.066   6.5728 4.922391 8.747096 
1 1 1    8   31    4 o   17.368   4.0052   21.475   5.9173   13.261   5.3991 8.213198 8.010334 
1 1 1    8   31    5 o   13.928   5.3301   13.928   5.3301  ?   ?       ?      ? 
1 1 1    8   31    6 o   21.259   5.2302   21.259   5.2302  ?   ?       ?      ? 
1 1 1    8   31    7 o   46.133   3.5029   46.133   3.5029  ?   ?       ?      ? 
1 1 1    8   31    8 o   18.887   5.4922   18.887   5.4922  ?   ?       ?      ? 
1 1 1    8   31    9 o   16.680   5.9258   16.680   5.9258  ?   ?       ?      ? 
1 1 1    8   31   10 f   14.286   5.6961   14.286   5.6961  ?   ?       ?      ? 
1 1 1    8   31   11 f   16.599   5.3184   16.599   5.3184  ?   ?       ?      ? 
1 1 1    8   31   12 o   39.681   3.7807   39.681   3.7807  ?   ?       ?      ? 
1 1 1    8   31   13 o   25.209   5.3735   25.209   5.3735  ?   ?       ?      ? 
1 1 1    8   31   14 o   18.458   6.5312   18.458   6.5312  ?   ?       ?      ? 
1 1 1    8   31   15 o   41.412   3.5691   41.412   3.5691  ?   ?       ?      ? 
1 1 1    8   31   16 o   10.746   4.7520   10.746   4.7520  ?   ?       ?      ? 
1 1 1    8   31   17 o   11.628   5.4295   11.628   5.4295  ?   ?       ?      ? 
1 1 1    8   31   18 o   16.510   6.0876   16.510   6.0876  ?   ?       ?      ? 
1 1 1    8   31   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   32    6 o   12.303   5.4081   12.303   5.4081  ?   ?       ?      ? 
1 1 1    8   32    7 o   12.027   5.3408   12.027   5.3408  ?   ?       ?      ? 
1 1 1    8   32    8 o   13.742   5.6517   13.742   5.6517  ?   ?       ?      ? 
1 1 1    8   32    9 o   26.874   6.6736   26.874   6.6736  ?   ?       ?      ? 
1 1 1    8   32   10 o   11.758   4.9619   11.758   4.9619  ?   ?       ?      ? 
1 1 1    8   32   11 o   13.211   5.4548   13.211   5.4548  ?   ?       ?      ? 
1 1 1    8   32   12 o   16.603   6.5514   16.603   6.5514  ?   ?       ?      ? 
1 1 1    8   32   13 o   27.435   5.1776   27.435   5.1776  ?   ?       ?      ? 
1 1 1    8   32   14 o   14.445   5.7322   14.445   5.7322  ?   ?       ?      ? 
1 1 1    9  -23    0 o   18.664   5.0768   17.253   7.1060   20.075   7.2527 -2.821970 10.15361 
1 1 1    9  -23    1 o   15.628   4.9582   16.118   6.8882   15.139   7.1337 0.9787006 9.916495 
1 1 1    9  -23    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -22    0 o   17.494   4.9085   18.922   7.2509   16.065   6.6180 2.856283 9.816947 
1 1 1    9  -22    1 o   18.410   5.4616   16.593   6.9586   20.226   8.4198 -3.632305 10.92315 
1 1 1    9  -22    2 o   15.745   4.8554   10.143   4.6251   21.347   8.5385 -11.20432 9.710721 
1 1 1    9  -22    3 o   29.570   4.9121   30.485   7.2940   28.654   6.5814 1.830744 9.824290 
1 1 1    9  -22    4 o   30.422   5.7739   32.297   7.2268   28.547   9.0071 3.749962 11.54790 
1 1 1    9  -22    5 o   19.396   4.8922   13.191   6.1771   25.601   7.5880 -12.41041 9.784380 
1 1 1    9  -21    0 o   37.660   5.0125   38.407   5.8521   36.913   8.1396 1.494083 10.02499 
1 1 1    9  -21    1 o   23.355   5.0814   24.947   7.4429   21.763   6.9200 3.183636 10.16286 
1 1 1    9  -21    2 o   14.768   4.4510   13.882   5.2352   15.654   7.1999 -1.771433 8.901978 
1 1 1    9  -21    3 o   18.423   4.9791   17.876   7.1797   18.971   6.9005 -1.095173 9.958181 
1 1 1    9  -21    4 o   16.130   5.0559   15.583   6.7988   16.678   7.4849 -1.095722 10.11175 
1 1 1    9  -21    5 o   21.267   5.2546   20.882   7.6197   21.651   7.2376 -0.7684822 10.50915 
1 1 1    9  -21    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -21    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -21    8 o   13.041   6.1196   13.041   6.1196  ?   ?       ?      ? 
1 1 1    9  -20    0 o   27.315   4.6368   28.688   6.9440   25.943   6.1465 2.744595 9.273531 
1 1 1    9  -20    1 o   22.219   5.1998   19.437   5.6160   25.002   8.7528 -5.564619 10.39962 
1 1 1    9  -20    2 o   16.145   4.7235   14.251   5.2918   18.040   7.8257 -3.788902 9.446985 
1 1 1    9  -20    3 o   22.579   5.0774   19.888   7.3560   25.271   7.0006 -5.383406 10.15472 
1 1 1    9  -20    4 o   20.067   5.3561   22.901   7.5357   17.232   7.6134 5.668919 10.71217 
1 1 1    9  -20    5 o   39.552   3.9755   40.926   5.9700   38.178   5.2516 2.747570 7.951090 
1 1 1    9  -20    6 o   13.716   4.4015   12.329   5.2522   15.104   7.0645 -2.775793 8.803013 
1 1 1    9  -20    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -20    8 o   14.571   4.6902   11.196   4.9578   17.946   7.9633 -6.749222 9.380472 
1 1 1    9  -20    9 o   18.684   4.7943   15.438   5.7375   21.929   7.6826 -6.491197 9.588614 
1 1 1    9  -20   10 o   15.022   4.9212   14.890   6.6832   15.154   7.2254 -0.2642431 9.842327 
1 1 1    9  -19    0 o   52.940   3.2298   55.357   4.6182   50.524   4.5165 4.832878 6.459584 
1 1 1    9  -19    1 o   29.009   4.7030   24.824   4.6628   33.195   8.1690 -8.370516 9.406039 
1 1 1    9  -19    2 o   27.770   4.8582   26.281   7.2211   29.258   6.5010 -2.977034 9.716338 
1 1 1    9  -19    3 o   35.321   4.8604   38.374   5.4728   32.269   8.0338 6.104267 9.720801 
1 1 1    9  -19    4 o   37.731   3.4013   42.313   3.2295   33.149   5.9871 9.163448 6.802568 
1 1 1    9  -19    5 o   15.216   4.2471   14.969   5.5971   15.464   6.3893 -0.4955530 8.494167 
1 1 1    9  -19    6 o   28.981   5.5582   26.449   7.5189   31.514   8.1878 -5.064737 11.11641 
1 1 1    9  -19    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -19    8 o   17.203   5.2888   15.748   6.8471   18.657   8.0624 -2.908840 10.57752 
1 1 1    9  -19    9 o   31.382   4.9244   30.385   7.5421   32.379   6.3335 -1.993578 9.848707 
1 1 1    9  -19   10 o   19.153   5.5999   19.518   7.5595   18.788   8.2637 0.7297821 11.19975 
1 1 1    9  -19   11 o   15.564   4.2584   17.932   5.9021   13.196   6.1401 4.735569 8.516759 
1 1 1    9  -19   12 f   18.843   5.3160   16.118   5.7247   21.568   8.9593 -5.450600 10.63209 
1 1 1    9  -18    0 o   30.166   5.2213   27.125   6.8941   33.207   7.8434 -6.081665 10.44261 
1 1 1    9  -18    1 o   39.590   3.6855   39.372   3.4437   39.809   6.5170 -0.4368286 7.370926 
1 1 1    9  -18    2 o   26.824   4.7704   24.472   7.2351   29.175   6.2194 -4.702778 9.540855 
1 1 1    9  -18    3 o   20.550   4.6869   20.905   4.9075   20.196   7.9865 0.7088280 9.373762 
1 1 1    9  -18    4 o   21.214   3.7975   26.560   4.4186   15.868   6.1773 10.69233 7.594939 
1 1 1    9  -18    5 o   32.988   4.3453   28.588   6.9415   37.388   5.2290 -8.799828 8.690610 
1 1 1    9  -18    6 o   17.576   5.2462   16.064   6.8235   19.089   7.9706 -3.025095 10.49243 
1 1 1    9  -18    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -18    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -18    9 o   14.815   4.5732   13.826   6.3662   15.803   6.5672 -1.977115 9.146453 
1 1 1    9  -18   10 o   18.095   5.3987   18.233   7.2950   17.956   7.9604 0.2772274 10.79746 
1 1 1    9  -18   11 o   21.085   5.1195   25.320   7.5360   16.850   6.9316 8.470116 10.23906 
1 1 1    9  -18   12 o   16.001   4.8490   16.342   6.9495   15.660   6.7643 0.6820269 9.697992 
1 1 1    9  -18   13 o   12.498   4.0046   11.312   4.9626   13.683   6.2866 -2.371473 8.009258 
1 1 1    9  -18   14 o   29.030   4.8543   34.498   5.1315   23.562   8.2416 10.93602 9.708560 
1 1 1    9  -17    0 o   43.319   4.0509   42.292   4.9709   44.346   6.3976 -2.053600 8.101775 
1 1 1    9  -17    1 o   19.398   4.1550   17.235   5.1631   21.561   6.5113 -4.326496 8.309936 
1 1 1    9  -17    2 o   51.357   3.2495   49.485   5.0529   53.229   4.0873 -3.744003 6.499022 
1 1 1    9  -17    3 f   19.857   4.8934   15.360   5.4772   24.354   8.1106 -8.993783 9.786799 
1 1 1    9  -17    4 o   43.015   3.3726   43.891   4.9545   42.139   4.5773 1.751926 6.745250 
1 1 1    9  -17    5 o   41.256   3.7431   39.886   5.9036   42.626   4.6034 -2.740532 7.486181 
1 1 1    9  -17    6 o   61.306   3.3623   59.641   3.3358   62.970   5.8389 -3.329735 6.724578 
1 1 1    9  -17    7 o   46.887   2.8355   47.455   3.3862   46.319   4.5491 1.135883 5.671064 
1 1 1    9  -17    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -17    9 o   25.444   5.7543   26.613   7.3426   24.274   8.8620 2.338865 11.50865 
1 1 1    9  -17   10 o   21.097   5.1796   19.730   7.3446   22.465   7.3055 -2.735413 10.35928 
1 1 1    9  -17   11 f   19.425   5.0423   19.166   5.7089   19.684   8.3132 -0.5181065 10.08470 
1 1 1    9  -17   12 f   27.300   4.5662   29.808   4.4560   24.793   7.9714 5.014313 9.132346 
1 1 1    9  -17   13 o   24.587   6.0208   21.640   7.6325   27.533   9.3137 -5.893440 12.04160 
1 1 1    9  -17   14 o   14.786   4.6296   14.813   6.6307   14.758   6.4628 0.5473614E-01 9.259232 
1 1 1    9  -17   15 o   14.963   4.8248   11.615   5.0494   18.311   8.2230 -6.695965 9.649575 
1 1 1    9  -17   16 o   15.897   4.8382   13.607   6.3475   18.188   7.3036 -4.580851 9.676422 
1 1 1    9  -16    0 f   60.143   2.3765   61.220   3.3552   59.066   3.3666 2.153610 4.753035 
1 1 1    9  -16    1 o   52.204   2.6007   52.162   3.3031   52.246   4.0179 -0.8380508E-01 5.201375 
1 1 1    9  -16    2 o   52.099   2.5824   51.518   3.4566   52.681   3.8375 -1.162674 5.164699 
1 1 1    9  -16    3 o   13.619   3.8286   12.322   5.2488   14.917   5.5751 -2.595135 7.657138 
1 1 1    9  -16    4 o   67.628   3.7189   65.712   5.5076   69.544   4.9987 -3.831543 7.437799 
1 1 1    9  -16    5 o   68.592   2.5592   66.122   3.4666   71.061   3.7658 -4.939735 5.118446 
1 1 1    9  -16    6 o   23.152   5.4875   25.102   7.3212   21.201   8.1761 3.900850 10.97490 
1 1 1    9  -16    7 o   23.018   5.4123   25.896   7.2587   20.140   8.0302 5.755281 10.82464 
1 1 1    9  -16    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -16    9 o   29.426   9.1105  ?   ?    29.426   9.1105      ?      ? 
1 1 1    9  -16   10 o   34.669   4.0680   38.733   3.6207   30.605   7.2859 8.128042 8.136004 
1 1 1    9  -16   11 o   25.489   5.1902   24.979   7.4481   26.000   7.2304 -1.021191 10.38044 
1 1 1    9  -16   12 o   25.150   5.8674   25.446   7.5685   24.854   8.9678 0.5919819 11.73470 
1 1 1    9  -16   13 o   34.119   4.5798   31.423   7.0826   36.814   5.8081 -5.391037 9.159608 
1 1 1    9  -16   14 o   34.442   5.1572   36.519   4.2369   32.366   9.4040 4.153221 10.31436 
1 1 1    9  -16   15 o   21.803   4.8320   17.124   6.0256   26.483   7.5554 -9.358299 9.663933 
1 1 1    9  -16   16 o   22.041   6.0562   18.619   7.5596   25.463   9.4638 -6.843927 12.11246 
1 1 1    9  -16   17 o   12.983   4.1530   12.831   5.5777   13.135   6.1547 -0.3045111 8.306096 
1 1 1    9  -15    0 o   20.981   3.8724   14.973   5.6919   26.988   5.2522 -12.01524 7.744853 
1 1 1    9  -15    1 o  111.686   3.5678  113.591   4.6487  109.782   5.4134 3.809387 7.135519 
1 1 1    9  -15    2 o   32.643   2.8000   32.415   3.5604   32.871   4.3225 -0.4553185 5.600049 
1 1 1    9  -15    3 o   30.272   3.1987   21.879   5.5117   38.666   3.2477 -16.78709 6.397365 
1 1 1    9  -15    4 o   16.287   4.0019   14.769   5.6594   17.806   5.6595 -3.036624 8.003716 
1 1 1    9  -15    5 o   56.421   2.7182   58.210   3.2875   54.633   4.3299 3.576908 5.436471 
1 1 1    9  -15    6 o   44.210   2.4984   43.285   3.2050   45.136   3.8336 -1.850880 4.996813 
1 1 1    9  -15    7 o   57.682   3.9463   56.869   4.9932   58.495   6.1123 -1.625954 7.892573 
1 1 1    9  -15    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -15    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -15   10 o   37.134   4.8763   33.451   6.2886   40.817   7.4544 -7.366180 9.752678 
1 1 1    9  -15   11 f   14.063   4.4242   14.164   6.3803   13.961   6.1306 0.2031469 8.848342 
1 1 1    9  -15   12 o   34.652   4.2685   33.087   6.5153   36.216   5.5165 -3.128555 8.537015 
1 1 1    9  -15   13 o   19.750   5.2512   12.441   5.1791   27.060   9.1366 -14.61822 10.50237 
1 1 1    9  -15   14 o   16.524   4.4807   16.882   5.9708   16.167   6.6826 0.7151527 8.961491 
1 1 1    9  -15   15 o   17.214   5.4040   15.353   6.8952   19.074   8.3228 -3.720557 10.80794 
1 1 1    9  -15   16 o   52.673   4.2267   48.783   6.3585   56.562   5.5704 -7.778866 8.453383 
1 1 1    9  -15   17 o   20.170   5.4541   18.750   6.2647   21.590   8.9299 -2.839640 10.90829 
1 1 1    9  -15   18 o   15.589   4.9120   15.943   7.1391   15.235   6.7487 0.7074366 9.824032 
1 1 1    9  -15   19 o   14.147   4.3613   12.339   5.2929   15.955   6.9332 -3.616390 8.722634 
1 1 1    9  -14    0 o   43.737   2.4932   45.594   3.2977   41.880   3.7402 3.713905 4.986350 
1 1 1    9  -14    1 o   65.791   2.4978   63.410   3.5263   68.172   3.5386 -4.762367 4.995581 
1 1 1    9  -14    2 o   41.231   2.5524   41.916   3.3837   40.546   3.8223 1.370075 5.104867 
1 1 1    9  -14    3 o   58.642   2.5347   57.274   3.6189   60.009   3.5500 -2.735058 5.069413 
1 1 1    9  -14    4 o   41.684   2.4498   43.172   3.4258   40.196   3.5030 2.975464 4.899665 
1 1 1    9  -14    5 o   94.621   3.1187   93.567   4.6893   95.675   4.1129 -2.107925 6.237432 
1 1 1    9  -14    6 o   48.754   2.2842   46.149   3.3926   51.360   3.0596 -5.211037 4.568416 
1 1 1    9  -14    7 o   62.841   2.9358   63.043   3.8913   62.638   4.3971 0.4053535 5.871666 
1 1 1    9  -14    8 o   22.854   3.7729   26.408   4.1591   19.299   6.2962 7.109312 7.545832 
1 1 1    9  -14    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -14   10 o   53.637   3.2045   54.460   4.9427   52.814   4.0797 1.645981 6.408910 
1 1 1    9  -14   11 f   20.992   5.1493   22.161   7.4766   19.823   7.0825 2.337967 10.29858 
1 1 1    9  -14   12 o   17.774   5.0456   13.599   5.5096   21.949   8.4544 -8.350803 10.09123 
1 1 1    9  -14   13 o   72.938   2.7714   72.689   3.6552   73.187   4.1669 -0.4979019 5.542874 
1 1 1    9  -14   14 o   19.564   5.4610   22.197   7.7644   16.930   7.6814 5.267080 10.92198 
1 1 1    9  -14   15 o   27.302   5.3975   27.642   7.8809   26.963   7.3773 0.6798286 10.79504 
1 1 1    9  -14   16 o   15.421   4.5470   13.601   5.6104   17.241   7.1572 -3.640314 9.094031 
1 1 1    9  -14   17 o   28.276   5.5741   26.707   8.1003   29.846   7.6596 -3.139460 11.14825 
1 1 1    9  -14   18 o   47.828   3.4064   47.759   4.0213   47.897   5.4994 -0.1386185 6.812786 
1 1 1    9  -14   19 o   17.837   5.3248   20.029   7.9958   15.644   7.0342 4.385215 10.64956 
1 1 1    9  -14   20 o   12.110   3.9460   12.438   5.4669   11.782   5.6919 0.6561222 7.892051 
1 1 1    9  -13    0 o   44.640   2.3652   42.535   3.2885   46.744   3.4005 -4.209568 4.730489 
1 1 1    9  -13    1 o  143.285   4.6878  138.621   6.9560  147.950   6.2861 -9.329285 9.375511 
1 1 1    9  -13    2 o   74.769   2.7379   76.025   3.6796   73.512   4.0552 2.513489 5.475772 
1 1 1    9  -13    3 o   76.887   2.7670   78.832   3.6830   74.941   4.1305 3.890862 5.534034 
1 1 1    9  -13    4 o   47.557   2.6616   46.986   3.5011   48.129   4.0097 -1.142578 5.323107 
1 1 1    9  -13    5 o   30.747   3.3078   30.301   4.4268   31.193   4.9163 -0.8921852 6.615630 
1 1 1    9  -13    6 o  128.519   4.2623  126.139   6.1354  130.898   5.9182 -4.758545 8.524513 
1 1 1    9  -13    7 o  106.024   3.4658  106.906   4.4645  105.141   5.3024 1.764580 6.931640 
1 1 1    9  -13    8 o   76.340   2.7680   75.126   3.9809   77.553   3.8471 -2.427292 5.536000 
1 1 1    9  -13    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -13   10 o   41.885   4.2832  ?   ?    41.885   4.2832      ?      ? 
1 1 1    9  -13   11 o   21.411   4.9526   20.161   5.1695   22.661   8.4491 -2.499617 9.905143 
1 1 1    9  -13   12 f   24.689   3.9960   29.024   4.1157   20.353   6.8507 8.671186 7.991963 
1 1 1    9  -13   13 o   34.850   3.1574   33.655   3.9280   36.045   4.9445 -2.389969 6.314898 
1 1 1    9  -13   14 o   69.002   3.9636   82.078   5.2000   55.927   5.9834 26.15169 7.927186 
1 1 1    9  -13   15 f   40.522   4.1085   40.827   6.2119   40.218   5.3787 0.6095314 8.216940 
1 1 1    9  -13   16 o   20.119   4.5808   21.913   5.8367   18.325   7.0616 3.588804 9.161508 
1 1 1    9  -13   17 o   19.821   5.2957   23.153   8.0494   16.490   6.8837 6.663132 10.59142 
1 1 1    9  -13   18 o   37.627   4.5224   49.783   3.7231   25.471   8.2431 24.31163 9.044864 
1 1 1    9  -13   19 o   16.951   5.1699   16.481   7.2689   17.422   7.3534 -0.9405193 10.33973 
1 1 1    9  -13   20 o   15.427   4.5139   13.518   5.6858   17.336   7.0122 -3.817971 9.027706 
1 1 1    9  -13   21 o   25.374   6.0559   23.041   8.5705   27.706   8.5581 -4.664722 12.11174 
1 1 1    9  -12    0 o  214.218   6.6214  213.879   9.8683  214.557   8.8312 -0.6772003 13.24283 
1 1 1    9  -12    1 o  152.440   4.9609  152.023   6.9537  152.857   7.0773 -0.8333435 9.921762 
1 1 1    9  -12    2 o   46.805   2.2796   45.845   3.2386   47.766   3.2089 -1.921207 4.559135 
1 1 1    9  -12    3 o  116.527   3.8179  115.243   5.7757  117.812   4.9945 -2.568283 7.635703 
1 1 1    9  -12    4 o   64.684   2.4340   65.226   3.5721   64.141   3.3073 1.084587 4.868069 
1 1 1    9  -12    5 o   72.004   2.4097   70.070   3.5474   73.937   3.2624 -3.867760 4.819433 
1 1 1    9  -12    6 o   80.118   2.7596   79.971   4.1910   80.264   3.5913 -0.2924576 5.519254 
1 1 1    9  -12    7 o   16.412   4.2086   17.828   6.1391   14.996   5.7586 2.832272 8.417235 
1 1 1    9  -12    8 o   73.235   2.8130   71.800   3.6182   74.670   4.3083 -2.869942 5.626079 
1 1 1    9  -12    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -12   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -12   11 o   76.183   2.8119   78.201   3.6425   74.164   4.2848 4.036751 5.623779 
1 1 1    9  -12   12 o   17.813   4.3128   14.031   5.3529   21.595   6.7638 -7.564318 8.625677 
1 1 1    9  -12   13 o   18.581   5.4272   17.474   7.2192   19.688   8.1057 -2.214119 10.85448 
1 1 1    9  -12   14 o   14.271   4.5071   14.892   6.6913   13.651   6.0401 1.241817 9.014226 
1 1 1    9  -12   15 o   34.828   4.4753   31.498   7.4502   38.159   4.9605 -6.660847 8.950519 
1 1 1    9  -12   16 o   43.109   3.3890   44.919   3.7672   41.298   5.6347 3.621151 6.777981 
1 1 1    9  -12   17 o   23.068   5.2557   19.697   7.7757   26.439   7.0730 -6.742445 10.51136 
1 1 1    9  -12   18 o   42.923   3.7889   44.888   4.6062   40.959   6.0173 3.929291 7.577899 
1 1 1    9  -12   19 o   51.933   4.1622   48.182   6.6188   55.684   5.0485 -7.501598 8.324392 
1 1 1    9  -12   20 o   20.218   4.9343   20.055   6.1725   20.381   7.6999 -0.3254414 9.868545 
1 1 1    9  -12   21 o   16.518   5.0686   19.529   8.0248   13.508   6.1939 6.020673 10.13710 
1 1 1    9  -12   22 o   29.264   5.9592   36.648   7.9720   21.880   8.8597 14.76853 11.91837 
1 1 1    9  -11    0 o   45.518   2.3070   44.537   3.2575   46.499   3.2675 -1.961281 4.613907 
1 1 1    9  -11    1 o   91.706   3.3044   91.656   4.5333   91.755   4.8089 -0.9870148E-01 6.608766 
1 1 1    9  -11    2 o   30.881   2.3479   30.780   3.1709   30.981   3.4634 -0.2015495 4.695730 
1 1 1    9  -11    3 o   89.405   2.9946   88.816   4.4378   89.994   4.0221 -1.177383 5.989262 
1 1 1    9  -11    4 o   86.341   2.8387   84.873   3.7738   87.810   4.2417 -2.936615 5.677483 
1 1 1    9  -11    5 o   87.393   2.9476   87.688   4.2814   87.098   4.0524 0.5898895 5.895131 
1 1 1    9  -11    6 o   34.792   2.9309   36.824   3.8081   32.760   4.4565 4.064133 5.861885 
1 1 1    9  -11    7 o   19.943   4.2249   18.009   6.1716   21.877   5.7716 -3.867212 8.449799 
1 1 1    9  -11    8 o  184.363   6.4043  193.168   7.5909  175.557   10.317 17.61073 12.80851 
1 1 1    9  -11    9 o   71.939   2.7630   69.931   3.7379   73.946   4.0699 -4.015152 5.525971 
1 1 1    9  -11   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -11   11 o   67.205   2.7391   67.483   3.6763   66.927   4.0614 0.5556183 5.478106 
1 1 1    9  -11   12 o   66.159   2.6859   64.725   3.5362   67.593   4.0438 -2.867310 5.371861 
1 1 1    9  -11   13 o   66.684   4.5245   94.528   4.6502   38.840   7.7626 55.68785 9.048929 
1 1 1    9  -11   14 o   90.250   3.7199   89.020   5.7048   91.480   4.7756 -2.459892 7.439829 
1 1 1    9  -11   15 o   59.792   4.1104   58.559   5.7096   61.026   5.9145 -2.467060 8.220726 
1 1 1    9  -11   16 o   37.437   3.3941   35.179   4.4215   39.694   5.1506 -4.515804 6.788149 
1 1 1    9  -11   17 o   15.276   4.7680   16.719   7.2587   13.833   6.1844 2.886050 9.535948 
1 1 1    9  -11   18 o   18.349   4.4471   12.458   5.3107   24.239   7.1346 -11.78124 8.894160 
1 1 1    9  -11   19 o   43.485   5.6456   47.413   6.2529   39.556   9.4018 7.856964 11.29129 
1 1 1    9  -11   20 o   43.358   3.4519   41.148   3.9006   45.567   5.6963 -4.419243 6.903802 
1 1 1    9  -11   21 o   38.251   5.3148   46.743   6.8271   29.758   8.1473 16.98550 10.62959 
1 1 1    9  -11   22 o   26.330   5.9620   21.193   8.5130   31.466   8.3492 -10.27359 11.92394 
1 1 1    9  -11   23 o   14.078   4.4665   12.155   5.4131   16.001   7.1061 -3.845632 8.933022 
1 1 1    9  -10    0 o  129.438   3.7884  124.276   5.8406  134.599   4.8264 -10.32247 7.576749 
1 1 1    9  -10    1 o   52.592   2.2167   53.346   3.0806   51.837   3.1883 1.509914 4.433404 
1 1 1    9  -10    2 o   50.467   2.0882   49.802   3.0362   51.132   2.8678 -1.329689 4.176455 
1 1 1    9  -10    3 o  124.512   3.7196  125.493   5.1087  123.531   5.4078 1.962563 7.439248 
1 1 1    9  -10    4 o  127.206   4.0100  127.140   5.8393  127.273   5.4975 -0.1337967 8.019956 
1 1 1    9  -10    5 o   67.199   2.3802   67.515   3.2417   66.882   3.4861 0.6323929 4.760417 
1 1 1    9  -10    6 o   65.017   2.5738   64.870   3.6260   65.164   3.6536 -0.2944336 5.147554 
1 1 1    9  -10    7 o   78.758   2.8900   78.295   4.0033   79.221   4.1692 -0.9251480 5.780015 
1 1 1    9  -10    8 o  159.650   5.1886  158.230   6.7981  161.070   7.8405 -2.839813 10.37729 
1 1 1    9  -10    9 o  130.687   4.6681  130.941   6.8260  130.433   6.3695 0.5082855 9.336168 
1 1 1    9  -10   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9  -10   11 o   36.643   4.6172  ?   ?    36.643   4.6172      ?      ? 
1 1 1    9  -10   12 o   85.447   3.0520   84.190   3.9578   86.703   4.6469 -2.512566 6.103922 
1 1 1    9  -10   13 o   25.356   3.7394   33.957   3.8758   16.754   6.3962 17.20301 7.478809 
1 1 1    9  -10   14 o   20.466   4.7552   20.182   6.2636   20.749   7.1564 -0.5672855 9.510378 
1 1 1    9  -10   15 o   23.845   5.9632   20.101   7.7459   27.589   9.0686 -7.488314 11.92634 
1 1 1    9  -10   16 o   38.037   3.3554   39.284   3.5374   36.791   5.7028 2.493790 6.710849 
1 1 1    9  -10   17 f   23.138   5.4108   22.840   7.9952   23.436   7.2927 -0.5962143 10.82159 
1 1 1    9  -10   18 o   39.400   3.3839   39.725   3.8686   39.074   5.5532 0.6509132 6.767838 
1 1 1    9  -10   19 o   17.370   5.0827   20.495   7.9865   14.245   6.2889 6.249579 10.16536 
1 1 1    9  -10   20 o   44.618   3.2532   44.145   3.8912   45.091   5.2145 -0.9459648 6.506322 
1 1 1    9  -10   21 o   35.904   5.2736   48.013   6.5319   23.795   8.2812 24.21804 10.54718 
1 1 1    9  -10   22 o   42.447   5.3372   41.976   6.9745   42.919   8.0808 -0.9432526 10.67446 
1 1 1    9  -10   23 o   21.216   5.0060   21.352   6.1077   21.080   7.9332 0.2714539 10.01198 
1 1 1    9  -10   24 o   15.955   4.7299   16.515   6.2299   15.395   7.1187 1.120461 9.459788 
1 1 1    9   -9    0 o  120.061   3.8560  121.329   5.1442  118.793   5.7457 2.536003 7.712085 
1 1 1    9   -9    1 o   56.030   1.9112   56.160   2.4770   55.900   2.9113 0.2594452 3.822476 
1 1 1    9   -9    2 o   65.290   2.3321   67.699   3.5517   62.880   3.0232 4.818848 4.664128 
1 1 1    9   -9    3 o   72.343   2.3766   69.949   3.6179   74.738   3.0827 -4.788536 4.753157 
1 1 1    9   -9    4 o  113.574   3.7022  113.179   5.4066  113.969   5.0591 -0.7894745 7.404397 
1 1 1    9   -9    5 o   33.599   2.4331   34.473   2.9549   32.724   3.8662 1.748817 4.866127 
1 1 1    9   -9    6 o   29.011   2.3367   27.920   3.2757   30.102   3.3332 -2.182137 4.673386 
1 1 1    9   -9    7 o  128.084   4.4241  128.496   6.1505  127.672   6.3611 0.8234482 8.848279 
1 1 1    9   -9    8 o  143.954   4.9195  142.596   6.9152  145.312   6.9989 -2.715591 9.838910 
1 1 1    9   -9    9 f  138.461   5.0302  137.233   7.3645  139.688   6.8538 -2.454559 10.06032 
1 1 1    9   -9   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -9   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -9   12 o   83.993   3.0977   81.653   4.3917   86.333   4.3700 -4.679680 6.195458 
1 1 1    9   -9   13 o   42.768   2.8413   41.270   3.6016   44.267   4.3956 -2.996956 5.682668 
1 1 1    9   -9   14 o   38.727   3.0789   40.105   3.5606   37.350   5.0241 2.754742 6.157884 
1 1 1    9   -9   15 o   25.342   4.3806   20.757   6.2901   29.926   6.0986 -9.168795 8.761168 
1 1 1    9   -9   16 o   38.158   3.3069   40.220   4.1268   36.096   5.1685 4.123932 6.613894 
1 1 1    9   -9   17 o   30.283   3.7198   25.441   5.2747   35.125   5.2463 -9.683828 7.439533 
1 1 1    9   -9   18 o   43.042   4.0201   46.567   5.9651   39.517   5.3908 7.049625 8.040123 
1 1 1    9   -9   19 f   21.139   4.6367   24.127   5.7033   18.151   7.3123 5.976109 9.273479 
1 1 1    9   -9   20 o   45.523   3.5937   46.805   3.8440   44.241   6.0731 2.564381 7.187426 
1 1 1    9   -9   21 o   31.466   4.7995   45.780   6.3775   17.152   7.1741 28.62801 9.598993 
1 1 1    9   -9   22 o   18.250   5.3632   21.562   8.3110   14.938   6.7811 6.623431 10.72645 
1 1 1    9   -9   23 o   43.517   3.6836   42.768   4.4202   44.266   5.8940 -1.497620 7.367284 
1 1 1    9   -9   24 o   18.540   4.9925   19.910   6.6756   17.170   7.4254 2.740002 9.984982 
1 1 1    9   -9   25 o   17.147   4.8255   16.540   6.3753   17.754   7.2456 -1.214788 9.651064 
1 1 1    9   -8    0 o  147.037   4.1551  152.728   5.7146  141.347   6.0335 11.38084 8.310165 
1 1 1    9   -8    1 o   89.461   3.0706   88.697   4.5625   90.225   4.1107 -1.528603 6.141255 
1 1 1    9   -8    2 o  109.813   3.2007  108.880   4.5712  110.746   4.4815 -1.865944 6.401474 
1 1 1    9   -8    3 o   69.991   2.3052   69.548   3.4784   70.435   3.0260 -0.8866501 4.610409 
1 1 1    9   -8    4 o  135.578   4.2616  135.814   6.0566  135.342   5.9969 0.4726868 8.523174 
1 1 1    9   -8    5 o   37.479   2.3598   36.215   3.6233   38.743   3.0242 -2.527668 4.719515 
1 1 1    9   -8    6 o  105.653   3.2254  104.429   4.8969  106.876   4.1990 -2.446388 6.450713 
1 1 1    9   -8    7 o   62.186   2.3322   60.376   3.4405   63.996   3.1495 -3.619919 4.664377 
1 1 1    9   -8    8 o  133.212   4.0971  132.705   5.5039  133.719   6.0706 -1.014435 8.194204 
1 1 1    9   -8    9 o  200.559   6.8882  200.802   9.7736  200.316   9.7091 0.4853210 13.77636 
1 1 1    9   -8   10 o   87.944   3.0872   90.339   3.9798   85.549   4.7207 4.790138 6.174399 
1 1 1    9   -8   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -8   12 f  119.369   3.9255  118.905   5.1932  119.834   5.8879 -0.9292297 7.850902 
1 1 1    9   -8   13 o   80.994   4.0387   80.994   4.0387  ?   ?       ?      ? 
1 1 1    9   -8   14 o   36.300   3.8254   54.483   3.6283   18.116   6.7358 36.36630 7.650800 
1 1 1    9   -8   15 o  118.051   4.2349  114.624   5.8773  121.477   6.0987 -6.853134 8.469791 
1 1 1    9   -8   16 o  124.380   3.5316  120.778   5.1704  127.983   4.8120 -7.204605 7.063171 
1 1 1    9   -8   17 o   42.039   3.1433   40.159   3.9553   43.920   4.8864 -3.760830 6.286561 
1 1 1    9   -8   18 o   42.493   5.0189   40.853   5.9637   44.134   8.0742 -3.280880 10.03781 
1 1 1    9   -8   19 o   34.382   4.1682   38.705   4.0295   30.060   7.2979 8.645256 8.336467 
1 1 1    9   -8   20 o   41.168   4.7633   52.015   5.8912   30.320   7.4866 21.69443 9.526522 
1 1 1    9   -8   21 o   41.248   4.5020   41.561   6.5861   40.935   6.1396 0.6259346 9.003949 
1 1 1    9   -8   22 o   72.787   3.1847   71.341   4.0837   74.233   4.8881 -2.891891 6.369457 
1 1 1    9   -8   23 o   21.237   4.8716   24.463   6.2830   18.011   7.4469 6.451807 9.743298 
1 1 1    9   -8   24 o   14.691   4.4437   13.405   5.8021   15.978   6.7321 -2.573356 8.887350 
1 1 1    9   -8   25 o   22.114   5.6940   22.811   8.6033   21.418   7.4613 1.392670 11.38809 
1 1 1    9   -8   26 o   17.354   5.2916   16.666   7.5676   18.043   7.3983 -1.376410 10.58310 
1 1 1    9   -7    0 o  290.799   12.635  290.711   18.727  290.888   16.966 -0.1772766 25.26924 
1 1 1    9   -7    1 o  188.411   6.1935  190.959   9.1072  185.863   8.3963 5.096466 12.38706 
1 1 1    9   -7    2 o   89.479   3.1438   90.734   4.4238   88.224   4.4682 2.509293 6.287685 
1 1 1    9   -7    3 o   51.538   2.1275   51.100   3.0059   51.976   3.0117 -0.8766441 4.255087 
1 1 1    9   -7    4 o  121.958   4.3276  126.519   6.0469  117.396   6.1925 9.123360 8.655160 
1 1 1    9   -7    5 o  193.949   5.9000  195.418   9.3378  192.480   7.2145 2.937897 11.80009 
1 1 1    9   -7    6 o  140.896   4.3855  151.061   6.3629  130.731   6.0369 20.33023 8.771036 
1 1 1    9   -7    7 o   86.570   3.1012   97.094   4.3499   76.047   4.4213 21.04764 6.202317 
1 1 1    9   -7    8 o   45.950   2.2715   52.559   3.0187   39.342   3.3949 13.21684 4.542938 
1 1 1    9   -7    9 o   90.945   3.4329   94.878   5.2822   87.012   4.3859 7.865334 6.865731 
1 1 1    9   -7   10 o   36.534   2.5566   35.140   3.7084   37.927   3.5203 -2.787544 5.113218 
1 1 1    9   -7   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -7   12 o  137.799   5.4153  ?   ?   137.799   5.4153      ?      ? 
1 1 1    9   -7   13 o   99.603   4.8868   99.603   4.8868  ?   ?       ?      ? 
1 1 1    9   -7   14 o   52.946   2.6546   49.420   3.4441   56.472   4.0405 -7.051720 5.309204 
1 1 1    9   -7   15 o   60.157   4.6489   93.858   4.1052   26.457   8.3425 67.40110 9.297868 
1 1 1    9   -7   16 o   55.663   2.5194   54.328   3.2555   56.999   3.8461 -2.670959 5.038871 
1 1 1    9   -7   17 o   34.078   3.8268   49.968   3.4939   18.189   6.8095 31.77910 7.653515 
1 1 1    9   -7   18 o   72.144   2.9635   70.857   4.0204   73.431   4.3550 -2.574188 5.927012 
1 1 1    9   -7   19 o   56.411   3.9670   63.887   5.7575   48.935   5.4590 14.95202 7.934048 
1 1 1    9   -7   20 o   82.375   3.8188   82.215   5.5941   82.536   5.2000 -0.3205185 7.637664 
1 1 1    9   -7   21 o   31.678   4.1310   30.824   4.6751   32.532   6.8119 -1.708012 8.261918 
1 1 1    9   -7   22 o   44.970   4.4207   64.958   3.3516   24.983   8.1814 39.97434 8.841307 
1 1 1    9   -7   23 o   67.528   4.0413   63.188   6.7049   71.867   4.5136 -8.678787 8.082574 
1 1 1    9   -7   24 o   33.651   5.3123   33.144   8.3709   34.159   6.5430 -1.015034 10.62466 
1 1 1    9   -7   25 f   32.595   5.5014   30.841   8.8120   34.349   6.5886 -3.507387 11.00274 
1 1 1    9   -7   26 o   15.632   4.9904   17.322   7.6918   13.942   6.3601 3.380004 9.980746 
1 1 1    9   -7   27 o   17.469   5.3145   17.436   7.7336   17.501   7.2917 -0.6512451E-01 10.62904 
1 1 1    9   -6    0 o  195.993   6.4618  205.725   9.8220  186.262   8.3993 19.46294 12.92359 
1 1 1    9   -6    1 o  279.368   8.9843  288.540   14.035  270.195   11.220 18.34464 17.96859 
1 1 1    9   -6    2 o  126.493   3.8472  127.678   5.4364  125.308   5.4451 2.369629 7.694417 
1 1 1    9   -6    3 o   86.464   3.1419   83.103   4.8702   89.825   3.9709 -6.721550 6.283895 
1 1 1    9   -6    4 o  142.741   4.2498  139.904   6.0551  145.577   5.9648 -5.673431 8.499603 
1 1 1    9   -6    5 o  122.999   4.3001  123.375   6.0190  122.624   6.1428 0.7511444 8.600111 
1 1 1    9   -6    6 o  242.769   6.4534  246.875   9.4283  238.664   8.8143 8.211380 12.90677 
1 1 1    9   -6    7 o   29.573   2.5717   30.317   4.0287   28.828   3.1976 1.488564 5.143474 
1 1 1    9   -6    8 o  179.230   5.8607  182.574   9.0006  175.886   7.5087 6.688873 11.72143 
1 1 1    9   -6    9 o   88.314   2.7675   88.646   3.9798   87.983   3.8467 0.6623611 5.534948 
1 1 1    9   -6   10 o   59.865   2.5320   58.895   3.5659   60.834   3.5957 -1.938740 5.064052 
1 1 1    9   -6   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -6   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -6   13 o   45.549   2.6328   45.360   3.5538   45.739   3.8856 -0.3795052 5.265676 
1 1 1    9   -6   14 o   41.060   2.5816   43.972   3.6505   38.147   3.6513 5.825233 5.163169 
1 1 1    9   -6   15 o   45.998   2.6939   46.795   3.2428   45.201   4.3026 1.593731 5.387788 
1 1 1    9   -6   16 o  166.352   5.7631  169.398   7.1977  163.307   9.0026 6.090225 11.52626 
1 1 1    9   -6   17 o  120.422   4.4496  118.349   6.1832  122.495   6.4001 -4.146729 8.899113 
1 1 1    9   -6   18 o   58.185   4.5678   87.631   4.1017   28.739   8.1631 58.89217 9.135633 
1 1 1    9   -6   19 o   38.015   3.2570   35.607   4.1261   40.423   5.0407 -4.815735 6.514056 
1 1 1    9   -6   20 o   20.602   4.7108   23.444   6.1743   17.760   7.1165 5.683590 9.421602 
1 1 1    9   -6   21 o   52.365   4.7965   53.458   5.9375   51.272   7.5348 2.186584 9.593073 
1 1 1    9   -6   22 o   34.413   5.0545   34.276   7.8384   34.549   6.3837 -0.2732162 10.10902 
1 1 1    9   -6   23 o   46.911   4.2052   43.825   6.8439   49.997   4.8885 -6.172398 8.410501 
1 1 1    9   -6   24 o   41.249   4.5219   44.553   6.6778   37.946   6.0990 6.607723 9.043806 
1 1 1    9   -6   25 o   26.466   6.2968   21.973   8.4266   30.958   9.3591 -8.984118 12.59368 
1 1 1    9   -6   26 o   14.468   4.7149   14.669   6.9254   14.267   6.4001 0.4023418 9.429873 
1 1 1    9   -6   27 o   14.573   4.7857   16.984   7.6314   12.161   5.7770 4.822847 9.571436 
1 1 1    9   -6   28 o   19.383   5.6372   21.107   8.5886   17.658   7.3041 3.449341 11.27445 
1 1 1    9   -5    0 o  470.826   21.539  ?   ?   470.826   21.539      ?      ? 
1 1 1    9   -5    1 o  247.162   7.1215  241.666   9.9446  252.659   10.196 -10.99266 14.24300 
1 1 1    9   -5    2 o  194.164   6.0453  201.536   9.0376  186.792   8.0316 14.74327 12.09069 
1 1 1    9   -5    3 f  152.213   4.6694  156.076   6.7092  148.350   6.4960 7.726273 9.338703 
1 1 1    9   -5    4 o  112.765   3.6455  113.094   5.3529  112.435   4.9501 0.6591721 7.290926 
1 1 1    9   -5    5 o  109.851   3.6226  110.678   4.7924  109.024   5.4337 1.653801 7.245153 
1 1 1    9   -5    6 o  145.743   4.2726  145.264   6.3133  146.222   5.7588 -0.9577179 8.545281 
1 1 1    9   -5    7 o   54.629   2.2145   56.841   3.1801   52.418   3.0828 4.423317 4.429077 
1 1 1    9   -5    8 o   64.091   2.3587   63.019   3.6293   65.163   3.0136 -2.144405 4.717388 
1 1 1    9   -5    9 o   85.825   2.7730   86.592   4.2638   85.057   3.5465 1.534447 5.545944 
1 1 1    9   -5   10 o  114.693   4.1237  119.985   5.0347  109.400   6.5323 10.58472 8.247352 
1 1 1    9   -5   11 o  146.327   5.8024  186.877   7.4314  105.776   8.9132 81.10095 11.60481 
1 1 1    9   -5   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -5   13 o   28.669   3.6201   29.461   4.8979   27.876   5.3322 1.585049 7.240235 
1 1 1    9   -5   14 o   85.038   3.3740   92.887   4.1169   77.188   5.3467 15.69930 6.748088 
1 1 1    9   -5   15 o   80.334   3.1574   76.041   4.2005   84.626   4.7152 -8.585487 6.314858 
1 1 1    9   -5   16 o  100.284   4.0532  110.367   4.8582   90.200   6.4894 20.16705 8.106441 
1 1 1    9   -5   17 o  113.440   3.8997  111.627   4.7783  115.253   6.1644 -3.626030 7.799480 
1 1 1    9   -5   18 o   81.714   3.2686   81.198   3.8039   82.230   5.3165 -1.032516 6.537193 
1 1 1    9   -5   19 o   16.777   4.6550   15.663   6.3049   17.892   6.8501 -2.228712 9.309923 
1 1 1    9   -5   20 o   23.671   4.8792   21.983   6.4758   25.359   7.3001 -3.375933 9.758497 
1 1 1    9   -5   21 o   27.263   4.3386   24.150   5.9231   30.376   6.3413 -6.225225 8.677274 
1 1 1    9   -5   22 o   13.576   3.9577   15.883   5.8492   11.269   5.3329 4.614409 7.915398 
1 1 1    9   -5   23 o   64.778   3.0391   66.764   3.4530   62.793   5.0021 3.971512 6.078178 
1 1 1    9   -5   24 o   28.181   4.4480   28.760   5.1649   27.602   7.2432 1.157642 8.896023 
1 1 1    9   -5   25 o   17.993   4.4988   21.541   6.3487   14.444   6.3757 7.097230 8.997520 
1 1 1    9   -5   26 o   31.509   4.9832   35.331   4.7861   27.686   8.7421 7.645573 9.966486 
1 1 1    9   -5   27 o   23.257   5.0365   24.533   6.3604   21.981   7.8109 2.552448 10.07303 
1 1 1    9   -5   28 o   16.578   5.1991   16.494   7.4710   16.662   7.2324 -0.1672668 10.39826 
1 1 1    9   -4    0 o  180.460   4.9024  181.080   7.3162  179.839   6.5276 1.241974 9.804848 
1 1 1    9   -4    1 o  193.125   5.2226  190.990   7.8671  195.260   6.8711 -4.270706 10.44522 
1 1 1    9   -4    2 o   89.309   3.3265   96.816   4.5883   81.802   4.8177 15.01470 6.653025 
1 1 1    9   -4    3 o  112.747   3.3379  116.891   4.6522  108.604   4.7879 8.287231 6.675880 
1 1 1    9   -4    4 o  162.636   4.8228  159.218   6.8678  166.054   6.7727 -6.835495 9.645503 
1 1 1    9   -4    5 o  224.127   6.6168  220.333   9.9895  227.921   8.6798 -7.587769 13.23365 
1 1 1    9   -4    6 o  171.570   5.2848  170.599   7.9514  172.542   6.9635 -1.943115 10.56959 
1 1 1    9   -4    7 o  250.786   7.8310  251.805   12.088  249.768   9.9586 2.037094 15.66193 
1 1 1    9   -4    8 o  179.175   4.9401  183.137   6.9121  175.213   7.0598 7.924210 9.880186 
1 1 1    9   -4    9 o  172.926   5.3683  173.478   7.3292  172.375   7.8459 1.102966 10.73665 
1 1 1    9   -4   10 o  172.988   5.4460  174.402   7.9663  171.574   7.4278 2.827225 10.89196 
1 1 1    9   -4   11 o  106.787   3.2637  105.757   4.9184  107.816   4.2916 -2.059235 6.527490 
1 1 1    9   -4   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -4   13 o   13.602   5.2034  ?   ?    13.602   5.2034      ?      ? 
1 1 1    9   -4   14 o  125.539   4.0888  135.729   5.1807  115.349   6.3272 20.38028 8.177611 
1 1 1    9   -4   15 o  170.497   5.6168  175.697   7.6970  165.297   8.1822 10.40002 11.23352 
1 1 1    9   -4   16 o   47.058   2.5952   47.278   3.2898   46.838   4.0147 0.4398041 5.190429 
1 1 1    9   -4   17 o   70.178   3.1169   70.150   4.1078   70.206   4.6891 -0.5525208E-01 6.233875 
1 1 1    9   -4   18 o  101.389   4.0497   91.015   5.5229  111.764   5.9245 -20.74922 8.099481 
1 1 1    9   -4   19 o   74.518   3.2045   74.997   4.0892   74.039   4.9350 0.9588242 6.409061 
1 1 1    9   -4   20 o   43.182   2.6699   39.372   4.1096   46.991   3.4095 -7.618927 5.339797 
1 1 1    9   -4   21 o   15.161   4.3499   13.441   5.6476   16.881   6.6176 -3.440024 8.699876 
1 1 1    9   -4   22 o   67.044   3.7661   67.882   5.8879   66.206   4.6976 1.675865 7.532238 
1 1 1    9   -4   23 o   48.266   3.8984   51.082   5.8741   45.450   5.1271 5.631474 7.796894 
1 1 1    9   -4   24 o   17.488   5.1501   18.117   7.7248   16.860   6.8134 1.257156 10.30025 
1 1 1    9   -4   25 o   72.003   4.5280   69.526   6.6398   74.481   6.1583 -4.954880 9.056033 
1 1 1    9   -4   26 o   43.093   3.5392   37.747   5.0725   48.439   4.9371 -10.69168 7.078464 
1 1 1    9   -4   27 o   48.406   3.6913   48.580   4.3366   48.232   5.9748 0.3482018 7.382675 
1 1 1    9   -4   28 o   18.181   5.0884   17.478   6.8300   18.884   7.5444 -1.405495 10.17678 
1 1 1    9   -4   29 o   19.992   5.4959   17.623   6.8819   22.361   8.5708 -4.737246 10.99182 
1 1 1    9   -3    0 o  187.273   5.6699  186.164   7.2792  188.381   8.6950 -2.216934 11.33972 
1 1 1    9   -3    1 o  126.867   4.1237  133.880   5.2329  119.855   6.3748 14.02518 8.247485 
1 1 1    9   -3    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -3    4 o  199.760   6.4571  204.986   9.6582  194.535   8.5730 10.45041 12.91425 
1 1 1    9   -3    5 o   59.583   2.1671   65.321   3.0788   53.845   3.0507 11.47550 4.334256 
1 1 1    9   -3    6 o  458.254   16.148  458.670   22.216  457.838   23.440 0.8318481 32.29558 
1 1 1    9   -3    7 o  200.755   7.2855  202.566   11.572  198.944   8.8545 3.622757 14.57090 
1 1 1    9   -3    8 o   82.112   2.5528   82.938   3.6560   81.286   3.5639 1.651619 5.105628 
1 1 1    9   -3    9 o  168.965   6.2807  168.965   6.2807  ?   ?       ?      ? 
1 1 1    9   -3   10 o   67.191   2.2160   67.944   3.0945   66.438   3.1727 1.505913 4.431948 
1 1 1    9   -3   11 o  128.286   3.8522  124.063   5.6643  132.509   5.2225 -8.446419 7.704478 
1 1 1    9   -3   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -3   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -3   14 o   90.985   5.2305  135.697   4.3242   46.273   9.5255 89.42454 10.46106 
1 1 1    9   -3   15 o  148.776   5.0980  150.117   7.0498  147.435   7.3660 2.681625 10.19592 
1 1 1    9   -3   16 o  126.814   4.6880  140.736   5.6743  112.892   7.4639 27.84342 9.375959 
1 1 1    9   -3   17 o   85.268   3.1976   82.554   4.1308   87.981   4.8821 -5.426704 6.395169 
1 1 1    9   -3   18 f   86.851   3.2574   87.624   4.4646   86.078   4.7444 1.545715 6.514737 
1 1 1    9   -3   19 o   47.124   2.8318   40.763   3.8188   53.485   4.1824 -12.72230 5.663544 
1 1 1    9   -3   20 o   62.280   3.7897   81.679   3.8789   42.882   6.5116 38.79764 7.579409 
1 1 1    9   -3   21 o   23.391   4.3754   22.438   5.9655   24.345   6.4024 -1.906242 8.750886 
1 1 1    9   -3   22 o   83.588   3.5713   80.686   4.8053   86.490   5.2844 -5.803772 7.142573 
1 1 1    9   -3   23 o   61.802   3.0436   59.380   3.9283   64.224   4.6500 -4.844311 6.087193 
1 1 1    9   -3   24 o   87.751   3.6237   84.301   4.8797   91.200   5.3583 -6.898964 7.247302 
1 1 1    9   -3   25 o   28.513   5.0207   26.666   6.5018   30.361   7.6521 -3.694460 10.04132 
1 1 1    9   -3   26 o   25.743   5.7489   27.023   8.5619   24.463   7.6742 2.560472 11.49780 
1 1 1    9   -3   27 o   27.631   5.7640   30.680   8.5667   24.583   7.7142 6.097273 11.52808 
1 1 1    9   -3   28 o   21.440   5.0208   24.709   6.7351   18.171   7.4480 6.538351 10.04165 
1 1 1    9   -3   29 o   17.697   4.9935   15.387   6.4174   20.007   7.6521 -4.619915 9.986899 
1 1 1    9   -3   30 o   17.906   5.1788   19.053   6.8043   16.759   7.8091 2.294025 10.35761 
1 1 1    9   -2    0 o  379.002   15.702  379.002   15.702  ?   ?       ?      ? 
1 1 1    9   -2    1 o   89.249   2.7084   88.974   3.6973   89.524   3.9589 -0.5507202 5.416873 
1 1 1    9   -2    2 f   69.279   1.9617   69.225   2.7569   69.332   2.7915 -0.1072617 3.923369 
1 1 1    9   -2    3 o  118.174   3.1973  118.723   4.0649  117.626   4.9363 1.096809 6.394520 
1 1 1    9   -2    4 o  261.487   12.839  261.487   12.839  ?   ?       ?      ? 
1 1 1    9   -2    5 o  230.088   7.4318  227.428   11.286  232.747   9.6728 -5.318832 14.86359 
1 1 1    9   -2    6 o  391.085   12.629  386.847   19.842  395.324   15.628 -8.477478 25.25723 
1 1 1    9   -2    7 o  137.390   3.8772  138.297   5.5082  136.484   5.4580 1.813187 7.754346 
1 1 1    9   -2    8 o  214.174   7.4068  275.460   8.9353  152.889   11.815 122.5714 14.81357 
1 1 1    9   -2    9 o  173.165   5.5139  175.106   8.2083  171.225   7.3644 3.881653 11.02771 
1 1 1    9   -2   10 o   39.680   2.3724   40.213   3.7119   39.148   2.9554 1.064556 4.744739 
1 1 1    9   -2   11 o   98.673   3.3841   98.113   5.1652   99.233   4.3737 -1.119942 6.768202 
1 1 1    9   -2   12 o   94.736   3.0372   95.056   4.4589   94.416   4.1252 0.6403198 6.074472 
1 1 1    9   -2   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -2   14 o   95.236   2.8987   93.640   3.9620   96.831   4.2323 -3.191467 5.797370 
1 1 1    9   -2   15 o   35.298   2.6176   30.537   3.7028   40.058   3.7008 -9.521481 5.235136 
1 1 1    9   -2   16 o  116.817   3.7368  118.547   5.0324  115.088   5.5253 3.458908 7.473609 
1 1 1    9   -2   17 o  120.415   4.0707  124.089   5.6658  116.742   5.8463 7.347008 8.141321 
1 1 1    9   -2   18 f   84.157   3.3001   83.165   4.4055   85.149   4.9146 -1.984550 6.600111 
1 1 1    9   -2   19 o   35.781   3.4530   36.433   4.8901   35.129   4.8763 1.303959 6.905935 
1 1 1    9   -2   20 o   66.964   3.9052   90.719   4.1584   43.209   6.6114 47.50976 7.810400 
1 1 1    9   -2   21 o   71.461   3.2381   67.867   4.2310   75.054   4.9032 -7.186630 6.476260 
1 1 1    9   -2   22 o   75.120   4.2070   75.120   4.2070  ?   ?       ?      ? 
1 1 1    9   -2   23 o   41.451   4.2455   43.035   6.2526   39.868   5.7448 3.167542 8.490979 
1 1 1    9   -2   24 o   23.740   5.6144   25.686   8.3789   21.794   7.4753 3.891201 11.22883 
1 1 1    9   -2   25 f   75.793   3.1482   73.543   4.0722   78.043   4.8024 -4.500313 6.296486 
1 1 1    9   -2   26 o   24.660   4.8984   21.704   6.3524   27.617   7.4582 -5.912720 9.796819 
1 1 1    9   -2   27 o   14.736   4.4555   12.661   5.5400   16.811   6.9794 -4.150483 8.910901 
1 1 1    9   -2   28 f   30.196   5.7288   28.574   8.8749   31.818   7.2467 -3.243425 11.45766 
1 1 1    9   -2   29 o   20.450   5.1097   19.781   6.8445   21.119   7.5887 -1.338003 10.21937 
1 1 1    9   -2   30 o   13.267   4.2794   14.126   6.2112   12.408   5.8886 1.717784 8.558873 
1 1 1    9   -1    0 o   78.994   2.5408   74.507   3.8113   83.481   3.3611 -8.973557 5.081629 
1 1 1    9   -1    1 o  148.625   4.3400  151.751   6.2013  145.499   6.0734 6.251663 8.680008 
1 1 1    9   -1    2 o  171.116   5.3856  172.645   6.5422  169.587   8.5568 3.058151 10.77126 
1 1 1    9   -1    3 o  301.272   11.411  ?   ?   301.272   11.411      ?      ? 
1 1 1    9   -1    4 o   89.446   2.8836   93.631   3.5221   85.262   4.5667 8.369347 5.767107 
1 1 1    9   -1    5 o  100.835   2.8252  101.341   3.7331  100.328   4.2415 1.013771 5.650322 
1 1 1    9   -1    6 o  314.240   11.077  312.506   15.228  315.975   16.089 -3.468689 22.15335 
1 1 1    9   -1    7 o   28.422   2.1373   26.770   3.0688   30.074   2.9758 -3.303991 4.274690 
1 1 1    9   -1    8 f  292.324   11.757  292.324   11.757  ?   ?       ?      ? 
1 1 1    9   -1    9 o  188.306   6.5850  217.317   10.143  159.296   8.4010 58.02090 13.17003 
1 1 1    9   -1   10 o  242.436   6.6277  238.798   9.4034  246.074   9.3425 -7.276474 13.25537 
1 1 1    9   -1   11 o   90.572   3.4117  114.969   4.4139   66.174   5.2033 48.79520 6.823319 
1 1 1    9   -1   12 o  101.252   3.1007   95.680   4.6786  106.825   4.0704 -11.14524 6.201424 
1 1 1    9   -1   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   -1   14 o  147.510   5.6280  ?   ?   147.510   5.6280      ?      ? 
1 1 1    9   -1   15 o   94.588   2.9401   94.588   3.9972   94.588   4.3126 -0.1678467E-03 5.880109 
1 1 1    9   -1   16 o  140.076   4.3168  141.474   5.8867  138.678   6.3155 2.795547 8.633594 
1 1 1    9   -1   17 o   56.582   2.3843   56.052   3.1912   57.112   3.5436 -1.059807 4.768697 
1 1 1    9   -1   18 o   32.512   3.5848   36.112   4.7196   28.912   5.3972 7.199913 7.169635 
1 1 1    9   -1   19 o   41.757   2.9489   40.273   4.6088   43.240   3.6801 -2.966980 5.897875 
1 1 1    9   -1   20 o  101.096   4.0693  103.783   5.3179   98.410   6.1609 5.373772 8.138588 
1 1 1    9   -1   21 o   82.600   3.4671   83.228   4.4020   81.972   5.3578 1.256142 6.934195 
1 1 1    9   -1   22 o   51.408   3.0957   51.919   3.6488   50.897   5.0020 1.021412 6.191396 
1 1 1    9   -1   23 o   40.428   3.2128   37.922   4.2029   42.934   4.8603 -5.012169 6.425517 
1 1 1    9   -1   24 o   70.730   3.3597   69.003   4.1617   72.458   5.2754 -3.455086 6.719305 
1 1 1    9   -1   25 o   19.646   4.8116   16.947   6.1222   22.345   7.4246 -5.398014 9.623158 
1 1 1    9   -1   26 o   27.198   5.4621   24.548   8.5083   29.849   6.8517 -5.300268 10.92414 
1 1 1    9   -1   27 o   17.753   4.9274   15.344   6.4344   20.162   7.4643 -4.818179 9.854838 
1 1 1    9   -1   28 o   26.053   4.9990   26.801   6.4413   25.305   7.6467 1.496019 9.998067 
1 1 1    9   -1   29 o   14.880   4.8606   16.061   7.3755   13.699   6.3329 2.361860 9.721293 
1 1 1    9   -1   30 o   14.826   4.5673   14.861   6.2028   14.792   6.7057 0.6979656E-01 9.134575 
1 1 1    9   -1   31 o   19.200   4.9323   21.723   6.6782   16.676   7.2603 5.046871 9.864631 
1 1 1    9    0    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0    1 o  129.093   3.8344  130.528   5.3291  127.658   5.5146 2.869980 7.668736 
1 1 1    9    0    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0    3 f   78.510   2.5785   70.879   4.0128   86.142   3.2391 -15.26287 5.156914 
1 1 1    9    0    4 o  119.032   5.2260  ?   ?   119.032   5.2260      ?      ? 
1 1 1    9    0    5 o   54.507   1.9373   56.711   2.7546   52.303   2.7247 4.408787 3.874511 
1 1 1    9    0    6 o  188.549   5.2324  189.592   7.2187  187.506   7.5764 2.086121 10.46475 
1 1 1    9    0    7 o  388.630   19.218  388.630   19.218  ?   ?       ?      ? 
1 1 1    9    0    8 o   15.028   3.2063   15.088   4.5307   14.968   4.5382 0.1199608 6.412681 
1 1 1    9    0    9 o  188.884   5.8121  190.562   8.1050  187.206   8.3326 3.356262 11.62424 
1 1 1    9    0   10 o   33.763   2.2191   36.736   2.7120   30.791   3.5132 5.944473 4.438184 
1 1 1    9    0   11 o   76.893   2.7767   75.338   3.7907   78.448   4.0584 -3.110703 5.553326 
1 1 1    9    0   12 o   65.919   2.5798   64.094   4.0450   67.744   3.2030 -3.649490 5.159613 
1 1 1    9    0   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   15 o   53.623   2.4829   57.067   3.6477   50.179   3.3695 6.888233 4.965827 
1 1 1    9    0   16 o   60.036   2.6217   60.870   3.8331   59.202   3.5779 1.667732 5.243461 
1 1 1    9    0   17 o   31.561   3.3918   18.055   5.6250   45.067   3.7919 -27.01212 6.783700 
1 1 1    9    0   18 o   47.551   3.5623   25.243   5.9102   69.859   3.9786 -44.61578 7.124603 
1 1 1    9    0   19 o   31.660   4.0974   35.518   5.0326   27.801   6.4673 7.717009 8.194745 
1 1 1    9    0   20 o  144.035   5.4518  151.617   7.3243  136.453   8.0774 15.16377 10.90370 
1 1 1    9    0   21 o   88.703   4.5225   88.703   4.5225  ?   ?       ?      ? 
1 1 1    9    0   22 o   42.957   3.2776   42.579   4.1294   43.336   5.0911 -0.7569771 6.555221 
1 1 1    9    0   23 o   50.138   3.0600   45.507   4.1772   54.768   4.4726 -9.260773 6.119926 
1 1 1    9    0   24 f   19.536   4.6348   15.002   6.0140   24.070   7.0540 -9.067330 9.269663 
1 1 1    9    0   25 f   28.589   4.3676   32.044   4.8054   25.133   7.2946 6.911425 8.735126 
1 1 1    9    0   26 o   25.609   4.7074   22.336   6.3675   28.881   6.9348 -6.545023 9.414732 
1 1 1    9    0   27 o   25.517   4.5741   16.057   6.4285   34.978   6.5087 -18.92040 9.148177 
1 1 1    9    0   28 o   38.174   5.2775   41.035   4.2505   35.312   9.6613 5.722965 10.55498 
1 1 1    9    0   29 o   17.424   4.7799   14.857   6.1311   19.991   7.3348 -5.134707 9.559798 
1 1 1    9    0   30 o   18.252   5.4465   19.867   8.3679   16.637   6.9739 3.230898 10.89296 
1 1 1    9    0   31 o   17.434   4.9480   18.356   6.7334   16.512   7.2519 1.844137 9.895908 
1 1 1    9    1    0 o  214.593   5.3981  213.146   7.3527  216.040   7.9054 -2.894577 10.79618 
1 1 1    9    1    1 o  104.740   2.9589  109.317   4.1239  100.163   4.2444 9.154099 5.917875 
1 1 1    9    1    2 o  142.395   3.9104  146.972   5.2319  137.819   5.8132 9.153351 7.820854 
1 1 1    9    1    3 o   23.831   1.7366   25.738   2.3752   21.923   2.5341 3.815426 3.473254 
1 1 1    9    1    4 o  382.363   20.721  382.363   20.721  ?   ?       ?      ? 
1 1 1    9    1    5 o  206.343   8.1028  ?   ?   206.343   8.1028      ?      ? 
1 1 1    9    1    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1    7 o  431.965   16.449  436.972   26.026  426.957   20.123 10.01465 32.89838 
1 1 1    9    1    8 o  557.642   33.791  557.642   33.791  ?   ?       ?      ? 
1 1 1    9    1    9 o  172.592   4.8004  176.449   6.3586  168.734   7.1934 7.715408 9.600836 
1 1 1    9    1   10 o  184.552   5.7376  159.327   8.8192  209.776   7.3418 -50.44844 11.47524 
1 1 1    9    1   11 o  137.846   4.1032  137.850   5.9404  137.842   5.6618 0.7461548E-02 8.206355 
1 1 1    9    1   12 o   99.017   3.3992  107.767   5.2603   90.268   4.3066 17.49944 6.798351 
1 1 1    9    1   13 o   36.602   2.2061   37.226   3.0111   35.978   3.2250 1.247910 4.412184 
1 1 1    9    1   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   15 o   23.752   2.8623   23.703   3.7350   23.801   4.3383 -0.9787369E-01 5.724627 
1 1 1    9    1   16 o   91.535   2.9294   91.701   4.0676   91.369   4.2168 0.3317184 5.858892 
1 1 1    9    1   17 o  132.633   4.3543  134.674   5.8571  130.591   6.4447 4.082413 8.708578 
1 1 1    9    1   18 o   66.352   2.4938   68.651   3.2687   64.054   3.7671 4.596832 4.987525 
1 1 1    9    1   19 o   45.779   4.2763   45.779   4.2763  ?   ?       ?      ? 
1 1 1    9    1   20 o   66.370   3.1615   69.152   4.2765   63.588   4.6575 5.563511 6.323018 
1 1 1    9    1   21 o   44.255   2.9173   45.822   3.5818   42.687   4.6057 3.135475 5.834525 
1 1 1    9    1   22 o   79.557   3.3731   74.812   4.3025   84.302   5.1962 -9.489571 6.746284 
1 1 1    9    1   23 o   44.728   3.9692   24.610   6.5196   64.846   4.5293 -40.23574 7.938490 
1 1 1    9    1   24 f   41.115   3.3667   40.352   4.3185   41.878   5.1663 -1.525585 6.733449 
1 1 1    9    1   25 o   95.549   4.3015   98.252   4.6485   92.847   7.2390 5.404953 8.602942 
1 1 1    9    1   26 o   15.331   4.4893   13.394   5.5755   17.267   7.0376 -3.872501 8.978536 
1 1 1    9    1   27 o   68.513   3.2648   68.921   3.8974   68.105   5.2389 0.8154755 6.529628 
1 1 1    9    1   28 o   18.664   4.7562   12.625   5.7582   24.703   7.5715 -12.07739 9.512357 
1 1 1    9    1   29 o   62.953   3.8690   61.214   5.7458   64.691   5.1831 -3.476910 7.738085 
1 1 1    9    1   30 o   29.922   4.9530   25.113   6.7980   34.730   7.2053 -9.617292 9.906064 
1 1 1    9    1   31 o   31.004   6.2618   29.704   9.4443   32.304   8.2246 -2.600388 12.52358 
1 1 1    9    1   32 o   16.381   4.6782   17.716   6.6370   15.046   6.5950 2.670131 9.356427 
1 1 1    9    2    0 o  157.638   6.0913  ?   ?   157.638   6.0913      ?      ? 
1 1 1    9    2    1 o  118.257   3.4259  118.564   4.9793  117.951   4.7069 0.6121216 6.851876 
1 1 1    9    2    2 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2    3 o  253.462   7.7577  269.650   12.006  237.273   9.8280 32.37688 15.51535 
1 1 1    9    2    4 o  202.020   7.7947  202.020   7.7947  ?   ?       ?      ? 
1 1 1    9    2    5 o  254.561   11.222  ?   ?   254.561   11.222      ?      ? 
1 1 1    9    2    6 o  432.162   19.812  ?   ?   432.162   19.812      ?      ? 
1 1 1    9    2    7 o  377.619   17.165  ?   ?   377.619   17.165      ?      ? 
1 1 1    9    2    8 o  261.488   7.0397  273.462   9.6010  249.515   10.298 23.94682 14.07949 
1 1 1    9    2    9 o  110.864   3.4880  109.034   4.9269  112.695   4.9388 -3.660576 6.976064 
1 1 1    9    2   10 o   95.826   4.2159   95.826   4.2159  ?   ?       ?      ? 
1 1 1    9    2   11 o   55.373   3.8196   21.171   6.7427   89.575   3.5907 -68.40354 7.639187 
1 1 1    9    2   12 o   62.970   3.8686   62.970   3.8686  ?   ?       ?      ? 
1 1 1    9    2   13 o   56.314   3.2233   56.314   3.2233  ?   ?       ?      ? 
1 1 1    9    2   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   15 o   82.603   3.4746  ?   ?    82.603   3.4746      ?      ? 
1 1 1    9    2   16 o   74.105   4.5774   27.773   8.3763  120.436   3.6942 -92.66345 9.154788 
1 1 1    9    2   17 o   50.692   2.3722   50.930   3.4749   50.454   3.2303 0.4763718 4.744481 
1 1 1    9    2   18 o  105.440   3.3782  105.610   4.5539  105.271   4.9912 0.3398209 6.756489 
1 1 1    9    2   19 o   82.809   3.0793   79.247   3.9751   86.371   4.7040 -7.124001 6.158620 
1 1 1    9    2   20 o   27.206   3.6665   16.833   5.9383   37.579   4.3024 -20.74594 7.333083 
1 1 1    9    2   21 o   72.459   3.9200   72.459   3.9200  ?   ?       ?      ? 
1 1 1    9    2   22 o   75.164   4.0456   75.164   4.0456  ?   ?       ?      ? 
1 1 1    9    2   23 o   15.033   6.0089   15.033   6.0089  ?   ?       ?      ? 
1 1 1    9    2   24 o  110.623   5.5603  110.623   5.5603  ?   ?       ?      ? 
1 1 1    9    2   25 o   34.214   3.8288   14.593   5.9651   53.836   4.8017 -39.24335 7.657579 
1 1 1    9    2   26 o   46.887   3.4798   48.272   4.0975   45.501   5.6255 2.770687 6.959587 
1 1 1    9    2   27 f   35.393   4.1914   23.225   6.8550   47.560   4.8250 -24.33571 8.382819 
1 1 1    9    2   28 o   53.184   3.1367   53.240   3.9736   53.129   4.8545 0.1109352 6.273400 
1 1 1    9    2   29 o   24.087   5.1192   18.983   6.5438   29.191   7.8742 -10.20867 10.23840 
1 1 1    9    2   30 o   12.730   4.0654   14.157   6.0385   11.303   5.4447 2.854892 8.130756 
1 1 1    9    2   31 o   18.687   5.2720   15.429   6.5322   21.945   8.2768 -6.516642 10.54397 
1 1 1    9    2   32 o   24.908   5.6811   29.193   6.6506   20.622   9.2125 8.571140 11.36226 
1 1 1    9    3    0 o   77.194   2.1427   74.446   3.1386   79.943   2.9178 -5.496910 4.285401 
1 1 1    9    3    1 o  279.086   8.3043  275.604   11.520  282.569   11.964 -6.965027 16.60866 
1 1 1    9    3    2 o  158.044   4.5023  173.548   5.4434  142.540   7.1730 31.00748 9.004562 
1 1 1    9    3    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3    5 o  532.485   20.967  ?   ?   532.485   20.967      ?      ? 
1 1 1    9    3    6 o   95.720   3.1895   98.283   4.1478   93.157   4.8462 5.126259 6.378928 
1 1 1    9    3    7 o   58.386   2.7727   58.386   2.7727  ?   ?       ?      ? 
1 1 1    9    3    8 o  111.439   3.6646  115.583   5.2455  107.295   5.1188 8.287994 7.329178 
1 1 1    9    3    9 o  295.616   11.240  295.616   11.240  ?   ?       ?      ? 
1 1 1    9    3   10 o  214.559   8.4844  214.559   8.4844  ?   ?       ?      ? 
1 1 1    9    3   11 o  169.883   4.7545  165.622   7.2303  174.145   6.1760 -8.522430 9.508941 
1 1 1    9    3   12 o   88.148   4.3824   88.148   4.3824  ?   ?       ?      ? 
1 1 1    9    3   13 o  171.604   5.0565  168.410   7.2409  174.797   7.0599 -6.387161 10.11302 
1 1 1    9    3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   16 o   90.283   2.7434   91.870   3.8504   88.696   3.9089 3.174171 5.486808 
1 1 1    9    3   17 o   57.355   2.3012   57.853   3.0824   56.857   3.4177 0.9960060 4.602409 
1 1 1    9    3   18 f  115.283   7.1763   40.720   12.871  189.846   6.3506 -149.1256 14.35263 
1 1 1    9    3   19 o   78.706   3.1836   76.387   4.0603   81.025   4.9045 -4.638161 6.367121 
1 1 1    9    3   20 o   44.098   2.9584   38.872   4.2750   49.323   4.0907 -10.45088 5.916876 
1 1 1    9    3   21 o  141.743   5.3959  155.988   6.6730  127.498   8.4813 28.49077 10.79176 
1 1 1    9    3   22 o   43.813   3.0471   41.855   4.0210   45.772   4.5794 -3.916954 6.094249 
1 1 1    9    3   23 o   90.161   3.7048   88.801   4.8948   91.520   5.5626 -2.718178 7.409606 
1 1 1    9    3   24 o   65.486   3.2554   64.820   3.8203   66.151   5.2723 -1.330872 6.510876 
1 1 1    9    3   25 o   49.955   3.4188   49.970   4.4455   49.941   5.1951 0.2912521E-01 6.837556 
1 1 1    9    3   26 o   29.614   4.4264   28.707   5.4800   30.522   6.9528 -1.814531 8.852835 
1 1 1    9    3   27 o   48.432   3.3004   45.222   4.0948   51.642   5.1772 -6.419838 6.600849 
1 1 1    9    3   28 o   23.345   4.4139   13.833   5.9413   32.858   6.5293 -19.02534 8.827847 
1 1 1    9    3   29 o   55.228   3.4355   58.084   4.4471   52.373   5.2377 5.711594 6.870993 
1 1 1    9    3   30 o   25.617   4.6032   16.698   6.3319   34.536   6.6833 -17.83786 9.206453 
1 1 1    9    3   31 f   43.228   4.0895   40.468   5.0672   45.987   6.4202 -5.518436 8.178918 
1 1 1    9    3   32 o   15.325   5.0116   14.832   7.0831   15.818   7.0918 -0.9860334 10.02319 
1 1 1    9    3   33 o   18.810   5.3785   17.646   6.8370   19.973   8.3048 -2.327625 10.75708 
1 1 1    9    4    0 o   92.833   2.7768   93.101   3.8154   92.565   4.0354 0.5356140 5.553557 
1 1 1    9    4    1 o  161.486   4.4757  161.862   6.5326  161.111   6.1198 0.7512360 8.951341 
1 1 1    9    4    2 o  226.975   8.2111  281.103   11.979  172.848   11.233 108.2545 16.42214 
1 1 1    9    4    3 o  276.389   8.2418  273.397   10.231  279.382   12.925 -5.984467 16.48366 
1 1 1    9    4    4 o  203.706   7.3482  ?   ?   203.706   7.3482      ?      ? 
1 1 1    9    4    5 f  324.967   11.118  394.547   16.182  255.386   15.252 139.1618 22.23700 
1 1 1    9    4    6 f  306.956   10.177  358.369   13.672  255.544   15.079 102.8256 20.35454 
1 1 1    9    4    7 o  176.664   7.4495  ?   ?   176.664   7.4495      ?      ? 
1 1 1    9    4    8 o  318.504   14.589  ?   ?   318.504   14.589      ?      ? 
1 1 1    9    4    9 o  222.753   8.3765  ?   ?   222.753   8.3765      ?      ? 
1 1 1    9    4   10 o   54.023   2.2571   63.494   2.7958   44.552   3.5441 18.94146 4.514117 
1 1 1    9    4   11 o  224.773   6.9273  210.841   9.1265  238.704   10.424 -27.86325 13.85458 
1 1 1    9    4   12 o   65.585   4.0060   31.660   6.7380   99.509   4.3349 -67.84911 8.011988 
1 1 1    9    4   13 o   14.439   3.5588   15.284   5.0844   13.593   4.9810 1.690434 7.117661 
1 1 1    9    4   14 o   41.824   2.1778   41.127   2.7494   42.521   3.3781 -1.394356 4.355552 
1 1 1    9    4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   16 o  259.529   7.3252  254.510   10.711  264.547   9.9955 -10.03683 14.65048 
1 1 1    9    4   17 o   49.341   3.5906   19.948   6.4678   78.734   3.1204 -58.78635 7.181174 
1 1 1    9    4   18 o  154.383   5.3383  165.128   6.1006  143.637   8.7619 21.49120 10.67653 
1 1 1    9    4   19 o   17.383   3.6907   10.655   4.7708   24.112   5.6326 -13.45708 7.381485 
1 1 1    9    4   20 o  104.936   3.6658  111.929   4.8341   97.943   5.5121 13.98591 7.331561 
1 1 1    9    4   21 o   35.584   3.6185   13.379   5.6497   57.788   4.5227 -44.40851 7.236925 
1 1 1    9    4   22 o   56.432   3.0873   51.892   4.0844   60.973   4.6306 -9.081429 6.174547 
1 1 1    9    4   23 o   25.684   4.5617   24.802   6.0874   26.565   6.7957 -1.763733 9.123485 
1 1 1    9    4   24 o   38.483   4.8140   38.483   4.8140  ?   ?       ?      ? 
1 1 1    9    4   25 o   81.070   4.4171   81.070   4.4171  ?   ?       ?      ? 
1 1 1    9    4   26 o   42.828   4.1711   18.220   6.9002   67.436   4.6880 -49.21613 8.342117 
1 1 1    9    4   27 o   19.187   4.8556   18.182   6.4907   20.192   7.2235 -2.010254 9.711248 
1 1 1    9    4   28 o   39.755   5.2100   41.446   4.6384   38.064   9.3306 3.381969 10.41997 
1 1 1    9    4   29 o   38.985   4.0330   17.420   6.6709   60.550   4.5342 -43.12962 8.066023 
1 1 1    9    4   30 o   37.132   4.3607   34.342   6.4025   39.922   5.9220 -5.580532 8.721304 
1 1 1    9    4   31 o   19.763   6.0563   17.763   7.8938   21.762   9.1872 -3.998327 12.11261 
1 1 1    9    4   32 o   14.894   4.6128   14.756   6.2325   15.032   6.8021 -0.2758713 9.225640 
1 1 1    9    4   33 o   27.448   4.7957   34.716   5.1002   20.179   8.1229 14.53737 9.591340 
1 1 1    9    5    0 o  170.199   4.8829  136.644   7.5778  203.754   6.1601 -67.10989 9.765781 
1 1 1    9    5    1 o   93.324   2.6679   91.987   3.8957   94.662   3.6462 -2.674873 5.335782 
1 1 1    9    5    2 o  168.148   4.4194  171.547   6.1625  164.749   6.3364 6.797775 8.838852 
1 1 1    9    5    3 o  243.436   9.5653  321.740   13.311  165.132   13.741 156.6083 19.13059 
1 1 1    9    5    4 o  262.772   11.863  262.772   11.863  ?   ?       ?      ? 
1 1 1    9    5    5 o  133.924   6.0711  133.924   6.0711  ?   ?       ?      ? 
1 1 1    9    5    6 o  356.112   16.993  356.112   16.993  ?   ?       ?      ? 
1 1 1    9    5    7 o  254.285   7.5983  241.452   9.7393  267.116   11.666 -25.66411 15.19666 
1 1 1    9    5    8 o  136.830   3.9797  140.102   5.6822  133.557   5.5735 6.545624 7.959355 
1 1 1    9    5    9 o  130.572   3.9841  137.910   5.3965  123.235   5.8627 14.67519 7.968256 
1 1 1    9    5   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   11 o   98.257   3.3743   87.522   5.1146  108.993   4.4029 -21.47029 6.748676 
1 1 1    9    5   12 o  183.643   5.2064  189.459   7.2539  177.828   7.4705 11.63058 10.41287 
1 1 1    9    5   13 o  171.230   6.9755  ?   ?   171.230   6.9755      ?      ? 
1 1 1    9    5   14 o  108.126   3.1310  105.811   4.3640  110.441   4.4908 -4.630226 6.261903 
1 1 1    9    5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   16 f  184.414   6.9180  ?   ?   184.414   6.9180      ?      ? 
1 1 1    9    5   17 o   24.296   3.0915   25.209   4.1972   23.383   4.5401 1.826773 6.183012 
1 1 1    9    5   18 o   77.658   4.9971   26.608   9.0867  128.708   4.1611 -102.1005 9.994124 
1 1 1    9    5   19 o   23.245   3.8350   24.293   5.1469   22.196   5.6866 2.097557 7.669960 
1 1 1    9    5   20 o  106.107   4.9176  106.107   4.9176  ?   ?       ?      ? 
1 1 1    9    5   21 o   81.793   5.9124   26.532   9.7003  137.055   6.7625 -110.5227 11.82486 
1 1 1    9    5   22 o   62.471   3.1436   66.419   3.7036   58.524   5.0805 7.894733 6.287112 
1 1 1    9    5   23 o   81.835   4.3707   81.835   4.3707  ?   ?       ?      ? 
1 1 1    9    5   24 o   53.085   3.9494   21.513   7.4046   84.658   2.7501 -63.14523 7.898832 
1 1 1    9    5   25 o   64.684   3.3834   63.583   4.0790   65.784   5.3992 -2.200233 6.766761 
1 1 1    9    5   26 o   27.930   4.4524   30.499   5.0609   25.361   7.3267 5.137863 8.904699 
1 1 1    9    5   27 o   48.504   4.5337   18.804   7.1891   78.205   5.5258 -59.40088 9.067390 
1 1 1    9    5   28 o   29.795   4.5605   30.363   5.9735   29.227   6.8927 1.136307 9.120960 
1 1 1    9    5   29 o   38.004   3.8200   39.339   4.7138   36.669   6.0126 2.670139 7.640082 
1 1 1    9    5   30 o   39.538   4.1821   17.791   6.9857   61.284   4.6000 -43.49321 8.364172 
1 1 1    9    5   31 o   23.675   5.3728   26.014   6.9941   21.336   8.1579 4.678352 10.74563 
1 1 1    9    5   32 o   15.736   4.7241   13.455   6.0467   18.017   7.2600 -4.562193 9.448281 
1 1 1    9    5   33 o   20.117   5.4764   22.938   8.2129   17.296   7.2466 5.642223 10.95285 
1 1 1    9    6    0 o   69.654   2.2397   54.495   3.4025   84.814   2.9135 -30.31877 4.479469 
1 1 1    9    6    1 o   72.491   2.2988   86.416   2.8937   58.566   3.5727 27.85020 4.597616 
1 1 1    9    6    2 o   45.215   1.8344   32.397   2.9645   58.033   2.1614 -25.63632 3.668803 
1 1 1    9    6    3 o  159.114   10.654   53.415   18.402  264.814   10.741 -211.3994 21.30724 
1 1 1    9    6    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6    5 o  120.553   3.4185  125.144   5.0161  115.962   4.6457 9.181732 6.836982 
1 1 1    9    6    6 o  402.444   13.939  439.408   21.224  365.481   18.075 73.92645 27.87789 
1 1 1    9    6    7 o  374.139   13.642  374.139   13.642  ?   ?       ?      ? 
1 1 1    9    6    8 o  231.771   9.2089  231.771   9.2089  ?   ?       ?      ? 
1 1 1    9    6    9 o   47.581   3.4035   14.489   5.8001   80.673   3.5629 -66.18444 6.806955 
1 1 1    9    6   10 o  104.741   6.7245  104.741   6.7245  ?   ?       ?      ? 
1 1 1    9    6   11 o  108.769   4.0756  108.403   5.5372  109.135   5.9816 -0.7317886 8.151128 
1 1 1    9    6   12 o   41.070   2.1173   38.578   3.0637   43.562   2.9233 -4.983833 4.234584 
1 1 1    9    6   13 o  238.790   6.3077  236.852   8.9704  240.728   8.8703 -3.875519 12.61548 
1 1 1    9    6   14 o  137.288   3.8232  136.400   5.3557  138.176   5.4575 -1.776276 7.646407 
1 1 1    9    6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6   17 o   82.397   2.6420   80.285   3.6342   84.510   3.8357 -4.224586 5.283956 
1 1 1    9    6   18 o   73.674   2.6430   72.133   3.4109   75.216   4.0383 -3.083313 5.286063 
1 1 1    9    6   19 o  137.190   4.2696  137.310   5.8802  137.070   6.1919 0.2395325 8.539121 
1 1 1    9    6   20 o   99.972   6.7584   39.130   11.417  160.814   7.2352 -121.6840 13.51686 
1 1 1    9    6   21 o   74.155   4.5581   74.155   4.5581  ?   ?       ?      ? 
1 1 1    9    6   22 o  195.712   6.8017  188.616   9.0827  202.809   10.127 -14.19371 13.60334 
1 1 1    9    6   23 o   80.192   3.4937   80.779   4.3555   79.605   5.4637 1.173981 6.987321 
1 1 1    9    6   24 o   14.839   6.1343   14.839   6.1343  ?   ?       ?      ? 
1 1 1    9    6   25 o   59.909   3.3625   38.575   6.0409   81.244   2.9552 -42.66872 6.725013 
1 1 1    9    6   26 o   53.921   3.2171   50.668   4.1328   57.174   4.9314 -6.505711 6.434240 
1 1 1    9    6   27 o   53.703   3.2570   53.663   3.7579   53.742   5.3208 -0.7826233E-01 6.514075 
1 1 1    9    6   28 o   25.315   3.9503   12.388   5.6481   38.243   5.5242 -25.85512 7.900502 
1 1 1    9    6   29 o   30.220   4.0890   15.051   6.4767   45.389   4.9931 -30.33797 8.177990 
1 1 1    9    6   30 o   52.351   3.3028   50.289   4.4479   54.412   4.8838 -4.122463 6.605681 
1 1 1    9    6   31 o   36.998   5.4421   34.752   5.7308   39.243   9.2533 -4.490589 10.88423 
1 1 1    9    6   32 f   20.570   5.8892   20.115   8.8093   21.026   7.8183 -0.9115505 11.77830 
1 1 1    9    6   33 o   15.665   4.5864   11.767   5.6022   19.563   7.2634 -7.795449 9.172882 
1 1 1    9    7    0 o  254.583   9.6232  194.733   12.587  314.433   14.560 -119.7000 19.24648 
1 1 1    9    7    1 o   83.017   3.7595   83.017   3.7595  ?   ?       ?      ? 
1 1 1    9    7    2 o   82.872   2.8050   72.433   4.2281   93.311   3.6872 -20.87821 5.609993 
1 1 1    9    7    3 o  107.221   5.1951  107.221   5.1951  ?   ?       ?      ? 
1 1 1    9    7    4 o  113.585   5.5881  ?   ?   113.585   5.5881      ?      ? 
1 1 1    9    7    5 o  343.563   13.561  257.022   18.855  430.105   19.496 -173.0834 27.12228 
1 1 1    9    7    6 o  386.089   19.475  386.089   19.475  ?   ?       ?      ? 
1 1 1    9    7    7 o  122.269   4.8866   77.658   8.0572  166.880   5.5316 -89.22247 9.773227 
1 1 1    9    7    8 o   42.235   2.8570  ?   ?    42.235   2.8570      ?      ? 
1 1 1    9    7    9 o  141.398   4.3348  144.858   5.7834  137.939   6.4585 6.919083 8.669518 
1 1 1    9    7   10 o   63.494   3.0661   63.494   3.0661  ?   ?       ?      ? 
1 1 1    9    7   11 o   25.855   3.9131   25.855   3.9131  ?   ?       ?      ? 
1 1 1    9    7   12 o   38.570   4.0915   38.570   4.0915  ?   ?       ?      ? 
1 1 1    9    7   13 o   11.970   4.7720   11.970   4.7720  ?   ?       ?      ? 
1 1 1    9    7   14 o   11.970   4.7848   11.970   4.7848  ?   ?       ?      ? 
1 1 1    9    7   15 o   60.855   4.1406   19.344   7.4401  102.367   3.6363 -83.02225 8.281218 
1 1 1    9    7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7   17 o   45.162   3.3965   15.355   5.9043   74.970   3.3590 -59.61491 6.792919 
1 1 1    9    7   18 o   45.173   3.6948   18.627   6.3722   71.718   3.7421 -53.09132 7.389699 
1 1 1    9    7   19 o   75.924   2.9301   73.684   4.8163   78.164   3.3384 -4.480873 5.860180 
1 1 1    9    7   20 o   94.085   3.3046   89.338   4.3662   98.831   4.9616 -9.492844 6.609170 
1 1 1    9    7   21 o   84.626   3.3393   83.434   4.2747   85.818   5.1313 -2.384331 6.678605 
1 1 1    9    7   22 o   90.323   4.3716   90.323   4.3716  ?   ?       ?      ? 
1 1 1    9    7   23 o   96.786   5.0185   96.786   5.0185  ?   ?       ?      ? 
1 1 1    9    7   24 o   21.904   4.9778   22.331   6.8656   21.478   7.2095 0.8527355 9.955560 
1 1 1    9    7   25 o   19.734   6.4876   19.734   6.4876  ?   ?       ?      ? 
1 1 1    9    7   26 o   21.334   6.3374   21.334   6.3374  ?   ?       ?      ? 
1 1 1    9    7   27 o   30.001   4.8045   28.308   6.7862   31.694   6.8029 -3.386595 9.608964 
1 1 1    9    7   28 o   39.972   3.5154   38.918   4.7683   41.026   5.1667 -2.108074 7.030762 
1 1 1    9    7   29 o   17.424   4.6563   20.602   6.8554   14.246   6.3032 6.356357 9.312686 
1 1 1    9    7   30 o   37.106   5.5974   35.702   9.6499   38.510   5.6746 -2.807720 11.19474 
1 1 1    9    7   31 o   17.070   4.7756   15.134   6.3226   19.006   7.1589 -3.872213 9.551189 
1 1 1    9    7   32 o   13.132   4.2413   11.815   5.4760   14.449   6.4783 -2.633533 8.482646 
1 1 1    9    7   33 o   24.400   5.2166   24.251   7.2649   24.548   7.4881 -0.2970467 10.43320 
1 1 1    9    7   34 o   16.219   4.8507   15.188   6.6548   17.251   7.0592 -2.063042 9.701484 
1 1 1    9    8    0 o  165.148   6.6560  105.566   11.018  224.731   7.4708 -119.1645 13.31197 
1 1 1    9    8    1 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8    2 o  359.759   12.923  340.672   18.116  378.845   18.435 -38.17334 25.84650 
1 1 1    9    8    3 o  246.221   9.3783  246.221   9.3783  ?   ?       ?      ? 
1 1 1    9    8    4 o  322.726   9.9517  379.176   14.679  266.277   13.441 112.8987 19.90339 
1 1 1    9    8    5 o  141.174   4.4269  174.260   5.6311  108.088   6.8323 66.17185 8.853827 
1 1 1    9    8    6 o  120.621   5.4241  ?   ?   120.621   5.4241      ?      ? 
1 1 1    9    8    7 o  166.901   4.8203  155.803   6.6215  178.000   7.0069 -22.19702 9.640568 
1 1 1    9    8    8 o  434.306   21.698  ?   ?   434.306   21.698      ?      ? 
1 1 1    9    8    9 o   40.234   3.1974   17.752   5.7089   62.715   2.8813 -44.96376 6.394794 
1 1 1    9    8   10 o   31.401   2.5207   35.129   3.1028   27.674   3.9734 7.454958 5.041322 
1 1 1    9    8   11 o  136.409   8.5900   49.800   15.590  223.018   7.2186 -173.2180 17.18010 
1 1 1    9    8   12 o   70.686   2.4936   69.836   3.1028   71.537   3.9046 -1.701340 4.987270 
1 1 1    9    8   13 o   50.996   2.4832   48.075   3.2303   53.917   3.7723 -5.842739 4.966373 
1 1 1    9    8   14 o  123.100   6.6258   62.472   11.407  183.728   6.7447 -121.2559 13.25170 
1 1 1    9    8   15 o  155.014   9.5958   44.042   17.645  265.986   7.5473 -221.9440 19.19153 
1 1 1    9    8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8   17 o   82.735   3.8669  ?   ?    82.735   3.8669      ?      ? 
1 1 1    9    8   18 o   75.870   2.5854   76.040   3.5134   75.700   3.7938 0.3404694 5.170771 
1 1 1    9    8   19 o  133.619   4.2602  134.096   5.8508  133.143   6.1939 0.9530945 8.520343 
1 1 1    9    8   20 o   43.731   2.7471   41.144   3.8823   46.318   3.8878 -5.174774 5.494290 
1 1 1    9    8   21 o  154.463   5.4139  153.391   7.2105  155.536   8.0778 -2.144775 10.82778 
1 1 1    9    8   22 o  134.271   5.4502  139.402   6.5097  129.141   8.7431 10.26152 10.90031 
1 1 1    9    8   23 o  121.119   4.7000  122.588   6.1129  119.651   7.1409 2.936958 9.399982 
1 1 1    9    8   24 o   77.962   3.4396   81.528   4.0409   74.396   5.5673 7.132072 6.879227 
1 1 1    9    8   25 o  124.806   5.4078  130.952   5.9870  118.660   9.0074 12.29159 10.81560 
1 1 1    9    8   26 o   51.312   4.4007   15.941   6.7831   86.682   5.6084 -70.74098 8.801389 
1 1 1    9    8   27 o   40.475   4.2119   15.981   6.8214   64.969   4.9426 -48.98808 8.423825 
1 1 1    9    8   28 o   14.962   4.4515   12.608   5.6610   17.316   6.8715 -4.707799 8.903049 
1 1 1    9    8   29 o   35.713   4.0222   16.794   6.5470   54.632   4.6744 -37.83747 8.044423 
1 1 1    9    8   30 o   40.671   4.1181   31.107   6.8683   50.236   4.5455 -19.12867 8.236198 
1 1 1    9    8   31 o   40.066   4.2849   35.271   6.7831   44.862   5.2375 -9.591248 8.569806 
1 1 1    9    8   32 o   17.238   4.8745   16.996   6.8003   17.480   6.9856 -0.4843464 9.749000 
1 1 1    9    8   33 o   22.461   5.3047   22.114   7.2954   22.808   7.7029 -0.6941833 10.60934 
1 1 1    9    8   34 o   14.562   4.4910   14.990   6.4813   14.135   6.2184 0.8551836 8.981995 
1 1 1    9    9    0 o   23.587   1.0455   21.969   1.4096   25.205   1.5444 -3.236649 2.090929 
1 1 1    9    9    1 o  290.655   10.083  290.655   10.083  ?   ?       ?      ? 
1 1 1    9    9    2 o  139.295   4.3832  111.256   6.7831  167.333   5.5534 -56.07748 8.766425 
1 1 1    9    9    3 o  199.718   5.7041  202.473   7.6528  196.962   8.4606 5.511032 11.40825 
1 1 1    9    9    4 o  307.158   10.008  309.047   10.770  305.269   16.871 3.778717 20.01509 
1 1 1    9    9    5 o   33.997   2.0313   44.063   2.5384   23.930   3.1720 20.13307 4.062659 
1 1 1    9    9    6 o   51.675   1.9629   56.721   2.9237   46.629   2.6200 10.09222 3.925894 
1 1 1    9    9    7 o  138.101   6.8907   77.088   10.431  199.114   9.0068 -122.0256 13.78130 
1 1 1    9    9    8 o  113.827   5.7642  ?   ?   113.827   5.7642      ?      ? 
1 1 1    9    9    9 o   84.628   5.2603   84.628   5.2603  ?   ?       ?      ? 
1 1 1    9    9   10 o  233.329   9.5635  233.329   9.5635  ?   ?       ?      ? 
1 1 1    9    9   11 o  182.277   5.7045  218.474   6.7461  146.081   9.2009 72.39247 11.40903 
1 1 1    9    9   12 o   20.721   3.1358   14.642   4.8301   26.799   4.0004 -12.15713 6.271597 
1 1 1    9    9   13 o   92.359   2.8357   93.761   4.0353   90.958   3.9850 2.803032 5.671333 
1 1 1    9    9   14 o  146.354   6.8095  146.354   6.8095  ?   ?       ?      ? 
1 1 1    9    9   15 o  127.494   7.9557   33.930   14.158  221.058   7.2608 -187.1277 15.91135 
1 1 1    9    9   16 o  106.458   4.5932  106.458   4.5932  ?   ?       ?      ? 
1 1 1    9    9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9   18 o   80.279   4.6978   40.117   7.7219  120.440   5.3526 -80.32222 9.395646 
1 1 1    9    9   19 o   49.436   3.7886   15.422   6.4130   83.449   4.0357 -68.02756 7.577171 
1 1 1    9    9   20 o   54.020   4.2735   25.286   7.1981   82.754   4.6085 -57.46741 8.546940 
1 1 1    9    9   21 o  295.103   14.978  295.103   14.978  ?   ?       ?      ? 
1 1 1    9    9   22 o  119.050   4.9384  122.012   6.0596  116.088   7.7994 5.923698 9.876719 
1 1 1    9    9   23 o  111.293   4.3651  114.893   4.8127  107.694   7.2839 7.199066 8.730233 
1 1 1    9    9   24 o   67.688   3.4768   69.715   4.4733   65.661   5.3237 4.054619 6.953588 
1 1 1    9    9   25 o  101.681   4.2776  102.869   5.2269  100.494   6.7729 2.375061 8.555245 
1 1 1    9    9   26 o   63.315   2.6331   61.018   4.0211   65.611   3.4004 -4.592850 5.266109 
1 1 1    9    9   27 o   87.447   3.6881   88.310   4.7774   86.584   5.6201 1.726326 7.376233 
1 1 1    9    9   28 o   37.744   3.6590   34.111   5.6455   41.378   4.6562 -7.266251 7.317922 
1 1 1    9    9   29 f   39.649   3.8553   43.112   4.9961   36.185   5.8731 6.926296 7.710641 
1 1 1    9    9   30 o   54.946   3.3635   61.301   4.3524   48.591   5.1294 12.71014 6.727098 
1 1 1    9    9   31 f   32.394   4.5519   36.059   5.6849   28.730   7.1106 7.329855 9.103788 
1 1 1    9    9   32 o   24.028   6.0747   22.535   9.3790   25.521   7.7228 -2.986376 12.14938 
1 1 1    9    9   33 o   13.844   4.3462   11.219   5.3642   16.470   6.8397 -5.250803 8.692351 
1 1 1    9    9   34 o   15.443   4.7182   15.760   6.6956   15.126   6.6493 0.6340008 9.436336 
1 1 1    9   10    0 o  244.843   7.1891  255.228   8.5441  234.458   11.564 20.77039 14.37810 
1 1 1    9   10    1 f   79.093   2.2323   80.599   2.5686   77.586   3.6517 3.012917 4.464626 
1 1 1    9   10    2 o  339.106   13.513  ?   ?   339.106   13.513      ?      ? 
1 1 1    9   10    3 o   81.926   3.3951   51.244   5.7557  112.608   3.6026 -61.36422 6.790168 
1 1 1    9   10    4 o  178.198   5.1778  184.237   7.0519  172.160   7.5834 12.07774 10.35559 
1 1 1    9   10    5 o  105.400   3.3290  107.623   4.5540  103.177   4.8570 4.445183 6.658043 
1 1 1    9   10    6 o   41.786   3.1072   41.786   3.1072  ?   ?       ?      ? 
1 1 1    9   10    7 o  273.570   10.229  273.570   10.229  ?   ?       ?      ? 
1 1 1    9   10    8 o   54.560   2.6587   41.707   3.6584   67.413   3.8588 -25.70563 5.317392 
1 1 1    9   10    9 o  100.374   6.4079   39.067   11.576  161.681   5.4983 -122.6134 12.81583 
1 1 1    9   10   10 o   55.713   4.6851   55.713   4.6851  ?   ?       ?      ? 
1 1 1    9   10   11 o  130.605   4.5039  123.050   6.2762  138.159   6.4615 -15.10872 9.007840 
1 1 1    9   10   12 o  111.833   3.4569  109.552   4.5323  114.115   5.2209 -4.562729 6.913748 
1 1 1    9   10   13 o   59.696   2.4780   60.308   3.1819   59.084   3.7998 1.224499 4.956098 
1 1 1    9   10   14 o   38.044   3.0224   21.082   5.3511   55.006   2.8114 -33.92413 6.044714 
1 1 1    9   10   15 o  107.581   4.0934  146.547   5.4991   68.614   6.0648 77.93343 8.186744 
1 1 1    9   10   16 o  185.148   7.0081  125.051   11.751  245.245   7.6398 -120.1939 14.01619 
1 1 1    9   10   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10   18 o   62.797   2.5160   60.418   3.5165   65.177   3.5993 -4.759132 5.031951 
1 1 1    9   10   19 o   90.906   3.5785   80.425   5.2638  101.387   4.8492 -20.96249 7.156967 
1 1 1    9   10   20 o   45.276   3.9415   18.241   6.7310   72.311   4.1031 -54.06938 7.883044 
1 1 1    9   10   21 o   31.267   4.2099   31.110   6.7461   31.424   5.0382 -0.3147202 8.419772 
1 1 1    9   10   22 o   29.743   3.8662   32.350   4.7357   27.136   6.1125 5.214352 7.732403 
1 1 1    9   10   23 o   83.273   4.1646   83.273   4.1646  ?   ?       ?      ? 
1 1 1    9   10   24 o  101.797   3.9670   97.078   5.1898  106.516   6.0013 -9.438202 7.934062 
1 1 1    9   10   25 o   34.005   4.0797   21.856   6.6655   46.155   4.7059 -24.29884 8.159334 
1 1 1    9   10   26 o   14.729   4.3509   15.138   6.1683   14.320   6.1378 0.8177080 8.701753 
1 1 1    9   10   27 o   22.220   4.5275   15.470   6.3845   28.969   6.4211 -13.49858 9.054978 
1 1 1    9   10   28 o   14.193   4.4047   13.493   5.9954   14.893   6.4544 -1.400723 8.809328 
1 1 1    9   10   29 f   37.164   4.1128   19.956   6.9224   54.372   4.4430 -34.41570 8.225563 
1 1 1    9   10   30 o   28.066   4.0491   15.653   6.4943   40.478   4.8379 -24.82493 8.098248 
1 1 1    9   10   31 o   39.826   4.0196   15.709   6.8495   63.943   4.2086 -48.23455 8.039190 
1 1 1    9   10   32 o   12.163   4.0506   12.194   5.7416   12.132   5.7153 0.6188011E-01 8.101243 
1 1 1    9   10   33 o   25.179   4.8541   14.129   6.2253   36.228   7.4495 -22.09916 9.708231 
1 1 1    9   10   34 o   16.172   4.8961   13.439   6.0876   18.905   7.6698 -5.466043 9.792108 
1 1 1    9   11    0 o   68.992   1.8181   64.727   2.2121   73.257   2.8860 -8.529892 3.636259 
1 1 1    9   11    1 o  168.051   4.0727  173.970   4.5722  162.131   6.7410 11.83890 8.145329 
1 1 1    9   11    2 o  270.494   8.0963  269.693   10.138  271.296   12.626 -1.603058 16.19265 
1 1 1    9   11    3 o  220.642   7.4895  211.973   8.5542  229.311   12.296 -17.33733 14.97907 
1 1 1    9   11    4 o  202.848   7.7957  202.848   7.7957  ?   ?       ?      ? 
1 1 1    9   11    5 o   70.429   2.2098   70.984   3.3043   69.873   2.9351 1.111542 4.419678 
1 1 1    9   11    6 o   59.165   2.8371   37.973   4.4715   80.357   3.4932 -42.38397 5.674289 
1 1 1    9   11    7 o  115.007   3.6929  127.608   4.7070  102.407   5.6916 25.20097 7.385843 
1 1 1    9   11    8 o  270.044   11.570  270.044   11.570  ?   ?       ?      ? 
1 1 1    9   11    9 o  235.869   9.2194  235.869   9.2194  ?   ?       ?      ? 
1 1 1    9   11   10 o   85.011   2.8460   84.958   3.5841   85.064   4.4220 -0.1058731 5.692058 
1 1 1    9   11   11 o   66.280   2.2880   63.371   3.1681   69.189   3.3020 -5.818237 4.576034 
1 1 1    9   11   12 o  282.982   7.5055  277.742   10.888  288.221   10.334 -10.47891 15.01096 
1 1 1    9   11   13 o  233.875   6.6106  237.226   8.6114  230.525   10.032 6.701599 13.22110 
1 1 1    9   11   14 o   33.722   2.9344   13.118   5.1648   54.326   2.7871 -41.20768 5.868813 
1 1 1    9   11   15 f   50.880   2.2357   45.851   3.1516   55.909   3.1718 -10.05780 4.471398 
1 1 1    9   11   16 o  116.981   3.8906  120.818   5.7179  113.144   5.2777 7.673241 7.781255 
1 1 1    9   11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11   18 o   90.495   4.9452  ?   ?    90.495   4.9452      ?      ? 
1 1 1    9   11   19 o   77.955   2.8668   76.232   3.7470   79.678   4.3398 -3.445107 5.733532 
1 1 1    9   11   20 o   75.645   5.4521   33.649   9.0318  117.641   6.1097 -83.99133 10.90417 
1 1 1    9   11   21 o  100.869   3.7684   97.815   4.8213  103.923   5.7928 -6.108109 7.536715 
1 1 1    9   11   22 o   73.944   3.0421   72.038   3.8698   75.849   4.6950 -3.810349 6.084285 
1 1 1    9   11   23 f   32.301   3.9076   28.887   5.7817   35.715   5.2581 -6.827536 7.815150 
1 1 1    9   11   24 o   49.065   4.5027   24.906   7.3317   73.224   5.2292 -48.31887 9.005405 
1 1 1    9   11   25 o   34.302   3.7391   13.048   5.7849   55.556   4.7390 -42.50805 7.478222 
1 1 1    9   11   26 o   23.997   5.0470   22.681   7.5887   25.312   6.6559 -2.631571 10.09408 
1 1 1    9   11   27 o   60.043   3.4640   61.591   4.1239   58.495   5.5669 3.096157 6.927988 
1 1 1    9   11   28 o   55.832   3.3012   53.049   4.6559   58.614   4.6814 -5.564468 6.602476 
1 1 1    9   11   29 o   27.929   4.8391   24.333   7.1184   31.526   6.5571 -7.192568 9.678193 
1 1 1    9   11   30 o   13.007   4.2082   12.693   5.7734   13.320   6.1240 -0.6268091 8.416374 
1 1 1    9   11   31 o   49.749   3.6283   45.917   5.5605   53.581   4.6625 -7.663670 7.256618 
1 1 1    9   11   32 o   19.238   5.6554   19.576   7.5379   18.901   8.4329 0.6750755 11.31083 
1 1 1    9   11   33 o   12.644   4.1923   13.399   6.1569   11.889   5.6915 1.509727 8.384566 
1 1 1    9   11   34 o   14.683   4.6680   12.800   6.0317   16.566   7.1261 -3.765572 9.336093 
1 1 1    9   12    0 o  221.431   5.5765  227.477   5.6770  215.384   9.6000 12.09328 11.15291 
1 1 1    9   12    1 o  246.339   6.2345  247.115   9.3660  245.564   8.2314 1.550919 12.46906 
1 1 1    9   12    2 o  264.570   6.6285  264.443   7.2812  264.698   11.078 -0.2554016 13.25693 
1 1 1    9   12    3 o  195.381   5.7898  190.465   5.8480  200.297   9.9945 -9.831970 11.57969 
1 1 1    9   12    4 o  208.013   5.7183  209.852   7.8580  206.174   8.3096 3.678177 11.43668 
1 1 1    9   12    5 o  375.719   13.386  371.989   18.556  379.450   19.299 -7.461639 26.77270 
1 1 1    9   12    6 o  211.170   8.7954  ?   ?   211.170   8.7954      ?      ? 
1 1 1    9   12    7 o   22.015   2.7935   25.238   3.5153   18.792   4.3424 6.446270 5.586952 
1 1 1    9   12    8 o  454.626   27.187  ?   ?   454.626   27.187      ?      ? 
1 1 1    9   12    9 o  174.153   5.4676  191.326   6.2616  156.981   8.9649 34.34505 10.93517 
1 1 1    9   12   10 o  141.146   4.4505  166.156   5.2474  116.136   7.1896 50.02013 8.900918 
1 1 1    9   12   11 o  109.585   3.6827  105.321   4.6721  113.848   5.6939 -8.526169 7.365371 
1 1 1    9   12   12 o  152.649   5.9937  152.649   5.9937  ?   ?       ?      ? 
1 1 1    9   12   13 o  144.358   4.7584  145.978   6.3304  142.738   7.1060 3.239304 9.516836 
1 1 1    9   12   14 o  107.532   3.2391  109.188   4.3998  105.876   4.7550 3.311363 6.478284 
1 1 1    9   12   15 o   34.704   2.5338   34.368   3.9011   35.040   3.2345 -0.6719093 5.067595 
1 1 1    9   12   16 o   87.814   5.4818   39.374   9.5361  136.254   5.4094 -96.87955 10.96354 
1 1 1    9   12   17 o   47.538   3.4672   47.538   3.4672  ?   ?       ?      ? 
1 1 1    9   12   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12   19 o   76.717   3.0481   72.973   3.8904   80.461   4.6936 -7.488052 6.096266 
1 1 1    9   12   20 o   87.420   6.1399   28.762   10.561  146.077   6.2661 -117.3146 12.27984 
1 1 1    9   12   21 o   60.750   2.9833   59.316   3.7915   62.184   4.6070 -2.867306 5.966600 
1 1 1    9   12   22 o   64.518   3.0784   60.189   3.8999   68.847   4.7641 -8.657932 6.156753 
1 1 1    9   12   23 o   25.145   3.7135   12.007   5.4542   38.283   5.0411 -26.27663 7.427037 
1 1 1    9   12   24 o  112.525   6.1364  112.525   6.1364  ?   ?       ?      ? 
1 1 1    9   12   25 o   59.302   3.1302   60.413   3.8987   58.191   4.8981 2.222538 6.260314 
1 1 1    9   12   26 o   49.730   3.4248   39.681   4.6696   59.778   5.0111 -20.09700 6.849541 
1 1 1    9   12   27 o   18.221   4.9435   16.899   6.6080   19.543   7.3544 -2.644142 9.887015 
1 1 1    9   12   28 o   20.277   4.7366   15.748   6.2974   24.807   7.0771 -9.059152 9.473242 
1 1 1    9   12   29 o   17.435   4.7641   15.853   6.3612   19.016   7.0939 -3.162830 9.528275 
1 1 1    9   12   30 o   28.644   5.6060   28.585   8.3577   28.703   7.4737 -0.1177082 11.21193 
1 1 1    9   12   31 o   17.884   5.2944   18.260   6.9586   17.508   7.9813 0.7526875 10.58880 
1 1 1    9   12   32 o   65.756   3.6361   67.301   4.9962   64.211   5.2843 3.089432 7.272295 
1 1 1    9   12   33 o   57.025   5.2918   55.376   7.9283   58.674   7.0109 -3.298260 10.58351 
1 1 1    9   12   34 o   30.985   5.9601   31.212   8.5122   30.759   8.3448 0.4529495 11.92027 
1 1 1    9   13    0 o  185.801   5.3795  185.801   5.3795  ?   ?       ?      ? 
1 1 1    9   13    1 o  179.668   3.9902  174.676   4.8960  184.660   6.3021 -9.983398 7.980437 
1 1 1    9   13    2 o  111.996   2.9422  112.203   3.1376  111.789   4.9780 0.4140396 5.884356 
1 1 1    9   13    3 o  346.200   7.5960  339.829   9.0187  352.571   12.225 -12.74170 15.19203 
1 1 1    9   13    4 o  146.602   3.8004  158.683   4.0783  134.520   6.4140 24.16339 7.600807 
1 1 1    9   13    5 o  150.497   4.8474  124.934   7.1165  176.061   6.5837 -51.12745 9.694819 
1 1 1    9   13    6 o   66.434   2.3699   68.961   3.1245   63.908   3.5643 5.052944 4.739882 
1 1 1    9   13    7 o  117.421   3.8470  132.480   4.2651  102.363   6.4037 30.11697 7.694084 
1 1 1    9   13    8 o  109.636   7.3904   44.959   12.841  174.312   7.3190 -129.3531 14.78076 
1 1 1    9   13    9 o  104.925   4.1407  111.889   5.0913   97.961   6.5314 13.92806 8.281327 
1 1 1    9   13   10 o  135.772   5.7699   85.213   9.2929  186.331   6.8418 -101.1185 11.53987 
1 1 1    9   13   11 o   66.471   4.7348   20.149   8.0329  112.794   5.0147 -92.64451 9.469689 
1 1 1    9   13   12 o  224.915   6.4487  228.746   8.1692  221.085   9.9803 7.660645 12.89737 
1 1 1    9   13   13 o   86.701   3.1351   92.628   4.1734   80.773   4.6796 11.85499 6.270247 
1 1 1    9   13   14 o   42.183   3.3010   13.181   5.6127   71.185   3.4761 -58.00436 6.601907 
1 1 1    9   13   15 o   55.877   4.0906   21.879   7.2290   89.874   3.8307 -67.99535 8.181219 
1 1 1    9   13   16 o  141.564   4.8466  128.061   6.6089  155.066   7.0910 -27.00528 9.693291 
1 1 1    9   13   17 o  116.887   3.6827  115.108   4.9285  118.665   5.4736 -3.557159 7.365458 
1 1 1    9   13   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13   19 o   78.645   2.8197   90.208   3.3484   67.082   4.5378 23.12590 5.639428 
1 1 1    9   13   20 o   60.968   4.7333   19.678   7.7715  102.259   5.4056 -82.58157 9.466553 
1 1 1    9   13   21 o   43.625   3.0017   44.705   3.8033   42.545   4.6451 2.160229 6.003499 
1 1 1    9   13   22 o   62.703   5.0707   22.794   8.2349  102.612   5.9190 -79.81763 10.14145 
1 1 1    9   13   23 o   62.353   3.0561   62.857   3.7518   61.849   4.8253 1.008362 6.112247 
1 1 1    9   13   24 o   67.769   3.4410   65.421   4.1934   70.116   5.4569 -4.694679 6.882057 
1 1 1    9   13   25 o   45.454   4.3655   16.759   6.7259   74.149   5.5672 -57.39049 8.731082 
1 1 1    9   13   26 o   16.653   4.6405   18.000   6.6816   15.306   6.4415 2.694373 9.281001 
1 1 1    9   13   27 o   18.896   4.8114   18.192   6.5661   19.601   7.0345 -1.409510 9.622791 
1 1 1    9   13   28 o   33.683   4.2115   30.227   6.4436   37.139   5.4246 -6.911968 8.422956 
1 1 1    9   13   29 o   15.379   4.3427   11.163   5.2182   19.595   6.9431 -8.432207 8.685377 
1 1 1    9   13   30 o   23.798   4.7675   17.443   6.7468   30.152   6.7378 -12.70843 9.535040 
1 1 1    9   13   31 o   17.075   4.8631   17.279   6.8372   16.870   6.9176 0.4087620 9.726282 
1 1 1    9   13   32 o   46.964   3.8723   45.248   5.6480   48.679   5.2991 -3.430492 7.744699 
1 1 1    9   13   33 o   59.215   6.1336   54.052   10.530   64.378   6.2938 -10.32610 12.26724 
1 1 1    9   13   34 o   21.042   5.5249   22.979   7.9841   19.106   7.6390 3.873390 11.04988 
1 1 1    9   14    0 o   67.808   2.0332   67.808   2.0332  ?   ?       ?      ? 
1 1 1    9   14    1 o   67.908   1.8430   66.067   2.0750   69.749   3.0463 -3.682068 3.685913 
1 1 1    9   14    2 o  165.207   4.4522  187.590   4.3053  142.823   7.7943 44.76700 8.904369 
1 1 1    9   14    3 o  322.927   8.9098  344.692   8.3796  301.163   15.726 43.52872 17.81954 
1 1 1    9   14    4 o  216.411   4.9356  211.816   5.9155  221.007   7.9025 -9.190201 9.871291 
1 1 1    9   14    5 o  296.200   9.2522  297.987   9.2949  294.414   16.001 3.572632 18.50450 
1 1 1    9   14    6 o  209.774   5.6135  222.615   7.1403  196.932   8.6639 25.68315 11.22704 
1 1 1    9   14    7 o  255.304   8.6451  277.253   10.649  233.355   13.622 43.89812 17.29030 
1 1 1    9   14    8 o  138.785   4.1743  133.888   5.6199  143.682   6.1739 -9.793350 8.348690 
1 1 1    9   14    9 o   35.962   2.2293   37.084   3.1063   34.841   3.1986 2.243210 4.458694 
1 1 1    9   14   10 o  215.138   5.9443  213.830   7.9943  216.445   8.7995 -2.614929 11.88867 
1 1 1    9   14   11 o   59.356   2.6293   43.435   4.1035   75.278   3.2885 -31.84313 5.258606 
1 1 1    9   14   12 o   85.343   5.6616   35.526   9.8973  135.160   5.5009 -99.63461 11.32329 
1 1 1    9   14   13 o   60.274   4.0432   23.918   7.4667   96.631   3.1046 -72.71285 8.086414 
1 1 1    9   14   14 o   51.510   3.6593   17.115   6.6487   85.904   3.0590 -68.78894 7.318647 
1 1 1    9   14   15 o   62.040   3.8347   31.992   6.7537   92.089   3.6341 -60.09766 7.669347 
1 1 1    9   14   16 o   15.624   3.8213   16.366   5.3967   14.881   5.4116 1.484552 7.642618 
1 1 1    9   14   17 o   72.216   3.2992   93.364   4.0548   51.068   5.2055 42.29637 6.598422 
1 1 1    9   14   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   14   19 o  121.097   6.7786  ?   ?   121.097   6.7786      ?      ? 
1 1 1    9   14   20 o   54.582   2.7532   52.898   3.5887   56.266   4.1763 -3.368122 5.506423 
1 1 1    9   14   21 o   31.420   3.5859   17.988   6.2673   44.852   3.4865 -26.86348 7.171842 
1 1 1    9   14   22 o   75.032   3.0826   75.389   4.0680   74.676   4.6327 0.7131882 6.165261 
1 1 1    9   14   23 o   85.383   3.2956   66.526   5.5730  104.240   3.5193 -37.71400 6.591216 
1 1 1    9   14   24 o   36.655   4.0671   17.785   6.7349   55.524   4.5614 -37.73969 8.134198 
1 1 1    9   14   25 o  101.307   4.0901   98.918   5.1498  103.696   6.3556 -4.778114 8.180125 
1 1 1    9   14   26 o   34.830   5.0863   22.823   6.9565   46.836   7.4221 -24.01249 10.17251 
1 1 1    9   14   27 o   19.206   4.8148   14.788   6.1964   23.624   7.3710 -8.835120 9.629521 
1 1 1    9   14   28 o   46.701   3.3242   46.019   4.4453   47.383   4.9437 -1.363251 6.648398 
1 1 1    9   14   29 o   60.471   3.1589   57.954   4.3955   62.988   4.5381 -5.033703 6.317866 
1 1 1    9   14   30 o   16.534   4.8438   12.068   5.6408   20.999   7.8761 -8.930875 9.687690 
1 1 1    9   14   31 o   22.120   4.7353   14.759   6.3733   29.481   7.0053 -14.72225 9.470644 
1 1 1    9   14   32 o   15.420   4.6526   13.567   6.1289   17.274   7.0017 -3.706793 9.305243 
1 1 1    9   14   33 o   20.256   5.2281   22.207   7.5455   18.306   7.2388 3.901384 10.45629 
1 1 1    9   14   34 o   27.890   6.0003   33.670   8.3729   22.110   8.5972 11.56054 12.00066 
1 1 1    9   15    0 o   84.712   2.3656   84.712   2.3656  ?   ?       ?      ? 
1 1 1    9   15    1 o   63.172   2.0717   63.172   2.0717  ?   ?       ?      ? 
1 1 1    9   15    2 o   81.642   2.0516   76.659   2.6468   86.625   3.1352 -9.965736 4.103108 
1 1 1    9   15    3 o  113.896   3.6477  117.705   5.4021  110.087   4.9030 7.618355 7.295382 
1 1 1    9   15    4 o  106.576   3.0652  104.751   4.7522  108.402   3.8728 -3.650993 6.130434 
1 1 1    9   15    5 o   96.169   2.6883   95.157   3.0856   97.181   4.4029 -2.023727 5.376513 
1 1 1    9   15    6 o   34.882   1.9241   38.420   2.1480   31.343   3.1930 7.076836 3.848295 
1 1 1    9   15    7 o   41.073   1.9941   39.143   3.0350   43.003   2.5873 -3.860153 3.988158 
1 1 1    9   15    8 o  101.101   2.9896   93.434   4.2936  108.767   4.1611 -15.33224 5.979111 
1 1 1    9   15    9 o   65.032   2.3618   67.348   2.8935   62.717   3.7336 4.630680 4.723523 
1 1 1    9   15   10 o  132.548   4.2387  136.019   5.1267  129.076   6.7517 6.942612 8.477487 
1 1 1    9   15   11 o  115.964   4.0268   86.970   6.4314  144.957   4.8473 -57.98678 8.053536 
1 1 1    9   15   12 o  127.098   8.3998   47.479   15.464  206.717   6.5653 -159.2375 16.79959 
1 1 1    9   15   13 o   10.329   3.1580   8.8971   4.1285   11.760   4.7798 -2.863075 6.315945 
1 1 1    9   15   14 o   67.134   4.6057   21.190   8.2747  113.077   4.0472 -91.88722 9.211461 
1 1 1    9   15   15 o   88.076   5.8039   27.360   10.684  148.792   4.5378 -121.4312 11.60787 
1 1 1    9   15   16 o   29.474   3.2327   14.048   5.5215   44.899   3.3638 -30.85120 6.465435 
1 1 1    9   15   17 o   61.762   2.7805   59.451   3.7332   64.072   4.1218 -4.620686 5.561087 
1 1 1    9   15   18 o   85.892   4.3897   85.892   4.3897  ?   ?       ?      ? 
1 1 1    9   15   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   15   20 o  119.387   4.5078  109.224   5.6936  129.551   6.9903 -20.32715 9.015624 
1 1 1    9   15   21 o   96.444   5.1106   96.444   5.1106  ?   ?       ?      ? 
1 1 1    9   15   22 o   94.931   4.9329   67.463   7.0025  122.400   6.9497 -54.93721 9.865745 
1 1 1    9   15   23 o  103.099   5.5602  103.099   5.5602  ?   ?       ?      ? 
1 1 1    9   15   24 o   86.768   3.9816   76.363   5.0534   97.173   6.1544 -20.80979 7.963258 
1 1 1    9   15   25 o   27.927   4.3277   15.444   6.4268   40.410   5.7975 -24.96622 8.655307 
1 1 1    9   15   26 o   31.651   4.2061   28.566   6.3166   34.735   5.5558 -6.168728 8.412250 
1 1 1    9   15   27 o   22.741   4.4972   13.995   6.1839   31.487   6.5314 -17.49254 8.994418 
1 1 1    9   15   28 f   14.430   4.4286   12.286   5.7717   16.573   6.7185 -4.286800 8.857259 
1 1 1    9   15   29 o   61.202   3.5115   64.544   5.0754   57.860   4.8542 6.684025 7.023036 
1 1 1    9   15   30 o   27.651   5.2628   23.229   7.5419   32.074   7.3423 -8.845810 10.52565 
1 1 1    9   15   31 o   21.125   5.0852   16.240   6.6977   26.009   7.6536 -9.768736 10.17040 
1 1 1    9   15   32 o   13.601   4.3245   12.022   5.6501   15.179   6.5483 -3.156384 8.648944 
1 1 1    9   15   33 o   19.805   5.8556   19.946   9.0472   19.665   7.4364 0.2804718 11.71115 
1 1 1    9   15   34 o   16.567   4.9286   16.446   6.9241   16.687   7.0159 -0.2407951 9.857278 
1 1 1    9   16    0 o  124.371   3.4685  125.805   3.6248  122.937   5.9145 2.868301 6.936911 
1 1 1    9   16    1 o  158.593   4.5027  158.593   4.5027  ?   ?       ?      ? 
1 1 1    9   16    2 o   83.691   2.5231   90.083   2.4335   77.299   4.4207 12.78364 5.046225 
1 1 1    9   16    3 o   56.097   1.6064   54.417   2.0030   57.777   2.5120 -3.360157 3.212823 
1 1 1    9   16    4 o   65.216   1.9140   66.457   2.1221   63.975   3.1860 2.481899 3.828081 
1 1 1    9   16    5 o  233.277   5.7772  233.836   6.5565  232.717   9.5140 1.118637 11.55443 
1 1 1    9   16    6 o  106.769   2.7730  106.985   3.1331  106.553   4.5763 0.4326630 5.546056 
1 1 1    9   16    7 o  119.048   2.9739  117.498   3.4372  120.598   4.8541 -3.099907 5.947762 
1 1 1    9   16    8 o   44.274   1.9234   45.225   2.0433   43.323   3.2592 1.901634 3.846785 
1 1 1    9   16    9 f   85.991   2.5719   85.329   3.4116   86.653   3.8497 -1.323425 5.143841 
1 1 1    9   16   10 f  114.106   3.9368   95.698   5.7473  132.514   5.3815 -36.81570 7.873542 
1 1 1    9   16   11 o   52.000   2.2146   57.907   3.0840   46.093   3.1791 11.81355 4.429185 
1 1 1    9   16   12 o   50.067   2.0753   49.124   3.0684   51.010   2.7950 -1.885174 4.150559 
1 1 1    9   16   13 o  102.664   3.0444  103.851   4.1590  101.477   4.4470 2.374710 6.088757 
1 1 1    9   16   14 o   67.502   2.4049   67.259   3.3905   67.745   3.4116 -0.4863663 4.809860 
1 1 1    9   16   15 o   60.533   2.4453   61.249   3.3351   59.818   3.5769 1.431080 4.890513 
1 1 1    9   16   16 o  160.685   5.5880  157.121   7.9483  164.248   7.8567 -7.126785 11.17603 
1 1 1    9   16   17 o  153.645   11.229   44.946   18.581  262.344   12.614 -217.3978 22.45829 
1 1 1    9   16   18 f   16.629   3.8970   10.382   4.7628   22.877   6.1696 -12.49478 7.794065 
1 1 1    9   16   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   16   20 o   78.458   3.4335   77.867   4.5883   79.049   5.1091 -1.182167 6.866940 
1 1 1    9   16   21 o   34.090   3.7020   26.763   5.5409   41.417   4.9111 -14.65487 7.404069 
1 1 1    9   16   22 o  120.028   4.3921  116.313   5.6506  123.743   6.7254 -7.429741 8.784114 
1 1 1    9   16   23 o   93.024   7.0474   33.202   11.759  152.846   7.7707 -119.6438 14.09484 
1 1 1    9   16   24 o   70.400   2.5013   84.047   3.6100   56.752   3.4633 27.29553 5.002644 
1 1 1    9   16   25 o   40.513   4.2674   20.923   6.9342   60.102   4.9759 -39.17953 8.534803 
1 1 1    9   16   26 o   34.833   4.0342   13.406   6.1043   56.261   5.2760 -42.85548 8.068396 
1 1 1    9   16   27 o   43.651   3.6887   45.931   5.1064   41.371   5.3246 4.559834 7.377398 
1 1 1    9   16   28 o   15.904   4.7777   14.135   6.3119   17.673   7.1739 -3.538055 9.555369 
1 1 1    9   16   29 o   45.366   4.9964   43.988   8.9335   46.744   4.4775 -2.756115 9.992741 
1 1 1    9   16   30 o   24.478   4.9708   29.382   6.9682   19.574   7.0908 9.808271 9.941620 
1 1 1    9   16   31 o   31.160   6.2557   23.842   8.0989   38.477   9.5365 -14.63535 12.51146 
1 1 1    9   16   32 o   19.516   5.0873   15.516   6.5969   23.517   7.7462 -8.000688 10.17462 
1 1 1    9   16   33 o   24.949   6.0723   26.686   9.1436   23.213   7.9928 3.472979 12.14452 
1 1 1    9   16   34 o   14.361   4.5130   14.521   6.3362   14.202   6.4282 0.3192987 9.026030 
1 1 1    9   17    0 o   85.413   2.3754   86.067   2.5006   84.759   4.0394 1.307907 4.750780 
1 1 1    9   17    1 o   96.649   2.6959   96.649   2.6959  ?   ?       ?      ? 
1 1 1    9   17    2 o  178.279   4.6015  178.279   4.6015  ?   ?       ?      ? 
1 1 1    9   17    3 o  109.811   3.0648  120.021   3.0862   99.600   5.2959 20.42079 6.129584 
1 1 1    9   17    4 o  109.125   3.1284   99.490   3.7827  118.760   4.9839 -19.26988 6.256873 
1 1 1    9   17    5 o   74.507   1.8782   73.241   2.1435   75.772   3.0849 -2.531044 3.756440 
1 1 1    9   17    6 o  107.350   3.0339  103.998   4.3960  110.702   4.1827 -6.703362 6.067894 
1 1 1    9   17    7 o  183.929   4.7163  189.614   5.3584  178.245   7.7628 11.36917 9.432589 
1 1 1    9   17    8 o   52.474   1.8648   47.770   2.4197   57.179   2.8382 -9.409393 3.729677 
1 1 1    9   17    9 o   43.605   1.7550   44.364   2.1237   42.846   2.7947 1.518475 3.510083 
1 1 1    9   17   10 o   79.588   2.6224   78.827   3.2986   80.348   4.0777 -1.521049 5.244782 
1 1 1    9   17   11 f   75.728   2.4959   71.316   3.6331   80.140   3.4232 -8.823761 4.991765 
1 1 1    9   17   12 o   34.526   2.9411   22.454   5.0938   46.598   2.9417 -24.14373 5.882178 
1 1 1    9   17   13 o   41.862   3.4975   16.802   6.2336   66.923   3.1737 -50.12080 6.995011 
1 1 1    9   17   14 o   20.555   5.4770   20.555   5.4770  ?   ?       ?      ? 
1 1 1    9   17   15 o   54.587   3.8808   26.717   6.8971   82.457   3.5598 -55.74072 7.761623 
1 1 1    9   17   16 o  117.029   5.0518   89.627   7.3662  144.432   6.9154 -54.80479 10.10368 
1 1 1    9   17   17 o  121.120   4.3687  113.203   5.6544  129.037   6.6611 -15.83409 8.737406 
1 1 1    9   17   18 o   94.515   3.3744   93.740   4.2731   95.291   5.2236 -1.551369 6.748712 
1 1 1    9   17   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   17   20 o   18.282   6.5785  ?   ?    18.282   6.5785      ?      ? 
1 1 1    9   17   21 o   35.789   3.5042   34.153   4.7111   37.426   5.1889 -3.272842 7.008463 
1 1 1    9   17   22 o   18.117   4.2376   10.337   4.8793   25.897   6.9297 -15.55991 8.475183 
1 1 1    9   17   23 o   57.238   2.9957   55.723   3.9666   58.752   4.4903 -3.028934 5.991349 
1 1 1    9   17   24 o   27.705   4.0332   16.582   6.4172   38.828   4.8876 -22.24626 8.066497 
1 1 1    9   17   25 o   24.623   4.7705   25.509   6.5024   23.737   6.9821 1.772108 9.541026 
1 1 1    9   17   26 o   39.715   4.2319   19.858   7.1528   59.572   4.5248 -39.71382 8.463778 
1 1 1    9   17   27 o   63.968   3.1177   63.305   4.3076   64.631   4.5082 -1.326107 6.235371 
1 1 1    9   17   28 o   24.159   4.9237   20.326   7.2943   27.992   6.6154 -7.666281 9.847386 
1 1 1    9   17   29 o   32.645   3.7300   13.573   6.1932   51.716   4.1587 -38.14233 7.459985 
1 1 1    9   17   30 o   22.919   5.1220   21.131   7.4670   24.706   7.0130 -3.574795 10.24395 
1 1 1    9   17   31 o   37.038   4.5350   19.674   7.6157   54.402   4.9262 -34.72733 9.070043 
1 1 1    9   17   32 o   14.892   4.4655   12.339   5.8715   17.446   6.7298 -5.107020 8.931082 
1 1 1    9   17   33 o   14.084   4.3688   11.815   5.5150   16.354   6.7773 -4.538836 8.737694 
1 1 1    9   18    0 o  102.877   2.4625  105.345   2.6753  100.408   4.1350 4.936531 4.924982 
1 1 1    9   18    1 o   89.557   2.3786   83.726   2.7781   95.388   3.8618 -11.66190 4.757205 
1 1 1    9   18    2 o   43.541   1.9648   43.541   1.9648  ?   ?       ?      ? 
1 1 1    9   18    3 o   22.058   2.2630   22.058   2.2630  ?   ?       ?      ? 
1 1 1    9   18    4 o   42.406   1.6251   40.559   2.1121   44.252   2.4705 -3.692917 3.250246 
1 1 1    9   18    5 o  138.607   3.6574  136.091   4.3855  141.123   5.8545 -5.032211 7.314895 
1 1 1    9   18    6 o   90.864   2.3925   90.273   2.6988   91.454   3.9512 -1.180717 4.784907 
1 1 1    9   18    7 o  132.362   3.5555  138.982   3.8924  125.743   5.9510 13.23866 7.110902 
1 1 1    9   18    8 o   51.142   2.0222   47.151   2.4181   55.134   3.2420 -7.982521 4.044475 
1 1 1    9   18    9 o   69.981   1.9963   70.251   2.3234   69.711   3.2470 0.5391464 3.992646 
1 1 1    9   18   10 o  205.308   5.2518  203.006   5.8782  207.611   8.7047 -4.605026 10.50356 
1 1 1    9   18   11 o   83.635   2.4424   82.894   2.5680   84.376   4.1553 -1.482590 4.884813 
1 1 1    9   18   12 o   57.771   2.3533   52.492   3.4917   63.051   3.1559 -10.55870 4.706539 
1 1 1    9   18   13 o   63.555   2.7187   55.914   3.8219   71.196   3.8675 -15.28178 5.437331 
1 1 1    9   18   14 o   98.360   3.7499   95.545   4.5291  101.174   5.9778 -5.628517 7.499787 
1 1 1    9   18   15 o   74.975   3.0599   71.527   4.3995   78.424   4.2539 -6.896919 6.119792 
1 1 1    9   18   16 o   62.556   2.9284   67.516   3.7870   57.596   4.4678 9.919930 5.856786 
1 1 1    9   18   17 o  106.579   3.8419  105.146   5.1823  108.012   5.6732 -2.866875 7.683898 
1 1 1    9   18   18 o   27.146   3.8816   26.314   5.3620   27.979   5.6138 -1.664223 7.763120 
1 1 1    9   18   19 o   25.094   6.1749   25.094   6.1749  ?   ?       ?      ? 
1 1 1    9   18   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   18   21 o   60.676   2.9644   57.268   4.0458   64.084   4.3337 -6.815891 5.928732 
1 1 1    9   18   22 o   22.341   4.3400   15.434   6.1536   29.247   6.1216 -13.81372 8.679907 
1 1 1    9   18   23 o   56.449   3.2714   59.179   3.9575   53.719   5.2103 5.460140 6.542889 
1 1 1    9   18   24 o   20.315   4.2217   13.367   5.8097   27.264   6.1268 -13.89696 8.443371 
1 1 1    9   18   25 f   15.920   4.6347   14.800   6.1578   17.040   6.9286 -2.240195 9.269466 
1 1 1    9   18   26 o   25.149   4.5553   15.827   6.4456   34.470   6.4388 -18.64250 9.110607 
1 1 1    9   18   27 o   59.748   3.1612   59.513   4.3766   59.983   4.5627 -0.4704285 6.322360 
1 1 1    9   18   28 o   34.591   3.7788   13.899   6.1694   55.283   4.3653 -41.38469 7.557564 
1 1 1    9   18   29 o   59.822   4.8346  ?   ?    59.822   4.8346      ?      ? 
1 1 1    9   18   30 o   44.729   4.1646   44.510   5.7015   44.947   6.0718 -0.4369011 8.329118 
1 1 1    9   18   31 o   15.192   4.7986   15.018   6.7940   15.366   6.7785 -0.3479481 9.597222 
1 1 1    9   18   32 o   14.269   4.5253   13.646   6.3188   14.892   6.4796 -1.245967 9.050502 
1 1 1    9   18   33 o   17.847   5.2318   18.230   7.5113   17.464   7.2848 0.7659359 10.46366 
1 1 1    9   19    0 o   41.807   1.8179   40.377   2.1907   43.238   2.9018 -2.861290 3.635897 
1 1 1    9   19    1 o   66.301   1.9337   64.416   2.2651   68.186   3.1347 -3.769875 3.867458 
1 1 1    9   19    2 o   95.022   2.8851   95.022   2.8851  ?   ?       ?      ? 
1 1 1    9   19    3 o   44.157   2.0812   44.157   2.0812  ?   ?       ?      ? 
1 1 1    9   19    4 o   98.156   3.0421   98.156   3.0421  ?   ?       ?      ? 
1 1 1    9   19    5 f   38.846   1.6689   41.121   1.9674   36.570   2.6964 4.550110 3.337864 
1 1 1    9   19    6 o  140.654   3.2176  137.778   3.9489  143.531   5.0812 -5.752533 6.435254 
1 1 1    9   19    7 o   37.861   1.6879   31.934   2.2958   43.788   2.4749 -11.85438 3.375768 
1 1 1    9   19    8 o   31.941   2.2039   36.552   2.2693   27.329   3.7788 9.222672 4.407897 
1 1 1    9   19    9 o  145.085   3.6164  141.116   4.1496  149.054   5.9240 -7.938080 7.232751 
1 1 1    9   19   10 o  144.768   3.6668  142.859   4.1300  146.678   6.0601 -3.818939 7.333605 
1 1 1    9   19   11 o   43.500   1.9708   40.526   2.4443   46.474   3.0923 -5.948254 3.941655 
1 1 1    9   19   12 f   79.248   2.5485   75.922   2.8880   82.575   4.1999 -6.653358 5.097035 
1 1 1    9   19   13 o   27.512   3.2688   24.642   5.1439   30.381   4.0350 -5.739382 6.537686 
1 1 1    9   19   14 f   87.422   3.2165   82.227   4.3154   92.618   4.7708 -10.39056 6.432957 
1 1 1    9   19   15 o   31.763   3.2196   30.215   4.7471   33.311   4.3506 -3.095356 6.439185 
1 1 1    9   19   16 o   86.859   3.3793   90.142   4.3511   83.575   5.1717 6.567146 6.758607 
1 1 1    9   19   17 o  121.211   4.4050  118.407   5.8399  124.015   6.5963 -5.608185 8.809991 
1 1 1    9   19   18 o  180.083   6.2510  179.829   7.6298  180.337   9.9038 -0.5084991 12.50200 
1 1 1    9   19   19 o   16.109   4.2074   11.699   5.3426   20.520   6.5013 -8.821112 8.414878 
1 1 1    9   19   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   19   21 o   51.768   2.9129   54.094   3.7241   49.442   4.4801 4.651440 5.825871 
1 1 1    9   19   22 o   17.995   4.3252   15.078   6.0312   20.912   6.2012 -5.834215 8.650471 
1 1 1    9   19   23 o   99.263   3.8947   96.786   4.5579  101.741   6.3167 -4.955147 7.789408 
1 1 1    9   19   24 o   53.819   4.5635   19.506   7.7145   88.131   4.8773 -68.62538 9.126979 
1 1 1    9   19   25 o   28.551   4.3047   23.026   6.5205   34.076   5.6217 -11.04951 8.609306 
1 1 1    9   19   26 o   20.065   4.4754   13.542   6.0425   26.588   6.6034 -13.04622 8.950781 
1 1 1    9   19   27 f   49.989   3.1259   52.187   4.0379   47.792   4.7730 4.394459 6.251893 
1 1 1    9   19   28 o   33.602   4.1696   16.778   6.9381   50.427   4.6266 -33.64854 8.339174 
1 1 1    9   19   29 o   35.767   4.3660   33.964   6.7353   37.569   5.5572 -3.605480 8.731997 
1 1 1    9   19   30 o   17.911   4.9795   15.218   6.7407   20.605   7.3312 -5.386564 9.959047 
1 1 1    9   19   31 o   22.273   5.1210   13.709   6.3550   30.838   8.0320 -17.12873 10.24206 
1 1 1    9   19   32 o   17.410   5.1648   16.688   7.2466   18.131   7.3612 -1.443539 10.32960 
1 1 1    9   19   33 o   15.789   4.9589   16.100   7.1613   15.478   6.8614 0.6216888 9.917787 
1 1 1    9   20    0 o   67.828   2.3089   67.993   2.0610   67.664   4.1323 0.3291779 4.617753 
1 1 1    9   20    1 o   67.921   1.7573   68.364   2.1139   67.477   2.8079 0.8875504 3.514624 
1 1 1    9   20    2 o  185.121   5.1653  188.823   4.8045  181.418   9.1454 7.405121 10.33066 
1 1 1    9   20    3 o  153.056   4.7696  153.056   4.7696  ?   ?       ?      ? 
1 1 1    9   20    4 o   90.888   2.8081   90.888   2.8081  ?   ?       ?      ? 
1 1 1    9   20    5 o   19.450   3.6504   19.450   3.6504  ?   ?       ?      ? 
1 1 1    9   20    6 o   57.958   1.8198   56.238   2.1344   59.678   2.9481 -3.439735 3.639639 
1 1 1    9   20    7 o  116.158   3.1896  125.723   3.3275  106.592   5.4425 19.13184 6.379117 
1 1 1    9   20    8 o  105.129   2.8201  102.752   3.1289  107.506   4.6927 -4.753899 5.640173 
1 1 1    9   20    9 o  133.407   4.7710  128.800   4.7018  138.014   8.3033 -9.213531 9.542070 
1 1 1    9   20   10 o   65.333   2.3097   67.389   3.1006   63.277   3.4243 4.111691 4.619495 
1 1 1    9   20   11 o  122.840   3.5734  131.444   4.9751  114.235   5.1309 17.20859 7.146894 
1 1 1    9   20   12 o  109.680   3.2382  108.165   4.7291  111.195   4.4249 -3.029373 6.476438 
1 1 1    9   20   13 o   50.573   2.7170   50.338   3.7284   50.807   3.9531 -0.4685097 5.433987 
1 1 1    9   20   14 o   99.111   3.2858   99.683   4.1989   98.538   5.0552 1.144737 6.571619 
1 1 1    9   20   15 o   32.410   3.6464   22.535   6.2215   42.285   3.8049 -19.75038 7.292773 
1 1 1    9   20   16 f   61.697   2.7486   57.140   3.9222   66.254   3.8516 -9.113583 5.497136 
1 1 1    9   20   17 o   66.281   3.0783   63.056   4.0771   69.505   4.6131 -6.448479 6.156613 
1 1 1    9   20   18 o   44.289   2.6586   42.103   4.3774   46.476   3.0186 -4.373390 5.317280 
1 1 1    9   20   19 o   16.633   4.2649   13.985   5.7308   19.281   6.3180 -5.296151 8.529896 
1 1 1    9   20   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   20   21 o   28.935   5.7821  ?   ?    28.935   5.7821      ?      ? 
1 1 1    9   20   22 o   44.425   4.1053   18.384   6.9987   70.467   4.2933 -52.08344 8.210624 
1 1 1    9   20   23 o   78.677   3.5175   79.322   4.2331   78.033   5.6190 1.288429 7.035095 
1 1 1    9   20   24 f   48.761   4.1972   19.952   7.4634   77.571   3.8423 -57.61929 8.394333 
1 1 1    9   20   25 o   38.140   3.7213   31.878   6.2698   44.403   4.0101 -12.52538 7.442526 
1 1 1    9   20   26 o   21.831   5.7246   25.630   9.0232   18.032   7.0476 7.597994 11.44929 
1 1 1    9   20   27 o   18.475   4.7923   16.769   6.7000   20.182   6.8536 -3.412512 9.584517 
1 1 1    9   20   28 o   26.901   4.0522   13.582   6.0238   40.220   5.4219 -26.63836 8.104499 
1 1 1    9   20   29 o   51.716   3.4333   50.489   4.8507   52.943   4.8601 -2.453682 6.866543 
1 1 1    9   20   30 o   13.836   4.3737   13.791   6.1774   13.880   6.1933 -0.8837891E-01 8.747436 
1 1 1    9   20   31 o   20.447   5.2365   20.272   7.4483   20.622   7.3625 -0.3502846 10.47298 
1 1 1    9   20   32 o   16.028   4.8496   14.746   6.6402   17.311   7.0697 -2.565117 9.699110 
1 1 1    9   21    0 o   64.067   2.4474   64.885   2.9783   63.250   3.8846 1.635162 4.894891 
1 1 1    9   21    1 o   80.053   2.3908   83.262   3.2404   76.843   3.5163 6.418900 4.781677 
1 1 1    9   21    2 o   98.016   2.6377   94.803   3.1615  101.230   4.2230 -6.427322 5.275311 
1 1 1    9   21    3 o   79.707   2.5502   79.707   2.5502  ?   ?       ?      ? 
1 1 1    9   21    4 o   31.111   2.5052   31.111   2.5052  ?   ?       ?      ? 
1 1 1    9   21    5 o  125.611   3.6473  125.611   3.6473  ?   ?       ?      ? 
1 1 1    9   21    6 o   38.431   1.9577   38.415   2.3562   38.448   3.1271 -0.3267288E-01 3.915377 
1 1 1    9   21    7 o  119.413   3.0501  118.922   3.6568  119.904   4.8828 -0.9817352 6.100286 
1 1 1    9   21    8 o   52.413   2.1049   58.089   2.1777   46.736   3.6029 11.35277 4.209886 
1 1 1    9   21    9 o  124.266   3.4865  124.847   3.8033  123.685   5.8445 1.162155 6.973041 
1 1 1    9   21   10 o   71.249   2.9655   73.285   2.6537   69.214   5.3043 4.070694 5.931048 
1 1 1    9   21   11 o   85.192   2.5606   82.458   2.8373   87.925   4.2634 -5.466293 5.121225 
1 1 1    9   21   12 o  116.803   3.6010  119.465   3.6093  114.140   6.2323 5.325180 7.201987 
1 1 1    9   21   13 o  111.816   3.8580  127.494   3.6086   96.138   6.8201 31.35585 7.715926 
1 1 1    9   21   14 o  108.531   3.4261  107.355   3.6360  109.708   5.8079 -2.352837 6.852205 
1 1 1    9   21   15 o   81.172   2.9199   82.139   2.9616   80.205   5.0330 1.934204 5.839736 
1 1 1    9   21   16 o   74.649   2.6572   72.699   3.2346   76.599   4.2168 -3.899559 5.314487 
1 1 1    9   21   17 o   47.877   3.4049   34.793   5.7360   60.961   3.6702 -26.16853 6.809700 
1 1 1    9   21   18 o   35.530   3.5381   35.383   5.0389   35.678   4.9681 -0.2947464 7.076210 
1 1 1    9   21   19 o   13.185   4.0452   13.543   5.8838   12.827   5.5531 0.7162275 8.090442 
1 1 1    9   21   20 o   11.197   5.2451   11.197   5.2451  ?   ?       ?      ? 
1 1 1    9   21   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   21   22 o   48.162   2.8694   46.383   4.3485   49.942   3.7450 -3.558960 5.738849 
1 1 1    9   21   23 o   27.556   3.8983   15.955   6.4585   39.157   4.3675 -23.20197 7.796679 
1 1 1    9   21   24 o   13.067   4.0282   13.749   5.9557   12.386   5.4255 1.362964 8.056420 
1 1 1    9   21   25 o   17.836   4.6489   17.902   6.8210   17.770   6.3185 0.1324234 9.297846 
1 1 1    9   21   26 o   25.828   4.4954   24.630   6.6384   27.026   6.0636 -2.395342 8.990852 
1 1 1    9   21   27 o   16.982   4.4833   12.452   5.7505   21.512   6.8797 -9.060608 8.966514 
1 1 1    9   21   28 o   16.988   4.5889   13.333   6.0630   20.643   6.8899 -7.309823 9.177751 
1 1 1    9   21   29 o   17.871   4.8684   17.827   6.9525   17.916   6.8168 -0.8977699E-01 9.736808 
1 1 1    9   21   30 o   15.265   4.9427   16.807   7.8112   13.723   6.0585 3.084119 9.885318 
1 1 1    9   21   31 o   31.153   5.2141   28.433   8.1419   33.873   6.5158 -5.440683 10.42813 
1 1 1    9   21   32 o   21.210   4.3198   10.552   5.2017   31.868   6.8983 -21.31631 8.639644 
1 1 1    9   22    0 o   46.549   2.3678   47.794   2.5115   45.303   4.0148 2.490959 4.735664 
1 1 1    9   22    1 o   41.937   2.0739   43.508   2.3560   40.366   3.4138 3.141544 4.147825 
1 1 1    9   22    2 o  107.441   2.6059  107.371   3.0753  107.511   4.2077 -0.1395340 5.211732 
1 1 1    9   22    3 o   50.649   2.3089   50.649   2.3089  ?   ?       ?      ? 
1 1 1    9   22    4 o   52.312   2.2028   52.312   2.2028  ?   ?       ?      ? 
1 1 1    9   22    5 o   61.225   2.3107   61.225   2.3107  ?   ?       ?      ? 
1 1 1    9   22    6 o   16.712   4.5188   16.712   4.5188  ?   ?       ?      ? 
1 1 1    9   22    7 f  110.954   3.3658  111.305   3.2719  110.603   5.8830 0.7014923 6.731627 
1 1 1    9   22    8 o   73.743   2.2270   74.013   2.5536   73.472   3.6492 0.5409088 4.453927 
1 1 1    9   22    9 o   75.802   2.3137   79.719   2.5440   71.886   3.8653 7.833733 4.627382 
1 1 1    9   22   10 o   44.936   1.8429   46.170   2.3448   43.701   2.8439 2.468937 3.685862 
1 1 1    9   22   11 o   32.605   2.5998   34.255   2.7447   30.954   4.4162 3.300810 5.199623 
1 1 1    9   22   12 o  108.033   3.0473  108.277   3.5499  107.789   4.9539 0.4884109 6.094532 
1 1 1    9   22   13 f   39.565   2.4649   31.608   3.3732   47.521   3.5951 -15.91311 4.929895 
1 1 1    9   22   14 o   84.225   2.9479   77.580   3.1628   90.871   4.9756 -13.29049 5.895732 
1 1 1    9   22   15 f   93.231   2.6941   91.391   3.1814   95.070   4.3487 -3.679619 5.388150 
1 1 1    9   22   16 o   59.159   2.5351   59.049   2.5756   59.268   4.3672 -0.2190895 5.070166 
1 1 1    9   22   17 o   64.061   2.7270   64.715   2.8146   63.407   4.6717 1.308205 5.454081 
1 1 1    9   22   18 o   27.597   3.7038   13.561   5.9762   41.633   4.3769 -28.07207 7.407628 
1 1 1    9   22   19 o   92.616   3.6790   95.286   4.8733   89.947   5.5130 5.339272 7.358085 
1 1 1    9   22   20 o   44.785   3.1504   42.039   4.7450   47.530   4.1455 -5.491226 6.300832 
1 1 1    9   22   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   22   22 o   29.781   3.8485   28.820   5.9583   30.741   4.8728 -1.920670 7.697086 
1 1 1    9   22   23 o   13.496   4.2559   13.828   6.3179   13.163   5.7040 0.6653414 8.511809 
1 1 1    9   22   24 o   35.068   4.3997   18.803   6.8667   51.334   5.5026 -32.53070 8.799449 
1 1 1    9   22   25 o   16.021   4.5142   16.219   6.6206   15.823   6.1385 0.3960247 9.028439 
1 1 1    9   22   26 o   37.191   3.9650   16.988   6.9345   57.395   3.8466 -40.40636 7.929920 
1 1 1    9   22   27 o   21.521   4.9165   22.247   7.2090   20.795   6.6871 1.452030 9.832902 
1 1 1    9   22   28 o   22.639   4.7021   18.704   7.0685   26.573   6.2028 -7.869028 9.404207 
1 1 1    9   22   29 o   18.968   5.4159   19.852   8.5321   18.085   6.6732 1.767319 10.83183 
1 1 1    9   22   30 o   14.586   4.5086   14.159   6.3501   15.014   6.4020 -0.8550892 9.017193 
1 1 1    9   22   31 o   16.966   4.7610   12.069   5.8113   21.862   7.5430 -9.792898 9.521927 
1 1 1    9   23    0 o   70.071   2.0271   72.574   2.6067   67.567   3.1051 5.007423 4.054220 
1 1 1    9   23    1 o   28.763   2.3227   29.806   2.9083   27.720   3.6223 2.085421 4.645327 
1 1 1    9   23    2 o   19.421   3.2580   21.063   3.4404   17.778   5.5337 3.285313 6.515988 
1 1 1    9   23    3 o   98.981   3.0769   98.981   3.0769  ?   ?       ?      ? 
1 1 1    9   23    4 o   51.928   2.2454   51.928   2.2454  ?   ?       ?      ? 
1 1 1    9   23    5 o   74.143   2.5814   74.143   2.5814  ?   ?       ?      ? 
1 1 1    9   23    6 o  131.607   3.8395  131.607   3.8395  ?   ?       ?      ? 
1 1 1    9   23    7 o  117.081   3.8321  117.081   3.8321  ?   ?       ?      ? 
1 1 1    9   23    8 o   32.937   2.3368   33.025   2.7306   32.848   3.7929 0.1769524 4.673508 
1 1 1    9   23    9 o   67.168   2.2961   68.179   2.5299   66.157   3.8325 2.021881 4.592214 
1 1 1    9   23   10 o  133.299   3.9101  132.536   4.2760  134.063   6.5477 -1.527023 7.820238 
1 1 1    9   23   11 o  125.254   4.0456  127.686   3.9293  122.823   7.0730 4.862373 8.091203 
1 1 1    9   23   12 o   78.065   2.8633   77.322   4.1961   78.808   3.8970 -1.485725 5.726590 
1 1 1    9   23   13 f   75.993   2.6636   78.285   2.6532   73.701   4.6195 4.583160 5.327182 
1 1 1    9   23   14 o  106.015   3.4189  107.485   3.4788  104.544   5.8868 2.940292 6.837861 
1 1 1    9   23   15 o   71.837   2.6377   69.979   2.9903   73.695   4.3461 -3.715988 5.275446 
1 1 1    9   23   16 o   67.250   2.3919   65.209   3.2120   69.291   3.5450 -4.082123 4.783743 
1 1 1    9   23   17 o   33.425   2.6434   32.331   2.9606   34.519   4.3800 -2.187649 5.286724 
1 1 1    9   23   18 o   16.023   3.9022   16.083   4.9082   15.963   6.0677 0.1197386 7.804323 
1 1 1    9   23   19 o   45.565   2.7324   44.445   3.6048   46.684   4.1072 -2.239151 5.464731 
1 1 1    9   23   20 o   66.166   3.8872   42.790   6.3446   89.541   4.4932 -46.75185 7.774493 
1 1 1    9   23   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   23   22 o   30.115   5.5562  ?   ?    30.115   5.5562      ?      ? 
1 1 1    9   23   23 o   30.367   4.0176   24.743   6.5373   35.991   4.6722 -11.24724 8.035255 
1 1 1    9   23   24 o   54.618   2.9172   54.014   3.9935   55.223   4.2536 -1.209091 5.834484 
1 1 1    9   23   25 o   29.717   4.2913   22.011   7.0084   37.422   4.9542 -15.41117 8.582646 
1 1 1    9   23   26 o   17.657   4.6533   18.597   7.0705   16.716   6.0516 1.880878 9.306643 
1 1 1    9   23   27 o   15.780   4.5686   15.953   6.5577   15.608   6.3629 0.3446474 9.137264 
1 1 1    9   23   28 o   18.700   5.5263   21.104   8.8776   16.296   6.5840 4.807833 11.05264 
1 1 1    9   23   29 o   13.217   4.1924   13.044   6.0065   13.389   5.8503 -0.3445826 8.384755 
1 1 1    9   23   30 o   14.380   4.3770   12.616   5.9155   16.145   6.4527 -3.528858 8.753910 
1 1 1    9   23   31 o   44.780   6.0285   44.197   8.6150   45.363   8.4351 -1.166096 12.05692 
1 1 1    9   24    0 o   80.356   2.2612   83.327   2.8382   77.386   3.5209 5.941254 4.522381 
1 1 1    9   24    1 o   65.704   2.4197   65.406   2.4621   66.002   4.1664 -0.5956192 4.839501 
1 1 1    9   24    2 o   48.434   2.3857   47.617   2.8385   49.251   3.8352 -1.633419 4.771368 
1 1 1    9   24    3 o   19.035   2.8770   23.167   3.4143   14.903   4.6315 8.263727 5.753954 
1 1 1    9   24    4 o   48.005   2.3359   48.005   2.3359  ?   ?       ?      ? 
1 1 1    9   24    5 o   59.690   2.3495   59.690   2.3495  ?   ?       ?      ? 
1 1 1    9   24    6 o  110.672   3.5392  110.672   3.5392  ?   ?       ?      ? 
1 1 1    9   24    7 o   43.882   2.5412   43.882   2.5412  ?   ?       ?      ? 
1 1 1    9   24    8 o   22.379   3.6156   22.379   3.6156  ?   ?       ?      ? 
1 1 1    9   24    9 o   77.826   2.7662   78.985   2.7915   76.668   4.7766 2.316406 5.532479 
1 1 1    9   24   10 o   60.188   2.1847   58.085   2.5354   62.291   3.5585 -4.206051 4.369369 
1 1 1    9   24   11 o   59.840   2.2437   58.201   2.5611   61.478   3.6847 -3.276543 4.487333 
1 1 1    9   24   12 o   87.228   3.2885   82.798   3.1652   91.657   5.7653 -8.858620 6.576993 
1 1 1    9   24   13 o   97.959   2.8186  101.445   3.1750   94.473   4.6581 6.972595 5.637268 
1 1 1    9   24   14 o   73.331   2.9894   73.140   2.9147   73.521   5.2202 -0.3818436 5.978786 
1 1 1    9   24   15 o   30.842   2.6925   33.420   2.7688   28.263   4.6187 5.157122 5.385039 
1 1 1    9   24   16 o   23.786   3.5047   23.997   3.8215   23.575   5.8760 0.4225216 7.009318 
1 1 1    9   24   17 o   26.033   3.7042   24.821   4.8681   27.244   5.5846 -2.422884 7.408475 
1 1 1    9   24   18 o   35.772   2.8922   37.475   3.4352   34.069   4.6538 3.405148 5.784313 
1 1 1    9   24   19 o   28.753   3.1027   29.169   3.3332   28.336   5.2342 0.8326607 6.205392 
1 1 1    9   24   20 o   73.748   2.5375   71.758   3.0220   75.738   4.0772 -3.979622 5.075004 
1 1 1    9   24   21 o   14.518   5.1951   14.518   5.1951  ?   ?       ?      ? 
1 1 1    9   24   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   24   23 f   26.359   4.6225   27.022   6.8187   25.697   6.2429 1.325239 9.244932 
1 1 1    9   24   24 o   14.845   4.4067   17.017   6.7237   12.674   5.6982 4.343222 8.813498 
1 1 1    9   24   25 o   39.744   3.5230   41.724   4.8462   37.764   5.1147 3.959320 7.046030 
1 1 1    9   24   26 o   12.252   3.8915   11.199   5.3207   13.305   5.6803 -2.106020 7.783030 
1 1 1    9   24   27 o   18.509   4.9261   17.616   6.9225   19.402   7.0102 -1.786346 9.852103 
1 1 1    9   24   28 o   15.544   4.5592   13.896   6.2909   17.192   6.6007 -3.295563 9.118329 
1 1 1    9   24   29 o   17.724   5.3479   19.772   8.6371   15.676   6.3088 4.096310 10.69580 
1 1 1    9   24   30 o   13.727   4.3059   13.469   6.1784   13.986   5.9993 -0.5165997 8.611874 
1 1 1    9   25    0 o   40.828   2.0402   43.348   2.5463   38.307   3.1885 5.041008 4.080464 
1 1 1    9   25    1 o   32.860   2.6631   31.050   3.1409   34.670   4.3014 -3.619322 5.326138 
1 1 1    9   25    2 o   33.645   2.7086   33.242   3.0561   34.048   4.4729 -0.8063393 5.417263 
1 1 1    9   25    3 o   20.336   3.4035   20.716   4.4210   19.957   5.1760 0.7594128 6.807072 
1 1 1    9   25    4 o   14.240   4.6789   14.240   4.6789  ?   ?       ?      ? 
1 1 1    9   25    5 o   32.347   2.7733   32.347   2.7733  ?   ?       ?      ? 
1 1 1    9   25    6 o   47.879   2.3953   47.879   2.3953  ?   ?       ?      ? 
1 1 1    9   25    7 o   12.173   4.5341   12.173   4.5341  ?   ?       ?      ? 
1 1 1    9   25    8 o   17.308   4.5713   17.308   4.5713  ?   ?       ?      ? 
1 1 1    9   25    9 o   60.457   2.6489   60.457   2.6489  ?   ?       ?      ? 
1 1 1    9   25   10 o   46.666   2.1744   45.993   2.5645   47.339   3.5121 -1.346828 4.348741 
1 1 1    9   25   11 o   64.195   2.2299   64.844   2.5196   63.547   3.6799 1.297058 4.459818 
1 1 1    9   25   12 o   55.125   2.3784   53.440   2.5360   56.810   4.0244 -3.369785 4.756810 
1 1 1    9   25   13 o   11.299   3.1871   14.082   4.8803   8.5169   4.1004 5.564631 6.374193 
1 1 1    9   25   14 o   22.546   3.7637   20.241   5.5715   24.851   5.0617 -4.610075 7.527440 
1 1 1    9   25   15 o   15.171   4.0102   12.438   5.2794   17.905   6.0378 -5.467867 8.020412 
1 1 1    9   25   16 o   35.569   2.8640   35.369   3.7435   35.769   4.3355 -0.4007301 5.728057 
1 1 1    9   25   17 o   58.828   2.5756   56.559   3.4235   61.097   3.8491 -4.537853 5.151276 
1 1 1    9   25   18 o   24.360   4.6297   17.162   5.8881   31.557   7.1462 -14.39433 9.259498 
1 1 1    9   25   19 o   22.293   4.2670   24.557   5.4483   20.030   6.5686 4.526705 8.534073 
1 1 1    9   25   20 o   15.381   4.0268   13.213   5.1041   17.550   6.2297 -4.336421 8.053658 
1 1 1    9   25   21 o   18.392   4.2886   15.643   5.2229   21.140   6.8037 -5.497247 8.577205 
1 1 1    9   25   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   25   23 o   20.402   4.2389   19.142   5.4324   21.661   6.5086 -2.519224 8.477818 
1 1 1    9   25   24 o   47.426   2.6509   45.267   3.7391   49.585   3.7586 -4.318146 5.301721 
1 1 1    9   25   25 o   21.512   3.9444   11.752   5.5178   31.272   5.6381 -19.51972 7.888810 
1 1 1    9   25   26 o   24.685   4.8362   24.226   7.3077   25.145   6.3367 -0.9192734 9.672443 
1 1 1    9   25   27 o   16.950   4.8567   15.510   6.7670   18.391   6.9683 -2.880388 9.713342 
1 1 1    9   25   28 o   20.902   5.0411   22.549   7.2072   19.255   7.0504 3.293985 10.08220 
1 1 1    9   25   29 o   12.273   4.0623   12.169   5.8233   12.377   5.6657 -0.2082281 8.124699 
1 1 1    9   26    0 o   38.274   2.6232   40.642   2.7706   35.907   4.4551 4.735580 5.246325 
1 1 1    9   26    1 o   27.940   3.1551   29.225   3.2801   26.656   5.3907 2.569153 6.310192 
1 1 1    9   26    2 o   12.870   3.5675   14.395   4.8820   11.345   5.2032 3.049859 7.134948 
1 1 1    9   26    3 o   24.162   3.5516   27.364   3.0406   20.961   6.4196 6.402988 7.103260 
1 1 1    9   26    4 o   47.164   2.4731   47.164   2.4731  ?   ?       ?      ? 
1 1 1    9   26    5 o   13.584   4.7145   13.584   4.7145  ?   ?       ?      ? 
1 1 1    9   26    6 o   37.206   2.5440   37.206   2.5440  ?   ?       ?      ? 
1 1 1    9   26    7 o   36.359   2.5486   36.359   2.5486  ?   ?       ?      ? 
1 1 1    9   26    8 o   59.463   2.4256   59.463   2.4256  ?   ?       ?      ? 
1 1 1    9   26    9 o   50.493   2.3819   50.493   2.3819  ?   ?       ?      ? 
1 1 1    9   26   10 o   23.487   4.3746   23.487   4.3746  ?   ?       ?      ? 
1 1 1    9   26   11 o   24.071   3.3560   23.695   4.7267   24.446   4.7654 -0.7508030 6.712029 
1 1 1    9   26   12 o   12.750   3.7244   12.002   5.0947   13.498   5.4340 -1.496099 7.448784 
1 1 1    9   26   13 o   24.402   3.6806   28.178   4.2789   20.626   5.9897 7.551308 7.361135 
1 1 1    9   26   14 o   25.745   3.7418   23.457   5.3219   28.032   5.2614 -4.574162 7.483678 
1 1 1    9   26   15 o   53.573   3.2562   52.205   5.4065   54.942   3.6304 -2.737202 6.512334 
1 1 1    9   26   16 o   40.977   2.6597   41.534   3.4179   40.419   4.0760 1.114296 5.319377 
1 1 1    9   26   17 o   43.898   2.5478   44.068   2.9448   43.728   4.1586 0.3392448 5.095685 
1 1 1    9   26   18 o   21.265   3.8162   14.651   5.7036   27.879   5.0717 -13.22749 7.632363 
1 1 1    9   26   19 o   22.955   4.2361   20.816   5.8816   25.094   6.0980 -4.278889 8.472224 
1 1 1    9   26   20 o   21.460   4.2273   16.474   5.9076   26.446   6.0483 -9.972227 8.454695 
1 1 1    9   26   21 o   31.151   3.2312   32.130   3.5536   30.171   5.3976 1.958914 6.462385 
1 1 1    9   26   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   26   23 f   33.909   4.6648  ?   ?    33.909   4.6648      ?      ? 
1 1 1    9   26   24 o   27.999   4.1617   27.480   5.6396   28.519   6.1216 -1.039606 8.323401 
1 1 1    9   26   25 o   32.345   3.5600   36.121   4.3820   28.569   5.6119 7.552467 7.120080 
1 1 1    9   26   26 o   14.584   4.3056   14.881   5.9952   14.287   6.1816 0.5937901 8.611251 
1 1 1    9   26   27 o   16.862   4.2578   12.482   5.1230   21.242   6.8021 -8.760026 8.515512 
1 1 1    9   26   28 o   14.503   4.3594   11.927   5.6910   17.078   6.6052 -5.150946 8.718713 
1 1 1    9   27    0 o   15.337   4.1873   15.698   5.4543   14.976   6.3548 0.7217188 8.374538 
1 1 1    9   27    1 o   23.422   4.1137   24.403   4.5563   22.441   6.8507 1.962248 8.227495 
1 1 1    9   27    2 o   21.382   4.1815   23.535   4.7805   19.230   6.8619 4.305069 8.362914 
1 1 1    9   27    3 o   22.605   4.3399   22.723   5.1804   22.487   6.9643 0.2363033 8.679812 
1 1 1    9   27    4 o   22.481   5.1345   22.481   5.1345  ?   ?       ?      ? 
1 1 1    9   27    5 o   22.110   5.2809   22.110   5.2809  ?   ?       ?      ? 
1 1 1    9   27    6 o   30.494   3.6625   30.494   3.6625  ?   ?       ?      ? 
1 1 1    9   27    7 o   16.686   5.4254   16.686   5.4254  ?   ?       ?      ? 
1 1 1    9   27    8 o   28.712   4.4571   28.712   4.4571  ?   ?       ?      ? 
1 1 1    9   27    9 o   63.091   2.9387   63.091   2.9387  ?   ?       ?      ? 
1 1 1    9   27   10 o   29.713   3.9809   29.713   3.9809  ?   ?       ?      ? 
1 1 1    9   27   11 o   36.644   2.9162   36.644   2.9162  ?   ?       ?      ? 
1 1 1    9   27   12 o   19.583   3.7134   24.717   4.8365   14.449   5.6361 10.26802 7.426851 
1 1 1    9   27   13 o   19.715   4.5914   20.316   7.1051   19.114   5.8174 1.202333 9.182826 
1 1 1    9   27   14 o   36.332   2.6352   34.057   3.7792   38.607   3.6737 -4.550304 5.270497 
1 1 1    9   27   15 o   14.791   4.0735   15.349   5.7819   14.233   5.7396 1.115187 8.146979 
1 1 1    9   27   16 o   27.389   3.6428   23.694   5.4150   31.083   4.8743 -7.389288 7.285646 
1 1 1    9   27   17 o   37.253   2.7213   38.985   3.0068   35.520   4.5366 3.465557 5.442519 
1 1 1    9   27   18 o   20.004   4.1720   15.734   5.9101   24.274   5.8900 -8.540252 8.343982 
1 1 1    9   27   19 o   26.732   3.9169   32.174   4.4588   21.290   6.4411 10.88382 7.833833 
1 1 1    9   27   20 o   20.131   4.2572   18.679   5.6306   21.582   6.3869 -2.903324 8.514451 
1 1 1    9   27   21 f   17.860   4.3291   19.476   6.0400   16.244   6.2034 3.231867 8.658161 
1 1 1    9   27   22 f   18.931   7.0018   18.931   7.0018  ?   ?       ?      ? 
1 1 1    9   27   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   27   24 o   17.676   4.5323   17.261   6.1024   18.090   6.7029 -0.8290081 9.064665 
1 1 1    9   27   25 o   17.041   4.4760   15.289   6.0887   18.793   6.5625 -3.504551 8.952054 
1 1 1    9   27   26 o   15.060   4.4067   14.864   5.9817   15.255   6.4725 -0.3911333 8.813299 
1 1 1    9   27   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   28    0 o   16.111   4.3464   14.282   5.4434   17.940   6.7775 -3.657947 8.692867 
1 1 1    9   28    1 o   40.362   2.3236   40.323   3.2658   40.402   3.3062 -0.7868195E-01 4.647211 
1 1 1    9   28    2 o   17.971   4.3537   17.993   5.3995   17.950   6.8310 0.4265213E-01 8.707311 
1 1 1    9   28    3 o   34.953   3.6942   39.341   3.4533   30.565   6.5317 8.775518 7.388387 
1 1 1    9   28    4 o   41.931   3.3650   41.931   3.3650  ?   ?       ?      ? 
1 1 1    9   28    5 o   57.337   3.1908   57.337   3.1908  ?   ?       ?      ? 
1 1 1    9   28    6 o   34.638   3.4638   34.638   3.4638  ?   ?       ?      ? 
1 1 1    9   28    7 o   12.222   4.8306   12.222   4.8306  ?   ?       ?      ? 
1 1 1    9   28    8 o   14.558   4.9951   14.558   4.9951  ?   ?       ?      ? 
1 1 1    9   28    9 o   23.388   5.1592   23.388   5.1592  ?   ?       ?      ? 
1 1 1    9   28   10 o   18.940   5.7335   18.940   5.7335  ?   ?       ?      ? 
1 1 1    9   28   11 o   12.055   4.9651   12.055   4.9651  ?   ?       ?      ? 
1 1 1    9   28   12 o   37.288   3.6958   37.288   3.6958  ?   ?       ?      ? 
1 1 1    9   28   13 f   35.495   3.7125   35.495   3.7125  ?   ?       ?      ? 
1 1 1    9   28   14 o   17.599   3.8243   19.417   4.9221   15.781   5.8544 3.635954 7.648592 
1 1 1    9   28   15 o   21.407   4.1931   18.557   5.8204   24.256   6.0375 -5.699896 8.386186 
1 1 1    9   28   16 o   15.102   4.0460   12.324   5.3537   17.880   6.0679 -5.555868 8.092088 
1 1 1    9   28   17 o   14.348   3.9028   14.751   5.1865   13.944   5.8333 0.8074541 7.805624 
1 1 1    9   28   18 o   26.781   4.2623   26.208   6.4673   27.355   5.5535 -1.147394 8.524560 
1 1 1    9   28   19 o   14.120   4.1135   12.901   5.5403   15.339   6.0818 -2.438578 8.227007 
1 1 1    9   28   20 o   22.721   4.6174   20.054   6.8504   25.389   6.1928 -5.335175 9.234702 
1 1 1    9   28   21 o   36.344   3.2974   38.132   3.9389   34.556   5.2892 3.576080 6.594750 
1 1 1    9   28   22 o   15.019   4.4461   16.614   6.6927   13.425   5.8549 3.188997 8.892236 
1 1 1    9   28   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   28   24 o   11.427   3.7308   10.750   5.0316   12.104   5.5098 -1.353490 7.461585 
1 1 1    9   28   25 o   13.873   4.1797   13.328   5.5919   14.418   6.2136 -1.090285 8.359323 
1 1 1    9   29    0 f   25.608   3.8688   22.196   4.5782   29.019   6.2379 -6.822517 7.737657 
1 1 1    9   29    1 o   35.572   2.3630   36.381   2.9692   34.764   3.6769 1.616360 4.726071 
1 1 1    9   29    2 o   17.750   4.3316   16.673   5.1091   18.827   6.9964 -2.153965 8.663264 
1 1 1    9   29    3 o   17.551   4.4303   16.146   5.3016   18.956   7.0995 -2.809887 8.860579 
1 1 1    9   29    4 o   29.964   3.3901   29.964   3.3901  ?   ?       ?      ? 
1 1 1    9   29    5 o   26.035   3.8622   26.035   3.8622  ?   ?       ?      ? 
1 1 1    9   29    6 o   15.399   5.8192   15.399   5.8192  ?   ?       ?      ? 
1 1 1    9   29    7 f   12.492   5.2479   12.492   5.2479  ?   ?       ?      ? 
1 1 1    9   29    8 o   16.884   5.6957   16.884   5.6957  ?   ?       ?      ? 
1 1 1    9   29    9 o   8.7640   4.1087   8.7640   4.1087  ?   ?       ?      ? 
1 1 1    9   29   10 o   16.312   5.7996   16.312   5.7996  ?   ?       ?      ? 
1 1 1    9   29   11 o   11.328   5.0428   11.328   5.0428  ?   ?       ?      ? 
1 1 1    9   29   12 o   13.306   5.1798   13.306   5.1798  ?   ?       ?      ? 
1 1 1    9   29   13 o   16.771   5.8721   16.771   5.8721  ?   ?       ?      ? 
1 1 1    9   29   14 o   14.576   5.4278   14.576   5.4278  ?   ?       ?      ? 
1 1 1    9   29   15 o   27.485   4.2696   26.870   4.9863   28.100   6.9322 -1.229555 8.539240 
1 1 1    9   29   16 o   21.679   4.1902   21.162   5.7881   22.196   6.0605 -1.033630 8.380437 
1 1 1    9   29   17 f   13.298   3.8619   12.151   5.0652   14.445   5.8311 -2.294302 7.723831 
1 1 1    9   29   18 o   14.771   4.4181   12.833   5.4885   16.709   6.9250 -3.876146 8.836254 
1 1 1    9   29   19 o   12.862   3.9072   12.850   5.5486   12.875   5.5025 -0.2510262E-01 7.814349 
1 1 1    9   29   20 o   22.461   4.3354   24.477   5.5286   20.444   6.6795 4.033188 8.670713 
1 1 1    9   29   21 o   15.373   4.2744   15.681   6.0461   15.065   6.0437 0.6155062 8.548795 
1 1 1    9   29   22 o   30.733   3.4690   32.671   3.8437   28.796   5.7760 3.874249 6.938081 
1 1 1    9   29   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   29   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   30    0 o   23.741   3.4063   23.356   4.7246   24.127   4.9080 -0.7712936 6.812530 
1 1 1    9   30    1 o   18.197   4.4309   16.225   5.3235   20.168   7.0845 -3.943346 8.861760 
1 1 1    9   30    2 o   14.401   4.1685   13.533   5.1493   15.270   6.5566 -1.736889 8.336949 
1 1 1    9   30    3 o   14.913   4.3047   12.065   4.9834   17.762   7.0206 -5.696914 8.609495 
1 1 1    9   30    4 o   33.184   4.1127   33.184   4.1127  ?   ?       ?      ? 
1 1 1    9   30    5 o   21.656   5.7942   21.656   5.7942  ?   ?       ?      ? 
1 1 1    9   30    6 o   39.231   3.7779   39.231   3.7779  ?   ?       ?      ? 
1 1 1    9   30    7 o   12.953   5.1236   12.953   5.1236  ?   ?       ?      ? 
1 1 1    9   30    8 o   11.571   4.7922   11.571   4.7922  ?   ?       ?      ? 
1 1 1    9   30    9 o   19.236   5.7228   19.236   5.7228  ?   ?       ?      ? 
1 1 1    9   30   10 o   18.223   6.0709   18.223   6.0709  ?   ?       ?      ? 
1 1 1    9   30   11 o   16.498   5.6939   16.498   5.6939  ?   ?       ?      ? 
1 1 1    9   30   12 o   20.477   5.9429   20.477   5.9429  ?   ?       ?      ? 
1 1 1    9   30   13 o   28.418   4.5460   28.418   4.5460  ?   ?       ?      ? 
1 1 1    9   30   14 o   20.547   5.9448   20.547   5.9448  ?   ?       ?      ? 
1 1 1    9   30   15 o   33.329   4.1096   33.329   4.1096  ?   ?       ?      ? 
1 1 1    9   30   16 o   26.684   3.2982   27.127   4.0919   26.241   5.1739 0.8859062 6.596382 
1 1 1    9   30   17 o   15.604   4.2082   15.289   5.8842   15.920   6.0176 -0.6308260 8.416405 
1 1 1    9   30   18 o   18.707   4.3619   19.067   5.9271   18.346   6.4011 0.7216434 8.723782 
1 1 1    9   30   19 o   14.056   4.2811   14.880   6.2832   13.233   5.8167 1.646855 8.562300 
1 1 1    9   30   20 o   10.680   3.4392   9.6941   4.4444   11.667   5.2498 -1.972416 6.878420 
1 1 1    9   30   21 o   11.337   3.5814   9.0528   4.2566   13.621   5.7607 -4.567995 7.162758 
1 1 1    9   30   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   31    0 o   17.394   4.3829   17.814   5.5021   16.974   6.8238 0.8405113 8.765731 
1 1 1    9   31    1 o   13.065   4.0067   12.131   4.9861   13.998   6.2732 -1.867249 8.013324 
1 1 1    9   31    2 o   14.358   4.2464   14.763   5.7587   13.952   6.2422 0.8115654 8.492772 
1 1 1    9   31    3 o   33.538   2.9571   36.715   3.8835   30.360   4.4604 6.355846 5.914116 
1 1 1    9   31    4 o   16.378   5.9734   16.378   5.9734  ?   ?       ?      ? 
1 1 1    9   31    5 o   13.130   5.5910   13.130   5.5910  ?   ?       ?      ? 
1 1 1    9   31    6 o   44.432   2.9507   44.432   2.9507  ?   ?       ?      ? 
1 1 1    9   31    7 o   34.931   3.9372   34.931   3.9372  ?   ?       ?      ? 
1 1 1    9   31    8 o   20.002   5.9085   20.002   5.9085  ?   ?       ?      ? 
1 1 1    9   31    9 o   30.821   3.7049   30.821   3.7049  ?   ?       ?      ? 
1 1 1    9   31   10 o   24.460   5.2589   24.460   5.2589  ?   ?       ?      ? 
1 1 1    9   31   11 o   14.346   5.7465   14.346   5.7465  ?   ?       ?      ? 
1 1 1    9   31   12 o   23.709   5.7751   23.709   5.7751  ?   ?       ?      ? 
1 1 1    9   31   13 o   20.534   5.2799   20.534   5.2799  ?   ?       ?      ? 
1 1 1    9   31   14 o   24.383   5.2747   24.383   5.2747  ?   ?       ?      ? 
1 1 1    9   31   15 o   15.618   5.4330   15.618   5.4330  ?   ?       ?      ? 
1 1 1    9   31   16 o   32.954   4.3664   32.954   4.3664  ?   ?       ?      ? 
1 1 1    9   31   17 o   13.754   4.0328   14.798   5.8555   12.710   5.5470 2.088106 8.065683 
1 1 1    9   31   18 f   17.505   4.4611   16.634   6.1321   18.377   6.4810 -1.743774 8.922251 
1 1 1    9   31   19 o   18.478   4.1770   18.630   5.5186   18.326   6.2718 0.3033905 8.354033 
1 1 1    9   32    5 o   12.605   5.0960   12.605   5.0960  ?   ?       ?      ? 
1 1 1    9   32    6 o   15.214   5.7346   15.214   5.7346  ?   ?       ?      ? 
1 1 1    9   32    7 o   22.567   5.9603   22.567   5.9603  ?   ?       ?      ? 
1 1 1    9   32    8 o   12.701   5.4457   12.701   5.4457  ?   ?       ?      ? 
1 1 1    9   32    9 o   11.199   5.1259   11.199   5.1259  ?   ?       ?      ? 
1 1 1    9   32   10 o   31.525   3.6188   31.525   3.6188  ?   ?       ?      ? 
1 1 1    9   32   11 f   25.261   5.5301   25.261   5.5301  ?   ?       ?      ? 
1 1 1    9   32   12 o   15.080   5.4530   15.080   5.4530  ?   ?       ?      ? 
1 1 1    9   32   13 o   18.732   6.0703   18.732   6.0703  ?   ?       ?      ? 
1 1 1    9   32   14 o   11.185   5.0532   11.185   5.0532  ?   ?       ?      ? 
1 1 1    9   32   15 o   13.153   5.5158   13.153   5.5158  ?   ?       ?      ? 
1 1 1   10  -22    0 o   17.713   5.0099   17.525   7.1064   17.901   7.0637 -0.3761978 10.01987 
1 1 1   10  -22    1 o   14.807   4.2695   16.613   5.7218   13.002   6.3385 3.611403 8.539065 
1 1 1   10  -22    2 o   18.857   4.6315   19.483   5.8751   18.231   7.1613 1.252380 9.262906 
1 1 1   10  -22    3 o   16.623   5.0964   18.343   7.4071   14.903   7.0020 3.439470 10.19279 
1 1 1   10  -21    0 o   25.675   5.8141   25.046   7.4907   26.303   8.8941 -1.257338 11.62825 
1 1 1   10  -21    1 o   13.778   4.1883   13.680   5.4750   13.876   6.3398 -0.1955919 8.376665 
1 1 1   10  -21    2 f   16.111   5.0575   12.898   6.0464   19.325   8.1089 -6.427017 10.11501 
1 1 1   10  -21    3 o   21.397   5.2006   18.762   7.3615   24.032   7.3479 -5.269829 10.40115 
1 1 1   10  -21    4 o   15.342   4.9374   11.380   5.5327   19.304   8.1792 -7.924641 9.874722 
1 1 1   10  -21    5 o   14.317   4.5398   14.027   6.3974   14.606   6.4429 -0.5784740 9.079513 
1 1 1   10  -21    6 o   15.028   4.8950   14.202   6.4693   15.853   7.3478 -1.651383 9.789920 
1 1 1   10  -20    0 o   34.927   5.2498   33.869   6.5688   35.985   8.1910 -2.116062 10.49962 
1 1 1   10  -20    1 o   30.203   4.0071   32.371   4.0639   28.034   6.9073 4.337954 8.014110 
1 1 1   10  -20    2 o   22.205   5.6634   19.781   7.3670   24.629   8.6038 -4.848152 11.32684 
1 1 1   10  -20    3 o   21.035   5.0965   19.444   7.3399   22.625   7.0727 -3.181459 10.19299 
1 1 1   10  -20    4 o   21.587   5.7191   20.799   7.5438   22.375   8.5979 -1.576279 11.43820 
1 1 1   10  -20    5 o   22.285   4.4601   18.026   5.6221   26.544   6.9255 -8.517712 8.920198 
1 1 1   10  -20    6 o   15.495   4.7246   13.389   5.3554   17.601   7.7851 -4.211535 9.449237 
1 1 1   10  -20    7 o   14.971   4.3371   14.498   5.6923   15.443   6.5452 -0.9448729 8.674181 
1 1 1   10  -20    8 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -20    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -19    0 o   26.091   5.5412   26.513   7.0293   25.670   8.5679 0.8426094 11.08241 
1 1 1   10  -19    1 o   19.115   4.4578   14.207   5.6607   24.023   6.8880 -9.816980 8.915577 
1 1 1   10  -19    2 o   19.737   5.4323   16.608   6.9118   22.865   8.3826 -6.257244 10.86467 
1 1 1   10  -19    3 o   20.654   5.1751   21.831   7.4461   19.476   7.1890 2.355000 10.35014 
1 1 1   10  -19    4 f   15.390   4.6264   13.590   5.3706   17.189   7.5348 -3.598890 9.252892 
1 1 1   10  -19    5 o   34.310   3.5762   35.499   3.6266   33.121   6.1648 2.377396 7.152424 
1 1 1   10  -19    6 f   18.889   5.3160   21.323   7.5757   16.454   7.4597 4.868994 10.63196 
1 1 1   10  -19    7 o   13.603   4.3008   11.910   5.7394   15.296   6.4068 -3.385559 8.601665 
1 1 1   10  -19    8 o   22.360   7.8123   22.360   7.8123  ?   ?       ?      ? 
1 1 1   10  -19    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -19   10 o   13.599   3.9639   15.638   5.6803   11.560   5.5304 4.077882 7.927893 
1 1 1   10  -19   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -18    0 o   30.640   4.4877   30.263   6.7256   31.016   5.9433 -0.7522163 8.975338 
1 1 1   10  -18    1 o   40.506   4.3412   44.352   3.0420   36.661   8.1321 7.690823 8.682421 
1 1 1   10  -18    2 o   45.648   3.1930   47.148   4.8272   44.148   4.1807 2.999794 6.385942 
1 1 1   10  -18    3 o   32.188   3.5579   33.216   3.7913   31.161   6.0216 2.054527 7.115756 
1 1 1   10  -18    4 f   17.939   5.2485   16.721   6.9356   19.157   7.8793 -2.435801 10.49697 
1 1 1   10  -18    5 o   35.244   4.2435   31.278   6.7728   39.210   5.1144 -7.931732 8.486911 
1 1 1   10  -18    6 o   41.758   4.4935   39.763   5.6845   43.753   6.9608 -3.989613 8.987021 
1 1 1   10  -18    7 o   41.620   3.9961   42.668   5.8749   40.572   5.4185 2.095596 7.992126 
1 1 1   10  -18    8 o   31.800   5.7268   24.833   7.6290   38.768   8.5431 -13.93475 11.45366 
1 1 1   10  -18    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -18   10 o   14.994   4.9136   13.730   6.3201   16.257   7.5254 -2.526782 9.827273 
1 1 1   10  -18   11 o   16.718   4.9791   15.277   6.7076   18.159   7.3602 -2.882377 9.958170 
1 1 1   10  -18   12 o   15.242   4.9738   14.475   6.5249   16.009   7.5086 -1.534402 9.947529 
1 1 1   10  -18   13 o   14.039   5.6357   14.039   5.6357  ?   ?       ?      ? 
1 1 1   10  -17    0 o   28.942   4.4741   30.272   6.4332   27.613   6.2197 2.658600 8.948238 
1 1 1   10  -17    1 o   32.977   5.0117   35.345   5.6176   30.609   8.3013 4.735476 10.02342 
1 1 1   10  -17    2 o   63.618   3.3261   63.087   5.2662   64.150   4.0646 -1.062904 6.652300 
1 1 1   10  -17    3 o   38.702   2.8873   38.385   3.5320   39.019   4.5686 -0.6341743 5.774692 
1 1 1   10  -17    4 o   20.881   5.3916   17.665   7.0279   24.096   8.1784 -6.430527 10.78321 
1 1 1   10  -17    5 o   41.808   3.8446   38.372   5.9995   45.244   4.8093 -6.872082 7.689189 
1 1 1   10  -17    6 o   71.904   3.8529   71.595   3.4424   72.213   6.8943 -0.6179352 7.705893 
1 1 1   10  -17    7 o   67.786   2.9427   69.741   3.3874   65.830   4.8128 3.910370 5.885341 
1 1 1   10  -17    8 o   18.837   5.1837   14.080   5.6186   23.594   8.7130 -9.513815 10.36750 
1 1 1   10  -17    9 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -17   10 o   30.144   7.1211  ?   ?    30.144   7.1211      ?      ? 
1 1 1   10  -17   11 o   25.850   4.3545   29.713   4.1494   21.987   7.6570 7.725737 8.709043 
1 1 1   10  -17   12 o   13.471   4.1959   10.847   4.8548   16.096   6.8449 -5.248946 8.391752 
1 1 1   10  -17   13 o   16.030   4.8428   15.004   6.6891   17.056   7.0049 -2.052957 9.685688 
1 1 1   10  -17   14 o   14.351   4.5866   14.459   6.5595   14.242   6.4126 0.2167397 9.173196 
1 1 1   10  -17   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -16    0 f   18.161   4.1388   18.086   5.6908   18.237   6.0110 -0.1518230 8.277547 
1 1 1   10  -16    1 o   66.628   2.4844   67.843   3.2754   65.413   3.7364 2.429642 4.968754 
1 1 1   10  -16    2 o   29.599   3.2084   28.129   4.1289   31.069   4.9120 -2.940145 6.416786 
1 1 1   10  -16    3 o   66.607   3.0791   65.248   4.7971   67.965   3.8614 -2.717285 6.158121 
1 1 1   10  -16    4 o   83.095   4.1022   81.837   4.6036   84.352   6.7911 -2.514900 8.204401 
1 1 1   10  -16    5 o   25.022   4.2420   24.565   5.0325   25.478   6.8302 -0.9134617 8.483936 
1 1 1   10  -16    6 o   14.623   4.4468   17.219   7.0436   12.027   5.4298 5.192419 8.893540 
1 1 1   10  -16    7 o   20.218   5.4496   20.799   7.3395   19.638   8.0575 1.161219 10.89914 
1 1 1   10  -16    8 o   19.722   4.9897   19.068   7.1951   20.377   6.9153 -1.308603 9.979495 
1 1 1   10  -16    9 o   26.306   7.0742   26.306   7.0742  ?   ?       ?      ? 
1 1 1   10  -16   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -16   11 o   20.827   5.7352   19.768   7.3993   21.887   8.7648 -2.118742 11.47044 
1 1 1   10  -16   12 o   31.546   4.8899   31.977   6.9816   31.115   6.8485 0.8617153 9.779779 
1 1 1   10  -16   13 o   22.138   5.8538   17.404   7.2029   26.872   9.2296 -9.467941 11.70758 
1 1 1   10  -16   14 o   15.073   4.4395   14.218   5.4786   15.927   6.9872 -1.708570 8.878980 
1 1 1   10  -16   15 o   18.228   5.2974   21.268   7.7139   15.188   7.2628 6.080698 10.59487 
1 1 1   10  -16   16 f   16.732   5.0372   17.798   7.4265   15.666   6.8073 2.132195 10.07434 
1 1 1   10  -15    0 o   72.036   2.7505   72.170   3.8622   71.901   3.9171 0.2693024 5.500955 
1 1 1   10  -15    1 o   83.955   2.9147   83.131   4.1155   84.780   4.1286 -1.648727 5.829467 
1 1 1   10  -15    2 o   40.802   2.1629   43.928   3.3152   37.677   2.7790 6.250668 4.325884 
1 1 1   10  -15    3 o   15.733   4.1007   14.630   5.6081   16.835   5.9843 -2.204725 8.201397 
1 1 1   10  -15    4 o   43.162   2.4259   42.454   3.4811   43.870   3.3796 -1.415794 4.851749 
1 1 1   10  -15    5 o   40.928   4.1592   36.424   5.8672   45.432   5.8968 -9.007938 8.318458 
1 1 1   10  -15    6 o   42.342   2.7139   39.804   3.4414   44.879   4.1973 -5.074650 5.427711 
1 1 1   10  -15    7 o   78.136   3.9549   77.285   3.8467   78.987   6.9114 -1.701775 7.909820 
1 1 1   10  -15    8 o   32.914   4.2845   40.268   5.4110   25.560   6.6443 14.70738 8.568900 
1 1 1   10  -15    9 o   67.662   3.5803   65.658   5.4298   69.666   4.6683 -4.008148 7.160691 
1 1 1   10  -15   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -15   11 o   32.973   4.6625   33.107   6.5604   32.839   6.6268 0.2676010 9.324922 
1 1 1   10  -15   12 o   25.417   5.0402   27.433   4.5017   23.401   9.0194 4.032658 10.08044 
1 1 1   10  -15   13 o   20.717   4.6451   17.727   5.8538   23.706   7.2139 -5.978796 9.290126 
1 1 1   10  -15   14 o   20.942   5.8680   18.708   7.4814   23.177   9.0421 -4.469633 11.73591 
1 1 1   10  -15   15 f   18.455   5.3015   19.598   7.7696   17.312   7.2151 2.285204 10.60303 
1 1 1   10  -15   16 o   17.238   5.1437   16.590   6.3060   17.885   8.1281 -1.294697 10.28746 
1 1 1   10  -15   17 o   17.656   5.2235   18.377   7.6646   16.936   7.0988 1.440605 10.44692 
1 1 1   10  -15   18 o   15.311   4.4264   17.269   6.2619   13.354   6.2578 3.914507 8.852705 
1 1 1   10  -14    0 o   89.994   3.2255   89.339   4.6485   90.648   4.4729 -1.308846 6.451001 
1 1 1   10  -14    1 o   36.862   2.6442   36.372   3.4030   37.352   4.0479 -0.9803505 5.288337 
1 1 1   10  -14    2 f   19.094   3.9866   21.206   5.5782   16.981   5.6968 4.225702 7.973114 
1 1 1   10  -14    3 o   14.620   3.8453   18.022   5.8261   11.217   5.0201 6.804976 7.690541 
1 1 1   10  -14    4 o   76.984   2.8185   75.489   3.8623   78.480   4.1058 -2.991203 5.636964 
1 1 1   10  -14    5 o   92.480   3.0284   90.624   4.5244   94.336   4.0268 -3.711906 6.056813 
1 1 1   10  -14    6 o   25.350   3.7597   26.174   5.0148   24.525   5.6029 1.649361 7.519315 
1 1 1   10  -14    7 o   48.653   3.3167   48.130   5.1532   49.177   4.1769 -1.046902 6.633418 
1 1 1   10  -14    8 o   46.851   3.5018   45.442   3.2688   48.260   6.1939 -2.817768 7.003571 
1 1 1   10  -14    9 o   54.373   3.4712   69.446   3.0353   39.301   6.2436 30.14512 6.942353 
1 1 1   10  -14   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -14   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -14   12 o   18.778   4.5128   13.806   5.5446   23.750   7.1217 -9.944215 9.025577 
1 1 1   10  -14   13 o   19.228   5.5496   19.910   7.6694   18.546   8.0232 1.363672 11.09921 
1 1 1   10  -14   14 o   22.895   5.3411   20.548   7.7637   25.242   7.3373 -4.693691 10.68227 
1 1 1   10  -14   15 o   36.506   3.8560   37.828   4.0624   35.184   6.5553 2.643940 7.712045 
1 1 1   10  -14   16 o   69.212   4.3947   67.686   6.3537   70.737   6.0734 -3.051338 8.789495 
1 1 1   10  -14   17 o   27.718   6.0616   33.765   7.8461   21.670   9.2417 12.09501 12.12316 
1 1 1   10  -14   18 o   11.444   3.7678   11.411   5.0871   11.476   5.5594 -0.6437683E-01 7.535562 
1 1 1   10  -14   19 o   20.152   7.9793   20.152   7.9793  ?   ?       ?      ? 
1 1 1   10  -13    0 o   79.202   2.7415   78.131   3.8164   80.273   3.9368 -2.141617 5.482978 
1 1 1   10  -13    1 o   93.745   3.2098   95.434   4.4219   92.056   4.6538 3.378380 6.419559 
1 1 1   10  -13    2 o   85.081   2.7672   82.408   4.0321   87.754   3.7908 -5.346153 5.534322 
1 1 1   10  -13    3 o   58.592   2.3220   57.179   3.4842   60.005   3.0705 -2.826004 4.644035 
1 1 1   10  -13    4 o   93.363   2.8944   89.812   4.5142   96.914   3.6237 -7.101852 5.788730 
1 1 1   10  -13    5 o  101.968   3.4489  102.806   4.9941  101.130   4.7580 1.675873 6.897811 
1 1 1   10  -13    6 o   61.289   3.1336   61.551   3.9366   61.027   4.8765 0.5236893 6.267151 
1 1 1   10  -13    7 o   12.301   3.7870   13.936   5.6485   10.666   5.0457 3.269677 7.573993 
1 1 1   10  -13    8 o   15.755   4.3002   15.783   5.8660   15.728   6.2894 0.5538368E-01 8.600415 
1 1 1   10  -13    9 o  112.902   4.7507  109.473   7.9422  116.330   5.2153 -6.857002 9.501457 
1 1 1   10  -13   10 o   29.254   4.2245   29.254   4.2245  ?   ?       ?      ? 
1 1 1   10  -13   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -13   12 o   24.359   5.2485   21.294   7.7089   27.424   7.1245 -6.129627 10.49693 
1 1 1   10  -13   13 o   37.969   4.0633   41.306   5.8122   34.632   5.6798 6.674114 8.126610 
1 1 1   10  -13   14 o   34.327   4.6271   34.533   7.4813   34.121   5.4469 0.4123650 9.254114 
1 1 1   10  -13   15 o   21.770   4.4835   24.397   5.3546   19.143   7.1926 5.253836 8.966904 
1 1 1   10  -13   16 f   17.750   5.1180   17.494   7.3900   18.007   7.0825 -0.5131416 10.23590 
1 1 1   10  -13   17 o   17.385   5.1129   17.835   7.4893   16.934   6.9626 0.9017029 10.22581 
1 1 1   10  -13   18 o   25.883   5.7525   24.401   8.2704   27.364   7.9978 -2.963476 11.50492 
1 1 1   10  -13   19 o   14.380   4.6946   14.824   6.8348   13.936   6.4377 0.8887663 9.389273 
1 1 1   10  -13   20 o   15.770   5.0129   17.286   7.5432   14.254   6.6043 3.032270 10.02582 
1 1 1   10  -12    0 o  114.141   3.6380  114.875   5.1104  113.406   5.1792 1.468697 7.276023 
1 1 1   10  -12    1 o   22.334   3.7284   22.442   5.4160   22.225   5.1255 0.2162571 7.456790 
1 1 1   10  -12    2 o   37.385   2.5331   39.049   3.5500   35.721   3.6145 3.327423 5.066260 
1 1 1   10  -12    3 o  109.816   3.9849  109.986   5.5279  109.646   5.7411 0.3409653 7.969808 
1 1 1   10  -12    4 o   65.763   2.6490   60.365   4.1633   71.160   3.2765 -10.79510 5.297953 
1 1 1   10  -12    5 o   52.063   2.3539   49.931   3.4636   54.196   3.1885 -4.265152 4.707717 
1 1 1   10  -12    6 o  108.207   3.6942  108.036   5.7420  108.379   4.6493 -0.3431091 7.388301 
1 1 1   10  -12    7 f   25.171   3.6686   20.912   5.5746   29.431   4.7705 -8.518505 7.337159 
1 1 1   10  -12    8 o   32.835   3.2116   31.657   4.3595   34.012   4.7172 -2.355652 6.423215 
1 1 1   10  -12    9 o   85.171   2.9543   84.424   3.8028   85.919   4.5223 -1.495712 5.908697 
1 1 1   10  -12   10 o   32.649   3.5056   33.663   4.1483   31.634   5.6522 2.029396 7.011111 
1 1 1   10  -12   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -12   12 f   68.842   3.9842   69.718   4.8998   67.965   6.2838 1.752655 7.968359 
1 1 1   10  -12   13 o   32.522   4.4289   30.032   7.3327   35.011   4.9692 -4.978649 8.857836 
1 1 1   10  -12   14 o   26.290   5.8470   27.915   7.6124   24.665   8.8771 3.250704 11.69406 
1 1 1   10  -12   15 f   40.623   3.2976   41.346   3.9351   39.899   5.2927 1.446884 6.595246 
1 1 1   10  -12   16 o   18.173   5.5356   17.837   7.4417   18.509   8.1972 -0.6729412 11.07125 
1 1 1   10  -12   17 o   20.292   5.0012   15.796   5.7879   24.788   8.1578 -8.991651 10.00246 
1 1 1   10  -12   18 o   28.966   4.8949   40.366   6.5807   17.567   7.2480 22.79924 9.789762 
1 1 1   10  -12   19 o   30.214   4.4534   27.609   5.2650   32.819   7.1841 -5.209471 8.906824 
1 1 1   10  -12   20 o   14.976   4.8488   17.049   7.4877   12.903   6.1626 4.145716 9.697536 
1 1 1   10  -12   21 o   13.904   4.4396   11.914   5.4384   15.894   7.0190 -3.980074 8.879297 
1 1 1   10  -11    0 o  104.905   3.5772  101.701   5.6538  108.108   4.3842 -6.407166 7.154480 
1 1 1   10  -11    1 o   87.226   2.8238   86.477   4.3286   87.975   3.6276 -1.498116 5.647643 
1 1 1   10  -11    2 o   69.552   2.4072   68.342   3.7819   70.763   2.9793 -2.420975 4.814487 
1 1 1   10  -11    3 o   27.793   3.0414   27.711   4.5263   27.876   4.0636 -0.1641159 6.082754 
1 1 1   10  -11    4 o   71.196   2.3267   75.757   3.3407   66.635   3.2393 9.121941 4.653346 
1 1 1   10  -11    5 o   48.585   2.4084   49.329   3.0621   47.842   3.7182 1.487072 4.816782 
1 1 1   10  -11    6 o   68.100   2.6027   64.888   3.5308   71.311   3.8250 -6.423508 5.205488 
1 1 1   10  -11    7 o   66.552   2.7184   66.107   3.9322   66.997   3.7546 -0.8893890 5.436833 
1 1 1   10  -11    8 o   93.371   3.3252   90.669   4.5794   96.072   4.8225 -5.402428 6.650401 
1 1 1   10  -11    9 o   59.623   2.9988   67.000   3.2128   52.246   5.0645 14.75395 5.997561 
1 1 1   10  -11   10 o   13.730   4.0819   14.179   5.8157   13.280   5.7295 0.8990135 8.163883 
1 1 1   10  -11   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -11   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -11   13 o   62.764   3.2805   60.434   5.3302   65.094   3.8256 -4.659966 6.560966 
1 1 1   10  -11   14 o   24.761   4.8067   34.002   7.0233   15.520   6.5643 18.48250 9.613330 
1 1 1   10  -11   15 o   21.382   4.5294   21.782   5.9078   20.983   6.8673 0.7984962 9.058842 
1 1 1   10  -11   16 o   17.426   5.0610   17.847   7.4727   17.006   6.8273 0.8412380 10.12197 
1 1 1   10  -11   17 o   71.000   3.2185   70.995   3.8610   71.006   5.1506 -0.1080322E-01 6.437070 
1 1 1   10  -11   18 o   21.074   5.5431   22.403   8.1967   19.744   7.4645 2.658331 11.08622 
1 1 1   10  -11   19 o   28.322   4.7276   30.356   4.8934   26.288   8.0905 4.067499 9.455207 
1 1 1   10  -11   20 o   20.315   5.6325   22.331   8.4193   18.300   7.4842 4.030340 11.26494 
1 1 1   10  -11   21 o   16.850   4.6326   17.988   6.1549   15.712   6.9253 2.275462 9.265122 
1 1 1   10  -11   22 o   37.404   5.4618   37.197   5.6278   37.610   9.3623 -0.4128952 10.92360 
1 1 1   10  -11   23 o   16.252   5.2286   17.416   7.7011   15.088   7.0744 2.327329 10.45721 
1 1 1   10  -10    0 o   65.684   2.4846   63.757   3.4504   67.611   3.5758 -3.854824 4.969127 
1 1 1   10  -10    1 o   84.817   2.5562   81.775   3.6386   87.859   3.5912 -6.083893 5.112362 
1 1 1   10  -10    2 o  114.665   3.4063  115.543   5.0149  113.786   4.6110 1.756813 6.812549 
1 1 1   10  -10    3 o   69.091   2.3693   70.035   3.3108   68.146   3.3900 1.889267 4.738547 
1 1 1   10  -10    4 o   80.079   2.7528   79.565   3.9349   80.593   3.8507 -1.028252 5.505579 
1 1 1   10  -10    5 o   78.176   2.9616   79.403   3.5423   76.948   4.7471 2.455246 5.923114 
1 1 1   10  -10    6 o  150.093   4.3643  149.518   6.0498  150.668   6.2918 -1.150574 8.728532 
1 1 1   10  -10    7 o   95.620   3.4333   94.710   4.8204   96.530   4.8902 -1.820320 6.866583 
1 1 1   10  -10    8 o   74.090   2.7737   72.694   3.8610   75.485   3.9831 -2.790474 5.547331 
1 1 1   10  -10    9 o  146.177   4.5771  148.285   6.0533  144.068   6.8670 4.217468 9.154157 
1 1 1   10  -10   10 f   64.747   2.8342   63.035   3.6009   66.460   4.3776 -3.425724 5.668343 
1 1 1   10  -10   11 o   87.791   4.2761   87.791   4.2761  ?   ?       ?      ? 
1 1 1   10  -10   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10  -10   13 f   68.723   2.6891   65.951   3.6769   71.496   3.9249 -5.545792 5.378129 
1 1 1   10  -10   14 o   27.659   4.3624   40.678   6.1051   14.641   6.2331 26.03714 8.724886 
1 1 1   10  -10   15 o   24.216   4.4868   19.448   5.6219   28.984   6.9942 -9.535421 8.973550 
1 1 1   10  -10   16 o   24.515   4.7087   34.956   7.0556   14.075   6.2374 20.88113 9.417301 
1 1 1   10  -10   17 o   85.736   3.3033   84.623   3.9487   86.848   5.2967 -2.225075 6.606603 
1 1 1   10  -10   18 o   47.663   4.0804   55.823   5.3381   39.503   6.1727 16.31927 8.160752 
1 1 1   10  -10   19 o   67.923   3.2227   68.469   3.6363   67.378   5.3218 1.090889 6.445456 
1 1 1   10  -10   20 o   56.990   4.0245   51.788   6.3975   62.193   4.8846 -10.40561 8.048991 
1 1 1   10  -10   21 o   29.363   3.8005   45.467   4.3470   13.258   6.2354 32.20935 7.601069 
1 1 1   10  -10   22 f   36.329   4.5519   37.829   4.6603   34.829   7.8205 3.000023 9.103820 
1 1 1   10  -10   23 o   15.965   5.1008   16.963   7.5441   14.968   6.8673 1.995436 10.20165 
1 1 1   10  -10   24 o   15.548   5.0449   17.732   7.8206   13.364   6.3752 4.367732 10.08983 
1 1 1   10   -9    0 o  115.046   3.7589  113.910   5.5375  116.182   5.0847 -2.271225 7.517808 
1 1 1   10   -9    1 o   47.461   1.9265   48.506   2.4264   46.416   2.9931 2.090263 3.853039 
1 1 1   10   -9    2 o  162.181   5.2785  161.836   7.7436  162.527   7.1754 -0.6914978 10.55699 
1 1 1   10   -9    3 o  125.848   4.0187  126.851   5.9606  124.845   5.3916 2.006279 8.037306 
1 1 1   10   -9    4 o   94.654   3.1630   93.927   4.6619   95.382   4.2762 -1.455032 6.326097 
1 1 1   10   -9    5 o   41.425   2.0786   41.615   2.8648   41.235   3.0126 0.3794823 4.157271 
1 1 1   10   -9    6 o   76.253   2.4862   77.485   3.5148   75.022   3.5173 2.462921 4.972499 
1 1 1   10   -9    7 o  134.262   5.1212  126.089   7.8203  142.436   6.6143 -16.34674 10.24236 
1 1 1   10   -9    8 f   41.500   2.7512   40.530   3.7534   42.471   4.0234 -1.940807 5.502330 
1 1 1   10   -9    9 o   63.333   2.6616   64.354   3.6189   62.311   3.9038 2.042889 5.323216 
1 1 1   10   -9   10 o  101.695   3.4538  100.094   4.5575  103.296   5.1908 -3.201866 6.907650 
1 1 1   10   -9   11 o   49.288   2.8579   46.191   4.0141   52.385   4.0692 -6.193909 5.715867 
1 1 1   10   -9   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -9   13 o   20.377   4.3962   24.150   5.9012   16.603   6.5177 7.547407 8.792320 
1 1 1   10   -9   14 o   68.656   2.5549   67.704   3.8780   69.607   3.3274 -1.903183 5.109857 
1 1 1   10   -9   15 o   38.306   3.3726   36.966   4.0483   39.645   5.3952 -2.678795 6.745138 
1 1 1   10   -9   16 o   41.502   4.6368   46.533   3.4845   36.471   8.5941 10.06165 9.273607 
1 1 1   10   -9   17 o   43.284   3.8905   42.889   6.0772   43.679   4.8591 -0.7898865 7.780969 
1 1 1   10   -9   18 o   26.131   4.2286   33.451   4.2463   18.811   7.3139 14.64078 8.457220 
1 1 1   10   -9   19 o   38.595   4.6164   38.364   7.2403   38.826   5.7293 -0.4617767 9.232894 
1 1 1   10   -9   20 o   27.236   5.6150   27.551   8.3576   26.921   7.5009 0.6297035 11.22999 
1 1 1   10   -9   21 o   21.136   5.6644   17.641   6.2254   24.631   9.4650 -6.990566 11.32876 
1 1 1   10   -9   22 f   16.221   4.6908   14.789   5.9969   17.653   7.2148 -2.863556 9.381644 
1 1 1   10   -9   23 o   17.170   5.3051   17.321   7.6245   17.020   7.3786 0.3010559 10.61020 
1 1 1   10   -9   24 o   22.138   5.8115   28.147   9.0977   16.128   7.2338 12.01879 11.62310 
1 1 1   10   -9   25 o   22.075   6.0063   20.484   8.3871   23.667   8.5999 -3.182472 12.01255 
1 1 1   10   -8    0 o   81.410   2.7033   81.415   3.9620   81.404   3.6787 0.1091766E-01 5.406548 
1 1 1   10   -8    1 o  210.145   6.0170  207.978   8.7021  212.311   8.3121 -4.332962 12.03405 
1 1 1   10   -8    2 o  156.079   4.6420  158.495   6.2233  153.663   6.8894 4.831207 9.284082 
1 1 1   10   -8    3 o  148.872   4.8433  149.544   7.1121  148.200   6.5764 1.344208 9.686605 
1 1 1   10   -8    4 o  101.030   3.7663  102.606   4.9282   99.453   5.6968 3.152901 7.532633 
1 1 1   10   -8    5 o   82.602   2.7169   81.580   3.9390   83.625   3.7432 -2.045143 5.433880 
1 1 1   10   -8    6 o   30.469   2.7278   31.366   3.8779   29.572   3.8373 1.794235 5.455571 
1 1 1   10   -8    7 o  187.956   5.9094  187.757   9.0236  188.155   7.6327 -0.3978729 11.81873 
1 1 1   10   -8    8 o  213.847   7.3120  214.602   10.028  213.092   10.645 1.509979 14.62402 
1 1 1   10   -8    9 o  104.626   4.1304  103.841   6.3560  105.411   5.2767 -1.570763 8.260881 
1 1 1   10   -8   10 o   89.612   3.2085   90.822   4.2125   88.401   4.8407 2.421021 6.416996 
1 1 1   10   -8   11 o   81.439   3.0221   81.512   4.1565   81.366   4.3882 0.1462708 6.044249 
1 1 1   10   -8   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -8   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -8   14 o   35.286   3.4302   35.419   4.4244   35.154   5.2430 0.2657280 6.860335 
1 1 1   10   -8   15 o   68.253   3.1913   74.625   3.9704   61.882   4.9972 12.74291 6.382503 
1 1 1   10   -8   16 o   34.271   3.3918   33.661   4.1944   34.881   5.3315 -1.219463 6.783646 
1 1 1   10   -8   17 o   57.732   3.6289   60.024   5.3073   55.441   4.9506 4.582390 7.257790 
1 1 1   10   -8   18 o   31.386   4.1877   33.216   4.1599   29.557   7.2693 3.658594 8.375452 
1 1 1   10   -8   19 o   47.187   3.9938   44.706   6.1583   49.667   5.0870 -4.961040 7.987652 
1 1 1   10   -8   20 o   56.463   3.5958   72.300   3.4851   40.626   6.2906 31.67424 7.191500 
1 1 1   10   -8   21 f   42.062   3.8574   42.285   4.3785   41.839   6.3520 0.4457512 7.714805 
1 1 1   10   -8   22 o   29.775   5.7851   29.131   8.4937   30.418   7.8567 -1.286921 11.57027 
1 1 1   10   -8   23 o   17.002   5.1965   16.038   7.2783   17.966   7.4189 -1.928316 10.39298 
1 1 1   10   -8   24 o   15.109   5.0826   14.477   6.8193   15.741   7.5384 -1.264201 10.16516 
1 1 1   10   -8   25 o   12.702   4.1385   11.278   5.2257   14.126   6.4188 -2.847439 8.277004 
1 1 1   10   -7    0 o  134.039   3.9736  133.446   5.6608  134.632   5.5780 -1.185089 7.947257 
1 1 1   10   -7    1 o   63.207   2.2273   64.383   3.3959   62.031   2.8830 2.351810 4.454656 
1 1 1   10   -7    2 o  123.132   3.6859  123.915   4.9146  122.350   5.4946 1.564812 7.371844 
1 1 1   10   -7    3 o   78.156   2.5639   77.194   3.8192   79.118   3.4216 -1.923531 5.127772 
1 1 1   10   -7    4 o  203.699   6.2331  210.449   9.1177  196.949   8.5014 13.49980 12.46619 
1 1 1   10   -7    5 o   48.550   2.1378   49.331   3.2555   47.768   2.7716 1.562496 4.275534 
1 1 1   10   -7    6 o   70.610   2.6299   71.258   4.0828   69.962   3.3161 1.295349 5.259790 
1 1 1   10   -7    7 o   84.174   2.7439   83.983   4.0583   84.366   3.6940 -0.3829193 5.487736 
1 1 1   10   -7    8 o   69.364   2.3914   69.397   3.5067   69.331   3.2524 0.6675720E-01 4.782814 
1 1 1   10   -7    9 o  120.811   4.5153  126.031   5.9888  115.591   6.7590 10.43998 9.030531 
1 1 1   10   -7   10 o  116.169   3.8355  112.918   5.0848  119.419   5.7436 -6.501373 7.670964 
1 1 1   10   -7   11 o   25.116   3.9759   25.222   5.7241   25.011   5.5195 0.2107868 7.951759 
1 1 1   10   -7   12 o   85.478   4.1308   85.478   4.1308  ?   ?       ?      ? 
1 1 1   10   -7   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -7   14 o   65.629   2.6590   66.845   3.2894   64.412   4.1787 2.433212 5.318045 
1 1 1   10   -7   15 o   71.525   3.0050   67.583   3.6252   75.467   4.7935 -7.884026 6.009971 
1 1 1   10   -7   16 o   50.568   2.8468   49.678   3.8505   51.459   4.1941 -1.781132 5.693554 
1 1 1   10   -7   17 o   30.572   3.4875   33.724   4.0769   27.419   5.6595 6.305428 6.975049 
1 1 1   10   -7   18 o   66.979   3.7193   66.985   5.9363   66.973   4.4824 0.1261139E-01 7.438511 
1 1 1   10   -7   19 o   49.539   3.8970   55.052   5.1639   44.026   5.8379 11.02602 7.794045 
1 1 1   10   -7   20 o   54.658   3.0494   55.231   3.7314   54.085   4.8240 1.146465 6.098745 
1 1 1   10   -7   21 o   22.533   5.6034   19.556   7.9824   25.511   7.8661 -5.955015 11.20686 
1 1 1   10   -7   22 o   59.865   3.9461   57.141   6.0401   62.589   5.0798 -5.448685 7.892230 
1 1 1   10   -7   23 o   34.634   6.2797   31.739   8.3756   37.529   9.3589 -5.789644 12.55940 
1 1 1   10   -7   24 o   14.261   4.3860   13.616   5.8271   14.905   6.5568 -1.288657 8.771921 
1 1 1   10   -7   25 o   21.653   5.2011   19.770   6.5143   23.536   8.1097 -3.766453 10.40211 
1 1 1   10   -7   26 o   19.869   5.1190   22.049   6.8977   17.689   7.5657 4.359810 10.23806 
1 1 1   10   -6    0 o   82.844   2.5904   83.425   3.7954   82.264   3.5263 1.161324 5.180716 
1 1 1   10   -6    1 o  177.113   5.8249  177.507   8.6329  176.719   7.8223 0.7879791 11.64970 
1 1 1   10   -6    2 o  150.615   4.5308  151.530   7.1561  149.700   5.5589 1.830444 9.061555 
1 1 1   10   -6    3 o   22.180   3.0514   27.190   3.9025   17.169   4.6918 10.02036 6.102699 
1 1 1   10   -6    4 o  142.795   4.7588  138.241   6.3568  147.349   7.0834 -9.107681 9.517593 
1 1 1   10   -6    5 o   21.746   3.2976   25.066   2.8716   18.426   5.9373 6.639578 6.595257 
1 1 1   10   -6    6 o   84.602   2.5520   85.719   3.7431   83.485   3.4697 2.234291 5.103940 
1 1 1   10   -6    7 o   50.302   2.2924   49.939   2.7775   50.666   3.6477 -0.7269974 4.584781 
1 1 1   10   -6    8 o   62.198   2.5231   62.654   3.3341   61.742   3.7878 0.9121628 5.046160 
1 1 1   10   -6    9 o   90.602   4.4525  118.458   5.9314   62.747   6.6421 55.71076 8.905009 
1 1 1   10   -6   10 o  126.262   4.2269  125.653   6.3840  126.871   5.5418 -1.217270 8.453828 
1 1 1   10   -6   11 o   35.251   2.9344   33.227   3.7586   37.274   4.5072 -4.047195 5.868766 
1 1 1   10   -6   12 o   77.209   2.5074   78.591   3.5752   75.826   3.5164 2.765556 5.014724 
1 1 1   10   -6   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -6   14 o  103.380   3.5427  101.077   4.4371  105.683   5.5239 -4.606110 7.085301 
1 1 1   10   -6   15 f   93.359   4.7178   93.359   4.7178  ?   ?       ?      ? 
1 1 1   10   -6   16 o   96.207   3.5875   93.601   4.4663   98.813   5.6154 -5.211441 7.174981 
1 1 1   10   -6   17 o   41.077   3.1663   37.707   4.4064   44.447   4.5482 -6.740047 6.332599 
1 1 1   10   -6   18 o   26.113   3.9390   32.714   4.0847   19.512   6.7364 13.20148 7.878060 
1 1 1   10   -6   19 f   34.644   3.5060   35.235   4.1835   34.052   5.6274 1.182495 7.012094 
1 1 1   10   -6   20 o   48.488   3.9432   50.602   5.8604   46.375   5.2774 4.226254 7.886399 
1 1 1   10   -6   21 o   33.262   5.2599   36.748   7.4397   29.776   7.4376 6.971331 10.51983 
1 1 1   10   -6   22 o   22.329   4.9032   22.644   6.4516   22.014   7.3853 0.6298428 9.806404 
1 1 1   10   -6   23 o   57.616   3.1487   58.390   4.1713   56.841   4.7177 1.549091 6.297337 
1 1 1   10   -6   24 o   45.295   3.5667   46.940   4.4617   43.649   5.5659 3.290760 7.133450 
1 1 1   10   -6   25 o   14.332   4.4139   14.874   6.1135   13.790   6.3684 1.083692 8.827871 
1 1 1   10   -6   26 o   14.701   4.3027   17.686   6.5100   11.717   5.6277 5.969096 8.605304 
1 1 1   10   -6   27 o   15.328   4.5120   11.204   5.2546   19.453   7.3364 -8.249084 9.024046 
1 1 1   10   -5    0 o  153.509   4.6466  153.120   6.5799  153.898   6.5628 -0.7786407 9.293283 
1 1 1   10   -5    1 o  141.654   4.4925  145.715   6.3305  137.594   6.3762 8.120483 8.985048 
1 1 1   10   -5    2 f  137.841   4.7571  139.071   6.6039  136.612   6.8491 2.459259 9.514295 
1 1 1   10   -5    3 o  116.092   3.5987  114.363   5.6927  117.822   4.4040 -3.458748 7.197353 
1 1 1   10   -5    4 o   49.455   2.0531   50.804   3.0148   48.106   2.7877 2.697308 4.106139 
1 1 1   10   -5    5 o   34.579   2.6259   35.693   3.4085   33.465   3.9954 2.227501 5.251783 
1 1 1   10   -5    6 o   87.110   3.1770   89.148   4.5154   85.071   4.4704 4.076492 6.353971 
1 1 1   10   -5    7 o   76.188   2.8192   76.590   3.9158   75.786   4.0569 0.8047333 5.638443 
1 1 1   10   -5    8 o   38.305   2.4855   45.991   3.2882   30.618   3.7280 15.37400 4.970929 
1 1 1   10   -5    9 o  163.253   4.9651  166.760   7.4584  159.747   6.5558 7.012772 9.930115 
1 1 1   10   -5   10 o   52.960   2.4389   52.003   3.2389   53.917   3.6472 -1.913811 4.877773 
1 1 1   10   -5   11 o  134.674   4.9774  132.667   6.9305  136.682   7.1459 -4.014832 9.954706 
1 1 1   10   -5   12 o  149.268   4.9783  153.000   7.2493  145.537   6.8249 7.462799 9.956503 
1 1 1   10   -5   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -5   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -5   15 o   15.561   4.1384   16.117   5.6463   15.006   6.0518 1.110289 8.276826 
1 1 1   10   -5   16 o  124.307   4.6167  134.615   6.1459  113.998   6.8907 20.61626 9.233359 
1 1 1   10   -5   17 o  112.865   4.1024  111.572   5.5891  114.159   6.0067 -2.587219 8.204829 
1 1 1   10   -5   18 o   80.845   3.2046   83.060   3.9212   78.630   5.0698 4.429535 6.409249 
1 1 1   10   -5   19 o   36.914   3.8913   39.618   4.1906   34.210   6.5581 5.408520 7.782642 
1 1 1   10   -5   20 o   55.750   2.9746   54.519   3.3638   56.980   4.9069 -2.461365 5.949176 
1 1 1   10   -5   21 o   84.867   3.0399   84.612   4.0137   85.122   4.5667 -0.5105133 6.079890 
1 1 1   10   -5   22 o   44.256   3.2244   45.884   3.9535   42.629   5.0948 3.255234 6.448849 
1 1 1   10   -5   23 o   19.444   4.7526   20.849   6.3887   18.039   7.0381 2.810698 9.505284 
1 1 1   10   -5   24 o   24.006   4.1409   35.358   5.7529   12.655   5.9574 22.70372 8.281713 
1 1 1   10   -5   25 o   33.918   4.6533   31.909   6.4637   35.927   6.6958 -4.017227 9.306610 
1 1 1   10   -5   26 o   22.900   5.2426   22.865   6.7968   22.935   7.9840 -0.7025146E-01 10.48523 
1 1 1   10   -5   27 o   14.858   4.5837   15.509   6.4666   14.206   6.4979 1.302746 9.167335 
1 1 1   10   -5   28 o   16.960   4.9499   16.428   6.5971   17.491   7.3813 -1.063351 9.899703 
1 1 1   10   -4    0 o  119.129   3.2011  115.729   4.8235  122.529   4.2099 -6.799782 6.402291 
1 1 1   10   -4    1 o   33.414   1.9814   33.324   3.1249   33.503   2.4369 -0.1787491 3.962765 
1 1 1   10   -4    2 o  223.375   7.5348  222.716   10.235  224.034   11.060 -1.317657 15.06966 
1 1 1   10   -4    3 o  106.821   3.4881  105.996   4.9479  107.646   4.9179 -1.650299 6.976218 
1 1 1   10   -4    4 o   90.619   3.2028  102.902   4.5948   78.336   4.4632 24.56674 6.405608 
1 1 1   10   -4    5 o  111.426   3.8496  113.498   5.3375  109.355   5.5487 4.143822 7.699174 
1 1 1   10   -4    6 f   74.125   2.8093   74.254   3.8972   73.996   4.0472 0.2585373 5.618562 
1 1 1   10   -4    7 o  134.165   4.3187  136.306   5.4969  132.024   6.6625 4.281937 8.637403 
1 1 1   10   -4    8 o   19.233   4.1762   16.208   5.7720   22.258   6.0371 -6.050175 8.352404 
1 1 1   10   -4    9 o  139.988   4.7299  153.361   6.1335  126.616   7.2019 26.74522 9.459722 
1 1 1   10   -4   10 o   99.695   3.7614   93.799   6.0834  105.592   4.4254 -11.79282 7.522752 
1 1 1   10   -4   11 o   97.272   3.1714   95.640   4.5525   98.904   4.4166 -3.264381 6.342850 
1 1 1   10   -4   12 o   92.147   4.0488   92.147   4.0488  ?   ?       ?      ? 
1 1 1   10   -4   13 o  109.160   5.3642  109.160   5.3642  ?   ?       ?      ? 
1 1 1   10   -4   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -4   15 o   39.198   3.1004   39.783   4.1648   38.614   4.5939 1.168308 6.200725 
1 1 1   10   -4   16 f   83.274   3.0840   80.734   3.9015   85.814   4.7774 -5.080582 6.168077 
1 1 1   10   -4   17 o   45.043   3.8083   60.522   3.6337   29.565   6.6940 30.95751 7.616693 
1 1 1   10   -4   18 o   71.428   3.0998   68.179   3.7828   74.676   4.9118 -6.497147 6.199605 
1 1 1   10   -4   19 o   83.635   3.3680   83.005   4.2861   84.265   5.1965 -1.259560 6.736012 
1 1 1   10   -4   20 o   32.408   3.9855   35.864   4.6705   28.951   6.4594 6.912481 7.971037 
1 1 1   10   -4   21 o   63.911   5.8355  102.193   7.0586   25.630   9.2946 76.56364 11.67104 
1 1 1   10   -4   22 o   62.981   3.5728   59.986   5.6679   65.976   4.3513 -5.989536 7.145581 
1 1 1   10   -4   23 o   19.576   5.4026   20.288   8.0494   18.864   7.2083 1.424084 10.80518 
1 1 1   10   -4   24 o   50.077   4.0093   51.994   6.0318   48.159   5.2834 3.835060 8.018546 
1 1 1   10   -4   25 o   56.057   4.5341   60.754   6.1681   51.361   6.6473 9.393848 9.068199 
1 1 1   10   -4   26 o   26.525   5.8733   29.137   8.6967   23.913   7.8962 5.224302 11.74663 
1 1 1   10   -4   27 o   24.775   5.9885   26.025   8.9770   23.525   7.9287 2.500214 11.97709 
1 1 1   10   -4   28 o   17.471   4.6760   21.502   6.8927   13.439   6.3205 8.063338 9.351920 
1 1 1   10   -4   29 o   13.698   4.6270   12.841   5.8515   14.554   7.1690 -1.713580 9.253903 
1 1 1   10   -3    0 o   83.497   2.4671   84.104   3.6135   82.891   3.3598 1.213387 4.934157 
1 1 1   10   -3    1 o  196.811   5.3759  197.094   7.8473  196.529   7.3498 0.5654449 10.75178 
1 1 1   10   -3    2 o  212.791   6.0322  217.907   8.2780  207.675   8.7764 10.23170 12.06443 
1 1 1   10   -3    3 f  427.032   16.805  420.355   26.074  433.709   21.208 -13.35440 33.60998 
1 1 1   10   -3    4 o  139.447   4.2693  142.622   5.9997  136.271   6.0756 6.350372 8.538692 
1 1 1   10   -3    5 o  128.121   4.2452  135.171   5.7957  121.071   6.2046 14.09956 8.490422 
1 1 1   10   -3    6 o   67.755   2.3286   67.478   3.5083   68.032   3.0627 -0.5534821 4.657118 
1 1 1   10   -3    7 o  201.711   5.7633  201.645   8.2206  201.778   8.0798 -0.1325836 11.52657 
1 1 1   10   -3    8 o  189.797   5.3377  190.313   7.9966  189.280   7.0724 1.032928 10.67538 
1 1 1   10   -3    9 o  219.264   6.6206  208.821   9.9178  229.707   8.7731 -20.88564 13.24122 
1 1 1   10   -3   10 o  146.741   3.9796  153.266   5.2440  140.215   5.9874 13.05080 7.959177 
1 1 1   10   -3   11 o   62.516   2.4031   61.695   3.5069   63.337   3.2866 -1.642090 4.806194 
1 1 1   10   -3   12 o  161.677   6.1597  207.011   7.8865  116.344   9.4643 90.66721 12.31949 
1 1 1   10   -3   13 o   83.779   2.9640   83.988   4.3215   83.570   4.0578 0.4175415 5.927968 
1 1 1   10   -3   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -3   15 o  128.436   6.6068  ?   ?   128.436   6.6068      ?      ? 
1 1 1   10   -3   16 f   55.876   2.6390   57.003   3.1246   54.749   4.2537 2.253757 5.277966 
1 1 1   10   -3   17 o   67.370   3.0959   73.168   3.5615   61.571   5.0649 11.59681 6.191748 
1 1 1   10   -3   18 o   54.045   2.8184   53.951   3.9918   54.140   3.9800 -0.1886597 5.636884 
1 1 1   10   -3   19 o   57.362   2.8313   51.945   4.0356   62.779   3.9722 -10.83354 5.662614 
1 1 1   10   -3   20 o   38.490   3.2004   38.084   3.9765   38.897   5.0156 -0.8131104 6.400715 
1 1 1   10   -3   21 o   22.119   4.4417   22.571   5.8303   21.667   6.7024 0.9041443 8.883410 
1 1 1   10   -3   22 o   55.902   3.6007   65.970   3.7136   45.835   6.1700 20.13437 7.201353 
1 1 1   10   -3   23 o   35.779   4.6715   32.878   5.0569   38.680   7.8562 -5.801071 9.343034 
1 1 1   10   -3   24 o   78.132   3.2523   78.140   3.9505   78.124   5.1676 0.1574707E-01 6.504691 
1 1 1   10   -3   25 o   44.992   3.6715   45.558   4.2464   44.426   5.9906 1.132694 7.343034 
1 1 1   10   -3   26 o   20.143   4.7915   22.845   6.3472   17.442   7.1795 5.402342 9.582902 
1 1 1   10   -3   27 o   24.279   5.9625   24.429   8.7856   24.130   8.0635 0.2986393 11.92503 
1 1 1   10   -3   28 o   15.451   4.9189   13.999   6.7192   16.903   7.1856 -2.903154 9.837709 
1 1 1   10   -3   29 o   20.291   5.4521   19.139   7.1472   21.443   8.2352 -2.304226 10.90420 
1 1 1   10   -2    0 o  255.456   10.235  ?   ?   255.456   10.235      ?      ? 
1 1 1   10   -2    1 o   82.253   2.2368   82.028   3.2313   82.479   3.0939 -0.4502411 4.473607 
1 1 1   10   -2    2 o  392.685   13.258  396.072   16.206  389.299   20.988 6.773804 26.51673 
1 1 1   10   -2    3 o  180.192   4.6587  179.801   6.3329  180.583   6.8344 -0.7817078 9.317443 
1 1 1   10   -2    4 o   99.480   3.1019   95.670   4.7552  103.290   3.9844 -7.619896 6.203785 
1 1 1   10   -2    5 o  148.142   4.2571  141.634   6.5163  154.651   5.4798 -13.01695 8.514151 
1 1 1   10   -2    6 o   57.126   2.1498   56.078   2.9792   58.174   3.1002 -2.095985 4.299664 
1 1 1   10   -2    7 o  159.636   4.6228  157.205   6.6005  162.067   6.4743 -4.862198 9.245690 
1 1 1   10   -2    8 f   72.227   2.3994   71.216   3.6138   73.238   3.1573 -2.022087 4.798727 
1 1 1   10   -2    9 o   35.286   2.0867   36.001   2.7468   34.571   3.1419 1.430286 4.173308 
1 1 1   10   -2   10 o   59.240   2.1265   59.686   2.8118   58.794   3.1908 0.8923569 4.252974 
1 1 1   10   -2   11 o  102.057   3.4104  113.913   4.8947   90.202   4.7503 23.71068 6.820849 
1 1 1   10   -2   12 o   78.628   2.8739   76.712   4.2900   80.544   3.8253 -3.832748 5.747808 
1 1 1   10   -2   13 o  100.175   3.5284  101.953   4.8909   98.397   5.0869 3.556831 7.056700 
1 1 1   10   -2   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -2   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -2   16 o  126.350   4.3981  125.922   5.9816  126.778   6.4492 -0.8559494 8.796108 
1 1 1   10   -2   17 o  122.553   6.1936  122.553   6.1936  ?   ?       ?      ? 
1 1 1   10   -2   18 o   79.222   3.1792   79.907   4.2596   78.537   4.7206 1.369888 6.358302 
1 1 1   10   -2   19 o   49.105   2.9150   48.680   4.0516   49.530   4.1922 -0.8503609 5.830087 
1 1 1   10   -2   20 o  102.690   5.1334  102.690   5.1334  ?   ?       ?      ? 
1 1 1   10   -2   21 o   60.735   3.0645   55.760   4.1541   65.709   4.5065 -9.949154 6.128993 
1 1 1   10   -2   22 o   26.157   5.2040   21.914   8.1272   30.401   6.5019 -8.487217 10.40800 
1 1 1   10   -2   23 o   34.636   4.8923   35.096   7.6360   34.177   6.1182 0.9187927 9.784695 
1 1 1   10   -2   24 o   87.011   4.8205   93.075   7.2694   80.948   6.3329 12.12711 9.641092 
1 1 1   10   -2   25 o   28.770   5.7075   33.992   7.9624   23.548   8.1794 10.44365 11.41504 
1 1 1   10   -2   26 o   19.462   4.5957   24.106   6.3645   14.818   6.6313 9.288409 9.191375 
1 1 1   10   -2   27 o   35.759   3.8597   56.471   3.7092   15.048   6.7698 41.42311 7.719338 
1 1 1   10   -2   28 o   15.809   4.6840   18.001   6.8955   13.617   6.3412 4.384562 9.367970 
1 1 1   10   -2   29 o   17.249   5.2825   21.360   8.6125   13.139   6.1190 8.221317 10.56491 
1 1 1   10   -2   30 o   17.414   4.7556   21.320   7.1713   13.509   6.2478 7.810880 9.511154 
1 1 1   10   -1    0 o  282.513   8.5992  290.240   10.343  274.786   13.741 15.45444 17.19844 
1 1 1   10   -1    1 o  124.115   3.6703  130.158   5.0231  118.072   5.3527 12.08607 7.340527 
1 1 1   10   -1    2 f   40.938   1.7106   42.082   2.1722   39.793   2.6431 2.289394 3.421175 
1 1 1   10   -1    3 o  198.773   5.1438  205.373   6.7256  192.173   7.7846 13.19955 10.28756 
1 1 1   10   -1    4 o  132.876   4.2447  137.515   5.7005  128.236   6.2907 9.279221 8.489384 
1 1 1   10   -1    5 o  228.691   8.5865  228.691   8.5865  ?   ?       ?      ? 
1 1 1   10   -1    6 o  202.881   8.7820  202.881   8.7820  ?   ?       ?      ? 
1 1 1   10   -1    7 o  189.212   6.0426  192.859   8.9533  185.564   8.1174 7.294830 12.08521 
1 1 1   10   -1    8 o  193.606   5.7022  193.562   7.9059  193.649   8.2192 -0.8679199E-01 11.40432 
1 1 1   10   -1    9 o  222.559   6.6324  222.064   9.2613  223.054   9.4966 -0.9904633 13.26489 
1 1 1   10   -1   10 o  261.863   7.4877  257.290   11.137  266.435   10.011 -9.145660 14.97540 
1 1 1   10   -1   11 f   84.766   2.7454   85.083   3.8687   84.449   3.8963 0.6339340 5.490780 
1 1 1   10   -1   12 o  160.845   4.6976  160.830   6.4835  160.860   6.7997 -0.2996826E-01 9.395266 
1 1 1   10   -1   13 o  116.817   3.8220  112.410   5.5104  121.224   5.2978 -8.814064 7.644032 
1 1 1   10   -1   14 o  174.963   7.5758  174.963   7.5758  ?   ?       ?      ? 
1 1 1   10   -1   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   -1   16 o  129.207   3.9760  132.794   5.1654  125.621   6.0459 7.173149 7.951953 
1 1 1   10   -1   17 o  108.656   3.3027  109.559   4.4775  107.753   4.8562 1.806122 6.605331 
1 1 1   10   -1   18 o   77.496   3.1129   80.290   3.8794   74.702   4.8695 5.588600 6.225841 
1 1 1   10   -1   19 o  131.293   4.4499  132.122   5.7141  130.464   6.8230 1.658661 8.899740 
1 1 1   10   -1   20 o   67.006   3.0116   67.557   3.7926   66.455   4.6791 1.102104 6.023132 
1 1 1   10   -1   21 o  100.520   4.0097  104.696   4.9541   96.345   6.3061 8.351295 8.019314 
1 1 1   10   -1   22 o   47.112   3.3224   45.509   3.8715   48.715   5.4004 -3.206367 6.644714 
1 1 1   10   -1   23 o   66.197   3.1102   67.183   3.8319   65.211   4.8999 1.972267 6.220379 
1 1 1   10   -1   24 o   77.310   3.0868   76.256   3.8531   78.365   4.8237 -2.109100 6.173687 
1 1 1   10   -1   25 o   23.454   5.0595   20.067   6.7713   26.841   7.5196 -6.773916 10.11897 
1 1 1   10   -1   26 o   31.593   5.3254   33.596   8.0929   29.590   6.9242 4.005993 10.65084 
1 1 1   10   -1   27 f   32.819   4.3063   33.576   5.0476   32.061   6.9785 1.514973 8.612679 
1 1 1   10   -1   28 o   27.033   4.8496   29.981   5.3897   24.084   8.0640 5.896996 9.699274 
1 1 1   10   -1   29 o   20.003   4.9444   16.350   6.3342   23.655   7.5938 -7.305017 9.888801 
1 1 1   10   -1   30 o   12.720   4.3927   14.573   6.9724   10.867   5.3448 3.706596 8.785331 
1 1 1   10    0    0 o  220.534   6.5701  225.219   8.7108  215.849   9.8379 9.370071 13.14011 
1 1 1   10    0    1 o  217.699   5.9429  215.962   8.1202  219.435   8.6796 -3.472961 11.88586 
1 1 1   10    0    2 o  413.661   22.226  ?   ?   413.661   22.226      ?      ? 
1 1 1   10    0    3 o  147.706   4.0332  148.371   5.5879  147.040   5.8173 1.330780 8.066343 
1 1 1   10    0    4 o  363.214   14.229  363.214   14.229  ?   ?       ?      ? 
1 1 1   10    0    5 o  140.066   3.9833  141.914   5.5240  138.217   5.7405 3.696777 7.966661 
1 1 1   10    0    6 o  265.498   7.7317  257.031   10.860  273.964   11.008 -16.93301 15.46330 
1 1 1   10    0    7 o   40.899   2.2026   44.611   3.2731   37.187   2.9482 7.423855 4.405109 
1 1 1   10    0    8 o  173.308   5.1012  169.868   7.2626  176.748   7.1655 -6.879730 10.20246 
1 1 1   10    0    9 o  120.589   3.5787  120.160   4.9979  121.019   5.1233 -0.8589783 7.157357 
1 1 1   10    0   10 o  139.474   4.4226  115.605   6.9076  163.343   5.5246 -47.73726 8.845149 
1 1 1   10    0   11 o  127.342   3.6511  126.974   5.1490  127.710   5.1779 -0.7361298 7.302239 
1 1 1   10    0   12 o   73.659   2.9797   88.394   4.1900   58.923   4.2378 29.47033 5.959400 
1 1 1   10    0   13 o   40.417   2.3288   42.629   3.1064   38.204   3.4704 4.425392 4.657600 
1 1 1   10    0   14 o   25.841   3.1226   20.005   5.1311   31.677   3.5601 -11.67180 6.245216 
1 1 1   10    0   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   16 o  101.260   4.7322  ?   ?   101.260   4.7322      ?      ? 
1 1 1   10    0   17 o   46.022   2.7823   44.241   3.7437   47.803   4.1170 -3.562462 5.564579 
1 1 1   10    0   18 o   99.510   3.6228  101.297   4.9339   97.723   5.3061 3.573509 7.245517 
1 1 1   10    0   19 o   47.617   2.8754   48.339   3.5726   46.895   4.5064 1.443951 5.750747 
1 1 1   10    0   20 o   32.354   3.9002   34.444   4.2272   30.264   6.5557 4.179592 7.800456 
1 1 1   10    0   21 o  176.096   7.0240  181.587   9.4679  170.605   10.378 10.98233 14.04804 
1 1 1   10    0   22 o   27.798   4.2103   27.970   5.0509   27.625   6.7377 0.3446426 8.420697 
1 1 1   10    0   23 o   30.988   3.8894   27.734   5.4230   34.242   5.5769 -6.508434 7.778840 
1 1 1   10    0   24 o   16.339   4.5001   13.632   5.7771   19.045   6.9014 -5.412479 9.000244 
1 1 1   10    0   25 o   67.206   2.9732   66.713   3.8151   67.699   4.5613 -0.9856720 5.946458 
1 1 1   10    0   26 o   38.661   3.5552   39.080   4.2277   38.242   5.7170 0.8388557 7.110364 
1 1 1   10    0   27 o   35.777   4.1279   23.240   6.6377   48.315   4.9092 -25.07518 8.255844 
1 1 1   10    0   28 o   30.762   5.6871   32.360   8.6202   29.164   7.4207 3.196644 11.37429 
1 1 1   10    0   29 o   27.194   4.9887   26.382   6.7509   28.005   7.3468 -1.623199 9.977424 
1 1 1   10    0   30 o   16.344   4.7997   15.343   6.3011   17.344   7.2419 -2.000383 9.599434 
1 1 1   10    0   31 o   18.655   5.4121   19.594   6.9757   17.717   8.2767 1.876657 10.82425 
1 1 1   10    1    0 o   92.146   3.0068   97.729   3.5571   86.563   4.8487 11.16631 6.013586 
1 1 1   10    1    1 o  201.896   6.0627  209.001   9.5309  194.792   7.4957 14.20973 12.12534 
1 1 1   10    1    2 f  184.307   4.8252  183.315   7.1986  185.299   6.4273 -1.983978 9.650434 
1 1 1   10    1    3 o  267.714   8.5441  290.831   13.078  244.598   10.999 46.23387 17.08818 
1 1 1   10    1    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1    5 o  140.227   4.1542  143.012   5.8920  137.443   5.8577 5.568863 8.308336 
1 1 1   10    1    6 o  301.541   15.234  301.541   15.234  ?   ?       ?      ? 
1 1 1   10    1    7 o   98.216   3.1968  102.235   4.3232   94.197   4.7103 8.038300 6.393518 
1 1 1   10    1    8 o  146.987   4.5389  140.076   6.7058  153.898   6.1188 -13.82222 9.077849 
1 1 1   10    1    9 o  145.269   4.1561  150.390   5.6515  140.149   6.0954 10.24089 8.312230 
1 1 1   10    1   10 o  118.037   3.6923  123.364   5.4286  112.710   5.0063 10.65363 7.384627 
1 1 1   10    1   11 o  149.381   4.3766  150.811   6.0689  147.951   6.3076 2.859985 8.753165 
1 1 1   10    1   12 o  169.278   5.3081  140.850   8.2042  197.707   6.7377 -56.85721 10.61628 
1 1 1   10    1   13 o   57.893   2.1417   58.327   2.8954   57.460   3.1565 0.8666496 4.283347 
1 1 1   10    1   14 o   85.263   2.7267   86.603   3.5586   83.923   4.1322 2.679611 5.453318 
1 1 1   10    1   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   17 o   21.167   4.2209   16.993   6.6885   25.340   5.1506 -8.346100 8.441881 
1 1 1   10    1   18 f   78.356   4.2120   78.356   4.2120  ?   ?       ?      ? 
1 1 1   10    1   19 o  132.750   4.3114  132.048   5.4788  133.452   6.6584 -1.404205 8.622738 
1 1 1   10    1   20 o  124.330   5.7239  124.330   5.7239  ?   ?       ?      ? 
1 1 1   10    1   21 o   89.608   2.8723   84.258   4.4812   94.958   3.5945 -10.70038 5.744678 
1 1 1   10    1   22 o   72.265   4.9419   72.265   4.9419  ?   ?       ?      ? 
1 1 1   10    1   23 o  157.812   6.4993  166.522   8.5471  149.102   9.7934 17.42033 12.99860 
1 1 1   10    1   24 o   37.913   3.4806   36.677   4.5655   39.149   5.2548 -2.472263 6.961108 
1 1 1   10    1   25 o   38.881   3.6528   37.273   4.7509   40.489   5.5498 -3.215385 7.305544 
1 1 1   10    1   26 o   32.792   4.1677   16.929   6.7165   48.656   4.9363 -31.72690 8.335341 
1 1 1   10    1   27 o   14.088   4.4050   12.349   5.5193   15.827   6.8667 -3.478397 8.809913 
1 1 1   10    1   28 o   23.137   4.8502   19.607   6.9285   26.668   6.7892 -7.060812 9.700416 
1 1 1   10    1   29 o   20.701   6.1695   18.846   8.0938   22.557   9.3134 -3.711388 12.33890 
1 1 1   10    1   30 o   19.459   5.1699   19.012   6.9347   19.905   7.6694 -0.8937492 10.33971 
1 1 1   10    1   31 o   15.228   4.9748   15.853   7.4139   14.604   6.6356 1.248932 9.949686 
1 1 1   10    2    0 o  118.226   3.2177  117.100   4.8502  119.352   4.2296 -2.252197 6.435372 
1 1 1   10    2    1 o  107.562   3.2266  113.848   4.4893  101.277   4.6358 12.57083 6.453234 
1 1 1   10    2    2 o  122.501   3.6297  126.351   4.6275  118.651   5.5932 7.699715 7.259343 
1 1 1   10    2    3 o   82.681   2.5569   85.959   3.5236   79.404   3.7060 6.555351 5.113715 
1 1 1   10    2    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2    5 o  147.877   4.6766  141.725   6.4907  154.030   6.7346 -12.30510 9.353293 
1 1 1   10    2    6 o  279.416   7.9665  281.392   10.085  277.441   12.335 3.951080 15.93309 
1 1 1   10    2    7 f  147.528   4.4096  149.423   6.1073  145.633   6.3623 3.789291 8.819171 
1 1 1   10    2    8 f  296.147   9.8796  293.733   15.304  298.561   12.499 -4.827820 19.75911 
1 1 1   10    2    9 f  110.197   4.5974   64.127   7.6631  156.266   5.0813 -92.13934 9.194759 
1 1 1   10    2   10 o  161.983   4.6499  161.497   6.6679  162.468   6.4825 -0.9706116 9.299721 
1 1 1   10    2   11 o   99.833   3.4891  105.673   4.8024   93.992   5.0628 11.68098 6.978206 
1 1 1   10    2   12 o   95.274   3.9804   69.738   6.3407  120.810   4.8135 -51.07185 7.960783 
1 1 1   10    2   13 o   47.388   2.8440   47.388   2.8440  ?   ?       ?      ? 
1 1 1   10    2   14 o   33.406   2.3412   33.307   3.0950   33.506   3.5138 -0.1994820 4.682479 
1 1 1   10    2   15 o   80.673   4.0332   80.673   4.0332  ?   ?       ?      ? 
1 1 1   10    2   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   17 o   34.773   2.8401   32.673   3.8446   36.873   4.1813 -4.200275 5.680188 
1 1 1   10    2   18 o   86.263   4.6719   44.853   7.4029  127.672   5.7013 -82.81898 9.343863 
1 1 1   10    2   19 o   85.252   3.3346   85.172   4.6707   85.333   4.7606 -0.1604996 6.669264 
1 1 1   10    2   20 o   43.294   3.1583   42.204   3.9805   44.384   4.9046 -2.179585 6.316623 
1 1 1   10    2   21 o  135.468   4.8586  134.645   6.2859  136.291   7.4103 -1.646683 9.717257 
1 1 1   10    2   22 o   89.794   5.9587   39.885   9.3866  139.703   7.3426 -99.81787 11.91732 
1 1 1   10    2   23 o   50.538   2.6222   50.023   3.8319   51.052   3.5807 -1.028988 5.244475 
1 1 1   10    2   24 o   81.136   4.1667   81.136   4.1667  ?   ?       ?      ? 
1 1 1   10    2   25 o   18.732   4.7268   13.578   5.7496   23.885   7.5041 -10.30694 9.453602 
1 1 1   10    2   26 o   79.969   3.3465   77.634   4.7865   82.304   4.6782 -4.670525 6.693039 
1 1 1   10    2   27 o   29.279   4.1477   14.794   6.1835   43.764   5.5298 -28.96952 8.295422 
1 1 1   10    2   28 o   34.918   5.4045   38.459   4.7317   31.376   9.7184 7.082928 10.80905 
1 1 1   10    2   29 o   14.797   4.5496   12.888   5.8668   16.706   6.9552 -3.818713 9.099133 
1 1 1   10    2   30 o   17.009   4.9224   17.404   6.8662   16.614   7.0553 0.7900753 9.844886 
1 1 1   10    2   31 o   11.839   3.9491   12.059   5.5701   11.618   5.5996 0.4412861 7.898211 
1 1 1   10    2   32 o   17.776   4.7851   22.045   7.2519   13.506   6.2450 8.538459 9.570279 
1 1 1   10    3    0 o  308.552   10.163  304.615   14.059  312.489   14.678 -7.874359 20.32523 
1 1 1   10    3    1 o   92.512   2.8585   89.274   4.3379   95.749   3.7237 -6.474678 5.716984 
1 1 1   10    3    2 o  215.665   7.1815  211.603   9.3529  219.726   10.901 -8.123535 14.36306 
1 1 1   10    3    3 o  245.210   9.0546  ?   ?   245.210   9.0546      ?      ? 
1 1 1   10    3    4 o  272.929   7.4328  280.359   10.482  265.500   10.541 14.85938 14.86554 
1 1 1   10    3    5 o  144.050   4.3015  139.738   5.9178  148.362   6.2445 -8.624451 8.603084 
1 1 1   10    3    6 f  139.611   4.7061  143.807   6.1571  135.415   7.1190 8.392593 9.412235 
1 1 1   10    3    7 o   79.403   2.5228   83.272   3.2462   75.533   3.8626 7.738335 5.045579 
1 1 1   10    3    8 o  360.535   19.796  ?   ?   360.535   19.796      ?      ? 
1 1 1   10    3    9 o  306.811   11.884  306.811   11.884  ?   ?       ?      ? 
1 1 1   10    3   10 o   52.045   2.6841   31.161   4.6776   72.929   2.6342 -41.76791 5.368292 
1 1 1   10    3   11 o  117.089   3.6812  106.470   5.6495  127.708   4.7209 -21.23839 7.362350 
1 1 1   10    3   12 o  136.427   4.5157  127.729   6.5777  145.124   6.1889 -17.39432 9.031494 
1 1 1   10    3   13 o  136.872   4.6215  133.796   6.2689  139.948   6.7921 -6.151688 9.242975 
1 1 1   10    3   14 o  107.933   3.9841   90.620   6.0861  125.246   5.1432 -34.62640 7.968252 
1 1 1   10    3   15 o   77.585   4.5612   29.119   8.5737  126.051   3.1160 -96.93191 9.122335 
1 1 1   10    3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   17 o   34.652   4.0011  ?   ?    34.652   4.0011      ?      ? 
1 1 1   10    3   18 o  117.087   3.9855  112.909   5.2148  121.265   6.0284 -8.355797 7.970918 
1 1 1   10    3   19 o   87.951   5.7156   33.625   9.8900  142.277   5.7323 -108.6519 11.43114 
1 1 1   10    3   20 o  154.554   5.9251  156.711   7.3013  152.397   9.3338 4.314163 11.85021 
1 1 1   10    3   21 o  118.890   5.1147  130.505   5.9136  107.276   8.3468 23.22927 10.22932 
1 1 1   10    3   22 o   14.146   5.8180   14.146   5.8180  ?   ?       ?      ? 
1 1 1   10    3   23 o   14.775   4.3310   15.916   6.2033   13.635   6.0455 2.281002 8.661975 
1 1 1   10    3   24 o   31.306   3.8222   13.032   5.6600   49.581   5.1383 -36.54852 7.644447 
1 1 1   10    3   25 o   29.456   4.5855   29.641   5.5970   29.270   7.2649 0.3717747 9.170936 
1 1 1   10    3   26 o   46.661   4.0268   27.864   6.7023   65.459   4.4652 -37.59460 8.053502 
1 1 1   10    3   27 o   42.454   3.5871   45.104   4.5489   39.805   5.5476 5.298939 7.174116 
1 1 1   10    3   28 f   14.064   4.6362   12.827   5.6574   15.302   7.3465 -2.474345 9.272387 
1 1 1   10    3   29 o   44.008   3.6686   45.766   4.0939   42.250   6.0889 3.515987 7.337211 
1 1 1   10    3   30 o   14.101   4.3875   11.802   5.4077   16.400   6.9106 -4.597178 8.774933 
1 1 1   10    3   31 o   15.581   4.7790   15.429   6.4665   15.734   7.0384 -0.3044081 9.557954 
1 1 1   10    3   32 o   15.858   4.7547   13.403   6.0288   18.312   7.3541 -4.909250 9.509407 
1 1 1   10    4    0 o   51.691   1.5933   55.237   2.0245   48.144   2.4608 7.092880 3.186563 
1 1 1   10    4    1 o   73.018   2.2652   65.840   3.2292   80.195   3.1776 -14.35418 4.530449 
1 1 1   10    4    2 o  424.278   16.362  ?   ?   424.278   16.362      ?      ? 
1 1 1   10    4    3 o  197.305   6.6191  195.253   7.6336  199.357   10.816 -4.104187 13.23821 
1 1 1   10    4    4 o   80.893   2.7324   81.215   3.7717   80.572   3.9544 0.6429062 5.464713 
1 1 1   10    4    5 o  154.126   4.4057  156.357   5.9543  151.896   6.4951 4.460434 8.811336 
1 1 1   10    4    6 o  160.308   4.9649  161.573   6.9877  159.042   7.0550 2.530884 9.929808 
1 1 1   10    4    7 o   41.199   1.9470   41.026   2.6730   41.372   2.8316 -0.3459511 3.893908 
1 1 1   10    4    8 o  319.153   11.883  ?   ?   319.153   11.883      ?      ? 
1 1 1   10    4    9 o  164.191   5.5293  188.505   7.5917  139.878   8.0411 48.62785 11.05862 
1 1 1   10    4   10 o  153.900   4.7135  148.846   6.6119  158.954   6.7194 -10.10744 9.427007 
1 1 1   10    4   11 o  166.273   4.9047  173.556   6.9176  158.990   6.9550 14.56624 9.809451 
1 1 1   10    4   12 o   59.832   2.2364   60.619   3.1647   59.046   3.1609 1.572830 4.472880 
1 1 1   10    4   13 o  178.307   5.4430  179.652   8.2993  176.962   7.0446 2.690384 10.88598 
1 1 1   10    4   14 o   12.438   3.3405   10.833   4.5411   14.044   4.9005 -3.210373 6.681077 
1 1 1   10    4   15 o   96.732   2.8902   95.951   4.2970   97.512   3.8662 -1.560974 5.780313 
1 1 1   10    4   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   18 o   59.602   2.4347   58.975   3.2846   60.229   3.5948 -1.253902 4.869423 
1 1 1   10    4   19 o   36.741   3.1853   33.627   4.5177   39.854   4.4915 -6.227516 6.370509 
1 1 1   10    4   20 o  126.914   5.5963  126.914   5.5963  ?   ?       ?      ? 
1 1 1   10    4   21 o  104.253   4.7041  104.253   4.7041  ?   ?       ?      ? 
1 1 1   10    4   22 o  102.245   4.0129   99.814   5.3043  104.676   6.0233 -4.862381 8.025894 
1 1 1   10    4   23 o   25.108   4.5071   28.999   5.4543   21.218   7.1767 7.781263 9.014154 
1 1 1   10    4   24 o   42.677   3.7211   44.379   4.7204   40.976   5.7537 3.402527 7.442240 
1 1 1   10    4   25 o   16.654   4.4563   18.929   6.3566   14.380   6.2471 4.549195 8.912515 
1 1 1   10    4   26 o   40.172   3.4925   39.503   4.2923   40.841   5.5105 -1.337826 6.984968 
1 1 1   10    4   27 o   30.769   4.1471   16.467   6.4133   45.072   5.2595 -28.60477 8.294158 
1 1 1   10    4   28 o   30.572   4.3227   32.178   5.1291   28.966   6.9596 3.211985 8.645466 
1 1 1   10    4   29 o   20.534   4.6845   13.497   5.9548   27.570   7.2332 -14.07287 9.369057 
1 1 1   10    4   30 o   43.751   3.9452   41.759   5.0639   45.744   6.0510 -3.984802 7.890326 
1 1 1   10    4   31 o   28.611   5.9730   24.015   9.0761   33.206   7.7673 -9.190813 11.94594 
1 1 1   10    4   32 o   13.008   4.2539   11.264   5.3255   14.752   6.6350 -3.488232 8.507874 
1 1 1   10    4   33 o   15.328   4.7149   16.362   6.6564   14.293   6.6793 2.069604 9.429762 
1 1 1   10    5    0 o  190.102   7.5214  190.102   7.5214  ?   ?       ?      ? 
1 1 1   10    5    1 f   57.120   1.7907   54.201   2.5373   60.038   2.5276 -5.836330 3.581430 
1 1 1   10    5    2 o   94.390   3.1957   92.936   4.5487   95.845   4.4900 -2.909279 6.391439 
1 1 1   10    5    3 o  101.391   5.8706   42.392   10.744  160.390   4.7353 -117.9978 11.74114 
1 1 1   10    5    4 o  310.715   15.763  310.715   15.763  ?   ?       ?      ? 
1 1 1   10    5    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5    6 o  379.182   17.958  ?   ?   379.182   17.958      ?      ? 
1 1 1   10    5    7 o  251.080   9.3161  251.080   9.3161  ?   ?       ?      ? 
1 1 1   10    5    8 o  121.330   3.8976  126.169   5.4867  116.491   5.5372 9.678307 7.795160 
1 1 1   10    5    9 o   83.612   5.1465   38.109   8.6433  129.115   5.5893 -91.00595 10.29303 
1 1 1   10    5   10 o  157.293   4.8921  161.707   6.4645  152.879   7.3443 8.827866 9.784115 
1 1 1   10    5   11 o  203.005   8.7568  203.005   8.7568  ?   ?       ?      ? 
1 1 1   10    5   12 o  128.940   8.5387   42.144   14.842  215.736   8.4464 -173.5921 17.07740 
1 1 1   10    5   13 o  110.404   3.4426  111.891   4.8765  108.917   4.8605 2.973335 6.885127 
1 1 1   10    5   14 o   99.442   6.1701   99.442   6.1701  ?   ?       ?      ? 
1 1 1   10    5   15 o  176.856   5.2259  175.885   6.9444  177.826   7.8113 -1.940842 10.45183 
1 1 1   10    5   16 o   16.740   4.9413   16.740   4.9413  ?   ?       ?      ? 
1 1 1   10    5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   18 o   32.248   3.4261   19.406   5.6352   45.091   3.8982 -25.68463 6.852121 
1 1 1   10    5   19 o   44.644   2.7671   44.925   3.8762   44.364   3.9499 0.5606422 5.534110 
1 1 1   10    5   20 o   49.053   4.0842   17.961   6.7118   80.146   4.6555 -62.18424 8.168373 
1 1 1   10    5   21 o   73.397   4.0001   73.397   4.0001  ?   ?       ?      ? 
1 1 1   10    5   22 o   72.117   4.3647   72.117   4.3647  ?   ?       ?      ? 
1 1 1   10    5   23 o   87.101   4.0935   74.162   5.4366  100.039   6.1214 -25.87675 8.187099 
1 1 1   10    5   24 o  128.955   5.1761  132.658   6.2410  125.252   8.2596 7.406837 10.35228 
1 1 1   10    5   25 o   32.672   3.7287   12.848   5.7548   52.497   4.7429 -39.64917 7.457386 
1 1 1   10    5   26 o   64.173   3.5728   63.130   4.4165   65.216   5.6173 -2.086498 7.145551 
1 1 1   10    5   27 o   36.006   4.0935   39.915   4.9143   32.097   6.5479 7.818291 8.186907 
1 1 1   10    5   28 o   29.519   4.5466   18.204   6.8072   40.834   6.0290 -22.63043 9.093230 
1 1 1   10    5   29 o   21.765   5.1399   18.270   6.8240   25.261   7.6882 -6.990913 10.27984 
1 1 1   10    5   30 o   46.416   4.6013   43.538   7.8550   49.294   4.7946 -5.755390 9.202640 
1 1 1   10    5   31 o   13.203   4.3926   12.319   5.6898   14.088   6.6936 -1.769053 8.785117 
1 1 1   10    5   32 o   12.487   4.0691   12.888   5.7450   12.086   5.7640 0.8023777 8.138137 
1 1 1   10    5   33 o   19.149   5.6901   20.518   8.6800   17.780   7.3598 2.738234 11.38021 
1 1 1   10    6    0 o  167.250   6.2318  167.250   6.2318  ?   ?       ?      ? 
1 1 1   10    6    1 o  151.521   4.0696  141.122   5.8736  161.921   5.6345 -20.79926 8.139253 
1 1 1   10    6    2 o  195.124   10.043   84.768   18.075  305.480   8.7599 -220.7119 20.08552 
1 1 1   10    6    3 o  361.103   17.463  ?   ?   361.103   17.463      ?      ? 
1 1 1   10    6    4 o   83.433   3.3740   52.771   5.6071  114.095   3.7546 -61.32341 6.748050 
1 1 1   10    6    5 o   48.909   2.8260   48.909   2.8260  ?   ?       ?      ? 
1 1 1   10    6    6 o   52.616   2.5004   33.438   4.3728   71.795   2.4260 -38.35685 5.000715 
1 1 1   10    6    7 o  248.131   6.6364  248.720   9.5921  247.543   9.1737 1.176697 13.27272 
1 1 1   10    6    8 o   16.608   4.9842   16.608   4.9842  ?   ?       ?      ? 
1 1 1   10    6    9 o   76.356   2.4202   72.142   3.5161   80.571   3.3266 -8.429520 4.840364 
1 1 1   10    6   10 o  160.828   4.4881  163.584   6.1211  158.072   6.5653 5.511780 8.976192 
1 1 1   10    6   11 o   54.835   2.7737   44.184   4.2627   65.486   3.5500 -21.30207 5.547332 
1 1 1   10    6   12 o  154.327   6.1835  154.327   6.1835  ?   ?       ?      ? 
1 1 1   10    6   13 o   75.730   3.1446   97.507   4.0566   53.953   4.8061 43.55415 6.289222 
1 1 1   10    6   14 o   61.127   2.6557   47.670   4.4053   74.584   2.9672 -26.91410 5.311428 
1 1 1   10    6   15 o   69.122   2.3686   68.459   3.3402   69.786   3.3591 -1.327354 4.737152 
1 1 1   10    6   16 o   59.495   3.8590   18.843   7.1115  100.146   2.9991 -81.30307 7.718042 
1 1 1   10    6   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6   18 o   32.103   4.2376  ?   ?    32.103   4.2376      ?      ? 
1 1 1   10    6   19 o   91.967   6.0407   25.730   10.402  158.204   6.1452 -132.4738 12.08132 
1 1 1   10    6   20 o  178.787   7.7232  117.548   11.380  240.025   10.445 -122.4770 15.44640 
1 1 1   10    6   21 o  118.393   4.3650  123.786   5.7234  113.000   6.5920 10.78576 8.729950 
1 1 1   10    6   22 o   38.465   3.8588   41.022   5.1496   35.908   5.7484 5.114094 7.717674 
1 1 1   10    6   23 o   20.111   4.6537   14.767   6.0437   25.455   7.0782 -10.68769 9.307340 
1 1 1   10    6   24 o   51.691   3.5222   50.177   4.2502   53.206   5.6178 -3.028351 7.044365 
1 1 1   10    6   25 o   56.294   3.2486   56.339   3.9078   56.250   5.1908 0.8891296E-01 6.497291 
1 1 1   10    6   26 o   49.041   4.3101   16.536   6.7933   81.546   5.3066 -65.00967 8.620227 
1 1 1   10    6   27 o   92.480   4.0514   91.255   5.0553   93.706   6.3323 -2.451180 8.102703 
1 1 1   10    6   28 o   29.468   4.8326   30.757   6.1002   28.179   7.4968 2.578270 9.665106 
1 1 1   10    6   29 o   29.252   4.4452   17.011   6.9130   41.493   5.5903 -24.48248 8.890494 
1 1 1   10    6   30 o   31.346   4.5789   18.389   6.9414   44.302   5.9735 -25.91276 9.157822 
1 1 1   10    6   31 o   15.693   4.7532   17.042   6.8989   14.344   6.5404 2.697144 9.506380 
1 1 1   10    6   32 o   12.840   4.2186   10.452   5.0555   15.228   6.7548 -4.776145 8.437123 
1 1 1   10    6   33 o   16.444   4.8945   14.736   6.4346   18.152   7.3770 -3.415781 9.788979 
1 1 1   10    7    0 o  149.009   5.7649  149.009   5.7649  ?   ?       ?      ? 
1 1 1   10    7    1 o  246.173   9.9407  156.714   15.032  335.632   13.012 -178.9176 19.88146 
1 1 1   10    7    2 o  181.781   5.7082  236.619   5.8999  126.943   9.7737 109.6751 11.41640 
1 1 1   10    7    3 o  172.730   5.5728  120.271   9.3473  225.190   6.0704 -104.9185 11.14551 
1 1 1   10    7    4 o  163.741   10.890   54.178   18.952  273.303   10.732 -219.1247 21.77973 
1 1 1   10    7    5 o  361.614   12.848  365.377   17.111  357.851   19.171 7.526154 25.69658 
1 1 1   10    7    6 o  185.490   5.6537  232.520   6.1286  138.460   9.5024 94.06087 11.30732 
1 1 1   10    7    7 o  177.760   7.8090  177.760   7.8090  ?   ?       ?      ? 
1 1 1   10    7    8 o  119.023   3.6022  119.424   5.0927  118.622   5.0960 0.8014297 7.204498 
1 1 1   10    7    9 f   95.327   3.0293   92.199   4.6554   98.456   3.8774 -6.256638 6.058660 
1 1 1   10    7   10 o  155.454   4.3583  161.166   5.7768  149.742   6.5276 11.42363 8.716687 
1 1 1   10    7   11 o   28.372   3.0321   12.636   5.3282   44.108   2.8957 -31.47187 6.064201 
1 1 1   10    7   12 f   68.832   4.7963   22.228   8.2091  115.436   4.9627 -93.20811 9.592528 
1 1 1   10    7   13 o  106.347   5.2819   60.086   8.4783  152.609   6.3015 -92.52327 10.56370 
1 1 1   10    7   14 o  172.289   7.3981  172.289   7.3981  ?   ?       ?      ? 
1 1 1   10    7   15 o  137.578   5.3570  137.578   5.3570  ?   ?       ?      ? 
1 1 1   10    7   16 o  125.973   5.4380  125.973   5.4380  ?   ?       ?      ? 
1 1 1   10    7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7   19 o   25.593   3.6103   15.299   5.6514   35.887   4.4944 -20.58836 7.220669 
1 1 1   10    7   20 o  177.107   5.9037  169.974   7.6764  184.240   8.9716 -14.26630 11.80743 
1 1 1   10    7   21 o   97.261   3.0767   96.635   4.7609   97.888   3.8985 -1.252937 6.153433 
1 1 1   10    7   22 o   67.120   3.0244   66.481   3.9652   67.759   4.5679 -1.277931 6.048851 
1 1 1   10    7   23 o  120.203   8.6338   39.726   14.258  200.680   9.7408 -160.9545 17.26755 
1 1 1   10    7   24 o   16.614   4.4066   18.330   6.1485   14.898   6.3141 3.431485 8.813179 
1 1 1   10    7   25 o   68.164   3.1754   68.956   4.0215   67.371   4.9153 1.585197 6.350801 
1 1 1   10    7   26 o   14.596   4.4679   15.222   6.3528   13.971   6.2841 1.250978 8.935772 
1 1 1   10    7   27 o   29.613   4.2554   16.502   6.4448   42.725   5.5587 -26.22232 8.510856 
1 1 1   10    7   28 o   26.628   4.7743   18.331   6.8116   34.925   6.6917 -16.59419 9.548632 
1 1 1   10    7   29 o   18.819   5.5029   17.093   6.6758   20.545   8.7500 -3.452539 11.00586 
1 1 1   10    7   30 o   40.434   3.9088   43.162   4.7785   37.707   6.1871 5.455139 7.817583 
1 1 1   10    7   31 o   16.527   5.2601   17.531   8.0969   15.523   6.7168 2.008946 10.52028 
1 1 1   10    7   32 o   21.066   5.3005   18.734   7.3262   23.398   7.6620 -4.663189 10.60094 
1 1 1   10    7   33 o   15.921   5.0663   16.155   6.7694   15.687   7.5396 0.4685459 10.13259 
1 1 1   10    8    0 o  195.530   6.5251  156.023   9.2502  235.037   9.2055 -79.01389 13.05024 
1 1 1   10    8    1 o  261.102   9.3681  261.102   9.3681  ?   ?       ?      ? 
1 1 1   10    8    2 o  215.461   8.4721  215.461   8.4721  ?   ?       ?      ? 
1 1 1   10    8    3 o  178.133   7.2574  ?   ?   178.133   7.2574      ?      ? 
1 1 1   10    8    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    5 o  128.552   4.2087  152.894   5.6981  104.209   6.1956 48.68535 8.417438 
1 1 1   10    8    6 o  163.433   7.6002   86.108   12.981  240.757   7.9087 -154.6494 15.20039 
1 1 1   10    8    7 o  156.622   4.9162  189.846   5.7809  123.399   7.9533 66.44714 9.832326 
1 1 1   10    8    8 o  105.179   3.7501   91.442   5.2330  118.916   5.3729 -27.47425 7.500193 
1 1 1   10    8    9 o   43.403   3.2998   14.505   5.5490   72.302   3.5727 -57.79740 6.599638 
1 1 1   10    8   10 o   82.067   2.8673   84.532   3.4672   79.602   4.5678 4.929634 5.734641 
1 1 1   10    8   11 o  381.014   12.380  372.199   14.754  389.828   19.885 -17.62918 24.76039 
1 1 1   10    8   12 f   38.161   2.3992   43.030   2.8547   33.293   3.8567 9.736958 4.798309 
1 1 1   10    8   13 o  113.049   3.5873  110.874   4.9893  115.224   5.1557 -4.350060 7.174571 
1 1 1   10    8   14 o  106.542   3.2030  102.943   4.6554  110.141   4.4005 -7.197182 6.406026 
1 1 1   10    8   15 o  113.445   3.7532  148.769   4.8157   78.120   5.7580 70.64875 7.506383 
1 1 1   10    8   16 f   47.573   3.1135   47.573   3.1135  ?   ?       ?      ? 
1 1 1   10    8   17 o   58.955   3.6615   58.955   3.6615  ?   ?       ?      ? 
1 1 1   10    8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8   19 o  103.516   4.6026  103.516   4.6026  ?   ?       ?      ? 
1 1 1   10    8   20 o   97.334   4.5838   97.334   4.5838  ?   ?       ?      ? 
1 1 1   10    8   21 o   84.304   4.3044   84.304   4.3044  ?   ?       ?      ? 
1 1 1   10    8   22 o   56.220   3.0350   59.717   3.8805   52.722   4.6676 6.994602 6.070016 
1 1 1   10    8   23 f   11.291   5.1350   11.291   5.1350  ?   ?       ?      ? 
1 1 1   10    8   24 o   44.182   4.1633   17.187   6.8427   71.178   4.7444 -53.99036 8.326542 
1 1 1   10    8   25 o   15.250   4.3840   16.501   6.2405   13.999   6.1589 2.502078 8.767941 
1 1 1   10    8   26 o   17.867   4.8085   19.541   6.7641   16.194   6.8362 3.346922 9.616999 
1 1 1   10    8   27 o   45.267   3.2276   44.131   4.3512   46.402   4.7684 -2.271053 6.455295 
1 1 1   10    8   28 o   69.369   3.3279   71.252   4.3163   67.487   5.0666 3.764900 6.655877 
1 1 1   10    8   29 o   26.248   5.7515   22.149   9.0856   30.347   7.0547 -8.198540 11.50290 
1 1 1   10    8   30 o   17.392   4.7577   13.494   6.1793   21.290   7.2360 -7.795723 9.515378 
1 1 1   10    8   31 o   25.082   4.5638   17.114   6.8019   33.051   6.0868 -15.93749 9.127699 
1 1 1   10    8   32 o   19.461   4.9977   15.072   6.4955   23.850   7.5972 -8.777620 9.995399 
1 1 1   10    8   33 o   18.713   4.9333   21.254   6.9987   16.173   6.9548 5.080772 9.866654 
1 1 1   10    8   34 o   14.129   4.4640   14.632   6.4156   13.626   6.2087 1.005764 8.927919 
1 1 1   10    9    0 o  152.663   3.9247  158.926   5.5467  146.400   5.5539 12.52654 7.849326 
1 1 1   10    9    1 o  161.385   4.9334  178.299   6.6169  144.472   7.3193 33.82713 9.866894 
1 1 1   10    9    2 o  156.707   4.3050  156.518   6.0946  156.896   6.0817 -0.3781128 8.609944 
1 1 1   10    9    3 o   16.388   2.2131   8.4682   3.5951   24.307   2.5820 -15.83901 4.426203 
1 1 1   10    9    4 o  232.366   11.417  ?   ?   232.366   11.417      ?      ? 
1 1 1   10    9    5 o   95.014   2.8027   89.966   4.0489  100.061   3.8763 -10.09495 5.605312 
1 1 1   10    9    6 o  182.969   5.6303  145.296   8.8971  220.643   6.9023 -75.34622 11.26054 
1 1 1   10    9    7 o  278.030   14.859  ?   ?   278.030   14.859      ?      ? 
1 1 1   10    9    8 o  231.233   6.3351  237.758   8.6498  224.708   9.2582 13.04993 12.67017 
1 1 1   10    9    9 o  163.437   9.4453   72.459   16.957  254.415   8.3248 -181.9561 18.89069 
1 1 1   10    9   10 o  208.563   5.9988  201.369   8.5206  215.757   8.4463 -14.38834 11.99755 
1 1 1   10    9   11 o  120.610   5.9883  120.610   5.9883  ?   ?       ?      ? 
1 1 1   10    9   12 o   71.062   4.5578   19.264   8.0392  122.860   4.2971 -103.5964 9.115607 
1 1 1   10    9   13 o   64.863   2.5148   88.101   2.7919   41.625   4.1837 46.47649 5.029691 
1 1 1   10    9   14 o  124.069   3.6676  117.684   5.1619  130.453   5.2116 -12.76899 7.335243 
1 1 1   10    9   15 o  139.361   6.3244   85.157   10.266  193.564   7.3898 -108.4068 12.64871 
1 1 1   10    9   16 o   55.074   3.8212   16.706   6.6888   93.441   3.6966 -76.73549 7.642320 
1 1 1   10    9   17 o   43.395   3.3838   14.899   5.9320   71.891   3.2574 -56.99252 6.767503 
1 1 1   10    9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9   19 o  121.247   4.8813  ?   ?   121.247   4.8813      ?      ? 
1 1 1   10    9   20 o   96.215   5.1982   96.215   5.1982  ?   ?       ?      ? 
1 1 1   10    9   21 o   44.306   3.4124   45.549   4.9677   43.062   4.6799 2.486698 6.824894 
1 1 1   10    9   22 o   67.982   2.7730   66.965   4.2580   68.999   3.5536 -2.034050 5.546031 
1 1 1   10    9   23 o   46.014   3.3865   45.472   4.4748   46.556   5.0844 -1.084011 6.773049 
1 1 1   10    9   24 o   14.651   6.1189   14.651   6.1189  ?   ?       ?      ? 
1 1 1   10    9   25 o   52.029   4.4551   15.035   6.7028   89.023   5.8706 -73.98775 8.910151 
1 1 1   10    9   26 o   28.580   4.3605   16.349   6.5021   40.811   5.8118 -24.46180 8.720905 
1 1 1   10    9   27 o   38.586   4.3529   19.184   7.0499   57.988   5.1077 -38.80352 8.705721 
1 1 1   10    9   28 o   41.225   4.2477   24.046   7.1311   58.403   4.6174 -34.35725 8.495464 
1 1 1   10    9   29 f   52.426   4.0130   36.572   6.7030   68.279   4.4144 -31.70779 8.026026 
1 1 1   10    9   30 o   29.721   4.6681   29.406   6.6821   30.036   6.5202 -0.6295948 9.336143 
1 1 1   10    9   31 o   63.541   4.1332   65.973   5.6305   61.110   6.0522 4.863354 8.266302 
1 1 1   10    9   32 o   22.313   5.4137   20.917   7.5710   23.709   7.7404 -2.791998 10.82747 
1 1 1   10    9   33 o   18.778   5.0159   20.346   6.8914   17.210   7.2901 3.136259 10.03186 
1 1 1   10    9   34 o   14.108   4.5430   12.193   5.7475   16.024   7.0373 -3.831378 9.086089 
1 1 1   10   10    0 o  180.635   5.6648  180.635   5.6648  ?   ?       ?      ? 
1 1 1   10   10    1 o   43.912   1.9759   37.545   2.9287   50.279   2.6532 -12.73404 3.951798 
1 1 1   10   10    2 o   65.277   2.2336   80.998   3.2541   49.556   3.0604 31.44210 4.467122 
1 1 1   10   10    3 o  350.953   11.316  360.555   16.050  341.352   15.957 19.20297 22.63178 
1 1 1   10   10    4 o  345.285   11.808  377.087   14.412  313.483   18.708 63.60364 23.61557 
1 1 1   10   10    5 o   77.881   2.9450   69.522   3.8419   86.240   4.4645 -16.71886 5.890039 
1 1 1   10   10    6 o  107.645   7.2558   37.023   12.926  178.267   6.5955 -141.2442 14.51156 
1 1 1   10   10    7 o  331.799   10.593  347.837   14.650  315.761   15.305 32.07529 21.18681 
1 1 1   10   10    8 o   53.691   2.1422   66.219   2.5284   41.163   3.4588 25.05580 4.284450 
1 1 1   10   10    9 o   83.788   5.4840   30.599   9.9419  136.976   4.6318 -106.3769 10.96791 
1 1 1   10   10   10 o   67.806   2.8495   54.209   4.1694   81.403   3.8853 -27.19422 5.699069 
1 1 1   10   10   11 o  154.332   5.0302  164.501   6.1196  144.163   7.9852 20.33778 10.06049 
1 1 1   10   10   12 o  105.138   6.5224   43.291   11.787  166.985   5.5888 -123.6942 13.04473 
1 1 1   10   10   13 o  182.855   5.3268  181.428   7.6361  184.282   7.4289 -2.853851 10.65359 
1 1 1   10   10   14 o  139.552   5.4364  107.810   7.8526  171.294   7.5203 -63.48430 10.87280 
1 1 1   10   10   15 o  146.290   8.8568   39.997   16.478  252.582   6.4994 -212.5852 17.71353 
1 1 1   10   10   16 o  137.148   4.1120  135.705   5.9115  138.590   5.7174 -2.885574 8.224039 
1 1 1   10   10   17 o   80.283   2.9253   78.487   3.9901   82.079   4.2788 -3.591980 5.850508 
1 1 1   10   10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10   20 o   14.446   4.0705   11.872   5.1654   17.020   6.2924 -5.148057 8.140933 
1 1 1   10   10   21 o  170.824   5.5068  167.320   8.8453  174.328   6.5620 -7.008270 11.01361 
1 1 1   10   10   22 o  135.559   4.8468  145.774   5.9903  125.345   7.6210 20.42912 9.693512 
1 1 1   10   10   23 o  211.402   8.2731  226.314   10.202  196.489   13.027 29.82536 16.54615 
1 1 1   10   10   24 f   66.797   3.3294   69.543   3.8873   64.051   5.4064 5.492287 6.658832 
1 1 1   10   10   25 o   13.233   4.1700   11.334   5.2853   15.132   6.4515 -3.797673 8.340053 
1 1 1   10   10   26 o   79.783   4.0142   79.862   5.1830   79.704   6.1311 0.1573334 8.028317 
1 1 1   10   10   27 o   38.108   3.9046   38.092   5.1335   38.125   5.8847 -0.3376770E-01 7.809125 
1 1 1   10   10   28 f   17.130   4.6935   18.940   6.8919   15.321   6.3732 3.619894 9.386977 
1 1 1   10   10   29 o   15.542   4.5563   16.083   6.4445   15.002   6.4427 1.081118 9.112593 
1 1 1   10   10   30 o   18.032   5.4172   16.688   6.7763   19.377   8.4538 -2.688856 10.83446 
1 1 1   10   10   31 o   26.815   6.2481   30.889   10.105   22.741   7.3520 8.148624 12.49627 
1 1 1   10   10   32 o   12.461   4.1710   11.992   5.7379   12.931   6.0552 -0.9396811 8.341995 
1 1 1   10   10   33 o   14.596   4.6151   15.188   6.6859   14.005   6.3636 1.182638 9.230168 
1 1 1   10   10   34 o   15.171   4.7319   13.229   6.0983   17.113   7.2370 -3.883615 9.463841 
1 1 1   10   11    0 o  113.754   3.0706  105.179   3.5602  122.328   5.0040 -17.14869 6.141248 
1 1 1   10   11    1 o  148.047   4.4532  138.992   4.5227  157.103   7.6726 -18.11102 8.906398 
1 1 1   10   11    2 o  217.734   5.7403  224.580   7.8157  210.887   8.4094 13.69273 11.48056 
1 1 1   10   11    3 o  178.968   7.0961  178.968   7.0961  ?   ?       ?      ? 
1 1 1   10   11    4 o  110.277   3.1891  106.480   4.5722  114.074   4.4470 -7.594345 6.378186 
1 1 1   10   11    5 o  130.309   4.0525  137.416   5.4524  123.202   5.9969 14.21425 8.105018 
1 1 1   10   11    6 o   97.587   3.8584   66.486   5.9039  128.689   4.9692 -62.20266 7.716763 
1 1 1   10   11    7 o   47.627   2.2256   51.062   2.9907   44.192   3.2967 6.869453 4.451140 
1 1 1   10   11    8 o  169.982   5.4221  174.854   6.5054  165.111   8.6763 9.743622 10.84428 
1 1 1   10   11    9 o  183.641   5.7863  187.325   7.3730  179.957   8.9198 7.368134 11.57256 
1 1 1   10   11   10 o  108.762   3.6032  113.209   4.8365  104.316   5.3424 8.892548 7.206488 
1 1 1   10   11   11 o  181.220   7.3169  228.506   10.810  133.934   9.8637 94.57237 14.63389 
1 1 1   10   11   12 o  183.376   8.2649  102.540   14.168  264.212   8.5146 -161.6718 16.52981 
1 1 1   10   11   13 o  115.029   3.4968  117.789   4.5326  112.268   5.3261 5.520607 6.993663 
1 1 1   10   11   14 o   97.471   6.1698   27.067   11.160  167.875   5.2650 -140.8083 12.33954 
1 1 1   10   11   15 o  151.835   4.7390  153.000   5.8824  150.670   7.4318 2.330719 9.478058 
1 1 1   10   11   16 f   20.806   3.2442   12.173   4.9290   29.440   4.2197 -17.26682 6.488460 
1 1 1   10   11   17 o   63.037   2.4379   61.471   3.4807   64.604   3.4144 -3.132698 4.875819 
1 1 1   10   11   18 o   54.884   3.7667   54.884   3.7667  ?   ?       ?      ? 
1 1 1   10   11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11   20 f   63.483   4.7518   18.500   7.6433  108.466   5.6479 -89.96597 9.503636 
1 1 1   10   11   21 o   70.556   3.4083   85.128   4.4735   55.983   5.1433 29.14529 6.816629 
1 1 1   10   11   22 o  134.252   5.3968  144.117   6.1069  124.387   8.9000 19.73028 10.79369 
1 1 1   10   11   23 o  165.215   6.3885  167.803   7.6764  162.626   10.214 5.177063 12.77705 
1 1 1   10   11   24 o   67.907   4.2039   67.907   4.2039  ?   ?       ?      ? 
1 1 1   10   11   25 o   80.569   4.6982   54.809   6.5624  106.328   6.7252 -51.51935 9.396462 
1 1 1   10   11   26 o   48.725   4.3477   24.992   7.1990   72.458   4.8768 -47.46555 8.695353 
1 1 1   10   11   27 o   32.947   3.9858   15.793   6.4331   50.102   4.7077 -34.30857 7.971588 
1 1 1   10   11   28 f   42.394   4.0898   17.875   6.9603   66.912   4.2965 -49.03651 8.179643 
1 1 1   10   11   29 o   34.712   4.0410   16.288   6.5965   53.136   4.6695 -36.84819 8.081989 
1 1 1   10   11   30 o   31.668   4.1172   15.562   6.7173   47.775   4.7627 -32.21285 8.234442 
1 1 1   10   11   31 o   24.584   4.7713   14.729   6.5406   34.439   6.9484 -19.70966 9.542514 
1 1 1   10   11   32 o   21.023   5.2076   16.645   7.0320   25.401   7.6829 -8.756416 10.41513 
1 1 1   10   11   33 o   17.710   5.5137   17.449   7.3520   17.971   8.2190 -0.5226345 11.02741 
1 1 1   10   11   34 o   12.587   4.1830   12.100   5.7658   13.074   6.0618 -0.9740000 8.365982 
1 1 1   10   12    0 o  178.583   4.5419  193.849   5.2552  163.317   7.4094 30.53149 9.083886 
1 1 1   10   12    1 o  271.210   7.7432  271.520   10.098  270.901   11.741 0.6186829 15.48636 
1 1 1   10   12    2 o  428.144   17.605  437.351   21.780  418.937   27.666 18.41464 35.21021 
1 1 1   10   12    3 o   33.924   1.7253   34.240   2.4726   33.608   2.4069 0.6314011 3.450657 
1 1 1   10   12    4 o  198.665   6.2262  188.789   8.1114  208.540   9.4482 -19.75098 12.45245 
1 1 1   10   12    5 o  252.640   6.5056  278.882   8.4321  226.398   9.9091 52.48427 13.01117 
1 1 1   10   12    6 o  253.975   7.9761  267.241   9.2976  240.708   12.963 26.53293 15.95227 
1 1 1   10   12    7 o   91.609   2.8939  109.603   3.3763   73.615   4.7011 35.98787 5.787881 
1 1 1   10   12    8 o   58.113   4.1347   24.125   7.2259   92.100   4.0212 -67.97415 8.269403 
1 1 1   10   12    9 o  176.154   5.5994  185.119   7.1316  167.189   8.6346 17.92926 11.19890 
1 1 1   10   12   10 o   96.871   3.0188   98.530   3.8376   95.213   4.6611 3.316826 6.037590 
1 1 1   10   12   11 o  232.716   8.0388  235.547   10.439  229.885   12.228 5.661697 16.07755 
1 1 1   10   12   12 o   45.768   3.7578   19.681   6.4237   71.855   3.9013 -52.17403 7.515599 
1 1 1   10   12   13 o   54.974   2.5431   41.748   3.9380   68.201   3.2188 -26.45287 5.086143 
1 1 1   10   12   14 f  141.141   4.1864  141.577   5.6933  140.704   6.1391 0.8732300 8.372703 
1 1 1   10   12   15 o   18.267   3.3152   11.128   4.8069   25.405   4.5668 -14.27759 6.630335 
1 1 1   10   12   16 o  283.366   8.3702  264.448   12.608  302.283   11.013 -37.83594 16.74036 
1 1 1   10   12   17 o   36.858   3.5543   13.775   5.6641   59.941   4.2955 -46.16619 7.108632 
1 1 1   10   12   18 o   96.197   3.6364   92.003   5.1539  100.390   5.1314 -8.386635 7.272803 
1 1 1   10   12   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12   20 o   97.625   5.6229  ?   ?    97.625   5.6229      ?      ? 
1 1 1   10   12   21 o  125.629   4.5271  135.684   5.4134  115.575   7.2576 20.10921 9.054104 
1 1 1   10   12   22 o  145.110   5.6322  144.149   6.7441  146.072   9.0224 -1.923538 11.26442 
1 1 1   10   12   23 o   88.409   6.3121   45.906   9.1334  130.912   8.7151 -85.00607 12.62429 
1 1 1   10   12   24 o   45.935   4.3086   15.067   6.5054   76.803   5.6511 -61.73656 8.617176 
1 1 1   10   12   25 o   31.924   3.8174   12.003   5.5327   51.845   5.2611 -39.84244 7.634756 
1 1 1   10   12   26 o   43.691   3.7048   47.307   4.2674   40.076   6.0574 7.231190 7.409601 
1 1 1   10   12   27 o   63.736   3.4432   65.620   4.2334   61.851   5.4315 3.768604 6.886448 
1 1 1   10   12   28 o   31.770   4.5894   28.761   6.1681   34.778   6.7973 -6.017088 9.178752 
1 1 1   10   12   29 f   15.906   4.5504   18.297   6.7517   13.516   6.1025 4.780045 9.100900 
1 1 1   10   12   30 o   19.023   5.1868   16.625   7.0161   21.421   7.6412 -4.796019 10.37367 
1 1 1   10   12   31 f   17.874   4.9667   16.114   6.8515   19.634   7.1923 -3.520134 9.933447 
1 1 1   10   12   32 o   39.359   4.8637   24.781   8.3847   53.938   4.9316 -29.15768 9.727485 
1 1 1   10   12   33 o   18.257   5.2476   17.981   7.2630   18.532   7.5761 -0.5513630 10.49522 
1 1 1   10   12   34 o   17.660   5.1887   13.621   6.3482   21.699   8.2091 -8.078105 10.37734 
1 1 1   10   13    0 o  181.372   4.4441  199.187   4.6483  163.557   7.5759 35.63081 8.888262 
1 1 1   10   13    1 o   77.351   2.3340   73.866   2.5074   80.837   3.9374 -6.970734 4.668021 
1 1 1   10   13    2 o  211.633   4.6750  206.995   5.7317  216.271   7.3872 -9.276443 9.350016 
1 1 1   10   13    3 o   85.293   2.6233   85.966   2.6210   84.620   4.5450 1.346207 5.246558 
1 1 1   10   13    4 o  133.379   4.0163  133.609   5.4323  133.150   5.9170 0.4597015 8.032509 
1 1 1   10   13    5 o  134.486   3.7480  130.264   5.6183  138.709   4.9623 -8.444321 7.495958 
1 1 1   10   13    6 o  141.744   5.0029  155.131   5.9187  128.357   8.0675 26.77441 10.00581 
1 1 1   10   13    7 o  166.456   5.0441  162.499   6.6652  170.413   7.5727 -7.913986 10.08815 
1 1 1   10   13    8 o  129.018   9.0221   46.083   15.661  211.952   8.9631 -165.8681 18.04420 
1 1 1   10   13    9 o  118.597   3.3432  120.707   4.7541  116.486   4.7016 4.221336 6.686316 
1 1 1   10   13   10 o  185.203   5.4203  187.077   6.7676  183.328   8.4686 3.748383 10.84055 
1 1 1   10   13   11 o  114.967   3.6999  120.437   4.3782  109.496   5.9655 10.94125 7.399721 
1 1 1   10   13   12 o  105.702   3.5179  108.795   4.3920  102.610   5.4967 6.184875 7.035812 
1 1 1   10   13   13 o   90.876   3.2040   91.794   4.0899   89.957   4.9331 1.836731 6.408007 
1 1 1   10   13   14 o   79.063   5.3256   23.323   9.4172  134.803   4.9764 -111.4798 10.65123 
1 1 1   10   13   15 o   79.826   2.8885   69.260   4.0549   90.392   4.1149 -21.13213 5.777056 
1 1 1   10   13   16 o  203.785   6.3458  199.818   9.2656  207.752   8.6732 -7.933716 12.69156 
1 1 1   10   13   17 o   51.714   3.7938   23.900   6.6594   79.528   3.6364 -55.62735 7.587563 
1 1 1   10   13   18 f  186.020   6.3127  173.428   9.1268  198.612   8.7236 -25.18343 12.62533 
1 1 1   10   13   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   13   21 o  109.317   4.0975  115.729   4.7144  102.904   6.7031 12.82485 8.194989 
1 1 1   10   13   22 o   69.884   5.5630   27.362   8.8180  112.406   6.7845 -85.04334 11.12592 
1 1 1   10   13   23 o   25.285   3.7996   11.414   5.2892   39.156   5.4564 -27.74194 7.599255 
1 1 1   10   13   24 o   48.111   3.2315   45.782   4.4613   50.440   4.6762 -4.658833 6.462936 
1 1 1   10   13   25 o   35.623   3.2414   35.858   4.7650   35.388   4.3957 0.4699364 6.482827 
1 1 1   10   13   26 o   19.213   4.6974   13.753   5.9537   24.673   7.2675 -10.91962 9.394837 
1 1 1   10   13   27 o   29.862   3.9141   13.530   5.9899   46.194   5.0402 -32.66390 7.828292 
1 1 1   10   13   28 f   26.227   4.3193   15.739   6.6625   36.714   5.4987 -20.97460 8.638546 
1 1 1   10   13   29 o   49.166   3.3035   48.504   4.5556   49.828   4.7852 -1.323921 6.606926 
1 1 1   10   13   30 o   62.259   3.3234   59.126   4.7921   65.393   4.6059 -6.266823 6.646737 
1 1 1   10   13   31 o   43.134   3.9115   45.041   5.5160   41.228   5.5472 3.813671 7.822905 
1 1 1   10   13   32 f   43.599   5.6871   40.279   7.2374   46.919   8.7746 -6.640266 11.37421 
1 1 1   10   13   33 o   28.527   5.3128   22.980   8.0869   34.074   6.8926 -11.09455 10.62570 
1 1 1   10   13   34 o   37.069   5.8130   28.306   8.9680   45.832   7.3985 -17.52607 11.62596 
1 1 1   10   14    0 o  111.309   3.0060  111.309   3.0060  ?   ?       ?      ? 
1 1 1   10   14    1 o  145.020   3.5160  135.611   4.1975  154.428   5.6417 -18.81744 7.031952 
1 1 1   10   14    2 o   91.863   4.0886   78.992   5.6134  104.733   5.9461 -25.74083 8.177215 
1 1 1   10   14    3 o  130.988   3.7633  145.305   3.5966  116.672   6.6118 28.63320 7.526689 
1 1 1   10   14    4 o   90.579   2.6576  100.289   3.0663   80.870   4.3415 19.41842 5.315200 
1 1 1   10   14    5 o  135.711   4.4130  110.655   6.6334  160.767   5.8222 -50.11154 8.826050 
1 1 1   10   14    6 o  162.385   4.8556  176.670   5.8761  148.100   7.7317 28.57045 9.711196 
1 1 1   10   14    7 o   58.298   3.9421   26.906   7.0023   89.691   3.6232 -62.78539 7.884132 
1 1 1   10   14    8 o   91.117   2.8611   89.407   3.9064   92.827   4.1813 -3.419212 5.722223 
1 1 1   10   14    9 o   57.206   2.2444   51.359   3.2551   63.053   3.0908 -11.69449 4.488739 
1 1 1   10   14   10 o   49.477   3.7686   22.470   6.4266   76.485   3.9381 -54.01520 7.537250 
1 1 1   10   14   11 o  134.858   8.6536   39.010   15.884  230.706   6.8733 -191.6956 17.30712 
1 1 1   10   14   12 o   84.376   5.9431   26.315   10.220  142.436   6.0688 -116.1204 11.88611 
1 1 1   10   14   13 o   80.917   5.4685   26.148   9.8598  135.687   4.7329 -109.5390 10.93691 
1 1 1   10   14   14 o   72.019   3.6906   43.259   6.0726  100.780   4.1959 -57.52131 7.381200 
1 1 1   10   14   15 o   79.436   3.2205   95.930   4.0948   62.942   4.9718 32.98773 6.440937 
1 1 1   10   14   16 o   91.072   3.9030   91.072   3.9030  ?   ?       ?      ? 
1 1 1   10   14   17 o   72.206   4.8434   23.482   8.9403  120.929   3.7292 -97.44637 9.686839 
1 1 1   10   14   18 o   38.735   3.0586   42.236   3.9794   35.235   4.6458 7.000942 6.117166 
1 1 1   10   14   19 o   10.346   4.8337   10.346   4.8337  ?   ?       ?      ? 
1 1 1   10   14   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   14   21 o   64.716   5.0018   26.311   8.3906  103.121   5.4471 -76.80995 10.00366 
1 1 1   10   14   22 o  102.313   3.9960   99.614   4.7573  105.012   6.4218 -5.397781 7.991958 
1 1 1   10   14   23 o   99.703   3.9663   95.849   5.0208  103.557   6.1414 -7.707703 7.932543 
1 1 1   10   14   24 o   46.741   4.6470   17.244   6.9796   76.237   6.1370 -58.99294 9.293975 
1 1 1   10   14   25 o   44.862   4.1081   14.361   6.4152   75.362   5.1331 -61.00123 8.216109 
1 1 1   10   14   26 o   25.280   5.0709   23.495   7.2203   27.066   7.1220 -3.570210 10.14178 
1 1 1   10   14   27 o   14.192   4.3333   13.475   5.9110   14.908   6.3380 -1.433948 8.666627 
1 1 1   10   14   28 o   19.364   4.9490   16.894   6.7577   21.834   7.2321 -4.939476 9.897992 
1 1 1   10   14   29 o   40.778   4.0573   16.292   6.8668   65.264   4.3236 -48.97215 8.114594 
1 1 1   10   14   30 o   34.990   3.8176   13.493   6.2449   56.486   4.3929 -42.99261 7.635201 
1 1 1   10   14   31 o   32.812   4.4860   36.074   5.7353   29.551   6.8994 6.523895 8.971954 
1 1 1   10   14   32 o   62.368   4.3060   58.939   6.7664   65.798   5.3275 -6.858849 8.611989 
1 1 1   10   14   33 o   44.461   5.7573   39.938   8.7338   48.983   7.5037 -9.044407 11.51456 
1 1 1   10   14   34 o   15.605   4.8807   15.431   6.9067   15.778   6.8980 -0.3473368 9.761361 
1 1 1   10   15    0 o  103.943   2.7185  103.943   2.7185  ?   ?       ?      ? 
1 1 1   10   15    1 o   78.336   2.0238   78.157   2.2839   78.514   3.3417 -0.3576508 4.047619 
1 1 1   10   15    2 o   39.289   1.4823   38.186   1.6995   40.393   2.4291 -2.207462 2.964599 
1 1 1   10   15    3 o  102.631   2.7967  100.625   3.0988  104.637   4.6566 -4.011871 5.593460 
1 1 1   10   15    4 o   31.393   1.7527   31.160   2.2407   31.625   2.6959 -0.4653797 3.505499 
1 1 1   10   15    5 o  125.428   3.4700  122.226   4.1259  128.629   5.5805 -6.403122 6.940091 
1 1 1   10   15    6 f  116.905   3.1196  121.994   4.1690  111.816   4.6419 10.17867 6.239232 
1 1 1   10   15    7 o   75.784   2.8329   53.812   4.7042   97.756   3.1577 -43.94455 5.665729 
1 1 1   10   15    8 o  138.348   4.3381  143.385   5.2134  133.310   6.9353 10.07545 8.676278 
1 1 1   10   15    9 o   67.408   2.5008   78.194   3.0232   56.622   3.9846 21.57208 5.001625 
1 1 1   10   15   10 o  103.650   4.2511   79.205   5.7677  128.095   6.2467 -48.88991 8.502199 
1 1 1   10   15   11 o   99.263   6.8358   38.812   12.003  159.714   6.5455 -120.9023 13.67164 
1 1 1   10   15   12 o   66.167   4.4179   28.684   7.9044  103.649   3.9485 -74.96545 8.835789 
1 1 1   10   15   13 o   94.032   6.4328   32.685   11.486  155.379   5.7953 -122.6939 12.86562 
1 1 1   10   15   14 o   44.327   3.1331   27.330   5.1622   61.324   3.5520 -33.99321 6.266181 
1 1 1   10   15   15 o  116.933   3.8494  106.412   5.7231  127.455   5.1496 -21.04243 7.698808 
1 1 1   10   15   16 o   70.932   2.7139   69.333   3.8853   72.531   3.7901 -3.197662 5.427773 
1 1 1   10   15   17 o   65.279   4.5902   17.135   7.5759  113.422   5.1851 -96.28656 9.180346 
1 1 1   10   15   18 o   14.622   4.1086   12.849   5.4501   16.395   6.1496 -3.546764 8.217126 
1 1 1   10   15   19 f   20.766   4.2927   16.143   5.9648   25.389   6.1751 -9.245163 8.585480 
1 1 1   10   15   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   15   21 o   77.015   4.9960  ?   ?    77.015   4.9960      ?      ? 
1 1 1   10   15   22 o   79.944   4.3343   56.454   6.0604  103.435   6.1981 -46.98057 8.668589 
1 1 1   10   15   23 o   20.710   4.3378   13.260   5.8825   28.161   6.3768 -14.90110 8.675666 
1 1 1   10   15   24 o   26.889   4.5824   29.831   5.9743   23.948   6.9500 5.883801 9.164851 
1 1 1   10   15   25 o   76.463   5.6675   33.351   9.6599  119.575   5.9301 -86.22407 11.33491 
1 1 1   10   15   26 o   25.173   5.7473   14.630   6.2761   35.717   9.6300 -21.08685 11.49463 
1 1 1   10   15   27 o   36.324   4.0095   39.473   5.2597   33.174   6.0532 6.298882 8.019088 
1 1 1   10   15   28 o   27.724   4.9941   25.085   7.0686   30.363   7.0569 -5.277899 9.988175 
1 1 1   10   15   29 o   37.123   4.4262   20.898   7.4589   53.347   4.7678 -32.44923 8.852498 
1 1 1   10   15   30 o   21.214   5.0086   17.910   7.0947   24.519   7.0716 -6.609236 10.01713 
1 1 1   10   15   31 o   52.050   5.5597   49.303   9.5027   54.797   5.7741 -5.493656 11.11936 
1 1 1   10   15   32 o   43.770   4.4071   46.253   5.6463   41.286   6.7683 4.967018 8.814260 
1 1 1   10   15   33 o   39.678   5.0816   41.806   6.5209   37.550   7.7955 4.256271 10.16326 
1 1 1   10   15   34 o   13.697   4.4150   12.628   5.9309   14.766   6.5417 -2.137304 8.830031 
1 1 1   10   16    0 o   48.013   1.9096   48.013   1.9096  ?   ?       ?      ? 
1 1 1   10   16    1 o  109.595   3.4223  109.595   3.4223  ?   ?       ?      ? 
1 1 1   10   16    2 o  198.969   4.5069  197.099   5.1149  200.840   7.4219 -3.741257 9.013734 
1 1 1   10   16    3 o  170.921   4.4298  169.957   5.0765  171.885   7.2610 -1.927536 8.859635 
1 1 1   10   16    4 o  171.124   4.7231  180.040   5.0898  162.209   7.9577 17.83066 9.446204 
1 1 1   10   16    5 o   90.715   2.8692  101.401   2.7434   80.029   5.0402 21.37156 5.738433 
1 1 1   10   16    6 o   99.217   2.7052  101.531   2.9972   96.902   4.5044 4.629005 5.410442 
1 1 1   10   16    7 o  149.533   4.2421  167.610   4.1923  131.456   7.3762 36.15358 8.484273 
1 1 1   10   16    8 o   28.698   2.3764   24.796   3.7381   32.600   2.9352 -7.803682 4.752812 
1 1 1   10   16    9 o   41.671   2.2619   31.955   3.7195   51.386   2.5751 -19.43101 4.523875 
1 1 1   10   16   10 o   74.763   5.2289   26.024   9.4895  123.502   4.3952 -97.47774 10.45787 
1 1 1   10   16   11 o   26.735   2.7662   28.047   3.9439   25.424   3.8798 2.623262 5.532359 
1 1 1   10   16   12 o  109.064   3.3501  110.203   4.1456  107.925   5.2638 2.278381 6.700279 
1 1 1   10   16   13 o   68.370   2.5024   71.650   3.2097   65.090   3.8401 6.560074 5.004873 
1 1 1   10   16   14 o   67.939   4.7162   20.777   8.3589  115.101   4.3702 -94.32399 9.432346 
1 1 1   10   16   15 o   32.187   3.3445   14.424   5.6535   49.949   3.5751 -35.52504 6.689010 
1 1 1   10   16   16 f   92.923   3.6231   71.437   5.4937  114.409   4.7251 -42.97157 7.246197 
1 1 1   10   16   17 o  151.333   5.2206  146.863   6.5427  155.803   8.1370 -8.939560 10.44111 
1 1 1   10   16   18 o   48.249   3.7710   13.997   6.2388   82.502   4.2380 -68.50490 7.542101 
1 1 1   10   16   19 o   46.025   3.7804   27.081   6.3423   64.969   4.1159 -37.88724 7.560775 
1 1 1   10   16   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   16   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   16   22 o   45.654   3.1258   42.821   4.3578   48.486   4.4825 -5.664829 6.251668 
1 1 1   10   16   23 o   78.324   4.2329   54.149   6.2104  102.498   5.7534 -48.34964 8.465819 
1 1 1   10   16   24 o   46.657   4.1090   14.382   6.4367   78.931   5.1092 -64.54913 8.217998 
1 1 1   10   16   25 o   27.163   4.9189   26.883   6.7955   27.443   7.1136 -0.5591831 9.837770 
1 1 1   10   16   26 o   16.054   4.6836   14.465   6.2871   17.643   6.9437 -3.178465 9.367144 
1 1 1   10   16   27 o   24.078   4.7814   18.419   6.9994   29.736   6.5158 -11.31639 9.562799 
1 1 1   10   16   28 o   25.974   6.0360   24.786   7.1412   27.162   9.7332 -2.375090 12.07198 
1 1 1   10   16   29 o   34.313   4.7204   22.824   7.8066   45.802   5.3091 -22.97794 9.440830 
1 1 1   10   16   30 o   31.050   4.3484   15.618   6.7837   46.482   5.4420 -30.86430 8.696818 
1 1 1   10   16   31 o   39.626   3.5965   11.991   5.6860   67.260   4.4053 -55.26939 7.192922 
1 1 1   10   16   32 o   26.957   5.1019   25.020   7.1086   28.894   7.3202 -3.873795 10.20381 
1 1 1   10   16   33 f   17.861   5.1401   19.227   7.4581   16.495   7.0754 2.732069 10.28029 
1 1 1   10   17    0 o  122.551   4.3947  122.551   4.3947  ?   ?       ?      ? 
1 1 1   10   17    1 o  220.432   5.8114  220.432   5.8114  ?   ?       ?      ? 
1 1 1   10   17    2 o  180.441   5.0903  180.441   5.0903  ?   ?       ?      ? 
1 1 1   10   17    3 o   41.034   1.5379   40.309   1.9414   41.759   2.3858 -1.449997 3.075838 
1 1 1   10   17    4 o  143.630   3.7924  149.303   4.2057  137.957   6.3119 11.34616 7.584731 
1 1 1   10   17    5 o   45.719   1.5946   42.591   2.1264   48.847   2.3767 -6.256413 3.189114 
1 1 1   10   17    6 o   57.181   1.8607   65.077   2.0050   49.284   3.1350 15.79273 3.721325 
1 1 1   10   17    7 f   78.090   2.0767   76.679   2.6978   79.501   3.1581 -2.822495 4.153497 
1 1 1   10   17    8 o   91.137   2.9912   90.021   4.3928   92.254   4.0611 -2.232536 5.982456 
1 1 1   10   17    9 o  211.359   5.7059  216.421   7.4643  206.298   8.6320 10.12215 11.41171 
1 1 1   10   17   10 o  167.246   4.5842  163.583   6.8686  170.910   6.0731 -7.327835 9.168445 
1 1 1   10   17   11 o   25.649   3.0111   28.580   3.6821   22.718   4.7653 5.862036 6.022136 
1 1 1   10   17   12 o   71.583   2.2946   70.551   3.4041   72.615   3.0778 -2.064552 4.589207 
1 1 1   10   17   13 o  133.260   4.7934  133.866   5.4471  132.655   7.8891 1.210770 9.586872 
1 1 1   10   17   14 o   35.130   2.7249   32.180   4.1066   38.080   3.5827 -5.900661 5.449792 
1 1 1   10   17   15 o   90.606   3.2491   91.959   4.5845   89.254   4.6054 2.704628 6.498256 
1 1 1   10   17   16 o   77.331   3.1963   76.009   4.5179   78.652   4.5226 -2.643059 6.392617 
1 1 1   10   17   17 f   17.950   4.3840   16.645   6.1387   19.255   6.2605 -2.610281 8.767963 
1 1 1   10   17   18 o  131.878   5.4535  111.781   7.3860  151.975   8.0257 -40.19409 10.90709 
1 1 1   10   17   19 o   40.210   3.2953   36.818   4.5634   43.601   4.7553 -6.782604 6.590684 
1 1 1   10   17   20 o   13.280   5.7400   13.280   5.7400  ?   ?       ?      ? 
1 1 1   10   17   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   17   22 o   17.940   4.2160   10.472   4.9669   25.409   6.8139 -14.93714 8.432053 
1 1 1   10   17   23 o   99.478   4.0442   96.759   4.8758  102.197   6.4536 -5.437546 8.088397 
1 1 1   10   17   24 o   20.972   4.3798   14.646   6.0585   27.298   6.3264 -12.65273 8.759502 
1 1 1   10   17   25 o   67.176   3.0660   67.367   3.8693   66.986   4.7570 0.3810043 6.131927 
1 1 1   10   17   26 o   34.611   4.4510   29.010   6.9447   40.213   5.5693 -11.20345 8.902028 
1 1 1   10   17   27 o   19.104   4.9214   14.972   6.4191   23.235   7.4617 -8.263271 9.842864 
1 1 1   10   17   28 o   41.158   3.9047   45.080   5.0775   37.235   5.9335 7.844654 7.809436 
1 1 1   10   17   29 o   14.798   4.5469   13.868   6.2218   15.728   6.6321 -1.860510 9.093701 
1 1 1   10   17   30 f   33.841   3.9864   14.465   6.5255   53.218   4.5807 -38.75365 7.972770 
1 1 1   10   17   31 o   26.643   4.4938   15.674   6.7970   37.613   5.8804 -21.93871 8.987671 
1 1 1   10   17   32 o   18.960   5.1405   18.627   7.0853   19.294   7.4497 -0.6665096 10.28101 
1 1 1   10   17   33 o   43.039   5.1202   31.416   8.3207   54.663   5.9691 -23.24685 10.24036 
1 1 1   10   18    0 o  114.572   3.9249  118.470   3.6566  110.674   6.9461 7.795929 7.849757 
1 1 1   10   18    1 o   54.729   2.1291   54.729   2.1291  ?   ?       ?      ? 
1 1 1   10   18    2 o   79.723   2.4817   79.723   2.4817  ?   ?       ?      ? 
1 1 1   10   18    3 o   86.120   2.3320   82.570   2.6879   89.670   3.8117 -7.100578 4.664042 
1 1 1   10   18    4 o   76.072   1.8680   75.166   2.3492   76.978   2.9049 -1.812637 3.735947 
1 1 1   10   18    5 o   33.409   1.8015   31.080   2.2741   35.739   2.7947 -4.659876 3.603072 
1 1 1   10   18    6 o   96.503   2.6582  102.708   2.9067   90.297   4.4515 12.41052 5.316460 
1 1 1   10   18    7 o   60.540   1.8217   59.291   2.0686   61.789   2.9993 -2.497482 3.643484 
1 1 1   10   18    8 o   90.303   2.6453   95.973   3.8882   84.634   3.5879 11.33907 5.290694 
1 1 1   10   18    9 o   85.000   2.7312   85.788   3.7708   84.212   3.9519 1.575508 5.462309 
1 1 1   10   18   10 o  209.025   5.5061  214.296   6.0113  203.754   9.2267 10.54222 11.01214 
1 1 1   10   18   11 o   24.332   3.2374   25.989   4.1061   22.676   5.0064 3.313175 6.474883 
1 1 1   10   18   12 o   66.367   2.5895   64.519   3.6765   68.216   3.6476 -3.696442 5.178979 
1 1 1   10   18   13 o   90.025   3.0194   90.578   3.9612   89.472   4.5580 1.105865 6.038786 
1 1 1   10   18   14 o  166.630   5.4031  166.577   6.8924  166.682   8.3227 -0.1045990 10.80610 
1 1 1   10   18   15 o   29.892   3.6064   28.788   5.3835   30.996   4.8003 -2.208708 7.212777 
1 1 1   10   18   16 o   20.757   3.8859   11.383   5.1352   30.131   5.8336 -18.74718 7.771804 
1 1 1   10   18   17 f  146.636   5.4782  127.403   7.1807  165.870   8.2753 -38.46616 10.95638 
1 1 1   10   18   18 o  106.731   4.0801  104.804   4.9852  108.658   6.4603 -3.853638 8.160164 
1 1 1   10   18   19 o   33.682   3.6637   14.146   6.0175   53.217   4.1809 -39.07196 7.327345 
1 1 1   10   18   20 o   22.273   4.5574   17.880   6.4183   26.666   6.4718 -8.785486 9.114737 
1 1 1   10   18   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   18   22 o   97.731   6.1549  ?   ?    97.731   6.1549      ?      ? 
1 1 1   10   18   23 o   66.416   3.1204   62.441   4.2387   70.392   4.5804 -7.951241 6.240705 
1 1 1   10   18   24 o   34.770   3.9576   17.131   6.6081   52.408   4.3570 -35.27732 7.915213 
1 1 1   10   18   25 o   39.541   5.8598   36.633   8.4569   42.450   8.1136 -5.816956 11.71966 
1 1 1   10   18   26 o   16.633   4.6954   14.291   6.2189   18.975   7.0366 -4.683728 9.390847 
1 1 1   10   18   27 o   19.205   4.7329   13.435   6.1127   24.975   7.2273 -11.54023 9.465714 
1 1 1   10   18   28 f   48.448   3.5383   47.848   5.2238   49.048   4.7738 -1.199059 7.076537 
1 1 1   10   18   29 o   29.010   4.4036   18.032   7.3224   39.989   4.8939 -21.95661 8.807258 
1 1 1   10   18   30 o   15.182   4.6948   16.474   7.0167   13.891   6.2395 2.583334 9.389640 
1 1 1   10   18   31 o   18.662   5.3262   19.929   8.1205   17.396   6.8944 2.532858 10.65244 
1 1 1   10   18   32 o   25.116   5.5805   22.321   7.9954   27.912   7.7872 -5.590620 11.16097 
1 1 1   10   18   33 f   16.009   4.8319   13.321   6.0823   18.696   7.5096 -5.374429 9.663783 
1 1 1   10   19    0 o   90.908   3.0589   89.851   3.0248   91.965   5.3178 -2.113144 6.117874 
1 1 1   10   19    1 o   8.6451   3.7831   8.6451   3.7831  ?   ?       ?      ? 
1 1 1   10   19    2 o  116.874   3.2590  116.874   3.2590  ?   ?       ?      ? 
1 1 1   10   19    3 o   58.871   2.1484   58.871   2.1484  ?   ?       ?      ? 
1 1 1   10   19    4 o  173.932   4.1753  165.595   5.2678  182.270   6.4794 -16.67522 8.350604 
1 1 1   10   19    5 o   59.443   1.8046   59.469   2.1842   59.416   2.8733 0.5318451E-01 3.609244 
1 1 1   10   19    6 f  134.987   3.7161  148.535   3.8379  121.438   6.3645 27.09655 7.432113 
1 1 1   10   19    7 o   61.365   2.2336   57.173   2.5017   65.557   3.7010 -8.384270 4.467231 
1 1 1   10   19    8 o  112.057   3.3644  113.343   4.6996  110.771   4.8155 2.571976 6.728725 
1 1 1   10   19    9 o  101.034   2.5375   99.807   3.0035  102.262   4.0909 -2.455223 5.075072 
1 1 1   10   19   10 o   73.072   2.2192   73.464   2.4772   72.680   3.6827 0.7844772 4.438364 
1 1 1   10   19   11 o  112.542   3.2638  115.200   3.5617  109.884   5.4703 5.315788 6.527645 
1 1 1   10   19   12 o   50.586   2.3991   52.655   3.3586   48.517   3.4268 4.138336 4.798221 
1 1 1   10   19   13 o   61.032   2.5325   57.537   3.6010   64.526   3.5619 -6.988556 5.065011 
1 1 1   10   19   14 o  112.078   3.6287  112.429   4.8936  111.726   5.3592 0.7031860 7.257331 
1 1 1   10   19   15 o   60.079   4.5691   21.281   8.0628   98.878   4.3011 -77.59776 9.138298 
1 1 1   10   19   16 o   94.071   4.5617   66.592   6.3878  121.549   6.5139 -54.95657 9.123334 
1 1 1   10   19   17 o   98.267   5.3491   98.267   5.3491  ?   ?       ?      ? 
1 1 1   10   19   18 o   57.251   2.9785   55.939   4.2769   58.563   4.1464 -2.623814 5.956908 
1 1 1   10   19   19 o   47.318   4.1776   18.551   7.0451   76.084   4.4917 -57.53345 8.355114 
1 1 1   10   19   20 o   14.285   4.2246   13.796   5.7963   14.774   6.1477 -0.9779968 8.449299 
1 1 1   10   19   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   19   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   19   23 o  107.623   4.3676  105.077   5.2641  110.169   6.9708 -5.091782 8.735105 
1 1 1   10   19   24 o   35.625   3.9321   17.057   6.6032   54.193   4.2710 -37.13621 7.864118 
1 1 1   10   19   25 o   24.755   4.4751   18.219   6.5339   31.291   6.1168 -13.07175 8.950290 
1 1 1   10   19   26 o   62.582   3.2604   52.680   4.9382   72.483   4.2585 -19.80265 6.520813 
1 1 1   10   19   27 o   25.700   4.2594   15.463   6.5072   35.937   5.4979 -20.47380 8.518799 
1 1 1   10   19   28 o   37.865   3.8884   40.359   5.2302   35.370   5.7552 4.988930 7.776723 
1 1 1   10   19   29 o   33.347   4.5658   17.437   7.4070   49.257   5.3408 -31.82062 9.131671 
1 1 1   10   19   30 o   42.933   4.5796   20.700   7.8381   65.166   4.7385 -44.46516 9.159126 
1 1 1   10   19   31 o   24.448   5.5046   22.619   8.0841   26.277   7.4734 -3.658676 11.00930 
1 1 1   10   19   32 o   17.939   4.9888   12.606   6.0532   23.272   7.9318 -10.66639 9.977693 
1 1 1   10   19   33 o   16.707   4.8994   21.532   7.9346   11.883   5.7498 9.649016 9.798884 
1 1 1   10   20    0 o   89.248   2.7770   84.233   3.1174   94.263   4.5967 -10.03042 5.554038 
1 1 1   10   20    1 o   44.407   2.2733   44.407   2.2733  ?   ?       ?      ? 
1 1 1   10   20    2 o   75.497   2.5252   75.497   2.5252  ?   ?       ?      ? 
1 1 1   10   20    3 o  138.851   3.9216  138.851   3.9216  ?   ?       ?      ? 
1 1 1   10   20    4 o   34.924   2.2676   34.924   2.2676  ?   ?       ?      ? 
1 1 1   10   20    5 o   41.945   1.8815   41.943   2.3845   41.947   2.9109 -0.4245758E-02 3.762900 
1 1 1   10   20    6 o   21.538   2.7061   22.302   2.9194   20.774   4.5572 1.527380 5.412121 
1 1 1   10   20    7 o  147.639   4.3228  165.480   4.2673  129.798   7.5190 35.68161 8.645556 
1 1 1   10   20    8 o   15.662   3.3791   16.645   4.3340   14.679   5.1856 1.966960 6.758227 
1 1 1   10   20    9 o   75.538   2.2169   76.888   2.4997   74.188   3.6620 2.700272 4.433860 
1 1 1   10   20   10 o   79.977   2.1073   81.341   2.6026   78.613   3.3152 2.727867 4.214684 
1 1 1   10   20   11 o   50.242   1.7760   51.171   2.2402   49.312   2.7564 1.859051 3.551944 
1 1 1   10   20   12 o   33.843   2.6205   36.998   2.5665   30.688   4.5696 6.309656 5.240995 
1 1 1   10   20   13 o   44.742   2.2171   44.784   2.4963   44.700   3.6647 0.8371353E-01 4.434113 
1 1 1   10   20   14 o   62.932   2.6041   64.256   3.4669   61.608   3.8866 2.648453 5.208197 
1 1 1   10   20   15 o   53.301   4.0424   16.120   6.9994   90.483   4.0461 -74.36342 8.084713 
1 1 1   10   20   16 o   52.826   3.7781   29.649   6.6213   76.003   3.6408 -46.35368 7.556234 
1 1 1   10   20   17 o   70.559   2.9947   67.677   3.9765   73.442   4.4790 -5.765221 5.989486 
1 1 1   10   20   18 o   51.811   2.8776   55.367   3.8835   48.255   4.2474 7.111153 5.755173 
1 1 1   10   20   19 o   25.446   4.1319   16.456   6.3227   34.436   5.3213 -17.97925 8.263893 
1 1 1   10   20   20 f   43.934   2.9614   41.085   4.3147   46.784   4.0573 -5.699257 5.922722 
1 1 1   10   20   21 o   11.155   3.6745   12.324   5.5502   9.9848   4.8169 2.339557 7.348953 
1 1 1   10   20   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   20   23 o   35.453   3.4554   37.916   4.4186   32.990   5.3137 4.926609 6.910863 
1 1 1   10   20   24 o   24.626   4.1912   15.476   6.3038   33.775   5.5250 -18.29889 8.382338 
1 1 1   10   20   25 o   16.978   4.7366   17.889   6.7956   16.068   6.6000 1.820446 9.473117 
1 1 1   10   20   26 o   16.368   4.4712   12.112   5.5930   20.625   6.9776 -8.513171 8.942497 
1 1 1   10   20   27 o   25.156   5.4656   21.483   8.8129   28.829   6.4672 -7.345888 10.93122 
1 1 1   10   20   28 o   67.454   3.3839   60.851   5.0207   74.058   4.5383 -13.20777 6.767798 
1 1 1   10   20   29 o   34.624   4.1211   15.513   6.8060   53.734   4.6490 -38.22087 8.242270 
1 1 1   10   20   30 o   69.977   3.7507   69.138   5.4482   70.817   5.1564 -1.679146 7.501474 
1 1 1   10   20   31 o   19.214   5.2814   18.077   7.4020   20.351   7.5354 -2.274063 10.56279 
1 1 1   10   20   32 o   17.493   5.6285   16.226   7.2899   18.759   8.5778 -2.533575 11.25705 
1 1 1   10   21    0 o   45.007   1.6950   46.220   1.9618   43.794   2.7648 2.425800 3.390052 
1 1 1   10   21    1 o   48.265   1.6755   47.374   2.0420   49.155   2.6569 -1.781166 3.350947 
1 1 1   10   21    2 o   59.121   2.4344   59.121   2.4344  ?   ?       ?      ? 
1 1 1   10   21    3 o   19.887   3.6430   19.887   3.6430  ?   ?       ?      ? 
1 1 1   10   21    4 o   61.085   2.2709   61.085   2.2709  ?   ?       ?      ? 
1 1 1   10   21    5 o  115.056   3.4709  115.056   3.4709  ?   ?       ?      ? 
1 1 1   10   21    6 o  131.277   3.8311  128.241   4.2126  134.312   6.4003 -6.070450 7.662222 
1 1 1   10   21    7 o   46.070   2.1023   41.759   2.6158   50.380   3.2919 -8.620968 4.204671 
1 1 1   10   21    8 o   87.463   2.3498   87.131   3.5741   87.795   3.0515 -0.6636581 4.699559 
1 1 1   10   21    9 o  104.806   3.7125  111.319   4.3455   98.293   6.0207 13.02582 7.425072 
1 1 1   10   21   10 o   52.132   2.1937   53.961   2.9234   50.303   3.2716 3.658047 4.387461 
1 1 1   10   21   11 f  129.210   4.1060  128.114   5.5539  130.305   6.0491 -2.191315 8.212043 
1 1 1   10   21   12 o   85.585   2.7836   81.196   3.0059   89.973   4.6860 -8.777435 5.567225 
1 1 1   10   21   13 o   76.401   2.0043   76.023   2.5847   76.778   3.0641 -0.7555389 4.008655 
1 1 1   10   21   14 o   31.482   2.7173   30.757   2.9817   32.207   4.5436 -1.449324 5.434566 
1 1 1   10   21   15 o   57.040   2.8621   59.499   3.6971   54.580   4.3700 4.919071 5.724102 
1 1 1   10   21   16 o   78.160   3.1964   74.361   4.0587   81.959   4.9391 -7.598335 6.392748 
1 1 1   10   21   17 o   18.832   3.7752   13.285   5.8146   24.380   4.8166 -11.09480 7.550438 
1 1 1   10   21   18 o   30.758   3.8469   29.617   5.8261   31.900   5.0252 -2.283321 7.693848 
1 1 1   10   21   19 o   36.614   3.2365   36.860   4.6906   36.367   4.4607 0.4923935 6.473029 
1 1 1   10   21   20 o   18.440   4.2089   13.293   5.7871   23.588   6.1130 -10.29473 8.417805 
1 1 1   10   21   21 o   58.858   3.1871   57.490   4.6383   60.225   4.3723 -2.734539 6.374180 
1 1 1   10   21   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   21   23 o   25.251   6.4580  ?   ?    25.251   6.4580      ?      ? 
1 1 1   10   21   24 o   23.934   4.8663   13.946   6.0274   33.922   7.6415 -19.97588 9.732552 
1 1 1   10   21   25 o   50.033   3.0737   47.742   4.5362   52.325   4.1488 -4.582397 6.147342 
1 1 1   10   21   26 o   24.261   4.3813   16.252   6.5604   32.271   5.8090 -16.01871 8.762640 
1 1 1   10   21   27 o   14.870   4.2871   12.674   5.7501   17.066   6.3604 -4.391769 8.574242 
1 1 1   10   21   28 f   22.861   4.8400   15.236   6.5819   30.486   7.0979 -15.24997 9.679950 
1 1 1   10   21   29 o   23.847   5.9419   26.452   9.5349   21.242   7.0928 5.210108 11.88371 
1 1 1   10   21   30 o   25.764   5.6182   24.286   8.0432   27.242   7.8461 -2.955959 11.23634 
1 1 1   10   21   31 o   13.328   4.3361   14.859   6.5810   11.798   5.6478 3.060732 8.672226 
1 1 1   10   21   32 o   27.175   8.1631  ?   ?    27.175   8.1631      ?      ? 
1 1 1   10   22    0 o   17.286   3.7756   17.057   4.5357   17.515   6.0373 -0.4579315 7.551220 
1 1 1   10   22    1 o   22.439   3.8259   24.069   4.5908   20.810   6.1216 3.259134 7.651738 
1 1 1   10   22    2 o   49.776   2.3549   49.776   2.3549  ?   ?       ?      ? 
1 1 1   10   22    3 o   32.281   2.9843   32.281   2.9843  ?   ?       ?      ? 
1 1 1   10   22    4 o   32.808   2.5360   32.808   2.5360  ?   ?       ?      ? 
1 1 1   10   22    5 o   58.197   2.4205   58.197   2.4205  ?   ?       ?      ? 
1 1 1   10   22    6 o   38.775   2.4014   38.775   2.4014  ?   ?       ?      ? 
1 1 1   10   22    7 o  176.794   5.0698  175.489   5.4380  178.100   8.5580 -2.610657 10.13955 
1 1 1   10   22    8 o  106.616   3.2014  105.238   3.6193  107.994   5.2817 -2.756126 6.402816 
1 1 1   10   22    9 o   72.266   2.3398   73.141   2.6162   71.391   3.8800 1.749863 4.679579 
1 1 1   10   22   10 o   41.040   2.1718   40.800   2.6671   41.280   3.4283 -0.4802132 4.343549 
1 1 1   10   22   11 o  110.648   3.0454  110.583   3.5387  110.713   4.9574 -0.1305237 6.090845 
1 1 1   10   22   12 o  133.688   3.8864  131.592   4.3811  135.784   6.4206 -4.192139 7.772863 
1 1 1   10   22   13 o  104.254   3.1178  103.074   3.5588  105.433   5.1204 -2.359558 6.235645 
1 1 1   10   22   14 o   88.616   3.1073   96.177   3.6457   81.054   5.0329 15.12275 6.214562 
1 1 1   10   22   15 o   83.987   2.9995   76.819   3.4812   91.154   4.8857 -14.33454 5.999081 
1 1 1   10   22   16 o   33.866   3.0100   38.675   2.6734   29.058   5.3938 9.617411 6.020008 
1 1 1   10   22   17 o   70.750   3.1803   70.541   4.0923   70.958   4.8695 -0.4175720 6.360694 
1 1 1   10   22   18 o   47.821   4.1977   24.475   7.4165   71.167   3.9342 -46.69138 8.395331 
1 1 1   10   22   19 o   63.000   3.0126   66.016   4.0710   59.983   4.4417 6.032951 6.025114 
1 1 1   10   22   20 o   32.011   5.9270   31.061   9.1190   32.961   7.5737 -1.900471 11.85399 
1 1 1   10   22   21 o   21.680   4.5985   17.842   6.6295   25.517   6.3745 -7.675428 9.197044 
1 1 1   10   22   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   22   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   22   24 o   20.855   4.7902   23.283   7.1483   18.428   6.3785 4.855213 9.580323 
1 1 1   10   22   25 o   38.962   3.4903   12.326   5.8283   65.598   3.8419 -53.27227 6.980649 
1 1 1   10   22   26 o   18.843   4.6959   23.936   7.3051   13.750   5.9025 10.18563 9.391705 
1 1 1   10   22   27 o   18.637   4.6558   13.407   6.1397   23.867   7.0008 -10.45965 9.311618 
1 1 1   10   22   28 o   18.453   5.4084   20.230   8.6429   16.676   6.5040 3.553692 10.81674 
1 1 1   10   22   29 o   20.362   5.0141   20.426   7.1621   20.298   7.0193 0.1280403 10.02826 
1 1 1   10   22   30 o   12.935   4.1641   12.500   5.8503   13.370   5.9273 -0.8699188 8.328182 
1 1 1   10   22   31 o   14.546   4.5155   14.019   6.3562   15.073   6.4153 -1.053832 9.030902 
1 1 1   10   23    0 o   20.446   3.4957   23.019   3.4262   17.874   6.0943 5.145599 6.991387 
1 1 1   10   23    1 o   24.024   2.7304   25.446   3.4020   22.602   4.2717 2.844055 5.460853 
1 1 1   10   23    2 o   45.592   2.5318   45.592   2.5318  ?   ?       ?      ? 
1 1 1   10   23    3 o   42.047   2.3650   42.047   2.3650  ?   ?       ?      ? 
1 1 1   10   23    4 o   91.534   2.8074   91.534   2.8074  ?   ?       ?      ? 
1 1 1   10   23    5 o   42.322   2.2958   42.322   2.2958  ?   ?       ?      ? 
1 1 1   10   23    6 o   56.367   2.5157   56.367   2.5157  ?   ?       ?      ? 
1 1 1   10   23    7 o   94.842   3.4785  100.833   3.0648   88.852   6.2456 11.98119 6.957048 
1 1 1   10   23    8 o   64.563   2.1207   63.865   2.4975   65.260   3.4281 -1.395702 4.241448 
1 1 1   10   23    9 f   11.845   3.3502   12.714   4.6696   10.976   4.8051 1.737844 6.700315 
1 1 1   10   23   10 o  104.322   3.3040  104.744   3.5124  103.900   5.5972 0.8440933 6.607949 
1 1 1   10   23   11 o   69.225   2.2877   67.123   2.5684   71.327   3.7865 -4.204315 4.575389 
1 1 1   10   23   12 o   27.984   2.8677   24.295   3.7459   31.673   4.3431 -7.377890 5.735384 
1 1 1   10   23   13 o   53.831   1.8450   52.217   2.4377   55.445   2.7701 -3.228626 3.689999 
1 1 1   10   23   14 o   12.744   3.6189   12.718   4.8043   12.769   5.4134 -0.5088139E-01 7.237869 
1 1 1   10   23   15 o   24.328   3.5216   22.620   4.2544   26.035   5.6131 -3.414972 7.043234 
1 1 1   10   23   16 o   22.702   3.7858   19.431   4.6845   25.974   5.9484 -6.543131 7.571542 
1 1 1   10   23   17 o   54.793   1.8043   53.748   2.4210   55.837   2.6761 -2.089142 3.608660 
1 1 1   10   23   18 o   29.904   3.1693   31.828   3.1553   27.981   5.4974 3.846453 6.338516 
1 1 1   10   23   19 o   25.132   4.1404   19.838   6.6560   30.425   4.9264 -10.58693 8.280826 
1 1 1   10   23   20 o   16.624   4.5250   16.620   6.4907   16.628   6.3065 -0.8602142E-02 9.049909 
1 1 1   10   23   21 o   17.643   4.8053   18.182   6.8566   17.105   6.7343 1.076864 9.610610 
1 1 1   10   23   22 o   31.823   4.0946   22.159   6.9219   41.487   4.3761 -19.32799 8.189198 
1 1 1   10   23   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   23   24 o   17.333   4.3728   13.910   5.9626   20.756   6.3977 -6.845192 8.745518 
1 1 1   10   23   25 o   24.722   4.3753   29.939   5.9835   19.506   6.3852 10.43322 8.750582 
1 1 1   10   23   26 o   17.407   4.7629   17.788   7.0271   17.026   6.4312 0.7620068 9.525748 
1 1 1   10   23   27 o   18.239   5.3459   19.721   8.5444   16.758   6.4271 2.962072 10.69181 
1 1 1   10   23   28 o   33.215   4.0502   35.702   5.4748   30.728   5.9702 4.974699 8.100433 
1 1 1   10   23   29 o   15.916   4.4554   12.373   5.8185   19.460   6.7488 -7.086856 8.910750 
1 1 1   10   23   30 o   21.426   5.1061   24.704   7.6809   18.149   6.7299 6.554310 10.21213 
1 1 1   10   23   31 o   13.061   4.1780   11.044   5.3440   15.078   6.4237 -4.033951 8.355976 
1 1 1   10   24    0 o   38.241   2.0083   39.268   2.5445   37.214   3.1078 2.053810 4.016546 
1 1 1   10   24    1 o   73.818   2.6892   74.351   2.6823   73.285   4.6617 1.066467 5.378320 
1 1 1   10   24    2 o   35.585   2.5175   35.585   2.5175  ?   ?       ?      ? 
1 1 1   10   24    3 o   9.7103   4.3098   9.7103   4.3098  ?   ?       ?      ? 
1 1 1   10   24    4 o   21.095   4.3659   21.095   4.3659  ?   ?       ?      ? 
1 1 1   10   24    5 o   29.779   2.6997   29.779   2.6997  ?   ?       ?      ? 
1 1 1   10   24    6 o   59.308   2.3511   59.308   2.3511  ?   ?       ?      ? 
1 1 1   10   24    7 o   7.3347   3.5443   7.3347   3.5443  ?   ?       ?      ? 
1 1 1   10   24    8 o   26.029   3.4627   29.779   4.5011   22.279   5.2633 7.500265 6.925456 
1 1 1   10   24    9 o   14.526   3.7132   13.654   4.8179   15.399   5.6515 -1.744908 7.426414 
1 1 1   10   24   10 o   18.405   3.5696   17.682   4.6801   19.128   5.3913 -1.446455 7.139266 
1 1 1   10   24   11 o   35.365   2.4118   37.437   2.1907   33.293   4.2973 4.143803 4.823508 
1 1 1   10   24   12 o   44.810   1.8785   38.930   2.7460   50.689   2.5640 -11.75914 3.756939 
1 1 1   10   24   13 o   62.269   2.7097   60.845   2.7020   63.693   4.6977 -2.848797 5.419318 
1 1 1   10   24   14 o   25.141   3.2371   23.149   3.8350   27.133   5.2161 -3.984228 6.474145 
1 1 1   10   24   15 o   37.498   2.5164   30.391   3.3082   44.606   3.7928 -14.21468 5.032806 
1 1 1   10   24   16 o   60.727   2.2389   58.720   2.4817   62.735   3.7273 -4.014263 4.477885 
1 1 1   10   24   17 o   65.729   2.2694   63.870   2.7364   67.587   3.6211 -3.717350 4.538723 
1 1 1   10   24   18 o   14.345   4.0976   13.486   5.5573   15.205   6.0233 -1.718933 8.195290 
1 1 1   10   24   19 o   41.481   3.0251   45.808   3.3989   37.154   5.0053 8.654663 6.050191 
1 1 1   10   24   20 o   65.128   2.8771   67.851   3.2478   62.405   4.7500 5.445847 5.754135 
1 1 1   10   24   21 o   46.952   3.8294   34.182   6.2851   59.722   4.3764 -25.54047 7.658705 
1 1 1   10   24   22 o   25.559   4.7321   26.009   6.7834   25.108   6.5997 0.9016228 9.464191 
1 1 1   10   24   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   24   24 o   12.356   3.9898   11.090   5.3201   13.622   5.9472 -2.532587 7.979526 
1 1 1   10   24   25 o   24.419   4.1172   13.859   6.1430   34.979   5.4835 -21.11909 8.234392 
1 1 1   10   24   26 o   21.308   4.7463   24.975   6.7653   17.641   6.6588 7.334192 9.492560 
1 1 1   10   24   27 o   17.128   4.5675   13.607   6.1350   20.650   6.7683 -7.042741 9.134974 
1 1 1   10   24   28 o   13.749   4.3196   11.595   5.5128   15.903   6.6517 -4.307711 8.639179 
1 1 1   10   24   29 o   14.118   4.3252   13.924   6.1663   14.313   6.0667 -0.3895798 8.650354 
1 1 1   10   24   30 o   13.289   4.3471   14.361   6.6655   12.218   5.5821 2.143489 8.694200 
1 1 1   10   25    0 o   61.832   1.9984   62.241   2.5499   61.422   3.0777 0.8188553 3.996799 
1 1 1   10   25    1 o   31.981   2.6729   31.926   2.8471   32.035   4.5246 -0.1084518 5.345833 
1 1 1   10   25    2 o   15.352   4.9055   15.352   4.9055  ?   ?       ?      ? 
1 1 1   10   25    3 o   15.716   5.0347   15.716   5.0347  ?   ?       ?      ? 
1 1 1   10   25    4 o   72.046   2.5154   72.046   2.5154  ?   ?       ?      ? 
1 1 1   10   25    5 o   84.266   2.7423   84.266   2.7423  ?   ?       ?      ? 
1 1 1   10   25    6 f   41.787   2.3449   41.787   2.3449  ?   ?       ?      ? 
1 1 1   10   25    7 o   34.989   2.6441   34.989   2.6441  ?   ?       ?      ? 
1 1 1   10   25    8 o   54.396   2.7353   54.396   2.7353  ?   ?       ?      ? 
1 1 1   10   25    9 o   61.471   2.3748   62.653   2.4071   60.288   4.0944 2.364212 4.749513 
1 1 1   10   25   10 o   17.014   3.6763   17.265   4.7466   16.763   5.6151 0.5023346 7.352538 
1 1 1   10   25   11 o   18.536   3.2733   21.470   4.1326   15.602   5.0774 5.868529 6.546609 
1 1 1   10   25   12 o   40.376   2.1445   39.202   2.6689   41.550   3.3575 -2.348511 4.289078 
1 1 1   10   25   13 o   69.025   2.4216   70.588   2.7255   67.462   4.0035 3.125610 4.843201 
1 1 1   10   25   14 o   35.541   2.5679   37.951   2.6470   33.131   4.4011 4.819828 5.135808 
1 1 1   10   25   15 o   13.231   3.7995   10.817   4.5789   15.646   6.0646 -4.828884 7.599025 
1 1 1   10   25   16 o   31.144   4.0470   31.555   4.1756   30.733   6.9339 0.8228207 8.094087 
1 1 1   10   25   17 o   36.285   2.6985   37.377   3.0568   35.193   4.4478 2.184067 5.396925 
1 1 1   10   25   18 o   18.885   4.0204   16.044   5.0612   21.725   6.2482 -5.680679 8.040866 
1 1 1   10   25   19 o   14.082   4.1359   13.442   5.6998   14.722   5.9947 -1.279349 8.271887 
1 1 1   10   25   20 o   21.650   4.5748   18.647   6.0917   24.654   6.8268 -6.007360 9.149564 
1 1 1   10   25   21 o   15.390   4.2732   16.426   6.1073   14.355   5.9784 2.071108 8.546374 
1 1 1   10   25   22 o   43.390   3.2149   34.291   4.7015   52.490   4.3863 -18.19850 6.429884 
1 1 1   10   25   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   25   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   25   25 o   31.097   4.4612   32.312   5.7774   29.882   6.7993 2.430044 8.922421 
1 1 1   10   25   26 o   25.336   4.1963   13.734   6.1962   36.938   5.6607 -23.20386 8.392672 
1 1 1   10   25   27 o   17.810   4.8789   19.459   6.9839   16.162   6.8147 3.296862 9.757748 
1 1 1   10   25   28 o   20.790   4.5532   14.415   6.4783   27.166   6.3999 -12.75162 9.106454 
1 1 1   10   25   29 o   19.421   4.6573   13.107   6.2979   25.735   6.8628 -12.62821 9.314595 
1 1 1   10   26    0 o   28.363   2.3978   27.596   3.4094   29.130   3.3724 -1.534296 4.795523 
1 1 1   10   26    1 o   27.592   3.2028   27.752   3.4677   27.431   5.3857 0.3209267 6.405514 
1 1 1   10   26    2 f   14.481   3.5623   13.330   4.8668   15.633   5.2032 -2.302637 7.124571 
1 1 1   10   26    3 o   30.469   3.4091   30.469   3.4091  ?   ?       ?      ? 
1 1 1   10   26    4 o   74.071   2.7931   74.071   2.7931  ?   ?       ?      ? 
1 1 1   10   26    5 o   42.520   2.8376   42.520   2.8376  ?   ?       ?      ? 
1 1 1   10   26    6 o   18.783   4.3681   18.783   4.3681  ?   ?       ?      ? 
1 1 1   10   26    7 o   12.139   4.6620   12.139   4.6620  ?   ?       ?      ? 
1 1 1   10   26    8 o   31.367   2.9021   31.367   2.9021  ?   ?       ?      ? 
1 1 1   10   26    9 o   37.807   2.7581   37.807   2.7581  ?   ?       ?      ? 
1 1 1   10   26   10 o   23.010   3.3164   20.929   4.1780   25.091   5.1516 -4.162359 6.632861 
1 1 1   10   26   11 o   23.906   2.6657   23.028   3.8121   24.784   3.7272 -1.756006 5.331396 
1 1 1   10   26   12 o   42.535   2.3782   38.609   2.9522   46.460   3.7295 -7.851700 4.756481 
1 1 1   10   26   13 o   16.643   4.1076   16.988   5.8504   16.298   5.7673 0.6900082 8.215190 
1 1 1   10   26   14 o   29.535   3.2589   33.225   3.7641   25.846   5.3210 7.378851 6.517830 
1 1 1   10   26   15 o   20.599   3.8091   15.676   5.1292   25.522   5.6329 -9.846304 7.618291 
1 1 1   10   26   16 o   23.666   3.7710   25.494   5.1590   21.838   5.5014 3.655914 7.541901 
1 1 1   10   26   17 o   35.688   3.6219   24.683   6.0243   46.694   4.0223 -22.01093 7.243700 
1 1 1   10   26   18 f   15.189   4.0198   13.910   5.0406   16.469   6.2633 -2.558677 8.039666 
1 1 1   10   26   19 o   22.534   4.4395   22.253   6.1632   22.815   6.3915 -0.5629425 8.878982 
1 1 1   10   26   20 f   14.045   4.0916   12.217   5.3544   15.873   6.1882 -3.655809 8.183156 
1 1 1   10   26   21 o   35.934   3.2025   35.972   4.0190   35.897   4.9873 0.7534409E-01 6.405093 
1 1 1   10   26   22 o   42.831   3.1376   42.338   3.8075   43.323   4.9881 -0.9846191 6.275200 
1 1 1   10   26   23 o   20.265   4.2440   24.217   5.8138   16.312   6.1844 7.904863 8.488057 
1 1 1   10   26   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   26   25 o   40.611   3.3101   34.688   4.9079   46.533   4.4429 -11.84497 6.620179 
1 1 1   10   26   26 o   24.540   5.0014   23.458   7.3645   25.623   6.7691 -2.164970 10.00284 
1 1 1   10   26   27 o   16.091   4.6354   16.399   6.6766   15.783   6.4320 0.6166697 9.270774 
1 1 1   10   26   28 o   18.754   5.0595   19.123   7.5788   18.385   6.7049 0.7383785 10.11903 
1 1 1   10   27    0 o   28.849   2.5469   27.555   3.5645   30.143   3.6388 -2.588383 5.093811 
1 1 1   10   27    1 o   45.067   2.3997   42.370   2.8904   47.764   3.8314 -5.393909 4.799417 
1 1 1   10   27    2 o   25.752   2.9216   28.305   3.5428   23.199   4.6466 5.105545 5.843125 
1 1 1   10   27    3 o   33.029   3.4228   33.029   3.4228  ?   ?       ?      ? 
1 1 1   10   27    4 o   14.274   5.0034   14.274   5.0034  ?   ?       ?      ? 
1 1 1   10   27    5 o   37.795   2.7424   37.795   2.7424  ?   ?       ?      ? 
1 1 1   10   27    6 o   71.661   2.6052   71.661   2.6052  ?   ?       ?      ? 
1 1 1   10   27    7 o   34.695   3.0644   34.695   3.0644  ?   ?       ?      ? 
1 1 1   10   27    8 o   41.052   2.6471   41.052   2.6471  ?   ?       ?      ? 
1 1 1   10   27    9 o   47.228   2.5965   47.228   2.5965  ?   ?       ?      ? 
1 1 1   10   27   10 o   19.604   5.6474   19.604   5.6474  ?   ?       ?      ? 
1 1 1   10   27   11 o   21.545   3.9195   22.170   5.1732   20.920   5.8896 1.249901 7.838924 
1 1 1   10   27   12 o   22.128   3.4814   25.118   3.8878   19.137   5.7762 5.981728 6.962721 
1 1 1   10   27   13 o   16.216   3.9405   19.461   5.6613   12.971   5.4827 6.490417 7.881035 
1 1 1   10   27   14 o   12.519   3.8086   11.576   5.1423   13.461   5.6196 -1.885192 7.617275 
1 1 1   10   27   15 o   20.221   4.1498   17.617   5.9315   22.826   5.8054 -5.208475 8.299695 
1 1 1   10   27   16 o   26.105   3.7250   26.432   4.9964   25.779   5.5261 0.6531277 7.449904 
1 1 1   10   27   17 o   24.972   3.8512   18.967   5.8754   30.978   4.9807 -12.01115 7.702438 
1 1 1   10   27   18 o   45.467   2.3936   44.016   2.8967   46.918   3.8113 -2.902802 4.787145 
1 1 1   10   27   19 o   35.759   2.9842   27.697   4.2146   43.821   4.2260 -16.12440 5.968421 
1 1 1   10   27   20 o   30.353   3.7441   30.499   4.6472   30.206   5.8717 0.2934895 7.488207 
1 1 1   10   27   21 o   31.291   4.3981   32.083   6.0767   30.500   6.3596 1.583628 8.796111 
1 1 1   10   27   22 o   26.517   4.2858   22.849   6.0292   30.185   6.0926 -7.335836 8.571528 
1 1 1   10   27   23 o   31.902   4.0766   22.124   6.4259   41.679   5.0182 -19.55500 8.153145 
1 1 1   10   27   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   27   25 o   23.645   4.7449   18.204   7.1113   29.085   6.2836 -10.88110 9.489721 
1 1 1   10   27   26 o   22.443   4.4413   18.088   5.6067   26.799   6.8894 -8.710440 8.882507 
1 1 1   10   27   27 o   24.694   8.2397   24.694   8.2397  ?   ?       ?      ? 
1 1 1   10   28    0 o   20.810   3.7901   23.624   4.8862   17.997   5.7951 5.626873 7.580148 
1 1 1   10   28    1 o   41.231   2.8544   38.266   3.2618   44.197   4.6853 -5.930767 5.708881 
1 1 1   10   28    2 o   44.704   2.3784   45.029   3.2657   44.380   3.4586 0.6497154 4.756724 
1 1 1   10   28    3 o   42.899   3.4538   42.899   3.4538  ?   ?       ?      ? 
1 1 1   10   28    4 o   56.365   3.0833   56.365   3.0833  ?   ?       ?      ? 
1 1 1   10   28    5 o   28.215   4.3522   28.215   4.3522  ?   ?       ?      ? 
1 1 1   10   28    6 o   27.517   3.7586   27.517   3.7586  ?   ?       ?      ? 
1 1 1   10   28    7 o   45.156   3.1650   45.156   3.1650  ?   ?       ?      ? 
1 1 1   10   28    8 o   16.801   5.7883   16.801   5.7883  ?   ?       ?      ? 
1 1 1   10   28    9 o   26.990   3.6374   26.990   3.6374  ?   ?       ?      ? 
1 1 1   10   28   10 o   51.603   2.7192   51.603   2.7192  ?   ?       ?      ? 
1 1 1   10   28   11 o   22.332   5.3360   22.332   5.3360  ?   ?       ?      ? 
1 1 1   10   28   12 o   14.684   5.5244   14.684   5.5244  ?   ?       ?      ? 
1 1 1   10   28   13 o   13.811   3.9402   14.843   5.7490   12.778   5.3897 2.065034 7.880317 
1 1 1   10   28   14 o   41.503   2.6192   42.237   3.3022   40.769   4.0666 1.468426 5.238487 
1 1 1   10   28   15 o   50.465   2.7615   52.136   3.9909   48.794   3.8178 3.341858 5.522918 
1 1 1   10   28   16 o   19.082   4.1753   15.936   6.0139   22.228   5.7937 -6.292175 8.350680 
1 1 1   10   28   17 o   25.831   4.3985   29.535   5.9768   22.126   6.4547 7.409128 8.796926 
1 1 1   10   28   18 o   23.699   4.3770   25.682   5.6731   21.716   6.6670 3.966467 8.754094 
1 1 1   10   28   19 o   19.056   4.0908   14.708   5.6171   23.405   5.9487 -8.697194 8.181618 
1 1 1   10   28   20 o   19.004   4.4745   17.710   5.9255   20.298   6.7063 -2.588305 8.949092 
1 1 1   10   28   21 o   15.083   4.1951   12.265   5.4157   17.901   6.4082 -5.636177 8.390131 
1 1 1   10   28   22 o   24.404   4.4515   23.825   5.9603   24.983   6.6135 -1.157230 8.903008 
1 1 1   10   28   23 o   21.212   4.6924   19.156   6.3665   23.268   6.8950 -4.112583 9.384748 
1 1 1   10   28   24 o   17.819   6.6192   17.819   6.6192  ?   ?       ?      ? 
1 1 1   10   28   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   28   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   29    0 o   10.940   3.5335   10.742   4.6459   11.137   5.3253 -0.3954163 7.067057 
1 1 1   10   29    1 o   22.871   4.3726   23.657   5.0663   22.085   7.1281 1.571272 8.745112 
1 1 1   10   29    2 o   13.662   3.7928   13.077   5.4910   14.247   5.2335 -1.170665 7.585566 
1 1 1   10   29    3 o   13.258   5.4643   13.258   5.4643  ?   ?       ?      ? 
1 1 1   10   29    4 o   34.249   4.0370   34.249   4.0370  ?   ?       ?      ? 
1 1 1   10   29    5 o   18.636   5.3390   18.636   5.3390  ?   ?       ?      ? 
1 1 1   10   29    6 o   18.089   4.8721   18.089   4.8721  ?   ?       ?      ? 
1 1 1   10   29    7 o   24.649   3.5264   24.649   3.5264  ?   ?       ?      ? 
1 1 1   10   29    8 o   38.919   4.1992   38.919   4.1992  ?   ?       ?      ? 
1 1 1   10   29    9 o   17.621   5.7001   17.621   5.7001  ?   ?       ?      ? 
1 1 1   10   29   10 o   24.897   5.2606   24.897   5.2606  ?   ?       ?      ? 
1 1 1   10   29   11 f   16.562   5.5997   16.562   5.5997  ?   ?       ?      ? 
1 1 1   10   29   12 o   13.018   5.4562   13.018   5.4562  ?   ?       ?      ? 
1 1 1   10   29   13 o   43.698   2.9430   43.698   2.9430  ?   ?       ?      ? 
1 1 1   10   29   14 o   16.469   4.4924   15.607   5.7779   17.331   6.8806 -1.723169 8.984792 
1 1 1   10   29   15 o   25.684   3.6916   27.841   3.8105   23.527   6.3238 4.313931 7.383115 
1 1 1   10   29   16 o   11.410   3.6293   10.039   4.7396   12.781   5.4976 -2.741627 7.258597 
1 1 1   10   29   17 o   18.101   4.4046   19.215   6.1244   16.988   6.3320 2.227720 8.809159 
1 1 1   10   29   18 o   19.537   3.9747   20.438   4.9963   18.637   6.1829 1.800783 7.949340 
1 1 1   10   29   19 f   14.692   4.0454   13.817   5.3478   15.566   6.0715 -1.748634 8.090850 
1 1 1   10   29   20 o   25.321   4.1127   20.936   6.1775   29.706   5.4309 -8.770061 8.225318 
1 1 1   10   29   21 o   19.156   4.5281   17.964   6.2938   20.348   6.5119 -2.383898 9.056264 
1 1 1   10   29   22 o   12.484   3.9106   10.929   5.1299   14.038   5.9039 -3.108658 7.821249 
1 1 1   10   29   23 o   14.652   4.2595   13.088   5.7587   16.215   6.2777 -3.126831 8.518990 
1 1 1   10   29   24 o   16.719   7.2305   16.719   7.2305  ?   ?       ?      ? 
1 1 1   10   30    0 o   13.773   4.0733   12.963   5.1230   14.583   6.3342 -1.619791 8.146579 
1 1 1   10   30    1 o   28.938   3.8468   29.457   3.6269   28.418   6.7851 1.039284 7.693614 
1 1 1   10   30    2 o   27.183   3.2091   28.282   3.8570   26.084   5.1300 2.198132 6.418223 
1 1 1   10   30    3 o   20.215   4.9055   20.215   4.9055  ?   ?       ?      ? 
1 1 1   10   30    4 o   20.318   4.9708   20.318   4.9708  ?   ?       ?      ? 
1 1 1   10   30    5 f   27.241   4.9274   27.241   4.9274  ?   ?       ?      ? 
1 1 1   10   30    6 o   26.592   5.0036   26.592   5.0036  ?   ?       ?      ? 
1 1 1   10   30    7 o   25.298   5.3431   25.298   5.3431  ?   ?       ?      ? 
1 1 1   10   30    8 o   26.641   3.8619   26.641   3.8619  ?   ?       ?      ? 
1 1 1   10   30    9 o   15.575   5.7649   15.575   5.7649  ?   ?       ?      ? 
1 1 1   10   30   10 o   14.904   5.6802   14.904   5.6802  ?   ?       ?      ? 
1 1 1   10   30   11 o   14.412   5.1502   14.412   5.1502  ?   ?       ?      ? 
1 1 1   10   30   12 o   11.779   5.1596   11.779   5.1596  ?   ?       ?      ? 
1 1 1   10   30   13 f   16.887   5.8214   16.887   5.8214  ?   ?       ?      ? 
1 1 1   10   30   14 o   16.969   5.8927   16.969   5.8927  ?   ?       ?      ? 
1 1 1   10   30   15 o   16.940   4.1218   16.893   5.3591   16.987   6.2639 -0.9358597E-01 8.243597 
1 1 1   10   30   16 o   15.957   4.5820   13.317   5.6240   18.597   7.2353 -5.279808 9.163953 
1 1 1   10   30   17 o   24.000   4.0669   22.504   5.7706   25.495   5.7322 -2.991940 8.133780 
1 1 1   10   30   18 o   11.739   3.6648   11.112   4.7987   12.366   5.5402 -1.253816 7.329501 
1 1 1   10   30   19 o   10.608   3.4607   10.637   4.7975   10.578   4.9889 0.5895424E-01 6.921391 
1 1 1   10   30   20 o   21.343   4.2513   16.027   6.0532   26.659   5.9709 -10.63191 8.502519 
1 1 1   10   30   21 o   37.489   4.0143   45.595   3.7513   29.384   7.0983 16.21082 8.028623 
1 1 1   10   30   22 o   17.837   4.8896   17.357   6.1572   18.317   7.5974 -0.9601173 9.779139 
1 1 1   10   31    0 o   25.814   4.0866   29.824   3.6594   21.804   7.3081 8.020260 8.173104 
1 1 1   10   31    1 o   11.600   3.4632   11.851   4.8978   11.348   4.8977 0.5027609 6.926463 
1 1 1   10   31    2 o   16.597   4.0637   19.620   5.8172   13.574   5.6757 6.045937 8.127309 
1 1 1   10   31    3 o   14.818   5.7232   14.818   5.7232  ?   ?       ?      ? 
1 1 1   10   31    4 o   14.377   5.8543   14.377   5.8543  ?   ?       ?      ? 
1 1 1   10   31    5 o   13.530   5.6201   13.530   5.6201  ?   ?       ?      ? 
1 1 1   10   31    6 o   16.144   5.8161   16.144   5.8161  ?   ?       ?      ? 
1 1 1   10   31    7 o   21.054   5.0149   21.054   5.0149  ?   ?       ?      ? 
1 1 1   10   31    8 o   14.217   5.6610   14.217   5.6610  ?   ?       ?      ? 
1 1 1   10   31    9 o   19.190   5.7788   19.190   5.7788  ?   ?       ?      ? 
1 1 1   10   31   10 o   28.182   3.9278   28.182   3.9278  ?   ?       ?      ? 
1 1 1   10   31   11 o   14.405   5.6705   14.405   5.6705  ?   ?       ?      ? 
1 1 1   10   31   12 o   10.648   4.6269   10.648   4.6269  ?   ?       ?      ? 
1 1 1   10   31   13 o   28.018   5.2761   28.018   5.2761  ?   ?       ?      ? 
1 1 1   10   31   14 o   11.431   5.0204   11.431   5.0204  ?   ?       ?      ? 
1 1 1   10   31   15 o   12.214   5.3581   12.214   5.3581  ?   ?       ?      ? 
1 1 1   10   31   16 o   17.843   4.3710   19.599   6.1899   16.088   6.1732 3.511251 8.742061 
1 1 1   10   31   17 o   32.818   3.4263   25.898   5.0285   39.737   4.6552 -13.83862 6.852540 
1 1 1   10   31   18 o   17.240   4.2290   17.563   5.6783   16.917   6.2684 0.6455860 8.457931 
1 1 1   10   31   19 o   15.743   4.3619   15.958   6.2027   15.528   6.1346 0.4298468 8.723866 
1 1 1   10   31   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   32    4 o   10.996   5.0180   10.996   5.0180  ?   ?       ?      ? 
1 1 1   10   32    5 o   15.578   5.5822   15.578   5.5822  ?   ?       ?      ? 
1 1 1   10   32    6 o   20.946   6.0718   20.946   6.0718  ?   ?       ?      ? 
1 1 1   10   32    7 o   12.334   5.2799   12.334   5.2799  ?   ?       ?      ? 
1 1 1   10   32    8 o   23.816   4.7117   23.816   4.7117  ?   ?       ?      ? 
1 1 1   10   32    9 o   14.650   5.9366   14.650   5.9366  ?   ?       ?      ? 
1 1 1   10   32   10 o   33.330   5.3520   33.330   5.3520  ?   ?       ?      ? 
1 1 1   10   32   11 o   31.387   3.9105   31.387   3.9105  ?   ?       ?      ? 
1 1 1   10   32   12 o   31.594   4.4867   31.594   4.4867  ?   ?       ?      ? 
1 1 1   10   32   13 o   24.996   6.1586   24.996   6.1586  ?   ?       ?      ? 
1 1 1   10   32   14 o   23.032   5.6239   23.032   5.6239  ?   ?       ?      ? 
1 1 1   10   32   15 o   12.613   5.5323   12.613   5.5323  ?   ?       ?      ? 
1 1 1   10   32   16 o   13.952   5.7200   13.952   5.7200  ?   ?       ?      ? 
1 1 1   11  -22    0 f   12.837   4.3738   11.957   5.7289   13.717   6.6107 -1.759222 8.747682 
1 1 1   11  -21    0 o   13.699   4.3971   15.502   6.7522   11.896   5.6342 3.606251 8.794144 
1 1 1   11  -21    1 o   25.597   4.8984   28.543   4.7132   22.651   8.5885 5.891617 9.796785 
1 1 1   11  -21    2 o   17.305   4.9533   17.702   7.2279   16.908   6.7749 0.7948608 9.906639 
1 1 1   11  -21    3 o   12.971   4.3845   13.348   6.2179   12.594   6.1834 0.7540836 8.769043 
1 1 1   11  -21    4 o   13.428   6.2519   13.428   6.2519  ?   ?       ?      ? 
1 1 1   11  -20    0 o   26.102   5.3962   27.376   7.4896   24.827   7.7706 2.549244 10.79245 
1 1 1   11  -20    1 o   20.405   4.6864   22.442   5.1787   18.367   7.8121 4.075258 9.372771 
1 1 1   11  -20    2 o   21.235   5.6667   20.278   7.4677   22.192   8.5252 -1.914267 11.33339 
1 1 1   11  -20    3 o   31.365   4.9525   33.884   6.9450   28.846   7.0622 5.037863 9.904916 
1 1 1   11  -20    4 o   16.868   5.2212   14.319   6.4913   19.417   8.1798 -5.098098 10.44249 
1 1 1   11  -20    5 o   14.722   4.2792   14.613   5.5802   14.831   6.4891 -0.2171640 8.558431 
1 1 1   11  -20    6 o   15.690   4.9124   9.5525   4.4927   21.827   8.7375 -12.27461 9.824862 
1 1 1   11  -20    7 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -19    0 o   29.135   5.6057   29.265   6.8805   29.005   8.8517 0.2598400 11.21133 
1 1 1   11  -19    1 f   45.777   2.9500   46.894   3.6777   44.660   4.6135 2.234207 5.900024 
1 1 1   11  -19    2 f   23.343   5.7078   22.036   7.4889   24.650   8.6157 -2.613222 11.41553 
1 1 1   11  -19    3 f   31.438   4.6253   24.270   7.6329   38.606   5.2263 -14.33585 9.250684 
1 1 1   11  -19    4 o   24.032   4.9489   25.069   4.8839   22.996   8.6089 2.073038 9.897737 
1 1 1   11  -19    5 o   20.986   4.6537   18.313   5.6789   23.658   7.3741 -5.344345 9.307405 
1 1 1   11  -19    6 o   14.386   4.6914   15.192   6.6935   13.579   6.5753 1.613645 9.382807 
1 1 1   11  -19    7 o   15.259   4.7385   15.267   6.7618   15.251   6.6402 0.1566315E-01 9.477037 
1 1 1   11  -19    8 o   15.477   4.8363   15.668   6.8819   15.286   6.7970 0.3820372 9.672603 
1 1 1   11  -19    9 o   19.850   4.9341   18.615   6.1060   21.085   7.7524 -2.469929 9.868245 
1 1 1   11  -18    0 o   19.013   5.3226   19.327   7.1538   18.698   7.8831 0.6295033 10.64523 
1 1 1   11  -18    1 o   54.938   3.4338   53.753   5.3012   56.122   4.3658 -2.368687 6.867511 
1 1 1   11  -18    2 o   55.913   3.8903   54.442   5.1789   57.384   5.8067 -2.942371 7.780666 
1 1 1   11  -18    3 o   67.994   2.8631   66.566   3.4831   69.423   4.5451 -2.856804 5.726264 
1 1 1   11  -18    4 o   23.993   5.6110   26.236   7.4321   21.749   8.4081 4.486746 11.22198 
1 1 1   11  -18    5 o   19.531   5.0468   19.295   7.3796   19.767   6.8865 -0.4720821 10.09370 
1 1 1   11  -18    6 o   28.991   5.8191   27.801   7.3826   30.182   8.9969 -2.381248 11.63815 
1 1 1   11  -18    7 o   16.497   4.7737   16.083   6.9136   16.910   6.5845 -0.8272457 9.547429 
1 1 1   11  -18    8 o   16.156   5.1398   15.359   6.8055   16.952   7.7041 -1.592695 10.27954 
1 1 1   11  -18    9 o   28.359   5.3488   30.269   7.5533   26.450   7.5755 3.819202 10.69769 
1 1 1   11  -18   10 o   17.398   7.2663   17.398   7.2663  ?   ?       ?      ? 
1 1 1   11  -18   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -17    0 o   85.000   3.7805   84.402   4.1139   85.599   6.3438 -1.196877 7.560942 
1 1 1   11  -17    1 f   58.630   3.3471   57.737   5.0618   59.522   4.3808 -1.785191 6.694222 
1 1 1   11  -17    2 o   42.565   4.2211   42.080   5.4911   43.050   6.4124 -0.9691315 8.442255 
1 1 1   11  -17    3 o   17.862   4.7304   20.723   7.2801   15.000   6.0420 5.723503 9.460759 
1 1 1   11  -17    4 o   39.157   4.4965   39.085   5.3275   39.229   7.2451 -0.1439896 8.992999 
1 1 1   11  -17    5 o   29.322   4.9431   29.329   7.0988   29.315   6.8808 0.1445580E-01 9.886282 
1 1 1   11  -17    6 o   58.296   3.6617   55.273   3.4065   61.320   6.4829 -6.047054 7.323447 
1 1 1   11  -17    7 o   28.451   4.1269   29.836   4.4208   27.066   6.9701 2.770102 8.253814 
1 1 1   11  -17    8 o   20.922   5.2606   18.857   5.6941   22.988   8.8473 -4.131269 10.52125 
1 1 1   11  -17    9 o   47.882   3.1984   48.899   3.5181   46.864   5.3425 2.034855 6.396831 
1 1 1   11  -17   10 o   14.515   4.7040   10.548   4.7542   18.482   8.1184 -7.933690 9.408067 
1 1 1   11  -17   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -17   12 o   21.533   5.6908   23.907   7.7343   19.160   8.3501 4.747875 11.38169 
1 1 1   11  -17   13 o   21.374   5.5386   17.706   7.3285   25.041   8.3064 -7.335035 11.07714 
1 1 1   11  -16    0 o   45.193   3.3402   44.690   3.1770   45.696   5.8765 -1.006351 6.680341 
1 1 1   11  -16    1 o   24.010   4.6570   24.869   7.0548   23.151   6.0810 1.717302 9.313906 
1 1 1   11  -16    2 o   21.524   4.7673   20.315   5.0657   22.733   8.0776 -2.417828 9.534664 
1 1 1   11  -16    3 o   36.372   3.9419   31.559   6.6273   41.184   4.2698 -9.624710 7.883711 
1 1 1   11  -16    4 o   40.880   3.5438   39.770   3.5050   41.990   6.1604 -2.220543 7.087686 
1 1 1   11  -16    5 o   21.012   3.8867   25.997   4.6339   16.026   6.2411 9.970469 7.773343 
1 1 1   11  -16    6 o   28.111   4.8734   30.858   6.9592   25.363   6.8241 5.495644 9.746722 
1 1 1   11  -16    7 f   14.455   4.6906   14.495   6.4583   14.415   6.8042 0.7943249E-01 9.381190 
1 1 1   11  -16    8 o   27.727   4.8378   33.258   6.3008   22.196   7.3427 11.06227 9.675515 
1 1 1   11  -16    9 o   32.945   5.5437   30.352   6.7782   35.539   8.7742 -5.187149 11.08743 
1 1 1   11  -16   10 o   17.797   4.9951   16.155   6.8826   19.439   7.2411 -3.284023 9.990163 
1 1 1   11  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -16   12 o   12.891   5.9726  ?   ?    12.891   5.9726      ?      ? 
1 1 1   11  -16   13 f   13.721   4.2146   13.117   5.4643   14.326   6.4183 -1.209481 8.429289 
1 1 1   11  -16   14 o   28.689   5.6494   30.833   7.5875   26.545   8.3722 4.288210 11.29886 
1 1 1   11  -16   15 o   20.420   5.5097   21.009   7.8240   19.831   7.7597 1.178144 11.01938 
1 1 1   11  -15    0 o   17.909   3.7987   12.719   4.9882   23.099   5.7305 -10.38036 7.597427 
1 1 1   11  -15    1 o   60.215   2.6216   61.061   3.3873   59.368   4.0022 1.693207 5.243258 
1 1 1   11  -15    2 o   52.216   3.3019   51.077   3.2729   53.354   5.7358 -2.277252 6.603894 
1 1 1   11  -15    3 f   37.771   3.8410   32.910   6.5939   42.631   3.9412 -9.721077 7.681907 
1 1 1   11  -15    4 o   37.363   3.8449   34.817   6.2100   39.908   4.5353 -5.090942 7.689778 
1 1 1   11  -15    5 o   46.321   4.0223   42.245   5.3367   50.398   6.0197 -8.153584 8.044645 
1 1 1   11  -15    6 o   53.334   2.6299   52.507   3.3184   54.162   4.0810 -1.655231 5.259892 
1 1 1   11  -15    7 o   40.613   3.8184   38.957   3.5260   42.270   6.7740 -3.312977 7.636783 
1 1 1   11  -15    8 o   31.432   3.6789   32.684   3.8128   30.180   6.2928 2.503632 7.357789 
1 1 1   11  -15    9 o   29.207   3.9936   30.190   4.3283   28.225   6.7128 1.965216 7.987220 
1 1 1   11  -15   10 o   23.315   4.2477   26.582   4.2402   20.047   7.3615 6.535442 8.495399 
1 1 1   11  -15   11 o   10.578   4.7920   10.578   4.7920  ?   ?       ?      ? 
1 1 1   11  -15   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -15   13 o   23.646   5.3542   19.243   7.4719   28.049   7.6708 -8.806467 10.70842 
1 1 1   11  -15   14 o   22.376   5.4864   20.915   7.9021   23.837   7.6131 -2.922058 10.97280 
1 1 1   11  -15   15 o   20.760   5.3760   20.194   5.9550   21.326   8.9522 -1.131458 10.75198 
1 1 1   11  -15   16 o   23.403   5.6807   19.117   7.7668   27.689   8.2922 -8.572065 11.36146 
1 1 1   11  -15   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -14    0 o   44.392   2.3969   45.109   3.2065   43.674   3.5636 1.434113 4.793818 
1 1 1   11  -14    1 o   69.756   2.5812   70.585   3.2766   68.928   3.9892 1.657310 5.162358 
1 1 1   11  -14    2 o   18.827   3.8120   14.689   5.6062   22.964   5.1669 -8.274301 7.624092 
1 1 1   11  -14    3 o   15.870   3.9453   14.082   5.5334   17.658   5.6253 -3.576513 7.890618 
1 1 1   11  -14    4 o   38.302   2.8552   37.401   3.6329   39.203   4.4059 -1.802311 5.710500 
1 1 1   11  -14    5 o   30.556   3.3098   29.886   4.1717   31.226   5.1398 -1.340059 6.619665 
1 1 1   11  -14    6 o   30.325   5.1078   33.286   5.9715   27.364   8.2885 5.921959 10.21555 
1 1 1   11  -14    7 o   94.510   3.7014   92.161   5.9384   96.859   4.4200 -4.697517 7.402754 
1 1 1   11  -14    8 o   21.911   5.6910   20.149   7.2366   23.673   8.7853 -3.524101 11.38200 
1 1 1   11  -14    9 f   62.378   2.7712   64.554   3.3409   60.202   4.4224 4.351414 5.542488 
1 1 1   11  -14   10 o   26.562   4.1842   26.457   4.7267   26.666   6.9057 -0.2087269 8.368395 
1 1 1   11  -14   11 o   22.866   5.1305   20.926   7.4785   24.806   7.0258 -3.879473 10.26104 
1 1 1   11  -14   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -14   13 o   25.903   5.3208   27.717   7.7462   24.089   7.2966 3.628044 10.64159 
1 1 1   11  -14   14 o   18.710   4.6887   14.454   5.6438   22.965   7.4889 -8.510960 9.377429 
1 1 1   11  -14   15 o   22.956   4.4439   28.714   5.3383   17.199   7.1059 11.51418 8.887736 
1 1 1   11  -14   16 f   18.268   5.6152   18.312   7.6241   18.224   8.2458 0.8842468E-01 11.23035 
1 1 1   11  -14   17 o   12.957   4.0266   14.011   5.6701   11.903   5.7187 2.108105 8.053121 
1 1 1   11  -14   18 o   14.133   4.6576   15.983   7.1610   12.284   5.9576 3.698596 9.315187 
1 1 1   11  -13    0 o   44.462   2.3757   42.142   3.3120   46.783   3.4068 -4.640938 4.751374 
1 1 1   11  -13    1 o   49.889   2.1123   52.267   3.2055   47.511   2.7518 4.755566 4.224679 
1 1 1   11  -13    2 o   67.480   2.6975   66.774   3.7055   68.186   3.9212 -1.412209 5.395051 
1 1 1   11  -13    3 f   22.210   3.3811   21.276   5.6323   23.144   3.7423 -1.868185 6.762215 
1 1 1   11  -13    4 o   82.946   2.7361   83.607   3.9191   82.285   3.8192 1.321709 5.472281 
1 1 1   11  -13    5 f  120.904   4.3353  122.939   5.5912  118.869   6.6270 4.070183 8.670549 
1 1 1   11  -13    6 o   31.496   3.0921   31.545   3.7334   31.446   4.9301 0.9961891E-01 6.184197 
1 1 1   11  -13    7 o   56.268   3.4803   57.582   3.4743   54.953   6.0316 2.628307 6.960641 
1 1 1   11  -13    8 o   69.391   3.2433   69.641   4.9653   69.142   4.1738 0.4998093 6.486547 
1 1 1   11  -13    9 o   59.351   3.1259   59.511   4.6987   59.192   4.1239 0.3187866 6.251761 
1 1 1   11  -13   10 o   34.869   4.2850   43.962   5.1895   25.776   6.8200 18.18582 8.569946 
1 1 1   11  -13   11 o   18.862   5.1120   19.347   7.5148   18.376   6.9323 0.9706497 10.22393 
1 1 1   11  -13   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -13   13 f   18.818   7.1523  ?   ?    18.818   7.1523      ?      ? 
1 1 1   11  -13   14 o   20.045   4.0152   26.253   4.9954   13.838   6.2874 12.41509 8.030326 
1 1 1   11  -13   15 o   34.280   4.7149   33.313   7.3921   35.248   5.8548 -1.934788 9.429852 
1 1 1   11  -13   16 o   23.239   5.5949   24.907   8.2247   21.571   7.5872 3.336264 11.18975 
1 1 1   11  -13   17 o   15.655   4.6018   11.827   5.1562   19.483   7.6237 -7.656374 9.203660 
1 1 1   11  -13   18 o   24.226   5.9925   25.619   8.4164   22.832   8.5326 2.787010 11.98503 
1 1 1   11  -13   19 o   16.432   4.8429   15.693   6.1593   17.172   7.4750 -1.479489 9.685709 
1 1 1   11  -12    0 o   43.471   2.5297   45.030   3.2786   41.912   3.8534 3.117413 5.059419 
1 1 1   11  -12    1 o   53.998   2.2867   51.959   3.3733   56.038   3.0880 -4.078739 4.573315 
1 1 1   11  -12    2 o  114.702   3.2721  115.074   4.9067  114.330   4.3301 0.7440262 6.544127 
1 1 1   11  -12    3 o   49.353   2.3584   50.229   3.2999   48.478   3.3703 1.750881 4.716760 
1 1 1   11  -12    4 o  163.101   5.3636  158.357   7.8433  167.846   7.3182 -9.488785 10.72720 
1 1 1   11  -12    5 o   75.724   2.8587   77.068   3.8812   74.381   4.1984 2.687172 5.717486 
1 1 1   11  -12    6 o   87.180   2.9912   84.276   4.2139   90.084   4.2464 -5.808037 5.982376 
1 1 1   11  -12    7 o   18.592   3.9916   20.289   5.2740   16.895   5.9931 3.394114 7.983193 
1 1 1   11  -12    8 o   14.921   4.1043   17.047   5.9586   12.795   5.6459 4.252357 8.208635 
1 1 1   11  -12    9 o   37.607   4.0808   49.883   3.2841   25.331   7.4717 24.55220 8.161559 
1 1 1   11  -12   10 o   15.866   4.6656   17.217   7.1193   14.515   6.0321 2.702104 9.331146 
1 1 1   11  -12   11 o   50.865   4.1475   47.963   5.5768   53.766   6.1406 -5.803257 8.295052 
1 1 1   11  -12   12 o   78.438   6.3489   78.438   6.3489  ?   ?       ?      ? 
1 1 1   11  -12   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -12   14 o   13.350   4.1324   11.040   5.0111   15.660   6.5723 -4.619032 8.264725 
1 1 1   11  -12   15 o   17.687   5.4839   15.615   6.9870   19.758   8.4542 -4.143231 10.96776 
1 1 1   11  -12   16 o   23.683   4.6275   26.082   4.8944   21.284   7.8549 4.797453 9.254987 
1 1 1   11  -12   17 o   17.361   5.1631   16.369   7.2061   18.352   7.3962 -1.982870 10.32629 
1 1 1   11  -12   18 o   17.709   5.2356   19.611   7.9227   15.808   6.8466 3.803067 10.47116 
1 1 1   11  -12   19 o   15.102   4.8294   13.565   6.4747   16.638   7.1673 -3.072221 9.658781 
1 1 1   11  -12   20 o   14.242   4.3347   9.4307   4.5219   19.054   7.3967 -9.623273 8.669456 
1 1 1   11  -12   21 o   19.605   5.4388   14.746   6.9127   24.465   8.3986 -9.719040 10.87754 
1 1 1   11  -11    0 o   74.731   3.0127   72.915   4.7632   76.548   3.6903 -3.632751 6.025445 
1 1 1   11  -11    1 o  152.310   4.7807  150.995   7.0560  153.626   6.4525 -2.631317 9.561473 
1 1 1   11  -11    2 o   67.450   2.6982   66.826   3.7332   68.074   3.8967 -1.248444 5.396408 
1 1 1   11  -11    3 o   27.522   3.2313   24.877   5.1404   30.168   3.9170 -5.291763 6.462686 
1 1 1   11  -11    4 o   41.740   2.4956   39.168   3.7699   44.312   3.2710 -5.143147 4.991156 
1 1 1   11  -11    5 o  104.257   3.7924  116.892   5.5226   91.623   5.1989 25.26875 7.584702 
1 1 1   11  -11    6 o  119.566   3.7600  117.165   5.4534  121.966   5.1779 -4.801331 7.519949 
1 1 1   11  -11    7 o   90.917   3.4785   89.419   4.8938   92.414   4.9449 -2.994972 6.957072 
1 1 1   11  -11    8 o   37.033   2.9369   34.330   3.9240   39.736   4.3708 -5.406029 5.873831 
1 1 1   11  -11    9 o   61.459   2.5948   56.609   3.6557   66.310   3.6833 -9.700401 5.189504 
1 1 1   11  -11   10 o   74.379   2.8903   72.574   3.9056   76.184   4.2617 -3.610023 5.780680 
1 1 1   11  -11   11 o   21.201   5.0793   23.379   7.6426   19.023   6.6924 4.355703 10.15863 
1 1 1   11  -11   12 o   21.549   4.3175   22.436   5.2341   20.663   6.8679 1.772964 8.635016 
1 1 1   11  -11   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -11   14 o   14.246   4.1094   14.468   5.5225   14.025   6.0869 0.4430056 8.218727 
1 1 1   11  -11   15 f   18.750   5.0742   23.775   8.0332   13.725   6.2013 10.05045 10.14833 
1 1 1   11  -11   16 o   53.621   3.0328   51.692   3.8167   55.550   4.7142 -3.858418 6.065582 
1 1 1   11  -11   17 o   17.548   5.1629   19.601   7.8816   15.495   6.6710 4.105930 10.32576 
1 1 1   11  -11   18 o   18.979   4.9585   16.401   6.1244   21.557   7.7999 -5.155958 9.916945 
1 1 1   11  -11   19 o   61.856   4.3078   63.765   5.8711   59.946   6.3053 3.818935 8.615501 
1 1 1   11  -11   20 f   22.592   5.1855   25.522   6.5229   19.661   8.0628 5.861948 10.37098 
1 1 1   11  -11   21 o   18.927   5.5227   21.296   8.3787   16.558   7.1969 4.738197 11.04531 
1 1 1   11  -11   22 o   21.802   5.8881   25.085   8.7337   18.519   7.8994 6.566006 11.77617 
1 1 1   11  -10    0 o   38.625   2.3344   40.019   3.1942   37.231   3.4052 2.788155 4.668854 
1 1 1   11  -10    1 f   70.474   2.3016   70.967   3.3570   69.980   3.1497 0.9876404 4.603296 
1 1 1   11  -10    2 o   61.285   2.1601   61.450   3.1514   61.121   2.9553 0.3292389 4.320289 
1 1 1   11  -10    3 o   24.787   3.4948   19.000   5.8638   30.575   3.8038 -11.57538 6.989523 
1 1 1   11  -10    4 o   14.582   3.5581   10.426   4.5631   18.738   5.4606 -8.311333 7.116156 
1 1 1   11  -10    5 o   66.797   2.5840   67.122   3.6560   66.472   3.6525 0.6498108 5.167957 
1 1 1   11  -10    6 o   73.982   2.5943   72.327   3.7953   75.637   3.5380 -3.310417 5.188653 
1 1 1   11  -10    7 o  104.416   3.5944  103.844   4.9345  104.988   5.2277 -1.144257 7.188714 
1 1 1   11  -10    8 o   71.141   3.0117   78.974   4.0025   63.307   4.5013 15.66727 6.023475 
1 1 1   11  -10    9 o   50.126   2.6439   49.826   3.6647   50.425   3.8120 -0.5989189 5.287899 
1 1 1   11  -10   10 o   76.820   2.9267   72.995   4.0475   80.644   4.2284 -7.648415 5.853366 
1 1 1   11  -10   11 o   53.801   2.6084   53.473   3.5854   54.129   3.7894 -0.6557655 5.216755 
1 1 1   11  -10   12 o   88.645   3.3636   86.506   4.5017   90.784   4.9991 -4.277649 6.727268 
1 1 1   11  -10   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11  -10   14 o   36.885   5.9961  ?   ?    36.885   5.9961      ?      ? 
1 1 1   11  -10   15 o   28.217   4.9697   35.941   6.8389   20.493   7.2126 15.44819 9.939428 
1 1 1   11  -10   16 o   56.270   2.9101   52.678   3.6786   59.861   4.5101 -7.183590 5.820107 
1 1 1   11  -10   17 o   43.101   4.2199   41.346   6.5939   44.856   5.2679 -3.510265 8.439796 
1 1 1   11  -10   18 o   31.012   5.3652   32.101   4.4079   29.923   9.7831 2.178303 10.73032 
1 1 1   11  -10   19 o   27.150   5.8012   24.340   8.3857   29.959   8.0186 -5.619802 11.60248 
1 1 1   11  -10   20 o   20.915   4.9938   20.083   6.3413   21.747   7.7162 -1.663858 9.987575 
1 1 1   11  -10   21 o   22.832   5.7543   20.769   8.2532   24.894   8.0209 -4.125259 11.50864 
1 1 1   11  -10   22 o   17.393   5.3389   19.143   8.0472   15.643   7.0184 3.500412 10.67778 
1 1 1   11  -10   23 o   18.855   5.2601   16.513   6.3170   21.198   8.4126 -4.685003 10.52029 
1 1 1   11   -9    0 o   82.608   2.6688   81.450   3.7486   83.766   3.7997 -2.315773 5.337586 
1 1 1   11   -9    1 o   93.666   3.0057   94.216   4.5544   93.116   3.9234 1.100258 6.011305 
1 1 1   11   -9    2 o   36.327   2.3245   37.446   3.5499   35.207   3.0018 2.238644 4.648908 
1 1 1   11   -9    3 o   89.629   3.0129   89.704   4.2584   89.554   4.2633 0.1495895 6.025777 
1 1 1   11   -9    4 o   60.403   2.6708   60.661   3.3247   60.144   4.1808 0.5165291 5.341625 
1 1 1   11   -9    5 o   42.539   2.4218   41.875   3.5801   43.204   3.2623 -1.328396 4.843558 
1 1 1   11   -9    6 o   54.801   2.4600   53.665   3.3944   55.937   3.5616 -2.271511 4.920043 
1 1 1   11   -9    7 o   88.808   3.1456   87.212   4.2912   90.404   4.6005 -3.192291 6.291213 
1 1 1   11   -9    8 o  123.844   4.6524  138.489   6.8454  109.199   6.3023 29.28959 9.304757 
1 1 1   11   -9    9 o   42.931   2.8476   41.877   3.9934   43.985   4.0605 -2.107880 5.695191 
1 1 1   11   -9   10 o   98.356   3.4644   96.825   4.8201   99.886   4.9775 -3.060669 6.928864 
1 1 1   11   -9   11 o   82.372   3.1938   88.596   4.1684   76.148   4.8400 12.44827 6.387567 
1 1 1   11   -9   12 o   31.265   3.6774   34.108   4.3514   28.423   5.9295 5.685564 7.354835 
1 1 1   11   -9   13 o   57.407   3.5639   57.407   3.5639  ?   ?       ?      ? 
1 1 1   11   -9   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -9   15 o   41.711   4.3078   54.682   5.0966   28.741   6.9464 25.94079 8.615568 
1 1 1   11   -9   16 o   22.862   5.5548   21.711   8.0228   24.012   7.6849 -2.300541 11.10963 
1 1 1   11   -9   17 o   23.347   4.7462   22.135   6.1224   24.560   7.2542 -2.424353 9.492484 
1 1 1   11   -9   18 o   31.481   5.0226   25.233   8.3937   37.728   5.5183 -12.49447 10.04521 
1 1 1   11   -9   19 o   20.401   5.4917   18.699   7.8045   22.104   7.7282 -3.405228 10.98337 
1 1 1   11   -9   20 o   18.339   4.6840   20.355   6.2133   16.323   7.0110 4.032263 9.367967 
1 1 1   11   -9   21 o   17.333   5.1177   13.975   6.6673   20.691   7.7659 -6.715838 10.23535 
1 1 1   11   -9   22 o   20.170   5.7352   20.241   8.2306   20.099   7.9891 0.1414509 11.47035 
1 1 1   11   -9   23 o   22.505   4.7946   27.032   5.6809   17.978   7.7252 9.054083 9.589163 
1 1 1   11   -9   24 o   28.855   4.7308   39.538   5.3444   18.172   7.8075 21.36601 9.461543 
1 1 1   11   -8    0 o  186.637   5.7201  187.513   7.7930  185.762   8.3754 1.751343 11.44022 
1 1 1   11   -8    1 o  136.919   4.4971  139.215   6.1349  134.622   6.5771 4.593323 8.994160 
1 1 1   11   -8    2 o   20.219   2.8214   21.358   3.4641   19.079   4.4544 2.278576 5.642815 
1 1 1   11   -8    3 o   75.248   2.3929   75.518   3.3547   74.978   3.4131 0.5402832 4.785760 
1 1 1   11   -8    4 o   25.668   2.6366   26.005   3.5443   25.331   3.9044 0.6744652 5.273206 
1 1 1   11   -8    5 o   92.236   2.9629   91.718   4.4887   92.753   3.8687 -1.034592 5.925786 
1 1 1   11   -8    6 o   98.452   3.1677   99.000   4.6529   97.904   4.2997 1.096191 6.335302 
1 1 1   11   -8    7 o   75.807   2.9499   75.796   4.2494   75.817   4.0927 -0.2152252E-01 5.899760 
1 1 1   11   -8    8 o   85.606   3.1474   88.635   4.3739   82.577   4.5270 6.058525 6.294841 
1 1 1   11   -8    9 o   19.802   4.2894   20.773   6.0922   18.832   6.0400 1.941635 8.578829 
1 1 1   11   -8   10 o  121.902   3.6902  119.530   5.0428  124.274   5.3890 -4.744316 7.380437 
1 1 1   11   -8   11 o   80.985   4.7074  118.993   4.3078   42.976   8.3715 76.01675 9.414883 
1 1 1   11   -8   12 o   66.618   2.8271   67.162   3.5846   66.075   4.3728 1.086975 5.654234 
1 1 1   11   -8   13 o   43.343   2.6394   39.767   4.1678   46.919   3.2397 -7.152466 5.278859 
1 1 1   11   -8   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -8   15 o   32.323   3.1552   30.413   4.9175   34.233   3.9546 -3.819798 6.310373 
1 1 1   11   -8   16 o   45.133   4.0054   41.312   6.4114   48.955   4.8029 -7.642727 8.010860 
1 1 1   11   -8   17 f   23.752   4.5591   28.139   5.0229   19.364   7.6101 8.775295 9.118293 
1 1 1   11   -8   18 o   19.038   5.2026   17.472   7.4843   20.604   7.2285 -3.131941 10.40514 
1 1 1   11   -8   19 o   29.036   4.4873   25.171   5.8037   32.902   6.8454 -7.731586 8.974572 
1 1 1   11   -8   20 o   13.880   4.3327   13.137   5.6533   14.622   6.5673 -1.485583 8.665440 
1 1 1   11   -8   21 o   41.842   4.7220   38.585   7.6334   45.100   5.5608 -6.514473 9.444072 
1 1 1   11   -8   22 o   23.556   5.6702   19.731   8.0687   27.381   7.9686 -7.650442 11.34032 
1 1 1   11   -8   23 o   14.873   4.6825   12.335   5.5728   17.411   7.5263 -5.075899 9.364909 
1 1 1   11   -8   24 f   14.467   4.5410   14.760   6.0923   14.174   6.7356 0.5859556 9.082088 
1 1 1   11   -8   25 o   13.821   4.3441   14.085   5.9733   13.558   6.3092 0.5270100 8.688266 
1 1 1   11   -7    0 o  202.105   6.7704  200.605   10.036  203.604   9.0899 -2.999832 13.54084 
1 1 1   11   -7    1 f   69.996   2.4699   69.135   3.6356   70.856   3.3441 -1.720886 4.939734 
1 1 1   11   -7    2 o  125.666   3.7384  122.695   5.6062  128.637   4.9469 -5.942574 7.476742 
1 1 1   11   -7    3 o   95.786   3.2506  100.934   4.1013   90.638   5.0443 10.29579 6.501266 
1 1 1   11   -7    4 o  149.724   4.4676  155.328   6.4132  144.120   6.2215 11.20786 8.935115 
1 1 1   11   -7    5 o   81.091   2.8667   81.620   4.4071   80.562   3.6672 1.058189 5.733352 
1 1 1   11   -7    6 o   55.146   2.2729   55.341   3.3443   54.951   3.0789 0.3899879 4.545756 
1 1 1   11   -7    7 o   74.144   2.5226   73.779   3.5268   74.509   3.6076 -0.7298508 5.045133 
1 1 1   11   -7    8 o  162.206   5.1375  162.083   6.7532  162.329   7.7442 -0.2467041 10.27507 
1 1 1   11   -7    9 o   33.347   2.8795   30.562   3.6483   36.131   4.4559 -5.569374 5.758927 
1 1 1   11   -7   10 o  109.914   4.1801  108.004   6.5612  111.825   5.1809 -3.821007 8.360125 
1 1 1   11   -7   11 o   93.140   3.5131   91.749   4.9073   94.530   5.0284 -2.780899 7.026125 
1 1 1   11   -7   12 o  117.950   8.1154  117.950   8.1154  ?   ?       ?      ? 
1 1 1   11   -7   13 o   30.002   3.8282   33.629   4.6392   26.376   6.0908 7.253088 7.656380 
1 1 1   11   -7   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -7   15 o   84.896   5.3772  ?   ?    84.896   5.3772      ?      ? 
1 1 1   11   -7   16 o  103.069   4.6343  103.069   4.6343  ?   ?       ?      ? 
1 1 1   11   -7   17 o   86.348   3.1306   85.403   3.9036   87.292   4.8954 -1.888618 6.261259 
1 1 1   11   -7   18 o   51.721   3.6538   54.754   5.4039   48.689   4.9193 6.064312 7.307643 
1 1 1   11   -7   19 o   30.438   4.2499   37.497   4.0728   23.380   7.4605 14.11726 8.499806 
1 1 1   11   -7   20 o   48.445   4.0298   48.290   6.2045   48.601   5.1441 -0.3112450 8.059659 
1 1 1   11   -7   21 o   59.134   3.8472   59.957   5.7029   58.310   5.1654 1.647480 7.694437 
1 1 1   11   -7   22 o   71.622   3.5077   70.950   4.1337   72.294   5.6682 -1.344254 7.015368 
1 1 1   11   -7   23 o   23.385   4.0427   33.452   5.0396   13.317   6.3227 20.13503 8.085464 
1 1 1   11   -7   24 f   17.594   4.8778   14.947   6.2240   20.241   7.5121 -5.294458 9.755517 
1 1 1   11   -7   25 o   15.590   4.9513   13.979   6.7018   17.200   7.2902 -3.220993 9.902582 
1 1 1   11   -7   26 o   16.291   5.1730   16.364   7.4635   16.218   7.1648 0.1452198 10.34590 
1 1 1   11   -6    0 o   22.599   2.1623   23.250   2.7998   21.949   3.2958 1.301575 4.324548 
1 1 1   11   -6    1 o   53.464   2.1320   55.620   3.2089   51.308   2.8079 4.311974 4.263997 
1 1 1   11   -6    2 o  140.171   4.1618  140.807   5.5039  139.535   6.2442 1.272049 8.323628 
1 1 1   11   -6    3 o  111.998   3.8529  114.005   5.2769  109.992   5.6156 4.013939 7.705840 
1 1 1   11   -6    4 f   84.729   2.9555   83.815   3.9825   85.642   4.3680 -1.826660 5.910983 
1 1 1   11   -6    5 o   58.104   2.4805   57.989   3.4681   58.218   3.5475 -0.2291908 4.961081 
1 1 1   11   -6    6 o  103.583   3.6436  100.807   5.1503  106.360   5.1552 -5.553474 7.287117 
1 1 1   11   -6    7 o   74.865   2.6161   77.222   3.4627   72.507   3.9225 4.715111 5.232280 
1 1 1   11   -6    8 o   21.684   3.3503   20.408   4.5388   22.960   4.9293 -2.551851 6.700592 
1 1 1   11   -6    9 o   29.504   3.3627   25.013   5.6341   33.995   3.6728 -8.981752 6.725471 
1 1 1   11   -6   10 o   19.833   4.1709   19.424   6.1904   20.242   5.5913 -0.8171349 8.341715 
1 1 1   11   -6   11 o   69.406   2.9104   74.162   3.8424   64.651   4.3725 9.510689 5.820846 
1 1 1   11   -6   12 o  168.042   6.4850  171.571   8.3129  164.513   9.9558 7.058380 12.97003 
1 1 1   11   -6   13 o   61.308   2.9217   73.441   3.1935   49.176   4.8936 24.26470 5.843455 
1 1 1   11   -6   14 o   38.865   3.8123   38.865   3.8123  ?   ?       ?      ? 
1 1 1   11   -6   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -6   16 o   18.097   4.4445   17.889   5.9038   18.306   6.6452 -0.4176903 8.888971 
1 1 1   11   -6   17 o   64.255   2.9332   64.547   3.7041   63.963   4.5492 0.5847549 5.866456 
1 1 1   11   -6   18 o   29.148   4.2084   37.734   3.8723   20.561   7.4730 17.17281 8.416706 
1 1 1   11   -6   19 o   63.470   3.8952   62.357   6.1132   64.582   4.8290 -2.224667 7.790393 
1 1 1   11   -6   20 o   51.385   4.0044   50.394   5.8119   52.377   5.5103 -1.982731 8.008839 
1 1 1   11   -6   21 o   19.406   4.9168   20.342   6.4431   18.469   7.4287 1.873756 9.833584 
1 1 1   11   -6   22 o   32.599   4.0604   49.354   3.9050   15.843   7.1203 33.51075 8.120776 
1 1 1   11   -6   23 o   29.435   4.4587   24.634   6.0602   34.236   6.5416 -9.602783 8.917315 
1 1 1   11   -6   24 o   16.651   5.1557   20.379   8.3215   12.923   6.0891 7.455421 10.31137 
1 1 1   11   -6   25 o   21.309   5.7554   25.321   8.9254   17.296   7.2690 8.024490 11.51087 
1 1 1   11   -6   26 o   16.583   5.1806   16.546   7.5282   16.619   7.1190 -0.7247353E-01 10.36117 
1 1 1   11   -5    0 o   91.476   2.9511   88.851   4.6373   94.102   3.6511 -5.250282 5.902152 
1 1 1   11   -5    1 o   71.667   2.4065   70.736   3.4302   72.598   3.3761 -1.862099 4.812955 
1 1 1   11   -5    2 o   79.806   2.6075   79.971   3.6316   79.641   3.7427 0.3296432 5.214997 
1 1 1   11   -5    3 o  185.292   5.9839  197.601   9.2739  172.982   7.5646 24.61926 11.96782 
1 1 1   11   -5    4 o   38.538   2.0376   43.749   2.3728   33.328   3.3132 10.42073 4.075196 
1 1 1   11   -5    5 o  113.671   3.6468  134.372   4.8042   92.969   5.4880 41.40314 7.293691 
1 1 1   11   -5    6 o   25.816   2.7375   27.044   4.2994   24.587   3.3898 2.456425 5.475052 
1 1 1   11   -5    7 o  212.712   7.3445  223.523   10.846  201.902   9.9065 21.62117 14.68903 
1 1 1   11   -5    8 o   55.648   2.3343   54.769   3.3013   56.528   3.3011 -1.758923 4.668626 
1 1 1   11   -5    9 o   83.358   3.2960   84.915   4.6309   81.801   4.6913 3.113892 6.591948 
1 1 1   11   -5   10 o  121.484   4.7171  144.990   5.3058   97.978   7.8008 47.01260 9.434221 
1 1 1   11   -5   11 o  136.089   6.6882  136.089   6.6882  ?   ?       ?      ? 
1 1 1   11   -5   12 o  136.800   4.4049  135.680   6.9877  137.920   5.3651 -2.240524 8.809771 
1 1 1   11   -5   13 o  146.869   5.5514  134.482   8.2400  159.256   7.4415 -24.77364 11.10290 
1 1 1   11   -5   14 o   68.669   4.2252   97.414   4.3839   39.923   7.2243 57.49169 8.450375 
1 1 1   11   -5   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -5   16 o   19.887   4.6837   19.805   6.6087   19.970   6.6386 -0.1649971 9.367325 
1 1 1   11   -5   17 o   26.396   4.0865   30.313   4.5198   22.479   6.8096 7.834492 8.173045 
1 1 1   11   -5   18 o   27.438   4.6121   27.340   5.9606   27.536   7.0398 -0.1953735 9.224235 
1 1 1   11   -5   19 o   15.024   4.4109   10.453   4.8921   19.595   7.3411 -9.141770 8.821771 
1 1 1   11   -5   20 o   41.004   4.1568   61.892   3.3065   20.115   7.6278 41.77758 8.313663 
1 1 1   11   -5   21 o   99.537   3.3285   96.185   4.5659  102.889   4.8444 -6.703278 6.657001 
1 1 1   11   -5   22 o   49.857   4.1123   47.231   6.7577   52.482   4.6879 -5.250534 8.224510 
1 1 1   11   -5   23 o   75.334   4.1603   75.717   6.7554   74.952   4.8575 0.7650299 8.320508 
1 1 1   11   -5   24 o   44.378   4.6238   46.361   6.7108   42.396   6.3627 3.964592 9.247600 
1 1 1   11   -5   25 o   18.496   5.4304   19.853   8.1684   17.139   7.1578 2.714115 10.86082 
1 1 1   11   -5   26 o   30.896   6.6253   32.102   8.8027   29.690   9.9041 2.412174 13.25067 
1 1 1   11   -5   27 o   19.280   5.6749   21.767   8.6067   16.793   7.3988 4.973568 11.34974 
1 1 1   11   -4    0 o  145.220   4.5538  146.297   7.0510  144.144   5.7648 2.152664 9.107626 
1 1 1   11   -4    1 o   47.324   2.2386   48.970   3.0087   45.679   3.3156 3.291096 4.477179 
1 1 1   11   -4    2 o   98.942   3.0275   94.754   4.7597  103.130   3.7428 -8.376877 6.055040 
1 1 1   11   -4    3 o   80.956   2.5714   82.417   3.7059   79.494   3.5658 2.923302 5.142842 
1 1 1   11   -4    4 o   83.610   2.7966   90.972   4.2296   76.247   3.6597 14.72514 5.593169 
1 1 1   11   -4    5 o  111.987   3.9646  130.027   5.6261   93.948   5.5875 36.07912 7.929284 
1 1 1   11   -4    6 o  192.730   6.2619  212.113   9.4108  173.347   8.2634 38.76540 12.52388 
1 1 1   11   -4    7 o  116.091   3.7710  111.559   6.1833  120.623   4.3184 -9.063850 7.541961 
1 1 1   11   -4    8 o  119.444   3.7982  117.686   5.5923  121.202   5.1411 -3.515755 7.596389 
1 1 1   11   -4    9 o   82.164   2.7284   81.989   3.9735   82.339   3.7401 -0.3499527 5.456791 
1 1 1   11   -4   10 o   83.682   2.7931   87.127   3.9394   80.237   3.9606 6.890839 5.586105 
1 1 1   11   -4   11 o  246.057   10.960  231.609   18.659  260.505   11.505 -28.89604 21.92085 
1 1 1   11   -4   12 o   45.756   2.9474   55.609   3.5234   35.903   4.7259 19.70624 5.894798 
1 1 1   11   -4   13 o  148.799   5.2111  147.523   7.1560  150.075   7.5773 -2.551834 10.42224 
1 1 1   11   -4   14 o   44.030   2.8764   47.795   3.9687   40.265   4.1647 7.530758 5.752875 
1 1 1   11   -4   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -4   16 f   90.562   5.0374  ?   ?    90.562   5.0374      ?      ? 
1 1 1   11   -4   17 o   75.997   3.3870   82.321   3.9490   69.674   5.5038 12.64791 6.773932 
1 1 1   11   -4   18 f   89.715   3.4906   89.121   4.2117   90.309   5.5677 -1.187950 6.981243 
1 1 1   11   -4   19 o   46.107   3.0272   43.567   3.7442   48.647   4.7578 -5.079712 6.054403 
1 1 1   11   -4   20 o   92.602   4.2907   91.277   6.8981   93.927   5.1047 -2.650169 8.581446 
1 1 1   11   -4   21 o   71.899   3.8435   74.789   5.4842   69.009   5.3863 5.780457 7.686904 
1 1 1   11   -4   22 o   20.344   4.3668   25.608   5.6847   15.079   6.6302 10.52970 8.733556 
1 1 1   11   -4   23 o   28.160   4.3929   23.362   6.1724   32.958   6.2523 -9.595688 8.785824 
1 1 1   11   -4   24 o   60.721   3.1312   57.908   3.7521   63.534   5.0139 -5.626087 6.262369 
1 1 1   11   -4   25 o   30.440   4.6445   29.690   5.7872   31.190   7.2660 -1.500132 9.289094 
1 1 1   11   -4   26 o   18.711   4.9802   14.760   6.2462   22.663   7.7584 -7.902847 9.960304 
1 1 1   11   -4   27 o   21.510   5.9473   21.606   8.6109   21.413   8.2058 0.1927834 11.89470 
1 1 1   11   -4   28 o   15.091   4.9438   16.170   7.3869   14.013   6.5725 2.156730 9.887568 
1 1 1   11   -3    0 o  107.909   2.9293  108.195   4.2637  107.623   4.0179 0.5723114 5.858574 
1 1 1   11   -3    1 o  106.300   3.6012  103.867   5.5280  108.733   4.6169 -4.866203 7.202425 
1 1 1   11   -3    2 f  122.804   4.1128  132.441   5.9774  113.166   5.6508 19.27479 8.225632 
1 1 1   11   -3    3 o  225.646   7.6430  223.869   10.770  227.423   10.848 -3.553802 15.28590 
1 1 1   11   -3    4 o  102.931   3.5259  101.994   4.8283  103.869   5.1396 -1.875290 7.051798 
1 1 1   11   -3    5 o  173.579   5.1560  171.701   8.1139  175.457   6.3640 -3.755875 10.31191 
1 1 1   11   -3    6 o  121.041   4.0091  121.709   5.2957  120.372   6.0207 1.336426 8.018291 
1 1 1   11   -3    7 o   49.024   2.1762   57.620   2.8922   40.428   3.2524 17.19176 4.352350 
1 1 1   11   -3    8 o   50.552   2.2105   50.633   3.2314   50.472   3.0172 0.1613960 4.421078 
1 1 1   11   -3    9 o  184.136   5.5832  178.110   7.9786  190.161   7.8121 -12.05070 11.16632 
1 1 1   11   -3   10 o  141.138   6.8262  141.138   6.8262  ?   ?       ?      ? 
1 1 1   11   -3   11 o  128.666   3.9400  124.072   5.3962  133.260   5.7424 -9.188034 7.879990 
1 1 1   11   -3   12 o   48.332   2.7663   62.327   3.2061   34.336   4.5089 27.99174 5.532529 
1 1 1   11   -3   13 o   33.253   3.3009   34.467   4.5971   32.040   4.7381 2.427212 6.601724 
1 1 1   11   -3   14 o   63.281   2.6686   63.562   3.6445   62.999   3.8990 0.5628204 5.337113 
1 1 1   11   -3   15 o  136.692   6.7729  136.692   6.7729  ?   ?       ?      ? 
1 1 1   11   -3   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -3   17 o   91.391   3.6636   89.964   4.3579   92.817   5.8903 -2.853134 7.327119 
1 1 1   11   -3   18 o   23.487   4.6849   26.852   6.2606   20.121   6.9712 6.731024 9.369813 
1 1 1   11   -3   19 o   46.282   2.8904   43.975   3.6261   48.589   4.5021 -4.613132 5.780781 
1 1 1   11   -3   20 o   55.922   2.9554   55.765   3.4883   56.080   4.7717 -0.3150063 5.910798 
1 1 1   11   -3   21 o   67.877   2.7974   69.082   3.7742   66.671   4.1301 2.411232 5.594819 
1 1 1   11   -3   22 o   93.765   3.5255   93.595   4.3862   93.936   5.5207 -0.3405228 7.050972 
1 1 1   11   -3   23 o   32.058   4.3158   32.797   4.8493   31.319   7.1406 1.477705 8.631556 
1 1 1   11   -3   24 o   23.379   5.1537   22.857   6.7810   23.902   7.7627 -1.044899 10.30733 
1 1 1   11   -3   25 o   41.399   3.8655   42.166   5.1783   40.633   5.7404 1.532894 7.730970 
1 1 1   11   -3   26 o   26.065   4.5029   33.999   5.2492   18.130   7.3178 15.86881 9.005764 
1 1 1   11   -3   27 o   28.331   5.0867   34.335   6.6383   22.326   7.7091 12.00893 10.17334 
1 1 1   11   -3   28 o   15.500   4.8104   15.352   6.4732   15.647   7.1175 -0.2941713 9.620818 
1 1 1   11   -3   29 o   16.329   5.4302   15.727   7.3323   16.931   8.0116 -1.204107 10.86040 
1 1 1   11   -2    0 o  233.900   6.1602  240.415   8.3868  227.385   9.0251 13.02977 12.32034 
1 1 1   11   -2    1 o   73.264   2.3265   74.510   3.2952   72.018   3.2852 2.492233 4.653028 
1 1 1   11   -2    2 o   69.728   2.3847   70.411   3.6743   69.044   3.0409 1.367058 4.769484 
1 1 1   11   -2    3 o   79.899   2.8601   90.763   4.0757   69.034   4.0136 21.72892 5.720180 
1 1 1   11   -2    4 o   65.520   2.3625   65.659   3.2663   65.381   3.4144 0.2772827 4.725077 
1 1 1   11   -2    5 o   46.995   2.0750   53.772   2.7530   40.217   3.1054 13.55457 4.150008 
1 1 1   11   -2    6 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -2    7 o   66.782   2.4194   66.148   3.6345   67.416   3.1944 -1.267601 4.838799 
1 1 1   11   -2    8 o  145.565   3.9322  143.884   5.4430  147.246   5.6764 -3.361664 7.864339 
1 1 1   11   -2    9 o  104.147   3.1937  113.857   4.6684   94.436   4.3594 19.42117 6.387336 
1 1 1   11   -2   10 o   38.775   2.2050   35.606   3.3181   41.944   2.9050 -6.337784 4.410046 
1 1 1   11   -2   11 o  112.073   3.6237  117.743   5.3965  106.404   4.8377 11.33876 7.247421 
1 1 1   11   -2   12 o  191.682   6.0100  194.580   7.9964  188.785   8.9743 5.795425 12.01999 
1 1 1   11   -2   13 o   77.615   2.8443   77.518   4.0545   77.711   3.9903 -0.1938477 5.688684 
1 1 1   11   -2   14 f   92.225   3.8871  107.971   5.6065   76.479   5.3856 31.49266 7.774122 
1 1 1   11   -2   15 o   94.972   3.5084   94.046   4.8708   95.898   5.0508 -1.851898 7.016748 
1 1 1   11   -2   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -2   17 o   89.559   3.3454   91.285   4.2367   87.832   5.1785 3.453522 6.690822 
1 1 1   11   -2   18 o   40.982   3.2138   44.869   3.7319   37.096   5.2331 7.772854 6.427516 
1 1 1   11   -2   19 o   45.075   4.1013   69.953   3.8216   20.197   7.2580 49.75619 8.202635 
1 1 1   11   -2   20 o   97.377   3.7382   97.548   5.0223   97.206   5.5384 0.3417206 7.476455 
1 1 1   11   -2   21 o   22.789   4.8681   21.914   6.8211   23.664   6.9472 -1.750225 9.736130 
1 1 1   11   -2   22 o   79.812   3.7566   75.959   6.0604   83.665   4.4408 -7.705399 7.513237 
1 1 1   11   -2   23 o   34.485   5.0445   33.992   7.7660   34.978   6.4402 -0.9862595 10.08900 
1 1 1   11   -2   24 o   68.915   4.0571   66.345   6.0893   71.485   5.3628 -5.140678 8.114191 
1 1 1   11   -2   25 o   34.838   5.1621   30.638   8.6139   39.039   5.6913 -8.400478 10.32421 
1 1 1   11   -2   26 o   62.585   3.7725   67.919   3.9148   57.250   6.4500 10.66905 7.545049 
1 1 1   11   -2   27 o   54.435   3.4531   54.637   3.9400   54.232   5.6721 0.4046860 6.906201 
1 1 1   11   -2   28 f   20.324   5.2380   20.176   6.8556   20.471   7.9213 -0.2950687 10.47598 
1 1 1   11   -2   29 o   17.820   5.1299   14.678   6.1639   20.962   8.2019 -6.283517 10.25982 
1 1 1   11   -1    0 o  377.047   10.841  376.074   15.324  378.020   15.339 -1.946014 21.68184 
1 1 1   11   -1    1 o  182.463   5.0361  187.276   7.0373  177.650   7.2060 9.625931 10.07219 
1 1 1   11   -1    2 o  347.110   9.0488  348.281   12.197  345.938   13.370 2.343719 18.09763 
1 1 1   11   -1    3 o  148.355   4.1057  148.040   5.6834  148.670   5.9266 -0.6298370 8.211314 
1 1 1   11   -1    4 o  248.770   11.088  248.770   11.088  ?   ?       ?      ? 
1 1 1   11   -1    5 o   70.592   2.2915   68.965   3.5313   72.220   2.9211 -3.255318 4.582905 
1 1 1   11   -1    6 o  185.579   5.9652  203.365   8.8840  167.793   7.9630 35.57272 11.93039 
1 1 1   11   -1    7 o  109.364   3.3487  106.859   5.0082  111.868   4.4468 -5.009659 6.697456 
1 1 1   11   -1    8 o  125.880   4.2884  129.604   6.3474  122.155   5.7682 7.449226 8.576797 
1 1 1   11   -1    9 o  122.783   4.0470  124.617   6.0744  120.949   5.3493 3.667885 8.094030 
1 1 1   11   -1   10 o   80.513   2.8973   79.602   4.3292   81.425   3.8517 -1.823380 5.794618 
1 1 1   11   -1   11 o   14.873   3.4014   17.334   4.7086   12.413   4.9099 4.920710 6.802804 
1 1 1   11   -1   12 f   86.867   3.3374   84.809   5.0806   88.924   4.3291 -4.114662 6.674891 
1 1 1   11   -1   13 o  101.993   3.3878   99.465   5.1169  104.521   4.4413 -5.055519 6.775542 
1 1 1   11   -1   14 o   51.151   2.5356   50.618   3.4321   51.684   3.7334 -1.066666 5.071229 
1 1 1   11   -1   15 o   51.307   2.6852   52.899   3.7630   49.715   3.8315 3.183964 5.370371 
1 1 1   11   -1   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   -1   17 o   47.310   4.4540  ?   ?    47.310   4.4540      ?      ? 
1 1 1   11   -1   18 o   70.678   3.1877   84.375   3.5953   56.981   5.2648 27.39425 6.375319 
1 1 1   11   -1   19 o   84.379   2.7810   85.229   4.0735   83.528   3.7871 1.700798 5.561999 
1 1 1   11   -1   20 o  129.201   4.2867  130.129   5.5678  128.272   6.5195 1.857498 8.573439 
1 1 1   11   -1   21 o   23.644   4.3869   25.251   5.3367   22.036   6.9642 3.215328 8.773794 
1 1 1   11   -1   22 o   80.803   3.7759   81.911   3.8621   79.695   6.4894 2.216125 7.551723 
1 1 1   11   -1   23 o   38.785   3.5376   39.890   3.7567   37.681   5.9953 2.209488 7.075108 
1 1 1   11   -1   24 o   41.018   3.3935   42.329   4.0475   39.707   5.4480 2.621597 6.787022 
1 1 1   11   -1   25 o   19.784   4.6135   12.658   5.5488   26.910   7.3720 -14.25288 9.226930 
1 1 1   11   -1   26 o   28.423   4.1476   14.360   6.0819   42.486   5.6410 -28.12597 8.295178 
1 1 1   11   -1   27 o   15.620   4.9850   18.684   8.0366   12.555   5.9003 6.129440 9.970016 
1 1 1   11   -1   28 o   16.137   4.8901   12.588   5.7095   19.687   7.9407 -7.099154 9.780220 
1 1 1   11   -1   29 o   14.129   4.7238   12.889   5.8553   15.370   7.4143 -2.480992 9.447529 
1 1 1   11   -1   30 o   20.102   5.8861   20.983   8.6178   19.221   8.0198 1.762262 11.77212 
1 1 1   11    0    0 o  162.920   6.3638  162.920   6.3638  ?   ?       ?      ? 
1 1 1   11    0    1 o  234.362   6.7747  261.804   8.4230  206.920   10.613 54.88385 13.54943 
1 1 1   11    0    2 o  234.968   6.1275  234.118   8.5325  235.818   8.7966 -1.699677 12.25494 
1 1 1   11    0    3 o  176.569   4.6554  174.110   6.5813  179.029   6.5860 -4.918640 9.310728 
1 1 1   11    0    4 o  101.183   3.6231  121.365   5.1001   81.002   5.1476 40.36217 7.246273 
1 1 1   11    0    5 f  251.247   6.9150  242.391   10.233  260.102   9.3031 -17.71089 13.83000 
1 1 1   11    0    6 o  151.877   4.8288  152.109   7.1828  151.644   6.4558 0.4648590 9.657600 
1 1 1   11    0    7 o  175.135   5.1788  190.175   7.3209  160.095   7.3268 30.08008 10.35751 
1 1 1   11    0    8 o  191.521   5.9917  179.293   9.4347  203.749   7.3883 -24.45665 11.98333 
1 1 1   11    0    9 o  121.729   3.7746  119.746   5.4646  123.712   5.2084 -3.965485 7.549127 
1 1 1   11    0   10 o  152.644   4.6157  160.694   6.1816  144.594   6.8562 16.10066 9.231425 
1 1 1   11    0   11 o   78.328   2.4728   72.855   3.6230   83.801   3.3664 -10.94541 4.945609 
1 1 1   11    0   12 o   26.239   2.8292   25.272   3.9239   27.205   4.0768 -1.932747 5.658333 
1 1 1   11    0   13 o   72.881   2.6269   74.658   3.7390   71.104   3.6908 3.554482 5.253792 
1 1 1   11    0   14 o  112.441   3.9528  121.664   5.7237  103.217   5.4532 18.44695 7.905582 
1 1 1   11    0   15 o   80.984   2.8018   79.694   4.4544   82.273   3.3998 -2.579338 5.603591 
1 1 1   11    0   16 o   74.954   4.9201   74.954   4.9201  ?   ?       ?      ? 
1 1 1   11    0   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   18 o   59.371   2.7508   61.123   3.6205   57.618   4.1424 3.505100 5.501622 
1 1 1   11    0   19 o   33.638   3.5553   32.094   4.7403   35.181   5.3002 -3.086880 7.110690 
1 1 1   11    0   20 o  169.374   6.2285  168.780   7.5152  169.968   9.9347 -1.188232 12.45698 
1 1 1   11    0   21 o   38.796   3.5203   40.683   4.0657   36.909   5.7480 3.774227 7.040543 
1 1 1   11    0   22 o   21.594   4.7412   22.916   6.1703   20.271   7.2002 2.644087 9.482417 
1 1 1   11    0   23 o   45.509   3.7082   27.270   5.9576   63.749   4.4169 -36.47893 7.416401 
1 1 1   11    0   24 o   68.000   3.8531   67.462   5.8072   68.538   5.0658 -1.076126 7.706206 
1 1 1   11    0   25 o   16.192   4.5926   18.311   6.6530   14.072   6.3328 4.239790 9.185126 
1 1 1   11    0   26 o   34.758   4.4605   40.225   4.4341   29.291   7.7411 10.93353 8.921084 
1 1 1   11    0   27 o   26.347   5.2079   20.849   6.9271   31.844   7.7786 -10.99499 10.41589 
1 1 1   11    0   28 o   30.766   5.3388   23.385   8.8663   38.148   5.9497 -14.76298 10.67757 
1 1 1   11    0   29 o   22.715   5.2545   24.830   6.8464   20.600   7.9728 4.229359 10.50894 
1 1 1   11    0   30 o   26.167   5.6442   23.010   7.0412   29.323   8.8233 -6.313419 11.28850 
1 1 1   11    1    0 o  137.805   4.0339  149.074   5.3099  126.536   6.0742 22.53793 8.067897 
1 1 1   11    1    1 o  148.189   3.8560  142.839   5.7584  153.540   5.1298 -10.70073 7.711977 
1 1 1   11    1    2 o  189.554   4.9612  184.629   7.4982  194.479   6.4986 -9.849930 9.922470 
1 1 1   11    1    3 f   75.843   2.2587   75.315   3.1618   76.371   3.2264 -1.056038 4.517366 
1 1 1   11    1    4 o  159.616   4.6723  162.330   6.4860  156.902   6.7271 5.427811 9.344587 
1 1 1   11    1    5 o  111.881   3.8271  123.632   5.8234  100.129   4.9673 23.50325 7.654147 
1 1 1   11    1    6 o   75.869   3.4505   75.869   3.4505  ?   ?       ?      ? 
1 1 1   11    1    7 o  187.312   5.3781  194.188   7.2882  180.436   7.9106 13.75226 10.75618 
1 1 1   11    1    8 o   70.033   2.3557   82.610   3.0322   57.456   3.6060 25.15454 4.711452 
1 1 1   11    1    9 o  106.336   3.4841  108.008   4.9568  104.664   4.8974 3.344002 6.968121 
1 1 1   11    1   10 o  127.792   4.0587  123.419   6.1139  132.165   5.3397 -8.746552 8.117386 
1 1 1   11    1   11 o  160.023   5.0696  159.846   7.9663  160.201   6.2723 -0.3548737 10.13926 
1 1 1   11    1   12 o  198.910   5.8663  195.115   8.9634  202.705   7.5706 -7.590729 11.73268 
1 1 1   11    1   13 o  114.737   3.5698  112.503   5.3130  116.972   4.7693 -4.469231 7.139620 
1 1 1   11    1   14 o   43.237   3.1010   23.326   5.3913   63.149   3.0658 -39.82269 6.201995 
1 1 1   11    1   15 o   95.917   3.5422   93.361   5.1397   98.474   4.8757 -5.112656 7.084448 
1 1 1   11    1   16 o   70.727   4.3506   70.727   4.3506  ?   ?       ?      ? 
1 1 1   11    1   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   18 o   68.593   2.9323   68.053   3.6494   69.134   4.5909 -1.081009 5.864656 
1 1 1   11    1   19 o   14.266   4.2250   12.744   5.6175   15.788   6.3123 -3.043495 8.449971 
1 1 1   11    1   20 o  123.878   4.2902  118.605   5.4536  129.151   6.6242 -10.54613 8.580308 
1 1 1   11    1   21 o   77.299   3.7246   56.690   5.3551   97.908   5.1783 -41.21844 7.449282 
1 1 1   11    1   22 f  105.284   4.1065  101.064   5.4768  109.505   6.1201 -8.440987 8.212903 
1 1 1   11    1   23 o   39.955   3.3621   39.351   4.0526   40.558   5.3657 -1.206894 6.724155 
1 1 1   11    1   24 o  101.501   4.2472  102.887   4.8530  100.115   6.9717 2.771927 8.494487 
1 1 1   11    1   25 o   37.801   3.7296   37.815   4.9905   37.786   5.5439 0.2886581E-01 7.459209 
1 1 1   11    1   26 o   35.558   5.2115   36.282   8.2796   34.833   6.3314 1.448936 10.42291 
1 1 1   11    1   27 o   32.368   4.1390   27.341   6.0076   37.394   5.6950 -10.05344 8.277911 
1 1 1   11    1   28 f   40.426   4.2295   30.264   6.7022   50.588   5.1610 -20.32403 8.459049 
1 1 1   11    1   29 o   22.287   5.8714   19.756   8.3851   24.818   8.2210 -5.061602 11.74281 
1 1 1   11    1   30 o   27.782   5.8177   28.136   7.0723   27.428   9.2394 0.7081261 11.63545 
1 1 1   11    1   31 o   14.962   4.8991   14.642   6.3498   15.282   7.4621 -0.6398010 9.798150 
1 1 1   11    2    0 o  255.721   7.1403  259.317   9.4514  252.125   10.706 7.191925 14.28068 
1 1 1   11    2    1 o   90.566   2.6504   92.480   3.4750   88.652   4.0028 3.827553 5.300735 
1 1 1   11    2    2 o  193.164   5.4149  198.443   7.5450  187.885   7.7689 10.55783 10.82975 
1 1 1   11    2    3 o  262.891   7.8165  271.227   10.487  254.555   11.594 16.67180 15.63306 
1 1 1   11    2    4 o   39.725   1.9823   40.040   2.5541   39.410   3.0322 0.6299438 3.964592 
1 1 1   11    2    5 o  196.124   5.4609  195.703   7.8198  196.544   7.6246 -0.8403931 10.92173 
1 1 1   11    2    6 o  156.601   5.1077  124.003   7.8453  189.199   6.5427 -65.19682 10.21547 
1 1 1   11    2    7 o  245.088   6.8729  253.905   9.9335  236.271   9.5011 17.63402 13.74575 
1 1 1   11    2    8 o  106.745   3.4530   78.205   5.7331  135.285   3.8504 -57.07998 6.906091 
1 1 1   11    2    9 o  244.606   6.3267  236.912   9.3331  252.300   8.5442 -15.38759 12.65346 
1 1 1   11    2   10 f  135.744   3.8249  129.960   5.9542  141.529   4.8029 -11.56895 7.649839 
1 1 1   11    2   11 o   53.764   2.3091   55.557   3.1439   51.972   3.3827 3.584908 4.618102 
1 1 1   11    2   12 o  108.953   3.8286  101.239   5.8862  116.667   4.8974 -15.42825 7.657132 
1 1 1   11    2   13 o  130.691   4.0072  130.301   5.9131  131.082   5.4098 -0.7809448 8.014414 
1 1 1   11    2   14 o   81.963   3.0822   81.847   4.3301   82.080   4.3876 -0.2332458 6.164475 
1 1 1   11    2   15 o   66.904   2.8327   68.285   4.0007   65.524   4.0114 2.761703 5.665434 
1 1 1   11    2   16 o  109.984   3.8355  106.574   5.7041  113.394   5.1290 -6.820587 7.670953 
1 1 1   11    2   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   18 o   63.465   4.0895  ?   ?    63.465   4.0895      ?      ? 
1 1 1   11    2   19 o   60.024   3.0857   67.718   3.3647   52.330   5.1734 15.38773 6.171334 
1 1 1   11    2   20 o  148.149   5.6429  117.452   8.0625  178.845   7.8973 -61.39321 11.28588 
1 1 1   11    2   21 o   49.480   4.0576   17.867   6.9842   81.093   4.1323 -63.22647 8.115139 
1 1 1   11    2   22 o  133.473   4.7781  132.031   6.1513  134.915   7.3132 -2.884766 9.556277 
1 1 1   11    2   23 o   91.536   4.0085   89.356   5.1352   93.716   6.1565 -4.360886 8.017065 
1 1 1   11    2   24 o   55.389   3.7928   36.018   5.5409   74.761   5.1806 -38.74342 7.585569 
1 1 1   11    2   25 o   35.817   4.0541   39.364   4.3610   32.271   6.8354 7.093258 8.108111 
1 1 1   11    2   26 o   82.753   3.4884   81.864   4.4727   83.642   5.3546 -1.778488 6.976825 
1 1 1   11    2   27 o   19.848   4.6356   11.438   5.3854   28.259   7.5468 -16.82139 9.271279 
1 1 1   11    2   28 o   19.651   5.0130   22.035   6.9199   17.268   7.2549 4.766582 10.02592 
1 1 1   11    2   29 o   27.021   4.8381   17.935   6.7553   36.108   6.9278 -18.17258 9.676234 
1 1 1   11    2   30 o   21.167   5.2282   22.156   7.0819   20.179   7.6932 1.977148 10.45646 
1 1 1   11    2   31 o   18.862   5.2735   17.863   6.8854   19.862   7.9894 -1.999634 10.54703 
1 1 1   11    3    0 o  392.559   10.227  386.598   14.271  398.519   14.651 -11.92160 20.45327 
1 1 1   11    3    1 o  155.758   4.4193  161.798   6.0392  149.718   6.4535 12.07993 8.838561 
1 1 1   11    3    2 o  318.433   10.892  320.948   16.059  315.917   14.720 5.031647 21.78468 
1 1 1   11    3    3 o  248.671   6.9204  255.000   9.9920  242.343   9.5775 12.65671 13.84080 
1 1 1   11    3    4 o  243.027   6.4876  243.236   8.8179  242.818   9.5185 0.4181671 12.97527 
1 1 1   11    3    5 o   68.113   3.3278  ?   ?    68.113   3.3278      ?      ? 
1 1 1   11    3    6 o  274.190   11.428  ?   ?   274.190   11.428      ?      ? 
1 1 1   11    3    7 f  109.785   3.8741   83.403   5.9321  136.167   4.9846 -52.76461 7.748245 
1 1 1   11    3    8 o  261.264   7.7913  258.209   9.9249  264.320   12.013 -6.110229 15.58253 
1 1 1   11    3    9 o  152.636   4.8200  150.317   6.7842  154.955   6.8488 -4.637283 9.640097 
1 1 1   11    3   10 o  122.361   4.0755  128.331   5.6605  116.392   5.8650 11.93951 8.151048 
1 1 1   11    3   11 o   43.214   4.3910   43.214   4.3910  ?   ?       ?      ? 
1 1 1   11    3   12 o   87.367   3.4444   59.178   5.7305  115.555   3.8230 -56.37702 6.888735 
1 1 1   11    3   13 o  123.503   4.3905  109.514   6.6290  137.493   5.7587 -27.97875 8.781020 
1 1 1   11    3   14 o   99.749   3.6343   93.270   6.1136  106.228   3.9314 -12.95753 7.268552 
1 1 1   11    3   15 o  153.846   5.8171  110.241   8.8292  197.450   7.5763 -87.20889 11.63419 
1 1 1   11    3   16 f   99.588   6.0971   37.900   11.060  161.277   5.1366 -123.3775 12.19430 
1 1 1   11    3   17 o   95.896   5.1511   95.896   5.1511  ?   ?       ?      ? 
1 1 1   11    3   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   19 o   48.597   2.6978   50.057   3.5593   47.136   4.0551 2.920559 5.395591 
1 1 1   11    3   20 o   80.643   3.7364   60.397   5.2684  100.889   5.2997 -40.49213 7.472827 
1 1 1   11    3   21 o   58.096   3.2882   60.566   4.2619   55.625   5.0085 4.941658 6.576335 
1 1 1   11    3   22 o  153.889   6.2930  161.835   6.7496  145.943   10.623 15.89285 12.58603 
1 1 1   11    3   23 o   40.638   3.5412   32.301   4.9065   48.976   5.1075 -16.67524 7.082442 
1 1 1   11    3   24 o   40.871   3.5374   38.008   4.4463   43.733   5.5030 -5.725632 7.074809 
1 1 1   11    3   25 o   16.556   4.7489   17.747   6.5706   15.365   6.8583 2.382595 9.497833 
1 1 1   11    3   26 o   16.794   4.7475   15.062   6.1351   18.526   7.2467 -3.463997 9.494965 
1 1 1   11    3   27 o   24.171   4.9203   21.130   6.4199   27.211   7.4581 -6.080873 9.840675 
1 1 1   11    3   28 o   32.254   4.4426   21.759   6.9595   42.748   5.5239 -20.98905 8.885249 
1 1 1   11    3   29 o   31.108   4.6151   39.318   5.1542   22.898   7.6571 16.41907 9.230183 
1 1 1   11    3   30 o   24.750   5.0831   15.056   6.4003   34.443   7.8984 -19.38657 10.16611 
1 1 1   11    3   31 o   12.735   4.1969   13.520   6.0917   11.950   5.7747 1.570320 8.393830 
1 1 1   11    3   32 o   15.117   4.8644   12.764   5.8163   17.471   7.7988 -4.706968 9.728836 
1 1 1   11    4    0 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    1 o  349.658   10.846  347.869   13.619  351.448   16.885 -3.578888 21.69260 
1 1 1   11    4    2 o  394.709   17.252  ?   ?   394.709   17.252      ?      ? 
1 1 1   11    4    3 o   36.566   2.9477  ?   ?    36.566   2.9477      ?      ? 
1 1 1   11    4    4 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    5 o  107.415   4.4083   73.334   6.4843  141.495   5.9738 -68.16138 8.816607 
1 1 1   11    4    6 o  183.894   7.9792  ?   ?   183.894   7.9792      ?      ? 
1 1 1   11    4    7 f  287.065   9.1036  273.651   11.073  300.479   14.453 -26.82776 18.20712 
1 1 1   11    4    8 o   96.801   3.5867  104.141   4.1914   89.460   5.8215 14.68138 7.173420 
1 1 1   11    4    9 o   78.591   4.8818   32.767   8.2379  124.415   5.2405 -91.64838 9.763499 
1 1 1   11    4   10 o   74.997   2.8409   62.903   4.4382   87.090   3.5475 -24.18694 5.681825 
1 1 1   11    4   11 o   35.816   2.3170   32.458   3.4293   39.174   3.1166 -6.716434 4.633956 
1 1 1   11    4   12 o  111.758   3.7642  100.205   5.6434  123.311   4.9829 -23.10577 7.528438 
1 1 1   11    4   13 o   98.295   3.9544   63.092   6.6612  133.499   4.2634 -70.40619 7.908703 
1 1 1   11    4   14 o   46.114   3.2754   16.246   5.9817   75.981   2.6705 -59.73573 6.550754 
1 1 1   11    4   15 o  116.513   3.3992  119.004   4.8245  114.022   4.7899 4.982536 6.798422 
1 1 1   11    4   16 o   68.823   2.4188   67.522   3.3810   70.124   3.4600 -2.602097 4.837598 
1 1 1   11    4   17 o   93.160   5.0133   93.160   5.0133  ?   ?       ?      ? 
1 1 1   11    4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4   19 o   79.025   2.9960   79.383   3.7405   78.668   4.6811 0.7145996 5.992007 
1 1 1   11    4   20 f   74.276   4.5157   74.276   4.5157  ?   ?       ?      ? 
1 1 1   11    4   21 o  113.801   4.2176  112.878   5.3913  114.723   6.4874 -1.844589 8.435173 
1 1 1   11    4   22 o  160.242   5.8765  153.066   7.3950  167.419   9.1349 -14.35355 11.75298 
1 1 1   11    4   23 o   19.497   6.6135   19.497   6.6135  ?   ?       ?      ? 
1 1 1   11    4   24 o   55.702   3.1893   58.348   3.8094   53.056   5.1162 5.292023 6.378648 
1 1 1   11    4   25 f   28.404   4.1065   14.950   6.0627   41.859   5.5406 -26.90950 8.213053 
1 1 1   11    4   26 o   29.250   4.3904   23.776   6.1289   34.724   6.2881 -10.94753 8.780853 
1 1 1   11    4   27 o   20.463   4.4201   11.239   5.2863   29.687   7.0856 -18.44800 8.840281 
1 1 1   11    4   28 o   26.968   4.8208   26.603   6.0915   27.334   7.4737 -0.7306385 9.641676 
1 1 1   11    4   29 o   18.849   5.0111   15.172   6.3460   22.525   7.7571 -7.353027 10.02217 
1 1 1   11    4   30 o   15.270   4.6065   16.297   6.5469   14.243   6.4820 2.053618 9.212920 
1 1 1   11    4   31 o   17.545   5.4517   19.336   8.3003   15.754   7.0704 3.581817 10.90345 
1 1 1   11    4   32 o   18.632   5.2140   13.246   6.0363   24.019   8.5032 -10.77283 10.42797 
1 1 1   11    5    0 o  286.401   10.174  183.757   14.883  389.046   13.874 -205.2894 20.34717 
1 1 1   11    5    1 o  186.916   5.1929  182.301   7.6106  191.531   7.0669 -9.229630 10.38571 
1 1 1   11    5    2 o  154.028   4.1929  151.883   5.9737  156.173   5.8854 -4.289230 8.385855 
1 1 1   11    5    3 o  103.242   5.1780   50.437   9.3464  156.047   4.4598 -105.6102 10.35594 
1 1 1   11    5    4 o  399.645   12.291  394.724   19.511  404.567   14.953 -9.843140 24.58186 
1 1 1   11    5    5 o  259.991   6.6816  254.258   9.6088  265.724   9.2868 -11.46591 13.36312 
1 1 1   11    5    6 o   84.725   2.7727   85.269   4.0056   84.180   3.8349 1.088860 5.545378 
1 1 1   11    5    7 o   90.353   3.0530   94.585   3.9773   86.122   4.6329 8.462776 6.105946 
1 1 1   11    5    8 o  267.671   12.332  ?   ?   267.671   12.332      ?      ? 
1 1 1   11    5    9 o  111.560   7.0757   34.811   12.738  188.308   6.1653 -153.4973 14.15133 
1 1 1   11    5   10 o   25.206   2.7364   25.887   3.7022   24.525   4.0306 1.361681 5.472834 
1 1 1   11    5   11 o  108.700   3.7482  114.717   4.6609  102.683   5.8713 12.03458 7.496472 
1 1 1   11    5   12 o  110.584   3.5673  111.363   4.8166  109.805   5.2635 1.557617 7.134682 
1 1 1   11    5   13 o  147.582   5.9010   93.302   9.7020  201.861   6.7201 -108.5586 11.80207 
1 1 1   11    5   14 o  154.789   4.5353  159.312   6.2351  150.266   6.5879 9.045471 9.070656 
1 1 1   11    5   15 o   47.079   2.3620   45.415   3.2431   48.743   3.4349 -3.328457 4.723979 
1 1 1   11    5   16 o   16.362   3.8338   14.096   5.2028   18.628   5.6322 -4.531348 7.667536 
1 1 1   11    5   17 o   17.352   3.9078   18.563   5.1077   16.142   5.9158 2.421120 7.815652 
1 1 1   11    5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5   19 o   65.213   4.2834  ?   ?    65.213   4.2834      ?      ? 
1 1 1   11    5   20 o   51.671   2.9585   46.065   3.9381   57.278   4.4160 -11.21302 5.916911 
1 1 1   11    5   21 o  152.446   5.7091  158.306   7.3674  146.586   8.7232 11.72043 11.41812 
1 1 1   11    5   22 o  126.519   4.8553  113.985   6.0167  139.053   7.6219 -25.06734 9.710554 
1 1 1   11    5   23 o  172.826   6.8093  179.148   8.7946  166.504   10.398 12.64401 13.61860 
1 1 1   11    5   24 o   22.919   4.5704   16.858   6.3546   28.981   6.5707 -12.12316 9.140819 
1 1 1   11    5   25 f   74.008   3.1495   72.016   4.1796   76.000   4.7125 -3.984230 6.298970 
1 1 1   11    5   26 o   13.594   4.5861   11.076   5.1851   16.112   7.5660 -5.036727 9.172235 
1 1 1   11    5   27 o   17.806   4.7196   19.195   6.3903   16.418   6.9471 2.776747 9.439232 
1 1 1   11    5   28 o   20.732   4.8450   14.171   6.1003   27.294   7.5288 -13.12350 9.690068 
1 1 1   11    5   29 o   42.489   3.7435   36.068   5.5152   48.909   5.0633 -12.84123 7.486915 
1 1 1   11    5   30 o   39.510   4.1002   36.676   5.8279   42.344   5.7692 -5.667591 8.200486 
1 1 1   11    5   31 o   13.013   4.2587   11.552   5.4358   14.473   6.5573 -2.921716 8.517395 
1 1 1   11    5   32 o   15.814   4.6829   17.486   6.7184   14.142   6.5253 3.343208 9.365718 
1 1 1   11    6    0 o  172.676   7.3660   95.550   12.505  249.801   7.7882 -154.2508 14.73199 
1 1 1   11    6    1 o  116.712   4.8009  116.712   4.8009  ?   ?       ?      ? 
1 1 1   11    6    2 f  164.686   4.6093  167.069   6.1302  162.304   6.8851 4.764816 9.218665 
1 1 1   11    6    3 o   83.692   2.5293   83.081   3.9207   84.303   3.1965 -1.221306 5.058607 
1 1 1   11    6    4 o   57.536   3.7510   21.980   6.7378   93.092   3.2988 -71.11250 7.502038 
1 1 1   11    6    5 o  216.632   13.682   74.575   25.016  358.689   11.092 -284.1134 27.36429 
1 1 1   11    6    6 o   88.328   2.8349   89.067   4.3884   87.590   3.5900 1.477669 5.669701 
1 1 1   11    6    7 o  179.308   6.8192  ?   ?   179.308   6.8192      ?      ? 
1 1 1   11    6    8 o   66.586   2.5288   64.593   3.5735   68.578   3.5790 -3.984406 5.057622 
1 1 1   11    6    9 o  112.768   7.2074  112.768   7.2074  ?   ?       ?      ? 
1 1 1   11    6   10 o  138.604   4.3996  142.995   5.6801  134.212   6.7204 8.783768 8.799249 
1 1 1   11    6   11 o  170.601   7.9011  170.601   7.9011  ?   ?       ?      ? 
1 1 1   11    6   12 o   80.614   2.7357   80.134   3.8228   81.094   3.9143 -0.9597778 5.471367 
1 1 1   11    6   13 o   32.510   2.4508   26.567   3.6836   38.454   3.2337 -11.88770 4.901582 
1 1 1   11    6   14 o  107.522   3.4215  106.606   4.6487  108.439   5.0217 -1.832794 6.843086 
1 1 1   11    6   15 o  113.384   4.2465   88.192   6.6066  138.575   5.3371 -50.38255 8.493017 
1 1 1   11    6   16 o  126.381   4.1756  132.094   6.2246  120.668   5.5675 11.42612 8.351217 
1 1 1   11    6   17 f  114.711   5.1769  ?   ?   114.711   5.1769      ?      ? 
1 1 1   11    6   18 o   90.257   4.7624   90.257   4.7624  ?   ?       ?      ? 
1 1 1   11    6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6   20 o  202.032   7.0525  193.614   9.7219  210.450   10.219 -16.83627 14.10492 
1 1 1   11    6   21 o  122.524   5.6687  122.524   5.6687  ?   ?       ?      ? 
1 1 1   11    6   22 o   59.356   3.5657   42.849   5.2352   75.863   4.8426 -33.01387 7.131486 
1 1 1   11    6   23 o  129.951   4.7767  126.899   6.2811  133.003   7.1982 -6.103935 9.553305 
1 1 1   11    6   24 o   60.283   4.7246   19.526   7.6526  101.040   5.5430 -81.51382 9.449192 
1 1 1   11    6   25 o   20.863   4.6599   13.744   5.9593   27.982   7.1655 -14.23839 9.319762 
1 1 1   11    6   26 f   66.187   3.4305   68.416   4.2843   63.959   5.3588 4.456421 6.860942 
1 1 1   11    6   27 o   37.449   3.8812   13.528   6.0444   61.369   4.8705 -47.84030 7.762488 
1 1 1   11    6   28 o   56.252   3.2937   49.674   4.8576   62.829   4.4495 -13.15533 6.587403 
1 1 1   11    6   29 o   39.544   4.2218   44.324   4.7478   34.764   6.9822 9.560375 8.443528 
1 1 1   11    6   30 o   17.179   4.9520   14.577   6.3393   19.780   7.6092 -5.203251 9.903922 
1 1 1   11    6   31 o   19.340   7.1476   19.340   7.1476  ?   ?       ?      ? 
1 1 1   11    6   32 o   18.710   5.1804   17.056   6.9568   20.363   7.6778 -3.307121 10.36079 
1 1 1   11    6   33 o   14.420   4.6194   15.019   6.5545   13.821   6.5111 1.198276 9.238799 
1 1 1   11    7    0 o   78.195   2.6673   94.141   3.4773   62.250   4.0455 31.89143 5.334561 
1 1 1   11    7    1 o  253.280   13.236  ?   ?   253.280   13.236      ?      ? 
1 1 1   11    7    2 o  351.518   11.049  357.518   15.006  345.518   16.222 12.00040 22.09777 
1 1 1   11    7    3 o  338.920   11.299  335.525   15.180  342.315   16.739 -6.790588 22.59723 
1 1 1   11    7    4 o  212.516   5.5709  204.688   7.9034  220.345   7.8533 -15.65739 11.14176 
1 1 1   11    7    5 f  192.786   7.4874  192.786   7.4874  ?   ?       ?      ? 
1 1 1   11    7    6 o   57.149   2.9123   34.093   4.9416   80.205   3.0834 -46.11198 5.824626 
1 1 1   11    7    7 o  253.760   6.8208  280.399   9.0953  227.120   10.167 53.27986 13.64163 
1 1 1   11    7    8 o   85.704   3.5297   88.579   5.2451   82.829   4.7249 5.749390 7.059407 
1 1 1   11    7    9 o   86.333   5.1327   41.877   8.6569  130.790   5.5167 -88.91354 10.26531 
1 1 1   11    7   10 o  369.750   14.550  369.750   14.550  ?   ?       ?      ? 
1 1 1   11    7   11 o  273.026   7.4948  278.065   10.407  267.987   10.788 10.07837 14.98963 
1 1 1   11    7   12 f  101.531   6.3033   39.175   11.488  163.887   5.1908 -124.7123 12.60668 
1 1 1   11    7   13 o  228.987   6.2553  218.013   9.0397  239.961   8.6486 -21.94745 12.51059 
1 1 1   11    7   14 o   15.638   3.5083   15.804   4.8529   15.471   5.0677 0.3333149 7.016557 
1 1 1   11    7   15 o   27.488   2.8250   10.784   4.7508   44.192   3.0583 -33.40796 5.650066 
1 1 1   11    7   16 f  120.353   4.1552  110.706   6.2984  130.000   5.4214 -19.29470 8.310311 
1 1 1   11    7   17 o  117.067   3.9232  114.985   5.6805  119.149   5.4128 -4.163330 7.846457 
1 1 1   11    7   18 o  122.396   7.8641   35.164   13.923  209.628   7.3156 -174.4641 15.72812 
1 1 1   11    7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7   20 o  158.623   5.6929  157.367   7.5390  159.880   8.5323 -2.513016 11.38579 
1 1 1   11    7   21 o   92.165   4.4384   92.165   4.4384  ?   ?       ?      ? 
1 1 1   11    7   22 o   41.341   4.0116   23.916   6.5480   58.766   4.6364 -34.84947 8.023248 
1 1 1   11    7   23 o   71.591   3.4585   69.534   4.3568   73.647   5.3725 -4.112862 6.917076 
1 1 1   11    7   24 o  119.357   5.6984  119.357   5.6984  ?   ?       ?      ? 
1 1 1   11    7   25 o   14.356   6.0900   14.356   6.0900  ?   ?       ?      ? 
1 1 1   11    7   26 o   18.318   4.8808   15.465   6.3469   21.171   7.4166 -5.705602 9.761610 
1 1 1   11    7   27 o   74.746   3.6629   74.712   4.3347   74.780   5.9059 -0.6716156E-01 7.325889 
1 1 1   11    7   28 o   37.827   5.3732   35.353   9.1205   40.301   5.6833 -4.948353 10.74635 
1 1 1   11    7   29 o   13.588   4.3226   10.871   5.1622   16.305   6.9347 -5.434591 8.645163 
1 1 1   11    7   30 o   27.596   5.1107   26.754   6.3215   28.438   8.0323 -1.683842 10.22149 
1 1 1   11    7   31 o   13.846   4.4526   14.663   6.4586   13.029   6.1311 1.633515 8.905284 
1 1 1   11    7   32 o   19.209   5.3672   12.175   5.7419   26.244   9.0696 -14.06942 10.73440 
1 1 1   11    7   33 f   15.494   5.0766   14.682   6.5076   16.306   7.7936 -1.624195 10.15330 
1 1 1   11    8    0 o  114.908   3.6341  141.210   5.2398   88.605   5.0370 52.60455 7.268247 
1 1 1   11    8    1 o   35.733   1.6628   42.992   1.9961   28.475   2.6600 14.51648 3.325603 
1 1 1   11    8    2 o  130.022   3.7961  116.138   5.5272  143.905   5.2049 -27.76707 7.592181 
1 1 1   11    8    3 o  486.159   19.287  ?   ?   486.159   19.287      ?      ? 
1 1 1   11    8    4 o   56.351   2.2980   69.149   2.6484   43.552   3.7562 25.59680 4.595945 
1 1 1   11    8    5 o  148.865   4.4454  149.227   5.9149  148.503   6.6379 0.7238922 8.890860 
1 1 1   11    8    6 o   92.212   3.0356   75.869   4.7199  108.554   3.8186 -32.68556 6.071166 
1 1 1   11    8    7 o  313.607   16.039  ?   ?   313.607   16.039      ?      ? 
1 1 1   11    8    8 o  166.037   7.0599  166.037   7.0599  ?   ?       ?      ? 
1 1 1   11    8    9 o   60.237   2.5690   62.996   3.4193   57.478   3.8349 5.517929 5.137910 
1 1 1   11    8   10 o  231.772   7.0336  187.031   11.185  276.514   8.5317 -89.48282 14.06717 
1 1 1   11    8   11 o  153.110   5.9631  153.110   5.9631  ?   ?       ?      ? 
1 1 1   11    8   12 o   24.019   3.0704   29.912   3.4531   18.126   5.0778 11.78577 6.140723 
1 1 1   11    8   13 o  229.928   6.4173  228.226   8.7019  231.629   9.4341 -3.403656 12.83455 
1 1 1   11    8   14 o   17.107   3.6941   19.222   5.0842   14.992   5.3607 4.229503 7.388296 
1 1 1   11    8   15 o  183.761   5.5417  184.326   7.8115  183.196   7.8626 1.129501 11.08331 
1 1 1   11    8   16 o   85.360   5.8967   27.134   10.093  143.586   6.1013 -116.4523 11.79346 
1 1 1   11    8   17 o   40.602   3.5375   17.381   6.1952   63.823   3.4171 -46.44183 7.075049 
1 1 1   11    8   18 o   69.472   2.9670   60.839   4.2312   78.105   4.1606 -17.26537 5.934098 
1 1 1   11    8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8   20 o   52.426   4.3015  ?   ?    52.426   4.3015      ?      ? 
1 1 1   11    8   21 o   73.893   3.2491   72.226   4.1601   75.560   4.9919 -3.334610 6.498103 
1 1 1   11    8   22 o   42.255   4.1003   16.898   6.5751   67.612   4.9008 -50.71416 8.200642 
1 1 1   11    8   23 o  139.397   6.3286  116.762   9.0032  162.032   8.8965 -45.26955 12.65720 
1 1 1   11    8   24 o  166.125   7.1691  165.299   8.1941  166.950   11.766 -1.650436 14.33813 
1 1 1   11    8   25 f   82.991   4.6729   82.991   4.6729  ?   ?       ?      ? 
1 1 1   11    8   26 o   16.429   4.5558   13.389   5.8207   19.469   7.0099 -6.080407 9.111529 
1 1 1   11    8   27 o   54.488   4.4511   19.835   7.7099   89.141   4.4504 -69.30528 8.902219 
1 1 1   11    8   28 f   32.020   4.6803   26.934   7.3516   37.106   5.7943 -10.17189 9.360572 
1 1 1   11    8   29 o   26.171   5.3261   24.598   7.4221   27.744   7.6409 -3.146294 10.65228 
1 1 1   11    8   30 o   19.147   5.0850   18.755   7.0784   19.539   7.3025 -0.7845459 10.17009 
1 1 1   11    8   31 f   22.655   5.2860   15.123   6.5750   30.187   8.2785 -15.06391 10.57191 
1 1 1   11    8   32 o   21.140   4.7241   12.772   5.8926   29.509   7.3855 -16.73782 9.448186 
1 1 1   11    8   33 o   25.274   5.3939   27.593   6.9925   22.955   8.2146 4.637621 10.78772 
1 1 1   11    9    0 f  131.333   3.7256  129.946   5.4576  132.721   5.0731 -2.775620 7.451290 
1 1 1   11    9    1 o  181.431   5.6215  218.151   7.9507  144.712   7.9494 73.43927 11.24306 
1 1 1   11    9    2 o  154.914   5.6640  198.916   7.9735  110.913   8.0465 88.00291 11.32793 
1 1 1   11    9    3 o  351.377   17.620  351.377   17.620  ?   ?       ?      ? 
1 1 1   11    9    4 f   57.399   2.1659   55.726   2.9281   59.072   3.1925 -3.346062 4.331896 
1 1 1   11    9    5 f   90.888   2.9001   93.553   3.6193   88.223   4.5325 5.329514 5.800239 
1 1 1   11    9    6 o   65.816   2.6565   63.212   3.3121   68.421   4.1542 -5.208286 5.312901 
1 1 1   11    9    7 o  217.150   6.1431  229.226   8.4666  205.074   8.9032 24.15228 12.28618 
1 1 1   11    9    8 o  188.847   5.1515  186.112   7.3553  191.581   7.2147 -5.468750 10.30304 
1 1 1   11    9    9 o  102.196   5.3091  ?   ?   102.196   5.3091      ?      ? 
1 1 1   11    9   10 o   46.256   3.2969   15.681   5.9685   76.831   2.8027 -61.15039 6.593838 
1 1 1   11    9   11 o  116.108   3.9143  121.358   5.3273  110.857   5.7365 10.50154 7.828680 
1 1 1   11    9   12 o  223.905   8.6814  223.905   8.6814  ?   ?       ?      ? 
1 1 1   11    9   13 o   73.477   2.4520   70.575   3.5162   76.378   3.4184 -5.802292 4.903946 
1 1 1   11    9   14 o  137.425   4.1752  136.439   5.5128  138.412   6.2722 -1.973618 8.350478 
1 1 1   11    9   15 o  166.459   5.6847  199.875   6.3852  133.043   9.4070 66.83160 11.36937 
1 1 1   11    9   16 o  117.037   3.7167  116.147   5.2100  117.927   5.3020 -1.780067 7.433346 
1 1 1   11    9   17 o   92.502   3.1554   93.922   4.1448   91.082   4.7588 2.839584 6.310766 
1 1 1   11    9   18 o   74.442   2.8358   69.393   4.0920   79.492   3.9272 -10.09865 5.671684 
1 1 1   11    9   19 o   72.690   3.9052   72.690   3.9052  ?   ?       ?      ? 
1 1 1   11    9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9   21 f   13.556   4.0725   14.721   5.8697   12.391   5.6471 2.329975 8.145088 
1 1 1   11    9   22 o   64.187   4.7762   17.513   7.5841  110.861   5.8077 -93.34786 9.552352 
1 1 1   11    9   23 o   84.882   6.5315   29.468   10.434  140.297   7.8595 -110.8284 13.06291 
1 1 1   11    9   24 o   16.637   4.6722   14.315   6.0436   18.959   7.1270 -4.643849 9.344478 
1 1 1   11    9   25 o   57.747   3.4797   55.465   4.4197   60.029   5.3759 -4.564659 6.959459 
1 1 1   11    9   26 o   27.206   4.9877   25.138   6.9769   29.273   7.1296 -4.135475 9.975389 
1 1 1   11    9   27 o   74.414   3.3232   73.940   4.2010   74.888   5.1502 -0.9483490 6.646305 
1 1 1   11    9   28 o   37.545   5.3125   44.838   4.8675   30.252   9.4444 14.58558 10.62491 
1 1 1   11    9   29 o   15.399   4.6243   14.556   6.2405   16.242   6.8258 -1.686007 9.248533 
1 1 1   11    9   30 f   31.708   4.3568   19.276   7.1925   44.139   4.9187 -24.86347 8.713514 
1 1 1   11    9   31 o   24.253   5.1596   18.496   7.1278   30.010   7.4618 -11.51421 10.31910 
1 1 1   11    9   32 o   13.622   4.3089   15.482   6.5917   11.763   5.5511 3.718523 8.617702 
1 1 1   11    9   33 o   16.749   4.8642   19.313   7.3196   14.184   6.4083 5.129508 9.728449 
1 1 1   11   10    0 o  172.379   4.6206  170.236   6.8467  174.521   6.2065 -4.285446 9.241112 
1 1 1   11   10    1 o  146.097   4.2370  155.845   5.8327  136.349   6.1473 19.49583 8.474088 
1 1 1   11   10    2 o  196.938   5.5470  196.284   7.9052  197.592   7.7837 -1.307892 11.09409 
1 1 1   11   10    3 o  150.570   4.8355  162.434   6.3915  138.706   7.2580 23.72842 9.671029 
1 1 1   11   10    4 o  159.962   7.2138  ?   ?   159.962   7.2138      ?      ? 
1 1 1   11   10    5 o   49.404   2.0456   57.229   2.5306   41.578   3.2146 15.65124 4.091147 
1 1 1   11   10    6 o  114.375   7.3951   41.605   13.520  187.145   5.9957 -145.5399 14.79013 
1 1 1   11   10    7 o   86.884   4.2327  ?   ?    86.884   4.2327      ?      ? 
1 1 1   11   10    8 o  166.602   5.0485  179.371   6.4925  153.833   7.7329 25.53842 10.09702 
1 1 1   11   10    9 o   40.644   3.7722   40.644   3.7722  ?   ?       ?      ? 
1 1 1   11   10   10 o   69.727   2.4544   81.031   3.1512   58.423   3.7637 22.60799 4.908715 
1 1 1   11   10   11 o  166.241   6.7490  103.367   11.224  229.115   7.4977 -125.7484 13.49791 
1 1 1   11   10   12 o  111.818   7.1976   45.083   12.729  178.554   6.7219 -133.4712 14.39514 
1 1 1   11   10   13 o  121.001   3.5698  128.187   4.7527  113.815   5.3279 14.37234 7.139688 
1 1 1   11   10   14 o   26.433   2.9240   23.075   4.5521   29.790   3.6713 -6.714510 5.848039 
1 1 1   11   10   15 o  128.232   5.6927  ?   ?   128.232   5.6927      ?      ? 
1 1 1   11   10   16 o   36.295   3.1678   14.676   5.5814   57.915   2.9981 -43.23948 6.335682 
1 1 1   11   10   17 o   78.460   5.4804   26.011   9.4247  130.909   5.5961 -104.8973 10.96090 
1 1 1   11   10   18 o   75.962   5.3119   22.167   8.9646  129.758   5.7008 -107.5919 10.62375 
1 1 1   11   10   19 o   63.972   4.9834   23.294   8.3171  104.649   5.4922 -81.35492 9.966817 
1 1 1   11   10   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10   21 o   17.671   4.5266   16.502   6.1569   18.841   6.6373 -2.339302 9.053248 
1 1 1   11   10   22 o   96.010   7.0608   28.843   11.431  163.177   8.2922 -134.3342 14.12155 
1 1 1   11   10   23 o   56.777   4.9541   18.689   7.5110   94.866   6.4621 -76.17693 9.908254 
1 1 1   11   10   24 o   84.878   6.2452   24.115   10.058  145.641   7.4055 -121.5260 12.49037 
1 1 1   11   10   25 o   58.978   5.3554   21.135   8.0288   96.820   7.0895 -75.68481 10.71087 
1 1 1   11   10   26 o   23.991   4.0266   12.736   5.6778   35.247   5.7109 -22.51093 8.053113 
1 1 1   11   10   27 o   57.991   4.6221   23.386   8.1873   92.596   4.2925 -69.20963 9.244290 
1 1 1   11   10   28 o   17.718   4.4150   10.970   5.3001   24.467   7.0625 -13.49750 8.830061 
1 1 1   11   10   29 o   27.444   4.4855   19.066   7.2484   35.823   5.2857 -16.75755 8.970987 
1 1 1   11   10   30 f   38.206   3.9476   39.444   5.3432   36.969   5.8123 2.475475 7.895142 
1 1 1   11   10   31 o   14.962   4.4506   19.302   7.2590   10.622   5.1516 8.680402 8.901226 
1 1 1   11   10   32 o   18.642   5.1820   19.039   7.4331   18.245   7.2224 0.7941856 10.36403 
1 1 1   11   10   33 o   12.288   4.1394   13.974   6.4642   10.602   5.1724 3.372087 8.278878 
1 1 1   11   11    0 o  111.863   2.7677  114.162   3.2142  109.563   4.5065 4.598122 5.535310 
1 1 1   11   11    1 o  163.378   4.8649  157.772   6.9884  168.985   6.7700 -11.21309 9.729887 
1 1 1   11   11    2 o   42.035   1.8395   41.176   2.7018   42.893   2.4970 -1.717087 3.678980 
1 1 1   11   11    3 o  152.903   4.3931  147.714   6.3232  158.093   6.1004 -10.37888 8.786201 
1 1 1   11   11    4 o  218.346   6.7730  214.192   8.8737  222.501   10.235 -8.309799 13.54601 
1 1 1   11   11    5 o  186.600   5.2571  199.807   7.2541  173.394   7.6109 26.41241 10.51413 
1 1 1   11   11    6 o   65.081   2.4576   56.359   3.4789   73.804   3.4724 -17.44549 4.915294 
1 1 1   11   11    7 o   91.151   3.4483   74.289   4.7526  108.014   4.9976 -33.72582 6.896630 
1 1 1   11   11    8 o   80.634   2.6054   78.007   3.7001   83.261   3.6689 -5.253227 5.210758 
1 1 1   11   11    9 o  114.739   3.5764  115.216   4.9453  114.262   5.1679 0.9537430 7.152826 
1 1 1   11   11   10 o   20.035   5.5105   20.035   5.5105  ?   ?       ?      ? 
1 1 1   11   11   11 o  281.657   9.0543  273.006   11.087  290.309   14.318 -17.30310 18.10861 
1 1 1   11   11   12 o  104.079   6.7616   31.868   12.215  176.289   5.8020 -144.4210 13.52327 
1 1 1   11   11   13 o  241.562   8.3865  243.578   9.0756  239.546   14.105 4.032181 16.77294 
1 1 1   11   11   14 o   25.466   2.9970   13.764   5.0774   37.169   3.1854 -23.40536 5.993929 
1 1 1   11   11   15 o   25.401   3.6654   29.422   4.8274   21.380   5.5169 8.042521 7.330824 
1 1 1   11   11   16 o  117.624   3.8532  125.426   5.2963  109.823   5.5980 15.60263 7.706342 
1 1 1   11   11   17 o   47.787   2.8895   35.812   4.3842   59.762   3.7650 -23.95021 5.778944 
1 1 1   11   11   18 o   14.317   4.0313   12.146   5.2160   16.489   6.1480 -4.342614 8.062569 
1 1 1   11   11   19 o   44.913   3.8106   16.998   6.5255   72.829   3.9371 -55.83170 7.621221 
1 1 1   11   11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11   21 o   94.990   5.9791  ?   ?    94.990   5.9791      ?      ? 
1 1 1   11   11   22 o   77.293   4.0839   77.293   4.0839  ?   ?       ?      ? 
1 1 1   11   11   23 o   52.696   3.1501   53.185   4.2972   52.208   4.6073 0.9778709 6.300251 
1 1 1   11   11   24 o   38.341   3.5324   39.172   4.4005   37.511   5.5268 1.660748 7.064718 
1 1 1   11   11   25 o   23.236   4.5135   17.686   6.3727   28.785   6.3934 -11.09900 9.026988 
1 1 1   11   11   26 o   29.962   4.5460   27.050   6.7239   32.875   6.1200 -5.824488 9.092070 
1 1 1   11   11   27 o   61.036   3.1426   62.912   4.2174   59.161   4.6601 3.751396 6.285121 
1 1 1   11   11   28 o   32.322   4.6065   34.130   6.2161   30.514   6.7999 3.615812 9.212981 
1 1 1   11   11   29 o   20.128   5.0813   19.205   7.3460   21.052   7.0226 -1.846998 10.16270 
1 1 1   11   11   30 o   42.800   4.8424   42.157   5.6318   43.443   7.8789 -1.285973 9.684728 
1 1 1   11   11   31 o   22.232   5.9428   19.873   8.8902   24.591   7.8888 -4.718744 11.88567 
1 1 1   11   11   32 f   14.213   4.5045   11.013   5.3229   17.414   7.2683 -6.401071 9.008910 
1 1 1   11   11   33 o   17.720   5.0918   16.048   6.9266   19.392   7.4650 -3.343746 10.18355 
1 1 1   11   11   34 o   13.166   4.3807   13.018   6.1138   13.313   6.2756 -0.2947903 8.761337 
1 1 1   11   12    0 o  208.064   5.3305  210.164   6.4477  205.965   8.4902 4.198975 10.66098 
1 1 1   11   12    1 o   92.726   2.7618   99.952   2.7444   85.501   4.7936 14.45093 5.523653 
1 1 1   11   12    2 o  213.175   6.5692  213.906   7.9851  212.444   10.433 1.461380 13.13832 
1 1 1   11   12    3 o   93.721   3.1036  102.362   4.2334   85.080   4.5396 17.28214 6.207272 
1 1 1   11   12    4 o  100.392   5.3311   51.950   9.5416  148.833   4.7583 -96.88367 10.66225 
1 1 1   11   12    5 o  225.441   9.7248  225.441   9.7248  ?   ?       ?      ? 
1 1 1   11   12    6 o   90.377   3.8642   54.962   6.5827  125.793   4.0492 -70.83119 7.728401 
1 1 1   11   12    7 o  122.029   7.9304   37.541   14.600  206.517   6.1977 -168.9760 15.86087 
1 1 1   11   12    8 o  143.955   4.7796  148.127   6.3476  139.782   7.1473 8.345352 9.559118 
1 1 1   11   12    9 o   32.857   3.2800   32.857   3.2800  ?   ?       ?      ? 
1 1 1   11   12   10 o  179.620   11.955   80.654   19.550  278.587   13.765 -197.9335 23.90992 
1 1 1   11   12   11 o  120.502   3.6512  144.464   4.4006   96.540   5.8275 47.92345 7.302389 
1 1 1   11   12   12 o  175.959   5.3806  180.823   7.1670  171.095   8.0272 9.728073 10.76116 
1 1 1   11   12   13 o   95.148   4.4399   57.794   7.3826  132.503   4.9345 -74.70963 8.879901 
1 1 1   11   12   14 o  161.931   4.5596  163.057   6.2925  160.805   6.6003 2.251724 9.119187 
1 1 1   11   12   15 o  172.596   6.6312  119.614   10.787  225.578   7.7154 -105.9644 13.26239 
1 1 1   11   12   16 o   35.786   3.0571   12.755   5.3974   58.817   2.8724 -46.06154 6.114141 
1 1 1   11   12   17 o   45.329   2.5097   51.325   3.1624   39.333   3.8978 11.99219 5.019345 
1 1 1   11   12   18 o   87.644   4.2988   60.797   6.0320  114.491   6.1266 -53.69399 8.597662 
1 1 1   11   12   19 o   51.640   4.3818   17.857   6.9904   85.422   5.2854 -67.56475 8.763631 
1 1 1   11   12   20 o   42.589   4.2535   42.589   4.2535  ?   ?       ?      ? 
1 1 1   11   12   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   12   22 o   76.044   3.2156   76.047   4.0863   76.041   4.9661 0.5935669E-02 6.431169 
1 1 1   11   12   23 o   19.061   4.8656   19.186   6.6091   18.936   7.1427 0.2503872 9.731273 
1 1 1   11   12   24 o   35.513   4.2904   21.953   6.9623   49.074   5.0157 -27.12054 8.580854 
1 1 1   11   12   25 o   44.399   4.3990   24.391   7.1450   64.407   5.1336 -40.01554 8.797988 
1 1 1   11   12   26 o   21.466   5.1450   21.383   7.1063   21.548   7.4422 -0.1651382 10.29007 
1 1 1   11   12   27 o   33.738   4.2130   16.488   6.6443   50.988   5.1818 -34.50050 8.426039 
1 1 1   11   12   28 o   20.362   5.5113   12.734   5.8000   27.991   9.3733 -15.25733 11.02263 
1 1 1   11   12   29 o   19.271   4.5563   12.823   5.8670   25.719   6.9725 -12.89612 9.112547 
1 1 1   11   12   30 o   24.830   4.0645   13.402   6.1018   36.259   5.3711 -22.85671 8.128998 
1 1 1   11   12   31 o   28.454   3.7883   11.431   5.5123   45.478   5.1979 -34.04748 7.576509 
1 1 1   11   12   32 o   17.458   5.0202   16.591   6.9991   18.324   7.1987 -1.732977 10.04031 
1 1 1   11   12   33 o   15.659   4.7849   12.113   5.7544   19.205   7.6465 -7.092563 9.569835 
1 1 1   11   12   34 o   21.294   5.3916   14.442   6.7009   28.146   8.4485 -13.70479 10.78326 
1 1 1   11   13    0 o   42.213   1.3920   43.260   1.6745   41.165   2.2241 2.095753 2.783988 
1 1 1   11   13    1 o   39.610   1.4273   40.490   1.5714   38.730   2.3832 1.759583 2.854684 
1 1 1   11   13    2 o  202.981   5.1671  195.493   6.0738  210.470   8.3608 -14.97755 10.33414 
1 1 1   11   13    3 o   60.582   2.0335   54.262   3.0122   66.902   2.7325 -12.63997 4.066975 
1 1 1   11   13    4 o  137.945   3.9049  137.262   5.8690  138.629   5.1525 -1.367111 7.809788 
1 1 1   11   13    5 o   73.464   4.8815  ?   ?    73.464   4.8815      ?      ? 
1 1 1   11   13    6 o  146.393   4.5087  150.158   5.7430  142.629   6.9521 7.528534 9.017424 
1 1 1   11   13    7 o   21.421   2.8947   12.167   4.8403   30.676   3.1763 -18.50933 5.789445 
1 1 1   11   13    8 o   43.488   3.2341   15.353   5.9185   71.623   2.6092 -56.26997 6.468151 
1 1 1   11   13    9 o   15.474   2.8491   8.5937   4.0030   22.355   4.0551 -13.76156 5.698116 
1 1 1   11   13   10 o  100.495   6.8194   36.918   12.162  164.071   6.1725 -127.1530 13.63873 
1 1 1   11   13   11 f  106.859   6.2709   52.302   10.766  161.416   6.4333 -109.1142 12.54177 
1 1 1   11   13   12 o  103.589   3.4256  104.372   4.0821  102.805   5.5023 1.567696 6.851169 
1 1 1   11   13   13 o   83.617   2.6275   82.029   3.5474   85.204   3.8769 -3.174561 5.254926 
1 1 1   11   13   14 o  105.289   6.7837   40.632   12.442  169.946   5.4111 -129.3140 13.56732 
1 1 1   11   13   15 o  175.471   5.0311  177.819   6.9511  173.122   7.2753 4.696243 10.06221 
1 1 1   11   13   16 o   52.934   3.9520   16.931   6.8538   88.936   3.9370 -72.00499 7.904052 
1 1 1   11   13   17 o  126.296   4.8837  122.634   6.8755  129.958   6.9375 -7.323654 9.767366 
1 1 1   11   13   18 o   92.763   3.8719   71.723   5.6983  113.803   5.2435 -42.07957 7.743752 
1 1 1   11   13   19 o   71.550   5.2858   19.846   8.4041  123.254   6.4134 -103.4084 10.57167 
1 1 1   11   13   20 o  115.640   4.4488  112.949   5.2446  118.331   7.1877 -5.382454 8.897698 
1 1 1   11   13   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   13   22 o   76.528   5.6848   33.435   9.0489  119.621   6.8836 -86.18536 11.36957 
1 1 1   11   13   23 o   38.755   4.3211   21.992   7.1077   55.519   4.9161 -33.52689 8.642211 
1 1 1   11   13   24 o   51.931   3.3634   51.975   4.7610   51.888   4.7521 0.8634567E-01 6.726775 
1 1 1   11   13   25 o   47.434   3.2034   45.729   4.3005   49.140   4.7490 -3.411945 6.406797 
1 1 1   11   13   26 o   61.239   3.1352   62.842   3.9310   59.637   4.8852 3.205376 6.270375 
1 1 1   11   13   27 o   77.869   3.1862   72.078   4.4924   83.660   4.5194 -11.58189 6.372336 
1 1 1   11   13   28 o   44.984   3.9521   32.729   6.6587   57.240   4.2590 -24.51166 7.904226 
1 1 1   11   13   29 o   16.253   4.7753   14.511   6.3940   17.994   7.0945 -3.483442 9.550683 
1 1 1   11   13   30 o   18.246   5.0703   16.459   6.9604   20.033   7.3746 -3.574497 10.14065 
1 1 1   11   13   31 o   32.386   4.4497   15.162   6.7659   49.610   5.7810 -34.44824 8.899313 
1 1 1   11   13   32 o   16.111   4.8668   12.110   5.7603   20.112   7.8462 -8.002479 9.733672 
1 1 1   11   13   33 o   15.974   4.8867   16.000   6.9117   15.947   6.9099 0.5241585E-01 9.773363 
1 1 1   11   13   34 o   20.019   5.2309   11.636   5.6495   28.402   8.8053 -16.76604 10.46184 
1 1 1   11   14    0 o  133.058   3.2253  132.084   4.0027  134.032   5.0584 -1.947739 6.450521 
1 1 1   11   14    1 o  161.658   4.1758  147.827   5.0745  175.489   6.6330 -27.66187 8.351509 
1 1 1   11   14    2 o  202.294   5.9140  219.118   6.6712  185.470   9.7670 33.64746 11.82791 
1 1 1   11   14    3 o  177.756   4.9080  184.174   6.4498  171.337   7.3996 12.83704 9.816008 
1 1 1   11   14    4 o  102.786   3.2649  110.812   3.8522   94.761   5.2725 16.05097 6.529808 
1 1 1   11   14    5 o  146.711   4.4904  149.491   5.5043  143.932   7.0964 5.559021 8.980815 
1 1 1   11   14    6 o  119.407   3.6785  109.721   5.2713  129.092   5.1322 -19.37135 7.357049 
1 1 1   11   14    7 o  110.820   3.2931  112.398   4.7311  109.242   4.5819 3.155426 6.586146 
1 1 1   11   14    8 o  160.686   4.8163  165.981   6.1563  155.390   7.4087 10.59076 9.632700 
1 1 1   11   14    9 o  238.086   6.6295  232.973   9.0328  243.200   9.7063 -10.22649 13.25907 
1 1 1   11   14   10 f  198.087   5.6074  200.998   7.7180  195.175   8.1366 5.822723 11.21477 
1 1 1   11   14   11 o  121.771   3.5544  120.337   4.7713  123.204   5.2696 -2.866180 7.108790 
1 1 1   11   14   12 o   77.811   3.3658   77.811   3.3658  ?   ?       ?      ? 
1 1 1   11   14   13 o   31.128   2.6916   9.8673   4.5050   52.390   2.9469 -42.52228 5.383220 
1 1 1   11   14   14 o  117.044   3.9694  125.368   5.1717  108.720   6.0231 16.64841 7.938835 
1 1 1   11   14   15 o  129.606   4.2628  132.439   5.2264  126.773   6.7358 5.665817 8.525645 
1 1 1   11   14   16 o   57.662   4.3432   23.570   7.4967   91.755   4.3877 -68.18512 8.686343 
1 1 1   11   14   17 f   39.764   2.6983   37.238   4.1322   42.289   3.4711 -5.050709 5.396639 
1 1 1   11   14   18 o   63.153   4.6861   28.070   8.1848   98.236   4.5660 -70.16636 9.372282 
1 1 1   11   14   19 o   78.190   3.1843   76.069   4.3385   80.310   4.6624 -4.240906 6.368679 
1 1 1   11   14   20 o   97.395   3.9646   98.380   4.6511   96.409   6.4218 1.971352 7.929174 
1 1 1   11   14   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   14   22 o   69.068   3.4937  ?   ?    69.068   3.4937      ?      ? 
1 1 1   11   14   23 o  139.505   5.4653  143.073   6.4894  135.936   8.7957 7.136795 10.93058 
1 1 1   11   14   24 o   69.556   4.4676   49.252   6.0333   89.861   6.5907 -40.60915 8.935260 
1 1 1   11   14   25 o   29.840   3.8947   14.399   6.1187   45.280   4.8203 -30.88120 7.789328 
1 1 1   11   14   26 o   20.807   7.2767  ?   ?    20.807   7.2767      ?      ? 
1 1 1   11   14   27 o   41.395   4.2318   41.265   6.5142   41.525   5.4034 -0.2602463 8.463580 
1 1 1   11   14   28 o   36.144   4.3446   38.724   5.1574   33.564   6.9930 5.159355 8.689119 
1 1 1   11   14   29 o   27.334   4.7737   23.768   7.0529   30.900   6.4350 -7.132223 9.547359 
1 1 1   11   14   30 o   21.087   5.1999   18.926   7.2609   23.249   7.4456 -4.322691 10.39985 
1 1 1   11   14   31 o   28.701   4.0242   13.636   6.2168   43.765   5.1116 -30.12840 8.048474 
1 1 1   11   14   32 o   26.709   4.4063   13.741   6.2907   39.678   6.1716 -25.93660 8.812579 
1 1 1   11   14   33 o   11.485   5.6205   11.485   5.6205  ?   ?       ?      ? 
1 1 1   11   14   34 o   14.178   4.5706   12.765   6.0957   15.591   6.8120 -2.825994 9.141197 
1 1 1   11   15    0 o   76.541   2.6395   76.541   2.6395  ?   ?       ?      ? 
1 1 1   11   15    1 o   80.360   2.3547   80.600   2.6342   80.121   3.9038 0.4782333 4.709416 
1 1 1   11   15    2 o  169.689   4.1798  165.044   4.8621  174.334   6.8003 -9.290115 8.359631 
1 1 1   11   15    3 o   45.714   1.6419   46.295   2.0068   45.133   2.5993 1.161873 3.283893 
1 1 1   11   15    4 o  123.575   3.5963  141.103   3.5022  106.047   6.2823 35.05667 7.192559 
1 1 1   11   15    5 o  158.668   4.2840  155.032   5.9376  162.304   6.1769 -7.271545 8.567938 
1 1 1   11   15    6 o  130.924   3.6164  131.114   5.0615  130.735   5.1666 0.3795929 7.232762 
1 1 1   11   15    7 o  140.195   4.4164  129.201   6.0909  151.189   6.3967 -21.98860 8.832748 
1 1 1   11   15    8 o   13.751   4.8543   13.751   4.8543  ?   ?       ?      ? 
1 1 1   11   15    9 o  148.369   4.6261  152.142   6.2170  144.595   6.8522 7.547409 9.252195 
1 1 1   11   15   10 o  224.520   6.3294  229.140   8.3575  219.902   9.5079 9.238113 12.65886 
1 1 1   11   15   11 o  199.200   5.6235  200.549   7.5414  197.850   8.3440 2.699051 11.24704 
1 1 1   11   15   12 o  140.828   9.2322   42.733   16.937  238.923   7.3529 -196.1906 18.46431 
1 1 1   11   15   13 o   77.678   5.2299   35.292   8.7615  120.064   5.7135 -84.77223 10.45984 
1 1 1   11   15   14 o   38.358   2.4970   36.389   3.6352   40.327   3.4243 -3.938068 4.994019 
1 1 1   11   15   15 o   56.698   2.4689   54.778   3.4678   58.618   3.5152 -3.840153 4.937810 
1 1 1   11   15   16 o   77.172   5.6243   22.850   9.3378  131.495   6.2720 -108.6441 11.24866 
1 1 1   11   15   17 o   40.758   2.8347   41.795   3.6017   39.721   4.3784 2.074203 5.669441 
1 1 1   11   15   18 o   47.088   3.9028   14.789   6.3620   79.388   4.5224 -64.59811 7.805531 
1 1 1   11   15   19 o  107.528   4.0470  102.030   5.2805  113.027   6.1342 -10.99712 8.093966 
1 1 1   11   15   20 o   54.362   3.9272   17.984   7.2465   90.740   3.0298 -72.75570 7.854386 
1 1 1   11   15   21 o   19.051   6.5352   19.051   6.5352  ?   ?       ?      ? 
1 1 1   11   15   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   15   23 o   47.606   4.0855   15.854   6.6629   79.358   4.7299 -63.50382 8.171021 
1 1 1   11   15   24 f   26.070   4.5215   28.632   5.9507   23.508   6.8092 5.123497 9.043036 
1 1 1   11   15   25 o   22.855   4.7841   18.866   6.5674   26.843   6.9585 -7.976707 9.568254 
1 1 1   11   15   26 o   18.193   4.9438   15.342   6.6310   21.044   7.3344 -5.701455 9.887512 
1 1 1   11   15   27 o   15.002   4.5128   13.213   6.0253   16.792   6.7197 -3.579308 9.025506 
1 1 1   11   15   28 o   16.043   4.5722   11.378   5.4203   20.707   7.3647 -9.328621 9.144335 
1 1 1   11   15   29 o   45.595   3.9147   48.663   5.4771   42.526   5.5948 6.136921 7.829496 
1 1 1   11   15   30 o   70.395   4.3420   70.085   5.1591   70.705   6.9855 -0.6206970 8.684050 
1 1 1   11   15   31 o   37.444   4.3632   44.266   5.2071   30.622   7.0026 13.64432 8.726408 
1 1 1   11   15   32 o   17.760   5.5446   16.014   6.8247   19.505   8.7404 -3.491793 11.08917 
1 1 1   11   15   33 o   21.896   5.7487   17.122   7.2769   26.671   8.9015 -9.548662 11.49740 
1 1 1   11   16    0 o   19.611   2.7880   19.611   2.7880  ?   ?       ?      ? 
1 1 1   11   16    1 o   73.624   2.0688   79.941   2.2845   67.307   3.4497 12.63425 4.137545 
1 1 1   11   16    2 o  179.397   4.6394  189.955   5.0088  168.839   7.8108 21.11623 9.278823 
1 1 1   11   16    3 o  137.358   3.5850  137.656   4.4894  137.060   5.5905 0.5966949 7.169994 
1 1 1   11   16    4 o  183.855   4.7288  185.865   5.5772  181.844   7.6380 4.021591 9.457553 
1 1 1   11   16    5 o  145.847   4.1382  147.731   6.4350  143.963   5.2048 3.768204 8.276440 
1 1 1   11   16    6 o   63.526   1.9591   65.363   2.1455   61.690   3.2787 3.672600 3.918277 
1 1 1   11   16    7 o  100.897   3.2583   85.947   5.0649  115.846   4.1005 -29.89828 6.516695 
1 1 1   11   16    8 o   49.334   3.6207   19.656   6.7231   79.012   2.6904 -59.35520 7.241462 
1 1 1   11   16    9 o   73.116   2.3571   74.194   3.2263   72.037   3.4374 2.156479 4.714288 
1 1 1   11   16   10 o  106.452   3.4695  117.345   4.0270   95.558   5.6509 21.78664 6.938990 
1 1 1   11   16   11 o   81.499   2.8113   87.299   3.8868   75.700   4.0628 11.59863 5.622624 
1 1 1   11   16   12 o   14.546   3.6525   12.131   4.8952   16.961   5.4221 -4.829633 7.304916 
1 1 1   11   16   13 f   51.172   3.5178   14.420   6.2342   87.925   3.2609 -73.50526 7.035552 
1 1 1   11   16   14 o   64.098   3.4214   38.102   5.7043   90.095   3.7796 -51.99305 6.842815 
1 1 1   11   16   15 o   62.208   2.6292   62.410   3.6068   62.006   3.8264 0.4033012 5.258346 
1 1 1   11   16   16 o  147.195   4.7287  145.654   6.5451  148.737   6.8266 -3.083115 9.457339 
1 1 1   11   16   17 o  138.022   9.3765   54.025   16.658  222.020   8.6140 -167.9948 18.75307 
1 1 1   11   16   18 f   73.201   3.0423   73.694   4.0081   72.708   4.5780 0.9856644 6.084673 
1 1 1   11   16   19 o   54.075   4.5389   19.868   7.5289   88.281   5.0715 -68.41280 9.077706 
1 1 1   11   16   20 o   53.809   3.1387   52.634   4.1814   54.983   4.6821 -2.348763 6.277455 
1 1 1   11   16   21 o   46.108   4.0791   15.615   6.6251   76.602   4.7608 -60.98685 8.158296 
1 1 1   11   16   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   16   23 o   61.731   3.2966   58.278   4.0927   65.184   5.1692 -6.905434 6.593289 
1 1 1   11   16   24 o   32.311   4.1500   18.021   6.7927   46.601   4.7698 -28.58040 8.300082 
1 1 1   11   16   25 o   51.877   3.3499   53.795   4.3573   49.960   5.0894 3.835075 6.699870 
1 1 1   11   16   26 o   62.739   3.9818   58.348   4.5843   67.131   6.5117 -8.782799 7.963567 
1 1 1   11   16   27 o   38.528   4.2676   18.526   7.3713   58.530   4.3028 -40.00409 8.535202 
1 1 1   11   16   28 o   44.756   3.9652   15.677   6.8275   73.835   4.0345 -58.15814 7.930472 
1 1 1   11   16   29 o   67.716   4.8404   61.182   8.5939   74.250   4.4567 -13.06853 9.680805 
1 1 1   11   16   30 o   53.932   3.5358   54.178   4.7219   53.687   5.2642 0.4907341 7.071671 
1 1 1   11   16   31 o   23.132   5.3836   21.924   7.5808   24.341   7.6463 -2.417494 10.76726 
1 1 1   11   16   32 o   23.411   5.3306   19.200   7.4077   27.622   7.6674 -8.421833 10.66126 
1 1 1   11   16   33 o   19.651   5.2093   14.034   6.4892   25.267   8.1510 -11.23364 10.41863 
1 1 1   11   17    0 o   92.470   3.0367   92.470   3.0367  ?   ?       ?      ? 
1 1 1   11   17    1 o  162.232   4.8357  162.232   4.8357  ?   ?       ?      ? 
1 1 1   11   17    2 o  147.338   4.4320  136.486   5.6828  158.190   6.8026 -21.70447 8.863906 
1 1 1   11   17    3 o   92.602   2.3248   93.381   2.7751   91.823   3.7306 1.558197 4.649600 
1 1 1   11   17    4 o   93.664   2.9582  103.536   3.8866   83.792   4.4607 19.74450 5.916375 
1 1 1   11   17    5 o   98.053   2.6001   99.290   3.0097   96.815   4.2407 2.474350 5.200119 
1 1 1   11   17    6 o   66.623   2.0399   59.776   2.5350   73.470   3.1967 -13.69360 4.079820 
1 1 1   11   17    7 o   99.210   2.9750  106.877   3.0441   91.544   5.1123 15.33271 5.949944 
1 1 1   11   17    8 o   84.343   2.8359   86.864   3.7273   81.822   4.2751 5.042397 5.671855 
1 1 1   11   17    9 o   25.300   2.9947   27.384   3.9542   23.215   4.4984 4.168940 5.989304 
1 1 1   11   17   10 o  139.794   4.2800  145.163   5.1745  134.425   6.8189 10.73865 8.559955 
1 1 1   11   17   11 o   58.186   2.5193   56.897   3.4895   59.474   3.6347 -2.577583 5.038657 
1 1 1   11   17   12 o   99.646   3.0385   98.587   4.0885  100.704   4.4960 -2.117332 6.076978 
1 1 1   11   17   13 f   88.255   2.9639   99.535   3.7681   76.975   4.5760 22.56004 5.927781 
1 1 1   11   17   14 o   18.423   3.9011   15.368   5.4976   21.478   5.5363 -6.110659 7.802229 
1 1 1   11   17   15 o   33.090   3.3718   13.694   5.8069   52.487   3.4286 -38.79299 6.743553 
1 1 1   11   17   16 o  201.860   7.4441  161.803   10.597  241.918   10.458 -80.11526 14.88829 
1 1 1   11   17   17 o  189.089   6.5168  187.357   8.3679  190.822   9.9928 -3.465073 13.03367 
1 1 1   11   17   18 o   20.247   4.7000   16.493   6.3581   24.002   6.9233 -7.508110 9.399908 
1 1 1   11   17   19 o  117.186   4.4789  110.877   5.8692  123.495   6.7672 -12.61768 8.957817 
1 1 1   11   17   20 o   21.103   4.0279   11.781   5.3479   30.425   6.0247 -18.64335 8.055876 
1 1 1   11   17   21 o   53.544   3.0469   55.327   3.7843   51.762   4.7763 3.564705 6.093782 
1 1 1   11   17   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   17   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   17   24 o   22.367   4.7829   17.388   6.5664   27.346   6.9561 -9.958290 9.565832 
1 1 1   11   17   25 o   27.347   4.3025   14.671   6.4291   40.024   5.7195 -25.35298 8.605004 
1 1 1   11   17   26 o   58.711   3.0020   60.498   3.9809   56.925   4.4944 3.572727 6.003940 
1 1 1   11   17   27 o   30.827   4.5988   22.178   7.2244   39.476   5.6925 -17.29808 9.197666 
1 1 1   11   17   28 o   37.105   4.1951   17.043   6.9931   57.167   4.6361 -40.12358 8.390272 
1 1 1   11   17   29 o   31.669   4.6428   21.243   7.4241   42.095   5.5772 -20.85234 9.285600 
1 1 1   11   17   30 o   21.447   5.2510   23.787   7.6229   19.107   7.2238 4.679781 10.50201 
1 1 1   11   17   31 o   30.012   5.4744   29.272   7.7170   30.752   7.7669 -1.480177 10.94889 
1 1 1   11   17   32 o   18.337   5.1116   18.274   7.0819   18.401   7.3729 -0.1261272 10.22315 
1 1 1   11   17   33 o   22.446   5.4365   13.853   6.2799   31.039   8.8761 -17.18612 10.87298 
1 1 1   11   18    0 o  141.344   4.4424  141.344   4.4424  ?   ?       ?      ? 
1 1 1   11   18    1 o  124.792   3.8945  124.792   3.8945  ?   ?       ?      ? 
1 1 1   11   18    2 o  163.674   4.1314  163.674   4.1314  ?   ?       ?      ? 
1 1 1   11   18    3 o  150.880   3.4534  149.231   4.3162  152.529   5.3920 -3.298172 6.906770 
1 1 1   11   18    4 o   39.589   1.6940   36.377   2.2062   42.802   2.5713 -6.425076 3.388044 
1 1 1   11   18    5 o   52.468   1.8532   52.706   2.0101   52.230   3.1139 0.4751625 3.706352 
1 1 1   11   18    6 o   54.655   1.8540   56.607   2.0409   52.704   3.0959 3.902794 3.708050 
1 1 1   11   18    7 o   87.753   2.4583   86.007   3.1685   89.499   3.7594 -3.491760 4.916556 
1 1 1   11   18    8 o   13.092   2.9876   10.305   3.9240   15.880   4.5062 -5.574221 5.975267 
1 1 1   11   18    9 o  129.915   3.8388  133.787   4.9928  126.042   5.8325 7.744667 7.677644 
1 1 1   11   18   10 o   48.007   2.0395   49.228   3.0285   46.786   2.7323 2.441944 4.078901 
1 1 1   11   18   11 o   62.817   2.3435   68.977   3.0743   56.657   3.5380 12.32021 4.687087 
1 1 1   11   18   12 o  208.040   6.3916  237.515   8.6889  178.564   9.3761 58.95131 12.78314 
1 1 1   11   18   13 o   76.419   5.3779   23.495   9.5371  129.343   4.9730 -105.8479 10.75578 
1 1 1   11   18   14 o  115.753   5.3540   72.192   8.6047  159.313   6.3735 -87.12154 10.70808 
1 1 1   11   18   15 o  132.683   4.9862  125.577   6.8222  139.790   7.2737 -14.21320 9.972420 
1 1 1   11   18   16 o  159.204   6.0644  163.096   8.1832  155.312   8.9522 7.783691 12.12875 
1 1 1   11   18   17 o  108.303   7.8327   32.459   13.219  184.147   8.4058 -151.6884 15.66532 
1 1 1   11   18   18 o   71.864   3.1727   63.698   4.4394   80.031   4.5339 -16.33269 6.345461 
1 1 1   11   18   19 o   97.813   3.8351   96.929   4.9012   98.696   5.9002 -1.766800 7.670293 
1 1 1   11   18   20 o   16.370   4.4011   12.530   5.6050   20.209   6.7870 -7.679197 8.802231 
1 1 1   11   18   21 o   74.884   3.6110   76.675   4.3495   73.093   5.7652 3.582260 7.221913 
1 1 1   11   18   22 o   23.612   6.5966   23.612   6.5966  ?   ?       ?      ? 
1 1 1   11   18   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   18   24 o   70.046   3.3997   68.274   4.3918   71.818   5.1908 -3.544395 6.799433 
1 1 1   11   18   25 o   42.962   3.9817   16.107   6.7846   69.816   4.1695 -53.70905 7.963358 
1 1 1   11   18   26 o   26.327   5.0647   24.038   7.3051   28.615   7.0170 -4.577726 10.12932 
1 1 1   11   18   27 o   44.433   3.7289   38.872   5.8088   49.995   4.6772 -11.12254 7.457739 
1 1 1   11   18   28 o   18.026   5.0826   15.655   6.7848   20.397   7.5694 -4.742129 10.16512 
1 1 1   11   18   29 o   32.474   4.1171   13.995   6.3767   50.953   5.2097 -36.95803 8.234280 
1 1 1   11   18   30 o   25.595   5.4743   22.939   8.0021   28.251   7.4727 -5.311598 10.94870 
1 1 1   11   18   31 o   21.157   5.2448   17.364   7.2931   24.951   7.5394 -7.587654 10.48962 
1 1 1   11   18   32 o   15.146   4.6340   13.210   6.1291   17.083   6.9519 -3.872860 9.267920 
1 1 1   11   18   33 o   16.287   4.7405   11.954   5.5562   20.620   7.6822 -8.665537 9.480947 
1 1 1   11   19    0 o   19.925   3.7036   19.925   3.7036  ?   ?       ?      ? 
1 1 1   11   19    1 o  113.472   3.5569  113.472   3.5569  ?   ?       ?      ? 
1 1 1   11   19    2 o  126.337   3.7097  126.337   3.7097  ?   ?       ?      ? 
1 1 1   11   19    3 o  138.450   4.1406  121.682   5.4473  155.217   6.2373 -33.53477 8.281134 
1 1 1   11   19    4 o  101.246   2.4661  101.624   3.0101  100.868   3.9070 0.7559891 4.932109 
1 1 1   11   19    5 o   51.990   1.6878   51.580   1.9760   52.400   2.7369 -0.8199463 3.375690 
1 1 1   11   19    6 o  103.535   3.2344  107.774   3.1831   99.295   5.6316 8.478477 6.468893 
1 1 1   11   19    7 o   49.781   1.8631   49.647   2.2814   49.915   2.9463 -0.2678146 3.726288 
1 1 1   11   19    8 o  186.875   5.3478  187.460   8.2183  186.289   6.8452 1.170944 10.69568 
1 1 1   11   19    9 o  154.727   4.4880  154.686   6.6887  154.769   5.9858 -0.8280945E-01 8.975988 
1 1 1   11   19   10 o   27.626   2.5748   25.508   3.2169   29.743   4.0212 -4.235510 5.149611 
1 1 1   11   19   11 o   34.782   3.2846   13.679   5.7460   55.885   3.1839 -42.20600 6.569121 
1 1 1   11   19   12 o   81.502   5.0070   41.317   8.9708  121.688   4.4505 -80.37111 10.01406 
1 1 1   11   19   13 o   40.405   3.4895   27.445   6.1272   53.365   3.3410 -25.91984 6.978916 
1 1 1   11   19   14 o   57.658   2.8043   56.990   3.9709   58.327   3.9610 -1.336937 5.608674 
1 1 1   11   19   15 o   64.289   2.9118   66.364   3.7482   62.213   4.4572 4.151703 5.823669 
1 1 1   11   19   16 o   53.613   2.7918   56.625   3.5014   50.600   4.3493 6.025284 5.583590 
1 1 1   11   19   17 o   31.999   3.9370   18.730   6.5760   45.268   4.3310 -26.53713 7.874078 
1 1 1   11   19   18 o   99.545   3.6909   93.944   4.9687  105.146   5.4592 -11.20203 7.381774 
1 1 1   11   19   19 o   52.450   4.2783   16.824   7.1543   88.075   4.6939 -71.25085 8.556654 
1 1 1   11   19   20 o   59.834   3.1317   53.472   4.3953   66.197   4.4623 -12.72513 6.263493 
1 1 1   11   19   21 o   90.421   3.6489   86.832   4.5153   94.009   5.7331 -7.177361 7.297707 
1 1 1   11   19   22 o   71.758   3.7777   59.015   4.9121   84.500   5.7407 -25.48484 7.555409 
1 1 1   11   19   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   19   24 o   75.289   3.1097   70.815   4.4816   79.763   4.3124 -8.947952 6.219434 
1 1 1   11   19   25 o   24.850   4.0024   13.101   5.8222   36.599   5.4935 -23.49788 8.004793 
1 1 1   11   19   26 o   35.010   4.0222   27.684   6.2902   42.336   5.0145 -14.65153 8.044348 
1 1 1   11   19   27 o   18.621   4.7490   21.280   6.8215   15.962   6.6091 5.318000 9.498034 
1 1 1   11   19   28 o   16.188   4.7754   14.950   6.5968   17.427   6.9064 -2.476880 9.550724 
1 1 1   11   19   29 o   52.409   3.7676   51.351   5.3058   53.468   5.3505 -2.117470 7.535224 
1 1 1   11   19   30 o   27.783   5.3528   26.338   7.6713   29.229   7.4672 -2.891552 10.70556 
1 1 1   11   19   31 o   21.179   5.3569   18.069   7.5710   24.289   7.5807 -6.220472 10.71385 
1 1 1   11   19   32 o   16.119   4.9647   13.431   6.3143   18.806   7.6629 -5.374380 9.929328 
1 1 1   11   20    0 o   69.430   2.3952   69.430   2.3952  ?   ?       ?      ? 
1 1 1   11   20    1 o   58.074   2.3132   58.074   2.3132  ?   ?       ?      ? 
1 1 1   11   20    2 o  123.524   3.7108  123.524   3.7108  ?   ?       ?      ? 
1 1 1   11   20    3 o  137.399   3.9775  137.399   3.9775  ?   ?       ?      ? 
1 1 1   11   20    4 o  110.738   3.1119  122.055   3.2011   99.421   5.3374 22.63446 6.223711 
1 1 1   11   20    5 o   63.019   1.9866   59.795   2.4981   66.242   3.0897 -6.446877 3.973274 
1 1 1   11   20    6 o   51.578   2.0082   51.372   2.7977   51.783   2.8817 -0.4111595 4.016399 
1 1 1   11   20    7 o   36.111   2.2857   41.129   2.0179   31.093   4.1019 10.03649 4.571359 
1 1 1   11   20    8 o   56.745   1.8991   55.788   2.2350   57.702   3.0709 -1.913204 3.798124 
1 1 1   11   20    9 o   72.822   2.1050   74.769   2.4948   70.875   3.3911 3.894432 4.209980 
1 1 1   11   20   10 o  118.307   2.7215  114.423   3.4954  122.191   4.1723 -7.767273 5.443004 
1 1 1   11   20   11 o  105.380   2.8495  117.619   4.0791   93.141   3.9797 24.47866 5.698922 
1 1 1   11   20   12 o   40.488   3.5282   22.231   6.3158   58.745   3.1470 -36.51360 7.056396 
1 1 1   11   20   13 o   31.261   3.6126   20.466   6.0725   42.055   3.9151 -21.58857 7.225217 
1 1 1   11   20   14 o   56.185   2.6488   56.302   3.4920   56.068   3.9837 0.2337685 5.297504 
1 1 1   11   20   15 o   62.067   2.7511   61.865   3.8169   62.269   3.9629 -0.4031181 5.502167 
1 1 1   11   20   16 o   35.653   3.2933   34.338   4.6158   36.969   4.6988 -2.630741 6.586620 
1 1 1   11   20   17 o   36.286   3.8075   28.337   6.1033   44.236   4.5541 -15.89919 7.615080 
1 1 1   11   20   18 o   49.504   3.1675   52.031   4.0169   46.976   4.8986 5.055153 6.335006 
1 1 1   11   20   19 o   16.734   4.5804   16.555   6.4709   16.913   6.4843 -0.3578987 9.160716 
1 1 1   11   20   20 o   19.861   4.5058   18.034   6.0774   21.688   6.6538 -3.653717 9.011527 
1 1 1   11   20   21 o   44.757   3.0785   45.341   4.1696   44.172   4.5302 1.169788 6.157010 
1 1 1   11   20   22 o   37.479   4.2171   27.335   6.7482   47.623   5.0593 -20.28831 8.434132 
1 1 1   11   20   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20   25 o   27.364   3.8505   14.071   6.0786   40.657   4.7281 -26.58548 7.700977 
1 1 1   11   20   26 o   33.279   4.5920   38.766   5.3778   27.792   7.4447 10.97356 9.183916 
1 1 1   11   20   27 o   14.604   4.5674   13.245   6.0244   15.964   6.8667 -2.718808 9.134831 
1 1 1   11   20   28 o   17.923   4.8767   16.505   6.8293   19.341   6.9636 -2.835299 9.753469 
1 1 1   11   20   29 o   22.110   5.0296   28.831   7.5723   15.389   6.6218 13.44192 10.05924 
1 1 1   11   20   30 o   16.106   4.9152   17.835   7.3278   14.377   6.5529 3.457380 9.830406 
1 1 1   11   20   31 o   20.667   5.1513   15.470   6.7030   25.864   7.8238 -10.39424 10.30252 
1 1 1   11   20   32 o   15.617   4.8186   19.787   7.9148   11.448   5.4985 8.338736 9.637264 
1 1 1   11   21    0 o  153.271   4.6274  153.271   4.6274  ?   ?       ?      ? 
1 1 1   11   21    1 o   39.764   2.4127   39.764   2.4127  ?   ?       ?      ? 
1 1 1   11   21    2 o  102.907   3.1248  102.907   3.1248  ?   ?       ?      ? 
1 1 1   11   21    3 f   21.787   3.5351   21.787   3.5351  ?   ?       ?      ? 
1 1 1   11   21    4 o   49.382   2.3820   49.382   2.3820  ?   ?       ?      ? 
1 1 1   11   21    5 o   54.363   1.8048   53.674   2.1256   55.052   2.9174 -1.377987 3.609661 
1 1 1   11   21    6 o  118.150   3.6033  133.156   3.4872  103.143   6.3068 30.01329 7.206665 
1 1 1   11   21    7 o  143.070   3.5689  139.892   4.0824  146.247   5.8551 -6.354691 7.137824 
1 1 1   11   21    8 o  106.111   2.9031  113.653   3.2088   98.569   4.8391 15.08405 5.806298 
1 1 1   11   21    9 o  119.405   3.4589  126.106   3.5321  112.703   5.9481 13.40266 6.917758 
1 1 1   11   21   10 f   64.173   2.1746   63.883   2.4641   64.463   3.5838 -0.5798187 4.349173 
1 1 1   11   21   11 o   47.291   2.2330   47.900   2.3842   46.682   3.7764 1.217735 4.466091 
1 1 1   11   21   12 o   31.952   2.9773   35.216   2.7134   28.688   5.3004 6.528275 5.954524 
1 1 1   11   21   13 o   81.388   2.8348   85.279   3.6001   77.498   4.3798 7.780960 5.669564 
1 1 1   11   21   14 o   40.607   3.5219   28.209   5.7876   53.004   4.0148 -24.79561 7.043810 
1 1 1   11   21   15 o   55.675   2.9389   60.390   3.8876   50.960   4.4085 9.429859 5.877753 
1 1 1   11   21   16 o   15.746   4.4042   17.472   6.6071   14.019   5.8253 3.452325 8.808406 
1 1 1   11   21   17 o   63.580   4.9676   26.957   8.8166  100.202   4.5800 -73.24480 9.935239 
1 1 1   11   21   18 o   17.410   4.5208   15.912   6.3108   18.907   6.4748 -2.995422 9.041556 
1 1 1   11   21   19 o   18.812   4.3853   22.913   6.2446   14.710   6.1585 8.203198 8.770559 
1 1 1   11   21   20 o   42.492   4.4425   24.658   7.2638   60.326   5.1167 -35.66769 8.885002 
1 1 1   11   21   21 o   14.186   4.2688   15.516   6.2826   12.855   5.7810 2.660747 8.537602 
1 1 1   11   21   22 o   19.827   4.5580   15.564   6.3480   24.089   6.5425 -8.524855 9.115989 
1 1 1   11   21   23 o   46.572   4.2019   46.572   4.2019  ?   ?       ?      ? 
1 1 1   11   21   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21   25 o   18.823   4.9925   16.710   6.7907   20.937   7.3202 -4.227043 9.984903 
1 1 1   11   21   26 o   53.211   3.4244   43.989   5.5238   62.433   4.0489 -18.44417 6.848745 
1 1 1   11   21   27 o   16.752   4.7027   16.840   6.5280   16.664   6.7709 0.1757793 9.405365 
1 1 1   11   21   28 o   21.809   5.2274   19.993   7.0255   23.625   7.7425 -3.631369 10.45479 
1 1 1   11   21   29 o   20.152   5.2173   17.434   7.0674   22.869   7.6769 -5.435114 10.43469 
1 1 1   11   21   30 o   15.423   4.6967   14.583   6.4392   16.263   6.8389 -1.679230 9.393314 
1 1 1   11   21   31 f   17.488   5.0837   20.549   7.9360   14.426   6.3559 6.123137 10.16744 
1 1 1   11   21   32 o   16.675   4.8745   13.428   6.2899   19.923   7.4485 -6.495280 9.749039 
1 1 1   11   22    0 o  100.394   2.6849  102.163   3.3139   98.625   4.2252 3.538559 5.369704 
1 1 1   11   22    1 o  113.213   3.6373  113.213   3.6373  ?   ?       ?      ? 
1 1 1   11   22    2 o   67.870   2.4668   67.870   2.4668  ?   ?       ?      ? 
1 1 1   11   22    3 o   97.862   3.1622   97.862   3.1622  ?   ?       ?      ? 
1 1 1   11   22    4 o  155.263   4.1929  155.263   4.1929  ?   ?       ?      ? 
1 1 1   11   22    5 o   39.706   2.3064   39.706   2.3064  ?   ?       ?      ? 
1 1 1   11   22    6 f   23.147   2.8269   20.468   3.9924   25.827   4.0034 -5.358864 5.653889 
1 1 1   11   22    7 o   32.111   2.4544   34.169   2.7296   30.053   4.0800 4.115791 4.908844 
1 1 1   11   22    8 o   38.007   2.0680   35.853   2.5778   40.161   3.2344 -4.308002 4.135970 
1 1 1   11   22    9 o   93.028   2.6837   91.789   3.0295   94.268   4.4306 -2.479553 5.367339 
1 1 1   11   22   10 o   41.268   2.1405   34.878   2.8581   47.658   3.1872 -12.77979 4.281025 
1 1 1   11   22   11 o   37.756   2.2419   33.551   2.8300   41.962   3.4780 -8.411423 4.483878 
1 1 1   11   22   12 o   66.505   2.2915   65.313   2.6780   67.698   3.7191 -2.385628 4.582911 
1 1 1   11   22   13 o   86.613   2.8637   87.223   2.8974   86.004   4.9405 1.219589 5.727479 
1 1 1   11   22   14 o  109.098   3.3738  112.028   3.4693  106.167   5.7874 5.861252 6.747578 
1 1 1   11   22   15 o   14.419   3.8535   14.880   5.2131   13.958   5.6762 0.9219408 7.706902 
1 1 1   11   22   16 o   22.111   4.2882   27.386   5.7630   16.836   6.3516 10.55059 8.576367 
1 1 1   11   22   17 f   17.465   4.2678   12.961   5.6762   21.969   6.3748 -9.008051 8.535655 
1 1 1   11   22   18 o   25.938   4.0086   16.735   6.4088   35.140   4.8170 -18.40548 8.017260 
1 1 1   11   22   19 o   49.678   3.1322   49.583   4.1832   49.772   4.6631 -0.1885223 6.264479 
1 1 1   11   22   20 o   23.979   4.3739   19.830   6.7588   28.128   5.5536 -8.297945 8.747837 
1 1 1   11   22   21 o   24.443   4.4124   20.002   6.4894   28.885   5.9803 -8.883053 8.824788 
1 1 1   11   22   22 o   45.522   3.7724   14.275   6.4699   76.769   3.8813 -62.49418 7.544806 
1 1 1   11   22   23 o   52.992   3.3526   47.390   5.0019   58.593   4.4655 -11.20308 6.705205 
1 1 1   11   22   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   22   25 o   31.391   4.4555   30.286   6.2454   32.497   6.3563 -2.211319 8.911074 
1 1 1   11   22   26 o   24.474   4.1571   15.427   6.5526   33.521   5.1175 -18.09398 8.314124 
1 1 1   11   22   27 o   15.572   4.5702   16.389   6.7438   14.755   6.1700 1.634472 9.140466 
1 1 1   11   22   28 o   14.574   4.4342   16.763   6.7857   12.384   5.7097 4.378997 8.868317 
1 1 1   11   22   29 f   26.463   4.9423   18.091   7.1040   34.835   6.8729 -16.74399 9.884511 
1 1 1   11   22   30 o   17.832   4.9790   16.136   6.7886   19.528   7.2852 -3.391850 9.957903 
1 1 1   11   22   31 o   16.599   5.1111   16.839   7.4195   16.360   7.0316 0.4792862 10.22212 
1 1 1   11   23    0 o   13.860   3.7711   10.727   4.4988   16.994   6.0536 -6.267082 7.542252 
1 1 1   11   23    1 o   49.751   2.8804   49.751   2.8804  ?   ?       ?      ? 
1 1 1   11   23    2 o   32.803   2.4388   32.803   2.4388  ?   ?       ?      ? 
1 1 1   11   23    3 o   27.036   3.4514   27.036   3.4514  ?   ?       ?      ? 
1 1 1   11   23    4 o   54.579   2.2468   54.579   2.2468  ?   ?       ?      ? 
1 1 1   11   23    5 o   20.525   4.5715   20.525   4.5715  ?   ?       ?      ? 
1 1 1   11   23    6 o   22.688   3.4203   22.688   3.4203  ?   ?       ?      ? 
1 1 1   11   23    7 o   38.474   2.3199   43.716   2.3661   33.232   3.9912 10.48390 4.639832 
1 1 1   11   23    8 o   89.881   3.0768   97.488   3.6241   82.274   4.9731 15.21345 6.153521 
1 1 1   11   23    9 o   65.845   2.4144   61.570   2.5654   70.121   4.0910 -8.551102 4.828849 
1 1 1   11   23   10 o   24.418   3.1553   24.970   3.4848   23.867   5.2611 1.102915 6.310512 
1 1 1   11   23   11 o   28.721   2.9127   29.728   3.0889   27.713   4.9391 2.014727 5.825481 
1 1 1   11   23   12 o  143.472   4.6395  159.557   4.4376  127.387   8.1491 32.17096 9.279041 
1 1 1   11   23   13 o  126.909   3.8740  125.914   5.3053  127.904   5.6468 -1.989876 7.748047 
1 1 1   11   23   14 o   38.828   2.3713   36.849   2.9339   40.808   3.7262 -3.959229 4.742646 
1 1 1   11   23   15 o   65.396   2.5764   70.589   2.5093   60.203   4.5006 10.38547 5.152870 
1 1 1   11   23   16 o   39.097   2.9163   29.559   3.9550   48.636   4.2868 -19.07720 5.832529 
1 1 1   11   23   17 f   63.586   2.5546   60.909   2.4748   66.262   4.4699 -5.353340 5.109240 
1 1 1   11   23   18 o   79.857   2.6922   76.700   4.3791   83.014   3.1328 -6.313889 5.384363 
1 1 1   11   23   19 o   17.274   4.4859   13.261   5.9272   21.288   6.7350 -8.027452 8.971731 
1 1 1   11   23   20 o   20.112   4.7867   21.953   6.7408   18.271   6.7979 3.681776 9.573402 
1 1 1   11   23   21 o   16.727   4.3914   12.790   5.8145   20.664   6.5824 -7.873895 8.782763 
1 1 1   11   23   22 o   20.615   4.9128   21.667   7.3845   19.563   6.4816 2.103157 9.825583 
1 1 1   11   23   23 o   30.236   3.8105   14.278   6.2945   46.193   4.2963 -31.91487 7.620982 
1 1 1   11   23   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   23   25 o   37.242   4.8108  ?   ?    37.242   4.8108      ?      ? 
1 1 1   11   23   26 o   18.673   4.7688   19.895   6.9337   17.450   6.5489 2.445307 9.537531 
1 1 1   11   23   27 o   39.882   4.2989   24.975   7.5751   54.790   4.0669 -29.81586 8.597832 
1 1 1   11   23   28 o   26.258   4.6580   17.083   6.7419   35.434   6.4292 -18.35152 9.315992 
1 1 1   11   23   29 o   15.452   4.9466   13.411   6.1527   17.493   7.7474 -4.081814 9.893296 
1 1 1   11   23   30 o   13.105   4.2823   12.304   5.7570   13.906   6.3412 -1.602178 8.564690 
1 1 1   11   24    0 o   68.717   2.4691   69.147   2.4185   68.287   4.3053 0.8604889 4.938114 
1 1 1   11   24    1 o   26.549   3.4051   26.549   3.4051  ?   ?       ?      ? 
1 1 1   11   24    2 o   60.121   2.4246   60.121   2.4246  ?   ?       ?      ? 
1 1 1   11   24    3 o   77.568   3.1040   77.568   3.1040  ?   ?       ?      ? 
1 1 1   11   24    4 o   16.575   4.9862   16.575   4.9862  ?   ?       ?      ? 
1 1 1   11   24    5 o   15.924   4.9068   15.924   4.9068  ?   ?       ?      ? 
1 1 1   11   24    6 o   96.181   3.1006   96.181   3.1006  ?   ?       ?      ? 
1 1 1   11   24    7 o   66.230   2.4658   66.230   2.4658  ?   ?       ?      ? 
1 1 1   11   24    8 o   44.201   1.8178   39.790   2.6443   48.612   2.4952 -8.822281 3.635665 
1 1 1   11   24    9 o   43.167   1.8059   42.084   2.4640   44.251   2.6408 -2.166096 3.611817 
1 1 1   11   24   10 o   36.192   1.9877   36.156   2.6741   36.228   2.9416 -0.7149124E-01 3.975409 
1 1 1   11   24   11 o   49.884   2.0769   50.898   2.3995   48.870   3.3907 2.027969 4.153866 
1 1 1   11   24   12 o   69.480   2.9823   68.732   3.7890   70.228   4.6066 -1.496788 5.964690 
1 1 1   11   24   13 o   18.551   3.7218   19.288   4.5229   17.814   5.9118 1.474064 7.443501 
1 1 1   11   24   14 o   84.546   2.1202   82.605   2.7849   86.487   3.1976 -3.881889 4.240329 
1 1 1   11   24   15 o   67.177   2.6096   63.635   3.7475   70.720   3.6326 -7.084343 5.219137 
1 1 1   11   24   16 o   39.474   2.6832   44.155   2.4069   34.794   4.7963 9.361217 5.366317 
1 1 1   11   24   17 o   55.326   2.7163   54.441   3.3565   56.210   4.2718 -1.768806 5.432647 
1 1 1   11   24   18 o   33.099   2.8597   30.829   3.3821   35.369   4.6123 -4.539886 5.719494 
1 1 1   11   24   19 o   42.072   3.1797   39.839   4.8060   44.305   4.1646 -4.465473 6.359407 
1 1 1   11   24   20 o   15.430   4.5714   15.201   6.4362   15.660   6.4934 -0.4593277 9.142711 
1 1 1   11   24   21 f   37.609   3.4661   42.771   4.7792   32.446   5.0215 10.32477 6.932276 
1 1 1   11   24   22 o   27.011   3.8689   13.934   6.1249   40.089   4.7285 -26.15494 7.737746 
1 1 1   11   24   23 o   33.568   4.1008   35.766   5.1678   31.370   6.3686 4.396465 8.201521 
1 1 1   11   24   24 o   14.031   6.2405   14.031   6.2405  ?   ?       ?      ? 
1 1 1   11   24   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   24   26 o   19.559   4.3987   12.611   5.7480   26.507   6.6599 -13.89573 8.797364 
1 1 1   11   24   27 o   29.067   5.1869   31.114   7.8652   27.020   6.7642 4.094421 10.37381 
1 1 1   11   24   28 o   15.721   4.6699   16.070   6.8704   15.372   6.3270 0.6985579 9.339830 
1 1 1   11   24   29 o   14.706   4.4809   13.956   6.2264   15.456   6.4455 -1.499705 8.961713 
1 1 1   11   24   30 o   17.546   7.3977   17.546   7.3977  ?   ?       ?      ? 
1 1 1   11   25    0 f   45.819   1.9714   46.190   2.5461   45.448   3.0105 0.7413635 3.942803 
1 1 1   11   25    1 o   55.669   2.4632   55.669   2.4632  ?   ?       ?      ? 
1 1 1   11   25    2 o   31.676   3.1223   31.676   3.1223  ?   ?       ?      ? 
1 1 1   11   25    3 o   30.585   3.2405   30.585   3.2405  ?   ?       ?      ? 
1 1 1   11   25    4 o   21.122   4.4362   21.122   4.4362  ?   ?       ?      ? 
1 1 1   11   25    5 o   17.228   4.9713   17.228   4.9713  ?   ?       ?      ? 
1 1 1   11   25    6 o   55.369   2.3774   55.369   2.3774  ?   ?       ?      ? 
1 1 1   11   25    7 o   58.939   2.3005   58.939   2.3005  ?   ?       ?      ? 
1 1 1   11   25    8 o   49.149   2.4084   49.149   2.4084  ?   ?       ?      ? 
1 1 1   11   25    9 f   42.153   2.1804   43.484   2.4564   40.822   3.6031 2.662514 4.360713 
1 1 1   11   25   10 o   35.958   2.2458   34.825   2.7653   37.091   3.5393 -2.265701 4.491508 
1 1 1   11   25   11 o   55.197   2.1588   55.817   2.6420   54.578   3.4148 1.238590 4.317523 
1 1 1   11   25   12 o   64.516   2.3376   60.170   2.8809   68.863   3.6822 -8.693481 4.675237 
1 1 1   11   25   13 o   70.732   3.2301   78.757   2.5503   62.707   5.9355 16.05021 6.460150 
1 1 1   11   25   14 o   41.995   2.5378   42.743   2.5667   41.247   4.3789 1.496014 5.075676 
1 1 1   11   25   15 o   42.774   2.5979   37.731   3.7811   47.816   3.5637 -10.08444 5.195766 
1 1 1   11   25   16 o   77.244   2.4573   75.423   2.8911   79.065   3.9744 -3.641075 4.914689 
1 1 1   11   25   17 o   28.096   3.5938   23.933   5.4618   32.259   4.6725 -8.326376 7.187698 
1 1 1   11   25   18 o   22.027   4.2961   21.029   5.9590   23.025   6.1900 -1.995943 8.592178 
1 1 1   11   25   19 o   31.254   2.9245   27.301   3.7349   35.207   4.5013 -7.905539 5.849025 
1 1 1   11   25   20 o   34.482   3.1600   32.104   3.5114   36.860   5.2548 -4.756386 6.320036 
1 1 1   11   25   21 o   13.277   3.9200   13.340   5.2364   13.214   5.8348 0.1265717 7.839910 
1 1 1   11   25   22 o   16.830   4.6430   14.165   6.2514   19.494   6.8665 -5.329568 9.285941 
1 1 1   11   25   23 o   36.773   4.1493   16.962   7.1435   56.585   4.2235 -39.62302 8.298674 
1 1 1   11   25   24 o   38.338   3.8200   37.007   5.8123   39.670   4.9585 -2.663048 7.640025 
1 1 1   11   25   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   25   26 o   14.096   4.3809   16.783   6.9494   11.408   5.3362 5.374996 8.761829 
1 1 1   11   25   27 o   17.163   4.8239   19.781   7.4483   14.545   6.1320 5.235438 9.647725 
1 1 1   11   25   28 o   16.099   5.1159   17.346   8.0298   14.852   6.3413 2.494606 10.23180 
1 1 1   11   25   29 o   12.991   4.1574   12.477   5.8257   13.505   5.9328 -1.027046 8.314799 
1 1 1   11   26    0 o   53.134   2.0326   52.431   2.7098   53.837   3.0304 -1.406384 4.065274 
1 1 1   11   26    1 o   40.163   2.8784   40.163   2.8784  ?   ?       ?      ? 
1 1 1   11   26    2 o   18.877   4.7851   18.877   4.7851  ?   ?       ?      ? 
1 1 1   11   26    3 o   38.029   2.8763   38.029   2.8763  ?   ?       ?      ? 
1 1 1   11   26    4 o   78.476   3.1050   78.476   3.1050  ?   ?       ?      ? 
1 1 1   11   26    5 o   45.091   2.4122   45.091   2.4122  ?   ?       ?      ? 
1 1 1   11   26    6 o   19.196   5.6278   19.196   5.6278  ?   ?       ?      ? 
1 1 1   11   26    7 o   77.017   2.7338   77.017   2.7338  ?   ?       ?      ? 
1 1 1   11   26    8 o   41.612   2.4226   41.612   2.4226  ?   ?       ?      ? 
1 1 1   11   26    9 o   13.260   4.7745   13.260   4.7745  ?   ?       ?      ? 
1 1 1   11   26   10 o   79.066   2.5127   77.472   2.8327   80.661   4.1509 -3.189537 5.025371 
1 1 1   11   26   11 o   64.615   2.3247   63.287   2.7574   65.943   3.7435 -2.655872 4.649446 
1 1 1   11   26   12 o   25.979   3.6024   24.522   5.6435   27.436   4.4790 -2.913496 7.204889 
1 1 1   11   26   13 o   14.145   3.8766   15.844   5.7118   12.447   5.2429 3.396517 7.753231 
1 1 1   11   26   14 o   15.438   3.9530   15.134   5.0836   15.742   6.0548 -0.6077843 7.905909 
1 1 1   11   26   15 o   18.161   4.6646   16.452   5.7388   19.870   7.3554 -3.418734 9.329284 
1 1 1   11   26   16 o   40.607   2.6328   42.074   2.9536   39.141   4.3592 2.932667 5.265553 
1 1 1   11   26   17 o   35.534   3.0180   35.798   4.0926   35.270   4.4368 0.5286636 6.036085 
1 1 1   11   26   18 o   35.547   3.2712   41.553   3.4329   29.540   5.5695 12.01331 6.542481 
1 1 1   11   26   19 o   35.163   3.2732   30.705   4.6233   39.622   4.6348 -8.917023 6.546489 
1 1 1   11   26   20 o   13.365   3.8763   10.364   4.6234   16.365   6.2232 -6.000575 7.752663 
1 1 1   11   26   21 o   13.361   3.9511   10.570   4.6773   16.152   6.3693 -5.581801 7.902209 
1 1 1   11   26   22 o   23.279   4.2089   20.875   5.1605   25.682   6.6505 -4.806269 8.417827 
1 1 1   11   26   23 o   40.102   3.0497   31.690   4.3420   48.513   4.2837 -16.82255 6.099476 
1 1 1   11   26   24 o   30.455   4.6405   32.454   6.4455   28.455   6.6777 3.999134 9.280958 
1 1 1   11   26   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   26   26 o   17.597   6.7355  ?   ?    17.597   6.7355      ?      ? 
1 1 1   11   26   27 o   14.422   4.4399   14.428   6.3053   14.417   6.2526 0.1039028E-01 8.879823 
1 1 1   11   26   28 o   14.388   4.4801   11.759   5.6437   17.017   6.9594 -5.257648 8.960171 
1 1 1   11   27    0 o   16.398   4.0304   14.753   5.1263   18.043   6.2207 -3.289262 8.060765 
1 1 1   11   27    1 o   20.935   4.5952   20.935   4.5952  ?   ?       ?      ? 
1 1 1   11   27    2 o   14.853   4.8347   14.853   4.8347  ?   ?       ?      ? 
1 1 1   11   27    3 o   13.154   4.8211   13.154   4.8211  ?   ?       ?      ? 
1 1 1   11   27    4 o   25.403   3.9005   25.403   3.9005  ?   ?       ?      ? 
1 1 1   11   27    5 o   43.179   3.0746   43.179   3.0746  ?   ?       ?      ? 
1 1 1   11   27    6 o   30.247   3.5545   30.247   3.5545  ?   ?       ?      ? 
1 1 1   11   27    7 o   42.353   2.8531   42.353   2.8531  ?   ?       ?      ? 
1 1 1   11   27    8 o   23.344   4.4829   23.344   4.4829  ?   ?       ?      ? 
1 1 1   11   27    9 o   44.619   3.2520   44.619   3.2520  ?   ?       ?      ? 
1 1 1   11   27   10 o   63.283   3.2115   63.283   3.2115  ?   ?       ?      ? 
1 1 1   11   27   11 o   61.514   2.2374   61.547   2.6817   61.482   3.5824 0.6519318E-01 4.474900 
1 1 1   11   27   12 o   16.997   4.0411   16.157   5.7401   17.836   5.6898 -1.678299 8.082228 
1 1 1   11   27   13 o   27.519   3.3017   27.059   4.8801   27.980   4.4485 -0.9207954 6.603401 
1 1 1   11   27   14 o   25.071   3.5627   23.945   4.8045   26.197   5.2619 -2.251528 7.125380 
1 1 1   11   27   15 o   33.298   3.0674   31.355   4.2215   35.240   4.4514 -3.884905 6.134816 
1 1 1   11   27   16 o   46.656   2.8205   44.607   3.6400   48.705   4.3095 -4.098511 5.641076 
1 1 1   11   27   17 o   12.507   3.7717   11.556   4.8286   13.458   5.7953 -1.901752 7.543305 
1 1 1   11   27   18 o   13.196   3.9697   11.213   5.0900   15.180   6.0930 -3.966414 7.939333 
1 1 1   11   27   19 o   15.890   4.3248   17.643   6.2059   14.137   6.0251 3.505673 8.649561 
1 1 1   11   27   20 f   13.357   4.0079   14.409   5.8229   12.304   5.5087 2.105156 8.015747 
1 1 1   11   27   21 o   26.394   3.9843   23.086   4.9708   29.702   6.2281 -6.616554 7.968617 
1 1 1   11   27   22 o   51.268   2.7762   53.358   3.2125   49.177   4.5287 4.181278 5.552392 
1 1 1   11   27   23 o   45.609   3.1801   47.504   3.8568   43.714   5.0573 3.790428 6.360129 
1 1 1   11   27   24 o   19.706   4.4218   14.074   5.8994   25.338   6.5882 -11.26372 8.843511 
1 1 1   11   27   25 o   15.026   6.0778   15.026   6.0778  ?   ?       ?      ? 
1 1 1   11   27   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   27   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   28    0 f   41.129   3.0081   42.780   3.2272   39.478   5.0774 3.301723 6.016248 
1 1 1   11   28    1 o   29.417   3.9808   29.417   3.9808  ?   ?       ?      ? 
1 1 1   11   28    2 o   23.266   5.1641   23.266   5.1641  ?   ?       ?      ? 
1 1 1   11   28    3 o   19.907   5.6948   19.907   5.6948  ?   ?       ?      ? 
1 1 1   11   28    4 o   14.997   5.6334   14.997   5.6334  ?   ?       ?      ? 
1 1 1   11   28    5 o   38.866   3.3666   38.866   3.3666  ?   ?       ?      ? 
1 1 1   11   28    6 o   31.628   3.6443   31.628   3.6443  ?   ?       ?      ? 
1 1 1   11   28    7 o   42.757   3.2173   42.757   3.2173  ?   ?       ?      ? 
1 1 1   11   28    8 f   36.294   3.4892   36.294   3.4892  ?   ?       ?      ? 
1 1 1   11   28    9 o   20.294   5.5713   20.294   5.5713  ?   ?       ?      ? 
1 1 1   11   28   10 o   16.640   5.6451   16.640   5.6451  ?   ?       ?      ? 
1 1 1   11   28   11 o   52.051   2.7078   52.051   2.7078  ?   ?       ?      ? 
1 1 1   11   28   12 o   14.878   4.0004   14.785   5.5704   14.971   5.7431 -0.1860209 8.000789 
1 1 1   11   28   13 o   23.579   3.8325   24.435   5.3214   22.723   5.5167 1.711536 7.664918 
1 1 1   11   28   14 o   35.632   2.9562   33.801   4.2211   37.463   4.1399 -3.662273 5.912381 
1 1 1   11   28   15 o   12.638   3.8121   14.099   5.6817   11.176   5.0838 2.922379 7.624126 
1 1 1   11   28   16 o   37.088   2.9132   40.147   3.7007   34.029   4.5002 6.117210 5.826449 
1 1 1   11   28   17 o   21.640   4.0497   19.082   5.3193   24.199   6.1078 -5.117046 8.099442 
1 1 1   11   28   18 o   51.007   2.5493   50.648   3.3645   51.367   3.8309 -0.7188835 5.098619 
1 1 1   11   28   19 o   24.869   4.1519   26.391   5.5553   23.347   6.1717 3.043989 8.303726 
1 1 1   11   28   20 o   19.438   4.5812   18.173   6.2057   20.704   6.7409 -2.531013 9.162436 
1 1 1   11   28   21 o   18.181   4.2425   22.192   6.0026   14.170   5.9970 8.022594 8.485006 
1 1 1   11   28   22 o   33.080   4.0286   23.890   6.2247   42.270   5.1159 -18.38007 8.057273 
1 1 1   11   28   23 o   47.227   3.1612   47.922   3.8809   46.532   4.9912 1.389633 6.322487 
1 1 1   11   28   24 o   25.242   4.4053   30.017   5.5383   20.467   6.8522 9.549934 8.810575 
1 1 1   11   28   25 o   13.660   4.5063   10.672   5.0348   16.649   7.4751 -5.977122 9.012611 
1 1 1   11   28   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   29    0 o   15.057   3.6803   16.128   5.0579   13.986   5.3475 2.142247 7.360561 
1 1 1   11   29    1 o   32.559   3.7649   32.559   3.7649  ?   ?       ?      ? 
1 1 1   11   29    2 o   22.382   5.3007   22.382   5.3007  ?   ?       ?      ? 
1 1 1   11   29    3 o   22.628   5.3685   22.628   5.3685  ?   ?       ?      ? 
1 1 1   11   29    4 o   18.290   5.7956   18.290   5.7956  ?   ?       ?      ? 
1 1 1   11   29    5 o   15.790   5.6003   15.790   5.6003  ?   ?       ?      ? 
1 1 1   11   29    6 o   12.615   5.2609   12.615   5.2609  ?   ?       ?      ? 
1 1 1   11   29    7 o   33.015   3.6870   33.015   3.6870  ?   ?       ?      ? 
1 1 1   11   29    8 o   35.338   2.8776   35.338   2.8776  ?   ?       ?      ? 
1 1 1   11   29    9 o   19.349   5.6003   19.349   5.6003  ?   ?       ?      ? 
1 1 1   11   29   10 o   22.288   5.5998   22.288   5.5998  ?   ?       ?      ? 
1 1 1   11   29   11 o   29.394   4.3831   29.394   4.3831  ?   ?       ?      ? 
1 1 1   11   29   12 o   10.246   4.7653   10.246   4.7653  ?   ?       ?      ? 
1 1 1   11   29   13 o   13.446   4.1262   13.086   5.4696   13.806   6.1796 -0.7204809 8.252488 
1 1 1   11   29   14 o   11.845   3.6111   10.624   4.6557   13.066   5.5213 -2.441771 7.222227 
1 1 1   11   29   15 o   34.603   3.1594   30.585   4.4316   38.620   4.5042 -8.034912 6.318767 
1 1 1   11   29   16 o   20.045   4.4383   18.743   6.1414   21.347   6.4093 -2.603703 8.876685 
1 1 1   11   29   17 o   20.550   4.1855   18.963   5.4307   22.138   6.3703 -3.174782 8.371005 
1 1 1   11   29   18 o   15.763   4.2469   14.633   5.8884   16.892   6.1213 -2.258972 8.493775 
1 1 1   11   29   19 o   15.687   4.1565   18.875   6.1968   12.500   5.5414 6.375033 8.313060 
1 1 1   11   29   20 o   22.657   4.5782   23.021   6.1887   22.293   6.7482 0.7280903 9.156360 
1 1 1   11   29   21 o   28.729   4.1003   27.913   5.6269   29.544   5.9655 -1.630678 8.200562 
1 1 1   11   29   22 o   12.788   3.9522   15.052   6.0801   10.523   5.0510 4.528943 7.904479 
1 1 1   11   29   23 o   13.071   4.0262   14.419   5.9069   11.722   5.4728 2.697385 8.052483 
1 1 1   11   29   24 o   12.557   3.9721   13.222   5.7783   11.891   5.4517 1.330979 7.944203 
1 1 1   11   30    0 o   24.668   3.2807   23.129   4.3621   26.206   4.9016 -3.077446 6.561497 
1 1 1   11   30    1 o   31.886   3.5390   31.886   3.5390  ?   ?       ?      ? 
1 1 1   11   30    2 o   16.994   5.2357   16.994   5.2357  ?   ?       ?      ? 
1 1 1   11   30    3 o   11.904   4.9346   11.904   4.9346  ?   ?       ?      ? 
1 1 1   11   30    4 o   14.394   5.0803   14.394   5.0803  ?   ?       ?      ? 
1 1 1   11   30    5 o   13.734   5.1421   13.734   5.1421  ?   ?       ?      ? 
1 1 1   11   30    6 o   34.072   4.1457   34.072   4.1457  ?   ?       ?      ? 
1 1 1   11   30    7 o   23.197   5.0160   23.197   5.0160  ?   ?       ?      ? 
1 1 1   11   30    8 o   13.147   5.3703   13.147   5.3703  ?   ?       ?      ? 
1 1 1   11   30    9 o   9.5916   4.3382   9.5916   4.3382  ?   ?       ?      ? 
1 1 1   11   30   10 o   14.692   5.7077   14.692   5.7077  ?   ?       ?      ? 
1 1 1   11   30   11 o   14.696   5.6992   14.696   5.6992  ?   ?       ?      ? 
1 1 1   11   30   12 o   25.764   4.2157   25.764   4.2157  ?   ?       ?      ? 
1 1 1   11   30   13 o   20.243   5.8735   20.243   5.8735  ?   ?       ?      ? 
1 1 1   11   30   14 o   19.884   4.2303   17.966   5.4759   21.801   6.4494 -3.835384 8.460546 
1 1 1   11   30   15 o   17.330   4.2613   17.650   5.9783   17.010   6.0741 0.6401043 8.522582 
1 1 1   11   30   16 o   34.704   3.3234   39.748   3.5807   29.659   5.6000 10.08958 6.646898 
1 1 1   11   30   17 o   15.566   4.1467   15.851   5.8585   15.280   5.8700 0.5708990 8.293310 
1 1 1   11   30   18 o   14.141   4.0906   17.028   6.2947   11.255   5.2258 5.773222 8.181161 
1 1 1   11   30   19 f   31.920   3.6092   28.545   5.3050   35.295   4.8951 -6.750238 7.218370 
1 1 1   11   30   20 o   39.249   3.1038   42.683   3.8242   35.815   4.8898 6.868061 6.207668 
1 1 1   11   30   21 o   31.516   3.8109   28.348   5.5452   34.684   5.2289 -6.336700 7.621737 
1 1 1   11   30   22 o   13.336   4.2141   14.334   6.3439   12.339   5.5489 1.995505 8.428282 
1 1 1   11   31    0 o   16.636   4.4267   15.487   5.3646   17.785   7.0431 -2.297104 8.853486 
1 1 1   11   31    1 o   14.790   6.3144   14.790   6.3144  ?   ?       ?      ? 
1 1 1   11   31    2 o   19.294   5.8515   19.294   5.8515  ?   ?       ?      ? 
1 1 1   11   31    3 o   16.919   5.8908   16.919   5.8908  ?   ?       ?      ? 
1 1 1   11   31    4 o   27.130   5.2297   27.130   5.2297  ?   ?       ?      ? 
1 1 1   11   31    5 o   30.265   4.5833   30.265   4.5833  ?   ?       ?      ? 
1 1 1   11   31    6 o   29.091   4.8169   29.091   4.8169  ?   ?       ?      ? 
1 1 1   11   31    7 o   16.100   5.0825   16.100   5.0825  ?   ?       ?      ? 
1 1 1   11   31    8 o   17.668   5.9781   17.668   5.9781  ?   ?       ?      ? 
1 1 1   11   31    9 f   16.160   5.7188   16.160   5.7188  ?   ?       ?      ? 
1 1 1   11   31   10 f   10.507   4.6384   10.507   4.6384  ?   ?       ?      ? 
1 1 1   11   31   11 o   12.533   5.3852   12.533   5.3852  ?   ?       ?      ? 
1 1 1   11   31   12 o   28.812   4.6799   28.812   4.6799  ?   ?       ?      ? 
1 1 1   11   31   13 o   16.288   5.9924   16.288   5.9924  ?   ?       ?      ? 
1 1 1   11   31   14 f   22.045   5.9067   22.045   5.9067  ?   ?       ?      ? 
1 1 1   11   31   15 o   12.211   3.7908   12.004   5.3126   12.419   5.4090 -0.4146566 7.581597 
1 1 1   11   31   16 o   14.164   3.8862   10.469   4.7371   17.860   6.1621 -7.391730 7.772487 
1 1 1   11   31   17 o   25.968   4.1691   28.280   5.3718   23.657   6.3773 4.623110 8.338202 
1 1 1   11   31   18 o   20.914   4.4299   22.010   6.0883   19.818   6.4367 2.192402 8.859891 
1 1 1   11   31   19 o   20.647   4.4575   24.385   6.0709   16.909   6.5284 7.475542 8.914910 
1 1 1   11   31   20 o   25.546   3.9477   27.472   4.2949   23.620   6.6250 3.851110 7.895377 
1 1 1   11   32    4 o   19.105   6.0378   19.105   6.0378  ?   ?       ?      ? 
1 1 1   11   32    5 o   34.673   4.1343   34.673   4.1343  ?   ?       ?      ? 
1 1 1   11   32    6 o   16.363   5.4514   16.363   5.4514  ?   ?       ?      ? 
1 1 1   11   32    7 o   33.110   4.5109   33.110   4.5109  ?   ?       ?      ? 
1 1 1   11   32    8 o   17.271   6.1128   17.271   6.1128  ?   ?       ?      ? 
1 1 1   11   32    9 o   10.311   4.5295   10.311   4.5295  ?   ?       ?      ? 
1 1 1   11   32   10 o   17.752   5.7704   17.752   5.7704  ?   ?       ?      ? 
1 1 1   11   32   11 o   29.294   3.8139   29.294   3.8139  ?   ?       ?      ? 
1 1 1   11   32   12 o   17.914   6.0876   17.914   6.0876  ?   ?       ?      ? 
1 1 1   11   32   13 o   20.398   5.4285   20.398   5.4285  ?   ?       ?      ? 
1 1 1   11   32   14 o   14.326   5.7257   14.326   5.7257  ?   ?       ?      ? 
1 1 1   11   32   15 o   14.004   5.2617   14.004   5.2617  ?   ?       ?      ? 
1 1 1   11   32   16 o   13.134   5.5660   13.134   5.5660  ?   ?       ?      ? 
1 1 1   12  -21    0 o   15.038   4.7910   16.027   6.8276   14.049   6.7229 1.978696 9.581944 
1 1 1   12  -21    1 o   14.716   4.5864   13.014   5.3029   16.418   7.4846 -3.403975 9.172832 
1 1 1   12  -20    0 o   15.039   4.6233   14.763   6.5399   15.314   6.5368 -0.5516233 9.246655 
1 1 1   12  -20    1 o   15.982   4.5604   16.486   5.6733   15.477   7.1415 1.009497 9.120710 
1 1 1   12  -20    2 o   15.297   4.7490   13.910   6.3526   16.685   7.0610 -2.774407 9.498033 
1 1 1   12  -20    3 o   26.094   5.5337   31.314   7.0317   20.875   8.5463 10.43850 11.06730 
1 1 1   12  -20    4 o   31.774   6.0341   33.470   7.5140   30.078   9.4435 3.392540 12.06812 
1 1 1   12  -20    5 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -19    0 o   26.109   4.9793   27.225   7.2525   24.993   6.8247 2.231884 9.958658 
1 1 1   12  -19    1 o   18.406   5.3055   18.885   7.2679   17.928   7.7312 0.9577179 10.61104 
1 1 1   12  -19    2 o   21.728   5.1369   25.218   7.5808   18.237   6.9342 6.980579 10.27378 
1 1 1   12  -19    3 o   31.825   5.1405   33.164   7.3295   30.486   7.2095 2.677422 10.28091 
1 1 1   12  -19    4 o   32.537   5.0835   31.210   4.4646   33.864   9.1343 -2.653534 10.16703 
1 1 1   12  -19    5 o   15.656   4.3126   16.773   5.8082   14.539   6.3765 2.234567 8.625222 
1 1 1   12  -19    6 o   16.176   4.7901   15.132   5.5475   17.220   7.8107 -2.087353 9.580268 
1 1 1   12  -19    7 o   20.004   4.8070   17.580   6.1745   22.428   7.3692 -4.847197 9.614080 
1 1 1   12  -18    0 o   18.811   4.1983   21.885   5.4539   15.738   6.3842 6.146816 8.396547 
1 1 1   12  -18    1 o   45.569   4.1059   41.604   5.4592   49.535   6.1343 -7.930859 8.211772 
1 1 1   12  -18    2 o   22.918   5.2930   14.624   6.5199   31.212   8.3400 -16.58861 10.58610 
1 1 1   12  -18    3 o   13.487   4.0784   13.243   5.4004   13.731   6.1131 -0.4883890 8.156816 
1 1 1   12  -18    4 o   16.462   4.8786   13.326   5.4256   19.599   8.1095 -6.273100 9.757130 
1 1 1   12  -18    5 o   31.371   4.9420   36.134   6.6016   26.607   7.3560 9.527426 9.883927 
1 1 1   12  -18    6 o   17.875   5.4287   15.799   6.8695   19.951   8.4080 -4.152608 10.85747 
1 1 1   12  -18    7 o   17.441   4.9975   19.313   7.4939   15.568   6.6137 3.744898 9.994955 
1 1 1   12  -18    8 o   25.618   6.1537   21.065   7.7821   30.171   9.5346 -9.105730 12.30731 
1 1 1   12  -18    9 o   12.800   4.2589   13.576   6.3309   12.025   5.6984 1.550958 8.517747 
1 1 1   12  -18   10 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -17    0 o   57.647   3.5041   55.810   3.5815   59.485   6.0238 -3.674892 7.008102 
1 1 1   12  -17    1 o   46.174   3.3207   46.684   5.0336   45.665   4.3325 1.018963 6.641356 
1 1 1   12  -17    2 o   51.945   4.1249   51.557   5.1919   52.333   6.4113 -0.7755699 8.249847 
1 1 1   12  -17    3 o   56.413   2.7836   57.665   3.2660   55.161   4.5085 2.504139 5.567160 
1 1 1   12  -17    4 o   67.203   4.4141   68.718   5.2759   65.687   7.0782 3.030060 8.828124 
1 1 1   12  -17    5 o   28.608   4.9660   27.727   7.2749   29.489   6.7618 -1.761887 9.932049 
1 1 1   12  -17    6 o   30.952   5.7707   29.068   7.5295   32.837   8.7472 -3.769518 11.54149 
1 1 1   12  -17    7 o   14.235   4.1839   13.645   5.2799   14.826   6.4917 -1.181267 8.367777 
1 1 1   12  -17    8 o   19.791   5.2819   18.284   5.9528   21.297   8.7268 -3.012800 10.56375 
1 1 1   12  -17    9 o   16.737   4.5285   12.541   5.2224   20.933   7.3996 -8.391564 9.056936 
1 1 1   12  -17   10 f   13.665   4.6503   11.325   5.5067   16.004   7.4951 -4.679165 9.300557 
1 1 1   12  -17   11 o   14.542   4.5785   13.904   6.3700   15.180   6.5783 -1.275759 9.156960 
1 1 1   12  -17   12 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -16    0 o   29.709   4.5874   31.795   3.7464   27.623   8.3751 4.172832 9.174855 
1 1 1   12  -16    1 o   43.136   3.3242   41.890   5.0482   44.383   4.3262 -2.493202 6.648375 
1 1 1   12  -16    2 o   20.768   4.0478   24.529   4.6937   17.008   6.5960 7.521269 8.095534 
1 1 1   12  -16    3 o   43.959   4.0834   42.387   5.2143   45.532   6.2856 -3.145329 8.166875 
1 1 1   12  -16    4 o   25.441   4.8738   30.314   6.8570   20.567   6.9280 9.746204 9.747581 
1 1 1   12  -16    5 o   26.567   5.0141   24.598   5.1751   28.535   8.5897 -3.937584 10.02816 
1 1 1   12  -16    6 o   35.494   4.3887   36.577   5.8256   34.410   6.5654 2.167274 8.777383 
1 1 1   12  -16    7 o   19.753   5.6023   17.463   7.0989   22.043   8.6689 -4.579683 11.20465 
1 1 1   12  -16    8 o   22.709   5.1842   20.789   7.3970   24.630   7.2656 -3.840916 10.36844 
1 1 1   12  -16    9 o   17.902   4.9354   20.840   7.3966   14.965   6.5364 5.874939 9.870874 
1 1 1   12  -16   10 o   18.663   5.1203   16.583   6.9988   20.742   7.4757 -4.159853 10.24052 
1 1 1   12  -16   11 o   15.487   4.7310   15.518   6.7675   15.456   6.6128 0.6111145E-01 9.461933 
1 1 1   12  -16   12 o   15.290   4.9143   9.4410   4.4359   21.140   8.7706 -11.69882 9.828526 
1 1 1   12  -16   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -16   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -15    0 f   26.830   5.2631   23.611   7.2008   30.049   7.6777 -6.437576 10.52614 
1 1 1   12  -15    1 o   51.493   3.7278   48.314   5.2461   54.673   5.2975 -6.359062 7.455562 
1 1 1   12  -15    2 o   17.179   4.6160   18.060   6.9915   16.298   6.0290 1.762083 9.231973 
1 1 1   12  -15    3 o   26.813   5.3793   29.876   6.9224   23.751   8.2356 6.124636 10.75853 
1 1 1   12  -15    4 o   27.618   3.5254   26.948   4.3012   28.287   5.5869 -1.339815 7.050776 
1 1 1   12  -15    5 o   20.111   5.4829   19.806   7.3392   20.417   8.1477 -0.6109886 10.96579 
1 1 1   12  -15    6 o   17.939   4.7598   15.935   6.7708   19.943   6.6918 -4.007542 9.519608 
1 1 1   12  -15    7 o   23.305   5.2659   21.682   5.7073   24.929   8.8512 -3.246498 10.53172 
1 1 1   12  -15    8 o   48.543   3.0073   49.003   3.3096   48.083   5.0221 0.9202614 6.014593 
1 1 1   12  -15    9 f   20.086   5.3490   14.614   5.7767   25.558   9.0044 -10.94357 10.69810 
1 1 1   12  -15   10 o   29.497   4.2393   32.610   3.9226   26.385   7.5166 6.225187 8.478564 
1 1 1   12  -15   11 f   40.426   4.2477   35.492   4.1547   45.359   7.4102 -9.867115 8.495410 
1 1 1   12  -15   12 f   20.065   5.1753   17.301   7.1626   22.830   7.4720 -5.528662 10.35057 
1 1 1   12  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -15   14 o   14.664   4.3107   15.360   5.7190   13.968   6.4514 1.392757 8.621328 
1 1 1   12  -15   15 o   22.450   5.6665   21.197   7.9908   23.703   8.0366 -2.506557 11.33308 
1 1 1   12  -14    0 o   28.697   3.2461   24.445   5.0043   32.950   4.1360 -8.505014 6.492198 
1 1 1   12  -14    1 o   53.003   2.1562   50.633   3.1466   55.374   2.9488 -4.740765 4.312346 
1 1 1   12  -14    2 o   51.100   2.4930   49.754   3.2516   52.446   3.7799 -2.692192 4.986002 
1 1 1   12  -14    3 o   26.903   4.4777   25.775   4.2428   28.030   7.8867 -2.254934 8.955467 
1 1 1   12  -14    4 o   53.204   3.5468   51.044   4.7831   55.365   5.2385 -4.320431 7.093695 
1 1 1   12  -14    5 o   35.325   3.2275   35.934   3.6483   34.715   5.3250 1.219334 6.454943 
1 1 1   12  -14    6 f   27.989   5.4308   30.384   6.7225   25.594   8.5313 4.790054 10.86163 
1 1 1   12  -14    7 o   17.851   4.8791   17.848   7.0336   17.854   6.7639 -0.5891800E-02 9.758130 
1 1 1   12  -14    8 o   24.620   5.7592   19.851   7.3135   29.389   8.8987 -9.537409 11.51843 
1 1 1   12  -14    9 f   15.893   4.7165   14.433   6.4150   17.353   6.9160 -2.919293 9.433051 
1 1 1   12  -14   10 o   39.598   4.9542   37.720   5.7393   41.476   8.0770 -3.755882 9.908451 
1 1 1   12  -14   11 o   16.091   4.7635   18.588   7.3082   13.594   6.1118 4.994221 9.526992 
1 1 1   12  -14   12 o   27.212   5.9770   25.818   7.6818   28.605   9.1590 -2.786434 11.95397 
1 1 1   12  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -14   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -14   15 o   15.389   4.8374   17.789   7.5219   12.988   6.0846 4.800261 9.674803 
1 1 1   12  -14   16 o   14.507   4.4952   12.139   5.2929   16.876   7.2671 -4.737022 8.990331 
1 1 1   12  -14   17 o   14.699   4.8027   14.215   6.6578   15.183   6.9238 -0.9682989 9.605490 
1 1 1   12  -13    0 o   61.995   2.3421   60.908   3.1098   63.083   3.5029 -2.175537 4.684114 
1 1 1   12  -13    1 f   63.736   2.3386   64.437   3.3777   63.034   3.2352 1.403225 4.677155 
1 1 1   12  -13    2 o   45.780   2.2304   47.590   3.1624   43.969   3.1461 3.621452 4.460793 
1 1 1   12  -13    3 o   48.367   2.4355   45.502   3.2480   51.232   3.6301 -5.729641 4.871053 
1 1 1   12  -13    4 o   64.209   2.3934   63.649   3.4795   64.770   3.2872 -1.120869 4.786719 
1 1 1   12  -13    5 o   52.471   2.3143   57.682   3.1873   47.260   3.3564 10.42175 4.628620 
1 1 1   12  -13    6 o   73.441   3.2564   74.419   5.2084   72.463   3.9100 1.955910 6.512700 
1 1 1   12  -13    7 o   21.366   5.1661   19.936   5.7475   22.795   8.5862 -2.858528 10.33227 
1 1 1   12  -13    8 o   29.724   3.6265   25.891   5.0775   33.557   5.1793 -7.666000 7.253036 
1 1 1   12  -13    9 o   91.875   5.1810   90.292   6.8611   93.459   7.7649 -3.167908 10.36190 
1 1 1   12  -13   10 o   16.684   4.9217   15.217   6.7160   18.151   7.1965 -2.934332 9.843485 
1 1 1   12  -13   11 o   33.057   5.3395   27.231   7.7975   38.884   7.2967 -11.65350 10.67909 
1 1 1   12  -13   12 o   14.085   4.2450   13.665   5.7055   14.505   6.2871 -0.8406725 8.489989 
1 1 1   12  -13   13 o   26.581   5.3308   24.309   5.5365   28.853   9.1113 -4.544384 10.66155 
1 1 1   12  -13   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -13   15 o   16.569   5.0102   15.189   6.9249   17.949   7.2425 -2.760407 10.02040 
1 1 1   12  -13   16 o   12.670   4.0661   10.728   4.9037   14.611   6.4874 -3.883391 8.132216 
1 1 1   12  -13   17 o   19.630   5.5435   19.728   7.9508   19.532   7.7268 0.1957054 11.08692 
1 1 1   12  -13   18 o   13.729   4.2693   14.004   5.7773   13.454   6.2874 0.5506744 8.538675 
1 1 1   12  -12    0 o   66.905   2.3508   66.578   3.5239   67.232   3.1124 -0.6539307 4.701588 
1 1 1   12  -12    1 o   87.418   2.9228   85.960   4.1484   88.875   4.1186 -2.914970 5.845665 
1 1 1   12  -12    2 o   74.852   2.4858   72.595   3.6139   77.109   3.4140 -4.514206 4.971518 
1 1 1   12  -12    3 o   52.092   2.4445   50.843   3.7532   53.340   3.1328 -2.497154 4.888913 
1 1 1   12  -12    4 o   21.893   4.1098   24.143   5.3178   19.643   6.2676 4.499580 8.219584 
1 1 1   12  -12    5 o   65.920   2.7235   62.802   4.0122   69.038   3.6841 -6.236401 5.447020 
1 1 1   12  -12    6 o   44.809   2.6747   46.800   3.3708   42.817   4.1539 3.982826 5.349470 
1 1 1   12  -12    7 o   42.692   2.7708   40.694   3.6305   44.690   4.1866 -3.995678 5.541509 
1 1 1   12  -12    8 o   50.637   3.5628   49.021   3.2411   52.253   6.3458 -3.231995 7.125598 
1 1 1   12  -12    9 o   45.922   2.9638   47.826   3.5698   44.019   4.7322 3.806042 5.927695 
1 1 1   12  -12   10 f   16.321   4.3283   17.883   6.0564   14.760   6.1851 3.122419 8.656537 
1 1 1   12  -12   11 o   60.564   2.7707   62.164   3.5355   58.965   4.2670 3.198681 5.541412 
1 1 1   12  -12   12 o   31.778   3.8402   32.543   4.1466   31.013   6.4649 1.530083 7.680422 
1 1 1   12  -12   13 f   41.484   4.0248   40.730   6.1853   42.237   5.1515 -1.506840 8.049587 
1 1 1   12  -12   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -12   15 o   24.514   4.6289   21.556   5.7711   27.472   7.2388 -5.915752 9.257713 
1 1 1   12  -12   16 o   24.042   4.9951   33.989   7.6716   14.095   6.3992 19.89432 9.990156 
1 1 1   12  -12   17 o   22.793   5.7792   21.085   8.1699   24.501   8.1760 -3.415859 11.55831 
1 1 1   12  -12   18 o   22.105   4.8041   25.839   6.0192   18.371   7.4891 7.468534 9.608163 
1 1 1   12  -12   19 o   18.536   5.3736   22.583   8.4264   14.489   6.6707 8.094174 10.74714 
1 1 1   12  -12   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -11    0 o   47.610   2.2669   47.296   3.3521   47.925   3.0526 -0.6295547 4.533764 
1 1 1   12  -11    1 o   87.376   2.9104   87.778   4.5369   86.973   3.6467 0.8049622 5.820817 
1 1 1   12  -11    2 o   98.823   3.5838  100.184   5.1296   97.462   5.0062 2.721794 7.167580 
1 1 1   12  -11    3 o   67.800   2.5431   67.856   3.5883   67.744   3.6045 0.1116562 5.086107 
1 1 1   12  -11    4 o   72.672   2.8018   72.861   3.8498   72.482   4.0719 0.3792191 5.603660 
1 1 1   12  -11    5 o   96.239   3.2601   97.246   4.5533   95.231   4.6670 2.014641 6.520253 
1 1 1   12  -11    6 o   73.465   3.0584   71.044   4.5832   75.885   4.0508 -4.841614 6.116749 
1 1 1   12  -11    7 f   33.332   2.7243   34.570   3.9268   32.095   3.7773 2.475060 5.448607 
1 1 1   12  -11    8 o   40.389   3.5451   50.798   3.3123   29.980   6.2690 20.81827 7.090240 
1 1 1   12  -11    9 o   28.279   3.4899   29.893   3.8749   26.665   5.8053 3.227880 6.979700 
1 1 1   12  -11   10 o   30.099   4.6803   31.637   3.8955   28.560   8.5116 3.076965 9.360683 
1 1 1   12  -11   11 o   34.997   3.3292   35.808   4.0536   34.186   5.2822 1.621906 6.658346 
1 1 1   12  -11   12 o   53.328   4.1761   48.027   5.6315   58.629   6.1681 -10.60249 8.352139 
1 1 1   12  -11   13 o   28.330   5.1501   27.306   7.6959   29.354   6.8459 -2.047974 10.30015 
1 1 1   12  -11   14 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -11   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -11   16 o   47.618   3.9566   48.822   5.6644   46.415   5.5256 2.407112 7.913131 
1 1 1   12  -11   17 o   45.732   5.1397   42.699   5.4118   48.765   8.7395 -6.066795 10.27941 
1 1 1   12  -11   18 o   26.938   5.6392   23.289   8.3682   30.586   7.5615 -7.296640 11.27838 
1 1 1   12  -11   19 o   30.225   4.4216   42.140   4.1190   18.311   7.8254 23.82885 8.843218 
1 1 1   12  -11   20 o   23.799   6.5012   19.664   8.0812   27.933   10.186 -8.268610 13.00235 
1 1 1   12  -11   21 o   19.413   5.0947   23.127   7.2635   15.699   7.1460 7.427407 10.18937 
1 1 1   12  -10    0 o  119.464   3.5440  119.410   4.9142  119.517   5.1080 -0.1072159 7.088098 
1 1 1   12  -10    1 f   66.750   2.5074   66.018   3.2294   67.481   3.8364 -1.463020 5.014727 
1 1 1   12  -10    2 o   44.344   2.3201   44.217   3.2345   44.472   3.3271 -0.2554512 4.640258 
1 1 1   12  -10    3 o   41.858   2.4142   37.786   3.6808   45.931   3.1251 -8.144089 4.828475 
1 1 1   12  -10    4 o   76.749   2.8349   75.707   4.2174   77.791   3.7894 -2.083771 5.669733 
1 1 1   12  -10    5 o   53.452   2.3850   54.540   3.1789   52.364   3.5565 2.176373 4.770098 
1 1 1   12  -10    6 o   46.221   2.6478   44.962   3.6266   47.480   3.8589 -2.518372 5.295617 
1 1 1   12  -10    7 o   79.919   2.9107   78.968   3.9586   80.870   4.2684 -1.902565 5.821452 
1 1 1   12  -10    8 o   70.270   2.7140   70.782   3.5201   69.758   4.1318 1.023743 5.427977 
1 1 1   12  -10    9 o  102.353   3.6650   99.686   5.0559  105.020   5.3073 -5.334038 7.330051 
1 1 1   12  -10   10 o   60.255   3.2166   70.081   4.1801   50.429   4.8902 19.65233 6.433255 
1 1 1   12  -10   11 o   15.722   4.3615   12.326   5.2358   19.117   6.9768 -6.791183 8.722956 
1 1 1   12  -10   12 o   15.011   4.6183   15.309   6.7922   14.713   6.2596 0.5961456 9.236671 
1 1 1   12  -10   13 o   47.957   3.6156   47.495   5.4464   48.419   4.7567 -0.9245872 7.231149 
1 1 1   12  -10   14 o   45.451   5.9242   45.451   5.9242  ?   ?       ?      ? 
1 1 1   12  -10   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12  -10   16 o   17.428   5.0291   15.451   7.0067   19.405   7.2161 -3.953609 10.05816 
1 1 1   12  -10   17 o   19.666   4.5285   22.954   6.0152   16.377   6.7709 6.576757 9.056954 
1 1 1   12  -10   18 o   39.632   4.9880   37.403   7.6291   41.861   6.4278 -4.458122 9.976007 
1 1 1   12  -10   19 o   12.813   4.1448   10.746   5.0269   14.879   6.5916 -4.132735 8.289681 
1 1 1   12  -10   20 o   20.677   5.6348   23.760   8.5034   17.595   7.3956 6.165297 11.26954 
1 1 1   12  -10   21 o   15.449   4.5991   14.895   5.9166   16.003   7.0428 -1.108841 9.198204 
1 1 1   12  -10   22 o   12.829   4.2107   12.884   5.8105   12.774   6.0957 0.1102676 8.421357 
1 1 1   12   -9    0 o   39.719   2.1165   39.257   2.8624   40.182   3.1186 -0.9248009 4.233077 
1 1 1   12   -9    1 o   14.754   3.6495   15.814   4.9633   13.693   5.3517 2.121780 7.298944 
1 1 1   12   -9    2 o  104.939   3.4413  105.272   5.1265  104.607   4.5922 0.6657867 6.882533 
1 1 1   12   -9    3 o  129.265   4.1747  127.922   6.0580  130.608   5.7456 -2.686768 8.349334 
1 1 1   12   -9    4 o   60.989   2.4630   63.845   3.5514   58.132   3.4137 5.712872 4.926048 
1 1 1   12   -9    5 o   52.787   2.3889   51.964   3.4035   53.609   3.3533 -1.644211 4.777896 
1 1 1   12   -9    6 o   89.984   3.2771   89.657   4.7264   90.311   4.5409 -0.6543579 6.554296 
1 1 1   12   -9    7 o  165.427   5.6287  169.272   7.8610  161.582   8.0580 7.689880 11.25733 
1 1 1   12   -9    8 o   92.716   3.0736   89.589   4.1262   95.843   4.5567 -6.254021 6.147253 
1 1 1   12   -9    9 o  134.900   4.9385  131.862   6.9191  137.939   7.0485 -6.076569 9.877003 
1 1 1   12   -9   10 f   32.288   3.7679   40.133   3.9226   24.444   6.4344 15.68880 7.535802 
1 1 1   12   -9   11 o   47.182   2.6427   45.983   3.4713   48.381   3.9858 -2.398056 5.285472 
1 1 1   12   -9   12 o   57.039   3.7740   77.036   4.3895   37.042   6.1404 39.99406 7.547964 
1 1 1   12   -9   13 o   31.518   4.7552   30.891   7.4167   32.144   5.9531 -1.252668 9.510368 
1 1 1   12   -9   14 o   30.320   4.9443   35.411   6.9842   25.230   7.0004 10.18093 9.888618 
1 1 1   12   -9   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -9   16 o   18.043   5.1670   16.249   7.1742   19.838   7.4379 -3.588892 10.33402 
1 1 1   12   -9   17 o   21.016   5.3056   27.462   8.2449   14.571   6.6799 12.89108 10.61127 
1 1 1   12   -9   18 o   34.896   5.1582   33.994   7.9519   35.798   6.5724 -1.803970 10.31642 
1 1 1   12   -9   19 o   45.352   3.4689   45.085   4.1144   45.620   5.5862 -0.5352592 6.937874 
1 1 1   12   -9   20 o   19.841   5.4617   24.415   8.5714   15.266   6.7714 9.148921 10.92338 
1 1 1   12   -9   21 o   20.540   5.1497   20.495   6.2479   20.585   8.1878 -0.9023666E-01 10.29932 
1 1 1   12   -9   22 o   24.670   4.9103   28.567   5.6250   20.772   8.0501 7.794708 9.820661 
1 1 1   12   -9   23 o   19.651   5.6636   22.770   8.7008   16.532   7.2528 6.238533 11.32729 
1 1 1   12   -8    0 o  119.532   3.5245  121.428   4.9683  117.636   5.0005 3.792160 7.049026 
1 1 1   12   -8    1 o  105.238   3.4067  106.033   5.1139  104.443   4.5022 1.590652 6.813420 
1 1 1   12   -8    2 o  126.529   3.8307  126.349   5.6926  126.708   5.1276 -0.3590393 7.661465 
1 1 1   12   -8    3 o   99.475   3.1753   96.275   4.7426  102.674   4.2236 -6.399567 6.350663 
1 1 1   12   -8    4 o   15.505   3.8535   16.880   5.8112   14.129   5.0623 2.751517 7.706990 
1 1 1   12   -8    5 o   46.649   2.4509   46.737   3.3162   46.561   3.6098 0.1754036 4.901854 
1 1 1   12   -8    6 o  122.789   4.8660  113.462   8.2014  132.117   5.2390 -18.65456 9.731962 
1 1 1   12   -8    7 o   31.855   3.3589   28.961   4.7565   34.749   4.7438 -5.788294 6.717788 
1 1 1   12   -8    8 o   37.074   2.9612   38.867   3.8474   35.281   4.5025 3.585968 5.922454 
1 1 1   12   -8    9 o   35.890   2.8314   36.771   3.4280   35.008   4.5074 1.762955 5.662845 
1 1 1   12   -8   10 o   33.370   3.5052   51.532   3.2204   15.208   6.2270 36.32394 7.010435 
1 1 1   12   -8   11 o  107.436   3.7303  105.337   5.2970  109.535   5.2538 -4.198463 7.460565 
1 1 1   12   -8   12 o   37.772   2.8982   36.192   4.1520   39.351   4.0446 -3.158794 5.796369 
1 1 1   12   -8   13 o   46.658   2.9998   41.554   4.3313   51.761   4.1516 -10.20767 5.999650 
1 1 1   12   -8   14 o   39.194   4.7918   54.124   5.4446   24.265   7.8869 29.85878 9.583641 
1 1 1   12   -8   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -8   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -8   17 o   20.710   5.5003   20.933   8.0523   20.487   7.4950 0.4458103 11.00062 
1 1 1   12   -8   18 f   38.499   3.3208   35.411   4.4191   41.586   4.9582 -6.174961 6.641638 
1 1 1   12   -8   19 o   22.564   4.8963   23.890   6.1873   21.238   7.5902 2.652353 9.792568 
1 1 1   12   -8   20 o   22.864   6.2560   21.330   8.2135   24.398   9.4388 -3.068003 12.51210 
1 1 1   12   -8   21 o   24.692   4.9305   28.832   5.6224   20.552   8.1012 8.279688 9.861073 
1 1 1   12   -8   22 o   27.069   5.1143   26.324   6.2693   27.814   8.0822 -1.490479 10.22870 
1 1 1   12   -8   23 o   13.566   4.5450   13.578   6.5220   13.553   6.3319 0.2550507E-01 9.090082 
1 1 1   12   -8   24 o   17.062   5.3306   20.061   8.3087   14.063   6.6803 5.997884 10.66124 
1 1 1   12   -7    0 o  153.814   4.5226  148.602   6.9207  159.026   5.8239 -10.42400 9.045154 
1 1 1   12   -7    1 o   68.156   2.2850   69.144   3.2427   67.168   3.2201 1.976479 4.569932 
1 1 1   12   -7    2 o   57.506   2.4135   57.299   3.3792   57.712   3.4469 -0.4134636 4.827020 
1 1 1   12   -7    3 o   84.040   2.8047   82.934   3.6588   85.146   4.2519 -2.211922 5.609418 
1 1 1   12   -7    4 o   76.414   2.6675   76.285   3.8441   76.544   3.6994 -0.2586517 5.335091 
1 1 1   12   -7    5 o   89.971   2.8341   92.822   3.8502   87.119   4.1599 5.703415 5.668192 
1 1 1   12   -7    6 o  130.184   4.1290  129.178   6.0354  131.189   5.6364 -2.011444 8.258025 
1 1 1   12   -7    7 o   74.301   2.5559   73.925   3.5498   74.677   3.6782 -0.7523804 5.111719 
1 1 1   12   -7    8 o   97.050   3.6530   97.162   5.4820   96.938   4.8298 0.2238388 7.306098 
1 1 1   12   -7    9 o   18.286   4.2256   18.729   5.8360   17.844   6.1127 0.8853893 8.451248 
1 1 1   12   -7   10 o   27.381   3.7963   22.370   6.1031   32.393   4.5166 -10.02331 7.592554 
1 1 1   12   -7   11 o   55.523   2.8913   57.338   3.7629   53.708   4.3908 3.630066 5.782629 
1 1 1   12   -7   12 o   69.394   2.9384   65.913   3.9906   72.876   4.3142 -6.963158 5.876775 
1 1 1   12   -7   13 o   44.292   3.2802   45.647   3.9480   42.936   5.2395 2.711308 6.560442 
1 1 1   12   -7   14 o   90.702   3.5685   88.716   4.8003   92.687   5.2814 -3.971771 7.136930 
1 1 1   12   -7   15 o   66.110   3.9826   66.110   3.9826  ?   ?       ?      ? 
1 1 1   12   -7   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -7   17 o   31.905   5.2669   31.767   7.8396   32.042   7.0358 -0.2753944 10.53384 
1 1 1   12   -7   18 o   35.398   3.9523   35.412   4.4575   35.385   6.5279 0.2679443E-01 7.904557 
1 1 1   12   -7   19 o   27.068   4.8174   39.355   7.0796   14.781   6.5353 24.57476 9.634853 
1 1 1   12   -7   20 o   37.652   4.8569   42.548   6.6311   32.756   7.0982 9.792782 9.713748 
1 1 1   12   -7   21 o   30.404   4.6466   31.722   5.1615   29.086   7.7280 2.635593 9.293180 
1 1 1   12   -7   22 o   20.233   4.6066   23.814   5.8994   16.653   7.0766 7.161163 9.213106 
1 1 1   12   -7   23 o   20.926   5.6121   26.516   8.7990   15.336   6.9686 11.17977 11.22427 
1 1 1   12   -7   24 o   21.252   5.6971   25.033   8.8632   17.471   7.1602 7.562283 11.39410 
1 1 1   12   -7   25 o   16.663   5.2264   16.863   7.5839   16.463   7.1934 0.4006844 10.45282 
1 1 1   12   -6    0 o  145.641   4.3904  143.760   6.0246  147.522   6.3881 -3.762405 8.780828 
1 1 1   12   -6    1 o  184.497   5.7483  186.373   7.9497  182.622   8.3051 3.751083 11.49669 
1 1 1   12   -6    2 o  129.652   3.6681  126.555   5.3330  132.749   5.0379 -6.193504 7.336295 
1 1 1   12   -6    3 o  126.400   3.3975  126.557   5.0019  126.243   4.5994 0.3139877 6.795081 
1 1 1   12   -6    4 f  156.699   4.5138  156.386   6.6952  157.011   6.0558 -0.6251831 9.027657 
1 1 1   12   -6    5 f   45.435   2.4097   45.227   2.9382   45.644   3.8202 -0.4171295 4.819449 
1 1 1   12   -6    6 o  228.288   7.6753  231.125   10.502  225.451   11.196 5.673615 15.35063 
1 1 1   12   -6    7 o  255.113   8.3652  266.386   11.975  243.840   11.683 22.54512 16.73047 
1 1 1   12   -6    8 o   95.362   3.2568   92.422   4.8001   98.301   4.4028 -5.878990 6.513525 
1 1 1   12   -6    9 o   53.179   2.6590   53.286   3.4129   53.072   4.0783 0.2139702 5.317914 
1 1 1   12   -6   10 o  112.451   3.9891  114.620   5.2828  110.282   5.9786 4.337807 7.978223 
1 1 1   12   -6   11 o  145.523   4.7135  138.973   6.4700  152.074   6.8562 -13.10054 9.427010 
1 1 1   12   -6   12 o   85.893   3.2927   86.423   3.9091   85.364   5.2998 1.059448 6.585476 
1 1 1   12   -6   13 o   82.617   4.4087   82.617   4.4087  ?   ?       ?      ? 
1 1 1   12   -6   14 o   67.588   2.8517   65.239   3.7007   69.938   4.3399 -4.699379 5.703474 
1 1 1   12   -6   15 o   30.679   3.1669   44.875   3.6157   16.484   5.2003 28.39053 6.333755 
1 1 1   12   -6   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -6   17 o   17.451   4.6314   15.220   5.8389   19.682   7.1908 -4.462012 9.262794 
1 1 1   12   -6   18 o   41.467   4.7052   63.169   5.5272   19.765   7.6163 43.40414 9.410490 
1 1 1   12   -6   19 o   53.659   3.8014   50.791   5.9105   56.527   4.7822 -5.736687 7.602861 
1 1 1   12   -6   20 o   48.183   3.2893   47.854   3.9802   48.512   5.2378 -0.6584816 6.578506 
1 1 1   12   -6   21 o   47.271   3.3401   48.084   3.9494   46.458   5.3876 1.626808 6.680176 
1 1 1   12   -6   22 o   28.920   4.8742   41.859   6.7246   15.980   7.0576 25.87972 9.748323 
1 1 1   12   -6   23 f   22.083   5.5131   26.363   8.6485   17.804   6.8397 8.558382 11.02628 
1 1 1   12   -6   24 o   27.490   5.8007   33.340   8.6505   21.640   7.7305 11.69942 11.60137 
1 1 1   12   -6   25 o   22.134   5.7937   26.911   8.9810   17.357   7.3220 9.553104 11.58748 
1 1 1   12   -6   26 o   26.537   6.4760   29.300   9.3451   23.773   8.9679 5.527246 12.95203 
1 1 1   12   -5    0 o   69.855   2.2847   70.561   3.5732   69.148   2.8482 1.413437 4.569466 
1 1 1   12   -5    1 o  130.579   4.3863  137.393   5.8846  123.766   6.5061 13.62647 8.772605 
1 1 1   12   -5    2 o  156.790   4.5613  154.959   6.3488  158.622   6.5510 -3.662872 9.122680 
1 1 1   12   -5    3 o   48.049   2.2955   49.096   3.1285   47.003   3.3601 2.093460 4.591011 
1 1 1   12   -5    4 o   42.029   2.4291   42.589   3.2885   41.468   3.5761 1.120552 4.858268 
1 1 1   12   -5    5 o   83.696   2.9250   92.562   4.3775   74.830   3.8807 17.73220 5.850023 
1 1 1   12   -5    6 o  108.573   3.4374  108.885   5.1714  108.260   4.5299 0.6251602 6.874796 
1 1 1   12   -5    7 o  138.680   4.1503  136.459   6.3133  140.902   5.3890 -4.442749 8.300539 
1 1 1   12   -5    8 f   42.571   2.6920   42.940   3.4576   42.202   4.1270 0.7380333 5.383950 
1 1 1   12   -5    9 o   83.932   3.0356   84.037   4.3820   83.827   4.2022 0.2098618 6.071250 
1 1 1   12   -5   10 o   82.061   2.9842   81.159   4.1148   82.962   4.3233 -1.802658 5.968466 
1 1 1   12   -5   11 o   47.485   2.7116   50.020   3.2307   44.951   4.3558 5.068954 5.423180 
1 1 1   12   -5   12 o  123.247   4.2025  122.163   5.7053  124.332   6.1718 -2.168900 8.404904 
1 1 1   12   -5   13 o  105.737   4.2028  106.561   6.0805  104.912   5.8035 1.648788 8.405532 
1 1 1   12   -5   14 o   69.925   2.9430   66.653   3.6755   73.198   4.5974 -6.545387 5.885973 
1 1 1   12   -5   15 o   48.257   3.0149   47.896   3.5895   48.618   4.8451 -0.7214622 6.029842 
1 1 1   12   -5   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -5   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -5   18 o   46.929   3.7787   47.554   5.6589   46.304   5.0091 1.250286 7.557371 
1 1 1   12   -5   19 o   39.694   3.3323   38.288   4.1174   41.099   5.2408 -2.810844 6.664697 
1 1 1   12   -5   20 o   23.089   4.8297   24.184   6.1671   21.994   7.4344 2.189991 9.659389 
1 1 1   12   -5   21 o   19.100   5.4385   18.016   7.7228   20.185   7.6595 -2.168701 10.87697 
1 1 1   12   -5   22 o   84.034   4.3597   83.315   7.1448   84.753   4.9978 -1.437210 8.719315 
1 1 1   12   -5   23 o   38.211   4.0565   29.440   6.5051   46.982   4.8481 -17.54218 8.112970 
1 1 1   12   -5   24 o   17.498   4.8016   14.216   6.1121   20.780   7.4070 -6.563619 9.603204 
1 1 1   12   -5   25 o   17.473   4.9995   16.099   6.4247   18.846   7.6617 -2.747425 9.998925 
1 1 1   12   -5   26 o   23.299   5.3800   25.190   6.8611   21.408   8.2887 3.781996 10.76002 
1 1 1   12   -5   27 o   17.459   4.9102   20.010   7.1311   14.908   6.7519 5.101873 9.820415 
1 1 1   12   -4    0 o  162.309   5.4565  167.184   7.6487  157.434   7.7840 9.750168 10.91298 
1 1 1   12   -4    1 o   88.544   2.5854   87.850   3.7960   89.237   3.5110 -1.387238 5.170796 
1 1 1   12   -4    2 o  126.313   3.8904  134.937   5.5268  117.688   5.4769 17.24953 7.780887 
1 1 1   12   -4    3 o  120.888   4.0766  134.931   5.3626  106.844   6.1414 28.08747 8.153169 
1 1 1   12   -4    4 o   45.240   1.9447   48.435   2.6506   42.045   2.8465 6.389629 3.889468 
1 1 1   12   -4    5 o  103.390   3.1304  103.985   4.7964  102.794   4.0240 1.191498 6.260828 
1 1 1   12   -4    6 o  157.904   4.4994  158.639   6.8708  157.170   5.8113 1.468872 8.998866 
1 1 1   12   -4    7 o   99.243   3.2240   97.766   4.9930  100.720   4.0801 -2.953316 6.448075 
1 1 1   12   -4    8 o   64.286   3.0651   86.554   3.3803   42.017   5.1140 44.53780 6.130220 
1 1 1   12   -4    9 o  133.651   4.4159  132.707   6.1787  134.594   6.3105 -1.887482 8.831732 
1 1 1   12   -4   10 o  157.495   5.4578  152.168   7.9094  162.822   7.5229 -10.65331 10.91566 
1 1 1   12   -4   11 o   92.084   3.3508   92.014   4.5953   92.153   4.8779 -0.1386490 6.701559 
1 1 1   12   -4   12 o   83.027   3.5416   78.789   5.4271   87.266   4.5517 -8.476814 7.083137 
1 1 1   12   -4   13 o  137.796   4.9071  136.446   6.4919  139.146   7.3604 -2.699326 9.814278 
1 1 1   12   -4   14 o   68.765   3.1345   77.944   3.8259   59.585   4.9661 18.35931 6.268989 
1 1 1   12   -4   15 o  137.138   5.6908  123.282   8.7973  150.994   7.2215 -27.71150 11.38167 
1 1 1   12   -4   16 o  118.100   5.9744  118.100   5.9744  ?   ?       ?      ? 
1 1 1   12   -4   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -4   18 o   16.155   4.4074   14.671   5.7962   17.639   6.6411 -2.967853 8.814772 
1 1 1   12   -4   19 o   20.291   5.3197   19.707   7.8309   20.875   7.2024 -1.167519 10.63950 
1 1 1   12   -4   20 o   43.848   3.8982   42.845   6.2507   44.851   4.6596 -2.006012 7.796394 
1 1 1   12   -4   21 o   45.400   3.1245   40.573   4.0750   50.227   4.7374 -9.654018 6.248904 
1 1 1   12   -4   22 o   14.132   4.3361   14.153   5.9729   14.111   6.2873 0.4236507E-01 8.672150 
1 1 1   12   -4   23 o   17.621   4.4237   21.207   6.2040   14.035   6.3078 7.171916 8.847472 
1 1 1   12   -4   24 f   21.223   4.3988   27.416   5.7980   15.030   6.6167 12.38577 8.797612 
1 1 1   12   -4   25 o   42.966   5.1167   45.344   4.3685   40.589   9.2540 4.754566 10.23335 
1 1 1   12   -4   26 f   41.447   4.6764   43.018   5.2424   39.876   7.7454 3.142174 9.352757 
1 1 1   12   -4   27 o   16.200   4.8325   15.495   6.4518   16.905   7.1962 -1.410046 9.664907 
1 1 1   12   -3    0 o  102.032   3.1713  102.865   4.6554  101.200   4.3077 1.664406 6.342628 
1 1 1   12   -3    1 o   91.446   2.9269   97.031   4.2640   85.861   4.0107 11.16978 5.853889 
1 1 1   12   -3    2 o  118.029   3.9764  119.657   5.6756  116.401   5.5708 3.255913 7.952723 
1 1 1   12   -3    3 o  166.161   5.5209  167.067   7.4502  165.255   8.1497 1.812210 11.04185 
1 1 1   12   -3    4 o   83.905   2.9787   83.362   4.0316   84.448   4.3860 -1.086113 5.957404 
1 1 1   12   -3    5 o   98.947   4.3008  127.589   5.6881   70.304   6.4523 57.28502 8.601538 
1 1 1   12   -3    6 o   42.053   2.1522   40.155   3.3324   43.952   2.7247 -3.797478 4.304484 
1 1 1   12   -3    7 o  158.668   4.9422  163.477   6.6148  153.860   7.3448 9.617126 9.884440 
1 1 1   12   -3    8 o   89.895   2.8443   85.402   4.3400   94.388   3.6776 -8.986572 5.688612 
1 1 1   12   -3    9 o  109.813   3.6011  113.306   4.8985  106.320   5.2799 6.986176 7.202238 
1 1 1   12   -3   10 o  106.359   3.6644  100.330   5.7061  112.389   4.5991 -12.05875 7.328808 
1 1 1   12   -3   11 o  110.375   3.5395  110.774   4.8965  109.975   5.1123 0.7999268 7.078956 
1 1 1   12   -3   12 o  149.290   4.6172  145.898   6.7820  152.682   6.2673 -6.783997 9.234448 
1 1 1   12   -3   13 o  116.502   3.7571  115.428   4.9510  117.575   5.6526 -2.146774 7.514240 
1 1 1   12   -3   14 o   50.869   2.8490   51.726   3.6616   50.013   4.3657 1.712875 5.697943 
1 1 1   12   -3   15 o   89.705   3.0364   87.617   4.5082   91.793   4.0689 -4.176155 6.072842 
1 1 1   12   -3   16 o  165.543   6.5601  165.347   8.9214  165.739   9.6202 -0.3917999 13.12016 
1 1 1   12   -3   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -3   18 o   49.839   4.9052  ?   ?    49.839   4.9052      ?      ? 
1 1 1   12   -3   19 o   45.632   3.8335   58.069   3.4683   33.194   6.8377 24.87426 7.667007 
1 1 1   12   -3   20 o   96.260   4.0255   97.007   4.8922   95.513   6.3941 1.493317 8.050916 
1 1 1   12   -3   21 o   76.237   3.0707   72.304   4.2371   80.170   4.4456 -7.866814 6.141356 
1 1 1   12   -3   22 o   60.156   2.9532   58.865   3.7112   61.447   4.5949 -2.581654 5.906409 
1 1 1   12   -3   23 o   61.108   2.9437   59.500   3.7691   62.715   4.5229 -3.214767 5.887485 
1 1 1   12   -3   24 o   26.012   4.8260   27.436   5.5404   24.588   7.9034 2.848280 9.651984 
1 1 1   12   -3   25 o   50.921   3.3658   49.476   4.0972   52.366   5.3410 -2.890804 6.731504 
1 1 1   12   -3   26 o   26.778   5.1280   27.493   6.0225   26.062   8.3015 1.430569 10.25600 
1 1 1   12   -3   27 o   18.298   4.5800   22.177   6.3264   14.420   6.6242 7.756675 9.159945 
1 1 1   12   -3   28 o   13.871   4.4426   11.835   5.4770   15.907   6.9965 -4.072639 8.885269 
1 1 1   12   -2    0 o  342.103   14.411  ?   ?   342.103   14.411      ?      ? 
1 1 1   12   -2    1 o   92.138   2.9435   91.712   4.4134   92.564   3.8961 -0.8516312 5.887082 
1 1 1   12   -2    2 o  134.689   4.1354  141.892   5.6755  127.487   6.0162 14.40432 8.270749 
1 1 1   12   -2    3 o   40.094   2.0921   39.248   3.1216   40.939   2.7864 -1.691357 4.184299 
1 1 1   12   -2    4 o  108.457   3.5626  103.578   5.7284  113.337   4.2373 -9.759117 7.125239 
1 1 1   12   -2    5 o   85.865   2.9192   84.798   4.4572   86.931   3.7711 -2.132828 5.838443 
1 1 1   12   -2    6 o  135.106   4.1303  134.361   5.9627  135.852   5.7168 -1.490799 8.260506 
1 1 1   12   -2    7 o   73.704   3.0918   83.882   4.8193   63.526   3.8744 20.35682 6.183606 
1 1 1   12   -2    8 o   67.772   2.3543   68.327   3.4243   67.217   3.2317 1.110336 4.708508 
1 1 1   12   -2    9 o   17.804   3.5042   15.859   4.6758   19.750   5.2207 -3.891521 7.008459 
1 1 1   12   -2   10 o   15.170   3.6266   14.477   4.9562   15.863   5.2956 -1.386230 7.253121 
1 1 1   12   -2   11 o  105.866   3.5882  121.785   4.7444   89.946   5.3843 31.83982 7.176304 
1 1 1   12   -2   12 o   78.869   2.9566   74.424   4.1581   83.313   4.2043 -8.889664 5.913157 
1 1 1   12   -2   13 o   98.588   3.8047   95.828   5.6107  101.347   5.1402 -5.518715 7.609352 
1 1 1   12   -2   14 o   41.622   2.8023   37.520   3.7689   45.723   4.1480 -8.203541 5.604532 
1 1 1   12   -2   15 o   79.980   2.8681   80.672   4.1886   79.289   3.9191 1.382385 5.736203 
1 1 1   12   -2   16 o   92.720   3.4626   91.778   4.4595   93.662   5.2983 -1.883720 6.925223 
1 1 1   12   -2   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -2   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -2   19 o   29.815   4.3583   27.323   6.2470   32.307   6.0791 -4.983797 8.716688 
1 1 1   12   -2   20 o   93.763   4.8938   93.763   4.8938  ?   ?       ?      ? 
1 1 1   12   -2   21 o   65.615   4.1560   78.655   5.7372   52.576   6.0144 26.07875 8.311985 
1 1 1   12   -2   22 o   24.560   4.7172   27.106   5.8330   22.013   7.4151 5.093443 9.434358 
1 1 1   12   -2   23 o   41.692   4.3340   22.982   6.3921   60.402   5.8545 -37.41943 8.668002 
1 1 1   12   -2   24 o   80.431   4.2154   78.309   6.5785   82.553   5.2728 -4.243744 8.430874 
1 1 1   12   -2   25 o   39.178   4.9597   39.148   7.8347   39.208   6.0839 -0.6024170E-01 9.919489 
1 1 1   12   -2   26 o   46.573   4.9367   48.890   6.7357   44.257   7.2190 4.633698 9.873331 
1 1 1   12   -2   27 o   15.213   4.7049   14.536   6.3575   15.891   6.9374 -1.355519 9.409861 
1 1 1   12   -2   28 o   17.689   5.2075   16.574   6.8244   18.804   7.8675 -2.229975 10.41492 
1 1 1   12   -2   29 o   16.807   5.3334   13.868   5.9956   19.745   8.8222 -5.876574 10.66670 
1 1 1   12   -1    0 o  179.347   5.2382  184.692   7.2930  174.003   7.5211 10.68872 10.47640 
1 1 1   12   -1    1 o  194.761   5.4404  207.397   7.0120  182.125   8.3199 25.27211 10.88070 
1 1 1   12   -1    2 o  200.888   5.8537  225.709   7.6540  176.067   8.8589 49.64207 11.70743 
1 1 1   12   -1    3 o   70.663   2.5131   74.372   3.5443   66.954   3.5639 7.417282 5.026286 
1 1 1   12   -1    4 o   27.733   2.5389   25.938   4.1872   29.527   2.8727 -3.588518 5.077884 
1 1 1   12   -1    5 o   61.835   2.2301   58.550   3.5236   65.120   2.7346 -6.569828 4.460289 
1 1 1   12   -1    6 o  102.425   3.2387  100.289   4.8793  104.561   4.2603 -4.271431 6.477430 
1 1 1   12   -1    7 o  145.584   4.1732  148.426   5.9711  142.742   5.8317 5.684250 8.346437 
1 1 1   12   -1    8 o   55.339   2.3046   53.513   3.6386   57.164   2.8293 -3.651272 4.609194 
1 1 1   12   -1    9 o  101.629   3.1012   99.050   4.5043  104.208   4.2639 -5.158501 6.202428 
1 1 1   12   -1   10 o  153.920   4.8660  145.729   7.2389  162.110   6.5047 -16.38100 9.732075 
1 1 1   12   -1   11 o  133.167   4.5144  127.363   6.7517  138.972   5.9945 -11.60854 9.028783 
1 1 1   12   -1   12 o  113.095   3.9200  114.326   5.2322  111.863   5.8387 2.463051 7.839979 
1 1 1   12   -1   13 o  133.841   4.9281  149.719   6.8850  117.964   7.0528 31.75520 9.856281 
1 1 1   12   -1   14 o   93.658   4.1853   75.175   6.2471  112.141   5.5714 -36.96564 8.370558 
1 1 1   12   -1   15 o   47.115   2.8217   47.800   3.9150   46.430   4.0646 1.369694 5.643388 
1 1 1   12   -1   16 o  116.801   4.1906  118.665   5.8893  114.937   5.9631 3.728691 8.381108 
1 1 1   12   -1   17 o   74.207   5.0718   74.207   5.0718  ?   ?       ?      ? 
1 1 1   12   -1   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   -1   19 o   98.084   3.9472   97.033   5.3131   99.134   5.8388 -2.101563 7.894304 
1 1 1   12   -1   20 o   30.603   3.8174   32.232   4.4662   28.973   6.1921 3.259609 7.634769 
1 1 1   12   -1   21 o   48.615   3.0343   51.023   3.6236   46.208   4.8679 4.814968 6.068562 
1 1 1   12   -1   22 o   21.327   4.8324   19.565   6.1624   23.090   7.4455 -3.524813 9.664860 
1 1 1   12   -1   23 o   26.946   4.3973   32.724   4.8022   21.167   7.3679 11.55670 8.794699 
1 1 1   12   -1   24 o   16.674   4.6915   17.002   6.4267   16.347   6.8365 0.6546955 9.382979 
1 1 1   12   -1   25 o   25.534   5.1110   26.629   6.5324   24.439   7.8625 2.190390 10.22209 
1 1 1   12   -1   26 o   15.571   4.6433   15.607   6.2278   15.534   6.8888 0.7312298E-01 9.286564 
1 1 1   12   -1   27 o   17.121   5.3041   16.950   7.6089   17.291   7.3917 -0.3410950 10.60812 
1 1 1   12   -1   28 o   18.088   5.0297   18.169   6.7503   18.007   7.4582 0.1617317 10.05944 
1 1 1   12   -1   29 o   16.263   4.8891   15.985   6.5151   16.541   7.2915 -0.5558758 9.778219 
1 1 1   12    0    0 o  166.485   4.8412  173.492   6.3649  159.478   7.2964 14.01378 9.682446 
1 1 1   12    0    1 o  121.513   3.4384  123.738   4.9368  119.289   4.7873 4.449440 6.876785 
1 1 1   12    0    2 o  119.089   3.6291  122.516   4.6394  115.662   5.5820 6.854530 7.258275 
1 1 1   12    0    3 o  215.704   8.2332  ?   ?   215.704   8.2332      ?      ? 
1 1 1   12    0    4 o   99.598   3.1059   98.370   4.5656  100.826   4.2122 -2.455635 6.211850 
1 1 1   12    0    5 o  141.992   4.2737  151.474   6.2068  132.510   5.8764 18.96390 8.547311 
1 1 1   12    0    6 o   96.164   2.9866   94.458   4.2294   97.870   4.2180 -3.411865 5.973205 
1 1 1   12    0    7 o   52.070   2.3701   54.984   3.6613   49.155   3.0106 5.828625 4.740180 
1 1 1   12    0    8 o  153.398   4.8197  156.304   7.2297  150.492   6.3756 5.811874 9.639358 
1 1 1   12    0    9 o  178.716   5.7053  184.956   8.2459  172.476   7.8872 12.47928 11.41066 
1 1 1   12    0   10 o  145.251   4.8051  154.136   7.4112  136.367   6.1180 17.76935 9.610203 
1 1 1   12    0   11 o  115.021   3.4939  118.735   4.9047  111.306   4.9773 7.429008 6.987813 
1 1 1   12    0   12 f  107.016   3.4077  103.265   5.0220  110.766   4.6075 -7.500854 6.815417 
1 1 1   12    0   13 o   87.680   2.9639   86.528   4.2280   88.831   4.1547 -2.303841 5.927701 
1 1 1   12    0   14 f  104.135   3.6794   97.107   5.4630  111.164   4.9301 -14.05705 7.358721 
1 1 1   12    0   15 o  101.061   3.8405  101.319   5.2758  100.803   5.5825 0.5153351 7.681010 
1 1 1   12    0   16 o   50.760   2.9391   49.903   4.1561   51.617   4.1569 -1.713295 5.878240 
1 1 1   12    0   17 o   60.540   2.9388   59.439   4.0434   61.640   4.2658 -2.200779 5.877569 
1 1 1   12    0   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   19 o  131.208   6.5797  ?   ?   131.208   6.5797      ?      ? 
1 1 1   12    0   20 f   65.214   3.0070   62.673   3.8701   67.755   4.6034 -5.081924 6.014089 
1 1 1   12    0   21 o   45.555   3.3143   37.518   4.5753   53.592   4.7963 -16.07459 6.628600 
1 1 1   12    0   22 f   20.298   4.6308   15.762   6.0733   24.834   6.9923 -9.072134 9.261652 
1 1 1   12    0   23 o   42.718   3.6380   12.622   5.7158   72.815   4.5021 -60.19322 7.275941 
1 1 1   12    0   24 o   21.229   5.4874   20.105   8.1455   22.354   7.3552 -2.248386 10.97487 
1 1 1   12    0   25 o   40.853   3.5274   41.367   3.9560   40.339   5.8413 1.027634 7.054811 
1 1 1   12    0   26 o   28.732   4.6884   23.624   6.2578   33.840   6.9831 -10.21537 9.376752 
1 1 1   12    0   27 o   33.813   4.7115   26.493   6.8806   41.132   6.4382 -14.63923 9.423061 
1 1 1   12    0   28 o   24.803   5.9744   21.333   8.5889   28.273   8.3070 -6.940123 11.94887 
1 1 1   12    0   29 o   25.221   5.5525   25.658   7.5224   24.784   8.1690 0.8740902 11.10492 
1 1 1   12    0   30 f   13.704   4.4090   13.440   5.9799   13.968   6.4807 -0.5272932 8.818067 
1 1 1   12    1    0 o  396.355   12.099  400.396   14.819  392.315   19.130 8.080353 24.19821 
1 1 1   12    1    1 o   87.530   2.5629   88.104   3.2719   86.956   3.9457 1.147301 5.125820 
1 1 1   12    1    2 f  184.298   4.8375  191.610   6.2034  176.985   7.4244 14.62508 9.674920 
1 1 1   12    1    3 o   84.320   2.7306   81.554   4.2292   87.086   3.4551 -5.531433 5.461185 
1 1 1   12    1    4 o   73.001   2.2778   73.339   3.1444   72.663   3.2965 0.6758118 4.555675 
1 1 1   12    1    5 o  198.702   5.5305  200.844   8.0733  196.560   7.5611 4.284332 11.06109 
1 1 1   12    1    6 o   29.386   2.2589   32.977   2.6915   25.794   3.6285 7.182909 4.517740 
1 1 1   12    1    7 o  216.710   6.0084  209.352   8.4160  224.068   8.5776 -14.71564 12.01683 
1 1 1   12    1    8 f  169.761   4.8079  171.982   6.8191  167.540   6.7795 4.442657 9.615726 
1 1 1   12    1    9 o   84.958   2.6890   83.090   3.9214   86.826   3.6804 -3.736343 5.378035 
1 1 1   12    1   10 o  119.408   3.7392  136.978   4.7713  101.838   5.7586 35.13951 7.478412 
1 1 1   12    1   11 o  151.760   4.8684  140.184   7.6814  163.336   5.9832 -23.15134 9.736699 
1 1 1   12    1   12 o   36.561   2.3696   33.748   3.3974   39.375   3.3042 -5.626022 4.739200 
1 1 1   12    1   13 o  111.540   4.2686   83.866   6.9105  139.214   5.0127 -55.34765 8.537127 
1 1 1   12    1   14 o  149.409   5.0252  147.944   7.5185  150.874   6.6695 -2.929871 10.05036 
1 1 1   12    1   15 o   88.975   3.6024   91.160   5.2175   86.790   4.9684 4.370842 7.204721 
1 1 1   12    1   16 o   84.815   3.4043   87.501   4.5407   82.129   5.0735 5.372368 6.808660 
1 1 1   12    1   17 o   64.707   3.1988   63.882   4.3211   65.532   4.7177 -1.649750 6.397521 
1 1 1   12    1   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   20 o   84.320   5.8542   37.792   8.8830  130.848   7.6275 -93.05527 11.70838 
1 1 1   12    1   21 o   63.280   3.1384   64.828   4.0817   61.732   4.7683 3.096333 6.276763 
1 1 1   12    1   22 o   86.022   3.4340   82.085   4.4700   89.960   5.2142 -7.875374 6.867962 
1 1 1   12    1   23 o  100.582   3.7124  100.390   4.9899  100.774   5.4981 -0.3845062 7.424893 
1 1 1   12    1   24 o   88.638   3.4285   87.031   4.4158   90.244   5.2459 -3.212807 6.857071 
1 1 1   12    1   25 o   67.174   3.8427   42.196   6.4484   92.153   4.1812 -49.95670 7.685313 
1 1 1   12    1   26 o   52.123   4.0377   51.821   6.3516   52.424   4.9871 -0.6034203 8.075467 
1 1 1   12    1   27 o   41.465   5.0384   40.930   4.8164   42.001   8.8512 -1.070999 10.07676 
1 1 1   12    1   28 o   22.277   5.2233   21.558   6.8999   22.996   7.8436 -1.437750 10.44658 
1 1 1   12    1   29 o   18.871   5.6833   21.223   8.7409   16.519   7.2663 4.703779 11.36668 
1 1 1   12    1   30 o   15.889   4.6472   18.375   6.8423   13.403   6.2904 4.971653 9.294389 
1 1 1   12    2    0 o   52.214   1.6505   51.466   2.1368   52.961   2.5162 -1.494579 3.301056 
1 1 1   12    2    1 o  235.397   6.3223  232.852   9.2406  237.943   8.6312 -5.090637 12.64461 
1 1 1   12    2    2 o  110.157   3.1185  111.651   4.1821  108.664   4.6270 2.987335 6.236940 
1 1 1   12    2    3 o  279.915   12.811  ?   ?   279.915   12.811      ?      ? 
1 1 1   12    2    4 o  289.639   9.1087  286.286   14.826  292.991   10.586 -6.704529 18.21748 
1 1 1   12    2    5 o  120.015   3.7786  119.886   5.2543  120.144   5.4319 -0.2575531 7.557291 
1 1 1   12    2    6 o   80.924   3.0508   77.052   4.7432   84.796   3.8382 -7.743576 6.101599 
1 1 1   12    2    7 o  126.801   3.9630  126.111   6.1241  127.491   5.0316 -1.379646 7.926035 
1 1 1   12    2    8 o  168.220   5.3911  173.286   8.3145  163.155   6.8649 10.13055 10.78227 
1 1 1   12    2    9 o  173.457   4.8073  174.678   6.9254  172.237   6.6692 2.440399 9.614539 
1 1 1   12    2   10 o   76.946   2.5451   75.583   3.5317   78.309   3.6656 -2.726822 5.090117 
1 1 1   12    2   11 o   45.050   2.5248   45.016   3.9348   45.083   3.1647 -0.6756210E-01 5.049560 
1 1 1   12    2   12 o   52.404   2.2639   51.880   3.1056   52.928   3.2949 -1.048656 4.527824 
1 1 1   12    2   13 o  106.462   3.3825  108.957   4.2909  103.968   5.2299 4.989075 6.764917 
1 1 1   12    2   14 o   61.034   2.2909   62.837   3.2709   59.230   3.2083 3.606941 4.581730 
1 1 1   12    2   15 o   79.266   3.1675   85.283   4.5345   73.250   4.4239 12.03318 6.335025 
1 1 1   12    2   16 o   58.923   4.1279   26.956   7.0273   90.890   4.3330 -63.93417 8.255794 
1 1 1   12    2   17 f  109.105   6.2928   51.224   10.404  166.986   7.0815 -115.7622 12.58557 
1 1 1   12    2   18 o   31.756   5.9990   31.756   5.9990  ?   ?       ?      ? 
1 1 1   12    2   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2   20 o   82.823   3.2154   81.652   4.3982   83.993   4.6917 -2.341286 6.430843 
1 1 1   12    2   21 o  105.575   5.0232  105.575   5.0232  ?   ?       ?      ? 
1 1 1   12    2   22 o   63.491   3.0853   63.314   3.5562   63.668   5.0428 -0.3540230 6.170650 
1 1 1   12    2   23 o   53.134   3.3864   43.328   4.9726   62.940   4.5984 -19.61222 6.772877 
1 1 1   12    2   24 f   51.694   4.0395   51.243   6.3460   52.145   4.9999 -0.9014816 8.079028 
1 1 1   12    2   25 o   61.012   3.1824   60.648   3.8673   61.376   5.0550 -0.7289124 6.364707 
1 1 1   12    2   26 o   43.257   4.9958   40.005   4.8144   46.508   8.7553 -6.502510 9.991673 
1 1 1   12    2   27 o   30.351   5.6620   26.971   9.1413   33.732   6.6834 -6.760691 11.32394 
1 1 1   12    2   28 o   17.544   4.7591   18.653   6.5281   16.436   6.9267 2.217033 9.518171 
1 1 1   12    2   29 o   13.648   4.3414   11.496   5.3907   15.800   6.8068 -4.304315 8.682874 
1 1 1   12    2   30 o   17.089   5.3372   18.852   8.2488   15.325   6.7750 3.526878 10.67443 
1 1 1   12    2   31 o   26.715   5.5007   33.594   6.4097   19.836   8.9413 13.75843 11.00139 
1 1 1   12    3    0 o  110.620   2.9778  116.593   3.9852  104.646   4.4258 11.94701 5.955670 
1 1 1   12    3    1 o  119.395   3.4251  121.669   4.9258  117.120   4.7604 4.548080 6.850219 
1 1 1   12    3    2 o  264.160   8.2192  266.749   13.185  261.571   9.8168 5.178162 16.43839 
1 1 1   12    3    3 o  244.801   7.0210  251.997   9.8266  237.606   10.031 14.39159 14.04195 
1 1 1   12    3    4 o   67.403   2.9345  ?   ?    67.403   2.9345      ?      ? 
1 1 1   12    3    5 o  169.725   5.2236  174.913   7.1865  164.537   7.5829 10.37572 10.44728 
1 1 1   12    3    6 o  154.250   4.4323  170.566   6.0197  137.935   6.5073 32.63084 8.864592 
1 1 1   12    3    7 o  164.581   4.6443  164.364   6.5065  164.798   6.6289 -0.4343719 9.288566 
1 1 1   12    3    8 o  141.322   4.6058  137.686   6.7910  144.959   6.2239 -7.273483 9.211684 
1 1 1   12    3    9 o  269.125   8.6715  273.545   13.464  264.704   10.931 8.841064 17.34294 
1 1 1   12    3   10 o  100.077   4.0946  100.077   4.0946  ?   ?       ?      ? 
1 1 1   12    3   11 o  252.864   7.1142  261.884   9.5808  243.844   10.519 18.04008 14.22849 
1 1 1   12    3   12 o   34.111   3.1970   17.623   5.5303   50.598   3.2091 -32.97504 6.393928 
1 1 1   12    3   13 o  118.601   3.4530  105.859   5.2009  131.343   4.5437 -25.48319 6.906075 
1 1 1   12    3   14 o   74.170   2.9240   76.650   3.9152   71.691   4.3439 4.958725 5.847943 
1 1 1   12    3   15 o   91.369   3.0525   92.749   4.1985   89.988   4.4320 2.761047 6.104979 
1 1 1   12    3   16 o  109.089   5.4016  109.089   5.4016  ?   ?       ?      ? 
1 1 1   12    3   17 o   83.469   3.4938   71.981   5.3464   94.956   4.4990 -22.97542 6.987502 
1 1 1   12    3   18 o   13.811   3.9847   15.704   5.8949   11.919   5.3631 3.784848 7.969458 
1 1 1   12    3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3   20 f   19.633   6.8421  ?   ?    19.633   6.8421      ?      ? 
1 1 1   12    3   21 o  192.661   7.0932  190.137   9.8649  195.184   10.195 -5.047104 14.18638 
1 1 1   12    3   22 o   88.041   3.6100   57.620   6.2973  118.461   3.5318 -60.84091 7.220087 
1 1 1   12    3   23 o   72.497   4.4350   72.497   4.4350  ?   ?       ?      ? 
1 1 1   12    3   24 o   48.556   3.1748   48.502   4.0266   48.609   4.9096 -0.1071472 6.349609 
1 1 1   12    3   25 o   21.240   4.3346   11.714   5.3320   30.766   6.8354 -19.05233 8.669107 
1 1 1   12    3   26 o   32.094   4.5486   42.395   4.2449   21.794   8.0461 20.60100 9.097157 
1 1 1   12    3   27 o   32.424   4.5439   29.501   6.3790   35.348   6.4728 -5.846563 9.087853 
1 1 1   12    3   28 o   53.462   4.6908   47.679   7.3671   59.245   5.8085 -11.56634 9.381554 
1 1 1   12    3   29 o   25.392   5.0115   21.657   6.6017   29.127   7.5417 -7.469925 10.02301 
1 1 1   12    3   30 o   15.961   4.7808   13.923   6.0421   18.000   7.4107 -4.076359 9.561659 
1 1 1   12    3   31 o   14.064   4.5408   12.623   5.8311   15.506   6.9622 -2.882600 9.081524 
1 1 1   12    4    0 o  255.819   7.7913  261.384   9.1590  250.253   12.607 11.13177 15.58256 
1 1 1   12    4    1 o   91.569   3.0176   89.638   4.2118   93.499   4.3226 -3.860428 6.035230 
1 1 1   12    4    2 o  149.755   4.4612  161.092   5.9637  138.417   6.6365 22.67577 8.922402 
1 1 1   12    4    3 o  176.986   4.6742  178.671   6.6171  175.300   6.6036 3.371628 9.348410 
1 1 1   12    4    4 o  304.453   15.804  ?   ?   304.453   15.804      ?      ? 
1 1 1   12    4    5 o   89.489   2.6664   91.565   3.5938   87.412   3.9399 4.152832 5.332790 
1 1 1   12    4    6 o  112.840   3.6415  125.916   5.2875   99.765   5.0086 26.15102 7.283093 
1 1 1   12    4    7 o   82.081   2.4667   80.581   3.4922   83.580   3.4846 -2.998863 4.933345 
1 1 1   12    4    8 o   69.959   4.2516   24.753   7.8718  115.165   3.2155 -90.41209 8.503195 
1 1 1   12    4    9 o  168.319   5.3493  160.071   7.7241  176.567   7.4026 -16.49585 10.69858 
1 1 1   12    4   10 o  104.357   4.4503  104.357   4.4503  ?   ?       ?      ? 
1 1 1   12    4   11 o  159.120   4.8583  164.019   6.3116  154.219   7.3877 9.799927 9.716668 
1 1 1   12    4   12 o   74.557   4.6172   21.836   8.3882  127.277   3.8617 -105.4409 9.234460 
1 1 1   12    4   13 o  102.910   6.1202   31.507   11.513  174.313   4.1570 -142.8051 12.24040 
1 1 1   12    4   14 o  117.673   3.8894  116.186   6.0420  119.161   4.8995 -2.974968 7.778821 
1 1 1   12    4   15 o   70.620   2.7248   73.858   3.8225   67.381   3.8842 6.477592 5.449628 
1 1 1   12    4   16 f   68.495   2.7079   69.210   3.9450   67.779   3.7106 1.430702 5.415890 
1 1 1   12    4   17 o   44.787   2.7489   41.826   4.0015   47.749   3.7701 -5.923519 5.497750 
1 1 1   12    4   18 o  110.312   4.8820   90.452   7.1835  130.171   6.6131 -39.71916 9.764002 
1 1 1   12    4   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4   21 o  147.519   6.0434  143.259   7.2746  151.778   9.6525 -8.518433 12.08683 
1 1 1   12    4   22 o   29.410   3.6127   11.260   5.2299   47.559   4.9855 -36.29874 7.225473 
1 1 1   12    4   23 o   34.344   3.3997   28.782   5.6043   39.907   3.8500 -11.12498 6.799313 
1 1 1   12    4   24 o   31.882   3.9377   14.840   6.0836   48.924   5.0012 -34.08426 7.875409 
1 1 1   12    4   25 o   34.791   4.0338   34.043   4.4039   35.538   6.7597 -1.495819 8.067696 
1 1 1   12    4   26 o   15.489   4.9829   12.663   5.6048   18.316   8.2404 -5.653196 9.965850 
1 1 1   12    4   27 o   64.080   3.2376   65.056   4.0895   63.104   5.0203 1.951591 6.475132 
1 1 1   12    4   28 o   47.946   3.7219   46.325   4.6648   49.567   5.8009 -3.242367 7.443892 
1 1 1   12    4   29 o   44.293   4.6711   49.210   6.9444   39.377   6.2491 9.832275 9.342194 
1 1 1   12    4   30 o   31.068   5.5639   23.273   7.8010   38.863   7.9356 -15.58994 11.12789 
1 1 1   12    4   31 f   22.354   5.7360   23.752   7.9021   20.956   8.3165 2.795588 11.47206 
1 1 1   12    4   32 o   16.744   5.1588   13.609   6.1459   19.878   8.2874 -6.268157 10.31758 
1 1 1   12    5    0 o   80.634   2.4599   76.164   3.9211   85.104   2.9714 -8.940407 4.919803 
1 1 1   12    5    1 o  174.919   5.0287  142.837   7.5975  207.000   6.5901 -64.16306 10.05741 
1 1 1   12    5    2 o   94.544   4.0331  ?   ?    94.544   4.0331      ?      ? 
1 1 1   12    5    3 o  241.898   9.5358  ?   ?   241.898   9.5358      ?      ? 
1 1 1   12    5    4 o  274.505   8.4375  278.362   10.438  270.647   13.260 7.714935 16.87496 
1 1 1   12    5    5 o  159.061   4.9615  158.469   7.2496  159.652   6.7755 -1.182968 9.922948 
1 1 1   12    5    6 o  156.165   5.0792  115.770   7.9343  196.559   6.3433 -80.78899 10.15831 
1 1 1   12    5    7 o   52.180   2.1674   50.487   3.2142   53.873   2.9085 -3.385998 4.334750 
1 1 1   12    5    8 o  247.276   6.7180  253.596   9.4235  240.956   9.5773 12.63972 13.43599 
1 1 1   12    5    9 o   21.443   4.5424   21.443   4.5424  ?   ?       ?      ? 
1 1 1   12    5   10 f  109.474   5.1983   56.291   9.1394  162.658   4.9557 -106.3670 10.39655 
1 1 1   12    5   11 o   51.093   3.2641   24.074   5.8068   78.112   2.9833 -54.03790 6.528296 
1 1 1   12    5   12 o   41.239   3.2245   16.291   5.6195   66.187   3.1641 -49.89557 6.449030 
1 1 1   12    5   13 o  131.709   3.9972  134.833   5.2294  128.585   6.0468 6.248596 7.994417 
1 1 1   12    5   14 o   98.426   3.0811   98.717   4.1753   98.135   4.5321 0.5814133 6.162215 
1 1 1   12    5   15 o   74.461   2.6617   74.129   3.6685   74.793   3.8575 -0.6639938 5.323310 
1 1 1   12    5   16 o  137.752   8.3883   57.059   14.956  218.445   7.6009 -161.3859 16.77664 
1 1 1   12    5   17 o   92.924   3.5987   93.705   4.8634   92.142   5.3055 1.563164 7.197307 
1 1 1   12    5   18 o  155.408   5.5025  148.729   7.8390  162.087   7.7240 -13.35846 11.00503 
1 1 1   12    5   19 o   9.8398   4.6203   9.8398   4.6203  ?   ?       ?      ? 
1 1 1   12    5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5   21 o   56.593   4.3466   56.593   4.3466  ?   ?       ?      ? 
1 1 1   12    5   22 o  116.033   4.4819  116.138   5.3378  115.929   7.2012 0.2091370 8.963786 
1 1 1   12    5   23 o   49.835   3.5161   41.608   4.3309   58.061   5.5402 -16.45327 7.032138 
1 1 1   12    5   24 o   45.700   3.4108   48.906   4.1947   42.494   5.3794 6.411812 6.821556 
1 1 1   12    5   25 o   17.654   4.8114   15.474   6.3237   19.834   7.2533 -4.360053 9.622891 
1 1 1   12    5   26 o   56.385   3.3456   58.398   4.0608   54.372   5.3181 4.025356 6.691219 
1 1 1   12    5   27 o   36.823   4.0150   29.966   6.1273   43.680   5.1903 -13.71449 8.030066 
1 1 1   12    5   28 o   45.319   4.1012   42.011   5.2481   48.627   6.3037 -6.616386 8.202418 
1 1 1   12    5   29 o   15.191   4.6098   14.160   6.1123   16.222   6.9021 -2.061463 9.219515 
1 1 1   12    5   30 o   33.278   4.8915   31.269   6.1879   35.286   7.5774 -4.017315 9.782992 
1 1 1   12    5   31 o   15.926   4.9243   11.280   5.2972   20.572   8.3026 -9.291744 9.848504 
1 1 1   12    5   32 o   20.402   5.3574   18.425   6.9825   22.380   8.1273 -3.955322 10.71488 
1 1 1   12    6    0 o   33.518   2.7095   33.518   2.7095  ?   ?       ?      ? 
1 1 1   12    6    1 o   50.156   2.7317   50.156   2.7317  ?   ?       ?      ? 
1 1 1   12    6    2 o  155.101   4.5101  163.129   6.3805  147.073   6.3761 16.05614 9.020290 
1 1 1   12    6    3 o  281.387   8.6452  277.402   13.866  285.373   10.328 -7.971161 17.29032 
1 1 1   12    6    4 o  138.811   4.2964  136.000   5.8783  141.622   6.2674 -5.622772 8.592731 
1 1 1   12    6    5 o  110.426   3.8261  125.956   5.5332   94.897   5.2859 31.05905 7.652257 
1 1 1   12    6    6 o  207.764   5.5364  208.586   8.0451  206.942   7.6080 1.643600 11.07272 
1 1 1   12    6    7 o  259.540   9.6751  ?   ?   259.540   9.6751      ?      ? 
1 1 1   12    6    8 o  260.660   11.637  260.660   11.637  ?   ?       ?      ? 
1 1 1   12    6    9 o  126.932   4.0836  124.201   5.6679  129.663   5.8804 -5.461586 8.167244 
1 1 1   12    6   10 o   68.595   2.4357   68.833   3.3326   68.357   3.5531 0.4764481 4.871415 
1 1 1   12    6   11 o  140.405   4.2181  137.375   5.7986  143.434   6.1275 -6.058731 8.436249 
1 1 1   12    6   12 o  152.194   6.9140  ?   ?   152.194   6.9140      ?      ? 
1 1 1   12    6   13 o   47.038   2.4571   55.253   3.2085   38.823   3.7222 16.42979 4.914174 
1 1 1   12    6   14 f   85.846   2.6346   84.229   3.8134   87.464   3.6364 -3.235252 5.269274 
1 1 1   12    6   15 o   34.176   3.0169   11.946   5.1490   56.405   3.1457 -44.45934 6.033857 
1 1 1   12    6   16 o  207.564   6.4533  217.906   8.7549  197.222   9.4831 20.68466 12.90652 
1 1 1   12    6   17 o   24.501   3.1019   10.368   4.7309   38.634   4.0132 -28.26661 6.203800 
1 1 1   12    6   18 o   69.762   3.0488   69.053   4.0062   70.472   4.5969 -1.418884 6.097583 
1 1 1   12    6   19 o   30.174   3.5941   18.510   6.2073   41.838   3.6250 -23.32794 7.188285 
1 1 1   12    6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6   21 o   63.205   4.9955  ?   ?    63.205   4.9955      ?      ? 
1 1 1   12    6   22 o  115.689   5.3574  115.689   5.3574  ?   ?       ?      ? 
1 1 1   12    6   23 o   12.374   4.0086   11.126   5.2141   13.622   6.0901 -2.495776 8.017262 
1 1 1   12    6   24 o  110.956   4.1222  109.380   5.5711  112.533   6.0772 -3.152649 8.244338 
1 1 1   12    6   25 f   54.928   4.3346   15.383   6.7702   94.472   5.4147 -79.08959 8.669177 
1 1 1   12    6   26 o   58.546   3.2037   53.333   4.4463   63.758   4.6136 -10.42539 6.407393 
1 1 1   12    6   27 o   43.297   3.6158   41.828   4.7568   44.766   5.4471 -2.938641 7.231684 
1 1 1   12    6   28 o   26.948   4.1315   13.932   6.1956   39.964   5.4674 -26.03170 8.263044 
1 1 1   12    6   29 o   20.985   4.8840   25.165   6.7335   16.805   7.0763 8.359617 9.768005 
1 1 1   12    6   30 o   25.563   4.5892   15.556   6.3791   35.570   6.5993 -20.01412 9.178386 
1 1 1   12    6   31 o   17.186   4.8731   15.650   6.3697   18.722   7.3766 -3.071546 9.746135 
1 1 1   12    6   32 o   18.313   5.1630   18.360   6.9099   18.266   7.6732 0.9433365E-01 10.32594 
1 1 1   12    7    0 o   41.628   1.4360   39.969   2.0575   43.287   2.0038 -3.317383 2.871977 
1 1 1   12    7    1 o  146.800   4.1485  154.266   5.9535  139.334   5.7790 14.93245 8.297069 
1 1 1   12    7    2 o  178.805   5.5249  135.877   8.8262  221.732   6.6480 -85.85493 11.04978 
1 1 1   12    7    3 o  107.406   3.2792  118.336   4.1950   96.475   5.0412 21.86124 6.558330 
1 1 1   12    7    4 o  218.819   7.2450  172.788   10.012  264.850   10.475 -92.06149 14.48996 
1 1 1   12    7    5 o  146.373   8.9247   62.194   15.504  230.553   8.8445 -168.3584 17.84936 
1 1 1   12    7    6 o  149.065   4.6671  150.997   6.5097  147.134   6.6897 3.863068 9.334245 
1 1 1   12    7    7 o  191.570   5.7331  195.464   7.7382  187.677   8.4613 7.787170 11.46617 
1 1 1   12    7    8 o  108.547   5.1431   56.742   8.9049  160.353   5.1488 -103.6115 10.28627 
1 1 1   12    7    9 o  280.640   7.8209  277.981   11.113  283.299   11.008 -5.317566 15.64174 
1 1 1   12    7   10 o  198.519   6.0013  158.961   9.6064  238.078   7.1960 -79.11658 12.00268 
1 1 1   12    7   11 o   36.311   2.3541   34.706   3.3795   37.916   3.2781 -3.210678 4.708186 
1 1 1   12    7   12 o  109.882   4.0079  119.436   5.5613  100.327   5.7729 19.10838 8.015880 
1 1 1   12    7   13 o  131.821   3.6170  130.555   5.2924  133.087   4.9317 -2.531525 7.234024 
1 1 1   12    7   14 o   13.367   3.6144   15.438   5.3729   11.295   4.8359 4.142371 7.228703 
1 1 1   12    7   15 o   29.414   2.7205   28.462   3.7920   30.366   3.9019 -1.903511 5.440953 
1 1 1   12    7   16 o   73.982   5.0514   28.160   8.7740  119.804   5.0085 -91.64468 10.10283 
1 1 1   12    7   17 f  108.848   3.8508  105.631   5.5310  112.065   5.3595 -6.433784 7.701697 
1 1 1   12    7   18 o   66.364   4.7498   23.756   8.2988  108.973   4.6228 -85.21683 9.499516 
1 1 1   12    7   19 o  141.918   5.7085  125.568   8.1639  158.269   7.9811 -32.70128 11.41698 
1 1 1   12    7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7   22 o  115.121   4.5871  119.992   5.3892  110.249   7.4246 9.742424 9.174292 
1 1 1   12    7   23 o  105.147   5.1257  105.147   5.1257  ?   ?       ?      ? 
1 1 1   12    7   24 o   50.810   4.5973   20.860   7.3846   80.760   5.4780 -59.90001 9.194561 
1 1 1   12    7   25 o   37.978   3.4397   35.456   4.4893   40.501   5.2127 -5.044754 6.879432 
1 1 1   12    7   26 o   31.024   5.9161   30.708   9.3383   31.341   7.2664 -0.6337128 11.83229 
1 1 1   12    7   27 o   30.305   5.2266   18.487   6.8296   42.124   7.9137 -23.63685 10.45320 
1 1 1   12    7   28 o   44.815   3.5446   47.175   4.5067   42.454   5.4723 4.720634 7.089159 
1 1 1   12    7   29 o   23.427   6.5320   25.580   9.4858   21.274   8.9825 4.306017 13.06390 
1 1 1   12    7   30 o   30.038   4.7276   19.506   7.2331   40.571   6.0897 -21.06461 9.455275 
1 1 1   12    7   31 o   37.712   6.0311   35.436   7.4016   39.989   9.5244 -4.553135 12.06222 
1 1 1   12    7   32 o   23.779   6.1628   24.262   9.4545   23.296   7.9077 0.9659710 12.32554 
1 1 1   12    7   33 o   12.250   4.1270   11.170   5.4036   13.331   6.2392 -2.160217 8.253914 
1 1 1   12    8    0 o  350.529   15.219  350.529   15.219  ?   ?       ?      ? 
1 1 1   12    8    1 o   52.102   1.9888   44.022   3.0692   60.182   2.5300 -16.15989 3.977532 
1 1 1   12    8    2 o  226.003   6.9615  244.326   7.8941  207.680   11.469 36.64539 13.92304 
1 1 1   12    8    3 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    4 o   37.323   2.8880   18.810   4.7688   55.836   3.2590 -37.02623 5.776043 
1 1 1   12    8    5 o  278.371   8.8328  270.213   10.825  286.530   13.960 -16.31726 17.66561 
1 1 1   12    8    6 o  276.158   7.6417  274.436   10.635  277.880   10.976 -3.443542 15.28336 
1 1 1   12    8    7 o  104.130   6.7273   38.720   12.079  169.540   5.9266 -130.8204 13.45467 
1 1 1   12    8    8 o   47.227   2.6301   47.227   2.6301  ?   ?       ?      ? 
1 1 1   12    8    9 o  155.659   4.4896  160.206   5.9270  151.112   6.7452 9.094620 8.979254 
1 1 1   12    8   10 o  209.240   7.4571  231.628   11.272  186.852   9.7662 44.77541 14.91419 
1 1 1   12    8   11 o  170.590   6.6057  104.952   11.425  236.228   6.6345 -131.2763 13.21137 
1 1 1   12    8   12 o  145.064   4.0397  143.536   5.7126  146.592   5.7134 -3.055756 8.079392 
1 1 1   12    8   13 o   78.067   3.0577  101.568   3.3897   54.566   5.0900 47.00204 6.115428 
1 1 1   12    8   14 o   70.089   4.7057   21.741   8.3397  118.438   4.3617 -96.69682 9.411427 
1 1 1   12    8   15 f   74.549   2.8044   67.680   3.8388   81.419   4.0891 -13.73954 5.608708 
1 1 1   12    8   16 o  169.224   5.7245  165.324   7.4125  173.124   8.7255 -7.799500 11.44905 
1 1 1   12    8   17 o   87.988   5.9491   24.787   10.060  151.189   6.3537 -126.4026 11.89815 
1 1 1   12    8   18 o  147.615   8.4847  ?   ?   147.615   8.4847      ?      ? 
1 1 1   12    8   19 o   65.169   3.1801   67.375   4.5695   62.963   4.4240 4.412086 6.360160 
1 1 1   12    8   20 o  162.804   5.4664  169.468   7.0081  156.140   8.3913 13.32802 10.93284 
1 1 1   12    8   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8   22 o  103.228   4.6578   87.359   6.2563  119.098   6.9021 -31.73959 9.315599 
1 1 1   12    8   23 o  149.177   6.0461  154.362   7.2292  143.992   9.6934 10.37018 12.09228 
1 1 1   12    8   24 o   89.621   3.8587   85.248   4.9841   93.994   5.8920 -8.745895 7.717335 
1 1 1   12    8   25 o   16.806   4.8460   15.551   6.3519   18.061   7.3204 -2.510223 9.692002 
1 1 1   12    8   26 o   36.419   4.2802   37.872   4.9482   34.966   6.9853 2.906658 8.560327 
1 1 1   12    8   27 o   28.087   4.9273   32.442   6.2054   23.733   7.6553 8.709148 9.854506 
1 1 1   12    8   28 o   21.922   4.6731   12.401   5.7324   31.444   7.3817 -19.04264 9.346107 
1 1 1   12    8   29 o   32.024   4.2473   16.194   6.7032   47.854   5.2177 -31.66048 8.494580 
1 1 1   12    8   30 o   40.819   4.1415   39.262   5.5575   42.377   6.1417 -3.114594 8.282913 
1 1 1   12    8   31 o   15.146   5.0421   12.409   5.8094   17.883   8.2428 -5.474613 10.08428 
1 1 1   12    8   32 o   19.766   5.0324   12.193   5.7752   27.339   8.2429 -15.14614 10.06471 
1 1 1   12    8   33 o   15.647   4.7462   18.289   7.3202   13.005   6.0432 5.284018 9.492446 
1 1 1   12    9    0 o  287.475   8.4582  282.652   13.088  292.298   10.718 -9.645416 16.91645 
1 1 1   12    9    1 o  142.884   5.8416   93.627   9.0884  192.141   7.3416 -98.51362 11.68320 
1 1 1   12    9    2 o  252.033   14.061  ?   ?   252.033   14.061      ?      ? 
1 1 1   12    9    3 o  123.864   5.3401  123.864   5.3401  ?   ?       ?      ? 
1 1 1   12    9    4 o  208.365   8.0610  208.365   8.0610  ?   ?       ?      ? 
1 1 1   12    9    5 o  291.029   8.2969  297.394   11.075  284.664   12.357 12.72992 16.59377 
1 1 1   12    9    6 o  202.748   8.8960  202.748   8.8960  ?   ?       ?      ? 
1 1 1   12    9    7 o  206.440   5.7813  203.468   8.0442  209.412   8.3057 -5.944016 11.56264 
1 1 1   12    9    8 o  151.508   4.6018  175.499   5.6497  127.518   7.2655 47.98066 9.203630 
1 1 1   12    9    9 o  156.560   4.4126  150.348   6.2241  162.772   6.2566 -12.42400 8.825236 
1 1 1   12    9   10 o  105.294   4.8205  105.294   4.8205  ?   ?       ?      ? 
1 1 1   12    9   11 o  192.916   5.7771  200.021   7.1216  185.812   9.0983 14.20900 11.55410 
1 1 1   12    9   12 o   41.484   2.3475   41.021   3.2136   41.946   3.4227 -0.9257927 4.694920 
1 1 1   12    9   13 o   99.040   3.4353  117.710   3.7415   80.371   5.7626 37.33890 6.870686 
1 1 1   12    9   14 o  161.166   5.2496  161.835   8.3235  160.497   6.3992 1.338272 10.49912 
1 1 1   12    9   15 o   51.834   3.6710   16.204   6.5378   87.464   3.3409 -71.25928 7.341943 
1 1 1   12    9   16 o   58.563   4.2551   21.839   7.6171   95.287   3.7953 -73.44833 8.510252 
1 1 1   12    9   17 o   63.754   3.1413   54.824   4.6529   72.685   4.2217 -17.86091 6.282670 
1 1 1   12    9   18 o  127.712   5.9438  127.712   5.9438  ?   ?       ?      ? 
1 1 1   12    9   19 o  122.201   5.1713  154.706   6.3158   89.697   8.1902 65.00906 10.34257 
1 1 1   12    9   20 o   81.549   3.3328   87.626   4.1879   75.472   5.1858 12.15426 6.665661 
1 1 1   12    9   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9   22 o   59.651   4.9167  ?   ?    59.651   4.9167      ?      ? 
1 1 1   12    9   23 o   48.290   3.1589   47.781   4.2268   48.799   4.6956 -1.018520 6.317810 
1 1 1   12    9   24 o  119.540   4.6265  115.973   6.0534  123.108   6.9982 -7.134827 9.253046 
1 1 1   12    9   25 o   38.487   3.9930   42.348   4.5565   34.626   6.5587 7.722168 7.986078 
1 1 1   12    9   26 o   26.214   4.4165   18.657   6.8313   33.771   5.5995 -15.11391 8.832908 
1 1 1   12    9   27 o   22.826   4.8037   15.043   6.4075   30.610   7.1586 -15.56742 9.607396 
1 1 1   12    9   28 o   66.624   3.2109   63.993   4.6921   69.254   4.3846 -5.260815 6.421819 
1 1 1   12    9   29 o   31.061   4.7172   29.464   6.4777   32.658   6.8590 -3.193628 9.434339 
1 1 1   12    9   30 o   38.929   5.8683   41.464   9.2656   36.395   7.2038 5.068291 11.73653 
1 1 1   12    9   31 f   23.734   5.6608   12.163   5.6342   35.305   9.8201 -23.14217 11.32163 
1 1 1   12    9   32 o   21.190   4.9615   11.289   5.4229   31.090   8.3102 -19.80038 9.923031 
1 1 1   12    9   33 o   23.951   5.2286   29.305   6.9267   18.597   7.8340 10.70718 10.45712 
1 1 1   12   10    0 o  189.816   5.2992  211.379   7.1124  168.253   7.8575 43.12576 10.59845 
1 1 1   12   10    1 o  320.026   11.462  258.318   15.473  381.735   16.914 -123.4173 22.92398 
1 1 1   12   10    2 o   81.548   4.2882   43.768   6.9617  119.329   5.0089 -75.56159 8.576438 
1 1 1   12   10    3 o  122.542   5.4046   83.024   7.5272  162.059   7.7576 -79.03556 10.80920 
1 1 1   12   10    4 o   72.185   2.7089   60.135   4.1820   84.234   3.4443 -24.09864 5.417770 
1 1 1   12   10    5 o  359.857   22.506  ?   ?   359.857   22.506      ?      ? 
1 1 1   12   10    6 o   82.010   3.2185   55.892   5.1934  108.128   3.8030 -52.23605 6.436952 
1 1 1   12   10    7 o  225.185   6.5760  233.985   8.8295  216.385   9.7477 17.60001 13.15209 
1 1 1   12   10    8 o  178.152   5.2795  167.172   7.6974  189.131   7.2279 -21.95845 10.55905 
1 1 1   12   10    9 o   54.487   3.3540   54.487   3.3540  ?   ?       ?      ? 
1 1 1   12   10   10 f   91.792   5.8234   27.312   10.656  156.273   4.7000 -128.9608 11.64688 
1 1 1   12   10   11 o   39.971   2.4899   41.249   3.6327   38.694   3.4061 2.555122 4.979751 
1 1 1   12   10   12 o  117.780   3.7278  121.877   4.9055  113.682   5.6144 8.195351 7.455580 
1 1 1   12   10   13 o   91.615   2.8155   94.633   3.6652   88.596   4.2749 6.037117 5.631048 
1 1 1   12   10   14 o   28.365   2.7444   26.357   3.9519   30.373   3.8092 -4.015488 5.488897 
1 1 1   12   10   15 o  161.762   4.8327  167.492   6.6798  156.031   6.9856 11.46042 9.665306 
1 1 1   12   10   16 o   73.377   2.9191   74.298   3.5879   72.456   4.6056 1.842430 5.838168 
1 1 1   12   10   17 o   24.207   3.8730   25.381   4.8304   23.033   6.0554 2.347490 7.746001 
1 1 1   12   10   18 o  205.695   7.4409  200.603   10.606  210.788   10.439 -10.18555 14.88182 
1 1 1   12   10   19 o   68.328   3.2696   68.738   4.5083   67.918   4.7369 0.8199463 6.539297 
1 1 1   12   10   20 o  177.483   7.1416  200.933   9.4564  154.033   10.705 46.90018 14.28328 
1 1 1   12   10   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10   23 o   51.271   4.5901   17.978   7.1046   84.564   5.8140 -66.58604 9.180263 
1 1 1   12   10   24 o   95.580   5.2352   58.546   7.8104  132.614   6.9734 -74.06799 10.47045 
1 1 1   12   10   25 o   48.833   3.3878   46.472   4.4136   51.194   5.1408 -4.721245 6.775505 
1 1 1   12   10   26 o   65.021   3.0315   64.369   4.1759   65.673   4.3957 -1.304756 6.063011 
1 1 1   12   10   27 o   82.286   3.6937   83.665   5.3323   80.907   5.1127 2.758316 7.387375 
1 1 1   12   10   28 o   48.686   3.4946   51.880   4.3427   45.492   5.4763 6.387585 6.989151 
1 1 1   12   10   29 o   31.424   4.6337   21.297   7.2837   41.551   5.7299 -20.25359 9.267373 
1 1 1   12   10   30 o   21.733   5.2703   17.492   6.8861   25.973   7.9803 -8.480934 10.54058 
1 1 1   12   10   31 o   18.970   5.1082   17.876   6.9594   20.064   7.4794 -2.187313 10.21641 
1 1 1   12   10   32 o   15.000   4.6260   14.789   6.4869   15.212   6.5971 -0.4225769 9.252072 
1 1 1   12   10   33 o   16.985   5.0166   17.323   7.1085   16.648   7.0804 0.6743813 10.03311 
1 1 1   12   11    0 o  159.651   5.9416  119.059   9.2227  200.243   7.4936 -81.18467 11.88329 
1 1 1   12   11    1 o   52.411   1.8890   50.780   2.7682   54.041   2.5712 -3.260544 3.778086 
1 1 1   12   11    2 o  115.148   3.5019  133.051   4.7096   97.246   5.1839 35.80512 7.003817 
1 1 1   12   11    3 o   75.479   2.9178   75.799   4.0408   75.159   4.2102 0.6405029 5.835576 
1 1 1   12   11    4 o   35.857   1.9189   37.438   2.6018   34.275   2.8214 3.163109 3.837884 
1 1 1   12   11    5 o   27.411   2.3720   23.460   3.8366   31.362   2.7902 -7.902222 4.743957 
1 1 1   12   11    6 o   90.850   3.0122  106.264   3.6181   75.435   4.8168 30.82813 6.024334 
1 1 1   12   11    7 o  225.085   6.4398  237.620   8.7534  212.551   9.4478 25.06920 12.87954 
1 1 1   12   11    8 f  152.552   5.4853  116.215   8.2637  188.889   7.2156 -72.67406 10.97059 
1 1 1   12   11    9 o  134.500   4.6469  173.529   5.5792   95.472   7.4329 78.05750 9.293860 
1 1 1   12   11   10 o   77.010   3.2011   70.328   4.0408   83.693   4.9657 -13.36462 6.402105 
1 1 1   12   11   11 o   33.655   3.0795   14.132   5.2603   53.177   3.2034 -39.04485 6.158946 
1 1 1   12   11   12 o  217.822   6.1190  226.632   8.0988  209.012   9.1750 17.61989 12.23807 
1 1 1   12   11   13 o  132.271   3.8764  131.146   5.1342  133.396   5.8093 -2.250885 7.752880 
1 1 1   12   11   14 o   39.322   2.7384   28.016   4.1864   50.628   3.5312 -22.61231 5.476845 
1 1 1   12   11   15 o   94.514   6.1829   32.916   11.152  156.112   5.3433 -123.1961 12.36582 
1 1 1   12   11   16 o   38.942   3.3276   15.237   5.7981   62.647   3.2670 -47.41031 6.655186 
1 1 1   12   11   17 f   41.562   3.5051   12.451   5.5711   70.674   4.2551 -58.22324 7.010195 
1 1 1   12   11   18 o  133.303   5.0037  132.510   6.7945  134.095   7.3473 -1.585358 10.00742 
1 1 1   12   11   19 o   18.616   4.4009   21.319   6.1343   15.914   6.3119 5.404557 8.801716 
1 1 1   12   11   20 o  102.764   4.1443  105.737   5.4159   99.791   6.2745 5.945587 8.288601 
1 1 1   12   11   21 o   95.881   3.1976   94.172   5.0385   97.591   3.9385 -3.418831 6.395159 
1 1 1   12   11   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   11   23 o   34.639   4.7355   33.184   6.8375   36.093   6.5536 -2.908409 9.471065 
1 1 1   12   11   24 o   17.222   4.5492   11.925   5.4095   22.519   7.3157 -10.59392 9.098461 
1 1 1   12   11   25 o   36.274   4.2893   14.934   6.4173   57.613   5.6932 -42.67874 8.578672 
1 1 1   12   11   26 o   31.065   3.9860   13.858   6.1876   48.272   5.0266 -34.41354 7.972066 
1 1 1   12   11   27 f   35.839   4.3689   17.410   7.2030   54.268   4.9465 -36.85875 8.737889 
1 1 1   12   11   28 o   24.491   4.7290   16.909   7.0938   32.074   6.2555 -15.16476 9.458000 
1 1 1   12   11   29 o   18.885   4.9590   14.243   6.3045   23.527   7.6563 -9.283428 9.917954 
1 1 1   12   11   30 o   25.868   5.2744   22.225   7.6093   29.511   7.3058 -7.285978 10.54870 
1 1 1   12   11   31 o   32.471   5.0011   34.501   6.2229   30.440   7.8306 4.061674 10.00212 
1 1 1   12   11   32 o   19.993   5.1537   21.752   7.4178   18.234   7.1566 3.517395 10.30734 
1 1 1   12   11   33 o   16.410   4.9393   16.540   6.9894   16.280   6.9810 0.2603741 9.878593 
1 1 1   12   12    0 o   76.755   2.0333   77.429   2.4224   76.080   3.2664 1.349075 4.066589 
1 1 1   12   12    1 o   27.230   1.8210   28.810   2.6510   25.650   2.4971 3.160448 3.641908 
1 1 1   12   12    2 o   27.434   1.9329   29.808   2.6013   25.060   2.8596 4.748083 3.865748 
1 1 1   12   12    3 o  191.206   10.718   96.250   18.894  286.161   10.125 -189.9113 21.43642 
1 1 1   12   12    4 o  330.814   11.464  341.404   13.490  320.225   18.538 21.17896 22.92705 
1 1 1   12   12    5 o  161.186   4.7713  162.150   7.0723  160.221   6.4065 1.929321 9.542604 
1 1 1   12   12    6 o  137.975   4.2955  135.087   5.8125  140.862   6.3262 -5.775116 8.591040 
1 1 1   12   12    7 o   54.259   2.4714   64.172   3.0406   44.347   3.8970 19.82507 4.942836 
1 1 1   12   12    8 o  115.844   3.6617  119.829   4.6424  111.859   5.6640 7.969917 7.323497 
1 1 1   12   12    9 o   35.876   3.2329   15.334   5.5436   56.419   3.3280 -41.08520 6.465816 
1 1 1   12   12   10 o  101.365   3.0471  103.964   4.0790   98.767   4.5279 5.196968 6.094223 
1 1 1   12   12   11 o   82.027   5.6067   25.540   9.8051  138.514   5.4405 -112.9739 11.21336 
1 1 1   12   12   12 o   79.606   2.6692   79.984   3.5745   79.229   3.9652 0.7551270 5.338482 
1 1 1   12   12   13 o   31.715   3.0867   14.968   5.4576   48.462   2.8855 -33.49479 6.173474 
1 1 1   12   12   14 o   55.465   2.4262   56.780   3.4836   54.151   3.3780 2.628639 4.852425 
1 1 1   12   12   15 o   49.530   2.4779   50.054   3.1745   49.006   3.8055 1.048683 4.955765 
1 1 1   12   12   16 o  104.987   4.0282   81.724   6.3966  128.249   4.8978 -46.52515 8.056410 
1 1 1   12   12   17 o   53.697   4.0709   20.730   7.1023   86.664   3.9808 -65.93305 8.141887 
1 1 1   12   12   18 o   78.547   5.7911   25.143   9.5794  131.951   6.5100 -106.8074 11.58215 
1 1 1   12   12   19 o   37.934   3.1764   34.986   4.2611   40.881   4.7118 -5.895248 6.352831 
1 1 1   12   12   20 o   40.112   3.3058   41.176   4.4794   39.048   4.8629 2.127468 6.611597 
1 1 1   12   12   21 o  181.841   7.1872  180.375   9.7625  183.308   10.551 -2.932922 14.37431 
1 1 1   12   12   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   12   23 o   21.904   7.1856  ?   ?    21.904   7.1856      ?      ? 
1 1 1   12   12   24 o   77.907   3.6298   77.045   4.3366   78.770   5.8221 -1.725021 7.259671 
1 1 1   12   12   25 f   21.331   4.8813   19.395   6.6942   23.267   7.1061 -3.872206 9.762648 
1 1 1   12   12   26 o   44.439   3.4872   39.714   4.8963   49.164   4.9668 -9.450336 6.974484 
1 1 1   12   12   27 o   33.487   4.2698   31.065   6.5030   35.908   5.5350 -4.843287 8.539622 
1 1 1   12   12   28 o   20.584   4.9131   24.907   7.3240   16.261   6.5508 8.645174 9.826184 
1 1 1   12   12   29 o   30.427   4.8253   32.223   6.4186   28.630   7.2067 3.593559 9.650627 
1 1 1   12   12   30 o   19.513   5.1821   19.735   7.1273   19.291   7.5245 0.4440136 10.36418 
1 1 1   12   12   31 o   24.738   5.4078   26.688   7.1094   22.787   8.1506 3.900534 10.81556 
1 1 1   12   12   32 o   20.864   5.5124   25.605   8.4314   16.124   7.1035 9.480850 11.02487 
1 1 1   12   12   33 o   28.268   7.1876   32.054   11.029   24.481   9.2206 7.572191 14.37529 
1 1 1   12   13    0 o  105.465   2.9903  109.924   3.2319  101.007   5.0322 8.916275 5.980655 
1 1 1   12   13    1 o   46.402   1.5321   51.648   1.7782   41.157   2.4955 10.49033 3.064216 
1 1 1   12   13    2 o  146.586   3.6756  145.356   4.5067  147.816   5.8077 -2.460037 7.351203 
1 1 1   12   13    3 o   65.401   1.9905   67.357   2.9786   63.444   2.6412 3.913170 3.980965 
1 1 1   12   13    4 o  130.237   4.0945  140.772   5.2251  119.702   6.3053 21.07030 8.188910 
1 1 1   12   13    5 o   82.085   3.5590   51.555   5.8794  112.614   4.0125 -61.05944 7.118088 
1 1 1   12   13    6 o  153.284   5.0249  153.943   7.0242  152.625   7.1875 1.317657 10.04988 
1 1 1   12   13    7 o   85.179   2.6246   88.250   3.8779   82.108   3.5377 6.141182 5.249193 
1 1 1   12   13    8 o  104.300   7.2159   33.983   12.690  174.618   6.8723 -140.6349 14.43172 
1 1 1   12   13    9 o   87.431   5.4181   42.276   8.8844  132.586   6.2042 -90.30972 10.83625 
1 1 1   12   13   10 o  207.431   8.5912  207.431   8.5912  ?   ?       ?      ? 
1 1 1   12   13   11 o  156.517   5.3063  204.443   5.8173  108.590   8.8762 95.85347 10.61261 
1 1 1   12   13   12 o   72.713   3.7425   39.564   6.5617  105.862   3.6012 -66.29832 7.484919 
1 1 1   12   13   13 o  200.016   5.5214  203.452   7.3477  196.580   8.2434 6.871521 11.04273 
1 1 1   12   13   14 o   64.874   3.1266   41.799   5.0330   87.950   3.7110 -46.15190 6.253176 
1 1 1   12   13   15 o   62.773   2.6418   63.364   3.7984   62.181   3.6727 1.182350 5.283676 
1 1 1   12   13   16 o   58.058   2.6283   57.179   3.6338   58.938   3.7984 -1.758961 5.256620 
1 1 1   12   13   17 o   81.322   5.4756   36.655   9.4092  125.988   5.6029 -89.33267 10.95111 
1 1 1   12   13   18 o   74.036   4.7332  ?   ?    74.036   4.7332      ?      ? 
1 1 1   12   13   19 o   66.258   3.0761   64.195   4.0060   68.321   4.6692 -4.125710 6.152194 
1 1 1   12   13   20 o  121.009   4.4667  116.932   5.3931  125.086   7.1218 -8.153313 8.933385 
1 1 1   12   13   21 o   41.383   3.6162   35.724   5.0944   47.042   5.1336 -11.31849 7.232394 
1 1 1   12   13   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   13   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   13   24 o   32.287   4.2577   19.231   6.5455   45.342   5.4469 -26.11076 8.515455 
1 1 1   12   13   25 o   21.280   4.7840   14.793   6.3612   27.768   7.1470 -12.97476 9.567928 
1 1 1   12   13   26 o   16.908   4.8190   16.379   6.6234   17.436   7.0014 -1.056566 9.637912 
1 1 1   12   13   27 o   25.416   4.5929   15.797   6.6230   35.035   6.3652 -19.23785 9.185804 
1 1 1   12   13   28 o   19.155   5.7768   24.505   9.7045   13.804   6.2695 10.70142 11.55358 
1 1 1   12   13   29 f   18.691   5.6927   20.437   8.9364   16.944   7.0547 3.492943 11.38543 
1 1 1   12   13   30 f   42.596   5.4835   41.780   9.5096   43.411   5.4629 -1.631294 10.96705 
1 1 1   12   13   31 o   14.928   4.6417   16.599   6.9464   13.258   6.1588 3.341039 9.283501 
1 1 1   12   13   32 o   30.091   4.6385   16.986   7.1092   43.197   5.9601 -26.21132 9.277064 
1 1 1   12   13   33 o   15.172   4.8025   16.242   7.1143   14.102   6.4530 2.140194 9.604909 
1 1 1   12   14    0 o  170.280   4.2164  171.271   5.0248  169.289   6.7723 1.981873 8.432828 
1 1 1   12   14    1 o   58.858   1.5458   59.902   1.8880   57.814   2.4481 2.088341 3.091566 
1 1 1   12   14    2 o  126.715   3.5815  139.257   3.6992  114.174   6.1340 25.08225 7.163078 
1 1 1   12   14    3 f  161.860   4.1977  166.970   5.8276  156.749   6.0434 10.22054 8.395417 
1 1 1   12   14    4 o  130.945   4.1406  146.527   5.0398  115.364   6.5710 31.16280 8.281207 
1 1 1   12   14    5 o  102.058   3.4225   84.124   4.9155  119.991   4.7637 -35.86739 6.845047 
1 1 1   12   14    6 o   53.632   3.7749   21.648   6.9337   85.616   2.9873 -63.96809 7.549862 
1 1 1   12   14    7 o  105.554   3.5900  111.583   4.4148   99.525   5.6624 12.05749 7.180042 
1 1 1   12   14    8 o   55.569   2.2190   65.475   2.7532   45.664   3.4808 19.81051 4.438057 
1 1 1   12   14    9 o   70.452   3.5403   70.452   3.5403  ?   ?       ?      ? 
1 1 1   12   14   10 o   67.510   4.9278   24.342   8.4803  110.679   5.0216 -86.33731 9.855535 
1 1 1   12   14   11 o   93.055   3.2919   77.888   4.7000  108.222   4.6105 -30.33348 6.583796 
1 1 1   12   14   12 o  180.655   5.2952  179.935   7.0661  181.376   7.8885 -1.440353 10.59050 
1 1 1   12   14   13 f   30.955   3.2182   13.759   5.4453   48.150   3.4316 -34.39085 6.436388 
1 1 1   12   14   14 o   41.653   2.6830   52.673   3.0566   30.633   4.4104 22.03955 5.366076 
1 1 1   12   14   15 o   29.999   3.4903   15.240   5.6144   44.757   4.1483 -29.51770 6.980677 
1 1 1   12   14   16 o   95.334   2.9138   91.411   4.4037   99.256   3.8170 -7.844933 5.827674 
1 1 1   12   14   17 o   41.637   3.4377   27.618   5.7884   55.656   3.7103 -28.03800 6.875484 
1 1 1   12   14   18 o   62.282   2.8529   63.882   3.8091   60.682   4.2483 3.200241 5.705887 
1 1 1   12   14   19 o  126.738   5.1639  122.355   7.1254  131.120   7.4761 -8.764328 10.32777 
1 1 1   12   14   20 o   60.800   4.2742   34.698   6.9678   86.903   4.9524 -52.20525 8.548457 
1 1 1   12   14   21 o   40.132   3.9860   13.790   6.0486   66.473   5.1930 -52.68246 7.971992 
1 1 1   12   14   22 f   70.100   3.3192   70.060   4.0233   70.140   5.2802 -0.7949066E-01 6.638359 
1 1 1   12   14   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   14   24 o   66.458   3.3629   69.866   3.7976   63.050   5.5511 6.815456 6.725767 
1 1 1   12   14   25 o   45.018   3.5567   38.549   5.2015   51.487   4.8523 -12.93859 7.113356 
1 1 1   12   14   26 o   46.824   4.4730   26.306   7.7843   67.342   4.4085 -41.03616 8.945948 
1 1 1   12   14   27 o   43.524   4.2762   19.903   7.4893   67.145   4.1294 -47.24162 8.552329 
1 1 1   12   14   28 o   29.200   4.0035   13.682   6.0210   44.718   5.2781 -31.03604 8.006946 
1 1 1   12   14   29 o   17.329   4.9969   17.144   6.8775   17.514   7.2510 -0.3695335 9.993835 
1 1 1   12   14   30 o   25.325   4.9290   16.995   7.0336   33.655   6.9071 -16.65966 9.857978 
1 1 1   12   14   31 o   34.743   4.2444   14.863   6.5620   54.623   5.3851 -39.76072 8.488822 
1 1 1   12   14   32 o   22.956   5.2817   15.180   6.6324   30.732   8.2216 -15.55181 10.56333 
1 1 1   12   14   33 o   13.291   4.4114   13.488   6.3283   13.093   6.1477 0.3951168 8.822784 
1 1 1   12   15    0 o  108.674   3.1729  108.220   3.5225  109.127   5.2784 -0.9069214 6.345807 
1 1 1   12   15    1 o  102.258   2.5850  101.479   3.2390  103.036   4.0296 -1.557045 5.169979 
1 1 1   12   15    2 o   45.422   1.5904   48.965   1.7784   41.879   2.6373 7.086441 3.180873 
1 1 1   12   15    3 o   91.439   2.4170   97.640   2.6364   85.237   4.0519 12.40256 4.834048 
1 1 1   12   15    4 f   56.665   1.9952   59.698   2.1237   53.632   3.3784 6.065765 3.990456 
1 1 1   12   15    5 o  167.570   4.6441  173.027   6.2769  162.113   6.8462 10.91501 9.288213 
1 1 1   12   15    6 o   40.911   2.0422   41.217   2.9995   40.606   2.7723 0.6107750 4.084429 
1 1 1   12   15    7 o  145.882   4.8136  155.433   5.7078  136.332   7.7527 19.10109 9.627198 
1 1 1   12   15    8 o  131.015   4.2455  111.908   6.0319  150.122   5.9760 -38.21350 8.490950 
1 1 1   12   15    9 o  151.651   4.6386  162.538   5.5836  140.763   7.4088 21.77548 9.277278 
1 1 1   12   15   10 o   77.194   2.3864   75.522   3.5004   78.866   3.2444 -3.343170 4.772765 
1 1 1   12   15   11 o   64.672   2.3175   71.649   3.0109   57.696   3.5237 13.95250 4.634904 
1 1 1   12   15   12 f  134.572   3.8142  134.791   5.1295  134.353   5.6464 0.4377136 7.628463 
1 1 1   12   15   13 f   78.656   5.0586   32.540   9.3212  124.772   3.9336 -92.23191 10.11718 
1 1 1   12   15   14 o   32.586   2.8953   33.348   3.7163   31.824   4.4407 1.524269 5.790533 
1 1 1   12   15   15 o   57.244   4.1746   16.709   7.0904   97.778   4.4083 -81.06969 8.349113 
1 1 1   12   15   16 o  168.191   5.6483  162.108   6.9823  174.274   8.8804 -12.16571 11.29667 
1 1 1   12   15   17 o   61.411   4.6777   19.237   7.8231  103.585   5.1304 -84.34798 9.355338 
1 1 1   12   15   18 o  178.003   6.2519  165.896   8.6178  190.109   9.0597 -24.21350 12.50372 
1 1 1   12   15   19 o  120.035   6.8151   68.164   10.951  171.906   8.1156 -103.7412 13.63018 
1 1 1   12   15   20 o   98.192   7.2389   28.550   11.749  167.834   8.4595 -139.2831 14.47781 
1 1 1   12   15   21 o   86.476   3.7062   83.834   5.1267   89.117   5.3536 -5.283188 7.412437 
1 1 1   12   15   22 o   25.010   4.8620   21.450   6.5302   28.570   7.2050 -7.120794 9.723935 
1 1 1   12   15   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   15   24 o   65.672   5.0247  ?   ?    65.672   5.0247      ?      ? 
1 1 1   12   15   25 o   43.266   3.6401   44.170   4.7809   42.362   5.4905 1.807671 7.280277 
1 1 1   12   15   26 o   82.291   3.4799   89.318   4.8077   75.264   5.0324 14.05430 6.959823 
1 1 1   12   15   27 o   34.441   4.2706   28.202   6.6962   40.680   5.3023 -12.47749 8.541242 
1 1 1   12   15   28 f   36.015   4.2740   18.700   7.2333   53.330   4.5547 -34.63021 8.547906 
1 1 1   12   15   29 o   26.104   4.4513   15.002   6.5615   37.206   6.0170 -22.20481 8.902679 
1 1 1   12   15   30 o   14.828   4.6177   13.158   5.9787   16.498   7.0391 -3.339725 9.235447 
1 1 1   12   15   31 o   14.587   4.5578   13.844   6.2358   15.329   6.6489 -1.484394 9.115511 
1 1 1   12   15   32 o   17.105   4.9071   12.602   5.9471   21.609   7.8072 -9.006431 9.814285 
1 1 1   12   15   33 o   14.783   4.7326   14.059   6.5091   15.507   6.8720 -1.447964 9.465293 
1 1 1   12   16    0 o   97.806   3.2389   97.806   3.2389  ?   ?       ?      ? 
1 1 1   12   16    1 o  174.200   4.6390  163.501   6.4765  184.898   6.6435 -21.39635 9.277991 
1 1 1   12   16    2 o  120.466   3.0004  120.279   3.4906  120.652   4.8811 -0.3736038 6.000799 
1 1 1   12   16    3 o  102.933   3.0717  105.608   4.2382  100.257   4.4472 5.350845 6.143306 
1 1 1   12   16    4 o  110.786   3.2380  125.276   3.1441   96.295   5.6615 28.98145 6.475987 
1 1 1   12   16    5 o  107.616   3.2190  108.320   4.6213  106.912   4.4824 1.408173 6.438006 
1 1 1   12   16    6 o  134.846   3.9955  139.491   5.2192  130.201   6.0510 9.289993 7.990938 
1 1 1   12   16    7 o   86.665   2.7769   90.822   3.6097   82.508   4.2209 8.313477 5.553863 
1 1 1   12   16    8 o  170.713   4.8080  171.010   6.4470  170.416   7.1347 0.5933228 9.615990 
1 1 1   12   16    9 o  204.884   5.8943  219.490   7.2632  190.277   9.2854 29.21281 11.78867 
1 1 1   12   16   10 o  194.607   5.5745  196.071   7.4395  193.142   8.3039 2.928726 11.14902 
1 1 1   12   16   11 o  190.191   5.6492  206.444   6.7326  173.938   9.0734 32.50638 11.29844 
1 1 1   12   16   12 o   67.039   2.4517   72.631   3.3565   61.447   3.5745 11.18488 4.903384 
1 1 1   12   16   13 o   29.701   2.9312   11.150   4.9657   48.252   3.1160 -37.10232 5.862355 
1 1 1   12   16   14 o  119.645   3.8934  125.363   5.0034  113.926   5.9665 11.43652 7.786766 
1 1 1   12   16   15 o   60.619   2.5565   59.409   3.3911   61.829   3.8266 -2.419777 5.112915 
1 1 1   12   16   16 o   98.999   5.4713   63.433   7.5198  134.566   7.9493 -71.13304 10.94254 
1 1 1   12   16   17 o  188.651   7.0459  184.919   8.4862  192.383   11.250 -7.463943 14.09183 
1 1 1   12   16   18 o   92.560   5.1371   52.501   7.9512  132.620   6.5068 -80.11865 10.27421 
1 1 1   12   16   19 o  101.476   4.2294  105.352   5.4924   97.601   6.4330 7.751137 8.458707 
1 1 1   12   16   20 o   79.990   3.8046   75.983   4.6926   83.996   5.9899 -8.012383 7.609145 
1 1 1   12   16   21 o   57.435   4.7742   19.477   7.8484   95.392   5.4381 -75.91517 9.548333 
1 1 1   12   16   22 o   23.820   4.7038   25.042   6.3165   22.598   6.9716 2.444540 9.407510 
1 1 1   12   16   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   16   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   16   25 o   14.286   4.4507   13.814   6.1588   14.759   6.4268 -0.9452133 8.901407 
1 1 1   12   16   26 o   79.215   4.5898   77.193   7.8948   81.238   4.6835 -4.044411 9.179511 
1 1 1   12   16   27 o   14.875   4.5796   15.039   6.4380   14.712   6.5149 0.3268681 9.159250 
1 1 1   12   16   28 o   25.676   5.1795   24.183   7.2163   27.170   7.4320 -2.987310 10.35898 
1 1 1   12   16   29 o   18.651   5.6783   15.191   6.5381   22.111   9.2856 -6.920110 11.35651 
1 1 1   12   16   30 f   14.768   4.5914   15.878   6.6547   13.657   6.3277 2.220810 9.182837 
1 1 1   12   16   31 o   35.505   4.6129   13.960   6.3888   57.050   6.6558 -43.09040 9.225832 
1 1 1   12   16   32 o   18.646   5.2651   18.298   7.1397   18.993   7.7403 -0.6946869 10.53026 
1 1 1   12   16   33 o   13.976   4.4845   15.610   6.8194   12.343   5.8256 3.267074 8.968917 
1 1 1   12   17    0 o  153.180   5.0794  153.180   5.0794  ?   ?       ?      ? 
1 1 1   12   17    1 o   81.790   2.1454   82.142   2.6472   81.439   3.3768 0.7032318 4.290714 
1 1 1   12   17    2 o   15.144   2.6114   10.749   4.1168   19.540   3.2140 -8.791003 5.222802 
1 1 1   12   17    3 o   73.601   2.1285   81.070   2.4367   66.131   3.4907 14.93918 4.257067 
1 1 1   12   17    4 o   70.429   2.0339   71.444   2.8483   69.414   2.9042 2.030304 4.067863 
1 1 1   12   17    5 o   46.116   1.8244   47.797   2.0441   44.434   3.0225 3.362854 3.648820 
1 1 1   12   17    6 o   70.195   2.1155   70.112   2.4472   70.278   3.4514 -0.1662369 4.230969 
1 1 1   12   17    7 o   89.358   2.7335   86.865   3.7595   91.851   3.9692 -4.985779 5.466997 
1 1 1   12   17    8 o   96.914   3.3036   94.878   4.0940   98.950   5.1859 -4.072083 6.607188 
1 1 1   12   17    9 o  103.576   3.4849   86.625   5.1542  120.527   4.6916 -33.90168 6.969723 
1 1 1   12   17   10 o   81.903   2.7459   70.239   3.9898   93.566   3.7739 -23.32606 5.491899 
1 1 1   12   17   11 o  106.937   3.1269  102.866   4.5074  111.007   4.3351 -8.140114 6.253767 
1 1 1   12   17   12 o   43.005   2.4397   41.035   3.5230   44.975   3.3758 -3.940029 4.879344 
1 1 1   12   17   13 o  212.230   6.0923  205.490   9.3819  218.969   7.7745 -13.47902 12.18454 
1 1 1   12   17   14 o   70.316   4.9554   22.716   8.8966  117.916   4.3674 -95.19963 9.910844 
1 1 1   12   17   15 o  127.039   4.1694  126.432   5.6094  127.646   6.1701 -1.214012 8.338782 
1 1 1   12   17   16 o  172.393   6.5010  185.962   7.9037  158.823   10.324 27.13921 13.00201 
1 1 1   12   17   17 o   86.802   4.2033   55.753   6.6371  117.851   5.1595 -62.09748 8.406649 
1 1 1   12   17   18 o   29.187   4.2125   26.415   6.1128   31.959   5.7979 -5.543591 8.425077 
1 1 1   12   17   19 o   42.210   3.7715   27.498   6.3508   56.922   4.0697 -29.42480 7.542912 
1 1 1   12   17   20 o   74.843   3.4917   75.736   4.7368   73.951   5.1313 1.784592 6.983363 
1 1 1   12   17   21 f   86.543   3.7724   81.318   4.6475   91.768   5.9435 -10.45059 7.544809 
1 1 1   12   17   22 o   51.593   4.5097   24.812   7.3758   78.374   5.1912 -53.56252 9.019467 
1 1 1   12   17   23 o   75.862   3.8248   76.044   4.8478   75.680   5.9173 0.3638000 7.649588 
1 1 1   12   17   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   17   25 o   26.206   3.8483   12.300   5.6871   40.112   5.1861 -27.81213 7.696654 
1 1 1   12   17   26 o   18.191   5.0590   16.850   6.9162   19.533   7.3853 -2.683123 10.11808 
1 1 1   12   17   27 o   72.709   3.2323   74.924   4.5350   70.495   4.6070 4.428291 6.464597 
1 1 1   12   17   28 o   44.626   3.6483   41.362   5.6164   47.890   4.6581 -6.528191 7.296649 
1 1 1   12   17   29 o   14.770   4.5701   12.717   5.9609   16.824   6.9290 -4.107101 9.140216 
1 1 1   12   17   30 o   18.973   4.6634   12.158   5.6750   25.787   7.4015 -13.62929 9.326734 
1 1 1   12   17   31 o   25.786   4.8459   14.402   6.3770   37.170   7.2982 -22.76739 9.691780 
1 1 1   12   17   32 o   19.645   5.8962   13.254   6.0434   26.035   10.126 -12.78121 11.79245 
1 1 1   12   17   33 o   18.260   5.4013   15.900   7.7311   20.621   7.5449 -4.720561 10.80253 
1 1 1   12   18    0 o   45.790   2.2904   45.790   2.2904  ?   ?       ?      ? 
1 1 1   12   18    1 o   95.539   2.7981   95.539   2.7981  ?   ?       ?      ? 
1 1 1   12   18    2 f  102.911   2.8262   97.474   3.8609  108.348   4.1284 -10.87315 5.652412 
1 1 1   12   18    3 o  120.817   3.2332  127.851   3.8469  113.784   5.1976 14.06665 6.466400 
1 1 1   12   18    4 o   69.628   1.9126   70.118   2.4754   69.138   2.9162 0.9794769 3.825120 
1 1 1   12   18    5 o  128.013   3.1515  118.749   3.7135  137.277   5.0930 -18.52779 6.303056 
1 1 1   12   18    6 o   96.520   2.7577   95.286   4.3059   97.753   3.4465 -2.466133 5.515309 
1 1 1   12   18    7 o   91.172   2.7044   98.857   2.6878   83.487   4.6938 15.37024 5.408845 
1 1 1   12   18    8 o   64.391   1.8601   64.222   2.2229   64.559   2.9829 -0.3378220 3.720114 
1 1 1   12   18    9 o   43.680   2.1117   45.265   3.2278   42.094   2.7236 3.170265 4.223365 
1 1 1   12   18   10 o   28.680   2.6933   28.564   4.0758   28.796   3.5217 -0.2323112 5.386568 
1 1 1   12   18   11 o   80.926   2.8495   81.213   3.7258   80.639   4.3124 0.5743484 5.698951 
1 1 1   12   18   12 o   35.853   3.2696   18.356   6.0777   53.351   2.4127 -34.99521 6.539119 
1 1 1   12   18   13 o  126.909   4.5362  102.352   6.7416  151.465   6.0711 -49.11313 9.072330 
1 1 1   12   18   14 o  107.356   3.6218  105.473   4.6825  109.239   5.5266 -3.766258 7.243547 
1 1 1   12   18   15 o   83.776   3.1735   84.836   4.0356   82.715   4.8988 2.120262 6.347045 
1 1 1   12   18   16 o   17.926   4.5321   16.227   6.1735   19.626   6.6370 -3.399477 9.064301 
1 1 1   12   18   17 o  139.990   4.8133  142.436   5.7690  137.544   7.7066 4.891708 9.626669 
1 1 1   12   18   18 o   50.614   4.3541   20.987   7.3873   80.240   4.6111 -59.25309 8.708263 
1 1 1   12   18   19 o   25.804   4.6531   26.726   5.8503   24.882   7.2375 1.844229 9.306295 
1 1 1   12   18   20 o   32.194   3.7168   17.305   6.7056   47.083   3.2082 -29.77868 7.433529 
1 1 1   12   18   21 f   60.224   3.2253   58.637   3.9340   61.812   5.1120 -3.174728 6.450551 
1 1 1   12   18   22 o   16.606   4.6170   15.113   6.2543   18.100   6.7933 -2.986983 9.233928 
1 1 1   12   18   23 o   37.710   4.2615   19.411   6.8871   56.008   5.0208 -36.59725 8.522963 
1 1 1   12   18   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   18   25 o   52.355   5.0206  ?   ?    52.355   5.0206      ?      ? 
1 1 1   12   18   26 o   29.617   4.1823   15.159   6.6419   44.075   5.0845 -28.91615 8.364588 
1 1 1   12   18   27 o   67.027   4.0761   65.934   6.4498   68.120   4.9858 -2.185669 8.152217 
1 1 1   12   18   28 o   53.883   3.4069   52.851   4.8814   54.915   4.7539 -2.064201 6.813750 
1 1 1   12   18   29 o   48.677   4.6554   29.069   8.1561   68.286   4.4911 -39.21639 9.310805 
1 1 1   12   18   30 o   34.385   4.4777   16.123   7.1199   52.646   5.4318 -36.52357 8.955336 
1 1 1   12   18   31 o   22.238   5.2295   14.775   6.7568   29.702   7.9835 -14.92682 10.45901 
1 1 1   12   18   32 o   15.081   5.1245   18.089   8.4746   12.073   5.7639 6.016380 10.24899 
1 1 1   12   18   33 o   17.327   5.0695   18.223   7.2845   16.431   7.0522 1.791880 10.13890 
1 1 1   12   19    0 o  113.339   3.4611  113.339   3.4611  ?   ?       ?      ? 
1 1 1   12   19    1 o   93.745   3.1596   93.745   3.1596  ?   ?       ?      ? 
1 1 1   12   19    2 o   93.287   3.4833   93.287   3.4833  ?   ?       ?      ? 
1 1 1   12   19    3 o   33.083   1.9775   31.639   2.5921   34.528   2.9872 -2.888844 3.955031 
1 1 1   12   19    4 o   71.932   1.8354   70.043   2.2304   73.821   2.9154 -3.777794 3.670759 
1 1 1   12   19    5 o   61.572   1.7781   60.343   2.1984   62.800   2.7952 -2.457355 3.556126 
1 1 1   12   19    6 o   33.710   1.8672   30.410   2.4820   37.011   2.7902 -6.600357 3.734355 
1 1 1   12   19    7 o   44.504   2.0058   42.795   2.3327   46.214   3.2637 -3.419041 4.011686 
1 1 1   12   19    8 o   23.936   2.5411   22.335   3.2237   25.536   3.9288 -3.200684 5.082108 
1 1 1   12   19    9 o   73.870   2.3038   75.412   3.3808   72.328   3.1307 3.083679 4.607687 
1 1 1   12   19   10 o  134.803   7.1979   71.041   13.281  198.564   5.5540 -127.5232 14.39589 
1 1 1   12   19   11 o   24.709   3.4666   17.397   6.0373   32.020   3.4089 -14.62305 6.933207 
1 1 1   12   19   12 o   41.750   2.7007   42.187   4.0449   41.314   3.5796 0.8730736 5.401402 
1 1 1   12   19   13 o   90.012   3.1233   88.015   4.2570   92.009   4.5713 -3.994080 6.246510 
1 1 1   12   19   14 o  128.438   5.2351  138.932   5.9686  117.945   8.6024 20.98610 10.47020 
1 1 1   12   19   15 o   67.816   4.6733   33.292   8.1634  102.340   4.5517 -69.04766 9.346595 
1 1 1   12   19   16 o   28.032   4.0700   32.324   5.1640   23.740   6.2923 8.583454 8.139989 
1 1 1   12   19   17 o   80.087   5.7688   22.731   9.3381  137.442   6.7761 -114.7111 11.53760 
1 1 1   12   19   18 f   83.510   3.8357   65.896   5.6040  101.123   5.2389 -35.22704 7.671474 
1 1 1   12   19   19 o   48.180   3.1783   43.065   4.5596   53.295   4.4289 -10.23060 6.356549 
1 1 1   12   19   20 o   34.694   4.1692   24.411   6.7603   44.977   4.8814 -20.56625 8.338467 
1 1 1   12   19   21 o   19.674   4.8766   24.226   7.3402   15.121   6.4222 9.105494 9.753111 
1 1 1   12   19   22 o   78.205   3.5284   74.584   4.5651   81.826   5.3813 -7.242485 7.056794 
1 1 1   12   19   23 o   42.339   3.9474   14.739   6.4499   69.940   4.5526 -55.20041 7.894792 
1 1 1   12   19   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   19   26 o   21.023   4.6079   12.909   5.8832   29.136   7.0936 -16.22696 9.215789 
1 1 1   12   19   27 o   17.128   4.9259   17.301   6.8996   16.954   7.0324 0.3463688 9.851851 
1 1 1   12   19   28 o   40.041   3.9627   37.904   5.4354   42.179   5.7678 -4.274887 7.925369 
1 1 1   12   19   29 o   37.911   4.3985   18.093   7.4895   57.729   4.6146 -39.63687 8.797041 
1 1 1   12   19   30 o   12.662   4.1794   13.600   6.1991   11.724   5.6073 1.875772 8.358857 
1 1 1   12   19   31 o   16.502   5.3517   18.806   8.5988   14.198   6.3735 4.607886 10.70330 
1 1 1   12   19   32 o   16.800   5.0712   19.091   7.7392   14.510   6.5553 4.580771 10.14232 
1 1 1   12   20    0 f  132.320   4.0584  132.320   4.0584  ?   ?       ?      ? 
1 1 1   12   20    1 o   21.381   2.5384   21.381   2.5384  ?   ?       ?      ? 
1 1 1   12   20    2 o  171.649   5.0589  171.649   5.0589  ?   ?       ?      ? 
1 1 1   12   20    3 o   61.885   2.2413   61.885   2.2413  ?   ?       ?      ? 
1 1 1   12   20    4 o   53.355   2.2663   47.932   2.4868   58.778   3.7896 -10.84690 4.532658 
1 1 1   12   20    5 o  143.038   4.8271  145.543   8.3608  140.532   4.8271 5.011383 9.654197 
1 1 1   12   20    6 o   17.253   3.1166   17.493   3.8141   17.013   4.9301 0.4793835 6.233202 
1 1 1   12   20    7 o  118.112   3.5485  127.858   4.7106  108.365   5.3083 19.49284 7.097041 
1 1 1   12   20    8 o  172.708   4.4682  167.605   6.6325  177.811   5.9892 -10.20584 8.936462 
1 1 1   12   20    9 o   98.138   2.8583   98.437   4.3105   97.839   3.7550 0.5983582 5.716617 
1 1 1   12   20   10 o   88.428   2.3549   86.773   3.5808   90.083   3.0594 -3.310204 4.709772 
1 1 1   12   20   11 o   46.363   2.4446   40.616   4.1058   52.110   2.6544 -11.49400 4.889109 
1 1 1   12   20   12 o   75.863   2.7383   76.902   3.7724   74.823   3.9702 2.079544 5.476690 
1 1 1   12   20   13 o   63.734   2.6784   63.700   3.5892   63.768   3.9765 -0.6833649E-01 5.356748 
1 1 1   12   20   14 o   90.364   6.9081   29.646   11.588  151.081   7.5234 -121.4342 13.81623 
1 1 1   12   20   15 o   58.862   3.3940   40.326   5.1779   77.397   4.3894 -37.07151 6.788040 
1 1 1   12   20   16 o   42.508   3.2283   47.866   3.8144   37.151   5.2094 10.71492 6.456602 
1 1 1   12   20   17 o   49.862   4.2883   18.919   7.4398   80.805   4.2671 -61.88571 8.576616 
1 1 1   12   20   18 o   40.678   3.3349   37.234   4.8295   44.121   4.6003 -6.886894 6.669840 
1 1 1   12   20   19 o   35.283   5.2010  ?   ?    35.283   5.2010      ?      ? 
1 1 1   12   20   20 o   16.189   4.5456   14.673   6.1659   17.706   6.6806 -3.032894 9.091191 
1 1 1   12   20   21 o   57.531   2.9962   51.967   4.2828   63.095   4.1912 -11.12796 5.992369 
1 1 1   12   20   22 o   97.994   4.0173   95.816   5.3024  100.172   6.0365 -4.355705 8.034588 
1 1 1   12   20   23 o   34.188   4.3045   20.697   7.1972   47.679   4.7240 -26.98132 8.609067 
1 1 1   12   20   24 o   35.607   4.4505   31.313   6.4581   39.900   6.1254 -8.587111 8.901031 
1 1 1   12   20   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20   26 o   31.640   3.8256   12.945   5.9039   50.335   4.8669 -37.39080 7.651257 
1 1 1   12   20   27 o   43.298   3.5650   41.737   5.1980   44.860   4.8804 -3.123089 7.130038 
1 1 1   12   20   28 o   19.346   5.0224   15.392   6.7142   23.300   7.4710 -7.908158 10.04471 
1 1 1   12   20   29 o   13.816   4.4593   14.474   6.5277   13.158   6.0770 1.316854 8.918557 
1 1 1   12   20   30 o   23.089   5.4017   14.793   6.9432   31.384   8.2767 -16.59064 10.80334 
1 1 1   12   20   31 o   15.913   4.7859   14.336   6.5134   17.489   7.0140 -3.152663 9.571856 
1 1 1   12   20   32 o   16.358   5.1714   16.249   7.3510   16.468   7.2757 -0.2193604 10.34274 
1 1 1   12   21    0 o  124.717   4.1769  124.717   4.1769  ?   ?       ?      ? 
1 1 1   12   21    1 o   54.861   1.8762   54.861   1.8762  ?   ?       ?      ? 
1 1 1   12   21    2 o   82.403   2.9243   82.403   2.9243  ?   ?       ?      ? 
1 1 1   12   21    3 o  100.635   3.1589  100.635   3.1589  ?   ?       ?      ? 
1 1 1   12   21    4 o   59.181   1.8272   58.983   2.0115   59.380   3.0511 -0.3973694 3.654494 
1 1 1   12   21    5 o   52.409   1.7250   50.052   2.3816   54.767   2.4961 -4.715153 3.450016 
1 1 1   12   21    6 o   78.644   1.9661   78.623   2.4907   78.664   3.0428 -0.4100037E-01 3.932188 
1 1 1   12   21    7 o  161.383   3.9829  158.383   4.8181  164.383   6.3435 -6.000458 7.965812 
1 1 1   12   21    8 o   59.473   1.9459   58.539   2.3638   60.406   3.0918 -1.866642 3.891876 
1 1 1   12   21    9 o   16.294   3.3758   19.024   4.3134   13.565   5.1942 5.458729 6.751627 
1 1 1   12   21   10 o   58.268   2.4125   58.230   3.0536   58.305   3.7359 -0.7430649E-01 4.825052 
1 1 1   12   21   11 o   62.975   2.5042   65.775   3.1005   60.175   3.9332 5.600468 5.008344 
1 1 1   12   21   12 f   81.479   2.6789   81.479   2.6789  ?   ?       ?      ? 
1 1 1   12   21   13 o   18.184   4.1974   21.817   6.1006   14.551   5.7668 7.266054 8.394826 
1 1 1   12   21   14 o   44.849   2.9031   45.148   4.0993   44.551   4.1120 0.5969505 5.806266 
1 1 1   12   21   15 o   33.424   3.4891   27.276   5.6033   39.571   4.1592 -12.29549 6.978233 
1 1 1   12   21   16 o   81.742   3.4876   81.268   4.7647   82.217   5.0943 -0.9489975 6.975257 
1 1 1   12   21   17 o   58.870   3.0368   55.692   3.9950   62.047   4.5748 -6.354897 6.073638 
1 1 1   12   21   18 o   44.746   3.2692   39.063   4.8819   50.428   4.3494 -11.36464 6.538369 
1 1 1   12   21   19 o   60.853   3.1169   61.409   3.9345   60.297   4.8354 1.112080 6.233875 
1 1 1   12   21   20 o   44.273   3.6881   32.644   6.1336   55.902   4.0974 -23.25781 7.376273 
1 1 1   12   21   21 o   39.796   3.2960   41.400   4.3230   38.191   4.9764 3.209007 6.591909 
1 1 1   12   21   22 o   29.822   4.1288   17.232   6.9030   42.412   4.5316 -25.18008 8.257536 
1 1 1   12   21   23 o   25.836   4.3908   16.534   6.7381   35.137   5.6317 -18.60271 8.781641 
1 1 1   12   21   24 o   40.309   3.8116   33.649   6.0123   46.968   4.6868 -13.31892 7.623228 
1 1 1   12   21   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   21   26 o   15.676   6.8379  ?   ?    15.676   6.8379      ?      ? 
1 1 1   12   21   27 o   20.617   4.9274   16.534   6.4401   24.700   7.4593 -8.165150 9.854753 
1 1 1   12   21   28 o   28.020   4.3397   15.414   6.4810   40.626   5.7730 -25.21199 8.679378 
1 1 1   12   21   29 o   38.148   5.9248   34.291   10.377   42.005   5.7205 -7.714420 11.84956 
1 1 1   12   21   30 o   34.479   5.6538   40.561   7.5863   28.398   8.3850 12.16331 11.30754 
1 1 1   12   21   31 o   16.450   5.1042   16.142   7.0365   16.758   7.3960 -0.6157093 10.20844 
1 1 1   12   22    0 o   8.5669   3.8992   8.5669   3.8992  ?   ?       ?      ? 
1 1 1   12   22    1 o   32.711   2.7463   32.711   2.7463  ?   ?       ?      ? 
1 1 1   12   22    2 o   64.157   2.5990   64.157   2.5990  ?   ?       ?      ? 
1 1 1   12   22    3 o   33.524   2.3994   33.524   2.3994  ?   ?       ?      ? 
1 1 1   12   22    4 o  120.470   4.0127  120.470   4.0127  ?   ?       ?      ? 
1 1 1   12   22    5 o   14.963   3.9871   11.608   4.6721   18.319   6.4620 -6.710743 7.974122 
1 1 1   12   22    6 o   38.951   2.0518   32.706   2.7498   45.195   3.0460 -12.48862 4.103633 
1 1 1   12   22    7 o   46.374   1.8141   42.370   2.5816   50.377   2.5492 -8.007465 3.628108 
1 1 1   12   22    8 o  140.501   4.3265  139.907   4.3757  141.095   7.4652 -1.187851 8.653079 
1 1 1   12   22    9 o   39.336   2.2397   37.961   2.5285   40.712   3.6976 -2.751736 4.479466 
1 1 1   12   22   10 o   67.874   2.2962   66.604   2.6509   69.143   3.7500 -2.539513 4.592387 
1 1 1   12   22   11 o   88.976   2.6745   87.338   3.1329   90.614   4.3354 -3.276184 5.348918 
1 1 1   12   22   12 o   71.639   2.6081   69.629   3.5079   73.650   3.8606 -4.021881 5.216278 
1 1 1   12   22   13 o   57.072   2.4932   60.625   2.3404   53.518   4.4031 7.106960 4.986441 
1 1 1   12   22   14 o   16.122   3.8653   13.638   4.5185   18.606   6.2726 -4.968809 7.730631 
1 1 1   12   22   15 o   52.524   3.9737   23.750   6.6897   81.299   4.2906 -57.54868 7.947388 
1 1 1   12   22   16 o   21.655   4.2838   16.373   6.4618   26.937   5.6257 -10.56456 8.567616 
1 1 1   12   22   17 o   49.964   3.1296   58.226   4.0357   41.701   4.7846 16.52486 6.259278 
1 1 1   12   22   18 o   56.442   4.9767   20.918   8.0939   91.966   5.7932 -71.04897 9.953481 
1 1 1   12   22   19 o  116.203   4.3322  111.388   5.8132  121.017   6.4247 -9.628593 8.664329 
1 1 1   12   22   20 o   46.634   4.0604   16.448   7.0191   76.820   4.0841 -60.37123 8.120808 
1 1 1   12   22   21 o   12.746   4.0831   12.777   5.7896   12.716   5.7592 0.6195641E-01 8.166264 
1 1 1   12   22   22 o   18.464   4.6468   14.702   6.2246   22.225   6.9012 -7.523067 9.293667 
1 1 1   12   22   23 o   46.705   3.4922   52.754   4.3383   40.655   5.4737 12.09857 6.984368 
1 1 1   12   22   24 f   39.284   4.3260   24.040   7.4509   54.529   4.3980 -30.48865 8.652029 
1 1 1   12   22   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   22   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   22   27 o   22.672   5.1606   17.738   7.1964   27.606   7.3985 -9.867380 10.32113 
1 1 1   12   22   28 o   25.818   5.9840   26.224   9.4917   25.413   7.2899 0.8104744 11.96805 
1 1 1   12   22   29 o   37.643   4.4950   33.462   6.7730   41.824   5.9115 -8.361168 8.989937 
1 1 1   12   22   30 o   16.334   4.7108   11.640   5.5757   21.028   7.5945 -9.388243 9.421544 
1 1 1   12   22   31 o   15.969   4.9883   13.614   6.3881   18.325   7.6631 -4.710673 9.976563 
1 1 1   12   23    0 o   68.493   2.5383   68.493   2.5383  ?   ?       ?      ? 
1 1 1   12   23    1 o   38.742   2.6568   38.742   2.6568  ?   ?       ?      ? 
1 1 1   12   23    2 o  109.521   3.6170  109.521   3.6170  ?   ?       ?      ? 
1 1 1   12   23    3 o  108.920   3.0377  108.920   3.0377  ?   ?       ?      ? 
1 1 1   12   23    4 o  105.437   3.4591  105.437   3.4591  ?   ?       ?      ? 
1 1 1   12   23    5 f   64.787   3.4201   64.787   3.4201  ?   ?       ?      ? 
1 1 1   12   23    6 o   72.329   2.2735   73.569   2.8465   71.090   3.5458 2.479248 4.546998 
1 1 1   12   23    7 o   88.961   2.4546   89.000   2.7710   88.921   4.0525 0.7864380E-01 4.909296 
1 1 1   12   23    8 o   30.915   2.3757   30.256   3.0080   31.573   3.6781 -1.316309 4.751432 
1 1 1   12   23    9 o   30.032   2.2843   30.961   2.9709   29.103   3.4707 1.858473 4.568556 
1 1 1   12   23   10 o   88.260   3.0006   97.697   3.5179   78.823   4.8621 18.87455 6.001297 
1 1 1   12   23   11 o  100.277   3.2086  107.344   3.2962   93.210   5.5061 14.13381 6.417289 
1 1 1   12   23   12 o   92.090   3.0827   92.335   3.2150   91.845   5.2608 0.4900742 6.165421 
1 1 1   12   23   13 o   34.825   2.4929   30.146   3.3305   39.505   3.7101 -9.359243 4.985724 
1 1 1   12   23   14 o   42.719   2.4863   42.253   2.6541   43.184   4.2051 -0.9302711 4.972627 
1 1 1   12   23   15 o   28.788   2.8495   29.173   3.2532   28.402   4.6792 0.7704163 5.698972 
1 1 1   12   23   16 f   44.391   4.9253  ?   ?    44.391   4.9253      ?      ? 
1 1 1   12   23   17 o   80.270   3.4778   69.971   4.9129   90.569   4.9238 -20.59816 6.955596 
1 1 1   12   23   18 f   60.618   2.9784   59.182   4.3484   62.053   4.0713 -2.871010 5.956836 
1 1 1   12   23   19 o   37.938   4.1172   23.033   7.1925   52.842   4.0090 -29.80918 8.234378 
1 1 1   12   23   20 o   30.841   4.0860   32.293   5.8791   29.390   5.6762 2.902466 8.172073 
1 1 1   12   23   21 o   42.491   4.2501   23.074   7.6188   61.907   3.7695 -38.83301 8.500266 
1 1 1   12   23   22 o   64.270   3.0386   63.314   4.4429   65.227   4.1465 -1.912838 6.077284 
1 1 1   12   23   23 f   35.930   4.1444   20.867   7.1353   50.993   4.2180 -30.12669 8.288799 
1 1 1   12   23   24 o   42.449   4.1858   17.151   7.1963   67.747   4.2775 -50.59526 8.371610 
1 1 1   12   23   25 o   24.020   4.9451   27.647   6.9670   20.393   7.0198 7.253910 9.890290 
1 1 1   12   23   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   23   27 o   25.949   4.9107   22.100   7.3639   29.798   6.4987 -7.698738 9.821400 
1 1 1   12   23   28 o   18.899   4.8208   17.736   6.9101   20.062   6.7237 -2.326118 9.641508 
1 1 1   12   23   29 o   15.525   4.7084   16.863   7.0070   14.188   6.2912 2.675590 9.416846 
1 1 1   12   23   30 o   20.896   5.7393   20.137   8.7966   21.655   7.3743 -1.518187 11.47870 
1 1 1   12   24    0 o   59.866   2.5984   59.866   2.5984  ?   ?       ?      ? 
1 1 1   12   24    1 o   64.880   2.7675   64.880   2.7675  ?   ?       ?      ? 
1 1 1   12   24    2 o   52.693   2.5381   52.693   2.5381  ?   ?       ?      ? 
1 1 1   12   24    3 o   52.987   2.5325   52.987   2.5325  ?   ?       ?      ? 
1 1 1   12   24    4 o   25.604   3.5626   25.604   3.5626  ?   ?       ?      ? 
1 1 1   12   24    5 o   12.441   4.8149   12.441   4.8149  ?   ?       ?      ? 
1 1 1   12   24    6 o   95.097   3.2247   95.097   3.2247  ?   ?       ?      ? 
1 1 1   12   24    7 o  103.567   3.0659  103.360   3.5733  103.774   4.9831 -0.4136124 6.131859 
1 1 1   12   24    8 o   30.979   2.3961   31.506   2.8596   30.453   3.8455 1.053064 4.792194 
1 1 1   12   24    9 o   60.512   2.4196   59.395   3.6407   61.630   3.1879 -2.235008 4.839193 
1 1 1   12   24   10 o   71.676   2.2713   70.150   2.8159   73.202   3.5644 -3.051842 4.542531 
1 1 1   12   24   11 o   94.254   3.4167   93.039   3.2460   95.469   6.0133 -2.429535 6.833459 
1 1 1   12   24   12 o   78.989   2.5447   76.971   2.6515   81.006   4.3442 -4.035049 5.089485 
1 1 1   12   24   13 o   45.996   2.5180   46.773   2.4274   45.220   4.4124 1.553806 5.036017 
1 1 1   12   24   14 o   57.165   2.3247   56.774   2.6313   57.557   3.8330 -0.7833366 4.649299 
1 1 1   12   24   15 o   47.876   2.4808   50.517   2.9345   45.234   4.0009 5.282558 4.961658 
1 1 1   12   24   16 f   32.109   2.9642   33.066   3.2956   31.152   4.9280 1.914181 5.928454 
1 1 1   12   24   17 o   30.426   3.6269   32.656   4.2873   28.196   5.8513 4.459917 7.253822 
1 1 1   12   24   18 o   15.540   4.4598   14.874   6.2862   16.205   6.3278 -1.331175 8.919513 
1 1 1   12   24   19 o   12.919   4.0057   15.053   6.2161   10.786   5.0542 4.266240 8.011495 
1 1 1   12   24   20 o   19.522   4.3727   13.857   6.0603   25.188   6.3051 -11.33145 8.745428 
1 1 1   12   24   21 o   26.537   4.4600   22.545   6.6732   30.529   5.9191 -7.984175 8.920082 
1 1 1   12   24   22 o   45.585   4.1431   29.804   7.0960   61.367   4.2787 -31.56317 8.286124 
1 1 1   12   24   23 o   28.462   5.5445   27.776   9.2871   29.147   6.0595 -1.370674 11.08907 
1 1 1   12   24   24 o   27.345   4.6147   27.856   6.7248   26.833   6.3214 1.022770 9.229486 
1 1 1   12   24   25 o   23.916   4.0628   14.088   6.2621   33.744   5.1781 -19.65609 8.125662 
1 1 1   12   24   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   24   27 o   26.340   6.9477  ?   ?    26.340   6.9477      ?      ? 
1 1 1   12   24   28 o   14.789   4.4353   12.753   5.9631   16.825   6.5674 -4.071442 8.870681 
1 1 1   12   24   29 o   20.663   4.9495   24.484   7.2142   16.841   6.7784 7.643242 9.899061 
1 1 1   12   24   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25    0 o   26.358   2.9479   26.358   2.9479  ?   ?       ?      ? 
1 1 1   12   25    1 o   14.059   4.8695   14.059   4.8695  ?   ?       ?      ? 
1 1 1   12   25    2 o   43.897   2.3993   43.897   2.3993  ?   ?       ?      ? 
1 1 1   12   25    3 o   41.567   2.7580   41.567   2.7580  ?   ?       ?      ? 
1 1 1   12   25    4 o   24.443   3.1561   24.443   3.1561  ?   ?       ?      ? 
1 1 1   12   25    5 o   49.740   2.6768   49.740   2.6768  ?   ?       ?      ? 
1 1 1   12   25    6 o   33.942   3.0084   33.942   3.0084  ?   ?       ?      ? 
1 1 1   12   25    7 o   50.987   2.6310   50.987   2.6310  ?   ?       ?      ? 
1 1 1   12   25    8 o   41.996   2.0679   42.010   2.4827   41.983   3.3077 0.2677155E-01 4.135790 
1 1 1   12   25    9 o   69.789   2.4976   71.309   3.5236   68.268   3.5405 3.040771 4.995110 
1 1 1   12   25   10 o   45.175   2.2267   44.195   2.5170   46.154   3.6738 -1.959419 4.453309 
1 1 1   12   25   11 o   24.903   3.0702   21.815   4.0563   27.991   4.6099 -6.176620 6.140433 
1 1 1   12   25   12 o   55.299   2.8634   56.901   2.4804   53.697   5.1619 3.203224 5.726878 
1 1 1   12   25   13 o   21.227   3.6170   20.559   4.3310   21.895   5.7942 -1.336065 7.233939 
1 1 1   12   25   14 o   56.377   2.2186   56.215   2.3530   56.538   3.7620 -0.3234558 4.437258 
1 1 1   12   25   15 o   20.756   4.2595   17.924   5.7741   23.589   6.2635 -5.665203 8.518926 
1 1 1   12   25   16 o   30.018   3.2963   27.332   4.9161   32.704   4.3925 -5.371874 6.592572 
1 1 1   12   25   17 o   21.967   3.8093   19.847   4.9942   24.086   5.7535 -4.238638 7.618678 
1 1 1   12   25   18 o   61.091   2.6759   60.092   3.4237   62.090   4.1134 -1.998016 5.351768 
1 1 1   12   25   19 o   34.096   3.5392   27.521   5.2702   40.672   4.7253 -13.15130 7.078399 
1 1 1   12   25   20 o   15.267   4.4000   17.832   6.6786   12.702   5.7304 5.130528 8.800075 
1 1 1   12   25   21 o   25.485   4.1576   15.772   6.6379   35.198   5.0080 -19.42681 8.315148 
1 1 1   12   25   22 o   20.857   4.9060   23.286   7.1669   18.429   6.7016 4.857115 9.812048 
1 1 1   12   25   23 o   27.119   4.7426   26.217   7.1092   28.020   6.2793 -1.803284 9.485289 
1 1 1   12   25   24 o   21.698   4.4313   13.114   6.0532   30.282   6.4732 -17.16843 8.862520 
1 1 1   12   25   25 o   41.005   4.0176   42.191   5.2297   39.819   6.1004 2.372765 8.035234 
1 1 1   12   25   26 o   16.102   6.8703   16.102   6.8703  ?   ?       ?      ? 
1 1 1   12   25   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   25   28 o   13.920   4.3195   12.983   5.9039   14.858   6.3069 -1.874679 8.639050 
1 1 1   12   25   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   26    0 o   11.913   4.7495   11.913   4.7495  ?   ?       ?      ? 
1 1 1   12   26    1 o   43.493   2.5554   43.493   2.5554  ?   ?       ?      ? 
1 1 1   12   26    2 o   11.227   4.6782   11.227   4.6782  ?   ?       ?      ? 
1 1 1   12   26    3 o   23.804   3.7766   23.804   3.7766  ?   ?       ?      ? 
1 1 1   12   26    4 o   39.558   2.8942   39.558   2.8942  ?   ?       ?      ? 
1 1 1   12   26    5 o   48.047   2.6248   48.047   2.6248  ?   ?       ?      ? 
1 1 1   12   26    6 o   46.516   2.7342   46.516   2.7342  ?   ?       ?      ? 
1 1 1   12   26    7 o   82.998   3.0493   82.998   3.0493  ?   ?       ?      ? 
1 1 1   12   26    8 o   43.777   2.7670   43.777   2.7670  ?   ?       ?      ? 
1 1 1   12   26    9 o   33.753   2.3173   33.221   2.8803   34.285   3.6309 -1.064934 4.634590 
1 1 1   12   26   10 o   42.937   2.1200   43.206   2.5490   42.667   3.3883 0.5395584 4.240018 
1 1 1   12   26   11 o   16.906   3.6717   17.598   4.7719   16.215   5.5815 1.383144 7.343308 
1 1 1   12   26   12 o   29.974   2.7440   27.934   3.3623   32.015   4.3374 -4.080912 5.487967 
1 1 1   12   26   13 o   14.370   3.8643   12.146   4.8214   16.593   6.0403 -4.447123 7.728615 
1 1 1   12   26   14 o   70.392   3.3015   75.280   5.2119   65.504   4.0541 9.776611 6.602981 
1 1 1   12   26   15 o   39.411   2.5830   39.091   2.8445   39.732   4.3125 -0.6415062 5.166086 
1 1 1   12   26   16 o   14.318   4.3587   12.956   5.4438   15.680   6.8087 -2.724011 8.717369 
1 1 1   12   26   17 o   13.092   3.9807   10.993   5.0020   15.192   6.1939 -4.198393 7.961449 
1 1 1   12   26   18 o   11.181   3.6099   9.7246   4.3850   12.638   5.7357 -2.912948 7.219875 
1 1 1   12   26   19 f   30.602   3.4399   33.141   4.1120   28.062   5.5157 5.079710 6.879739 
1 1 1   12   26   20 o   15.744   4.3144   13.714   5.7157   17.774   6.4644 -4.060699 8.628893 
1 1 1   12   26   21 o   40.149   4.2536   40.762   3.8185   39.537   7.6021 1.224316 8.507185 
1 1 1   12   26   22 f   20.605   4.8307   15.410   6.5534   25.799   7.0989 -10.38964 9.661352 
1 1 1   12   26   23 o   15.851   4.5506   18.618   6.9237   13.084   5.9072 5.534763 9.101248 
1 1 1   12   26   24 o   15.609   4.3252   11.386   5.4116   19.832   6.7488 -8.446052 8.650491 
1 1 1   12   26   25 o   27.226   5.9050   24.021   9.4537   30.430   7.0785 -6.408758 11.81006 
1 1 1   12   26   26 o   16.276   4.7795   14.185   6.4586   18.368   7.0471 -4.182726 9.559041 
1 1 1   12   26   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   26   28 o   11.712   5.4926  ?   ?    11.712   5.4926      ?      ? 
1 1 1   12   27    0 o   39.017   2.9464   39.017   2.9464  ?   ?       ?      ? 
1 1 1   12   27    1 o   31.846   3.2172   31.846   3.2172  ?   ?       ?      ? 
1 1 1   12   27    2 o   35.218   2.8416   35.218   2.8416  ?   ?       ?      ? 
1 1 1   12   27    3 o   48.268   2.8104   48.268   2.8104  ?   ?       ?      ? 
1 1 1   12   27    4 o   24.611   4.0590   24.611   4.0590  ?   ?       ?      ? 
1 1 1   12   27    5 o   22.125   4.6820   22.125   4.6820  ?   ?       ?      ? 
1 1 1   12   27    6 o   28.978   3.6594   28.978   3.6594  ?   ?       ?      ? 
1 1 1   12   27    7 o   55.224   2.4424   55.224   2.4424  ?   ?       ?      ? 
1 1 1   12   27    8 o   11.766   4.7788   11.766   4.7788  ?   ?       ?      ? 
1 1 1   12   27    9 o   17.297   5.3470   17.297   5.3470  ?   ?       ?      ? 
1 1 1   12   27   10 o   44.989   2.4632   44.078   3.3762   45.899   3.5877 -1.821079 4.926483 
1 1 1   12   27   11 o   62.000   2.7351   61.794   3.0315   62.205   4.5535 -0.4106712 5.470273 
1 1 1   12   27   12 o   40.283   2.7560   36.992   4.0242   43.573   3.7668 -6.580879 5.512049 
1 1 1   12   27   13 o   17.834   3.8957   22.394   5.6060   13.273   5.4109 9.121224 7.791382 
1 1 1   12   27   14 o   18.358   4.2178   16.643   5.8660   20.074   6.0620 -3.431278 8.435570 
1 1 1   12   27   15 o   13.850   3.9717   11.773   4.8712   15.927   6.2745 -4.153804 7.943403 
1 1 1   12   27   16 o   18.218   4.3544   17.967   5.9234   18.469   6.3840 -0.5015640 8.708755 
1 1 1   12   27   17 o   20.984   4.4760   20.366   6.0850   21.603   6.5658 -1.237047 8.951927 
1 1 1   12   27   18 o   33.412   3.1161   26.673   4.3466   40.150   4.4662 -13.47672 6.232218 
1 1 1   12   27   19 o   21.551   4.2010   20.449   5.0485   22.652   6.7160 -2.203131 8.401972 
1 1 1   12   27   20 o   17.831   4.5482   16.923   6.1434   18.738   6.7084 -1.814827 9.096354 
1 1 1   12   27   21 o   41.905   3.1978   44.531   3.8390   39.279   5.1153 5.252583 6.395645 
1 1 1   12   27   22 o   26.751   4.0985   19.801   6.3573   33.701   5.1746 -13.90037 8.197063 
1 1 1   12   27   23 o   15.171   4.5544   15.291   6.5642   15.051   6.3152 0.2392826 9.108820 
1 1 1   12   27   24 o   15.957   4.2587   12.709   5.1854   19.206   6.7571 -6.497044 8.517447 
1 1 1   12   27   25 o   12.600   4.1198   12.664   5.9315   12.537   5.7192 0.1273766 8.239647 
1 1 1   12   27   26 f   18.045   5.0058   21.458   7.8321   14.632   6.2361 6.825266 10.01157 
1 1 1   12   27   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   28    0 o   15.181   5.2363   15.181   5.2363  ?   ?       ?      ? 
1 1 1   12   28    1 o   29.419   3.5997   29.419   3.5997  ?   ?       ?      ? 
1 1 1   12   28    2 o   19.461   5.4419   19.461   5.4419  ?   ?       ?      ? 
1 1 1   12   28    3 o   43.484   3.2483   43.484   3.2483  ?   ?       ?      ? 
1 1 1   12   28    4 o   19.082   4.5343   19.082   4.5343  ?   ?       ?      ? 
1 1 1   12   28    5 o   16.651   4.6692   16.651   4.6692  ?   ?       ?      ? 
1 1 1   12   28    6 o   27.081   3.4975   27.081   3.4975  ?   ?       ?      ? 
1 1 1   12   28    7 o   53.116   2.4709   53.116   2.4709  ?   ?       ?      ? 
1 1 1   12   28    8 o   46.808   2.9825   46.808   2.9825  ?   ?       ?      ? 
1 1 1   12   28    9 o   19.625   5.0121   19.625   5.0121  ?   ?       ?      ? 
1 1 1   12   28   10 o   15.431   5.7771   15.431   5.7771  ?   ?       ?      ? 
1 1 1   12   28   11 o   17.957   4.1738   18.196   5.6842   17.718   6.1134 0.4785690 8.347658 
1 1 1   12   28   12 o   23.013   3.8533   23.692   5.3113   22.333   5.5841 1.358999 7.706619 
1 1 1   12   28   13 o   17.465   4.0517   13.784   5.6289   21.145   5.8293 -7.360956 8.103434 
1 1 1   12   28   14 f   23.226   3.9697   20.578   5.8965   25.875   5.3167 -5.296949 7.939479 
1 1 1   12   28   15 o   40.602   2.5729   38.431   3.6795   42.773   3.5974 -4.342716 5.145868 
1 1 1   12   28   16 f   16.720   4.4090   15.161   5.8532   18.279   6.5952 -3.118155 8.817981 
1 1 1   12   28   17 o   15.361   4.3923   15.479   6.0510   15.243   6.3684 0.2354317 8.784668 
1 1 1   12   28   18 o   19.594   4.4228   15.454   5.9446   23.735   6.5504 -8.281511 8.845679 
1 1 1   12   28   19 o   20.290   4.1979   21.437   5.0553   19.142   6.7032 2.295887 8.395742 
1 1 1   12   28   20 f   19.144   4.3016   17.641   5.3725   20.648   6.7195 -3.006477 8.603187 
1 1 1   12   28   21 o   32.833   3.8462   36.549   4.1932   29.116   6.4489 7.433123 7.692322 
1 1 1   12   28   22 o   30.910   3.9524   29.744   4.9516   32.076   6.1619 -2.331577 7.904879 
1 1 1   12   28   23 o   18.205   4.5779   13.980   5.8819   22.430   7.0165 -8.449999 9.155753 
1 1 1   12   28   24 o   13.144   3.9286   12.813   5.0850   13.475   5.9899 -0.6621122 7.857287 
1 1 1   12   28   25 o   14.002   4.1267   13.670   5.5212   14.333   6.1347 -0.6621113 8.253406 
1 1 1   12   28   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   29    0 o   53.995   2.5844   53.995   2.5844  ?   ?       ?      ? 
1 1 1   12   29    1 f   38.727   3.7001   38.727   3.7001  ?   ?       ?      ? 
1 1 1   12   29    2 o   17.514   5.7437   17.514   5.7437  ?   ?       ?      ? 
1 1 1   12   29    3 o   19.357   5.5439   19.357   5.5439  ?   ?       ?      ? 
1 1 1   12   29    4 o   43.257   3.4844   43.257   3.4844  ?   ?       ?      ? 
1 1 1   12   29    5 o   48.150   3.2039   48.150   3.2039  ?   ?       ?      ? 
1 1 1   12   29    6 o   29.859   3.8697   29.859   3.8697  ?   ?       ?      ? 
1 1 1   12   29    7 o   14.546   5.9439   14.546   5.9439  ?   ?       ?      ? 
1 1 1   12   29    8 o   32.427   3.8605   32.427   3.8605  ?   ?       ?      ? 
1 1 1   12   29    9 o   41.991   2.7471   41.991   2.7471  ?   ?       ?      ? 
1 1 1   12   29   10 o   21.523   4.7351   21.523   4.7351  ?   ?       ?      ? 
1 1 1   12   29   11 o   19.986   5.8269   19.986   5.8269  ?   ?       ?      ? 
1 1 1   12   29   12 o   38.694   2.5577   40.474   3.3551   36.914   3.8613 3.560715 5.115317 
1 1 1   12   29   13 o   35.342   2.8185   35.059   3.8272   35.625   4.1387 -0.5654030 5.637044 
1 1 1   12   29   14 o   27.809   3.4714   25.874   5.1713   29.745   4.6326 -3.870853 6.942877 
1 1 1   12   29   15 o   28.260   3.5932   31.018   4.4197   25.501   5.6665 5.517218 7.186329 
1 1 1   12   29   16 o   37.459   2.7359   29.310   3.9533   45.609   3.7831 -16.29959 5.471762 
1 1 1   12   29   17 o   16.627   4.3524   18.015   6.1480   15.240   6.1624 2.774979 8.704801 
1 1 1   12   29   18 o   18.664   4.3441   14.339   5.8507   22.990   6.4229 -8.650697 8.688170 
1 1 1   12   29   19 o   11.750   3.6533   11.364   4.8988   12.136   5.4210 -0.7719755 7.306576 
1 1 1   12   29   20 o   37.579   3.0620   36.823   3.5812   38.336   4.9677 -1.512821 6.124022 
1 1 1   12   29   21 o   24.316   4.1359   26.206   5.0474   22.427   6.5533 3.778303 8.271757 
1 1 1   12   29   22 o   16.861   4.3622   20.595   6.4622   13.127   5.8614 7.468276 8.724478 
1 1 1   12   29   23 o   27.677   4.0163   22.911   5.5038   32.444   5.8506 -9.533722 8.032562 
1 1 1   12   29   24 o   21.285   4.1320   25.201   4.5287   17.369   6.9127 7.832850 8.264029 
1 1 1   12   30    0 o   26.018   4.9615   26.018   4.9615  ?   ?       ?      ? 
1 1 1   12   30    1 o   22.739   4.6718   22.739   4.6718  ?   ?       ?      ? 
1 1 1   12   30    2 o   17.908   5.0734   17.908   5.0734  ?   ?       ?      ? 
1 1 1   12   30    3 o   25.739   4.1847   25.739   4.1847  ?   ?       ?      ? 
1 1 1   12   30    4 o   29.625   3.3423   29.625   3.3423  ?   ?       ?      ? 
1 1 1   12   30    5 o   12.540   5.0441   12.540   5.0441  ?   ?       ?      ? 
1 1 1   12   30    6 o   32.533   3.1307   32.533   3.1307  ?   ?       ?      ? 
1 1 1   12   30    7 o   43.323   3.3839   43.323   3.3839  ?   ?       ?      ? 
1 1 1   12   30    8 o   44.776   3.9609   44.776   3.9609  ?   ?       ?      ? 
1 1 1   12   30    9 o   24.027   4.9701   24.027   4.9701  ?   ?       ?      ? 
1 1 1   12   30   10 o   20.224   4.8868   20.224   4.8868  ?   ?       ?      ? 
1 1 1   12   30   11 o   29.657   4.4084   29.657   4.4084  ?   ?       ?      ? 
1 1 1   12   30   12 o   17.293   5.9164   17.293   5.9164  ?   ?       ?      ? 
1 1 1   12   30   13 o   17.654   4.1856   15.056   5.5332   20.252   6.2818 -5.196463 8.371219 
1 1 1   12   30   14 o   26.842   4.2700   30.712   4.2384   22.972   7.4141 7.739496 8.540082 
1 1 1   12   30   15 o   14.872   4.1711   13.529   5.7003   16.214   6.0908 -2.684953 8.342155 
1 1 1   12   30   16 o   39.488   3.0040   43.404   3.7910   35.571   4.6610 7.832497 6.008027 
1 1 1   12   30   17 o   13.628   4.0786   12.147   5.4257   15.109   6.0912 -2.962451 8.157269 
1 1 1   12   30   18 o   24.337   4.2885   20.804   6.0622   27.870   6.0674 -7.065634 8.576902 
1 1 1   12   30   19 o   26.867   4.0362   31.280   3.8119   22.453   7.1156 8.827084 8.072359 
1 1 1   12   30   20 o   22.708   4.2007   20.230   5.4092   25.186   6.4282 -4.956150 8.401309 
1 1 1   12   30   21 o   15.903   4.5161   15.116   6.0870   16.690   6.6731 -1.574705 9.032262 
1 1 1   12   30   22 o   12.733   3.9981   14.385   6.0323   11.081   5.2488 3.303718 7.996185 
1 1 1   12   31    0 o   11.446   5.0322   11.446   5.0322  ?   ?       ?      ? 
1 1 1   12   31    1 o   20.034   5.8720   20.034   5.8720  ?   ?       ?      ? 
1 1 1   12   31    2 o   12.826   5.3797   12.826   5.3797  ?   ?       ?      ? 
1 1 1   12   31    3 o   31.831   4.4374   31.831   4.4374  ?   ?       ?      ? 
1 1 1   12   31    4 o   25.366   5.1860   25.366   5.1860  ?   ?       ?      ? 
1 1 1   12   31    5 o   18.090   6.1760   18.090   6.1760  ?   ?       ?      ? 
1 1 1   12   31    6 o   17.920   6.8735   17.920   6.8735  ?   ?       ?      ? 
1 1 1   12   31    7 o   13.328   5.4062   13.328   5.4062  ?   ?       ?      ? 
1 1 1   12   31    8 o   12.089   4.9495   12.089   4.9495  ?   ?       ?      ? 
1 1 1   12   31    9 o   28.205   5.6847   28.205   5.6847  ?   ?       ?      ? 
1 1 1   12   31   10 o   10.730   4.8798   10.730   4.8798  ?   ?       ?      ? 
1 1 1   12   31   11 o   21.052   4.4946   21.052   4.4946  ?   ?       ?      ? 
1 1 1   12   31   12 o   19.234   6.0264   19.234   6.0264  ?   ?       ?      ? 
1 1 1   12   31   13 o   30.942   3.6828   30.942   3.6828  ?   ?       ?      ? 
1 1 1   12   31   14 o   14.988   4.1256   17.204   6.0272   12.773   5.6350 4.430984 8.251101 
1 1 1   12   31   15 o   23.971   3.9017   23.981   4.7344   23.961   6.2031 0.1963615E-01 7.803433 
1 1 1   12   31   16 o   14.304   4.1186   12.769   5.4883   15.839   6.1426 -3.070674 8.237295 
1 1 1   12   31   17 o   16.705   4.4420   16.991   6.0673   16.419   6.4894 0.5718327 8.883996 
1 1 1   12   31   18 o   20.371   4.2656   21.942   5.4713   18.800   6.5458 3.142374 8.531256 
1 1 1   12   31   19 o   12.373   3.7276   14.068   5.4781   10.678   5.0567 3.389681 7.455158 
1 1 1   12   31   20 o   18.028   4.5182   13.981   5.8809   22.074   6.8608 -8.093228 9.036393 
1 1 1   12   32    3 o   18.376   6.0878   18.376   6.0878  ?   ?       ?      ? 
1 1 1   12   32    4 f   29.479   4.6186   29.479   4.6186  ?   ?       ?      ? 
1 1 1   12   32    5 o   27.692   5.4115   27.692   5.4115  ?   ?       ?      ? 
1 1 1   12   32    6 o   16.453   5.2105   16.453   5.2105  ?   ?       ?      ? 
1 1 1   12   32    7 o   23.780   6.0249   23.780   6.0249  ?   ?       ?      ? 
1 1 1   12   32    8 o   20.488   5.7542   20.488   5.7542  ?   ?       ?      ? 
1 1 1   12   32    9 o   14.005   5.1200   14.005   5.1200  ?   ?       ?      ? 
1 1 1   12   32   10 o   13.609   5.6003   13.609   5.6003  ?   ?       ?      ? 
1 1 1   12   32   11 o   21.842   5.4653   21.842   5.4653  ?   ?       ?      ? 
1 1 1   12   32   12 o   28.194   3.8834   28.194   3.8834  ?   ?       ?      ? 
1 1 1   12   32   13 o   17.690   6.0104   17.690   6.0104  ?   ?       ?      ? 
1 1 1   12   32   14 o   16.326   6.0558   16.326   6.0558  ?   ?       ?      ? 
1 1 1   12   32   15 o   17.679   6.1762   17.679   6.1762  ?   ?       ?      ? 
1 1 1   12   32   16 f   13.815   4.1326   14.596   5.9276   13.034   5.7598 1.562347 8.265113 
1 1 1   13  -20    0 o   14.295   4.6939   13.637   6.2510   14.954   7.0039 -1.317014 9.387757 
1 1 1   13  -20    1 o   20.136   4.6041   16.857   5.8908   23.416   7.0774 -6.559587 9.208193 
1 1 1   13  -20    2 o   13.098   4.2802   13.236   6.1962   12.961   5.9067 0.2743273 8.560469 
1 1 1   13  -19    0 o   16.828   5.0684   18.134   7.1970   15.521   7.1384 2.613275 10.13675 
1 1 1   13  -19    1 o   13.135   4.2694   12.511   5.4324   13.760   6.5880 -1.248634 8.538837 
1 1 1   13  -19    2 o   19.991   4.9709   15.346   6.7355   24.637   7.3126 -9.290689 9.941872 
1 1 1   13  -19    3 o   17.594   5.2936   17.619   7.1787   17.568   7.7819 0.5126762E-01 10.58730 
1 1 1   13  -19    4 o   21.631   5.2822   24.326   7.7147   18.936   7.2175 5.389559 10.56449 
1 1 1   13  -19    5 o   14.488   4.3095   12.983   5.4690   15.994   6.6617 -3.011329 8.619068 
1 1 1   13  -18    0 o   42.480   3.0313   45.854   3.5779   39.106   4.8942 6.747990 6.062554 
1 1 1   13  -18    1 o   24.581   5.8062   23.542   7.5222   25.620   8.8468 -2.078108 11.61248 
1 1 1   13  -18    2 o   19.131   5.0999   19.831   7.4046   18.432   7.0147 1.398829 10.19971 
1 1 1   13  -18    3 o   21.899   4.9942   21.643   5.1792   22.155   8.5407 -0.5115986 9.988373 
1 1 1   13  -18    4 o   23.209   4.5976   22.162   5.3479   24.255   7.4800 -2.092201 9.195123 
1 1 1   13  -18    5 o   20.119   5.1560   23.772   7.7955   16.466   6.7504 7.305944 10.31198 
1 1 1   13  -18    6 o   18.704   5.4224   20.298   7.5543   17.109   7.7810 3.189529 10.84486 
1 1 1   13  -18    7 o   19.789   5.4400   21.267   7.7874   18.312   7.5980 2.954781 10.87994 
1 1 1   13  -18    8 o   12.766   4.2506   12.090   5.8341   13.442   6.1834 -1.352540 8.501250 
1 1 1   13  -17    0 o   40.474   2.9366   37.987   3.8286   42.960   4.4538 -4.973232 5.873214 
1 1 1   13  -17    1 o   19.254   5.4658   17.569   7.1135   20.940   8.3004 -3.370979 10.93150 
1 1 1   13  -17    2 o   20.697   5.1662   19.660   7.3373   21.733   7.2747 -2.072710 10.33231 
1 1 1   13  -17    3 o   20.043   5.1522   16.715   5.8028   23.370   8.5152 -6.654886 10.30445 
1 1 1   13  -17    4 o   44.438   3.8686   43.090   5.6418   45.785   5.2948 -2.694965 7.737205 
1 1 1   13  -17    5 o   52.525   3.8025   57.292   5.1036   47.758   5.6381 9.534115 7.604959 
1 1 1   13  -17    6 o   20.737   5.7646   16.743   7.0780   24.731   9.1008 -7.987820 11.52916 
1 1 1   13  -17    7 o   18.854   5.2184   17.166   7.2104   20.542   7.5456 -3.376122 10.43676 
1 1 1   13  -17    8 o   14.096   4.7459   12.392   5.9466   15.800   7.3982 -3.407722 9.491838 
1 1 1   13  -17    9 o   15.921   4.7877   14.433   6.5333   17.409   7.0004 -2.976015 9.575459 
1 1 1   13  -17   10 o   12.305   4.1425   12.306   5.8697   12.305   5.8469 0.9679794E-03 8.284947 
1 1 1   13  -16    0 o   49.566   2.6109   49.167   3.4469   49.966   3.9225 -0.7993317 5.221845 
1 1 1   13  -16    1 o   40.126   4.5647   47.460   4.6065   32.792   7.8821 14.66734 9.129449 
1 1 1   13  -16    2 o   18.496   4.3223   15.811   5.6089   21.180   6.5780 -5.368567 8.644602 
1 1 1   13  -16    3 o   46.941   4.1676   44.919   5.5051   48.962   6.2585 -4.043121 8.335133 
1 1 1   13  -16    4 o   14.894   4.5601   13.791   6.2848   15.996   6.6091 -2.205382 9.120274 
1 1 1   13  -16    5 o   24.463   4.9307   25.475   4.7038   23.451   8.6673 2.023628 9.861458 
1 1 1   13  -16    6 o   21.384   4.4870   16.845   5.7193   25.922   6.9155 -9.077093 8.974094 
1 1 1   13  -16    7 o   19.483   5.3003   16.742   5.9733   22.225   8.7575 -5.482441 10.60064 
1 1 1   13  -16    8 o   37.593   3.4771   38.760   3.8081   36.426   5.8189 2.333725 6.954171 
1 1 1   13  -16    9 o   20.877   4.2784   26.090   5.1150   15.665   6.8596 10.42530 8.556726 
1 1 1   13  -16   10 o   15.796   4.6401   16.022   5.7149   15.569   7.3117 0.4522171 9.280155 
1 1 1   13  -16   11 o   23.259   4.7559   23.059   5.5517   23.458   7.7236 -0.3987961 9.511867 
1 1 1   13  -16   12 o   18.439   5.1444   17.927   7.3532   18.951   7.1965 -1.023613 10.28884 
1 1 1   13  -15    0 o   27.458   4.4150   32.391   6.0713   22.524   6.4115 9.866915 8.829994 
1 1 1   13  -15    1 o   20.824   5.3566   19.836   7.1427   21.812   7.9846 -1.975397 10.71312 
1 1 1   13  -15    2 o   22.151   4.9257   23.370   7.2768   20.932   6.6406 2.437492 9.851350 
1 1 1   13  -15    3 o   32.962   4.9974   31.152   6.6606   34.771   7.4521 -3.619738 9.994811 
1 1 1   13  -15    4 o   23.008   4.2194   22.717   5.1351   23.300   6.6965 -0.5834942 8.438780 
1 1 1   13  -15    5 o   24.831   5.7334   24.756   7.4557   24.907   8.7120 -0.1515408 11.46672 
1 1 1   13  -15    6 o   15.421   4.6004   14.543   6.4707   16.298   6.5411 -1.754766 9.200898 
1 1 1   13  -15    7 o   26.342   5.4887   18.099   7.1093   34.586   8.3643 -16.48762 10.97740 
1 1 1   13  -15    8 o   49.385   3.7783   52.045   5.1578   46.726   5.5226 5.319202 7.556575 
1 1 1   13  -15    9 o   22.855   5.9437   18.310   7.2464   27.400   9.4234 -9.090679 11.88740 
1 1 1   13  -15   10 o   15.731   4.8000   15.434   6.7587   16.029   6.8176 -0.5948648 9.599996 
1 1 1   13  -15   11 o   22.319   5.0961   27.664   7.3842   16.974   7.0252 10.68981 10.19212 
1 1 1   13  -15   12 o   15.782   4.7434   19.186   7.4859   12.378   5.8276 6.808167 9.486837 
1 1 1   13  -15   13 o   14.964   4.4025   14.267   5.6723   15.662   6.7343 -1.395613 8.804919 
1 1 1   13  -15   14 o   14.342   6.5543   14.342   6.5543  ?   ?       ?      ? 
1 1 1   13  -14    0 o   41.276   2.2613   39.527   3.3324   43.025   3.0576 -3.498398 4.522600 
1 1 1   13  -14    1 o   50.473   2.5737   50.588   3.0666   50.359   4.1342 0.2289200 5.147395 
1 1 1   13  -14    2 o   19.897   5.2584   21.196   7.2332   18.598   7.6344 2.598169 10.51678 
1 1 1   13  -14    3 o   31.387   3.5817   30.541   3.9578   32.233   5.9706 -1.691832 7.163311 
1 1 1   13  -14    4 o   21.617   5.5341   20.584   7.3135   22.651   8.3076 -2.067526 11.06816 
1 1 1   13  -14    5 o   29.821   4.6357   29.571   6.7178   30.072   6.3897 -0.5010948 9.271330 
1 1 1   13  -14    6 o   60.442   3.7590   61.270   3.6028   59.614   6.5986 1.655605 7.518093 
1 1 1   13  -14    7 o   51.301   2.8233   48.478   3.8218   54.124   4.1567 -5.645462 5.646640 
1 1 1   13  -14    8 o   19.730   5.5473   15.181   6.5996   24.279   8.9182 -9.097950 11.09456 
1 1 1   13  -14    9 o   23.672   5.3805   23.996   7.5421   23.348   7.6757 0.6476669 10.76101 
1 1 1   13  -14   10 o   16.741   4.9038   17.069   7.0359   16.413   6.8327 0.6561451 9.807614 
1 1 1   13  -14   11 o   16.708   4.4832   16.117   5.5383   17.299   7.0515 -1.182138 8.966379 
1 1 1   13  -14   12 o   14.614   4.3836   14.045   5.6514   15.182   6.7027 -1.136656 8.767267 
1 1 1   13  -14   13 o   15.585   5.0685   14.619   6.6526   16.551   7.6486 -1.932257 10.13695 
1 1 1   13  -14   14 o   15.617   4.8783   16.188   7.1502   15.046   6.6382 1.141746 9.756563 
1 1 1   13  -14   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -14   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -13    0 o   31.335   2.6508   31.279   3.7775   31.390   3.7198 -0.1110115 5.301503 
1 1 1   13  -13    1 o   62.196   2.6166   61.800   3.4266   62.592   3.9553 -0.7916412 5.233146 
1 1 1   13  -13    2 o   21.847   3.5370   17.927   5.2841   25.767   4.7032 -7.840546 7.074053 
1 1 1   13  -13    3 o   14.516   3.9398   13.832   5.4977   15.199   5.6448 -1.367423 7.879578 
1 1 1   13  -13    4 o   34.919   3.0441   30.886   3.9142   38.951   4.6632 -8.064751 6.088194 
1 1 1   13  -13    5 f   29.506   5.2973   27.701   6.9098   31.311   8.0313 -3.609922 10.59464 
1 1 1   13  -13    6 o   53.520   3.1449   51.409   4.6638   55.630   4.2201 -4.220242 6.289708 
1 1 1   13  -13    7 o   61.947   4.2342   58.520   5.3037   65.374   6.6019 -6.854942 8.468443 
1 1 1   13  -13    8 o   33.423   3.3914   31.223   4.2303   35.624   5.3020 -4.400986 6.782859 
1 1 1   13  -13    9 o   14.976   4.4355   14.891   5.3851   15.062   7.0495 -0.1701345 8.871052 
1 1 1   13  -13   10 o   53.570   2.7760   52.592   3.3748   54.548   4.4086 -1.955231 5.552075 
1 1 1   13  -13   11 o   16.949   4.5675   13.109   5.4127   20.788   7.3586 -7.679416 9.134924 
1 1 1   13  -13   12 o   13.854   4.5063   13.959   6.4831   13.748   6.2607 0.2112093 9.012638 
1 1 1   13  -13   13 o   30.493   5.2307   31.851   7.5695   29.135   7.2210 2.715921 10.46137 
1 1 1   13  -13   14 o   22.313   5.4972   24.953   6.9586   19.672   8.5121 5.281376 10.99444 
1 1 1   13  -13   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -13   16 o   19.700   7.7505  ?   ?    19.700   7.7505      ?      ? 
1 1 1   13  -13   17 o   17.981   5.0611   18.689   6.0764   17.273   8.0954 1.415491 10.12220 
1 1 1   13  -12    0 o   24.203   3.3600   26.017   4.3337   22.389   5.1359 3.628263 6.720047 
1 1 1   13  -12    1 o   56.188   2.1911   55.727   3.1545   56.649   3.0419 -0.9224396 4.382246 
1 1 1   13  -12    2 o   18.647   4.1841   17.442   5.6689   19.851   6.1555 -2.408924 8.368137 
1 1 1   13  -12    3 o   48.128   2.3834   47.910   3.4480   48.347   3.2915 -0.4373207 4.766785 
1 1 1   13  -12    4 o   28.289   3.5716   32.681   3.9600   23.898   5.9452 8.782703 7.143295 
1 1 1   13  -12    5 o   52.628   2.6818   53.482   3.5107   51.773   4.0550 1.708946 5.363588 
1 1 1   13  -12    6 o   31.219   4.5579   31.920   3.9714   30.519   8.2052 1.400345 9.115774 
1 1 1   13  -12    7 o   15.914   4.5055   13.562   6.1514   18.266   6.5847 -4.703938 9.010957 
1 1 1   13  -12    8 f   78.064   4.2272   75.845   4.8990   80.283   6.8903 -4.437637 8.454314 
1 1 1   13  -12    9 o   59.246   3.3539   55.208   5.1380   63.285   4.3122 -8.076477 6.707774 
1 1 1   13  -12   10 o   20.688   5.5653   23.013   7.8352   18.362   7.9058 4.650616 11.13069 
1 1 1   13  -12   11 o   18.184   5.0538   21.616   7.7409   14.752   6.4994 6.864053 10.10762 
1 1 1   13  -12   12 o   19.222   5.1471   14.884   6.7090   23.560   7.8077 -8.676347 10.29417 
1 1 1   13  -12   13 o   45.033   4.0039   46.855   5.9894   43.211   5.3151 3.643955 8.007703 
1 1 1   13  -12   14 o   15.556   4.4686   15.504   6.0799   15.609   6.5506 -0.1056032 8.937292 
1 1 1   13  -12   15 o   44.816   5.9820   44.816   5.9820  ?   ?       ?      ? 
1 1 1   13  -12   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -12   17 o   14.167   4.4283   11.379   5.1847   16.956   7.1805 -5.576284 8.856699 
1 1 1   13  -12   18 o   15.662   5.2399   13.449   6.4379   17.876   8.2692 -4.427547 10.47980 
1 1 1   13  -12   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -11    0 f  101.063   3.5793  100.450   5.6511  101.676   4.3944 -1.226021 7.158630 
1 1 1   13  -11    1 o   38.574   2.4446   35.429   3.4925   41.719   3.4215 -6.289913 4.889208 
1 1 1   13  -11    2 o   53.905   2.3002   54.931   3.3026   52.880   3.2026 2.050228 4.600473 
1 1 1   13  -11    3 o   57.293   2.6543   63.201   3.2927   51.386   4.1641 11.81430 5.308596 
1 1 1   13  -11    4 o   40.379   2.7242   42.412   3.3214   38.345   4.3189 4.066780 5.448324 
1 1 1   13  -11    5 o   39.394   2.7659   37.254   3.7600   41.534   4.0575 -4.279598 5.531814 
1 1 1   13  -11    6 o   25.138   3.7105   28.567   4.1953   21.709   6.1213 6.858097 7.420964 
1 1 1   13  -11    7 f   64.155   2.5909   63.691   3.4136   64.619   3.8984 -0.9279785 5.181728 
1 1 1   13  -11    8 o   60.036   3.3665   61.810   5.4519   58.262   3.9511 3.548851 6.733079 
1 1 1   13  -11    9 o   24.726   4.9753   27.892   7.2189   21.559   6.8484 6.332832 9.950521 
1 1 1   13  -11   10 o   15.581   4.7021   18.223   7.3646   12.940   5.8482 5.282975 9.404236 
1 1 1   13  -11   11 o   56.574   3.3493   55.261   5.1890   57.887   4.2361 -2.626305 6.698534 
1 1 1   13  -11   12 o   17.433   4.9836   18.215   7.4438   16.651   6.6285 1.564194 9.967274 
1 1 1   13  -11   13 o   33.176   5.1720   33.341   4.4796   33.011   9.3237 0.3300743 10.34398 
1 1 1   13  -11   14 o   36.606   3.5114   32.881   4.3116   40.332   5.5435 -7.451195 7.022835 
1 1 1   13  -11   15 o   22.614   5.5839   26.131   8.1590   19.096   7.6257 7.035561 11.16780 
1 1 1   13  -11   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -11   17 o   20.352   5.5423   21.961   8.2136   18.743   7.4435 3.217991 11.08462 
1 1 1   13  -11   18 o   14.747   4.3983   16.368   6.2678   13.125   6.1719 3.242146 8.796515 
1 1 1   13  -11   19 o   19.631   5.6909   20.607   8.2404   18.656   7.8512 1.951002 11.38177 
1 1 1   13  -11   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -10    0 o   43.221   2.2824   44.217   3.1556   42.226   3.2985 1.991409 4.564887 
1 1 1   13  -10    1 o   41.602   2.3208   38.638   3.5108   44.565   3.0362 -5.927364 4.641594 
1 1 1   13  -10    2 o  124.446   4.1182  126.918   5.9577  121.974   5.6873 4.943436 8.236428 
1 1 1   13  -10    3 o   86.648   3.5318   87.305   4.5810   85.992   5.3767 1.313148 7.063591 
1 1 1   13  -10    4 o   45.605   2.6168   45.174   3.3604   46.036   4.0123 -0.8618507 5.233642 
1 1 1   13  -10    5 f   56.158   2.5341   56.673   3.5664   55.644   3.6009 1.029007 5.068111 
1 1 1   13  -10    6 o   15.181   5.9021  ?   ?    15.181   5.9021      ?      ? 
1 1 1   13  -10    7 o   61.058   2.5603   63.608   3.3501   58.507   3.8727 5.101017 5.120627 
1 1 1   13  -10    8 o   55.420   2.4907   54.873   3.0900   55.967   3.9073 -1.094189 4.981471 
1 1 1   13  -10    9 o   71.842   2.8662   75.089   3.7896   68.595   4.3012 6.494247 5.732449 
1 1 1   13  -10   10 o   71.993   3.8530   72.272   6.0409   71.714   4.7845 0.5581894 7.706058 
1 1 1   13  -10   11 o   40.227   4.9070   42.397   5.6540   38.056   8.0217 4.341526 9.814094 
1 1 1   13  -10   12 o   34.309   4.5294   32.036   7.4049   36.582   5.2181 -4.545815 9.058745 
1 1 1   13  -10   13 o   22.524   3.6560   32.034   4.2336   13.014   5.9617 19.01999 7.311968 
1 1 1   13  -10   14 o   27.174   4.4180   30.556   4.8205   23.793   7.4053 6.762632 8.836007 
1 1 1   13  -10   15 o   34.337   4.9491   35.384   7.0960   33.290   6.9009 2.093891 9.898281 
1 1 1   13  -10   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13  -10   17 o   30.239   8.2924  ?   ?    30.239   8.2924      ?      ? 
1 1 1   13  -10   18 o   31.590   4.9132   33.172   5.1862   30.007   8.3464 3.164812 9.826444 
1 1 1   13  -10   19 o   27.925   4.6713   43.101   7.0941   12.748   6.0792 30.35296 9.342504 
1 1 1   13  -10   20 o   18.159   5.0254   18.885   6.7616   17.433   7.4363 1.452129 10.05077 
1 1 1   13  -10   21 o   15.572   4.9987   16.585   7.4891   14.558   6.6228 2.026721 9.997377 
1 1 1   13   -9    0 o   43.099   2.2438   42.527   3.2926   43.670   3.0491 -1.142757 4.487529 
1 1 1   13   -9    1 o   95.324   3.1308   97.178   4.4867   93.470   4.3677 3.708359 6.261595 
1 1 1   13   -9    2 o   85.400   2.9999   84.988   4.3933   85.812   4.0862 -0.8244858 5.999842 
1 1 1   13   -9    3 o  122.303   4.1537  120.278   5.7143  124.328   6.0300 -4.050110 8.307463 
1 1 1   13   -9    4 o   78.991   2.7762   79.058   3.7789   78.924   4.0681 0.1343307 5.552434 
1 1 1   13   -9    5 o   62.814   2.6690   62.247   3.8808   63.380   3.6653 -1.132870 5.338079 
1 1 1   13   -9    6 o   92.431   2.9744   91.711   4.1716   93.152   4.2409 -1.440903 5.948733 
1 1 1   13   -9    7 o   26.625   3.8591   25.521   4.9678   27.729   5.9070 -2.208334 7.718264 
1 1 1   13   -9    8 o   97.740   4.2199   93.167   6.5829  102.312   5.2816 -9.145378 8.439727 
1 1 1   13   -9    9 o  121.942   4.2649  121.475   5.9291  122.408   6.1321 -0.9326859 8.529772 
1 1 1   13   -9   10 o   92.795   3.2527   91.588   4.5390   94.002   4.6603 -2.414818 6.505449 
1 1 1   13   -9   11 o   67.354   2.8716   67.389   3.7967   67.319   4.3093 0.6997681E-01 5.743222 
1 1 1   13   -9   12 o   16.873   4.8886   20.029   7.6970   13.717   6.0290 6.311877 9.777191 
1 1 1   13   -9   13 o   34.754   4.2233   47.775   4.0790   21.734   7.3965 26.04088 8.446683 
1 1 1   13   -9   14 o   36.571   3.4757   35.203   4.2822   37.938   5.4758 -2.735493 6.951380 
1 1 1   13   -9   15 o   24.384   5.5108   24.026   8.1864   24.741   7.3795 -0.7153187 11.02156 
1 1 1   13   -9   16 o   19.244   6.2657   19.244   6.2657  ?   ?       ?      ? 
1 1 1   13   -9   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -9   18 o   27.298   4.7358   27.189   5.7315   27.407   7.5407 -0.2180405 9.471672 
1 1 1   13   -9   19 o   19.717   5.5118   23.256   8.4936   16.177   7.0269 7.079258 11.02359 
1 1 1   13   -9   20 o   18.347   4.9724   13.065   5.6368   23.629   8.1931 -10.56376 9.944884 
1 1 1   13   -9   21 o   35.689   5.6480   33.758   6.8544   37.621   8.9788 -3.863117 11.29605 
1 1 1   13   -9   22 o   17.086   5.4034   16.626   7.5478   17.546   7.7342 -0.9197845 10.80687 
1 1 1   13   -8    0 o  123.199   3.8094  125.856   5.4983  120.541   5.2739 5.314301 7.618781 
1 1 1   13   -8    1 o  149.495   4.4521  148.067   6.7730  150.923   5.7802 -2.855988 8.904160 
1 1 1   13   -8    2 o   23.135   3.4776   19.334   5.7063   26.936   3.9765 -7.602560 6.955164 
1 1 1   13   -8    3 o   22.202   3.9786   17.760   5.7905   26.644   5.4577 -8.884775 7.957171 
1 1 1   13   -8    4 o   41.635   2.6046   39.997   3.6072   43.273   3.7581 -3.276218 5.209117 
1 1 1   13   -8    5 o   62.859   2.3472   62.414   3.4688   63.305   3.1631 -0.8911781 4.694422 
1 1 1   13   -8    6 f   54.627   2.3904   52.090   3.3389   57.164   3.4218 -5.074142 4.780862 
1 1 1   13   -8    7 o   77.161   3.2191   79.514   4.7004   74.809   4.3995 4.705185 6.438121 
1 1 1   13   -8    8 o  137.467   4.9365  137.084   7.1276  137.852   6.8319 -0.7679138 9.873065 
1 1 1   13   -8    9 o  150.667   5.1882  150.249   7.1128  151.085   7.5549 -0.8366852 10.37638 
1 1 1   13   -8   10 o   43.464   2.9728   41.299   3.9362   45.629   4.4560 -4.330238 5.945558 
1 1 1   13   -8   11 o   34.567   3.5995   37.721   4.0522   31.412   5.9501 6.309378 7.198948 
1 1 1   13   -8   12 f   31.993   3.6685   27.722   5.3700   36.264   4.9995 -8.541964 7.337004 
1 1 1   13   -8   13 o   24.662   3.9666   32.420   4.1533   16.905   6.7591 15.51443 7.933148 
1 1 1   13   -8   14 o   66.950   3.2888   66.956   4.6548   66.944   4.6474 0.1210022E-01 6.577696 
1 1 1   13   -8   15 o   42.403   4.1101   42.248   6.1879   42.558   5.4111 -0.3105240 8.220099 
1 1 1   13   -8   16 o   38.286   4.6080   34.202   4.3125   42.371   8.1449 -8.169743 9.216099 
1 1 1   13   -8   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -8   18 o   17.717   4.8006   14.705   5.8936   20.729   7.5794 -6.024438 9.601124 
1 1 1   13   -8   19 o   17.559   5.1717   21.558   8.2406   13.560   6.2511 7.998598 10.34333 
1 1 1   13   -8   20 o   53.936   3.4793   54.742   3.6946   53.129   5.8968 1.612633 6.958555 
1 1 1   13   -8   21 o   35.529   4.3119   34.601   4.6002   36.457   7.2944 -1.856586 8.623798 
1 1 1   13   -8   22 o   16.159   5.1734   16.328   7.4182   15.989   7.2131 0.3392515 10.34688 
1 1 1   13   -8   23 o   15.862   5.1422   15.551   7.1822   16.174   7.3609 -0.6231976 10.28430 
1 1 1   13   -7    0 o   15.143   3.3288   16.567   4.5864   13.719   4.8258 2.848285 6.657567 
1 1 1   13   -7    1 o   90.147   2.8324   91.779   4.3233   88.515   3.6604 3.263962 5.664796 
1 1 1   13   -7    2 o  107.191   3.0523  106.418   4.5818  107.965   4.0340 -1.547012 6.104618 
1 1 1   13   -7    3 f   55.352   2.2337   56.079   3.0894   54.625   3.2271 1.453957 4.467478 
1 1 1   13   -7    4 o   31.344   3.0883   28.390   4.4149   34.298   4.3196 -5.908222 6.176576 
1 1 1   13   -7    5 o   24.317   3.2413   29.319   3.4256   19.316   5.5036 10.00257 6.482623 
1 1 1   13   -7    6 o   74.544   2.4952   73.272   3.4433   75.817   3.6122 -2.545387 4.990387 
1 1 1   13   -7    7 o   54.957   2.6620   54.420   3.7556   55.494   3.7738 -1.074249 5.324090 
1 1 1   13   -7    8 o   71.646   2.8830   76.467   3.7755   66.825   4.3580 9.641853 5.765965 
1 1 1   13   -7    9 o   76.548   2.8317   75.539   3.7409   77.556   4.2521 -2.017494 5.663448 
1 1 1   13   -7   10 o   25.081   4.0085   31.296   4.6787   18.865   6.5103 12.43169 8.017075 
1 1 1   13   -7   11 o   31.147   3.8447   35.416   4.3323   26.879   6.3528 8.536554 7.689396 
1 1 1   13   -7   12 o   19.410   4.5794   20.972   6.2993   17.848   6.6485 3.124393 9.158812 
1 1 1   13   -7   13 o   91.530   3.5548   90.088   4.5860   92.972   5.4329 -2.884697 7.109695 
1 1 1   13   -7   14 o   73.057   3.4000   72.307   4.6372   73.807   4.9735 -1.500343 6.800001 
1 1 1   13   -7   15 o   23.832   5.4410   25.118   8.1022   22.545   7.2644 2.572269 10.88198 
1 1 1   13   -7   16 o   55.522   3.8458   56.007   5.9886   55.037   4.8266 0.9693451 7.691512 
1 1 1   13   -7   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -7   18 o   15.931   6.6791  ?   ?    15.931   6.6791      ?      ? 
1 1 1   13   -7   19 o   28.497   5.3907   23.272   8.3437   33.722   6.8281 -10.44957 10.78146 
1 1 1   13   -7   20 o   32.268   4.1380   25.644   5.8487   38.892   5.8552 -13.24776 8.275953 
1 1 1   13   -7   21 o   30.051   5.7307   27.080   8.8231   33.022   7.3154 -5.941849 11.46136 
1 1 1   13   -7   22 o   22.876   5.9437   23.538   8.6831   22.215   8.1186 1.322882 11.88731 
1 1 1   13   -7   23 o   15.490   5.0043   16.388   7.4428   14.592   6.6914 1.796021 10.00856 
1 1 1   13   -7   24 o   13.040   4.1693   13.704   5.9620   12.376   5.8298 1.328090 8.338556 
1 1 1   13   -6    0 o  104.864   3.3335  105.683   5.0634  104.045   4.3370 1.637566 6.666965 
1 1 1   13   -6    1 o   16.007   3.5462   16.249   5.3010   15.764   4.7120 0.4849777 7.092467 
1 1 1   13   -6    2 f   63.387   2.1457   64.348   3.1070   62.426   2.9601 1.922302 4.291364 
1 1 1   13   -6    3 o   28.786   2.6650   30.625   3.7774   26.948   3.7603 3.676662 5.330000 
1 1 1   13   -6    4 o  107.817   3.2585  106.244   4.8034  109.390   4.4042 -3.145782 6.516930 
1 1 1   13   -6    5 o   98.042   3.3849  100.560   4.7707   95.525   4.8032 5.034882 6.769817 
1 1 1   13   -6    6 o   58.506   2.7251   71.852   3.0782   45.160   4.4978 26.69166 5.450228 
1 1 1   13   -6    7 o   48.022   2.6393   47.053   3.6383   48.991   3.8244 -1.937782 5.278573 
1 1 1   13   -6    8 o   56.842   2.6040   55.782   3.4124   57.902   3.9343 -2.119816 5.208027 
1 1 1   13   -6    9 o   77.241   3.3564   74.639   5.5083   79.843   3.8365 -5.203537 6.712713 
1 1 1   13   -6   10 o   44.192   2.8662   43.737   3.7939   44.646   4.2972 -0.9086227 5.732329 
1 1 1   13   -6   11 o   44.088   2.7927   40.320   3.9329   47.856   3.9659 -7.536858 5.585341 
1 1 1   13   -6   12 o   13.938   4.1093   13.758   5.6152   14.118   6.0012 -0.3605986 8.218634 
1 1 1   13   -6   13 f   48.520   3.0352   44.526   3.8963   52.515   4.6550 -7.988621 6.070444 
1 1 1   13   -6   14 o   64.691   3.7852   86.912   4.2246   42.470   6.2820 44.44155 7.570377 
1 1 1   13   -6   15 o   17.010   4.4791   16.257   5.8717   17.764   6.7655 -1.507046 8.958114 
1 1 1   13   -6   16 o   54.063   3.6050   52.253   5.4694   55.873   4.6978 -3.620636 7.209944 
1 1 1   13   -6   17 o   36.119   3.6928   36.119   3.6928  ?   ?       ?      ? 
1 1 1   13   -6   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -6   19 o   31.189   4.3896   28.806   5.6326   33.571   6.7340 -4.765238 8.779118 
1 1 1   13   -6   20 o   26.164   4.6731   28.756   5.1571   23.572   7.7946 5.184061 9.346177 
1 1 1   13   -6   21 o   29.552   5.7204   29.065   8.6644   30.039   7.4713 -0.9743805 11.44086 
1 1 1   13   -6   22 o   17.636   5.3029   19.756   8.1247   15.517   6.8170 4.238853 10.60580 
1 1 1   13   -6   23 o   38.698   3.9510   37.017   4.5454   40.380   6.4639 -3.363186 7.902009 
1 1 1   13   -6   24 o   14.450   4.5351   12.776   5.5602   16.125   7.1661 -3.349030 9.070249 
1 1 1   13   -6   25 o   23.474   4.9629   28.776   6.3046   18.172   7.6665 10.60364 9.925874 
1 1 1   13   -5    0 o   46.516   2.1869   48.077   2.9025   44.954   3.2719 3.122623 4.373768 
1 1 1   13   -5    1 o  132.382   4.6586  132.404   6.5056  132.360   6.6697 0.4472351E-01 9.317102 
1 1 1   13   -5    2 o   67.689   2.5275   68.034   3.3115   67.345   3.8192 0.6895828 5.054912 
1 1 1   13   -5    3 o  111.437   3.8996  113.831   5.4397  109.044   5.5891 4.787399 7.799281 
1 1 1   13   -5    4 o   50.084   2.4041   48.477   3.3700   51.690   3.4295 -3.212666 4.808118 
1 1 1   13   -5    5 o  122.317   3.6031  126.783   5.0441  117.852   5.1466 8.930351 7.206238 
1 1 1   13   -5    6 o  112.720   3.8882  113.125   5.5741  112.316   5.4225 0.8094482 7.776464 
1 1 1   13   -5    7 o  154.193   5.1540  151.963   7.0652  156.422   7.5059 -4.459015 10.30804 
1 1 1   13   -5    8 o   27.642   3.2240   31.870   3.9179   23.415   5.1213 8.455725 6.448094 
1 1 1   13   -5    9 o  109.564   5.4845  109.564   5.4845  ?   ?       ?      ? 
1 1 1   13   -5   10 o  110.075   3.8479  115.655   5.4139  104.495   5.4695 11.15965 7.695813 
1 1 1   13   -5   11 o   81.592   3.2441   78.275   4.3092   84.910   4.8506 -6.634773 6.488199 
1 1 1   13   -5   12 o   41.761   3.0094   40.207   4.1838   43.316   4.3268 -3.109535 6.018739 
1 1 1   13   -5   13 o  112.620   3.4297  110.583   5.2233  114.657   4.4460 -4.073654 6.859313 
1 1 1   13   -5   14 o   55.069   3.1461   51.356   4.1474   58.781   4.7319 -7.424316 6.292239 
1 1 1   13   -5   15 o   31.394   3.9227   32.818   4.7792   29.970   6.2218 2.848028 7.845449 
1 1 1   13   -5   16 o   23.237   3.9970   30.662   4.6597   15.812   6.4955 14.85023 7.994016 
1 1 1   13   -5   17 o   42.423   4.2839   42.427   6.2983   42.419   5.8083 0.7690430E-02 8.567703 
1 1 1   13   -5   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -5   19 o   37.331   3.7976   36.694   4.3541   37.968   6.2232 -1.274170 7.595103 
1 1 1   13   -5   20 o   22.820   5.5882   27.049   8.4810   18.592   7.2790 8.456831 11.17634 
1 1 1   13   -5   21 o   21.253   5.4245   18.646   7.9154   23.861   7.4192 -5.214724 10.84891 
1 1 1   13   -5   22 o   20.041   4.9646   16.958   6.4024   23.124   7.5895 -6.165852 9.929296 
1 1 1   13   -5   23 o   42.488   3.5663   41.802   4.4874   43.173   5.5442 -1.371254 7.132668 
1 1 1   13   -5   24 o   24.232   5.0423   27.159   5.9116   21.305   8.1701 5.854443 10.08453 
1 1 1   13   -5   25 o   15.373   4.6190   13.097   5.6430   17.650   7.3141 -4.553469 9.237946 
1 1 1   13   -5   26 o   15.688   4.8184   15.643   6.5348   15.733   7.0825 -0.9056664E-01 9.636708 
1 1 1   13   -4    0 f   36.048   2.2065   36.669   2.9554   35.428   3.2773 1.241386 4.413065 
1 1 1   13   -4    1 o   45.043   2.1774   46.131   2.8284   43.955   3.3113 2.176453 4.354826 
1 1 1   13   -4    2 o  154.697   4.9441  153.187   6.4590  156.208   7.4870 -3.021393 9.888121 
1 1 1   13   -4    3 o   70.920   2.5885   69.712   3.6982   72.128   3.6227 -2.415993 5.176927 
1 1 1   13   -4    4 o  122.655   4.1441  131.021   6.2063  114.287   5.4931 16.73389 8.288104 
1 1 1   13   -4    5 o   87.139   2.9274   86.605   4.2629   87.673   4.0132 -1.067978 5.854781 
1 1 1   13   -4    6 o   60.718   2.3754   61.543   3.4952   59.894   3.2179 1.648720 4.750871 
1 1 1   13   -4    7 o   31.100   3.0734   39.337   3.5550   22.863   5.0146 16.47420 6.146865 
1 1 1   13   -4    8 o   12.253   3.6501   11.699   5.2166   12.807   5.1069 -1.107799 7.300202 
1 1 1   13   -4    9 o   67.701   2.3177   66.595   3.4507   68.807   3.0950 -2.211838 4.635341 
1 1 1   13   -4   10 o   60.567   2.6717   59.954   3.7511   61.181   3.8056 -1.227200 5.343494 
1 1 1   13   -4   11 o   30.857   3.5443   39.614   3.5228   22.099   6.1512 17.51457 7.088544 
1 1 1   13   -4   12 f   22.951   4.2192   25.995   5.3411   19.906   6.5329 6.089954 8.438394 
1 1 1   13   -4   13 o   64.885   2.9270   63.761   3.6792   66.008   4.5534 -2.247036 5.854068 
1 1 1   13   -4   14 o   71.060   2.8585   72.696   4.2426   69.423   3.8320 3.272530 5.716946 
1 1 1   13   -4   15 o   97.431   3.9755   92.391   5.4782  102.471   5.7625 -10.07981 7.950910 
1 1 1   13   -4   16 o   57.115   3.0161   57.832   3.8284   56.398   4.6617 1.434052 6.032235 
1 1 1   13   -4   17 o   21.842   4.9004   19.162   6.3756   24.522   7.4437 -5.360407 9.800876 
1 1 1   13   -4   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -4   19 o   31.917   6.5540  ?   ?    31.917   6.5540      ?      ? 
1 1 1   13   -4   20 o   51.744   3.6331   50.443   5.7738   53.045   4.4113 -2.602299 7.266124 
1 1 1   13   -4   21 o   53.943   2.9874   51.106   3.9757   56.779   4.4599 -5.672699 5.974733 
1 1 1   13   -4   22 o   23.961   4.8287   23.202   5.9167   24.721   7.6327 -1.518908 9.657426 
1 1 1   13   -4   23 o   20.434   4.7138   23.441   6.2325   17.426   7.0737 6.015699 9.427634 
1 1 1   13   -4   24 o   31.382   4.8757   34.325   5.3798   28.439   8.1331 5.885986 9.751373 
1 1 1   13   -4   25 o   23.189   4.7006   29.526   6.0835   16.852   7.1676 12.67321 9.401261 
1 1 1   13   -4   26 o   16.461   4.5599   20.048   6.8288   12.873   6.0448 7.175735 9.119866 
1 1 1   13   -4   27 o   23.547   5.9431   24.512   7.2049   22.583   9.4536 1.928596 11.88618 
1 1 1   13   -3    0 o   87.718   2.9131   86.184   3.9228   89.252   4.3076 -3.067772 5.826125 
1 1 1   13   -3    1 o   82.984   2.8856   82.429   3.9500   83.539   4.2076 -1.110588 5.771217 
1 1 1   13   -3    2 o   41.075   2.2409   41.515   2.9258   40.636   3.3951 0.8787689 4.481877 
1 1 1   13   -3    3 o   52.607   2.2583   52.981   3.1526   52.233   3.2343 0.7485275 4.516605 
1 1 1   13   -3    4 f  108.667   3.6493  105.943   5.3948  111.392   4.9159 -5.448311 7.298633 
1 1 1   13   -3    5 o   92.152   2.8894   90.389   4.5408   93.916   3.5742 -3.526627 5.778790 
1 1 1   13   -3    6 o  115.223   3.3970  114.862   4.9799  115.583   4.6218 -0.7211990 6.794092 
1 1 1   13   -3    7 o  128.767   3.7304  127.461   5.5245  130.072   5.0143 -2.611076 7.460760 
1 1 1   13   -3    8 o   34.842   2.8125   32.506   4.1697   37.177   3.7756 -4.671272 5.625082 
1 1 1   13   -3    9 o  130.159   3.6496  129.694   5.3109  130.624   5.0073 -0.9302826 7.299188 
1 1 1   13   -3   10 o  101.017   3.1574   98.574   4.5027  103.459   4.4276 -4.885498 6.314880 
1 1 1   13   -3   11 o   36.025   2.9899   41.368   3.7719   30.682   4.6400 10.68631 5.979706 
1 1 1   13   -3   12 o  164.257   5.8831  167.406   7.8729  161.108   8.7442 6.297195 11.76625 
1 1 1   13   -3   13 o  117.343   4.2697  116.089   6.2003  118.598   5.8718 -2.509346 8.539455 
1 1 1   13   -3   14 o   14.765   4.1792   14.578   5.6852   14.953   6.1271 -0.3755379 8.358374 
1 1 1   13   -3   15 f   39.972   3.2460   39.046   4.5104   40.899   4.6693 -1.853107 6.492019 
1 1 1   13   -3   16 o   32.540   4.0821   34.008   4.7932   31.073   6.6092 2.935614 8.164301 
1 1 1   13   -3   17 o   57.306   2.9151   56.714   3.6959   57.898   4.5090 -1.183304 5.830177 
1 1 1   13   -3   18 o   26.454   6.1122   26.454   6.1122  ?   ?       ?      ? 
1 1 1   13   -3   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -3   20 o   36.007   3.9710   47.238   3.6258   24.775   7.0659 22.46304 7.941908 
1 1 1   13   -3   21 o   75.384   3.5601   77.105   3.6311   73.664   6.1247 3.440842 7.120197 
1 1 1   13   -3   22 o   83.581   4.2141   82.106   7.0227   85.055   4.6603 -2.948853 8.428273 
1 1 1   13   -3   23 o   35.430   5.1805   39.425   7.4026   31.434   7.2492 7.991198 10.36096 
1 1 1   13   -3   24 o   39.861   4.8916   40.865   7.5233   38.857   6.2539 2.008648 9.783196 
1 1 1   13   -3   25 o   24.359   5.8309   20.484   8.3074   28.234   8.1845 -7.749414 11.66186 
1 1 1   13   -3   26 o   17.242   5.4192   17.415   7.7296   17.070   7.5978 0.3447056 10.83847 
1 1 1   13   -3   27 o   14.621   4.6506   13.346   6.0070   15.895   7.1014 -2.548647 9.301262 
1 1 1   13   -2    0 o  143.917   4.1491  146.517   5.9547  141.317   5.7795 5.200241 8.298243 
1 1 1   13   -2    1 o  100.732   2.8301  101.900   4.1486   99.564   3.8505 2.336830 5.660170 
1 1 1   13   -2    2 o   37.597   2.0293   36.543   3.1341   38.650   2.5788 -2.106701 4.058676 
1 1 1   13   -2    3 o  244.264   7.3011  248.279   11.546  240.249   8.9388 8.029831 14.60214 
1 1 1   13   -2    4 f  141.763   4.1339  138.132   6.4142  145.393   5.2167 -7.260361 8.267729 
1 1 1   13   -2    5 o   98.027   3.0011   95.640   4.4899  100.413   3.9832 -4.773674 6.002138 
1 1 1   13   -2    6 o  155.871   4.6826  159.914   6.9728  151.828   6.2520 8.086090 9.365254 
1 1 1   13   -2    7 o  170.948   4.8639  165.162   7.0126  176.733   6.7420 -11.57071 9.727829 
1 1 1   13   -2    8 o  106.611   3.6882  111.844   5.5221  101.377   4.8907 10.46705 7.376479 
1 1 1   13   -2    9 o   65.406   2.3706   66.327   3.4738   64.486   3.2267 1.841515 4.741175 
1 1 1   13   -2   10 o   88.173   2.9329   86.971   4.0726   89.375   4.2216 -2.403946 5.865829 
1 1 1   13   -2   11 o   40.642   3.6339   63.664   3.4671   17.620   6.3875 46.04446 7.267807 
1 1 1   13   -2   12 o  133.648   4.6316  134.189   6.5083  133.106   6.5917 1.082779 9.263272 
1 1 1   13   -2   13 o   47.914   2.9661   47.797   3.9858   48.030   4.3938 -0.2324600 5.932263 
1 1 1   13   -2   14 o   21.055   4.6415   22.677   6.5655   19.433   6.5626 3.243969 9.282957 
1 1 1   13   -2   15 o   98.742   5.7866  138.292   7.5922   59.191   8.7349 79.10068 11.57325 
1 1 1   13   -2   16 o   86.381   3.6740   83.858   4.6011   88.904   5.7293 -5.045815 7.348078 
1 1 1   13   -2   17 o  109.529   3.9378  105.025   5.2089  114.032   5.9070 -9.006645 7.875642 
1 1 1   13   -2   18 o   14.761   4.1866   15.271   5.8225   14.252   6.0173 1.019008 8.373161 
1 1 1   13   -2   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -2   20 o   24.436   5.4580   26.060   8.3566   22.811   7.0233 3.248800 10.91604 
1 1 1   13   -2   21 o   24.394   5.2750   22.250   8.3055   26.538   6.5054 -4.288336 10.54996 
1 1 1   13   -2   22 o   27.370   5.6247   26.382   8.5439   28.357   7.3178 -1.975197 11.24934 
1 1 1   13   -2   23 o   49.423   3.5607   35.776   5.3253   63.071   4.7282 -27.29471 7.121406 
1 1 1   13   -2   24 o   50.909   4.1414   55.369   6.0828   46.449   5.6217 8.920410 8.282786 
1 1 1   13   -2   25 o   19.251   5.3731   14.844   6.9610   23.658   8.1869 -8.813533 10.74620 
1 1 1   13   -2   26 o   18.851   5.5052   19.515   8.2016   18.187   7.3460 1.328598 11.01048 
1 1 1   13   -2   27 o   23.354   6.2861   24.006   9.1565   22.701   8.6152 1.305006 12.57228 
1 1 1   13   -2   28 o   13.405   4.3955   11.589   5.4325   15.222   6.9115 -3.633423 8.790945 
1 1 1   13   -1    0 o  132.174   3.7153  133.548   5.2999  130.800   5.2080 2.747681 7.430533 
1 1 1   13   -1    1 o   73.471   2.3409   78.084   2.7790   68.859   3.7679 9.225372 4.681861 
1 1 1   13   -1    2 o  100.166   3.2101  101.474   4.8464   98.858   4.2108 2.616127 6.420152 
1 1 1   13   -1    3 o  143.706   4.3963  139.040   6.6665  148.372   5.7331 -9.332123 8.792649 
1 1 1   13   -1    4 o   80.669   2.7148   80.414   3.9508   80.925   3.7246 -0.5109100 5.429681 
1 1 1   13   -1    5 o   70.523   2.6231   86.035   3.2695   55.012   4.1029 31.02264 5.246265 
1 1 1   13   -1    6 o   57.740   2.1825   57.447   3.2044   58.033   2.9639 -0.5864716 4.364955 
1 1 1   13   -1    7 o   59.053   2.6926   75.719   3.4721   42.387   4.1164 33.33290 5.385209 
1 1 1   13   -1    8 o   73.122   2.5119   72.136   3.7647   74.107   3.3265 -1.971161 5.023822 
1 1 1   13   -1    9 o   31.092   2.8009   29.140   4.4508   33.044   3.4014 -3.904518 5.601713 
1 1 1   13   -1   10 o  162.955   4.8129  161.555   6.6873  164.356   6.9236 -2.800629 9.625813 
1 1 1   13   -1   11 o  119.443   4.0442  119.356   5.8244  119.529   5.6123 -0.1728363 8.088328 
1 1 1   13   -1   12 o   81.361   3.0442   82.402   4.2592   80.320   4.3505 2.082863 6.088309 
1 1 1   13   -1   13 o   43.372   2.9111   46.039   3.7512   40.704   4.4527 5.335499 5.822205 
1 1 1   13   -1   14 f   90.959   3.9534  109.924   5.0059   71.993   6.1203 37.93054 7.906740 
1 1 1   13   -1   15 o  116.295   6.7427  116.295   6.7427  ?   ?       ?      ? 
1 1 1   13   -1   16 o  101.913   4.0155  102.378   5.5426  101.448   5.8117 0.9298553 8.030987 
1 1 1   13   -1   17 o   58.786   3.1007   58.303   4.1567   59.268   4.6020 -0.9651718 6.201380 
1 1 1   13   -1   18 o   52.226   3.3273   43.461   4.9180   60.992   4.4830 -17.53061 6.654606 
1 1 1   13   -1   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   -1   20 o   72.812   4.7296  ?   ?    72.812   4.7296      ?      ? 
1 1 1   13   -1   21 o   57.528   2.8934   59.220   3.4335   55.836   4.6580 3.384418 5.786714 
1 1 1   13   -1   22 o   98.101   3.3892   95.737   4.5002  100.464   5.0690 -4.726456 6.778330 
1 1 1   13   -1   23 o   90.823   3.4375   88.889   4.3746   92.757   5.3037 -3.868271 6.875050 
1 1 1   13   -1   24 o   55.500   3.1249   57.332   3.5851   53.668   5.1194 3.664066 6.249876 
1 1 1   13   -1   25 o   24.129   4.9309   23.922   6.2707   24.336   7.6113 -0.4136620 9.861721 
1 1 1   13   -1   26 o   34.306   4.5358   23.614   6.5151   44.997   6.3126 -21.38296 9.071630 
1 1 1   13   -1   27 o   41.021   5.9016   43.609   8.0166   38.433   8.6630 5.175346 11.80315 
1 1 1   13   -1   28 o   14.229   4.7390   15.108   7.1163   13.350   6.2603 1.757666 9.478011 
1 1 1   13   -1   29 o   21.638   5.1149   25.499   6.6864   17.778   7.7422 7.721708 10.22981 
1 1 1   13    0    0 o  110.649   3.1106  113.098   4.1109  108.201   4.6694 4.897087 6.221160 
1 1 1   13    0    1 o  108.862   3.5000  107.246   5.3760  110.477   4.4831 -3.231209 6.999918 
1 1 1   13    0    2 o  193.052   5.4643  186.553   7.6851  199.551   7.7700 -12.99823 10.92862 
1 1 1   13    0    3 o  124.805   4.4453  155.939   6.4750   93.671   6.0925 62.26880 8.890683 
1 1 1   13    0    4 o  166.121   4.9040  169.080   7.0954  163.163   6.7716 5.917328 9.808095 
1 1 1   13    0    5 o  136.744   4.1252  140.433   5.7137  133.054   5.9517 7.379166 8.250403 
1 1 1   13    0    6 o  101.736   3.0588  100.116   4.5626  103.356   4.0752 -3.240204 6.117545 
1 1 1   13    0    7 o   55.329   2.2928   65.655   3.0650   45.002   3.4107 20.65347 4.585568 
1 1 1   13    0    8 o   53.532   2.3396   54.152   3.3922   52.913   3.2229 1.239197 4.679119 
1 1 1   13    0    9 o   54.284   2.1812   56.037   2.8677   52.531   3.2874 3.506123 4.362419 
1 1 1   13    0   10 o  152.643   4.6999  155.630   6.5715  149.655   6.7210 5.974533 9.399744 
1 1 1   13    0   11 o   32.868   2.6546   30.770   3.6004   34.967   3.9019 -4.197338 5.309169 
1 1 1   13    0   12 o   61.754   2.8171   59.978   3.8255   63.530   4.1365 -3.552177 5.634271 
1 1 1   13    0   13 o   12.716   3.7521   12.518   5.1345   12.914   5.4726 -0.3959255 7.504188 
1 1 1   13    0   14 o   61.313   2.6633   62.059   3.5034   60.566   4.0124 1.493248 5.326664 
1 1 1   13    0   15 o   67.155   3.0104   56.212   4.3274   78.098   4.1861 -21.88558 6.020836 
1 1 1   13    0   16 f   82.941   3.1456   83.165   4.0996   82.717   4.7720 0.4486465 6.291190 
1 1 1   13    0   17 o  142.741   5.2570  143.646   7.2641  141.835   7.6012 1.810898 10.51403 
1 1 1   13    0   18 o   93.824   3.6351   92.715   4.8294   94.934   5.4345 -2.218651 7.270264 
1 1 1   13    0   19 o  114.803   5.7555  114.803   5.7555  ?   ?       ?      ? 
1 1 1   13    0   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   21 o   49.550   3.9891   49.046   5.8685   50.053   5.4050 -1.006516 7.978290 
1 1 1   13    0   22 o   36.296   5.0912   36.671   7.7289   35.922   6.6293 0.7492638 10.18250 
1 1 1   13    0   23 o   37.809   4.8905   28.727   8.6084   46.891   4.6434 -18.16360 9.780901 
1 1 1   13    0   24 o   60.125   3.8238   59.669   6.0395   60.581   4.6915 -0.9120598 7.647552 
1 1 1   13    0   25 o   21.520   5.5718   21.815   6.6615   21.226   8.9333 0.5891171 11.14353 
1 1 1   13    0   26 o   32.847   4.4624   45.654   4.6770   20.041   7.6012 25.61277 8.924826 
1 1 1   13    0   27 o   15.320   4.6858   14.489   6.2189   16.151   7.0109 -1.662392 9.371623 
1 1 1   13    0   28 o   15.786   5.0613   16.019   7.4094   15.553   6.8970 0.4659100 10.12266 
1 1 1   13    0   29 f   30.304   5.9793   35.275   7.5944   25.334   9.2376 9.941376 11.95863 
1 1 1   13    1    0 o  169.924   4.5484  166.333   6.7586  173.516   6.0886 -7.183868 9.096710 
1 1 1   13    1    1 o  154.491   4.2541  160.829   5.7605  148.153   6.2614 12.67581 8.508175 
1 1 1   13    1    2 f   58.974   2.6575  ?   ?    58.974   2.6575      ?      ? 
1 1 1   13    1    3 o  215.507   6.8524  257.232   8.5180  173.781   10.736 83.45102 13.70483 
1 1 1   13    1    4 o  133.353   4.0119  135.288   5.5645  131.418   5.7808 3.870132 8.023781 
1 1 1   13    1    5 o  131.143   4.1156  131.655   6.3000  130.630   5.2973 1.025146 8.231135 
1 1 1   13    1    6 o  104.545   3.0842  105.417   4.4019  103.673   4.3213 1.744102 6.168495 
1 1 1   13    1    7 o  137.568   4.4578  141.624   6.6492  133.512   5.9393 8.112427 8.915536 
1 1 1   13    1    8 o   77.330   2.5844   75.062   3.9131   79.598   3.3770 -4.536125 5.168738 
1 1 1   13    1    9 o  102.438   3.3433  102.956   5.0847  101.919   4.3424 1.037254 6.686607 
1 1 1   13    1   10 o   80.024   2.5919   82.145   3.7519   77.902   3.5770 4.242638 5.183787 
1 1 1   13    1   11 o   47.382   2.3529   50.589   3.0549   44.176   3.5795 6.413651 4.705857 
1 1 1   13    1   12 o  167.368   5.2301  171.150   7.6142  163.587   7.1722 7.562744 10.46028 
1 1 1   13    1   13 f   23.905   3.5799   22.894   5.0103   24.917   5.1148 -2.023302 7.159857 
1 1 1   13    1   14 o   83.232   2.9801   83.655   4.4365   82.810   3.9801 0.8449631 5.960187 
1 1 1   13    1   15 o   79.213   3.3801   73.400   5.3688   85.026   4.1080 -11.62634 6.760123 
1 1 1   13    1   16 o   95.807   3.9602   94.610   5.7626   97.003   5.4336 -2.392807 7.920329 
1 1 1   13    1   17 o   61.543   3.0138   61.245   4.1701   61.842   4.3521 -0.5971222 6.027505 
1 1 1   13    1   18 o   36.961   3.5760   36.459   4.9955   37.463   5.1182 -1.003643 7.151972 
1 1 1   13    1   19 o  105.227   5.5921  105.227   5.5921  ?   ?       ?      ? 
1 1 1   13    1   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   21 o   20.358   4.5532   13.389   5.7560   27.326   7.0567 -13.93692 9.106481 
1 1 1   13    1   22 o   16.200   4.6305   16.945   6.4749   15.454   6.6212 1.491611 9.260913 
1 1 1   13    1   23 o   52.653   2.9773   51.604   3.9536   53.702   4.4526 -2.097542 5.954514 
1 1 1   13    1   24 o   57.391   3.1794   61.827   4.0122   52.956   4.9332 8.870773 6.358806 
1 1 1   13    1   25 o   34.020   4.2682   16.838   6.5979   51.203   5.4165 -34.36463 8.536378 
1 1 1   13    1   26 o   17.233   5.1300   15.161   7.1067   19.305   7.4001 -4.144802 10.25996 
1 1 1   13    1   27 o   27.683   4.8864   29.978   5.6561   25.389   7.9697 4.588902 9.772753 
1 1 1   13    1   28 o   47.421   3.8478   41.575   4.9222   53.266   5.9156 -11.69175 7.695579 
1 1 1   13    1   29 o   23.143   6.0754   23.042   8.9594   23.244   8.2081 -0.2023392 12.15090 
1 1 1   13    1   30 f   15.877   5.1343   14.292   6.1592   17.461   8.2164 -3.168331 10.26865 
1 1 1   13    2    0 o  105.463   2.8420  108.965   3.8689  101.961   4.1640 7.003784 5.683945 
1 1 1   13    2    1 o  233.769   6.1316  235.399   8.7509  232.139   8.5912 3.259430 12.26323 
1 1 1   13    2    2 f  255.352   7.2320  260.533   10.445  250.171   10.005 10.36197 14.46391 
1 1 1   13    2    3 o   60.239   3.0410  ?   ?    60.239   3.0410      ?      ? 
1 1 1   13    2    4 o   73.667   2.6816   71.222   3.8371   76.112   3.7470 -4.889565 5.363168 
1 1 1   13    2    5 o  164.653   4.6978  175.969   6.7649  153.337   6.5202 22.63176 9.395566 
1 1 1   13    2    6 o  240.396   7.2287  271.352   9.3628  209.440   11.016 61.91234 14.45745 
1 1 1   13    2    7 o  266.516   10.563  319.180   16.056  213.852   13.730 105.3281 21.12631 
1 1 1   13    2    8 o   78.244   3.0482   91.871   4.3466   64.617   4.2748 27.25394 6.096477 
1 1 1   13    2    9 o   56.521   2.4553   62.970   3.0961   50.073   3.8116 12.89682 4.910600 
1 1 1   13    2   10 o   28.927   2.5751   31.656   3.0315   26.198   4.1635 5.457602 5.150250 
1 1 1   13    2   11 o  170.978   5.3187  174.727   8.3701  167.229   6.5647 7.497299 10.63743 
1 1 1   13    2   12 o   21.638   3.4261   24.293   4.3993   18.983   5.2535 5.309601 6.852227 
1 1 1   13    2   13 o   25.320   3.9216   25.694   6.0134   24.946   5.0353 0.7486153 7.843160 
1 1 1   13    2   14 o   79.734   3.2329   56.800   5.3117  102.669   3.6869 -45.86908 6.465877 
1 1 1   13    2   15 o  111.695   4.2898  107.258   6.0597  116.133   6.0736 -8.874634 8.579533 
1 1 1   13    2   16 f  108.970   5.3107  108.970   5.3107  ?   ?       ?      ? 
1 1 1   13    2   17 o  119.857   4.5293  120.633   6.5097  119.080   6.2995 1.552292 9.058688 
1 1 1   13    2   18 o   43.877   3.2262   45.293   4.0454   42.460   5.0266 2.833603 6.452339 
1 1 1   13    2   19 o  177.409   7.0220  172.704   10.106  182.113   9.7524 -9.408630 14.04396 
1 1 1   13    2   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   22 o   95.358   4.5144   65.686   6.6015  125.030   6.1595 -59.34377 9.028749 
1 1 1   13    2   23 o   88.789   4.8677   83.687   7.2643   93.891   6.4815 -10.20331 9.735492 
1 1 1   13    2   24 o   38.597   3.8677   44.278   3.9728   32.916   6.6372 11.36233 7.735357 
1 1 1   13    2   25 o   49.761   3.2040   49.694   4.0674   49.828   4.9516 -0.1337738 6.407938 
1 1 1   13    2   26 o   19.515   5.0630   15.752   6.6000   23.277   7.6796 -7.525083 10.12600 
1 1 1   13    2   27 o   39.682   5.2155   37.905   8.4662   41.458   6.0935 -3.553482 10.43106 
1 1 1   13    2   28 o   17.702   4.9079   19.396   6.9593   16.008   6.9224 3.387981 9.815847 
1 1 1   13    2   29 o   17.953   5.1243   16.172   6.6352   19.735   7.8109 -3.562996 10.24869 
1 1 1   13    2   30 f   14.612   4.8320   15.408   7.2779   13.815   6.3580 1.593662 9.663952 
1 1 1   13    3    0 o  150.065   4.0170  149.709   5.5202  150.422   5.8372 -0.7129822 8.034007 
1 1 1   13    3    1 o  196.097   5.5635  212.301   7.6076  179.893   8.1201 32.40765 11.12706 
1 1 1   13    3    2 o  196.493   5.2906  194.172   7.8284  198.815   7.1189 -4.642990 10.58122 
1 1 1   13    3    3 o  214.979   5.9522  228.625   7.8735  201.334   8.9286 27.29117 11.90432 
1 1 1   13    3    4 o  231.489   6.3113  242.244   8.2643  220.735   9.5412 21.50902 12.62269 
1 1 1   13    3    5 o   60.953   2.2658   60.726   3.1731   61.179   3.2354 -0.4531250 4.531696 
1 1 1   13    3    6 o  230.268   7.3754  231.794   10.540  228.742   10.320 3.052322 14.75081 
1 1 1   13    3    7 o  138.714   4.5741  118.702   7.0027  158.726   5.8865 -40.02422 9.148188 
1 1 1   13    3    8 o   42.255   2.3475   43.391   3.6952   41.120   2.8963 2.271282 4.694975 
1 1 1   13    3    9 o   65.360   2.3098   66.206   3.0161   64.514   3.4990 1.691986 4.619565 
1 1 1   13    3   10 o   88.330   2.8521   84.709   4.1050   91.951   3.9607 -7.242668 5.704209 
1 1 1   13    3   11 o  103.846   3.2410  107.825   4.3047   99.868   4.8462 7.957077 6.481981 
1 1 1   13    3   12 o   31.049   3.0407   16.496   5.1686   45.601   3.2046 -29.10576 6.081460 
1 1 1   13    3   13 o   19.819   3.7176   16.383   5.3025   23.254   5.2119 -6.870483 7.435116 
1 1 1   13    3   14 o  138.027   4.4508  136.589   6.8232  139.466   5.7169 -2.876740 8.901654 
1 1 1   13    3   15 o  148.484   5.2479  151.459   7.0161  145.509   7.8061 5.949966 10.49578 
1 1 1   13    3   16 f  103.925   3.9416  111.109   5.8322   96.740   5.3038 14.36934 7.883246 
1 1 1   13    3   17 o  196.071   7.0629  193.872   9.6761  198.271   10.291 -4.399887 14.12579 
1 1 1   13    3   18 o  132.429   4.9320  126.603   6.9161  138.254   7.0331 -11.65081 9.863946 
1 1 1   13    3   19 o   83.810   3.8302   83.740   5.4718   83.879   5.3611 -0.1388626 7.660444 
1 1 1   13    3   20 o   41.156   4.4696   41.156   4.4696  ?   ?       ?      ? 
1 1 1   13    3   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3   22 o   16.416   4.5890   16.097   6.1594   16.734   6.8043 -0.6360722 9.178048 
1 1 1   13    3   23 f   25.657   4.7995   21.660   6.3750   29.655   7.1764 -7.995697 9.599038 
1 1 1   13    3   24 o   22.381   4.9081   20.168   6.2881   24.593   7.5377 -4.425156 9.816198 
1 1 1   13    3   25 o   21.841   5.7166   20.499   8.3107   23.182   7.8518 -2.682655 11.43322 
1 1 1   13    3   26 o   62.448   3.1492   60.501   3.9635   64.395   4.8949 -3.894337 6.298360 
1 1 1   13    3   27 o   43.888   4.2415   28.539   6.8116   59.236   5.0560 -30.69740 8.482974 
1 1 1   13    3   28 o   15.563   5.0510   17.805   7.9465   13.320   6.2371 4.485041 10.10194 
1 1 1   13    3   29 o   15.937   4.4360   20.239   6.8674   11.634   5.6169 8.605165 8.871962 
1 1 1   13    3   30 f   15.448   4.8095   14.280   6.1702   16.617   7.3793 -2.336438 9.618980 
1 1 1   13    3   31 o   16.115   4.8236   18.144   6.9259   14.086   6.7157 4.058055 9.647182 
1 1 1   13    4    0 o   16.776   2.2251   19.700   2.2625   13.852   3.8322 5.847862 4.450188 
1 1 1   13    4    1 o  116.260   3.4868  121.804   4.6557  110.715   5.1918 11.08874 6.973532 
1 1 1   13    4    2 o  239.114   6.7461  240.876   10.105  237.352   8.9400 3.524292 13.49218 
1 1 1   13    4    3 o  134.063   4.0739  134.965   5.6693  133.160   5.8520 1.804932 8.147817 
1 1 1   13    4    4 o   66.542   2.3152   68.551   3.0876   64.534   3.4508 4.016846 4.630437 
1 1 1   13    4    5 o  216.795   6.1767  219.422   8.4119  214.169   9.0469 5.253021 12.35335 
1 1 1   13    4    6 f   99.990   4.6283   99.990   4.6283  ?   ?       ?      ? 
1 1 1   13    4    7 o  189.002   5.7730  183.562   8.0033  194.443   8.3221 -10.88127 11.54604 
1 1 1   13    4    8 o   87.127   2.7603   98.996   3.2871   75.258   4.4353 23.73833 5.520576 
1 1 1   13    4    9 o   92.138   2.6880   93.661   3.5890   90.614   4.0027 3.046509 5.376047 
1 1 1   13    4   10 o  194.391   5.9001  186.597   8.2563  202.184   8.4306 -15.58722 11.80012 
1 1 1   13    4   11 o  212.666   6.3720  207.869   9.0791  217.463   8.9432 -9.593857 12.74409 
1 1 1   13    4   12 o  115.681   3.8748  116.006   5.3265  115.356   5.6288 0.6500320 7.749502 
1 1 1   13    4   13 o  139.910   4.9203  148.957   7.1992  130.863   6.7087 18.09349 9.840520 
1 1 1   13    4   14 o   76.298   2.8358   76.023   4.1935   76.573   3.8187 -0.5503998 5.671683 
1 1 1   13    4   15 o  199.302   7.0052  207.148   10.297  191.456   9.5004 15.69243 14.01039 
1 1 1   13    4   16 f  115.371   3.8571  114.455   5.3045  116.288   5.6010 -1.833847 7.714202 
1 1 1   13    4   17 o  164.881   5.5733  163.424   8.2578  166.339   7.4868 -2.914642 11.14651 
1 1 1   13    4   18 o   65.827   2.6163   64.908   4.0998   66.746   3.2516 -1.837936 5.232701 
1 1 1   13    4   19 o  120.030   4.3437  113.211   5.9968  126.848   6.2856 -13.63770 8.687411 
1 1 1   13    4   20 o   39.900   5.1591   39.900   5.1591  ?   ?       ?      ? 
1 1 1   13    4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4   22 o   45.167   3.2737   42.649   4.0169   47.685   5.1704 -5.036045 6.547451 
1 1 1   13    4   23 o   36.620   4.0066   26.091   6.3321   47.149   4.9108 -21.05809 8.013212 
1 1 1   13    4   24 o   22.778   5.0682   22.460   6.2667   23.096   7.9670 -0.6362247 10.13632 
1 1 1   13    4   25 o   58.222   3.1730   59.097   3.8797   57.347   5.0219 1.750240 6.345936 
1 1 1   13    4   26 o   17.802   4.8279   13.880   6.0798   21.724   7.5013 -7.843636 9.655706 
1 1 1   13    4   27 o   62.018   4.4299   67.783   4.5333   56.253   7.6121 11.53049 8.859733 
1 1 1   13    4   28 o   21.822   4.7163   12.833   5.8074   30.811   7.4328 -17.97774 9.432518 
1 1 1   13    4   29 o   15.483   4.6593   15.089   6.2223   15.877   6.9368 -0.7881174 9.318643 
1 1 1   13    4   30 o   19.075   5.1678   14.025   6.1831   24.124   8.2821 -10.09893 10.33559 
1 1 1   13    4   31 o   15.284   4.8120   14.366   6.3957   16.202   7.1915 -1.836123 9.624018 
1 1 1   13    5    0 o  217.218   7.5798  233.365   12.271  201.070   8.9015 32.29568 15.15950 
1 1 1   13    5    1 o  135.870   3.5985  137.147   5.1980  134.592   4.9777 2.554840 7.197039 
1 1 1   13    5    2 o  315.976   9.7420  325.844   11.972  306.108   15.372 19.73608 19.48397 
1 1 1   13    5    3 o  179.266   4.8696  187.599   6.4865  170.933   7.2647 16.66641 9.739168 
1 1 1   13    5    4 o  162.041   6.3140  ?   ?   162.041   6.3140      ?      ? 
1 1 1   13    5    5 o  141.374   6.0509  ?   ?   141.374   6.0509      ?      ? 
1 1 1   13    5    6 o   43.390   2.1451   44.834   3.0099   41.946   3.0572 2.887779 4.290199 
1 1 1   13    5    7 o   93.934   2.9516   90.805   4.2364   97.063   4.1110 -6.257652 5.903182 
1 1 1   13    5    8 o  111.591   3.7237  112.855   5.6838  110.328   4.8124 2.527008 7.447497 
1 1 1   13    5    9 o  115.381   3.5264  105.670   4.8163  125.091   5.1522 -19.42130 7.052762 
1 1 1   13    5   10 o  137.720   3.9912  144.313   5.5060  131.128   5.7794 13.18538 7.982321 
1 1 1   13    5   11 o  270.612   7.1749  268.683   10.129  272.541   10.165 -3.858551 14.34984 
1 1 1   13    5   12 o  235.990   6.3902  241.324   8.7176  230.657   9.3457 10.66716 12.78037 
1 1 1   13    5   13 o  153.123   4.1391  154.511   5.7269  151.736   5.9776 2.774765 8.278195 
1 1 1   13    5   14 o  208.413   6.0830  197.965   8.7800  218.861   8.4215 -20.89598 12.16592 
1 1 1   13    5   15 o   74.176   2.8969   73.472   3.7873   74.881   4.3845 -1.409142 5.793734 
1 1 1   13    5   16 o  133.026   6.8153  ?   ?   133.026   6.8153      ?      ? 
1 1 1   13    5   17 o  148.838   5.6391  147.541   7.5899  150.134   8.3421 -2.593109 11.27821 
1 1 1   13    5   18 o   69.679   3.1860   68.238   4.3749   71.119   4.6326 -2.880959 6.371927 
1 1 1   13    5   19 o   81.261   3.5418   74.224   4.6302   88.298   5.3607 -14.07354 7.083506 
1 1 1   13    5   20 o   35.963   3.8432   14.681   6.1044   57.244   4.6707 -42.56261 7.686333 
1 1 1   13    5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    5   22 o   32.586   6.6401  ?   ?    32.586   6.6401      ?      ? 
1 1 1   13    5   23 o   16.885   4.5155   18.978   6.3840   14.791   6.3878 4.186357 9.031040 
1 1 1   13    5   24 o   78.338   3.3980   79.987   4.1543   76.690   5.3784 3.296936 6.795962 
1 1 1   13    5   25 o   43.651   3.6144   13.019   5.8214   74.283   4.2856 -61.26413 7.228795 
1 1 1   13    5   26 o   24.242   5.1569   22.922   6.4436   25.562   8.0533 -2.640194 10.31384 
1 1 1   13    5   27 o   20.255   4.7193   13.649   5.9152   26.861   7.3550 -13.21125 9.438531 
1 1 1   13    5   28 o   37.742   4.6701   40.865   5.0372   34.618   7.8655 6.247494 9.340162 
1 1 1   13    5   29 o   17.697   4.9925   13.864   6.1235   21.530   7.8869 -7.666574 9.984976 
1 1 1   13    5   30 o   20.218   5.3679   22.886   7.6289   17.549   7.5536 5.336336 10.73577 
1 1 1   13    5   31 o   14.652   4.6691   14.707   6.4693   14.597   6.7341 0.1091251 9.338124 
1 1 1   13    5   32 o   15.057   4.7741   14.623   6.4021   15.492   7.0838 -0.8692131 9.548160 
1 1 1   13    6    0 o  160.513   5.8577  109.712   8.6587  211.313   7.8915 -101.6012 11.71531 
1 1 1   13    6    1 o  201.798   7.4967  ?   ?   201.798   7.4967      ?      ? 
1 1 1   13    6    2 o   86.874   2.5965   88.648   3.5959   85.100   3.7466 3.547501 5.193031 
1 1 1   13    6    3 o  273.756   8.9171  220.779   12.067  326.733   13.132 -105.9534 17.83423 
1 1 1   13    6    4 o   64.486   2.8609   38.265   4.6386   90.706   3.3498 -52.44106 5.721706 
1 1 1   13    6    5 o  152.553   6.7973  ?   ?   152.553   6.7973      ?      ? 
1 1 1   13    6    6 o  217.363   7.1549  174.763   10.338  259.964   9.8949 -85.20135 14.30988 
1 1 1   13    6    7 o  177.178   5.0284  175.609   7.1697  178.747   7.0522 -3.138229 10.05672 
1 1 1   13    6    8 o  167.729   5.1511  171.400   7.2787  164.059   7.2907 7.340714 10.30213 
1 1 1   13    6    9 o  190.851   5.8021  186.618   8.3304  195.084   8.0786 -8.465851 11.60423 
1 1 1   13    6   10 o  201.488   5.8022  197.672   8.0704  205.303   8.3384 -7.631042 11.60434 
1 1 1   13    6   11 o  132.199   3.8659  131.695   5.3475  132.704   5.5845 -1.009140 7.731880 
1 1 1   13    6   12 o   42.046   2.3568   41.880   3.2319   42.212   3.4312 -0.3316879 4.713640 
1 1 1   13    6   13 o   35.993   2.4774   31.854   3.6653   40.132   3.3341 -8.278389 4.954867 
1 1 1   13    6   14 o   27.661   2.7465   10.094   4.5293   45.227   3.1079 -35.13325 5.493040 
1 1 1   13    6   15 o   62.497   2.6665   62.598   3.4030   62.395   4.1061 0.2029114 5.333006 
1 1 1   13    6   16 o  171.104   5.8454  169.052   7.7925  173.155   8.7151 -4.103271 11.69086 
1 1 1   13    6   17 f   56.775   4.1430   27.099   7.2290   86.452   4.0497 -59.35251 8.286047 
1 1 1   13    6   18 f   84.760   3.4034   83.685   4.6670   85.836   4.9548 -2.151703 6.806706 
1 1 1   13    6   19 o   83.073   3.0041   76.940   4.9922   89.206   3.3431 -12.26531 6.008171 
1 1 1   13    6   20 o   18.316   6.2564   18.316   6.2564  ?   ?       ?      ? 
1 1 1   13    6   21 o   38.392   4.8396   38.392   4.8396  ?   ?       ?      ? 
1 1 1   13    6   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6   23 o   81.686   3.6013   84.099   4.0542   79.273   5.9532 4.825577 7.202624 
1 1 1   13    6   24 o   27.875   3.8768   12.354   5.5696   43.395   5.3943 -31.04025 7.753641 
1 1 1   13    6   25 o   45.127   3.6380   50.201   4.2565   40.052   5.9011 10.14941 7.276048 
1 1 1   13    6   26 o   23.712   4.3002   12.282   5.6810   35.141   6.4570 -22.85936 8.600379 
1 1 1   13    6   27 o   38.856   4.7375   33.301   5.0504   44.411   8.0169 -11.10912 9.475063 
1 1 1   13    6   28 o   28.873   5.4850   21.551   8.6981   36.196   6.6846 -14.64513 10.97005 
1 1 1   13    6   29 o   21.997   5.2922   20.531   6.8515   23.463   8.0677 -2.932640 10.58448 
1 1 1   13    6   30 o   15.358   4.6871   16.104   6.6231   14.613   6.6339 1.491431 9.374113 
1 1 1   13    6   31 o   14.809   4.6224   14.796   6.3300   14.822   6.7378 -0.2558517E-01 9.244820 
1 1 1   13    6   32 o   17.604   5.1281   17.033   6.8268   18.175   7.6541 -1.142216 10.25624 
1 1 1   13    7    0 o  145.500   4.1936  129.033   6.0961  161.966   5.7603 -32.93205 8.387122 
1 1 1   13    7    1 o   46.672   1.6259   47.084   2.3247   46.261   2.2737 0.8234406 3.251736 
1 1 1   13    7    2 o   74.974   2.2079   74.473   3.3011   75.474   2.9329 -1.000893 4.415777 
1 1 1   13    7    3 o   86.676   3.0100   67.318   4.7920  106.035   3.6437 -38.71732 6.019917 
1 1 1   13    7    4 o  156.764   4.7539  153.895   6.5411  159.632   6.9003 -5.736298 9.507863 
1 1 1   13    7    5 o  218.883   6.0740  223.510   8.6245  214.255   8.5553 9.254959 12.14804 
1 1 1   13    7    6 o  152.448   4.3804  150.901   6.4592  153.995   5.9186 -3.094131 8.760799 
1 1 1   13    7    7 o  142.999   4.4454  145.100   6.1468  140.898   6.4237 4.201660 8.890834 
1 1 1   13    7    8 o   69.090   2.7727   69.515   4.2376   68.665   3.5768 0.8499451 5.545352 
1 1 1   13    7    9 o  137.216   4.4918  161.093   5.6961  113.340   6.9470 47.75320 8.983698 
1 1 1   13    7   10 o   17.464   3.3693   12.694   4.8874   22.234   4.6393 -9.540238 6.738631 
1 1 1   13    7   11 o   72.250   2.5166   69.558   3.7990   74.942   3.3015 -5.383942 5.033152 
1 1 1   13    7   12 f   61.461   2.3144   61.134   3.1523   61.788   3.3894 -0.6539421 4.628765 
1 1 1   13    7   13 f   37.883   2.5877   26.990   4.1662   48.776   3.0704 -21.78556 5.175412 
1 1 1   13    7   14 o  112.884   3.5004  112.672   5.3194  113.096   4.5513 -0.4245605 7.000747 
1 1 1   13    7   15 o   92.573   3.1240   89.401   4.7250   95.745   4.0880 -6.343597 6.247973 
1 1 1   13    7   16 o  101.824   5.3878  101.824   5.3878  ?   ?       ?      ? 
1 1 1   13    7   17 o  139.664   4.8205  135.548   6.7907  143.781   6.8436 -8.232300 9.641006 
1 1 1   13    7   18 o   83.929   5.5530   24.959   9.7958  142.900   5.2330 -117.9411 11.10590 
1 1 1   13    7   19 o  206.858   7.5829  204.398   10.174  209.317   11.247 -4.918793 15.16586 
1 1 1   13    7   20 o  145.093   5.5148  148.408   7.3463  141.779   8.2269 6.628815 11.02950 
1 1 1   13    7   21 o  117.723   4.6169  106.436   6.2224  129.009   6.8225 -22.57321 9.233870 
1 1 1   13    7   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    7   23 o   51.405   4.2631   30.554   7.0207   72.257   4.8380 -41.70313 8.526186 
1 1 1   13    7   24 o   39.010   3.6297   41.210   4.3930   36.810   5.7794 4.399990 7.259443 
1 1 1   13    7   25 o   38.000   4.1960   20.405   7.0292   55.595   4.5845 -35.19032 8.392072 
1 1 1   13    7   26 o   54.731   3.3145   58.542   4.0993   50.919   5.2094 7.623520 6.628913 
1 1 1   13    7   27 o   27.613   6.2360   31.718   9.4814   23.508   8.1026 8.209503 12.47196 
1 1 1   13    7   28 o   41.883   4.3474   31.319   7.0630   52.446   5.0710 -21.12623 8.694876 
1 1 1   13    7   29 o   17.683   4.9800   19.602   7.0857   15.764   6.9996 3.837367 9.960022 
1 1 1   13    7   30 o   33.320   4.3357   15.619   6.4966   51.020   5.7436 -35.40086 8.671482 
1 1 1   13    7   31 o   19.495   5.2251   18.247   6.9481   20.743   7.8059 -2.495974 10.45027 
1 1 1   13    7   32 o   27.651   5.7544   32.669   7.1473   22.632   9.0205 10.03714 11.50885 
1 1 1   13    8    0 o   70.768   2.2979   78.330   3.2664   63.207   3.2328 15.12252 4.595737 
1 1 1   13    8    1 o  225.486   7.3502  176.215   10.601  274.757   10.185 -98.54155 14.70043 
1 1 1   13    8    2 o  320.999   11.176  268.154   14.414  373.844   17.082 -105.6898 22.35103 
1 1 1   13    8    3 o  106.050   3.6234   78.727   5.9605  133.374   4.1216 -54.64687 7.246706 
1 1 1   13    8    4 o  172.890   11.577   69.514   19.396  276.266   12.647 -206.7528 23.15457 
1 1 1   13    8    5 o  341.821   19.476  341.821   19.476  ?   ?       ?      ? 
1 1 1   13    8    6 o  106.766   3.7526  105.617   4.7423  107.916   5.8172 -2.299133 7.505279 
1 1 1   13    8    7 o  141.265   8.7566   53.392   16.169  229.138   6.7287 -175.7454 17.51322 
1 1 1   13    8    8 o  235.011   6.8668  228.263   10.304  241.759   9.0793 -13.49617 13.73369 
1 1 1   13    8    9 o   13.113   3.3965   10.408   4.5249   15.817   5.0665 -5.409237 6.792965 
1 1 1   13    8   10 o   91.440   3.0517   91.707   3.8809   91.172   4.7106 0.5357666 6.103397 
1 1 1   13    8   11 o  108.940   5.0881   56.922   9.0632  160.957   4.6276 -104.0349 10.17627 
1 1 1   13    8   12 o  209.367   8.0541  209.367   8.0541  ?   ?       ?      ? 
1 1 1   13    8   13 o   60.848   4.1599   17.918   7.2240  103.777   4.1271 -85.85907 8.319769 
1 1 1   13    8   14 o   30.780   2.7586   32.225   3.4846   29.336   4.2774 2.888428 5.517154 
1 1 1   13    8   15 o   59.148   4.2369   17.436   7.1494  100.861   4.5488 -83.42544 8.473785 
1 1 1   13    8   16 o   36.429   3.1776   25.780   5.1633   47.079   3.7052 -21.29896 6.355151 
1 1 1   13    8   17 o  153.249   5.4741  151.976   6.7018  154.523   8.6572 -2.547104 10.94814 
1 1 1   13    8   18 o   17.107   4.3112   12.317   5.4010   21.897   6.7213 -9.580521 8.622456 
1 1 1   13    8   19 o   19.708   4.6488   20.736   6.0987   18.680   7.0180 2.056591 9.297665 
1 1 1   13    8   20 o   98.356   2.9822   96.134   4.5730  100.578   3.8292 -4.443771 5.964467 
1 1 1   13    8   21 o   40.471   5.6801   40.471   5.6801  ?   ?       ?      ? 
1 1 1   13    8   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8   24 o   14.821   4.4507   12.510   5.6748   17.132   6.8578 -4.621567 8.901329 
1 1 1   13    8   25 o   71.775   3.3437   72.266   4.3496   71.284   5.0795 0.9819946 6.687322 
1 1 1   13    8   26 o   18.963   4.8060   14.363   6.1466   23.563   7.3900 -9.199751 9.612093 
1 1 1   13    8   27 o   30.619   4.4224   22.333   6.9157   38.905   5.5140 -16.57166 8.844852 
1 1 1   13    8   28 o   55.043   3.3890   56.778   4.4298   53.309   5.1302 3.469398 6.778033 
1 1 1   13    8   29 o   15.214   4.7018   14.363   6.3135   16.065   6.9689 -1.702217 9.403546 
1 1 1   13    8   30 o   14.828   4.6444   13.564   6.1388   16.093   6.9710 -2.528382 9.288734 
1 1 1   13    8   31 o   15.763   4.7280   18.418   7.2197   13.108   6.1067 5.309772 9.456038 
1 1 1   13    8   32 o   30.824   7.0829   28.618   10.588   33.029   9.4104 -4.411148 14.16570 
1 1 1   13    9    0 o   84.097   2.4420   78.534   3.6843   89.660   3.2060 -11.12637 4.883905 
1 1 1   13    9    1 o   89.653   3.0907   94.685   4.0998   84.622   4.6263 10.06323 6.181493 
1 1 1   13    9    2 o   72.695   4.1294   35.184   7.4086  110.206   3.6495 -75.02239 8.258754 
1 1 1   13    9    3 o  163.599   4.8588  138.943   6.9613  188.255   6.7804 -49.31119 9.717681 
1 1 1   13    9    4 o  225.359   6.0313  226.464   8.3473  224.254   8.7079 2.210007 12.06255 
1 1 1   13    9    5 o  100.831   3.0856   98.536   4.6524  103.126   4.0545 -4.590012 6.171256 
1 1 1   13    9    6 o   72.312   4.6042   31.039   8.0650  113.585   4.4440 -82.54552 9.208332 
1 1 1   13    9    7 o  100.573   3.2548  108.572   4.3470   92.574   4.8456 15.99773 6.509700 
1 1 1   13    9    8 o   53.778   2.2570   56.780   2.9905   50.775   3.3812 6.005100 4.513915 
1 1 1   13    9    9 o  163.316   4.6850  169.358   6.2943  157.275   6.9412 12.08244 9.370062 
1 1 1   13    9   10 o   29.633   3.1795   19.626   4.9387   39.640   4.0057 -20.01383 6.358955 
1 1 1   13    9   11 o   69.749   2.4191   67.713   3.2685   71.784   3.5673 -4.070763 4.838263 
1 1 1   13    9   12 o   67.163   2.6110   70.400   3.3915   63.926   3.9707 6.473976 5.221941 
1 1 1   13    9   13 o   24.628   2.9894   10.007   4.5053   39.250   3.9304 -29.24280 5.978763 
1 1 1   13    9   14 o   17.929   3.7504   14.787   5.4362   21.072   5.1680 -6.285273 7.500728 
1 1 1   13    9   15 o   55.856   2.4309   55.459   3.2470   56.253   3.6186 -0.7940063 4.861785 
1 1 1   13    9   16 o  159.110   5.0447  159.696   6.6170  158.525   7.6164 1.171036 10.08932 
1 1 1   13    9   17 o   18.969   3.7913   11.195   5.0420   26.743   5.6633 -15.54807 7.582543 
1 1 1   13    9   18 f   36.054   3.7533   26.954   5.9601   45.153   4.5638 -18.19914 7.506695 
1 1 1   13    9   19 o   21.322   4.4886   15.099   6.0944   27.546   6.5915 -12.44656 8.977180 
1 1 1   13    9   20 o   87.242   3.3483   87.452   4.2781   87.032   5.1520 0.4195938 6.696613 
1 1 1   13    9   21 o   39.618   3.4711   15.046   6.3166   64.190   2.8803 -49.14321 6.942255 
1 1 1   13    9   22 o  122.322   5.9756  122.322   5.9756  ?   ?       ?      ? 
1 1 1   13    9   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9   24 o   21.204   4.5016   13.875   5.9203   28.533   6.7828 -14.65807 9.003145 
1 1 1   13    9   25 o   37.905   4.4035   20.831   7.0404   54.980   5.2912 -34.14833 8.807046 
1 1 1   13    9   26 o   33.932   4.5236   34.683   5.3847   33.182   7.2702 1.500687 9.047129 
1 1 1   13    9   27 o   35.683   4.4843   39.456   5.2609   31.911   7.2634 7.545433 8.968499 
1 1 1   13    9   28 o   26.920   4.1131   13.027   5.9144   40.814   5.7174 -27.78697 8.226111 
1 1 1   13    9   29 o   45.087   4.5339   26.699   7.6053   63.475   4.9381 -36.77577 9.067874 
1 1 1   13    9   30 o   57.372   3.9006   54.413   5.8899   60.330   5.1155 -5.917255 7.801260 
1 1 1   13    9   31 o   74.517   4.7499   79.825   5.9688   69.208   7.3906 10.61707 9.499864 
1 1 1   13    9   32 o   32.705   4.6530   13.052   6.1298   52.358   7.0020 -39.30634 9.306050 
1 1 1   13    9   33 o   13.480   4.4407   13.661   6.2215   13.298   6.3381 0.3623257 8.881351 
1 1 1   13   10    0 o   60.538   2.1432   60.064   3.2334   61.013   2.8140 -0.9482994 4.286412 
1 1 1   13   10    1 o  269.102   11.461  269.102   11.461  ?   ?       ?      ? 
1 1 1   13   10    2 o   56.604   2.1185   57.541   2.8064   55.667   3.1743 1.873795 4.237012 
1 1 1   13   10    3 o  102.543   4.9377   56.871   8.1038  148.215   5.6438 -91.34418 9.875463 
1 1 1   13   10    4 o  120.172   3.5694  128.837   4.8325  111.507   5.2545 17.32996 7.138832 
1 1 1   13   10    5 o  173.732   5.4431  177.696   7.3060  169.769   8.0704 7.927887 10.88622 
1 1 1   13   10    6 o   18.572   3.1225   20.166   4.0909   16.977   4.7184 3.189674 6.244915 
1 1 1   13   10    7 o  177.620   5.3124  181.560   6.6513  173.681   8.2854 7.878204 10.62484 
1 1 1   13   10    8 o  198.681   7.6982  198.681   7.6982  ?   ?       ?      ? 
1 1 1   13   10    9 o  114.443   3.7393  114.160   4.9201  114.727   5.6322 -0.5665283 7.478548 
1 1 1   13   10   10 o  168.523   5.1128  168.618   7.2011  168.428   7.2600 0.1900940 10.22561 
1 1 1   13   10   11 o   92.295   2.9792   93.447   4.0653   91.142   4.3560 2.304337 5.958309 
1 1 1   13   10   12 o   39.063   2.5504   49.528   2.6500   28.598   4.3585 20.92980 5.100869 
1 1 1   13   10   13 o   37.897   2.5137   37.792   3.2353   38.001   3.8480 -0.2092628 5.027325 
1 1 1   13   10   14 f  192.613   6.8535  205.973   10.182  179.253   9.1766 26.72046 13.70705 
1 1 1   13   10   15 o  132.754   8.4951   37.636   15.268  227.873   7.4528 -190.2364 16.99018 
1 1 1   13   10   16 o   47.661   3.8990   17.974   6.7406   77.348   3.9209 -59.37437 7.798025 
1 1 1   13   10   17 o   91.693   5.9355   91.693   5.9355  ?   ?       ?      ? 
1 1 1   13   10   18 o  119.711   4.8418  117.458   6.6809  121.964   7.0097 -4.505447 9.683535 
1 1 1   13   10   19 o  134.784   4.9237  135.017   6.2165  134.552   7.6371 0.4650574 9.847354 
1 1 1   13   10   20 o  108.092   4.2784  108.555   5.5067  107.629   6.5495 0.9259491 8.556861 
1 1 1   13   10   21 o   43.445   4.1470   16.129   6.6467   70.760   4.9612 -54.63115 8.294074 
1 1 1   13   10   22 o   73.332   5.3728   32.572   8.9527  114.091   5.9428 -81.51853 10.74556 
1 1 1   13   10   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   10   24 o   19.706   4.7988   21.883   6.6938   17.528   6.8779 4.354549 9.597585 
1 1 1   13   10   25 o   39.839   3.7242   40.470   5.1048   39.207   5.4239 1.262863 7.448303 
1 1 1   13   10   26 o   18.999   4.9989   17.378   6.7966   20.619   7.3324 -3.240196 9.997869 
1 1 1   13   10   27 o   57.395   4.7814   21.695   8.3640   93.096   4.6357 -71.40108 9.562781 
1 1 1   13   10   28 o   21.233   4.9212   17.641   6.7789   24.825   7.1357 -7.184034 9.842369 
1 1 1   13   10   29 o   38.494   4.0675   38.757   5.4728   38.230   6.0190 0.5274849 8.135051 
1 1 1   13   10   30 o   26.010   5.3372   24.428   7.3556   27.592   7.7353 -3.164692 10.67430 
1 1 1   13   10   31 o   16.604   4.8625   16.448   6.7549   16.760   6.9964 -0.3114777 9.725094 
1 1 1   13   10   32 o   18.636   4.8922   11.457   5.4835   25.814   8.1035 -14.35635 9.784423 
1 1 1   13   10   33 o   26.537   5.7582   29.531   7.5904   23.543   8.6610 5.987463 11.51639 
1 1 1   13   11    0 o  109.353   3.1344  108.693   4.5325  110.013   4.3306 -1.320343 6.268774 
1 1 1   13   11    1 o  108.941   3.3044  106.979   4.5545  110.903   4.7889 -3.923111 6.608871 
1 1 1   13   11    2 o   68.782   2.4473   57.644   3.4812   79.920   3.4407 -22.27587 4.894562 
1 1 1   13   11    3 o   77.817   2.3933   84.752   3.2144   70.882   3.5469 13.86945 4.786693 
1 1 1   13   11    4 o  150.105   4.9900  156.095   6.5459  144.116   7.5333 11.97893 9.979980 
1 1 1   13   11    5 o  103.454   3.8697   85.085   4.8938  121.823   5.9957 -36.73819 7.739401 
1 1 1   13   11    6 o   75.032   3.8379  ?   ?    75.032   3.8379      ?      ? 
1 1 1   13   11    7 o   92.710   2.9989  108.858   3.4657   76.561   4.8952 32.29729 5.997828 
1 1 1   13   11    8 o   58.583   2.7714   38.226   4.6054   78.940   3.0844 -40.71370 5.542807 
1 1 1   13   11    9 o   9.9620   4.3625   9.9620   4.3625  ?   ?       ?      ? 
1 1 1   13   11   10 o  152.064   4.3899  156.655   5.8033  147.474   6.5883 9.180847 8.779785 
1 1 1   13   11   11 f  159.916   4.4632  167.244   5.8552  152.588   6.7379 14.65591 8.926495 
1 1 1   13   11   12 o   84.613   2.9033   86.914   3.6496   82.311   4.5163 4.602463 5.806616 
1 1 1   13   11   13 o   70.266   2.4198   68.158   3.4751   72.374   3.3681 -4.216469 4.839514 
1 1 1   13   11   14 o  134.502   4.4745  133.527   5.4173  135.477   7.1230 -1.949875 8.948985 
1 1 1   13   11   15 o  180.201   5.8298  175.989   8.1314  184.413   8.3561 -8.424454 11.65950 
1 1 1   13   11   16 o   97.456   3.5529   95.617   4.6399   99.296   5.3817 -3.679398 7.105716 
1 1 1   13   11   17 f   61.577   2.6818   58.164   3.7135   64.989   3.8703 -6.825176 5.363699 
1 1 1   13   11   18 o   80.384   3.4237   89.514   4.2864   71.253   5.3399 18.26051 6.847484 
1 1 1   13   11   19 o  107.176   4.1851  110.066   5.3424  104.286   6.4437 5.779388 8.370275 
1 1 1   13   11   20 o   62.995   3.0610   58.851   4.2479   67.140   4.4085 -8.289009 6.122066 
1 1 1   13   11   21 o   67.329   3.3505   65.282   4.2359   69.376   5.1923 -4.094704 6.700976 
1 1 1   13   11   22 o   59.380   4.8500   19.575   7.7875   99.186   5.7830 -79.61079 9.699933 
1 1 1   13   11   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11   25 f   22.939   4.9930   19.369   6.8401   26.508   7.2756 -7.139786 9.986071 
1 1 1   13   11   26 o   22.539   4.9410   19.845   6.8869   25.234   7.0868 -5.389420 9.881925 
1 1 1   13   11   27 o  100.291   3.5970  100.747   5.0657   99.835   5.1081 0.9115067 7.194051 
1 1 1   13   11   28 o   31.689   4.6051   33.558   5.5452   29.821   7.3537 3.737207 9.210130 
1 1 1   13   11   29 o   20.424   5.6641   17.766   8.1919   23.083   7.8244 -5.316591 11.32819 
1 1 1   13   11   30 f   27.932   4.1868   13.285   6.0386   42.578   5.8009 -29.29251 8.373523 
1 1 1   13   11   31 o   19.297   5.1805   18.582   7.0708   20.011   7.5731 -1.429140 10.36092 
1 1 1   13   11   32 f   12.719   4.2106   12.209   5.7288   13.229   6.1722 -1.019897 8.421108 
1 1 1   13   11   33 o   22.833   5.5033   17.792   7.4593   27.874   8.0935 -10.08229 11.00657 
1 1 1   13   12    0 o  133.087   3.9755  136.539   4.2335  129.634   6.7301 6.904724 7.950904 
1 1 1   13   12    1 o   42.274   1.9460   41.892   2.6457   42.656   2.8544 -0.7640190 3.891984 
1 1 1   13   12    2 o   87.087   2.8200   87.783   3.5875   86.392   4.3521 1.390358 5.640073 
1 1 1   13   12    3 f   51.661   2.7656   51.661   2.7656  ?   ?       ?      ? 
1 1 1   13   12    4 o  176.295   5.3191  153.700   7.8036  198.890   7.2301 -45.18925 10.63820 
1 1 1   13   12    5 o  125.013   4.1053  123.260   5.3585  126.766   6.2209 -3.505959 8.210566 
1 1 1   13   12    6 o   62.779   2.5017   63.613   3.2640   61.945   3.7921 1.668385 5.003378 
1 1 1   13   12    7 o   91.506   3.5011   67.485   5.0652  115.526   4.8347 -48.04063 7.002168 
1 1 1   13   12    8 o  118.921   3.7725  124.364   5.2796  113.479   5.3901 10.88470 7.545056 
1 1 1   13   12    9 o  111.509   3.9992   86.495   5.8140  136.522   5.4930 -50.02628 7.998449 
1 1 1   13   12   10 o   63.162   4.2695   20.351   7.7561  105.974   3.5717 -85.62358 8.539014 
1 1 1   13   12   11 o  170.774   4.8966  171.098   6.3826  170.450   7.4276 0.6486359 9.793239 
1 1 1   13   12   12 o  146.660   4.9683  124.818   7.5716  168.501   6.4350 -43.68361 9.936696 
1 1 1   13   12   13 o   62.608   4.4551   24.133   7.8127  101.084   4.2839 -76.95113 8.910131 
1 1 1   13   12   14 o   29.356   3.1445   13.458   5.3507   45.255   3.3046 -31.79613 6.288906 
1 1 1   13   12   15 o  137.481   4.5718  142.629   6.1476  132.334   6.7684 10.29477 9.143520 
1 1 1   13   12   16 o   23.717   3.8811   22.167   5.6764   25.266   5.2944 -3.098309 7.762278 
1 1 1   13   12   17 o   97.193   3.5184   95.220   4.6625   99.167   5.2704 -3.946411 7.036734 
1 1 1   13   12   18 o   41.375   3.2785   39.849   4.5363   42.900   4.7347 -3.051380 6.557062 
1 1 1   13   12   19 o  114.037   3.7034  112.719   5.9072  115.355   4.4683 -2.636116 7.406828 
1 1 1   13   12   20 o  109.402   4.1394  104.774   5.5387  114.029   6.1532 -9.254997 8.278857 
1 1 1   13   12   21 o   24.320   4.7061   26.147   6.3529   22.493   6.9448 3.653496 9.412252 
1 1 1   13   12   22 o   58.714   3.2775   56.939   4.4196   60.489   4.8411 -3.550709 6.555083 
1 1 1   13   12   23 o   96.997   4.7650   96.997   4.7650  ?   ?       ?      ? 
1 1 1   13   12   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   12   25 f   26.421   4.7697   27.008   6.6941   25.834   6.7962 1.173283 9.539386 
1 1 1   13   12   26 o   44.769   4.9529   46.799   8.4172   42.739   5.2227 4.059639 9.905847 
1 1 1   13   12   27 o   33.753   4.0905   16.455   6.6939   51.050   4.7034 -34.59454 8.181046 
1 1 1   13   12   28 o   19.086   5.0535   18.776   7.0756   19.396   7.2172 -0.6202660 10.10705 
1 1 1   13   12   29 o   16.421   4.7964   13.799   6.1117   19.043   7.3940 -5.243772 9.592866 
1 1 1   13   12   30 o   17.245   4.9801   17.139   6.8656   17.351   7.2160 -0.2122955 9.960255 
1 1 1   13   12   31 o   16.391   4.6905   13.030   5.9501   19.751   7.2526 -6.721313 9.381028 
1 1 1   13   12   32 o   19.323   5.2366   20.324   7.5134   18.323   7.2964 2.001860 10.47320 
1 1 1   13   12   33 o   19.663   5.2918   19.760   7.2854   19.565   7.6770 0.1953411 10.58362 
1 1 1   13   13    0 o   19.489   1.9205   16.023   2.5994   22.955   2.8279 -6.931610 3.841081 
1 1 1   13   13    1 o   65.621   1.9098   64.770   2.2097   66.472   3.1156 -1.701828 3.819612 
1 1 1   13   13    2 o   79.665   2.4701   79.630   3.5999   79.700   3.3831 -0.6986237E-01 4.940118 
1 1 1   13   13    3 o  110.257   3.5052  117.530   4.0362  102.985   5.7318 14.54503 7.010321 
1 1 1   13   13    4 o  114.374   3.5920  122.872   4.6733  105.875   5.4563 16.99754 7.184042 
1 1 1   13   13    5 o  129.035   4.4242  114.838   5.5041  143.232   6.9283 -28.39381 8.848492 
1 1 1   13   13    6 o  142.408   4.7524  146.071   5.7648  138.745   7.5570 7.325836 9.504771 
1 1 1   13   13    7 o   90.980   2.9750   94.362   3.9240   87.597   4.4726 6.764931 5.949919 
1 1 1   13   13    8 f   46.428   3.7056   20.397   6.3061   72.458   3.8935 -52.06117 7.411278 
1 1 1   13   13    9 o  116.293   4.0095  131.278   4.1909  101.309   6.8368 29.96970 8.019088 
1 1 1   13   13   10 o   85.453   2.8388   86.837   3.5894   84.070   4.3990 2.766365 5.677593 
1 1 1   13   13   11 o   55.620   2.4092   50.351   3.3292   60.889   3.4834 -10.53845 4.818467 
1 1 1   13   13   12 o   65.923   4.5785   20.104   8.0289  111.742   4.4032 -91.63809 9.157058 
1 1 1   13   13   13 o  151.204   4.9648  154.876   7.0915  147.531   6.9504 7.345261 9.929639 
1 1 1   13   13   14 o  117.451   3.7976  100.810   5.8372  134.092   4.8595 -33.28208 7.595247 
1 1 1   13   13   15 o  115.428   7.7235   39.401   13.794  191.456   6.9527 -152.0554 15.44691 
1 1 1   13   13   16 o   28.356   3.3860   13.154   5.4926   43.557   3.9613 -30.40254 6.772043 
1 1 1   13   13   17 o   27.156   3.8698   27.060   5.0275   27.253   5.8845 -0.1934891 7.739696 
1 1 1   13   13   18 o   93.504   3.6287   91.678   4.5088   95.330   5.6869 -3.652275 7.257409 
1 1 1   13   13   19 o  131.697   5.9465  131.697   5.9465  ?   ?       ?      ? 
1 1 1   13   13   20 f   75.180   3.5409   63.753   4.6126   86.606   5.3735 -22.85266 7.081716 
1 1 1   13   13   21 o   87.095   4.5381   61.470   6.9261  112.720   5.8657 -51.25002 9.076184 
1 1 1   13   13   22 o   67.646   4.7267   40.358   7.4765   94.933   5.7854 -54.57457 9.453472 
1 1 1   13   13   23 o   31.441   3.6120   15.408   6.3651   47.474   3.4164 -32.06644 7.224038 
1 1 1   13   13   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   13   25 o   42.886   4.2541   19.322   7.2972   66.450   4.3749 -47.12807 8.508189 
1 1 1   13   13   26 o   61.944   4.9794   24.924   8.5790   98.963   5.0574 -74.03919 9.958714 
1 1 1   13   13   27 f   64.847   4.7468   36.108   8.1348   93.587   4.8943 -57.47878 9.493671 
1 1 1   13   13   28 o   25.619   4.9762   17.962   6.9222   33.276   7.1507 -15.31328 9.952364 
1 1 1   13   13   29 o   14.872   6.4151   14.872   6.4151  ?   ?       ?      ? 
1 1 1   13   13   30 o   19.158   4.9821   16.494   6.5945   21.821   7.4698 -5.327686 9.964175 
1 1 1   13   13   31 o   15.205   4.6233   17.236   6.9671   13.173   6.0794 4.063474 9.246589 
1 1 1   13   13   32 o   17.191   5.1327   15.292   6.5621   19.090   7.8941 -3.797334 10.26538 
1 1 1   13   13   33 o   20.365   5.2965   15.693   7.0156   25.037   7.9369 -9.343823 10.59303 
1 1 1   13   14    0 o   66.364   1.7369   67.368   2.0825   65.360   2.7804 2.007858 3.473862 
1 1 1   13   14    1 f  132.014   3.8281  135.058   5.7441  128.970   5.0619 6.087646 7.656195 
1 1 1   13   14    2 o   19.285   2.1449   22.249   2.1822   16.322   3.6933 5.927792 4.289823 
1 1 1   13   14    3 o   26.300   2.6394   16.751   4.7225   35.850   2.3587 -19.09923 5.278815 
1 1 1   13   14    4 o  103.890   2.7956  101.602   4.0775  106.178   3.8255 -4.575981 5.591137 
1 1 1   13   14    5 o  129.936   3.9292  127.768   5.7758  132.104   5.3287 -4.336235 7.858404 
1 1 1   13   14    6 o   52.393   2.1637   54.526   2.9018   50.260   3.2103 4.265270 4.327430 
1 1 1   13   14    7 o  224.900   6.1482  218.925   8.9869  230.876   8.3926 -11.95108 12.29635 
1 1 1   13   14    8 o   91.766   3.3821   91.833   4.2535   91.700   5.2595 0.1336365 6.764158 
1 1 1   13   14    9 o   21.471   2.8860   11.723   4.7379   31.219   3.2966 -19.49619 5.771947 
1 1 1   13   14   10 o   71.987   2.4779   71.734   3.2454   72.239   3.7454 -0.5047150 4.955842 
1 1 1   13   14   11 o   63.215   4.1907   18.467   7.6515  107.963   3.4210 -89.49653 8.381458 
1 1 1   13   14   12 o  162.884   4.9158  159.873   6.4578  165.895   7.4132 -6.022598 9.831513 
1 1 1   13   14   13 o   26.404   3.1199   13.163   5.2503   39.645   3.3718 -26.48244 6.239763 
1 1 1   13   14   14 o   77.728   2.8017   93.971   3.3776   61.486   4.4710 32.48544 5.603354 
1 1 1   13   14   15 o   76.657   3.6052   67.704   5.5090   85.610   4.6519 -17.90635 7.210334 
1 1 1   13   14   16 o   25.484   3.7094   14.898   5.8915   36.070   4.5089 -21.17270 7.418890 
1 1 1   13   14   17 o   61.441   2.8932   56.970   4.2230   65.911   3.9557 -8.940948 5.786333 
1 1 1   13   14   18 o  156.437   5.7111  148.292   7.9902  164.582   8.1623 -16.28957 11.42214 
1 1 1   13   14   19 o   51.104   3.8414   32.305   6.0570   69.904   4.7263 -37.59964 7.682841 
1 1 1   13   14   20 o   38.015   4.1727   17.519   6.7088   58.510   4.9635 -40.99147 8.345347 
1 1 1   13   14   21 o   52.490   4.3425   15.042   6.6360   89.937   5.6030 -74.89482 8.684996 
1 1 1   13   14   22 o   59.851   2.8326   60.344   4.4315   59.359   3.5292 0.9846344 5.665104 
1 1 1   13   14   23 o   54.757   3.3085   53.785   4.4042   55.728   4.9385 -1.942535 6.617059 
1 1 1   13   14   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   14   25 o   39.527   5.4104  ?   ?    39.527   5.4104      ?      ? 
1 1 1   13   14   26 o   17.435   4.9162   15.126   6.5284   19.744   7.3523 -4.618349 9.832464 
1 1 1   13   14   27 o   25.155   5.0151   24.353   6.9235   25.956   7.2573 -1.603107 10.03011 
1 1 1   13   14   28 o   53.064   3.3090   53.544   4.5767   52.584   4.7804 0.9607735 6.618068 
1 1 1   13   14   29 o   30.750   4.8949   30.403   6.8979   31.098   6.9470 -0.6953335 9.789873 
1 1 1   13   14   30 o   17.568   5.0321   15.833   6.7476   19.302   7.4671 -3.469151 10.06419 
1 1 1   13   14   31 o   23.046   5.3822   24.916   7.5194   21.175   7.7025 3.741888 10.76433 
1 1 1   13   14   32 o   13.938   4.4599   13.544   6.0862   14.331   6.5208 -0.7865591 8.919791 
1 1 1   13   14   33 o   14.828   4.6680   16.878   7.1940   12.777   5.9505 4.101305 9.336055 
1 1 1   13   15    0 o   44.525   1.4885   45.568   1.7886   43.481   2.3799 2.086971 2.977089 
1 1 1   13   15    1 o  116.731   3.7972  121.547   5.3850  111.916   5.3551 9.630638 7.594400 
1 1 1   13   15    2 o   49.634   1.6652   56.633   1.8024   42.635   2.8005 13.99804 3.330342 
1 1 1   13   15    3 o   29.842   1.8085   29.220   2.1613   30.464   2.9002 -1.244324 3.617013 
1 1 1   13   15    4 o   17.745   3.0381   15.592   4.7343   19.897   3.8087 -4.305069 6.076164 
1 1 1   13   15    5 o   84.061   2.9076   93.545   3.6907   74.578   4.4938 18.96707 5.815137 
1 1 1   13   15    6 o   21.279   2.9065   28.577   3.1922   13.980   4.8581 14.59774 5.812966 
1 1 1   13   15    7 o  174.281   5.2277  173.615   6.7623  174.947   7.9740 -1.332794 10.45534 
1 1 1   13   15    8 o   72.040   2.4726   73.759   3.1560   70.320   3.8072 3.438690 4.945208 
1 1 1   13   15    9 o   75.792   2.5723   75.832   3.4658   75.753   3.8021 0.7955170E-01 5.144661 
1 1 1   13   15   10 o   47.276   3.6728   15.841   6.3440   78.711   3.7030 -62.86999 7.345690 
1 1 1   13   15   11 o   84.965   3.1189   69.171   4.4127  100.759   4.4089 -31.58862 6.237850 
1 1 1   13   15   12 o   56.136   2.2328   57.826   3.0211   54.447   3.2885 3.379211 4.465563 
1 1 1   13   15   13 o   60.094   4.1510   29.612   7.2543   90.576   4.0371 -60.96431 8.301955 
1 1 1   13   15   14 f  100.951   3.5453   99.673   4.4124  102.229   5.5504 -2.556511 7.090550 
1 1 1   13   15   15 o   93.629   4.5165   62.455   6.8120  124.803   5.9322 -62.34750 9.032997 
1 1 1   13   15   16 o   15.857   4.2245   12.505   5.5329   19.209   6.3853 -6.704687 8.448954 
1 1 1   13   15   17 o   73.915   2.9650   70.945   3.7803   76.885   4.5689 -5.939735 5.930085 
1 1 1   13   15   18 o   42.766   3.9668   26.294   6.6578   59.238   4.3147 -32.94419 7.933649 
1 1 1   13   15   19 o   40.960   3.8075   14.059   6.1202   67.862   4.5312 -53.80302 7.615010 
1 1 1   13   15   20 o  106.270   4.3260  105.010   5.5593  107.530   6.6297 -2.519493 8.652081 
1 1 1   13   15   21 o   66.747   3.5305   65.956   4.2800   67.538   5.6159 -1.582596 7.060969 
1 1 1   13   15   22 f   28.965   4.5261   26.065   6.2152   31.865   6.5814 -5.799961 9.052241 
1 1 1   13   15   23 o   20.630   4.3427   11.707   5.3534   29.553   6.8393 -17.84557 8.685368 
1 1 1   13   15   24 o   15.407   6.4534   15.407   6.4534  ?   ?       ?      ? 
1 1 1   13   15   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   15   26 o   18.329   4.8928   15.721   6.5885   20.936   7.2353 -5.214479 9.785623 
1 1 1   13   15   27 o   49.136   4.6459   49.501   7.9532   48.771   4.8046 0.7298775 9.291763 
1 1 1   13   15   28 o   65.883   3.2803   66.157   4.4706   65.610   4.8018 0.5472412 6.560694 
1 1 1   13   15   29 o   16.925   4.8131   20.303   7.3918   13.547   6.1664 6.755761 9.626189 
1 1 1   13   15   30 o   29.104   4.8648   30.527   6.6796   27.680   7.0743 2.846666 9.729520 
1 1 1   13   15   31 f   14.690   4.6331   13.918   6.2276   15.462   6.8614 -1.543606 9.266109 
1 1 1   13   15   32 o   22.773   5.7715   22.151   8.0658   23.395   8.2574 -1.244940 11.54308 
1 1 1   13   15   33 f   14.537   4.6678   14.256   6.4719   14.818   6.7281 -0.5616693 9.335579 
1 1 1   13   16    0 o  132.811   3.8364  130.785   5.9970  134.837   4.7864 -4.051544 7.672893 
1 1 1   13   16    1 o  123.579   3.6709  120.037   3.6918  127.120   6.3462 -7.082924 7.341898 
1 1 1   13   16    2 o   73.598   2.3498   78.129   3.1540   69.068   3.4841 9.060966 4.699627 
1 1 1   13   16    3 o  150.584   4.3289  146.824   4.5310  154.344   7.3775 -7.520294 8.657771 
1 1 1   13   16    4 o   70.089   2.2968   59.536   2.9416   80.643   3.5281 -21.10637 4.593523 
1 1 1   13   16    5 o   81.082   2.4475   86.680   3.5367   75.484   3.3841 11.19545 4.894979 
1 1 1   13   16    6 o   88.006   2.9966   98.878   3.8937   77.134   4.5561 21.74435 5.993230 
1 1 1   13   16    7 o   74.911   2.3730   77.443   3.4437   72.380   3.2658 5.063416 4.745995 
1 1 1   13   16    8 o   75.424   2.3951   81.005   3.2649   69.843   3.5051 11.16244 4.790143 
1 1 1   13   16    9 o   43.576   3.3797   15.312   6.1015   71.840   2.9089 -56.52768 6.759394 
1 1 1   13   16   10 o   70.904   4.0216   37.218   7.1226  104.589   3.7363 -67.37093 8.043139 
1 1 1   13   16   11 o  184.906   5.3464  181.065   7.2202  188.746   7.8871 -7.681763 10.69286 
1 1 1   13   16   12 o   26.407   3.3733   33.984   3.7677   18.829   5.5965 15.15510 6.746545 
1 1 1   13   16   13 o   55.497   4.0789   24.271   7.2778   86.724   3.6858 -62.45233 8.157870 
1 1 1   13   16   14 o  126.017   3.9957  127.291   5.4239  124.743   5.8689 2.548431 7.991444 
1 1 1   13   16   15 o   91.110   6.1179   33.673   11.425  148.547   4.3789 -114.8744 12.23579 
1 1 1   13   16   16 o   27.943   3.8890   29.481   5.2730   26.405   5.7176 3.076042 7.777919 
1 1 1   13   16   17 o   72.678   4.0424   51.376   6.0643   93.981   5.3469 -42.60567 8.084833 
1 1 1   13   16   18 o   35.004   4.0219   16.408   6.4015   53.600   4.8706 -37.19202 8.043763 
1 1 1   13   16   19 o   44.264   3.3367   43.733   4.3847   44.795   5.0309 -1.062733 6.673493 
1 1 1   13   16   20 o   30.101   4.0861   17.421   6.3308   42.781   5.1679 -25.36000 8.172294 
1 1 1   13   16   21 o   20.062   4.9637   19.632   6.8455   20.493   7.1898 -0.8614483 9.927499 
1 1 1   13   16   22 o   91.755   3.7245   86.548   5.2017   96.963   5.3319 -10.41475 7.448924 
1 1 1   13   16   23 o   49.779   3.2535   48.041   4.5103   51.517   4.6902 -3.475945 6.506917 
1 1 1   13   16   24 o   23.989   4.8190   18.128   6.8071   29.850   6.8232 -11.72204 9.638083 
1 1 1   13   16   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   16   26 o   40.111   4.2447   17.980   7.2439   62.242   4.4266 -44.26210 8.489339 
1 1 1   13   16   27 o   38.207   5.0513   18.381   7.2893   58.033   6.9950 -39.65276 10.10268 
1 1 1   13   16   28 o   22.717   4.7376   15.252   6.6707   30.181   6.7290 -14.92943 9.475124 
1 1 1   13   16   29 o   19.660   5.8319   21.213   9.2052   18.106   7.1629 3.106859 11.66376 
1 1 1   13   16   30 o   53.115   3.6433   53.941   5.1455   52.289   5.1594 1.651344 7.286651 
1 1 1   13   16   31 o   16.229   4.9297   17.916   7.3716   14.541   6.5472 3.375204 9.859367 
1 1 1   13   16   32 o   12.738   4.1907   13.675   6.1697   11.801   5.6729 1.874565 8.381328 
1 1 1   13   16   33 o   19.408   5.3382   17.073   7.2699   21.744   7.8187 -4.671320 10.67637 
1 1 1   13   17    0 o   66.693   2.3102   66.693   2.3102  ?   ?       ?      ? 
1 1 1   13   17    1 o  141.690   5.2280  149.714   4.4405  133.666   9.4663 16.04817 10.45604 
1 1 1   13   17    2 o   70.085   1.8533   71.099   2.4716   69.070   2.7623 2.029808 3.706675 
1 1 1   13   17    3 o  173.616   4.2020  173.551   5.5589  173.681   6.3029 -0.1292267 8.404030 
1 1 1   13   17    4 o   14.599   2.9452   11.494   4.2455   17.704   4.0833 -6.209657 5.890482 
1 1 1   13   17    5 o   17.765   3.1726   21.000   4.6729   14.530   4.2924 6.470556 6.345160 
1 1 1   13   17    6 o  104.868   3.2413  114.638   3.8645   95.098   5.2049 19.54075 6.482672 
1 1 1   13   17    7 o   86.283   2.4532   90.868   3.2557   81.697   3.6707 9.170853 4.906464 
1 1 1   13   17    8 o   82.692   2.8300   84.201   4.0847   81.182   3.9179 3.019417 5.659928 
1 1 1   13   17    9 o   76.039   2.5882   75.432   3.6139   76.647   3.7061 -1.215141 5.176392 
1 1 1   13   17   10 o   18.100   2.9544   9.3151   4.3503   26.885   3.9986 -17.56961 5.908842 
1 1 1   13   17   11 o   43.174   2.4035   35.764   3.7556   50.583   3.0006 -14.81857 4.807069 
1 1 1   13   17   12 o   30.955   2.7453   29.209   4.0790   32.701   3.6753 -3.492569 5.490571 
1 1 1   13   17   13 o   17.005   3.6470   10.896   4.9528   23.115   5.3545 -12.21948 7.293914 
1 1 1   13   17   14 o   70.355   2.8907   58.325   4.3445   82.384   3.8144 -24.05883 5.781416 
1 1 1   13   17   15 o  136.725   4.7200  134.064   6.4256  139.387   6.9156 -5.322556 9.440068 
1 1 1   13   17   16 o   14.889   4.1603   13.283   5.6286   16.495   6.1280 -3.211495 8.320669 
1 1 1   13   17   17 o  108.114   4.5552  123.729   5.9446   92.498   6.9037 31.23038 9.110355 
1 1 1   13   17   18 o   88.164   3.4546   90.985   4.2366   85.343   5.4579 5.641464 6.909198 
1 1 1   13   17   19 o   39.127   3.9389   15.469   6.3155   62.785   4.7089 -47.31587 7.877786 
1 1 1   13   17   20 o   14.884   4.4278   13.373   5.8005   16.395   6.6916 -3.022308 8.855649 
1 1 1   13   17   21 o   25.033   4.7732   24.558   6.3068   25.507   7.1664 -0.9490585 9.546336 
1 1 1   13   17   22 o   29.612   4.2809   18.960   6.6866   40.264   5.3472 -21.30375 8.561727 
1 1 1   13   17   23 o   38.499   4.0575   17.139   6.8349   59.860   4.3747 -42.72052 8.115088 
1 1 1   13   17   24 o   17.893   5.0921   17.216   6.9173   18.571   7.4745 -1.355581 10.18423 
1 1 1   13   17   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   17   26 o   57.231   5.0884  ?   ?    57.231   5.0884      ?      ? 
1 1 1   13   17   27 o   35.433   4.0091   15.242   6.6310   55.623   4.5081 -40.38109 8.018293 
1 1 1   13   17   28 o   39.658   4.4964   21.220   7.9286   58.097   4.2434 -36.87744 8.992711 
1 1 1   13   17   29 f   26.725   7.0369   25.475   10.022   27.975   9.8811 -2.500391 14.07379 
1 1 1   13   17   30 o   27.657   5.5727   28.109   7.8554   27.206   7.9066 0.9026623 11.14547 
1 1 1   13   17   31 o   37.951   5.3935   33.850   8.4143   42.052   6.7497 -8.201366 10.78700 
1 1 1   13   17   32 o   16.357   4.9086   16.087   6.7129   16.628   7.1635 -0.5401592 9.817278 
1 1 1   13   17   33 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18    0 o   9.4023   3.9045   9.4023   3.9045  ?   ?       ?      ? 
1 1 1   13   18    1 o   33.731   1.7298   36.491   2.1355   30.971   2.7219 5.520504 3.459652 
1 1 1   13   18    2 o   76.213   2.0014   76.223   2.6450   76.203   3.0043 0.2004242E-01 4.002738 
1 1 1   13   18    3 o   55.459   1.9162   54.305   2.8149   56.614   2.6005 -2.308147 3.832305 
1 1 1   13   18    4 o   53.514   1.5900   53.446   1.8770   53.583   2.5670 -0.1368790 3.180028 
1 1 1   13   18    5 o   53.340   1.7404   54.586   2.2277   52.093   2.6747 2.492741 3.480878 
1 1 1   13   18    6 o  144.712   3.5521  144.152   4.1476  145.272   5.7677 -1.119400 7.104122 
1 1 1   13   18    7 o  120.375   3.0344  119.520   3.5356  121.229   4.9325 -1.708618 6.068769 
1 1 1   13   18    8 o   87.971   2.6579   91.960   3.6197   83.982   3.8931 7.977913 5.315886 
1 1 1   13   18    9 o  154.827   4.1849  163.383   5.3565  146.270   6.4312 17.11215 8.369743 
1 1 1   13   18   10 o   49.153   2.3547   47.902   3.3941   50.404   3.2648 -2.502289 4.709407 
1 1 1   13   18   11 o   50.366   4.0775   19.093   7.0660   81.640   4.0713 -62.54700 8.154954 
1 1 1   13   18   12 o   31.902   3.1291   28.755   4.7856   35.049   4.0328 -6.294596 6.258198 
1 1 1   13   18   13 o  115.368   3.7507  109.924   5.2239  120.811   5.3835 -10.88704 7.501383 
1 1 1   13   18   14 o   93.687   3.2324   93.205   4.3986   94.169   4.7377 -0.9640579 6.464832 
1 1 1   13   18   15 o  110.746   4.6160   83.373   6.8759  138.119   6.1605 -54.74670 9.232035 
1 1 1   13   18   16 o   77.496   3.0070   76.897   4.0201   78.095   4.4730 -1.197784 6.014055 
1 1 1   13   18   17 o  145.811   5.8540  119.015   8.6292  172.606   7.9130 -53.59086 11.70807 
1 1 1   13   18   18 o   44.576   3.3237   49.358   3.9790   39.794   5.3249 9.564270 6.647349 
1 1 1   13   18   19 o   43.483   3.1378   40.776   4.4874   46.190   4.3871 -5.414318 6.275594 
1 1 1   13   18   20 o   29.744   3.7207   12.204   5.6083   47.285   4.8909 -35.08083 7.441409 
1 1 1   13   18   21 o   47.314   3.2052   44.993   4.3331   49.634   4.7242 -4.641094 6.410446 
1 1 1   13   18   22 o   66.127   3.0878   50.122   5.3673   82.132   3.0544 -32.01066 6.175506 
1 1 1   13   18   23 o   23.880   4.7070   18.004   6.6409   29.755   6.6725 -11.75076 9.414083 
1 1 1   13   18   24 o   35.119   6.7813  ?   ?    35.119   6.7813      ?      ? 
1 1 1   13   18   25 o   33.042   5.9232   33.042   5.9232  ?   ?       ?      ? 
1 1 1   13   18   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   18   27 o   33.094   4.4711   21.102   7.3404   45.085   5.1072 -23.98333 8.942278 
1 1 1   13   18   28 o   27.324   4.0850   12.676   5.8862   41.972   5.6657 -29.29580 8.169933 
1 1 1   13   18   29 o   28.259   6.0506   25.630   10.110   30.887   6.6503 -5.256342 12.10128 
1 1 1   13   18   30 o   19.524   5.1969   19.965   7.2377   19.084   7.4596 0.8811283 10.39377 
1 1 1   13   18   31 o   33.896   5.0428   38.228   7.3576   29.564   6.8983 8.664667 10.08569 
1 1 1   13   18   32 o   26.147   5.8725   23.877   8.1212   28.417   8.4848 -4.540012 11.74501 
1 1 1   13   19    0 o   43.440   2.2401   43.440   2.2401  ?   ?       ?      ? 
1 1 1   13   19    1 o  117.801   3.4975  117.801   3.4975  ?   ?       ?      ? 
1 1 1   13   19    2 o   28.320   2.0167   29.489   2.5790   27.151   3.1011 2.338482 4.033392 
1 1 1   13   19    3 f   33.226   1.9426   30.973   2.7536   35.478   2.7410 -4.504404 3.885281 
1 1 1   13   19    4 o   75.877   1.9665   76.029   2.7905   75.724   2.7716 0.3049393 3.933020 
1 1 1   13   19    5 o   92.041   2.1025   91.323   2.5039   92.760   3.3782 -1.437065 4.204926 
1 1 1   13   19    6 o   68.519   2.1311   69.254   2.3993   67.784   3.5228 1.470612 4.262283 
1 1 1   13   19    7 o   49.791   1.9099   55.538   2.0546   44.043   3.2201 11.49507 3.819702 
1 1 1   13   19    8 o   48.498   1.8791   49.028   2.1831   47.969   3.0591 1.059074 3.758187 
1 1 1   13   19    9 o   38.052   3.5114   21.898   6.3570   54.207   2.9847 -32.30864 7.022829 
1 1 1   13   19   10 o   95.175   4.5267   68.789   6.1328  121.562   6.6598 -52.77293 9.053414 
1 1 1   13   19   11 o   81.058   2.5214   76.696   3.9050   85.419   3.1907 -8.723648 5.042814 
1 1 1   13   19   12 o  101.636   3.1813  103.014   4.3504  100.259   4.6428 2.755348 6.362515 
1 1 1   13   19   13 o   55.579   2.6952   53.982   3.6175   57.176   3.9964 -3.193932 5.390445 
1 1 1   13   19   14 f   84.805   3.8989   65.544   5.5741  104.067   5.4529 -38.52331 7.797705 
1 1 1   13   19   15 o   75.591   3.0178   71.619   4.0720   79.564   4.4550 -7.945282 6.035610 
1 1 1   13   19   16 o   37.098   3.8614   20.203   6.4703   53.994   4.2162 -33.79103 7.722754 
1 1 1   13   19   17 o   17.059   4.4437   14.261   6.0254   19.858   6.5331 -5.596792 8.887411 
1 1 1   13   19   18 o   31.125   3.7557   18.054   6.7501   44.197   3.2951 -26.14271 7.511467 
1 1 1   13   19   19 o   20.312   4.1945   24.411   6.6091   16.213   5.1668 8.197691 8.389017 
1 1 1   13   19   20 o   22.848   4.5362   15.715   6.3297   29.980   6.4995 -14.26490 9.072471 
1 1 1   13   19   21 o   52.745   3.3849   50.884   4.7125   54.606   4.8603 -3.722084 6.769802 
1 1 1   13   19   22 o   36.659   3.7222   33.166   5.3636   40.152   5.1625 -6.986481 7.444384 
1 1 1   13   19   23 o   37.977   4.4830   14.014   6.1973   61.939   6.4795 -47.92575 8.966085 
1 1 1   13   19   24 o   24.012   4.5269   15.681   6.3823   32.343   6.4215 -16.66188 9.053749 
1 1 1   13   19   25 o   20.193   5.2910   18.790   7.2851   21.596   7.6750 -2.806000 10.58197 
1 1 1   13   19   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   19   27 o   32.531   4.0795   14.452   6.5017   50.609   4.9293 -36.15683 8.159026 
1 1 1   13   19   28 o   19.502   5.0541   16.427   6.8194   22.578   7.4613 -6.150755 10.10814 
1 1 1   13   19   29 o   32.944   4.5411   33.212   6.4570   32.677   6.3870 0.5353470 9.082160 
1 1 1   13   19   30 o   29.269   5.4794   30.723   7.6641   27.816   7.8331 2.907679 10.95881 
1 1 1   13   19   31 o   17.886   4.9802   14.224   6.4885   21.548   7.5570 -7.324125 9.960355 
1 1 1   13   19   32 f   13.836   4.5093   12.467   6.0240   15.206   6.7116 -2.739374 9.018564 
1 1 1   13   20    0 o   16.138   4.3462   16.138   4.3462  ?   ?       ?      ? 
1 1 1   13   20    1 o   56.269   2.3592   56.269   2.3592  ?   ?       ?      ? 
1 1 1   13   20    2 o   31.173   2.0155   31.173   2.0155  ?   ?       ?      ? 
1 1 1   13   20    3 o   37.697   2.0597   39.530   2.9104   35.864   2.9152 3.665977 4.119327 
1 1 1   13   20    4 o   48.779   1.8183   49.592   2.3937   47.966   2.7376 1.626160 3.636580 
1 1 1   13   20    5 f   55.612   1.8352   56.514   2.3961   54.711   2.7804 1.802795 3.670427 
1 1 1   13   20    6 f   80.315   2.0405   80.686   2.3338   79.943   3.3479 0.7427826 4.081059 
1 1 1   13   20    7 o  131.262   3.7716  144.625   3.8901  117.899   6.4628 26.72605 7.543285 
1 1 1   13   20    8 o   86.624   2.3875   84.452   3.5005   88.796   3.2477 -4.344315 4.775018 
1 1 1   13   20    9 o   17.658   3.3414   20.465   3.9435   14.852   5.3953 5.613142 6.682858 
1 1 1   13   20   10 o   35.266   2.6925   36.427   3.9674   34.105   3.6411 2.322662 5.384915 
1 1 1   13   20   11 o   34.107   3.1803   42.714   3.3547   25.500   5.4039 17.21489 6.360512 
1 1 1   13   20   12 o   80.509   3.0858   83.550   4.0049   77.467   4.6957 6.083321 6.171558 
1 1 1   13   20   13 o   35.025   3.4336   13.646   5.8478   56.405   3.6003 -42.75883 6.867274 
1 1 1   13   20   14 o   13.816   4.1142   12.916   5.5563   14.715   6.0691 -1.799001 8.228389 
1 1 1   13   20   15 o  133.671   5.1443  132.150   5.8226  135.192   8.4824 -3.042313 10.28852 
1 1 1   13   20   16 o   62.596   3.6994   41.594   5.6928   83.598   4.7259 -42.00384 7.398791 
1 1 1   13   20   17 o   59.284   2.9247   62.671   3.7570   55.897   4.4834 6.773594 5.849410 
1 1 1   13   20   18 f   69.072   5.1285   33.714   8.7488  104.429   5.3539 -70.71545 10.25702 
1 1 1   13   20   19 o   43.215   3.2358   46.454   4.3446   39.977   4.7964 6.477783 6.471532 
1 1 1   13   20   20 o   24.303   3.9761   12.586   5.7275   36.019   5.5167 -23.43334 7.952248 
1 1 1   13   20   21 o   21.522   3.5583   12.944   5.6507   30.100   4.3261 -17.15592 7.116612 
1 1 1   13   20   22 f   27.092   4.9586   27.728   6.3009   26.457   7.6584 1.271130 9.917282 
1 1 1   13   20   23 o   35.883   4.0521   15.571   6.4559   56.195   4.8989 -40.62337 8.104176 
1 1 1   13   20   24 o   27.295   5.7258   29.003   9.0225   25.587   7.0524 3.416164 11.45168 
1 1 1   13   20   25 o   18.349   5.0092   18.899   6.9619   17.798   7.2041 1.101374 10.01833 
1 1 1   13   20   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   20   27 o   25.915   8.1699  ?   ?    25.915   8.1699      ?      ? 
1 1 1   13   20   28 o   15.719   4.7938   16.417   7.0194   15.022   6.5307 1.394727 9.587551 
1 1 1   13   20   29 o   30.867   5.3094   29.456   7.5260   32.278   7.4912 -2.822113 10.61878 
1 1 1   13   20   30 o   16.331   4.9614   14.377   6.5470   18.285   7.4564 -3.908342 9.922707 
1 1 1   13   20   31 o   23.157   5.2762   14.823   6.6539   31.491   8.1903 -16.66861 10.55247 
1 1 1   13   20   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21    0 o   42.878   2.3028   42.878   2.3028  ?   ?       ?      ? 
1 1 1   13   21    1 o  113.536   3.3594  113.536   3.3594  ?   ?       ?      ? 
1 1 1   13   21    2 o   71.446   2.6463   71.446   2.6463  ?   ?       ?      ? 
1 1 1   13   21    3 o   19.675   4.0742   19.675   4.0742  ?   ?       ?      ? 
1 1 1   13   21    4 o   30.011   2.1399   31.593   2.8988   28.429   3.1486 3.164312 4.279834 
1 1 1   13   21    5 o   38.878   1.9652   38.103   2.5360   39.653   3.0029 -1.550480 3.930493 
1 1 1   13   21    6 o   46.696   2.0457   47.725   2.5919   45.667   3.1655 2.058880 4.091299 
1 1 1   13   21    7 o  106.229   2.8229  107.405   3.4647  105.052   4.4576 2.352554 5.645760 
1 1 1   13   21    8 o  142.493   3.6818  141.712   4.3489  143.274   5.9422 -1.562408 7.363560 
1 1 1   13   21    9 o  143.741   4.2755  160.526   5.9152  126.955   6.1749 33.57074 8.550959 
1 1 1   13   21   10 o   29.957   2.5812   29.975   3.0315   29.939   4.1785 0.3581047E-01 5.162386 
1 1 1   13   21   11 o  116.785   4.1399  134.781   3.5114   98.789   7.4983 35.99260 8.279742 
1 1 1   13   21   12 o   87.992   3.0694   89.417   4.2292   86.567   4.4497 2.849121 6.138859 
1 1 1   13   21   13 o   21.074   4.2102   16.090   6.1062   26.059   5.7982 -9.969196 8.420479 
1 1 1   13   21   14 o   39.757   3.0526   37.266   4.4926   42.248   4.1340 -4.981323 6.105226 
1 1 1   13   21   15 o   54.529   3.1347   55.293   4.2778   53.764   4.5834 1.528679 6.269472 
1 1 1   13   21   16 o   32.739   3.7003   28.802   5.6334   36.676   4.7995 -7.874523 7.400681 
1 1 1   13   21   17 o   37.781   3.3446   37.652   4.5514   37.910   4.9021 -0.2574501 6.689227 
1 1 1   13   21   18 o   29.762   3.9422   14.467   6.2444   45.057   4.8137 -30.58951 7.884430 
1 1 1   13   21   19 f   88.739   3.5591   85.815   4.5716   91.663   5.4560 -5.847626 7.118107 
1 1 1   13   21   20 o   26.471   3.9956   14.232   6.1534   38.710   5.0985 -24.47802 7.991169 
1 1 1   13   21   21 o   58.344   3.2149   53.918   4.6462   62.769   4.4445 -8.851551 6.429706 
1 1 1   13   21   22 o   14.872   4.5139   13.375   5.9200   16.370   6.8158 -2.994974 9.027792 
1 1 1   13   21   23 o   21.836   4.7940   12.294   5.6627   31.378   7.7373 -19.08403 9.588057 
1 1 1   13   21   24 o   27.840   4.8039   23.772   7.0161   31.907   6.5637 -8.135309 9.607748 
1 1 1   13   21   25 o   54.819   3.9464   40.171   6.4455   69.466   4.5555 -29.29544 7.892891 
1 1 1   13   21   26 o   11.736   5.5077   11.736   5.5077  ?   ?       ?      ? 
1 1 1   13   21   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   21   28 o   19.509   5.1753   16.580   6.9129   22.438   7.7038 -5.858297 10.35067 
1 1 1   13   21   29 o   14.070   4.5540   13.687   6.3092   14.453   6.5688 -0.7662392 9.107930 
1 1 1   13   21   30 o   13.624   4.4814   14.246   6.5977   13.002   6.0664 1.244802 8.962719 
1 1 1   13   21   31 o   14.706   4.7229   14.462   6.6106   14.950   6.7469 -0.4877653 9.445708 
1 1 1   13   22    0 o  113.616   3.5626  113.616   3.5626  ?   ?       ?      ? 
1 1 1   13   22    1 o   66.970   2.4772   66.970   2.4772  ?   ?       ?      ? 
1 1 1   13   22    2 o  102.887   3.2491  102.887   3.2491  ?   ?       ?      ? 
1 1 1   13   22    3 o   85.609   2.7609   85.609   2.7609  ?   ?       ?      ? 
1 1 1   13   22    4 o   38.910   3.0020   38.910   3.0020  ?   ?       ?      ? 
1 1 1   13   22    5 o   41.457   2.0502   35.363   3.0603   47.550   2.7291 -12.18771 4.100443 
1 1 1   13   22    6 o   82.300   2.4089   79.776   3.1395   84.825   3.6544 -5.048538 4.817785 
1 1 1   13   22    7 o  126.239   3.2990  125.009   4.1940  127.469   5.0936 -2.460075 6.598032 
1 1 1   13   22    8 o  111.947   3.5856  126.467   3.3559   97.426   6.3375 29.04083 7.171206 
1 1 1   13   22    9 o   93.454   3.1487   97.156   3.0861   89.753   5.4894 7.403206 6.297438 
1 1 1   13   22   10 o   11.643   3.5025   9.5221   4.2750   13.764   5.5494 -4.241623 7.005056 
1 1 1   13   22   11 o   83.060   2.6780   79.165   2.9874   86.956   4.4454 -7.791824 5.355998 
1 1 1   13   22   12 o   92.710   3.1282  100.773   2.9497   84.646   5.5173 16.12666 6.256329 
1 1 1   13   22   13 o   29.324   3.6188   28.962   5.3923   29.686   4.8275 -0.7244205 7.237535 
1 1 1   13   22   14 o   45.765   2.9648   38.496   4.3579   53.033   4.0211 -14.53727 5.929616 
1 1 1   13   22   15 o   47.029   2.7899   49.378   3.5805   44.680   4.2794 4.697964 5.579709 
1 1 1   13   22   16 o   28.920   3.7050   13.488   5.9591   44.352   4.4043 -30.86386 7.410043 
1 1 1   13   22   17 o   90.437   3.6747   85.929   5.0335   94.945   5.3552 -9.016418 7.349404 
1 1 1   13   22   18 o   36.005   3.9515   15.387   6.4639   56.624   4.5471 -41.23732 7.903008 
1 1 1   13   22   19 o   67.897   3.2189   75.002   4.2543   60.792   4.8319 14.21008 6.437860 
1 1 1   13   22   20 o   26.669   4.1334   14.353   6.3524   38.984   5.2902 -24.63114 8.266750 
1 1 1   13   22   21 o   28.097   4.5423   35.241   5.4915   20.954   7.2369 14.28758 9.084554 
1 1 1   13   22   22 o   20.248   4.5560   13.393   5.9674   27.103   6.8862 -13.71033 9.112016 
1 1 1   13   22   23 o   19.285   5.5591   21.466   8.6884   17.103   6.9373 4.362461 11.11823 
1 1 1   13   22   24 o   47.197   3.4778   43.014   4.8247   51.380   5.0102 -8.365395 6.955503 
1 1 1   13   22   25 o   20.114   4.9801   15.621   6.6003   24.606   7.4593 -8.985234 9.960202 
1 1 1   13   22   26 o   20.533   5.8128   21.665   8.8550   19.401   7.5328 2.263271 11.62556 
1 1 1   13   22   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   22   28 f   18.855   4.9988   14.141   6.3723   23.569   7.7036 -9.427843 9.997550 
1 1 1   13   22   29 o   14.947   4.7585   12.589   5.9617   17.306   7.4184 -4.717208 9.517076 
1 1 1   13   22   30 o   19.343   5.8364   19.606   8.9109   19.080   7.5400 0.5259876 11.67287 
1 1 1   13   22   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23    0 o   11.008   4.1724   11.008   4.1724  ?   ?       ?      ? 
1 1 1   13   23    1 o   38.807   2.1727   38.807   2.1727  ?   ?       ?      ? 
1 1 1   13   23    2 o   71.356   2.8426   71.356   2.8426  ?   ?       ?      ? 
1 1 1   13   23    3 o   17.793   4.8168   17.793   4.8168  ?   ?       ?      ? 
1 1 1   13   23    4 o   43.278   2.6128   43.278   2.6128  ?   ?       ?      ? 
1 1 1   13   23    5 f   77.509   2.4003   78.986   2.7702   76.033   3.9207 2.952896 4.800609 
1 1 1   13   23    6 o   92.048   2.7051   99.005   3.2553   85.091   4.3214 13.91347 5.410296 
1 1 1   13   23    7 o   74.575   2.2199   76.107   2.7831   73.042   3.4593 3.064346 4.439872 
1 1 1   13   23    8 o   10.693   3.2127   9.2350   4.0680   12.150   4.9735 -2.915125 6.425316 
1 1 1   13   23    9 o   95.073   3.2269   94.901   3.1741   95.245   5.6193 -0.3437500 6.453785 
1 1 1   13   23   10 o   89.025   2.6594   90.182   2.9150   87.867   4.4488 2.315620 5.318716 
1 1 1   13   23   11 o   59.158   2.1791   56.874   2.6328   61.441   3.4730 -4.566380 4.358126 
1 1 1   13   23   12 o   73.042   2.7040   70.717   3.9424   75.368   3.7019 -4.651421 5.408020 
1 1 1   13   23   13 o   24.150   3.4260   23.470   3.8673   24.830   5.6562 -1.360537 6.851922 
1 1 1   13   23   14 o   18.573   3.8951   18.741   4.7865   18.405   6.1463 0.3358231 7.790270 
1 1 1   13   23   15 o   42.148   3.0801   38.204   4.4697   46.093   4.2390 -7.888901 6.160175 
1 1 1   13   23   16 o   23.399   4.2783   25.881   5.8163   20.916   6.2758 4.965256 8.556598 
1 1 1   13   23   17 o   21.711   4.4985   18.234   6.5594   25.189   6.1579 -6.955013 8.996952 
1 1 1   13   23   18 o   16.568   4.5186   14.762   6.0676   18.375   6.6975 -3.612856 9.037281 
1 1 1   13   23   19 o   31.244   4.0869   20.664   7.0515   41.824   4.1334 -21.15992 8.173713 
1 1 1   13   23   20 f   34.712   3.9411   34.892   5.7620   34.532   5.3785 0.3602104 7.882153 
1 1 1   13   23   21 o   50.853   3.7249   38.216   6.3139   63.491   3.9541 -25.27517 7.449893 
1 1 1   13   23   22 o   23.137   4.6181   16.330   6.7204   29.944   6.3358 -13.61393 9.236106 
1 1 1   13   23   23 o   31.966   4.5402   35.293   5.8410   28.640   6.9525 6.652586 9.080462 
1 1 1   13   23   24 o   19.485   4.9528   15.076   6.6595   23.894   7.3328 -8.818273 9.905501 
1 1 1   13   23   25 f   18.283   5.3728   20.679   8.6015   15.887   6.4408 4.792277 10.74567 
1 1 1   13   23   26 o   37.313   3.7670   34.823   5.7548   39.804   4.8625 -4.981220 7.533997 
1 1 1   13   23   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   23   29 o   17.735   5.1246   15.979   6.8698   19.491   7.6060 -3.511592 10.24913 
1 1 1   13   23   30 o   13.682   4.4328   14.264   6.4266   13.100   6.1071 1.163900 8.865519 
1 1 1   13   24    0 o   39.290   2.6840   39.290   2.6840  ?   ?       ?      ? 
1 1 1   13   24    1 o   39.770   2.7054   39.770   2.7054  ?   ?       ?      ? 
1 1 1   13   24    2 o   32.420   2.4296   32.420   2.4296  ?   ?       ?      ? 
1 1 1   13   24    3 o   32.643   3.4963   32.643   3.4963  ?   ?       ?      ? 
1 1 1   13   24    4 o   19.598   4.6268   19.598   4.6268  ?   ?       ?      ? 
1 1 1   13   24    5 o   29.539   3.1872   29.539   3.1872  ?   ?       ?      ? 
1 1 1   13   24    6 o   19.905   3.2313   21.638   3.5498   18.173   5.4003 3.465401 6.462528 
1 1 1   13   24    7 o   66.244   2.8005   63.964   3.7004   68.524   4.2046 -4.559864 5.601045 
1 1 1   13   24    8 o   61.482   2.1767   65.098   2.6386   57.867   3.4626 7.231297 4.353358 
1 1 1   13   24    9 o   69.998   2.2253   71.192   2.5722   68.804   3.6320 2.388702 4.450567 
1 1 1   13   24   10 o   84.465   3.3352   84.739   3.7488   84.191   5.5172 0.5474472 6.670346 
1 1 1   13   24   11 o   26.890   2.8333   24.506   3.5579   29.274   4.4104 -4.767998 5.666579 
1 1 1   13   24   12 o   66.893   1.8494   65.319   2.4373   68.466   2.7822 -3.147072 3.698786 
1 1 1   13   24   13 o   87.753   2.8487   87.201   3.8374   88.305   4.2113 -1.104248 5.697420 
1 1 1   13   24   14 o   64.915   2.4711   66.796   2.5438   63.034   4.2372 3.762642 4.942146 
1 1 1   13   24   15 o   13.588   3.8350   12.682   4.8959   14.494   5.9043 -1.811605 7.670088 
1 1 1   13   24   16 o   33.787   2.8279   35.572   2.8980   32.002   4.8570 3.570404 5.655888 
1 1 1   13   24   17 o   31.100   3.8624   30.747   5.8206   31.454   5.0788 -0.7072582 7.724879 
1 1 1   13   24   18 o   31.931   4.1078   28.011   6.7954   35.850   4.6173 -7.838886 8.215631 
1 1 1   13   24   19 o   25.939   4.5936   28.670   6.3268   23.207   6.6615 5.463694 9.187126 
1 1 1   13   24   20 f   28.262   4.4917   23.188   7.1149   33.336   5.4845 -10.14781 8.983356 
1 1 1   13   24   21 o   43.044   3.7510   13.976   6.4454   72.112   3.8389 -58.13568 7.502014 
1 1 1   13   24   22 o   82.962   3.2781   91.067   4.6250   74.857   4.6469 16.20988 6.556268 
1 1 1   13   24   23 o   15.989   4.6555   15.540   6.5921   16.437   6.5756 -0.8973074 9.310975 
1 1 1   13   24   24 o   16.232   4.6761   18.794   7.1425   13.669   6.0374 5.124126 9.352295 
1 1 1   13   24   25 o   17.567   4.8157   15.406   6.5654   19.727   7.0469 -4.321253 9.631382 
1 1 1   13   24   26 o   17.551   5.1464   12.170   5.7140   22.932   8.5611 -10.76115 10.29281 
1 1 1   13   24   27 o   18.072   7.1929   18.072   7.1929  ?   ?       ?      ? 
1 1 1   13   24   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   24   29 o   18.310   4.6734   12.506   5.7777   24.115   7.3471 -11.60968 9.346750 
1 1 1   13   25    0 o   44.107   2.3123   44.107   2.3123  ?   ?       ?      ? 
1 1 1   13   25    1 o   34.652   2.9725   34.652   2.9725  ?   ?       ?      ? 
1 1 1   13   25    2 o   22.895   4.1205   22.895   4.1205  ?   ?       ?      ? 
1 1 1   13   25    3 o   13.947   4.9200   13.947   4.9200  ?   ?       ?      ? 
1 1 1   13   25    4 o   28.116   3.5233   28.116   3.5233  ?   ?       ?      ? 
1 1 1   13   25    5 o   57.860   2.6433   57.860   2.6433  ?   ?       ?      ? 
1 1 1   13   25    6 f   43.452   2.5767   43.452   2.5767  ?   ?       ?      ? 
1 1 1   13   25    7 o   44.986   2.1541   43.857   2.7776   46.115   3.2933 -2.258324 4.308235 
1 1 1   13   25    8 o   64.785   2.5586   62.444   2.7018   67.127   4.3459 -4.683144 5.117290 
1 1 1   13   25    9 o   63.152   2.4375   63.211   2.6969   63.094   4.0612 0.1169434 4.875065 
1 1 1   13   25   10 o   35.540   1.9994   31.520   2.9395   39.561   2.7112 -8.040701 3.998871 
1 1 1   13   25   11 o   58.585   2.2070   59.706   2.4030   57.464   3.7026 2.241402 4.414055 
1 1 1   13   25   12 o   69.391   2.4066   67.081   3.2153   71.701   3.5816 -4.620224 4.813124 
1 1 1   13   25   13 o   29.401   3.0754   29.482   3.1780   29.320   5.2662 0.1620064 6.150817 
1 1 1   13   25   14 o   20.191   3.4949   24.482   3.6452   15.900   5.9641 8.582623 6.989802 
1 1 1   13   25   15 o   32.928   2.9694   28.407   3.7337   37.448   4.6184 -9.041294 5.938864 
1 1 1   13   25   16 o   18.481   4.2146   17.817   5.7754   19.145   6.1397 -1.327574 8.429229 
1 1 1   13   25   17 o   25.435   4.1981   23.353   5.6159   27.518   6.2415 -4.165606 8.396159 
1 1 1   13   25   18 o   42.703   2.7089   41.266   3.1190   44.141   4.4300 -2.875187 5.417878 
1 1 1   13   25   19 o   16.335   4.5724   14.872   6.3207   17.798   6.6088 -2.925721 9.144855 
1 1 1   13   25   20 o   18.028   4.8372   19.754   7.0917   16.301   6.5804 3.453093 9.674381 
1 1 1   13   25   21 o   32.456   4.2757   31.231   6.6046   33.681   5.4319 -2.449791 8.551394 
1 1 1   13   25   22 o   41.001   4.1721   18.541   7.3463   63.462   3.9570 -44.92131 8.344227 
1 1 1   13   25   23 o   24.621   5.0524   24.449   7.2341   24.793   7.0552 -0.3437920 10.10486 
1 1 1   13   25   24 o   21.301   4.3112   12.925   5.9835   29.676   6.2083 -16.75119 8.622365 
1 1 1   13   25   25 o   14.995   4.4387   11.583   5.5659   18.408   6.9158 -6.825336 8.877301 
1 1 1   13   25   26 o   21.709   5.2249   21.406   7.5525   22.012   7.2222 -0.6060848 10.44986 
1 1 1   13   25   27 o   18.463   4.6058   12.067   5.6974   24.858   7.2384 -12.79146 9.211681 
1 1 1   13   25   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   25   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   26    0 o   25.218   3.5783   25.218   3.5783  ?   ?       ?      ? 
1 1 1   13   26    1 o   10.421   4.5379   10.421   4.5379  ?   ?       ?      ? 
1 1 1   13   26    2 o   22.176   4.2379   22.176   4.2379  ?   ?       ?      ? 
1 1 1   13   26    3 o   20.107   4.7684   20.107   4.7684  ?   ?       ?      ? 
1 1 1   13   26    4 o   19.990   4.6647   19.990   4.6647  ?   ?       ?      ? 
1 1 1   13   26    5 o   62.564   2.7146   62.564   2.7146  ?   ?       ?      ? 
1 1 1   13   26    6 o   34.320   2.8889   34.320   2.8889  ?   ?       ?      ? 
1 1 1   13   26    7 o   29.976   3.6469   29.976   3.6469  ?   ?       ?      ? 
1 1 1   13   26    8 o   67.015   2.3818   68.494   2.9297   65.536   3.7562 2.958260 4.763651 
1 1 1   13   26    9 o   22.022   3.3348   24.504   4.0025   19.540   5.3351 4.964464 6.669558 
1 1 1   13   26   10 o   29.565   2.8339   26.599   4.0448   32.531   3.9703 -5.931829 5.667768 
1 1 1   13   26   11 o   28.703   3.0478   31.127   3.1969   26.278   5.1900 4.848703 6.095543 
1 1 1   13   26   12 o   31.924   2.7903   32.446   2.9573   31.402   4.7326 1.043978 5.580592 
1 1 1   13   26   13 o   31.182   3.5876   34.732   3.8038   27.632   6.0840 7.099440 7.175252 
1 1 1   13   26   14 o   60.690   2.6246   58.148   3.6777   63.231   3.7456 -5.083126 5.249273 
1 1 1   13   26   15 o   21.024   4.1763   23.269   5.3652   18.778   6.4016 4.490503 8.352587 
1 1 1   13   26   16 o   11.559   3.6224   10.753   4.6161   12.366   5.5838 -1.612435 7.244849 
1 1 1   13   26   17 o   46.488   2.7750   46.524   3.6580   46.451   4.1738 0.7258224E-01 5.549950 
1 1 1   13   26   18 o   40.800   3.1388   34.452   4.5834   47.148   4.2896 -12.69617 6.277607 
1 1 1   13   26   19 o   41.472   2.9750   42.481   3.7676   40.464   4.6053 2.016804 5.950069 
1 1 1   13   26   20 o   31.076   3.2105   28.171   3.8249   33.980   5.1574 -5.809275 6.420995 
1 1 1   13   26   21 o   60.026   3.1111   60.801   4.5148   59.251   4.2815 1.550449 6.222114 
1 1 1   13   26   22 o   72.716   3.3512   67.198   4.7982   78.234   4.6797 -11.03573 6.702362 
1 1 1   13   26   23 o   33.593   4.1579   16.879   6.8976   50.308   4.6451 -33.42856 8.315858 
1 1 1   13   26   24 o   12.794   4.1800   14.764   6.4945   10.824   5.2643 3.939830 8.360088 
1 1 1   13   26   25 o   15.464   4.6899   15.987   6.8198   14.941   6.4397 1.046357 9.379731 
1 1 1   13   26   26 o   11.963   3.9977   12.038   5.7473   11.889   5.5584 0.1483011 7.995447 
1 1 1   13   26   27 o   31.364   5.2178   33.202   7.6098   29.526   7.1410 3.676138 10.43568 
1 1 1   13   26   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   27    0 o   29.521   3.4781   29.521   3.4781  ?   ?       ?      ? 
1 1 1   13   27    1 f   22.980   4.9792   22.980   4.9792  ?   ?       ?      ? 
1 1 1   13   27    2 o   26.407   3.6988   26.407   3.6988  ?   ?       ?      ? 
1 1 1   13   27    3 o   19.535   5.4753   19.535   5.4753  ?   ?       ?      ? 
1 1 1   13   27    4 o   25.933   3.9462   25.933   3.9462  ?   ?       ?      ? 
1 1 1   13   27    5 o   25.848   3.2545   25.848   3.2545  ?   ?       ?      ? 
1 1 1   13   27    6 o   38.802   3.0720   38.802   3.0720  ?   ?       ?      ? 
1 1 1   13   27    7 o   21.890   4.6647   21.890   4.6647  ?   ?       ?      ? 
1 1 1   13   27    8 o   18.559   5.3627   18.559   5.3627  ?   ?       ?      ? 
1 1 1   13   27    9 o   28.772   2.7914   29.424   3.6590   28.121   4.2164 1.303152 5.582706 
1 1 1   13   27   10 o   17.736   3.7512   18.842   4.9480   16.629   5.6396 2.212969 7.502491 
1 1 1   13   27   11 o   36.045   2.6398   32.647   3.3584   39.442   4.0738 -6.795429 5.279690 
1 1 1   13   27   12 o   30.858   3.1155   30.536   4.1867   31.181   4.6147 -0.6447849 6.230902 
1 1 1   13   27   13 f   29.207   3.3423   27.284   4.8946   31.131   4.5527 -3.847078 6.684641 
1 1 1   13   27   14 o   47.996   3.0643   39.776   4.2964   56.216   4.3706 -16.43987 6.128698 
1 1 1   13   27   15 o   43.932   2.7237   44.020   3.4430   43.844   4.2213 0.1755371 5.447342 
1 1 1   13   27   16 o   14.518   4.1530   12.809   5.5583   16.226   6.1721 -3.416253 8.305927 
1 1 1   13   27   17 o   15.489   4.0653   14.626   5.2136   16.352   6.2391 -1.725213 8.130692 
1 1 1   13   27   18 o   33.910   3.4321   34.701   4.3141   33.120   5.3390 1.581352 6.864174 
1 1 1   13   27   19 o   25.369   4.6972   25.779   6.7408   24.960   6.5434 0.8191528 9.394418 
1 1 1   13   27   20 o   22.757   4.4265   22.412   6.0652   23.102   6.4489 -0.6897373 8.852924 
1 1 1   13   27   21 o   17.428   4.6249   17.815   6.3269   17.041   6.7475 0.7746639 9.249806 
1 1 1   13   27   22 o   41.475   3.0773   39.671   4.0794   43.278   4.6086 -3.607574 6.154689 
1 1 1   13   27   23 o   15.108   4.4927   13.480   6.1278   16.737   6.5717 -3.256581 8.985394 
1 1 1   13   27   24 o   16.969   4.6649   12.771   5.8516   21.168   7.2665 -8.396123 9.329701 
1 1 1   13   27   25 f   17.926   5.0136   19.221   7.2480   16.631   6.9291 2.590309 10.02726 
1 1 1   13   27   26 o   13.361   4.3352   13.213   6.1249   13.508   6.1368 -0.2950811 8.670356 
1 1 1   13   27   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   28    0 o   41.043   2.6102   41.043   2.6102  ?   ?       ?      ? 
1 1 1   13   28    1 o   21.094   4.8972   21.094   4.8972  ?   ?       ?      ? 
1 1 1   13   28    2 o   19.144   5.0618   19.144   5.0618  ?   ?       ?      ? 
1 1 1   13   28    3 o   15.395   4.9657   15.395   4.9657  ?   ?       ?      ? 
1 1 1   13   28    4 o   30.042   3.6536   30.042   3.6536  ?   ?       ?      ? 
1 1 1   13   28    5 o   30.377   3.7402   30.377   3.7402  ?   ?       ?      ? 
1 1 1   13   28    6 o   41.398   3.6914   41.398   3.6914  ?   ?       ?      ? 
1 1 1   13   28    7 o   61.142   2.9719   61.142   2.9719  ?   ?       ?      ? 
1 1 1   13   28    8 o   26.718   5.2007   26.718   5.2007  ?   ?       ?      ? 
1 1 1   13   28    9 o   16.403   5.6885   16.403   5.6885  ?   ?       ?      ? 
1 1 1   13   28   10 o   44.497   2.1876   39.963   2.9544   49.032   3.2270 -9.068680 4.375152 
1 1 1   13   28   11 o   46.871   2.2469   46.145   2.6916   47.597   3.5986 -1.451504 4.493806 
1 1 1   13   28   12 o   49.136   2.6909   46.521   3.6674   51.751   3.9386 -5.229351 5.381713 
1 1 1   13   28   13 o   25.558   3.6152   28.777   4.4626   22.339   5.6890 6.438694 7.230409 
1 1 1   13   28   14 o   19.673   4.2819   18.735   6.1236   20.611   5.9868 -1.875849 8.563851 
1 1 1   13   28   15 o   19.935   4.3529   20.040   5.9828   19.830   6.3243 0.2100677 8.705780 
1 1 1   13   28   16 o   19.698   4.4373   16.762   6.0911   22.634   6.4542 -5.871107 8.874548 
1 1 1   13   28   17 o   24.372   3.9030   26.157   4.2523   22.587   6.5462 3.569860 7.806046 
1 1 1   13   28   18 o   24.358   4.2927   25.401   5.3824   23.315   6.6887 2.085470 8.585432 
1 1 1   13   28   19 o   32.057   3.9550   25.533   6.0649   38.582   5.0778 -13.04862 7.909918 
1 1 1   13   28   20 o   33.619   3.8366   35.095   4.5448   32.142   6.1825 2.952888 7.673246 
1 1 1   13   28   21 f   26.144   4.3311   25.407   5.9421   26.881   6.3029 -1.474302 8.662258 
1 1 1   13   28   22 o   27.460   4.4887   30.577   5.5781   24.342   7.0340 6.234575 8.977327 
1 1 1   13   28   23 o   16.887   4.5231   18.922   6.4437   14.851   6.3493 4.070683 9.046260 
1 1 1   13   28   24 o   17.051   4.5543   12.825   5.6789   21.278   7.1216 -8.452698 9.108621 
1 1 1   13   28   25 o   17.180   4.5362   13.304   5.4989   21.056   7.2159 -7.752132 9.072304 
1 1 1   13   29    0 o   43.513   3.3689   43.513   3.3689  ?   ?       ?      ? 
1 1 1   13   29    1 o   47.730   2.7954   47.730   2.7954  ?   ?       ?      ? 
1 1 1   13   29    2 o   19.145   5.7560   19.145   5.7560  ?   ?       ?      ? 
1 1 1   13   29    3 o   42.666   3.3113   42.666   3.3113  ?   ?       ?      ? 
1 1 1   13   29    4 o   35.419   3.7659   35.419   3.7659  ?   ?       ?      ? 
1 1 1   13   29    5 o   28.012   3.9573   28.012   3.9573  ?   ?       ?      ? 
1 1 1   13   29    6 o   10.220   4.6645   10.220   4.6645  ?   ?       ?      ? 
1 1 1   13   29    7 o   18.697   5.5604   18.697   5.5604  ?   ?       ?      ? 
1 1 1   13   29    8 o   17.289   5.5442   17.289   5.5442  ?   ?       ?      ? 
1 1 1   13   29    9 o   26.292   5.1514   26.292   5.1514  ?   ?       ?      ? 
1 1 1   13   29   10 o   40.712   3.6550   40.712   3.6550  ?   ?       ?      ? 
1 1 1   13   29   11 f   23.139   3.4232   17.755   5.2357   28.523   4.4114 -10.76846 6.846381 
1 1 1   13   29   12 o   37.079   3.0506   41.485   3.8701   32.674   4.7168 8.810932 6.101293 
1 1 1   13   29   13 o   19.347   4.0069   14.483   5.8304   24.211   5.4979 -9.727366 8.013741 
1 1 1   13   29   14 o   21.993   4.0255   17.354   6.1283   26.633   5.2212 -9.278904 8.050964 
1 1 1   13   29   15 o   26.737   3.8987   25.529   5.6798   27.945   5.3423 -2.416227 7.797437 
1 1 1   13   29   16 o   13.754   4.0726   13.706   5.6825   13.802   5.8355 -0.9520054E-01 8.145223 
1 1 1   13   29   17 o   56.203   2.5431   53.584   2.8627   58.822   4.2040 -5.237915 5.086119 
1 1 1   13   29   18 o   22.858   4.2319   24.677   4.7892   21.038   6.9785 3.639309 8.463796 
1 1 1   13   29   19 o   14.566   4.2806   15.575   6.1776   13.556   5.9272 2.018501 8.561214 
1 1 1   13   29   20 o   20.294   4.9555   13.469   5.8585   27.119   7.9942 -13.64950 9.911064 
1 1 1   13   29   21 o   32.449   3.7035   30.289   5.0246   34.608   5.4421 -4.318769 7.406949 
1 1 1   13   29   22 o   25.155   4.6697   18.619   6.4607   31.691   6.7441 -13.07288 9.339354 
1 1 1   13   29   23 o   15.393   4.4575   13.562   5.8140   17.224   6.7583 -3.662435 8.914962 
1 1 1   13   29   24 o   13.968   4.2890   14.539   6.0393   13.397   6.0919 1.142413 8.578097 
1 1 1   13   30    0 o   31.835   3.9303   31.835   3.9303  ?   ?       ?      ? 
1 1 1   13   30    1 o   28.522   4.5462   28.522   4.5462  ?   ?       ?      ? 
1 1 1   13   30    2 o   22.124   4.7458   22.124   4.7458  ?   ?       ?      ? 
1 1 1   13   30    3 o   31.391   3.9383   31.391   3.9383  ?   ?       ?      ? 
1 1 1   13   30    4 o   19.898   4.8117   19.898   4.8117  ?   ?       ?      ? 
1 1 1   13   30    5 o   26.892   3.8471   26.892   3.8471  ?   ?       ?      ? 
1 1 1   13   30    6 o   8.0092   3.8250   8.0092   3.8250  ?   ?       ?      ? 
1 1 1   13   30    7 o   11.061   4.6033   11.061   4.6033  ?   ?       ?      ? 
1 1 1   13   30    8 o   14.184   5.5275   14.184   5.5275  ?   ?       ?      ? 
1 1 1   13   30    9 o   11.603   5.0813   11.603   5.0813  ?   ?       ?      ? 
1 1 1   13   30   10 o   24.413   5.5533   24.413   5.5533  ?   ?       ?      ? 
1 1 1   13   30   11 o   12.736   5.1040   12.736   5.1040  ?   ?       ?      ? 
1 1 1   13   30   12 o   17.039   4.1605   18.772   6.0532   15.306   5.7094 3.466041 8.320959 
1 1 1   13   30   13 o   16.722   4.1946   13.585   5.6461   19.860   6.2049 -6.274614 8.389277 
1 1 1   13   30   14 o   28.742   3.5075   27.201   4.8825   30.284   5.0368 -3.082687 7.014918 
1 1 1   13   30   15 o   35.023   3.1089   36.543   4.2189   33.504   4.5676 3.038891 6.217884 
1 1 1   13   30   16 o   15.781   4.3050   15.535   5.9398   16.027   6.2330 -0.4915237 8.610014 
1 1 1   13   30   17 o   32.582   3.0974   32.405   3.8355   32.759   4.8647 -0.3539963 6.194864 
1 1 1   13   30   18 o   22.722   4.0398   24.090   4.5214   21.354   6.6960 2.736536 8.079555 
1 1 1   13   30   19 o   21.447   4.5864   16.632   6.2658   26.261   6.6991 -9.629089 9.172716 
1 1 1   13   30   20 o   30.406   4.4939   24.366   6.1142   36.447   6.5878 -12.08056 8.987884 
1 1 1   13   30   21 o   14.939   4.4234   14.133   5.9338   15.745   6.5617 -1.612500 8.846785 
1 1 1   13   30   22 o   13.264   4.1489   10.356   4.8967   16.172   6.6988 -5.816414 8.297723 
1 1 1   13   31    0 o   18.021   5.9617   18.021   5.9617  ?   ?       ?      ? 
1 1 1   13   31    1 f   28.746   4.4329   28.746   4.4329  ?   ?       ?      ? 
1 1 1   13   31    2 o   26.323   5.1139   26.323   5.1139  ?   ?       ?      ? 
1 1 1   13   31    3 o   15.541   5.8761   15.541   5.8761  ?   ?       ?      ? 
1 1 1   13   31    4 o   26.904   5.0420   26.904   5.0420  ?   ?       ?      ? 
1 1 1   13   31    5 f   17.791   5.9505   17.791   5.9505  ?   ?       ?      ? 
1 1 1   13   31    6 o   23.543   5.5275   23.543   5.5275  ?   ?       ?      ? 
1 1 1   13   31    7 o   17.496   6.3548   17.496   6.3548  ?   ?       ?      ? 
1 1 1   13   31    8 o   15.250   5.6722   15.250   5.6722  ?   ?       ?      ? 
1 1 1   13   31    9 o   16.850   5.0652   16.850   5.0652  ?   ?       ?      ? 
1 1 1   13   31   10 o   44.360   3.9723   44.360   3.9723  ?   ?       ?      ? 
1 1 1   13   31   11 o   18.340   6.2479   18.340   6.2479  ?   ?       ?      ? 
1 1 1   13   31   12 o   25.667   5.7735   25.667   5.7735  ?   ?       ?      ? 
1 1 1   13   31   13 o   35.861   4.5369   35.861   4.5369  ?   ?       ?      ? 
1 1 1   13   31   14 o   20.810   4.1854   18.879   5.4403   22.741   6.3618 -3.861500 8.370778 
1 1 1   13   31   15 o   17.189   4.0721   12.489   5.4469   21.889   6.0546 -9.400264 8.144194 
1 1 1   13   31   16 o   21.001   4.2536   22.537   5.6703   19.465   6.3420 3.071829 8.507194 
1 1 1   13   31   17 o   13.211   3.9153   13.096   5.3895   13.326   5.6809 -0.2307692 7.830634 
1 1 1   13   31   18 o   16.254   4.5107   14.429   6.0202   18.078   6.7188 -3.649644 9.021368 
1 1 1   13   31   19 o   16.642   4.4582   14.818   5.9787   18.466   6.6151 -3.648567 8.916484 
1 1 1   13   31   20 o   12.851   4.0223   12.820   5.6438   12.882   5.7328 -0.6201744E-01 8.044672 
1 1 1   13   32    3 o   18.809   5.9187   18.809   5.9187  ?   ?       ?      ? 
1 1 1   13   32    4 o   12.594   5.3654   12.594   5.3654  ?   ?       ?      ? 
1 1 1   13   32    5 o   22.099   5.8866   22.099   5.8866  ?   ?       ?      ? 
1 1 1   13   32    6 o   25.312   4.1172   25.312   4.1172  ?   ?       ?      ? 
1 1 1   13   32    7 o   22.116   6.1429   22.116   6.1429  ?   ?       ?      ? 
1 1 1   13   32    8 o   12.646   5.6531   12.646   5.6531  ?   ?       ?      ? 
1 1 1   13   32    9 o   14.830   5.6812   14.830   5.6812  ?   ?       ?      ? 
1 1 1   13   32   10 o   10.112   4.4939   10.112   4.4939  ?   ?       ?      ? 
1 1 1   13   32   11 o   21.492   5.6795   21.492   5.6795  ?   ?       ?      ? 
1 1 1   13   32   12 o   27.049   4.1109   27.049   4.1109  ?   ?       ?      ? 
1 1 1   13   32   13 o   17.039   6.2365   17.039   6.2365  ?   ?       ?      ? 
1 1 1   13   32   14 o   14.033   5.5321   14.033   5.5321  ?   ?       ?      ? 
1 1 1   13   32   15 o   12.924   4.0535   13.485   5.6400   12.364   5.8235 1.120761 8.106950 
1 1 1   13   32   16 o   12.749   3.9086   13.988   5.8019   11.510   5.2391 2.477726 7.817270 
1 1 1   13   32   17 o   18.846   4.3412   17.874   5.5619   19.818   6.6670 -1.944010 8.682379 
1 1 1   14  -19    0 o   21.323   5.7270   19.066   7.3250   23.580   8.8057 -4.513182 11.45409 
1 1 1   14  -19    1 o   11.799   3.8423   10.951   4.9547   12.646   5.8739 -1.694817 7.684506 
1 1 1   14  -19    2 o   14.056   4.5160   14.252   6.4505   13.859   6.3220 0.3927412 9.031940 
1 1 1   14  -18    0 o   28.395   5.6502   29.923   7.3155   26.868   8.6130 3.055527 11.30041 
1 1 1   14  -18    1 o   18.913   5.0402   21.752   7.5250   16.073   6.7074 5.678406 10.08042 
1 1 1   14  -18    2 f   19.826   5.3201   19.207   7.3969   20.445   7.6486 -1.238369 10.64028 
1 1 1   14  -18    3 o   16.212   4.9971   18.151   7.2909   14.273   6.8357 3.877744 9.994208 
1 1 1   14  -18    4 o   14.519   4.2565   12.225   5.2058   16.814   6.7358 -4.589334 8.513063 
1 1 1   14  -18    5 o   12.218   3.9460   9.6901   4.5283   14.746   6.4636 -5.056113 7.892002 
1 1 1   14  -18    6 f   14.804   4.5290   15.234   5.8112   14.375   6.9483 0.8586407 9.058037 
1 1 1   14  -17    0 o   45.020   3.8581   45.186   3.5549   44.854   6.8485 0.3317680 7.716173 
1 1 1   14  -17    1 o   28.823   4.8100   27.754   7.3254   29.893   6.2356 -2.138344 9.619990 
1 1 1   14  -17    2 o   18.657   5.1293   18.091   7.2481   19.223   7.2598 -1.132072 10.25866 
1 1 1   14  -17    3 o   15.218   4.5797   15.005   5.7102   15.431   7.1616 -0.4263229 9.159472 
1 1 1   14  -17    4 o   19.350   4.6669   17.508   5.7824   21.192   7.3270 -3.684084 9.333894 
1 1 1   14  -17    5 o   18.683   5.5566   17.086   7.1499   20.281   8.5077 -3.194651 11.11314 
1 1 1   14  -17    6 o   24.407   5.4402   23.879   7.8552   24.936   7.5285 -1.057228 10.88040 
1 1 1   14  -17    7 o   13.347   4.3849   13.142   6.1733   13.553   6.2288 -0.4113865 8.769749 
1 1 1   14  -17    8 o   17.457   5.3996   17.709   7.3533   17.205   7.9090 0.5037785 10.79922 
1 1 1   14  -16    0 o   33.929   4.5236   33.133   3.9393   34.725   8.1446 -1.591423 9.047278 
1 1 1   14  -16    1 o   55.650   3.3252   59.504   4.9284   51.795   4.4652 7.708580 6.650338 
1 1 1   14  -16    2 o   45.329   3.7079   46.565   3.2417   44.094   6.6698 2.470718 7.415811 
1 1 1   14  -16    3 o   34.891   4.3748   29.992   6.9944   39.791   5.2566 -9.799253 8.749500 
1 1 1   14  -16    4 o   22.105   5.0591   19.299   7.3693   24.912   6.9335 -5.613342 10.11830 
1 1 1   14  -16    5 o   19.989   5.6490   18.627   7.3588   21.350   8.5727 -2.722544 11.29796 
1 1 1   14  -16    6 o   26.501   5.1012   29.244   7.2306   23.758   7.1977 5.486040 10.20242 
1 1 1   14  -16    7 o   14.431   4.1376   16.699   5.8173   12.163   5.8854 4.535512 8.275177 
1 1 1   14  -16    8 o   17.255   4.5288   16.454   5.8202   18.057   6.9402 -1.603661 9.057607 
1 1 1   14  -16    9 o   12.495   4.0198   11.309   5.0851   13.682   6.2270 -2.372770 8.039539 
1 1 1   14  -16   10 o   15.667   4.8192   16.454   6.9723   14.879   6.6549 1.575069 9.638498 
1 1 1   14  -16   11 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -15    0 o   33.326   4.2654   31.148   4.1168   35.504   7.4717 -4.355436 8.530796 
1 1 1   14  -15    1 o   27.153   4.7082   25.335   7.2437   28.972   6.0166 -3.637091 9.416467 
1 1 1   14  -15    2 o   34.432   4.2701   31.924   4.0840   36.941   7.5003 -5.016998 8.540123 
1 1 1   14  -15    3 o   18.302   5.0071   17.678   7.1044   18.925   7.0579 -1.247110 10.01430 
1 1 1   14  -15    4 o   21.583   5.6554   18.321   7.3045   24.845   8.6360 -6.524614 11.31086 
1 1 1   14  -15    5 o   35.248   3.4086   34.154   4.0948   36.341   5.4503 -2.186195 6.817138 
1 1 1   14  -15    6 o   30.245   4.8113   32.484   6.8025   28.007   6.8058 4.477362 9.622503 
1 1 1   14  -15    7 o   22.218   5.8111   21.721   7.5558   22.716   8.8310 -0.9956951 11.62222 
1 1 1   14  -15    8 o   15.022   4.5817   14.356   6.4450   15.687   6.5138 -1.331166 9.163344 
1 1 1   14  -15    9 f   22.623   5.8260   16.763   7.0097   28.484   9.3076 -11.72132 11.65198 
1 1 1   14  -15   10 o   16.059   4.8363   18.082   7.2535   14.035   6.3989 4.046855 9.672609 
1 1 1   14  -15   11 o   11.965   3.9387   9.9554   4.6423   13.975   6.3641 -4.019299 7.877351 
1 1 1   14  -15   12 o   19.863   5.5099   15.657   5.9561   24.070   9.2715 -8.412430 11.01977 
1 1 1   14  -15   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -14    0 o   37.790   4.4481   39.824   5.1825   35.755   7.2308 4.068588 8.896182 
1 1 1   14  -14    1 o   24.958   3.8596   25.580   4.7681   24.336   6.0706 1.243420 7.719292 
1 1 1   14  -14    2 o   17.536   5.1552   15.658   6.7013   19.414   7.8356 -3.755777 10.31041 
1 1 1   14  -14    3 o   14.094   4.0969   12.499   5.1475   15.689   6.3752 -3.190295 8.193856 
1 1 1   14  -14    4 o   28.345   5.6824   27.880   7.3028   28.810   8.7080 -0.9303055 11.36485 
1 1 1   14  -14    5 o   33.992   4.3774   30.818   6.8210   37.166   5.4882 -6.348326 8.754796 
1 1 1   14  -14    6 o   49.531   4.3346   45.788   5.2758   53.274   6.8790 -7.485828 8.669185 
1 1 1   14  -14    7 o   50.146   3.1497   54.250   3.4897   46.041   5.2444 8.209759 6.299377 
1 1 1   14  -14    8 o   35.357   4.9830   35.274   4.2185   35.440   9.0291 -0.1658745 9.965947 
1 1 1   14  -14    9 o   29.859   3.7948   25.522   5.1266   34.196   5.5965 -8.673950 7.589630 
1 1 1   14  -14   10 o   15.695   4.2772   17.385   5.8852   14.005   6.2082 3.380487 8.554355 
1 1 1   14  -14   11 o   18.402   5.5089   15.050   6.6797   21.753   8.7621 -6.703639 11.01780 
1 1 1   14  -14   12 o   14.320   4.5659   15.385   6.7958   13.256   6.0997 2.128298 9.131776 
1 1 1   14  -14   13 o   15.738   4.8834   16.682   7.2127   14.794   6.5855 1.887463 9.766889 
1 1 1   14  -14   14 f   17.639   5.3009   15.014   6.0087   20.263   8.7345 -5.248608 10.60175 
1 1 1   14  -13    0 o   51.126   2.5533   50.873   3.1102   51.379   4.0503 -0.5062408 5.106691 
1 1 1   14  -13    1 o   44.311   2.2732   44.681   3.1560   43.942   3.2724 0.7395401 4.546310 
1 1 1   14  -13    2 o   23.758   4.7925   25.144   7.1217   22.373   6.4152 2.770924 9.585023 
1 1 1   14  -13    3 o   76.171   4.3979   74.810   5.9488   77.532   6.4790 -2.722008 8.795817 
1 1 1   14  -13    4 o   41.685   3.4443   41.081   5.1121   42.290   4.6172 -1.208858 6.888553 
1 1 1   14  -13    5 o   32.196   4.5110   29.871   4.2551   34.522   7.9556 -4.650421 9.022061 
1 1 1   14  -13    6 o   26.276   4.8774   25.656   7.1979   26.896   6.5836 -1.240664 9.754703 
1 1 1   14  -13    7 o   68.868   4.3607   66.661   5.2242   71.075   6.9836 -4.414322 8.721416 
1 1 1   14  -13    8 o   60.967   3.4140   60.492   4.8002   61.443   4.8559 -0.9504089 6.827991 
1 1 1   14  -13    9 o   20.364   5.0691   18.588   7.2628   22.141   7.0734 -3.553585 10.13813 
1 1 1   14  -13   10 o   31.071   4.9073   34.464   6.5406   27.678   7.3176 6.785299 9.814599 
1 1 1   14  -13   11 o   23.082   5.5167   23.765   7.7812   22.399   7.8223 1.366385 11.03337 
1 1 1   14  -13   12 o   26.343   6.1050   27.052   7.9551   25.634   9.2629 1.417812 12.21002 
1 1 1   14  -13   13 f   18.245   4.6942   18.131   5.9000   18.358   7.3029 -0.2264824 9.388445 
1 1 1   14  -13   14 o   15.603   4.8282   18.962   7.7602   12.244   5.7468 6.718458 9.656455 
1 1 1   14  -13   15 o   15.044   4.8209   17.315   7.4731   12.773   6.0924 4.542082 9.641800 
1 1 1   14  -13   16 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -12    0 o   56.345   2.2165   54.155   3.3602   58.535   2.8915 -4.380226 4.433049 
1 1 1   14  -12    1 o   16.882   4.0851   15.979   5.5965   17.784   5.9525 -1.804599 8.170266 
1 1 1   14  -12    2 o   52.957   2.2430   54.400   3.1192   51.514   3.2242 2.885143 4.486085 
1 1 1   14  -12    3 o   16.654   4.1651   16.168   5.6990   17.140   6.0757 -0.9718685 8.330241 
1 1 1   14  -12    4 o   75.697   3.9122   75.146   3.9108   76.248   6.7769 -1.101868 7.824394 
1 1 1   14  -12    5 o   51.552   3.0633   51.030   4.4247   52.074   4.2375 -1.044605 6.126511 
1 1 1   14  -12    6 o   37.842   4.3385   37.415   3.6357   38.269   7.8786 -0.8535995 8.677016 
1 1 1   14  -12    7 o   29.923   3.8012   33.768   4.1107   26.079   6.3951 7.689157 7.602308 
1 1 1   14  -12    8 o   28.697   5.0935   27.103   5.1882   30.290   8.7667 -3.186869 10.18690 
1 1 1   14  -12    9 o   24.479   4.8756   19.396   7.5012   29.561   6.2306 -10.16558 9.751286 
1 1 1   14  -12   10 o   16.131   4.8739   16.053   6.9834   16.209   6.8009 -0.1564941 9.747835 
1 1 1   14  -12   11 o   27.336   4.3347   27.628   5.0398   27.044   7.0540 0.5838413 8.669419 
1 1 1   14  -12   12 o   17.560   4.6236   12.302   5.2342   22.818   7.6232 -10.51602 9.247192 
1 1 1   14  -12   13 o   22.462   4.6411   28.757   6.2231   16.167   6.8870 12.59030 9.282132 
1 1 1   14  -12   14 o   23.651   5.6427   24.091   8.1211   23.211   7.8364 0.8796959 11.28547 
1 1 1   14  -12   15 o   26.557   4.7566   30.648   4.8446   22.467   8.1872 8.180952 9.513202 
1 1 1   14  -12   16 o   15.687   4.9668   16.259   7.2325   15.115   6.8095 1.143806 9.933643 
1 1 1   14  -12   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -11    0 o   58.335   2.5675   57.164   4.1120   59.507   3.0757 -2.343410 5.134967 
1 1 1   14  -11    1 o   45.943   2.1911   44.021   3.2748   47.865   2.9119 -3.844376 4.382219 
1 1 1   14  -11    2 o   14.265   3.8870   15.839   5.6202   12.692   5.3711 3.146537 7.774018 
1 1 1   14  -11    3 o   68.761   2.6237   67.675   3.5364   69.848   3.8766 -2.172485 5.247332 
1 1 1   14  -11    4 o   53.663   2.5134   52.553   3.3991   54.773   3.7034 -2.219810 5.026830 
1 1 1   14  -11    5 o   22.115   4.1393   23.890   5.2493   20.340   6.4017 3.550076 8.278666 
1 1 1   14  -11    6 o   43.318   2.7415   47.503   3.2990   39.134   4.3794 8.369213 5.482934 
1 1 1   14  -11    7 f   50.653   3.8904   47.141   5.1269   54.164   5.8528 -7.022629 7.780821 
1 1 1   14  -11    8 o   60.535   2.7364   61.961   3.5670   59.109   4.1506 2.852211 5.472719 
1 1 1   14  -11    9 o   42.646   4.3575   43.386   3.6034   41.907   7.9351 1.479256 8.714932 
1 1 1   14  -11   10 o   32.495   3.8184   34.076   4.2270   30.914   6.3604 3.161728 7.636892 
1 1 1   14  -11   11 o   20.975   4.7924   20.854   5.8910   21.096   7.5608 -0.2426109 9.584896 
1 1 1   14  -11   12 o   27.408   4.5345   27.963   5.4004   26.854   7.2859 1.108482 9.069071 
1 1 1   14  -11   13 o   30.075   5.2980   32.786   7.6193   27.365   7.3635 5.421474 10.59599 
1 1 1   14  -11   14 o   26.290   5.8949   30.754   7.6708   21.827   8.9530 8.926882 11.78975 
1 1 1   14  -11   15 o   28.773   4.4732   27.455   5.1895   30.092   7.2875 -2.636787 8.946437 
1 1 1   14  -11   16 o   17.815   5.2405   19.659   7.9082   15.971   6.8783 3.688064 10.48096 
1 1 1   14  -11   17 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -11   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -11   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -10    0 o   54.881   2.2820   55.603   3.1623   54.159   3.2909 1.444080 4.563971 
1 1 1   14  -10    1 o   56.611   2.3708   55.109   3.4292   58.113   3.2747 -3.004154 4.741630 
1 1 1   14  -10    2 o   53.140   2.4500   54.130   3.2730   52.150   3.6465 1.980339 4.899948 
1 1 1   14  -10    3 o   12.307   3.6572   8.8024   4.2686   15.811   5.9398 -7.008109 7.314498 
1 1 1   14  -10    4 o   28.603   3.2231   27.390   4.4573   29.815   4.6569 -2.425064 6.446258 
1 1 1   14  -10    5 o   63.072   2.8505   62.819   4.2423   63.325   3.8085 -0.5056267 5.701034 
1 1 1   14  -10    6 f   57.479   2.5202   56.004   3.5436   58.954   3.5844 -2.950562 5.040342 
1 1 1   14  -10    7 o   39.652   2.8343   40.070   3.5294   39.234   4.4357 0.8367195 5.668514 
1 1 1   14  -10    8 o   45.113   2.8325   43.017   3.6596   47.209   4.3243 -4.191944 5.664937 
1 1 1   14  -10    9 o   14.120   3.9143   16.881   5.7752   11.358   5.2851 5.523334 7.828547 
1 1 1   14  -10   10 o   66.957   2.9484   64.443   4.3920   69.470   3.9348 -5.026711 5.896778 
1 1 1   14  -10   11 o   18.749   4.4591   15.500   5.6753   21.999   6.8794 -6.498992 8.918255 
1 1 1   14  -10   12 o   46.870   3.8894   42.599   5.9292   51.141   5.0354 -8.542095 7.778898 
1 1 1   14  -10   13 o   46.240   3.8976   47.820   5.7549   44.661   5.2578 3.158653 7.795110 
1 1 1   14  -10   14 f   17.358   5.1650   19.276   7.7968   15.441   6.7763 3.834930 10.32998 
1 1 1   14  -10   15 o   28.834   4.8328   28.565   5.7129   29.104   7.7967 -0.5391445 9.665655 
1 1 1   14  -10   16 o   20.166   5.5655   20.095   8.0066   20.237   7.7326 -0.1415329 11.13098 
1 1 1   14  -10   17 o   16.177   4.8955   14.438   6.0305   17.915   7.7135 -3.476352 9.791067 
1 1 1   14  -10   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14  -10   19 o   15.507   4.7332   11.874   5.3946   19.141   7.7789 -7.267169 9.466463 
1 1 1   14  -10   20 o   15.066   4.9130   16.570   7.4720   13.563   6.3812 3.007131 9.825991 
1 1 1   14   -9    0 o   69.865   2.5326   70.213   3.5951   69.518   3.5682 0.6942062 5.065264 
1 1 1   14   -9    1 o   18.842   3.9485   19.852   5.5315   17.833   5.6359 2.019258 7.896906 
1 1 1   14   -9    2 o   31.639   2.9852   30.724   4.0793   32.554   4.3594 -1.829960 5.970386 
1 1 1   14   -9    3 o   52.585   2.3419   49.676   3.3028   55.494   3.3211 -5.817509 4.683805 
1 1 1   14   -9    4 o   53.120   2.6156   49.804   3.7605   56.436   3.6364 -6.631527 5.231126 
1 1 1   14   -9    5 o   81.368   3.0103   84.260   3.8639   78.476   4.6172 5.784561 6.020667 
1 1 1   14   -9    6 o   33.381   3.1091   30.557   4.3939   36.205   4.3999 -5.647863 6.218176 
1 1 1   14   -9    7 o   67.051   3.0244   77.311   3.6918   56.792   4.7914 20.51905 6.048718 
1 1 1   14   -9    8 o   51.418   2.8123   54.960   3.2415   47.876   4.5966 7.084595 5.624572 
1 1 1   14   -9    9 o   14.402   4.1267   10.466   4.9102   18.338   6.6340 -7.872633 8.253494 
1 1 1   14   -9   10 o   36.717   3.0042   35.973   3.7138   37.461   4.7232 -1.487392 6.008375 
1 1 1   14   -9   11 f   33.381   4.4922   28.057   7.6245   38.704   4.7527 -10.64773 8.984500 
1 1 1   14   -9   12 f   34.055   5.3717   37.350   6.0802   30.761   8.8575 6.588587 10.74350 
1 1 1   14   -9   13 o   44.265   4.0984   41.945   6.1417   46.585   5.4283 -4.640129 8.196731 
1 1 1   14   -9   14 f   28.112   4.7576   33.159   4.5933   23.065   8.3330 10.09459 9.515116 
1 1 1   14   -9   15 o   17.606   4.8976   14.582   5.8685   20.629   7.8427 -6.046767 9.795289 
1 1 1   14   -9   16 o   20.108   5.4861   21.259   8.1431   18.958   7.3539 2.301065 10.97225 
1 1 1   14   -9   17 o   18.964   5.1185   15.935   6.2205   21.993   8.1302 -6.057852 10.23690 
1 1 1   14   -9   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -9   19 o   13.483   4.2884   12.268   5.4080   14.697   6.6569 -2.429102 8.576757 
1 1 1   14   -9   20 o   15.927   5.0595   17.662   7.7493   14.191   6.5070 3.470750 10.11899 
1 1 1   14   -9   21 o   17.890   5.4553   20.924   8.4965   14.857   6.8447 6.066888 10.91060 
1 1 1   14   -8    0 o   80.310   2.6909   81.792   3.9091   78.827   3.6991 2.964821 5.381860 
1 1 1   14   -8    1 o   86.923   2.9948   87.986   4.2497   85.859   4.2209 2.127037 5.989652 
1 1 1   14   -8    2 o   67.622   2.5883   69.369   3.6192   65.876   3.7011 3.493469 5.176586 
1 1 1   14   -8    3 o   22.009   3.9006   20.856   5.6700   23.162   5.3582 -2.305784 7.801218 
1 1 1   14   -8    4 o   58.675   2.5950   57.630   3.6699   59.720   3.6699 -2.089588 5.190006 
1 1 1   14   -8    5 o   99.707   3.1915  101.870   4.3662   97.544   4.6561 4.326889 6.383013 
1 1 1   14   -8    6 o   98.580   3.5221   97.777   5.0600   99.383   4.9008 -1.605949 7.044262 
1 1 1   14   -8    7 o   17.949   4.1946   21.730   5.8768   14.167   5.9870 7.562956 8.389296 
1 1 1   14   -8    8 o   67.499   2.9070   68.595   3.3913   66.403   4.7224 2.192360 5.813954 
1 1 1   14   -8    9 o   71.497   3.4610   86.761   3.9666   56.233   5.6728 30.52855 6.922057 
1 1 1   14   -8   10 o   69.833   2.8494   67.752   3.7589   71.914   4.2834 -4.161850 5.698797 
1 1 1   14   -8   11 o   67.448   3.1367   66.661   4.4504   68.234   4.4216 -1.572258 6.273450 
1 1 1   14   -8   12 f   49.539   4.4330   51.324   5.4096   47.753   7.0245 3.570877 8.866052 
1 1 1   14   -8   13 o   29.170   5.1865   25.567   8.0521   32.773   6.5394 -7.205160 10.37302 
1 1 1   14   -8   14 o   15.862   4.8721   16.403   7.1950   15.321   6.5712 1.082517 9.744149 
1 1 1   14   -8   15 o   43.332   3.2860   41.061   4.2964   45.604   4.9732 -4.543129 6.572097 
1 1 1   14   -8   16 f   23.735   5.6903   26.608   8.1532   20.862   7.9399 5.746712 11.38054 
1 1 1   14   -8   17 o   39.337   3.6237   39.905   4.2286   38.769   5.8859 1.136219 7.247385 
1 1 1   14   -8   18 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -8   20 o   29.058   6.0026   26.332   8.9678   31.783   7.9813 -5.451712 12.00514 
1 1 1   14   -8   21 o   18.172   5.5544   19.370   8.1447   16.974   7.5544 2.395792 11.10879 
1 1 1   14   -8   22 o   20.154   5.1013   23.700   6.8538   16.608   7.5577 7.091904 10.20262 
1 1 1   14   -7    0 o   80.947   2.7473   80.134   4.0288   81.759   3.7364 -1.625359 5.494700 
1 1 1   14   -7    1 o   79.269   2.7273   81.576   3.5913   76.962   4.1055 4.613655 5.454577 
1 1 1   14   -7    2 o   56.302   2.6188   58.263   3.9281   54.340   3.4644 3.922626 5.237550 
1 1 1   14   -7    3 o   87.957   3.0678   88.171   4.7253   87.742   3.9138 0.4287262 6.135688 
1 1 1   14   -7    4 o   45.186   2.5021   40.847   3.4286   49.525   3.6451 -8.677517 5.004217 
1 1 1   14   -7    5 o   71.734   2.9819   85.827   3.5593   57.641   4.7851 28.18621 5.963740 
1 1 1   14   -7    6 o   90.809   3.1611   91.267   4.6276   90.352   4.3078 0.9150085 6.322291 
1 1 1   14   -7    7 o   63.823   2.6176   62.159   3.6167   65.488   3.7852 -3.328571 5.235281 
1 1 1   14   -7    8 o   51.951   2.6046   52.558   3.4276   51.345   3.9225 1.213299 5.209133 
1 1 1   14   -7    9 o   90.227   3.3344   88.047   4.6647   92.407   4.7658 -4.360504 6.668762 
1 1 1   14   -7   10 o   77.149   3.0597   76.308   4.3171   77.991   4.3369 -1.683296 6.119321 
1 1 1   14   -7   11 f   25.215   4.1922   29.154   4.7765   21.276   6.8909 7.877674 8.384480 
1 1 1   14   -7   12 o   35.396   3.4494   31.405   4.6890   39.387   5.0602 -7.981981 6.898720 
1 1 1   14   -7   13 o   46.640   3.7636   45.235   5.4954   48.045   5.1437 -2.810081 7.527135 
1 1 1   14   -7   14 o   24.052   4.6931   35.278   7.2539   12.825   5.9567 22.45272 9.386226 
1 1 1   14   -7   15 o   21.381   5.0354   20.773   6.3801   21.989   7.7921 -1.216171 10.07088 
1 1 1   14   -7   16 o   47.469   3.8898   45.604   5.8976   49.335   5.0736 -3.730541 7.779658 
1 1 1   14   -7   17 o   41.774   4.2345   49.443   3.6694   34.104   7.6328 15.33937 8.469020 
1 1 1   14   -7   18 o   18.970   5.7507   19.054   7.8701   18.885   8.3870 0.1689930 11.50133 
1 1 1   14   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -7   20 o   21.599   5.6728   18.508   7.8887   24.690   8.1540 -6.181534 11.34550 
1 1 1   14   -7   21 o   23.533   6.0332   24.966   8.8124   22.099   8.2425 2.867699 12.06635 
1 1 1   14   -7   22 o   22.569   4.5496   30.164   6.0462   14.974   6.7999 15.19031 9.099146 
1 1 1   14   -7   23 o   15.737   4.7956   14.608   6.0638   16.866   7.4312 -2.258482 9.591269 
1 1 1   14   -6    0 o   48.699   2.1877   50.983   2.8782   46.416   3.2955 4.567337 4.375406 
1 1 1   14   -6    1 o   98.612   3.6029   95.873   5.1741  101.351   5.0152 -5.477768 7.205811 
1 1 1   14   -6    2 o  112.844   4.0514  108.496   5.8477  117.193   5.6090 -8.697388 8.102863 
1 1 1   14   -6    3 o  151.761   5.6335  176.885   7.5297  126.637   8.3816 50.24738 11.26708 
1 1 1   14   -6    4 o   23.023   3.1004   19.666   4.8070   26.380   3.9170 -6.713795 6.200840 
1 1 1   14   -6    5 o   90.629   3.0582   92.924   4.0164   88.334   4.6129 4.590843 6.116393 
1 1 1   14   -6    6 o   65.839   2.9717   69.866   4.5130   61.813   3.8674 8.053261 5.943415 
1 1 1   14   -6    7 o   87.940   2.7362   85.568   3.8338   90.312   3.9050 -4.744331 5.472362 
1 1 1   14   -6    8 o  115.773   5.0217  142.511   6.6124   89.034   7.5596 53.47662 10.04346 
1 1 1   14   -6    9 o  149.397   5.6469  152.153   8.0104  146.641   7.9615 5.512543 11.29389 
1 1 1   14   -6   10 o  121.539   6.0501  132.324   9.2522  110.754   7.7981 21.56991 12.10018 
1 1 1   14   -6   11 o   18.929   4.6785   17.037   6.2845   20.820   6.9324 -3.783352 9.356962 
1 1 1   14   -6   12 o   27.417   3.8113   23.618   5.5935   31.217   5.1785 -7.599314 7.622653 
1 1 1   14   -6   13 o   39.199   3.9836   51.981   3.7029   26.417   7.0544 25.56461 7.967160 
1 1 1   14   -6   14 o   38.022   4.4657   35.471   7.2049   40.573   5.2781 -5.101997 8.931367 
1 1 1   14   -6   15 o   72.985   3.3049   71.126   4.4915   74.844   4.8493 -3.718781 6.609761 
1 1 1   14   -6   16 o   33.406   4.2326   40.536   4.0464   26.275   7.4355 14.26148 8.465185 
1 1 1   14   -6   17 o   17.918   5.5587   16.251   7.2019   19.586   8.4694 -3.335045 11.11745 
1 1 1   14   -6   18 o   53.451   3.9363   55.075   5.5909   51.826   5.5426 3.249298 7.872658 
1 1 1   14   -6   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -6   20 o   23.219   5.7435   24.208   8.5833   22.229   7.6339 1.978422 11.48690 
1 1 1   14   -6   21 o   34.631   5.5111   38.024   7.7154   31.238   7.8716 6.785633 11.02221 
1 1 1   14   -6   22 o   24.170   4.3664   32.390   5.0431   15.951   7.1294 16.43904 8.732804 
1 1 1   14   -6   23 o   23.284   5.0853   17.676   6.7332   28.892   7.6226 -11.21576 10.17051 
1 1 1   14   -6   24 o   28.380   5.0728   27.344   6.8132   29.416   7.5175 -2.072388 10.14553 
1 1 1   14   -5    0 o   26.476   2.9606   23.899   4.3218   29.054   4.0475 -5.155210 5.921199 
1 1 1   14   -5    1 o   76.577   2.6105   81.035   4.0553   72.119   3.2883 8.915466 5.220980 
1 1 1   14   -5    2 o  179.463   5.1234  184.787   7.4432  174.139   7.0425 10.64728 10.24688 
1 1 1   14   -5    3 o  113.500   3.6989  112.826   5.4736  114.174   4.9767 -1.347458 7.397833 
1 1 1   14   -5    4 o   85.846   2.9977   86.283   4.2058   85.408   4.2727 0.8753510 5.995390 
1 1 1   14   -5    5 o   68.425   2.4186   69.244   3.2905   67.607   3.5455 1.636375 4.837156 
1 1 1   14   -5    6 o   71.796   2.5259   71.704   3.6039   71.889   3.5400 -0.1850586 5.051727 
1 1 1   14   -5    7 f   35.781   3.1719   47.728   3.0984   23.834   5.5357 23.89403 6.343814 
1 1 1   14   -5    8 o   72.305   2.9131   70.978   3.9757   73.631   4.2589 -2.652718 5.826173 
1 1 1   14   -5    9 o   64.911   3.1015   78.525   3.7289   51.298   4.9572 27.22692 6.203073 
1 1 1   14   -5   10 o  155.665   5.7442  156.253   7.1900  155.076   8.9604 1.176834 11.48849 
1 1 1   14   -5   11 o  133.101   4.8073  134.064   6.2891  132.137   7.2723 1.927292 9.614511 
1 1 1   14   -5   12 o   55.532   2.5008   54.837   3.8697   56.228   3.1690 -1.391068 5.001684 
1 1 1   14   -5   13 f   20.273   4.4247   20.872   5.6858   19.674   6.7811 1.197603 8.849331 
1 1 1   14   -5   14 o   34.120   3.5135   32.760   4.5290   35.479   5.3729 -2.719162 7.027068 
1 1 1   14   -5   15 o   38.546   3.9667   58.789   3.5218   18.304   7.1089 40.48527 7.933454 
1 1 1   14   -5   16 o   34.372   3.5900   32.605   4.3677   36.139   5.6986 -3.534477 7.179939 
1 1 1   14   -5   17 o   39.843   4.4524   40.994   6.3602   38.693   6.2324 2.300533 8.904774 
1 1 1   14   -5   18 f   27.331   4.3751   23.653   5.7445   31.009   6.6006 -7.355532 8.750234 
1 1 1   14   -5   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -5   21 o   43.695   3.4751   42.794   4.1117   44.597   5.6034 -1.802742 6.950118 
1 1 1   14   -5   22 o   24.228   5.1503   21.683   6.1041   26.773   8.2972 -5.089720 10.30068 
1 1 1   14   -5   23 o   16.459   4.8033   15.059   6.1045   17.859   7.4176 -2.799524 9.606543 
1 1 1   14   -5   24 f   16.562   4.7965   17.293   6.6141   15.830   6.9484 1.463323 9.593072 
1 1 1   14   -5   25 o   15.821   5.0830   17.082   7.7149   14.560   6.6202 2.521524 10.16594 
1 1 1   14   -4    0 o   62.365   2.1318   60.824   3.3068   63.907   2.6913 -3.082794 4.263529 
1 1 1   14   -4    1 o  113.265   3.4564  112.176   4.7992  114.354   4.9754 -2.178909 6.912774 
1 1 1   14   -4    2 o   92.648   3.0299   92.664   4.5926   92.631   3.9533 0.3338623E-01 6.059727 
1 1 1   14   -4    3 o   40.889   2.3884   40.181   3.1906   41.596   3.5551 -1.415466 4.776894 
1 1 1   14   -4    4 o   98.561   3.2084  105.075   4.5989   92.047   4.4749 13.02835 6.416712 
1 1 1   14   -4    5 o  199.546   6.2973  199.277   9.7204  199.815   8.0085 -0.5378418 12.59454 
1 1 1   14   -4    6 o  156.729   5.6932  149.063   8.4531  164.395   7.6287 -15.33237 11.38643 
1 1 1   14   -4    7 o  153.881   5.1527  154.809   7.4297  152.953   7.1415 1.856354 10.30546 
1 1 1   14   -4    8 o   32.282   2.8689   33.428   4.2501   31.137   3.8549 2.291389 5.737895 
1 1 1   14   -4    9 o   89.415   3.9200   84.502   6.1707   94.329   4.8362 -9.827782 7.840087 
1 1 1   14   -4   10 o   39.485   3.6449   58.512   2.9475   20.459   6.6674 38.05354 7.289864 
1 1 1   14   -4   11 o   50.105   3.0025   50.979   3.9552   49.232   4.5185 1.746899 6.005022 
1 1 1   14   -4   12 o   98.991   3.7952   97.854   5.0311  100.128   5.6835 -2.273842 7.590418 
1 1 1   14   -4   13 o   16.406   4.4062   19.334   6.5120   13.478   5.9374 5.855837 8.812433 
1 1 1   14   -4   14 o   58.598   2.9365   52.740   4.0744   64.456   4.2299 -11.71680 5.873004 
1 1 1   14   -4   15 o   98.152   4.1070   91.904   6.3198  104.400   5.2470 -12.49621 8.214101 
1 1 1   14   -4   16 o   29.391   4.2282   29.937   5.4489   28.845   6.4668 1.091618 8.456355 
1 1 1   14   -4   17 o   38.106   3.8953   44.559   3.8287   31.653   6.7849 12.90590 7.790631 
1 1 1   14   -4   18 o   14.989   4.3877   13.741   5.7656   16.237   6.6155 -2.496330 8.775341 
1 1 1   14   -4   19 o   24.182   5.7284   26.114   8.4329   22.249   7.7553 3.865194 11.45687 
1 1 1   14   -4   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -4   21 o   29.324   4.6506   25.172   6.0859   33.477   7.0338 -8.304462 9.301228 
1 1 1   14   -4   22 o   14.022   4.3040   14.403   5.9455   13.640   6.2249 0.7625322 8.608001 
1 1 1   14   -4   23 o   16.374   5.0849   19.376   8.0955   13.372   6.1553 6.004087 10.16984 
1 1 1   14   -4   24 o   16.091   5.0096   13.999   6.7044   18.182   7.4455 -4.182981 10.01923 
1 1 1   14   -4   25 o   19.492   5.6839   20.955   8.4706   18.029   7.5814 2.925150 11.36782 
1 1 1   14   -4   26 o   14.335   4.7478   14.258   6.8245   14.411   6.6024 -0.1537199 9.495585 
1 1 1   14   -3    0 o  174.556   6.1073  180.813   9.6074  168.299   7.5428 12.51402 12.21459 
1 1 1   14   -3    1 o   78.467   2.6587   77.866   4.0403   79.069   3.4571 -1.202866 5.317451 
1 1 1   14   -3    2 o  113.272   3.4616  112.132   5.4037  114.411   4.3280 -2.278992 6.923247 
1 1 1   14   -3    3 o  140.807   4.5516  137.761   5.8172  143.852   7.0019 -6.091248 9.103111 
1 1 1   14   -3    4 o   48.727   2.1800   54.405   2.8188   43.049   3.3262 11.35614 4.360004 
1 1 1   14   -3    5 f  120.980   3.4139  118.909   5.1456  123.051   4.4879 -4.142799 6.827753 
1 1 1   14   -3    6 o   86.093   2.7060   87.365   3.9691   84.821   3.6789 2.543610 5.411902 
1 1 1   14   -3    7 o   81.414   3.0172   79.861   4.6242   82.967   3.8768 -3.106361 6.034335 
1 1 1   14   -3    8 f   35.843   2.6519   36.131   3.9880   35.556   3.4966 0.5751762 5.303763 
1 1 1   14   -3    9 o   36.752   2.8602   35.921   4.1120   37.582   3.9768 -1.660740 5.720454 
1 1 1   14   -3   10 o  118.117   4.9067  118.117   4.9067  ?   ?       ?      ? 
1 1 1   14   -3   11 o  112.268   3.7306  110.135   5.2571  114.401   5.2945 -4.266182 7.461194 
1 1 1   14   -3   12 o   80.834   3.3801   75.682   4.2212   85.987   5.2804 -10.30505 6.760262 
1 1 1   14   -3   13 o   38.643   3.1941   43.408   3.6724   33.877   5.2271 9.530327 6.388227 
1 1 1   14   -3   14 o   28.343   3.5491   43.004   3.8511   13.682   5.9627 29.32157 7.098207 
1 1 1   14   -3   15 o   86.676   3.6070   85.464   4.5404   87.889   5.6059 -2.425896 7.213994 
1 1 1   14   -3   16 o   23.626   4.2592   26.336   5.1654   20.917   6.7737 5.418699 8.518493 
1 1 1   14   -3   17 o   16.186   4.3809   16.516   5.9244   15.855   6.4554 0.6608534 8.761890 
1 1 1   14   -3   18 o   68.417   3.5242   66.543   5.3034   70.290   4.6426 -3.747292 7.048443 
1 1 1   14   -3   19 o   29.856   4.2370   30.516   4.8084   29.196   6.9777 1.320265 8.474013 
1 1 1   14   -3   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -3   21 o   12.282   5.7504  ?   ?    12.282   5.7504      ?      ? 
1 1 1   14   -3   22 o   30.395   4.8721   43.144   6.6454   17.646   7.1265 25.49808 9.744154 
1 1 1   14   -3   23 o   22.481   6.0673   24.384   8.5516   20.577   8.6092 3.807150 12.13458 
1 1 1   14   -3   24 o   14.675   4.7547   14.605   6.8901   14.745   6.5541 -0.1401978 9.509440 
1 1 1   14   -3   25 o   48.302   5.0256   46.906   7.3437   49.698   6.8628 -2.792103 10.05124 
1 1 1   14   -3   26 o   23.813   5.9514   20.898   8.6148   26.728   8.2134 -5.830143 11.90270 
1 1 1   14   -3   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -2    0 o  147.450   5.7386  147.569   9.1832  147.331   6.8842 0.2383881 11.47710 
1 1 1   14   -2    1 o  112.370   3.6632  111.909   5.3976  112.830   4.9539 -0.9214630 7.326338 
1 1 1   14   -2    2 o  203.066   6.7649  219.189   10.006  186.943   9.1071 32.24623 13.52990 
1 1 1   14   -2    3 o   48.671   2.0713   45.850   3.1686   51.491   2.6687 -5.640377 4.142689 
1 1 1   14   -2    4 o   79.175   2.9257   76.939   4.5238   81.412   3.7114 -4.472328 5.851481 
1 1 1   14   -2    5 o  104.764   3.4175  109.669   4.8433   99.859   4.8227 9.809952 6.834936 
1 1 1   14   -2    6 o  138.271   4.2573  139.375   6.6853  137.167   5.2732 2.207901 8.514694 
1 1 1   14   -2    7 o  108.216   3.2286  111.790   4.8143  104.642   4.3031 7.148109 6.457121 
1 1 1   14   -2    8 o   11.886   3.3417   13.230   4.7908   10.542   4.6599 2.687617 6.683323 
1 1 1   14   -2    9 o   38.987   2.6314   39.068   3.8921   38.906   3.5425 0.1615295 5.262846 
1 1 1   14   -2   10 o   80.170   3.3554   97.714   4.3120   62.625   5.1421 35.08939 6.710772 
1 1 1   14   -2   11 o   91.033   3.1982   91.050   4.5744   91.016   4.4710 0.3446198E-01 6.396481 
1 1 1   14   -2   12 o   23.049   4.1068   22.481   5.4958   23.617   6.1042 -1.135962 8.213679 
1 1 1   14   -2   13 o  115.814   4.4770  111.145   6.4898  120.484   6.1690 -9.339745 8.953979 
1 1 1   14   -2   14 o   94.660   4.8574   94.660   4.8574  ?   ?       ?      ? 
1 1 1   14   -2   15 o   99.654   6.2362  147.317   6.6525   51.991   10.550 95.32590 12.47236 
1 1 1   14   -2   16 o   54.761   3.1270   52.499   4.1582   57.022   4.6713 -4.522938 6.253953 
1 1 1   14   -2   17 o   77.562   3.7799   65.732   5.8628   89.393   4.7725 -23.66096 7.559759 
1 1 1   14   -2   18 o   19.670   4.6617   17.272   6.2343   22.068   6.9323 -4.796587 9.323321 
1 1 1   14   -2   19 o   42.592   3.1039   42.138   3.6766   43.046   5.0019 -0.9080276 6.207752 
1 1 1   14   -2   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -2   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -2   22 o   22.686   5.6033   23.308   8.4204   22.065   7.3950 1.243523 11.20666 
1 1 1   14   -2   23 o   19.133   4.9235   19.284   6.5358   18.983   7.3651 0.3008518 9.846910 
1 1 1   14   -2   24 o   13.846   4.4098   11.191   5.2488   16.500   7.0878 -5.309324 8.819689 
1 1 1   14   -2   25 o   15.722   4.7321   10.955   5.1539   20.488   7.9377 -9.532546 9.464156 
1 1 1   14   -2   26 o   19.876   5.7271   20.916   8.5471   18.836   7.6253 2.079576 11.45412 
1 1 1   14   -2   27 o   19.457   5.7004   19.046   8.1906   19.867   7.9305 -0.8210411 11.40082 
1 1 1   14   -1    0 o   85.434   3.0833   84.592   4.3713   86.275   4.3495 -1.682907 6.166536 
1 1 1   14   -1    1 o   74.950   2.5343   85.686   3.4780   64.215   3.6871 21.47092 5.068631 
1 1 1   14   -1    2 o  221.180   6.9427  226.229   10.864  216.131   8.6480 10.09763 13.88549 
1 1 1   14   -1    3 o  113.814   3.8686  115.217   5.1986  112.411   5.7304 2.805275 7.737111 
1 1 1   14   -1    4 o   81.783   3.5731   81.783   3.5731  ?   ?       ?      ? 
1 1 1   14   -1    5 o  115.507   3.5961  115.094   5.3410  115.920   4.8168 -0.8249817 7.192218 
1 1 1   14   -1    6 o   40.402   2.3529   45.407   3.2051   35.396   3.4457 10.01069 4.705873 
1 1 1   14   -1    7 f   91.260   2.7291   89.955   4.0005   92.565   3.7133 -2.609741 5.458226 
1 1 1   14   -1    8 o  121.579   3.7989  119.419   5.8360  123.740   4.8648 -4.321388 7.597726 
1 1 1   14   -1    9 o   48.368   2.5898   57.180   3.4435   39.557   3.8693 17.62329 5.179696 
1 1 1   14   -1   10 o   15.808   4.1323   15.144   6.0023   16.472   5.6812 -1.328222 8.264627 
1 1 1   14   -1   11 o   75.917   2.9400   75.931   4.2298   75.903   4.0845 0.2772522E-01 5.880034 
1 1 1   14   -1   12 o   69.542   2.9342   70.332   3.9777   68.753   4.3146 1.578789 5.868359 
1 1 1   14   -1   13 o   68.375   2.9205   66.769   4.0168   69.981   4.2404 -3.212479 5.840919 
1 1 1   14   -1   14 o  131.109   5.5192  151.068   7.2348  111.150   8.3368 39.91735 11.03834 
1 1 1   14   -1   15 f   74.156   4.7783  108.702   4.6801   39.610   8.3321 69.09248 9.556504 
1 1 1   14   -1   16 o  107.062   5.6953  107.062   5.6953  ?   ?       ?      ? 
1 1 1   14   -1   17 o   29.631   4.2099   30.506   5.0321   28.756   6.7507 1.750704 8.419834 
1 1 1   14   -1   18 o   82.726   3.4947   83.525   4.4324   81.926   5.4042 1.598572 6.989368 
1 1 1   14   -1   19 o   64.046   3.3406   56.312   4.6133   71.780   4.8327 -15.46783 6.681101 
1 1 1   14   -1   20 o   29.574   4.3456   25.513   5.7463   33.634   6.5205 -8.120781 8.691250 
1 1 1   14   -1   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   -1   22 o   32.332   4.1735   33.249   4.7365   31.414   6.8730 1.835297 8.346999 
1 1 1   14   -1   23 o   50.382   3.2211   49.768   3.9238   50.995   5.1094 -1.227524 6.442209 
1 1 1   14   -1   24 o   56.332   3.2630   52.337   3.9570   60.328   5.1895 -7.990631 6.525975 
1 1 1   14   -1   25 o   13.381   4.2962   11.565   5.3364   15.196   6.7343 -3.630578 8.592340 
1 1 1   14   -1   26 o   12.563   5.6699   12.563   5.6699  ?   ?       ?      ? 
1 1 1   14   -1   27 o   15.393   4.6663   15.148   6.2083   15.638   6.9680 -0.4895687 9.332567 
1 1 1   14   -1   28 o   14.545   4.8352   15.780   7.3610   13.311   6.2716 2.468798 9.670447 
1 1 1   14    0    0 o  111.704   3.2661  113.027   4.9593  110.381   4.2515 2.646378 6.532229 
1 1 1   14    0    1 o   85.169   2.7797   86.205   3.4543   84.133   4.3559 2.071030 5.559302 
1 1 1   14    0    2 o   99.441   3.4934  123.278   4.4199   75.604   5.4111 47.67420 6.986841 
1 1 1   14    0    3 o  197.531   5.7662  189.332   8.3900  205.730   7.9122 -16.39796 11.53235 
1 1 1   14    0    4 o   40.371   1.8014   36.939   2.5747   43.804   2.5202 -6.864746 3.602894 
1 1 1   14    0    5 o  112.043   3.3850  107.469   5.1918  116.617   4.3449 -9.147888 6.769937 
1 1 1   14    0    6 o  163.363   4.8056  172.370   7.1328  154.356   6.4419 18.01396 9.611237 
1 1 1   14    0    7 f   94.787   3.1096   96.348   4.7030   93.226   4.0695 3.121544 6.219238 
1 1 1   14    0    8 o  174.596   5.4833  177.323   8.6035  171.870   6.8003 5.453369 10.96651 
1 1 1   14    0    9 o   99.183   3.3520  100.705   4.9405   97.660   4.5315 3.045029 6.704002 
1 1 1   14    0   10 o   62.619   2.5955   63.010   3.7021   62.229   3.6387 0.7807922 5.190963 
1 1 1   14    0   11 o  191.765   6.6088  208.834   9.3887  174.697   9.3036 34.13683 13.21761 
1 1 1   14    0   12 o  112.915   4.7563  133.856   6.3897   91.974   7.0471 41.88188 9.512613 
1 1 1   14    0   13 o   87.016   2.9234   86.500   4.4978   87.531   3.7356 -1.030823 5.846758 
1 1 1   14    0   14 o   64.723   3.0302   64.316   4.4583   65.131   4.1052 -0.8145828 6.060455 
1 1 1   14    0   15 o   33.241   3.8045   36.946   4.7155   29.535   5.9716 7.410873 7.608934 
1 1 1   14    0   16 f  105.137   4.1283   84.401   6.2461  125.874   5.3997 -41.47341 8.256558 
1 1 1   14    0   17 o  118.936   4.6230  124.826   5.9189  113.046   7.1032 11.77946 9.246024 
1 1 1   14    0   18 o   24.759   4.4190   20.144   6.2886   29.374   6.2099 -9.230394 8.837949 
1 1 1   14    0   19 o   33.884   3.6443   32.122   4.8176   35.646   5.4694 -3.524242 7.288645 
1 1 1   14    0   20 o   56.984   3.7509   57.092   5.5697   56.876   5.0256 0.2160034 7.501897 
1 1 1   14    0   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   22 o   23.525   7.5424  ?   ?    23.525   7.5424      ?      ? 
1 1 1   14    0   23 o   62.168   4.2209   66.037   6.3324   58.300   5.5825 7.737000 8.441752 
1 1 1   14    0   24 o   27.979   5.2700   29.873   7.1401   26.085   7.7531 3.787661 10.53999 
1 1 1   14    0   25 o   32.473   4.7574   32.563   5.8952   32.384   7.4686 0.1791229 9.514868 
1 1 1   14    0   26 o   18.614   5.0148   17.774   6.6051   19.455   7.5475 -1.680960 10.02957 
1 1 1   14    0   27 o   18.997   5.2611   18.373   6.9511   19.622   7.8993 -1.248405 10.52219 
1 1 1   14    0   28 o   11.220   3.8050   10.705   5.0415   11.734   5.7005 -1.029333 7.610028 
1 1 1   14    0   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1    0 f   75.300   2.4617   75.288   3.7102   75.312   3.2365 -0.2404022E-01 4.923437 
1 1 1   14    1    1 o   24.457   2.4384   25.168   3.8174   23.746   3.0348 1.422096 4.876755 
1 1 1   14    1    2 o   67.696   2.1952   66.621   2.7706   68.771   3.4057 -2.149490 4.390359 
1 1 1   14    1    3 o  137.171   4.0447  137.709   5.8466  136.633   5.5908 1.075638 8.089457 
1 1 1   14    1    4 o  151.686   4.5777  146.913   6.3468  156.460   6.5985 -9.546616 9.155408 
1 1 1   14    1    5 o  184.381   5.6860  203.734   7.7965  165.029   8.2787 38.70569 11.37198 
1 1 1   14    1    6 o   73.502   2.2902   72.635   3.1492   74.369   3.3261 -1.733589 4.580439 
1 1 1   14    1    7 o   84.057   2.6937   83.870   3.7893   84.245   3.8296 -0.3740616 5.387449 
1 1 1   14    1    8 o   76.896   2.4460   74.713   3.5274   79.079   3.3895 -4.366211 4.891962 
1 1 1   14    1    9 o  150.419   5.0278  142.819   8.4323  158.020   5.4782 -15.20117 10.05552 
1 1 1   14    1   10 o  160.187   4.5764  159.300   6.6260  161.074   6.3142 -1.774200 9.152821 
1 1 1   14    1   11 o  117.399   3.7255  118.039   5.7458  116.758   4.7437 1.280365 7.450950 
1 1 1   14    1   12 o  101.456   3.2808  100.368   4.5566  102.544   4.7216 -2.175117 6.561697 
1 1 1   14    1   13 o   34.269   3.3545   32.875   5.1060   35.664   4.3520 -2.788944 6.709041 
1 1 1   14    1   14 o   98.645   5.2536   98.645   5.2536  ?   ?       ?      ? 
1 1 1   14    1   15 o   89.144   3.2546   89.715   4.6246   88.573   4.5808 1.141830 6.509285 
1 1 1   14    1   16 o   44.564   3.2101   42.892   4.4389   46.235   4.6385 -3.343441 6.420216 
1 1 1   14    1   17 o   97.352   4.2574   79.196   6.7273  115.508   5.2197 -36.31203 8.514790 
1 1 1   14    1   18 o   86.339   3.8441   83.845   5.6419   88.832   5.2227 -4.987022 7.688192 
1 1 1   14    1   19 o   50.962   3.2842   50.865   4.4499   51.058   4.8313 -0.1929398 6.568368 
1 1 1   14    1   20 o   68.509   2.7745   65.976   4.4050   71.042   3.3745 -5.066139 5.549002 
1 1 1   14    1   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   23 o   60.732   3.1120   50.808   4.3223   70.656   4.4784 -19.84731 6.223979 
1 1 1   14    1   24 o   32.275   4.2605   18.531   6.5237   46.018   5.4817 -27.48691 8.520998 
1 1 1   14    1   25 o   17.539   5.2715   17.288   7.6856   17.789   7.2169 -0.5005493 10.54291 
1 1 1   14    1   26 o   17.890   4.8614   15.347   6.3877   20.433   7.3302 -5.086167 9.722853 
1 1 1   14    1   27 o   38.795   4.3931   41.231   4.6828   36.358   7.4344 4.872387 8.786286 
1 1 1   14    1   28 o   16.257   4.7995   18.582   7.1395   13.932   6.4163 4.649720 9.599008 
1 1 1   14    1   29 o   20.366   5.8828   18.991   8.3612   21.742   8.2778 -2.751312 11.76569 
1 1 1   14    2    0 o   78.405   2.5548   74.749   3.9918   82.061   3.1895 -7.312233 5.109501 
1 1 1   14    2    1 o   91.980   3.2812   97.021   4.8943   86.938   4.3717 10.08354 6.562444 
1 1 1   14    2    2 o  100.397   2.8114  101.049   3.8642   99.745   4.0845 1.303902 5.622767 
1 1 1   14    2    3 o  128.629   3.7027  129.244   4.8703  128.014   5.5786 1.229782 7.405463 
1 1 1   14    2    4 o   9.5282   2.8627   9.7899   4.0582   9.2664   4.0386 0.5235109 5.725342 
1 1 1   14    2    5 o  189.741   5.5503  191.509   8.2674  187.973   7.4077 3.536453 11.10060 
1 1 1   14    2    6 o  172.506   5.2304  176.153   7.9467  168.858   6.8027 7.294937 10.46073 
1 1 1   14    2    7 o  134.631   4.4363  136.854   6.7232  132.408   5.7898 4.445587 8.872570 
1 1 1   14    2    8 o   55.769   2.2575   57.886   3.4060   53.652   2.9639 4.234222 4.515027 
1 1 1   14    2    9 o  124.113   3.4397  122.883   5.0492  125.343   4.6725 -2.460182 6.879409 
1 1 1   14    2   10 o  113.546   3.2691  115.314   4.8388  111.778   4.3970 3.536880 6.538123 
1 1 1   14    2   11 o  109.388   3.6802   99.739   5.6739  119.038   4.6887 -19.29967 7.360490 
1 1 1   14    2   12 o  136.664   4.2174  136.989   6.3807  136.338   5.5164 0.6510925 8.434732 
1 1 1   14    2   13 o   81.176   3.4283   63.967   5.2299   98.385   4.4342 -34.41742 6.856666 
1 1 1   14    2   14 o   63.538   3.0270   63.830   4.0707   63.246   4.4811 0.5842247 6.054025 
1 1 1   14    2   15 o   59.583   2.9690   69.670   3.7941   49.496   4.5677 20.17398 5.937908 
1 1 1   14    2   16 o   62.941   3.0350   67.363   4.0363   58.519   4.5337 8.844406 6.070079 
1 1 1   14    2   17 o   51.783   4.2920   23.880   7.4202   79.686   4.3157 -55.80630 8.583935 
1 1 1   14    2   18 o   58.319   3.8354   32.609   6.4829   84.030   4.1004 -51.42079 7.670787 
1 1 1   14    2   19 o   58.527   3.9990   35.451   6.3180   81.602   4.9042 -46.15142 7.997975 
1 1 1   14    2   20 o   12.236   3.9908   12.176   5.5149   12.296   5.7698 -0.1196489 7.981509 
1 1 1   14    2   21 o   14.795   4.5055   14.302   6.0509   15.287   6.6773 -0.9849834 9.011087 
1 1 1   14    2   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2   23 o   42.113   3.3961   41.501   4.2070   42.724   5.3324 -1.222939 6.792171 
1 1 1   14    2   24 o   21.130   4.8645   17.441   6.3974   24.819   7.3299 -7.378633 9.729038 
1 1 1   14    2   25 o   39.682   3.8553   39.159   4.7119   40.204   6.1033 -1.044769 7.710536 
1 1 1   14    2   26 o   13.391   4.2546   13.768   5.9782   13.013   6.0553 0.7545471 8.509109 
1 1 1   14    2   27 o   29.874   5.1558   30.752   6.4356   28.997   8.0567 1.754812 10.31154 
1 1 1   14    2   28 o   51.384   4.2158   51.823   4.6215   50.945   7.0524 0.8781624 8.431697 
1 1 1   14    2   29 o   13.254   4.3135   12.890   5.8372   13.618   6.3524 -0.7277470 8.627063 
1 1 1   14    2   30 o   15.372   5.0956   15.659   7.3899   15.084   7.0179 0.5755129 10.19128 
1 1 1   14    3    0 o   82.942   2.6805   90.759   3.9009   75.125   3.6774 15.63329 5.360959 
1 1 1   14    3    1 o  347.356   12.023  344.771   20.139  349.942   13.140 -5.170837 24.04681 
1 1 1   14    3    2 o  189.507   7.4492  ?   ?   189.507   7.4492      ?      ? 
1 1 1   14    3    3 o  142.832   4.1258  138.702   6.2581  146.963   5.3784 -8.260834 8.251691 
1 1 1   14    3    4 o   66.255   2.4439   68.063   3.6273   64.446   3.2761 3.617645 4.887800 
1 1 1   14    3    5 o   41.265   1.8765   41.648   2.5724   40.881   2.7329 0.7669868 3.753097 
1 1 1   14    3    6 o  141.136   3.9306  140.848   5.9447  141.425   5.1439 -0.5770416 7.861295 
1 1 1   14    3    7 o   98.954   3.0187   98.725   4.3722   99.182   4.1635 -0.4571762 6.037409 
1 1 1   14    3    8 o  151.993   4.3067  148.262   6.4715  155.724   5.6841 -7.461731 8.613379 
1 1 1   14    3    9 o   65.588   2.5220   70.320   3.3418   60.857   3.7781 9.463837 5.043912 
1 1 1   14    3   10 o   95.541   3.1556   85.846   4.6699  105.235   4.2453 -19.38894 6.311179 
1 1 1   14    3   11 o   54.414   2.3688   52.987   3.5917   55.840   3.0893 -2.853230 4.737530 
1 1 1   14    3   12 f   36.942   3.0824   22.268   5.2214   51.615   3.2775 -29.34662 6.164831 
1 1 1   14    3   13 o   69.786   2.7061   69.218   3.3928   70.353   4.2167 -1.134819 5.412180 
1 1 1   14    3   14 o   77.869   2.8771   81.277   3.9669   74.461   4.1683 6.815552 5.754203 
1 1 1   14    3   15 o  115.137   4.0583  112.619   5.6683  117.656   5.8096 -5.037231 8.116691 
1 1 1   14    3   16 o  107.481   4.0972  106.158   5.5106  108.804   6.0648 -2.645943 8.194438 
1 1 1   14    3   17 o  181.760   6.9849  180.187   9.7795  183.333   9.9757 -3.145447 13.96973 
1 1 1   14    3   18 o   41.696   3.6066   45.286   4.5397   38.107   5.6054 7.178886 7.213105 
1 1 1   14    3   19 o   88.534   3.5639   88.980   4.7680   88.088   5.2983 0.8916397 7.127845 
1 1 1   14    3   20 o   18.241   4.6991   15.296   6.0954   21.187   7.1534 -5.890884 9.398176 
1 1 1   14    3   21 o   62.872   3.0115   61.129   3.7582   64.615   4.7067 -3.485920 6.023056 
1 1 1   14    3   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3   23 o   48.670   4.9608  ?   ?    48.670   4.9608      ?      ? 
1 1 1   14    3   24 o   47.790   4.2250   21.832   7.1794   73.747   4.4562 -51.91521 8.449905 
1 1 1   14    3   25 o   43.998   4.7189   44.487   4.2671   43.510   8.4180 0.9771080 9.437757 
1 1 1   14    3   26 o   23.449   5.2408   19.943   6.9900   26.956   7.8106 -7.013090 10.48164 
1 1 1   14    3   27 o   16.545   4.8413   14.110   6.1019   18.980   7.5180 -4.870533 9.682667 
1 1 1   14    3   28 o   17.303   5.0151   17.056   6.8039   17.551   7.3697 -0.4958515 10.03017 
1 1 1   14    3   29 o   30.403   6.2752   33.446   7.0729   27.361   10.368 6.085209 12.55050 
1 1 1   14    3   30 o   20.242   5.6022   16.819   6.9432   23.665   8.7937 -6.846323 11.20437 
1 1 1   14    4    0 o  152.317   4.0574  145.184   5.9453  159.450   5.5230 -14.26566 8.114836 
1 1 1   14    4    1 o  345.743   17.893  345.743   17.893  ?   ?       ?      ? 
1 1 1   14    4    2 o   86.967   2.7891   83.026   4.0856   90.909   3.7980 -7.883980 5.578214 
1 1 1   14    4    3 o  235.336   8.2330  249.768   12.937  220.904   10.186 28.86343 16.46597 
1 1 1   14    4    4 o  224.416   7.5131  229.230   11.578  219.601   9.5783 9.629776 15.02615 
1 1 1   14    4    5 o  105.928   3.3785  107.433   5.0882  104.423   4.4460 3.010498 6.756976 
1 1 1   14    4    6 o   33.703   2.2703   27.603   3.4409   39.804   2.9628 -12.20109 4.540677 
1 1 1   14    4    7 o   91.659   3.8521   55.791   6.1599  127.528   4.6272 -71.73676 7.704198 
1 1 1   14    4    8 o  204.631   6.2003  207.210   8.6099  202.051   8.9244 5.158829 12.40062 
1 1 1   14    4    9 o   41.040   2.1863   42.147   2.8788   39.933   3.2911 2.214443 4.372511 
1 1 1   14    4   10 f   60.794   2.4382   58.032   3.9002   63.556   2.9270 -5.524433 4.876330 
1 1 1   14    4   11 o   73.318   2.3644   70.693   3.5624   75.942   3.1098 -5.249428 4.728754 
1 1 1   14    4   12 o   42.216   2.2670   40.846   3.1321   43.586   3.2782 -2.739841 4.533945 
1 1 1   14    4   13 o   58.618   2.5728   58.938   3.6413   58.298   3.6356 0.6408958 5.145554 
1 1 1   14    4   14 o   71.510   4.6587   27.150   8.2464  115.870   4.3370 -88.71986 9.317307 
1 1 1   14    4   15 o   41.130   3.5539   24.134   6.1462   58.125   3.5698 -33.99097 7.107728 
1 1 1   14    4   16 o   78.245   5.2706   30.760   9.0546  125.730   5.3973 -94.96960 10.54121 
1 1 1   14    4   17 o   66.470   4.5825   19.506   7.8548  113.435   4.7221 -93.92944 9.164951 
1 1 1   14    4   18 o   87.543   3.4046   84.099   4.8094   90.986   4.8202 -6.886711 6.809115 
1 1 1   14    4   19 o   58.334   2.6429   56.509   4.1200   60.159   3.3113 -3.649540 5.285749 
1 1 1   14    4   20 o   97.415   3.9799   93.321   5.6691  101.509   5.5876 -8.188606 7.959896 
1 1 1   14    4   21 o   39.091   3.5202   37.356   4.4604   40.827   5.4471 -3.470707 7.040372 
1 1 1   14    4   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4   24 o   53.004   3.1780   48.530   4.0887   57.478   4.8665 -8.948093 6.356083 
1 1 1   14    4   25 o   25.896   5.8003   20.183   6.5286   31.609   9.5892 -11.42583 11.60068 
1 1 1   14    4   26 o   23.456   5.0805   17.379   6.6439   29.533   7.6880 -12.15376 10.16104 
1 1 1   14    4   27 o   17.433   4.9176   15.507   6.4237   19.359   7.4475 -3.852325 9.835113 
1 1 1   14    4   28 f   22.497   4.6882   12.083   5.6307   32.910   7.4976 -20.82724 9.376457 
1 1 1   14    4   29 o   17.146   4.9783   15.804   6.4529   18.488   7.5825 -2.684332 9.956662 
1 1 1   14    4   30 o   18.885   5.4449   14.401   6.1093   23.370   9.0146 -8.968618 10.88977 
1 1 1   14    4   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5    0 o  113.659   4.0965  127.938   5.9348   99.381   5.6483 28.55706 8.193029 
1 1 1   14    5    1 o  169.904   4.8045  164.952   6.6572  174.856   6.9292 -9.903549 9.608970 
1 1 1   14    5    2 o   97.452   3.1164   98.655   4.4852   96.249   4.3279 2.405586 6.232825 
1 1 1   14    5    3 o  151.757   4.8290  126.500   7.0653  177.015   6.5846 -50.51470 9.657952 
1 1 1   14    5    4 o   19.105   2.8958   22.326   3.5419   15.884   4.5822 6.441735 5.791521 
1 1 1   14    5    5 o   16.065   3.1782   18.380   4.2442   13.750   4.7319 4.630365 6.356366 
1 1 1   14    5    6 o   53.922   2.3789   63.533   3.1926   44.311   3.5276 19.22286 4.757820 
1 1 1   14    5    7 o  194.141   5.6261  193.690   8.0043  194.591   7.9085 -0.9010315 11.25219 
1 1 1   14    5    8 o   70.853   2.7532   57.643   4.2863   84.062   3.4566 -26.41919 5.506352 
1 1 1   14    5    9 o  124.676   3.7196  123.975   5.6984  125.377   4.7821 -1.401459 7.439126 
1 1 1   14    5   10 f  252.555   8.3424  254.229   13.271  250.880   10.112 3.348724 16.68483 
1 1 1   14    5   11 o   87.581   3.0685   67.463   4.9066  107.700   3.6863 -40.23695 6.137024 
1 1 1   14    5   12 o   64.817   2.4072   60.870   3.7906   68.764   2.9680 -7.894321 4.814304 
1 1 1   14    5   13 o  118.490   3.6549  112.980   5.6931  124.000   4.5850 -11.01955 7.309840 
1 1 1   14    5   14 o   85.775   3.1074   86.570   4.2025   84.980   4.5784 1.589500 6.214700 
1 1 1   14    5   15 o  119.847   4.2155  113.879   6.1959  125.815   5.7176 -11.93560 8.430933 
1 1 1   14    5   16 o   26.312   3.9201   23.343   5.2896   29.282   5.7869 -5.939472 7.840201 
1 1 1   14    5   17 o   32.576   3.4400   11.140   5.0218   54.011   4.7029 -42.87049 6.880093 
1 1 1   14    5   18 o   51.974   3.2711   55.686   4.3258   48.262   4.9079 7.423771 6.542156 
1 1 1   14    5   19 o  123.466   7.6350  123.466   7.6350  ?   ?       ?      ? 
1 1 1   14    5   20 o   35.344   4.2091   35.761   4.9138   34.928   6.8352 0.8332825 8.418171 
1 1 1   14    5   21 o   15.808   4.4929   13.324   5.7261   18.292   6.9251 -4.967888 8.985873 
1 1 1   14    5   22 o   24.475   4.7722   25.326   6.1155   23.623   7.3278 1.703711 9.544415 
1 1 1   14    5   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5   24 o   55.552   4.2979   16.887   7.1472   94.217   4.7756 -77.32925 8.595888 
1 1 1   14    5   25 o   30.823   4.8715   30.154   5.6740   31.493   7.9203 -1.339022 9.742923 
1 1 1   14    5   26 f   17.637   4.7838   13.841   5.9953   21.433   7.4563 -7.592248 9.567658 
1 1 1   14    5   27 o   55.116   3.4231   55.995   3.9725   54.237   5.5758 1.758324 6.846238 
1 1 1   14    5   28 o   47.176   4.4454   48.236   4.8109   46.116   7.4767 2.120327 8.890809 
1 1 1   14    5   29 o   17.341   5.3884   17.931   7.9884   16.752   7.2335 1.179472 10.77674 
1 1 1   14    5   30 o   23.879   5.6691   24.312   7.4200   23.445   8.5732 0.8669643 11.33826 
1 1 1   14    5   31 o   14.518   4.8513   14.505   6.9955   14.531   6.7234 -0.2532482E-01 9.702600 
1 1 1   14    6    0 o  142.335   4.2482  156.669   5.9092  128.001   6.1049 28.66844 8.496401 
1 1 1   14    6    1 o  109.543   3.2351  109.247   4.4760  109.839   4.6720 -0.5919189 6.470136 
1 1 1   14    6    2 o   87.885   3.0465   86.189   4.2750   89.581   4.3414 -3.391792 6.092908 
1 1 1   14    6    3 o   54.092   2.5551   31.312   4.4877   76.871   2.4441 -45.55860 5.110134 
1 1 1   14    6    4 o  299.112   8.5482  252.248   13.235  345.977   10.822 -93.72911 17.09644 
1 1 1   14    6    5 o  154.025   5.1814  106.703   8.4242  201.346   6.0349 -94.64247 10.36278 
1 1 1   14    6    6 f  148.054   4.3354  147.961   5.8921  148.148   6.3612 -0.1870575 8.670710 
1 1 1   14    6    7 o   98.180   3.3785  101.399   4.3779   94.962   5.1470 6.436996 6.757000 
1 1 1   14    6    8 o  126.514   4.3803  148.231   5.2036  104.798   7.0477 43.43304 8.760553 
1 1 1   14    6    9 o  108.825   5.4022  108.825   5.4022  ?   ?       ?      ? 
1 1 1   14    6   10 o   37.524   3.2055   14.770   5.4409   60.277   3.3908 -45.50726 6.411015 
1 1 1   14    6   11 o   70.728   3.4905   38.790   5.9117  102.665   3.7130 -63.87446 6.980995 
1 1 1   14    6   12 o  146.693   8.1609   65.617   14.698  227.768   7.0980 -162.1506 16.32173 
1 1 1   14    6   13 o  110.699   6.9382   38.089   12.600  183.309   5.8128 -145.2202 13.87648 
1 1 1   14    6   14 f  205.249   6.6680  203.361   9.3651  207.137   9.4945 -3.776184 13.33606 
1 1 1   14    6   15 o  223.665   7.1782  217.891   10.038  229.440   10.264 -11.54912 14.35636 
1 1 1   14    6   16 o   79.351   2.9432   78.338   3.9902   80.365   4.3275 -2.027458 5.886339 
1 1 1   14    6   17 f   61.541   3.7011   41.664   5.8045   81.418   4.5935 -39.75444 7.402213 
1 1 1   14    6   18 o   93.509   4.9643   93.509   4.9643  ?   ?       ?      ? 
1 1 1   14    6   19 o   91.032   3.7528   92.479   4.8640   89.585   5.7162 2.893944 7.505520 
1 1 1   14    6   20 o   39.447   4.0923   22.657   6.9064   56.237   4.3918 -33.57988 8.184522 
1 1 1   14    6   21 o   16.473   6.4373   16.473   6.4373  ?   ?       ?      ? 
1 1 1   14    6   22 o   45.250   3.3869   43.576   4.2622   46.923   5.2648 -3.346134 6.773811 
1 1 1   14    6   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    6   24 o   26.265   7.2993  ?   ?    26.265   7.2993      ?      ? 
1 1 1   14    6   25 o   18.138   4.6984   13.381   5.8083   22.896   7.3868 -9.514301 9.396874 
1 1 1   14    6   26 f   58.379   3.2607   55.967   4.0717   60.791   5.0941 -4.824684 6.521342 
1 1 1   14    6   27 o   17.972   5.0561   13.802   6.1049   22.142   8.0613 -8.340136 10.11211 
1 1 1   14    6   28 o   12.895   4.2218   13.599   6.0680   12.191   5.8713 1.407717 8.443527 
1 1 1   14    6   29 o   17.060   5.0724   16.410   6.8444   17.710   7.4879 -1.299332 10.14474 
1 1 1   14    6   30 o   17.071   5.4438   13.821   6.2031   20.320   8.9476 -6.499284 10.88754 
1 1 1   14    6   31 o   14.606   4.6290   14.368   6.3855   14.844   6.7035 -0.4766273 9.258098 
1 1 1   14    7    0 o  119.080   3.9298   81.792   6.1859  156.367   4.8485 -74.57558 7.859615 
1 1 1   14    7    1 o   73.233   2.9571   46.916   4.4144   99.549   3.9357 -52.63266 5.914135 
1 1 1   14    7    2 o   60.808   2.2245   65.795   2.9479   55.821   3.3324 9.974575 4.449098 
1 1 1   14    7    3 o   95.700   2.7892   94.620   4.0140   96.781   3.8737 -2.160698 5.578304 
1 1 1   14    7    4 f   80.706   2.9974   55.087   5.1687  106.324   3.0368 -51.23689 5.994775 
1 1 1   14    7    5 o  170.635   4.7896  171.293   7.0443  169.978   6.4916 1.314865 9.579243 
1 1 1   14    7    6 o   27.748   2.7721   11.616   4.6192   43.879   3.0664 -32.26351 5.544297 
1 1 1   14    7    7 o  125.635   3.9482  103.661   6.1493  147.609   4.9537 -43.94756 7.896366 
1 1 1   14    7    8 o   45.319   2.2089   42.878   3.0173   47.760   3.2270 -4.881874 4.417898 
1 1 1   14    7    9 o   90.942   3.0939   86.634   4.0728   95.249   4.6585 -8.614853 6.187850 
1 1 1   14    7   10 o  142.935   4.6266  117.831   6.7511  168.039   6.3281 -50.20792 9.253282 
1 1 1   14    7   11 o   46.519   3.3486   24.557   5.9109   68.482   3.1488 -43.92506 6.697292 
1 1 1   14    7   12 o   42.361   3.2746   14.911   5.9013   69.812   2.8403 -54.90130 6.549223 
1 1 1   14    7   13 o  157.399   4.5137  157.184   6.1975  157.613   6.5640 -0.4287567 9.027477 
1 1 1   14    7   14 o   54.893   2.4646   53.179   3.3083   56.607   3.6540 -3.428310 4.929183 
1 1 1   14    7   15 f   83.278   5.3890   35.019   9.2449  131.537   5.5403 -96.51753 10.77795 
1 1 1   14    7   16 o  104.420   3.1223  103.937   4.8248  104.903   3.9643 -0.9662704 6.244558 
1 1 1   14    7   17 o  121.688   4.3220  116.896   5.8936  126.480   6.3235 -9.584106 8.644097 
1 1 1   14    7   18 o   40.344   3.6124   13.894   6.0603   66.794   3.9335 -52.89949 7.224895 
1 1 1   14    7   19 o   51.555   3.0729   54.558   3.9916   48.552   4.6732 6.006168 6.145855 
1 1 1   14    7   20 o   81.902   5.9376   30.886   9.7194  132.918   6.8229 -102.0321 11.87511 
1 1 1   14    7   21 o   24.307   5.0185   23.274   6.9508   25.339   7.2408 -2.065046 10.03708 
1 1 1   14    7   22 o   47.783   3.9503   22.121   7.3807   73.446   2.8184 -51.32430 7.900535 
1 1 1   14    7   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    7   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    7   25 o   43.687   3.5303   39.283   4.7201   48.092   5.2509 -8.809040 7.060552 
1 1 1   14    7   26 o   39.327   4.1116   17.817   6.9067   60.838   4.4632 -43.02076 8.223297 
1 1 1   14    7   27 o   44.634   3.8100   40.226   5.1346   49.041   5.6304 -8.814938 7.620087 
1 1 1   14    7   28 f   15.584   4.7050   15.846   6.5942   15.322   6.7129 0.5237856 9.409948 
1 1 1   14    7   29 o   35.060   4.7008   33.082   6.4922   37.037   6.8001 -3.955368 9.401565 
1 1 1   14    7   30 f   18.545   5.0735   14.587   6.1802   22.504   8.0476 -7.917225 10.14690 
1 1 1   14    7   31 o   15.785   4.7711   12.243   5.5402   19.328   7.7692 -7.084844 9.542295 
1 1 1   14    7   32 o   14.563   4.6388   15.926   6.8092   13.200   6.3015 2.725961 9.277624 
1 1 1   14    8    0 o  100.984   3.1634  108.366   4.3147   93.602   4.6273 14.76423 6.326817 
1 1 1   14    8    1 o  212.475   9.0888  212.475   9.0888  ?   ?       ?      ? 
1 1 1   14    8    2 o  139.226   4.5834  162.759   6.1833  115.693   6.7673 47.06528 9.166763 
1 1 1   14    8    3 o   58.269   3.2950   28.339   5.9233   88.199   2.8884 -59.85936 6.590010 
1 1 1   14    8    4 o  125.796   3.9329  132.419   5.3278  119.172   5.7866 13.24712 7.865811 
1 1 1   14    8    5 o  184.051   5.2943  170.022   7.6946  198.080   7.2740 -28.05814 10.58858 
1 1 1   14    8    6 o  237.374   6.8780  225.771   10.152  248.976   9.2828 -23.20444 13.75609 
1 1 1   14    8    7 o   49.582   2.2147   39.593   3.1692   59.571   3.0943 -19.97776 4.429306 
1 1 1   14    8    8 o   84.623   5.0977   40.525   8.4525  128.721   5.7009 -88.19527 10.19536 
1 1 1   14    8    9 o  184.738   7.7229  184.738   7.7229  ?   ?       ?      ? 
1 1 1   14    8   10 f  132.705   3.9950  126.834   5.7115  138.575   5.5874 -11.74122 7.990007 
1 1 1   14    8   11 o   65.245   2.9933   44.230   4.6008   86.260   3.8304 -42.03038 5.986576 
1 1 1   14    8   12 o  120.970   3.4086  121.303   4.5468  120.638   5.0794 0.6646576 6.817128 
1 1 1   14    8   13 o  114.789   3.5492  117.729   4.8473  111.850   5.1857 5.878464 7.098494 
1 1 1   14    8   14 o   19.285   3.8881   14.263   5.3781   24.307   5.6164 -10.04433 7.776104 
1 1 1   14    8   15 o   53.337   2.4289   57.015   3.1168   49.659   3.7261 7.356098 4.857800 
1 1 1   14    8   16 o   79.218   5.3244   29.134   9.4092  129.301   4.9864 -100.1663 10.64880 
1 1 1   14    8   17 o   44.867   3.0188   44.123   3.8010   45.610   4.6910 -1.486942 6.037633 
1 1 1   14    8   18 o   36.843   3.9423   19.769   6.6582   53.918   4.2233 -34.14880 7.884669 
1 1 1   14    8   19 o   94.349   3.7977   91.532   4.6999   97.166   5.9667 -5.633644 7.595402 
1 1 1   14    8   20 o   29.893   3.9797   15.862   6.2496   43.924   4.9288 -28.06232 7.959326 
1 1 1   14    8   21 o   75.353   3.6496   72.003   4.4704   78.703   5.7700 -6.700218 7.299153 
1 1 1   14    8   22 o  117.006   6.1740  117.006   6.1740  ?   ?       ?      ? 
1 1 1   14    8   23 o   64.004   5.2019   64.004   5.2019  ?   ?       ?      ? 
1 1 1   14    8   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8   25 o   15.526   4.6014   16.091   6.4434   14.961   6.5707 1.129758 9.202833 
1 1 1   14    8   26 o   27.174   5.5724   16.877   6.7136   37.472   8.8958 -20.59511 11.14487 
1 1 1   14    8   27 o   24.069   5.8935   21.906   8.9909   26.233   7.6220 -4.326427 11.78692 
1 1 1   14    8   28 o   44.293   4.5657   30.255   7.3056   58.331   5.4782 -28.07629 9.131421 
1 1 1   14    8   29 o   36.771   4.5527   40.244   4.7878   33.297   7.7450 6.946331 9.105427 
1 1 1   14    8   30 o   19.278   5.3670   18.196   7.1164   20.361   8.0359 -2.164646 10.73400 
1 1 1   14    8   31 o   31.789   5.7576   26.070   8.3379   37.508   7.9422 -11.43714 11.51519 
1 1 1   14    8   32 o   16.276   4.8422   16.905   6.8213   15.647   6.8743 1.258316 9.684301 
1 1 1   14    9    0 o   18.450   2.2879   21.025   3.2353   15.875   3.2358 5.149983 4.575757 
1 1 1   14    9    1 o  125.379   6.4305   63.775   11.424  186.984   5.9078 -123.2088 12.86092 
1 1 1   14    9    2 o  146.655   5.4736  192.012   7.1055  101.298   8.3279 90.71377 10.94720 
1 1 1   14    9    3 o  104.388   3.7061  129.159   4.9314   79.617   5.5336 49.54207 7.412110 
1 1 1   14    9    4 f  107.883   3.6553  108.088   4.9233  107.678   5.4041 0.4091110 7.310536 
1 1 1   14    9    5 o  216.646   9.9723  126.525   15.493  306.767   12.560 -180.2428 19.94467 
1 1 1   14    9    6 o  103.205   3.4203  112.906   4.4999   93.504   5.1523 19.40199 6.840653 
1 1 1   14    9    7 f   81.709   2.6707   73.476   3.6985   89.941   3.8536 -16.46482 5.341299 
1 1 1   14    9    8 o   69.753   2.5750   72.980   3.7662   66.527   3.5128 6.453537 5.150097 
1 1 1   14    9    9 o  109.057   3.3422   93.820   5.2519  124.293   4.1349 -30.47247 6.684316 
1 1 1   14    9   10 o  109.914   3.7913  117.480   4.5150  102.348   6.0919 15.13258 7.582640 
1 1 1   14    9   11 o  203.845   6.5239  168.040   9.7009  239.650   8.7257 -71.61076 13.04780 
1 1 1   14    9   12 o   65.103   2.7421   68.985   3.7919   61.221   3.9622 7.764233 5.484280 
1 1 1   14    9   13 o   32.270   3.2480   19.026   5.7929   45.514   2.9392 -26.48813 6.495920 
1 1 1   14    9   14 o  102.712   3.1448  100.610   4.3280  104.814   4.5638 -4.203438 6.289649 
1 1 1   14    9   15 o   79.328   5.2898   26.602   9.4838  132.053   4.6888 -105.4514 10.57959 
1 1 1   14    9   16 o   70.351   2.7760   66.956   3.8183   73.746   4.0304 -6.790337 5.551939 
1 1 1   14    9   17 o  100.869   3.8571   99.344   5.2778  102.394   5.6262 -3.050385 7.714275 
1 1 1   14    9   18 o   27.769   3.6199   12.771   5.6175   42.766   4.5671 -29.99519 7.239794 
1 1 1   14    9   19 o  103.277   3.9120  100.472   5.1398  106.082   5.8991 -5.610039 7.824096 
1 1 1   14    9   20 o   22.599   4.3038   14.563   5.9483   30.636   6.2217 -16.07245 8.607675 
1 1 1   14    9   21 o   29.311   4.3093   18.746   6.8226   39.876   5.2662 -21.13084 8.618650 
1 1 1   14    9   22 o   59.313   3.4396   62.242   4.1177   56.383   5.5106 5.858597 6.879121 
1 1 1   14    9   23 o   35.474   4.1203   16.988   6.7389   53.960   4.7429 -36.97149 8.240582 
1 1 1   14    9   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9   25 o   29.649   7.5444  ?   ?    29.649   7.5444      ?      ? 
1 1 1   14    9   26 o   32.346   4.2084   15.885   6.6878   48.806   5.1104 -32.92119 8.416803 
1 1 1   14    9   27 f   21.830   4.4189   12.602   5.7034   31.058   6.7511 -18.45604 8.837745 
1 1 1   14    9   28 f   46.855   4.1152   54.942   4.2835   38.768   7.0279 16.17435 8.230443 
1 1 1   14    9   29 o   22.545   4.6848   11.547   5.4526   33.543   7.6195 -21.99568 9.369504 
1 1 1   14    9   30 o   22.754   5.6445   16.906   6.9792   28.602   8.8732 -11.69547 11.28904 
1 1 1   14    9   31 o   30.260   5.9062   34.308   7.6167   26.212   9.0288 8.095806 11.81242 
1 1 1   14    9   32 o   17.298   5.4550   18.702   8.5130   15.893   6.8233 2.808935 10.90996 
1 1 1   14   10    0 o  200.890   5.3887  193.173   7.8294  208.607   7.4064 -15.43382 10.77746 
1 1 1   14   10    1 o   99.020   3.2433  105.890   4.2720   92.151   4.8813 13.73917 6.486696 
1 1 1   14   10    2 o   50.627   2.4184   32.100   3.8278   69.154   2.9568 -37.05392 4.836782 
1 1 1   14   10    3 o  127.876   4.0535  133.770   5.4461  121.983   6.0052 11.78719 8.106922 
1 1 1   14   10    4 o  123.625   3.8196  127.427   5.1490  119.823   5.6431 7.604439 7.639112 
1 1 1   14   10    5 o  257.253   7.1142  247.004   10.160  267.500   9.9613 -20.49608 14.22835 
1 1 1   14   10    6 o   69.201   4.2617   31.239   7.7733  107.163   3.4964 -75.92406 8.523394 
1 1 1   14   10    7 o  117.397   3.4264  104.186   5.0663  130.609   4.6146 -26.42327 6.852845 
1 1 1   14   10    8 o  115.786   3.5099  121.265   4.2915  110.308   5.5552 10.95725 7.019754 
1 1 1   14   10    9 f  127.040   4.2555  129.215   6.4171  124.864   5.5909 4.351212 8.510983 
1 1 1   14   10   10 f  107.389   6.7382   46.406   11.825  168.372   6.4644 -121.9662 13.47639 
1 1 1   14   10   11 o  299.812   11.542  299.812   11.542  ?   ?       ?      ? 
1 1 1   14   10   12 o  101.580   3.1672  102.181   3.9969  100.980   4.9141 1.200783 6.334316 
1 1 1   14   10   13 o   39.659   3.4352   18.746   6.2016   60.572   2.9568 -41.82539 6.870409 
1 1 1   14   10   14 o   35.277   3.2946   14.770   5.8030   55.783   3.1213 -41.01295 6.589173 
1 1 1   14   10   15 o   67.228   2.7091   72.986   3.4483   61.469   4.1791 11.51716 5.418116 
1 1 1   14   10   16 o  103.894   3.5252  105.069   4.7004  102.719   5.2548 2.349380 7.050353 
1 1 1   14   10   17 o   34.715   3.2827   11.264   5.2533   58.166   3.9380 -46.90198 6.565489 
1 1 1   14   10   18 o   47.491   3.5131   34.853   5.7866   60.128   3.9853 -25.27483 7.026188 
1 1 1   14   10   19 o   93.234   3.5633   91.385   5.0307   95.084   5.0477 -3.699211 7.126527 
1 1 1   14   10   20 o   97.180   3.9984   94.763   5.4566   99.598   5.8460 -4.834801 7.996837 
1 1 1   14   10   21 o   27.432   4.2565   14.815   6.2277   40.048   5.8041 -25.23236 8.513034 
1 1 1   14   10   22 o   32.357   4.4750   26.556   6.8594   38.158   5.7489 -11.60198 8.949917 
1 1 1   14   10   23 o   64.257   3.1574   64.503   4.1103   64.011   4.7939 0.4913635 6.314773 
1 1 1   14   10   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10   26 o   53.670   3.2292   53.044   4.4640   54.295   4.6674 -1.251022 6.458479 
1 1 1   14   10   27 o   45.720   3.4970   45.770   4.8265   45.670   5.0617 0.9950256E-01 6.994001 
1 1 1   14   10   28 o   38.919   3.9212   15.213   6.5970   62.626   4.2408 -47.41307 7.842474 
1 1 1   14   10   29 o   20.729   4.9796   15.328   6.6398   26.129   7.4228 -10.80087 9.959178 
1 1 1   14   10   30 o   26.636   5.4324   23.264   7.5431   30.007   7.8196 -6.742874 10.86478 
1 1 1   14   10   31 o   27.009   5.6756   33.082   7.9147   20.935   8.1367 12.14686 11.35116 
1 1 1   14   10   32 o   18.928   5.4002   17.893   7.2799   19.964   7.9783 -2.070564 10.80046 
1 1 1   14   11    0 o  127.635   3.9915  133.381   5.4604  121.889   5.8234 11.49188 7.982985 
1 1 1   14   11    1 o   78.526   2.6878   76.420   3.7565   80.632   3.8453 -4.211723 5.375663 
1 1 1   14   11    2 o   35.553   2.7558   14.938   4.7441   56.168   2.8056 -41.23008 5.511577 
1 1 1   14   11    3 o   42.493   2.0734   42.065   2.8937   42.921   2.9701 -0.8566628 4.146701 
1 1 1   14   11    4 o   61.972   2.1799   60.879   2.8940   63.065   3.2607 -2.186150 4.359797 
1 1 1   14   11    5 o  167.535   5.4561  163.732   6.9136  171.339   8.4427 -7.606934 10.91225 
1 1 1   14   11    6 o  168.322   5.3390  131.832   8.3807  204.811   6.6171 -72.97968 10.67805 
1 1 1   14   11    7 o  136.899   4.8982   99.438   7.8393  174.360   5.8750 -74.92229 9.796422 
1 1 1   14   11    8 o  235.137   8.3925  163.197   13.524  307.076   9.9418 -143.8783 16.78501 
1 1 1   14   11    9 o  164.773   5.6087  121.244   8.8500  208.302   6.8926 -87.05855 11.21746 
1 1 1   14   11   10 o   91.014   3.4265   73.556   4.4042  108.473   5.2505 -34.91718 6.853089 
1 1 1   14   11   11 o  178.814   5.1050  166.874   7.4720  190.753   6.9579 -23.88004 10.20995 
1 1 1   14   11   12 o  105.920   3.3754  103.025   4.5097  108.816   5.0235 -5.790436 6.750752 
1 1 1   14   11   13 o   98.523   3.0127   99.634   4.2157   97.413   4.3049 2.221008 6.025314 
1 1 1   14   11   14 o   73.542   2.5965   81.080   3.3355   66.004   3.9801 15.07610 5.193000 
1 1 1   14   11   15 o  110.983   3.9526  112.987   5.6582  108.980   5.5205 4.006760 7.905137 
1 1 1   14   11   16 f   67.197   4.7648   22.807   8.4201  111.588   4.4628 -88.78132 9.529620 
1 1 1   14   11   17 o   94.378   6.0767   35.039   11.272  153.718   4.5441 -118.6788 12.15347 
1 1 1   14   11   18 o   47.822   3.5341   37.791   5.0780   57.854   4.9167 -20.06303 7.068249 
1 1 1   14   11   19 o   40.648   3.5482   42.188   4.3300   39.108   5.6221 3.080208 7.096301 
1 1 1   14   11   20 o   96.776   4.2339   94.019   5.2495   99.533   6.6442 -5.514412 8.467728 
1 1 1   14   11   21 o   68.588   3.3525   66.720   3.9959   70.457   5.3842 -3.736839 6.705014 
1 1 1   14   11   22 o   36.442   4.2524   15.240   6.4249   57.643   5.5724 -42.40318 8.504728 
1 1 1   14   11   23 o   34.616   4.1637   15.718   6.5735   53.514   5.1123 -37.79575 8.327441 
1 1 1   14   11   24 f   34.646   4.1122   28.141   6.1071   41.152   5.5085 -13.01150 8.224380 
1 1 1   14   11   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   11   26 o   21.163   5.0648   16.967   6.7882   25.358   7.5185 -8.391424 10.12953 
1 1 1   14   11   27 o   27.972   4.5943   18.542   7.0881   37.403   5.8471 -18.86069 9.188551 
1 1 1   14   11   28 o   49.289   4.5412   24.865   7.7845   73.714   4.6789 -48.84857 9.082446 
1 1 1   14   11   29 o   28.937   5.1287   27.202   7.2926   30.672   7.2133 -3.470240 10.25737 
1 1 1   14   11   30 o   22.559   5.3445   17.914   7.4442   27.203   7.6706 -9.288807 10.68898 
1 1 1   14   11   31 o   20.671   6.1047   23.060   9.5093   18.282   7.6577 4.778162 12.20932 
1 1 1   14   11   32 o   16.761   5.0394   18.310   7.3773   15.211   6.8671 3.098861 10.07878 
1 1 1   14   12    0 o   69.336   3.0007   47.917   4.8594   90.756   3.5219 -42.83933 6.001495 
1 1 1   14   12    1 o   77.563   3.7344   48.284   5.8407  106.841   4.6549 -58.55714 7.468729 
1 1 1   14   12    2 o   30.593   1.9359   30.359   2.8037   30.827   2.6702 -0.4682541 3.871759 
1 1 1   14   12    3 o  119.899   3.8388  146.216   4.4896   93.582   6.2282 52.63389 7.677679 
1 1 1   14   12    4 o   38.239   2.8671   20.164   4.9934   56.315   2.8191 -36.15088 5.734164 
1 1 1   14   12    5 o   28.845   2.3206   26.371   3.4600   31.319   3.0934 -4.948130 4.641169 
1 1 1   14   12    6 o   77.259   2.8063   77.951   3.3803   76.567   4.4804 1.383995 5.612554 
1 1 1   14   12    7 o   77.501   5.4013   26.327   9.4696  128.676   5.1985 -102.3490 10.80270 
1 1 1   14   12    8 o   84.299   3.1577   86.374   4.0998   82.224   4.8039 4.150154 6.315473 
1 1 1   14   12    9 o   84.099   2.7454   85.731   3.9225   82.467   3.8423 3.263977 5.490830 
1 1 1   14   12   10 f  125.856   3.8749  118.934   5.0148  132.778   5.9085 -13.84445 7.749702 
1 1 1   14   12   11 o   59.356   2.7641   43.399   4.2269   75.312   3.5628 -31.91265 5.528152 
1 1 1   14   12   12 o   59.031   2.9138   37.452   5.0358   80.609   2.9327 -43.15669 5.827558 
1 1 1   14   12   13 o   59.120   3.5796   30.585   6.4091   87.655   3.1900 -57.06909 7.159136 
1 1 1   14   12   14 o   39.965   3.4959   17.141   6.1374   62.789   3.3491 -45.64790 6.991761 
1 1 1   14   12   15 o   12.205   3.6993   10.317   4.7261   14.093   5.6924 -3.776058 7.398603 
1 1 1   14   12   16 o   93.721   5.6276   46.422   9.8010  141.019   5.5336 -94.59714 11.25518 
1 1 1   14   12   17 o   42.021   3.8743   24.569   6.5314   59.473   4.1690 -34.90392 7.748549 
1 1 1   14   12   18 o  134.755   6.6031  105.317   8.4418  164.192   10.156 -58.87489 13.20621 
1 1 1   14   12   19 o  108.540   4.4510   96.253   5.6949  120.827   6.8419 -24.57365 8.901910 
1 1 1   14   12   20 o  104.214   6.0043  104.214   6.0043  ?   ?       ?      ? 
1 1 1   14   12   21 o  145.865   5.9938  146.133   7.1518  145.597   9.6204 0.5359192 11.98752 
1 1 1   14   12   22 o  100.735   5.1079  100.735   5.1079  ?   ?       ?      ? 
1 1 1   14   12   23 o  115.163   5.1542  115.163   5.1542  ?   ?       ?      ? 
1 1 1   14   12   24 o   35.181   3.9261   12.410   5.7540   57.953   5.3432 -45.54211 7.852282 
1 1 1   14   12   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   12   26 o   60.894   4.5548  ?   ?    60.894   4.5548      ?      ? 
1 1 1   14   12   27 o   47.586   4.1534   35.530   6.8021   59.642   4.7679 -24.11179 8.306734 
1 1 1   14   12   28 o   37.433   4.5217   33.919   6.9537   40.948   5.7819 -7.029072 9.043416 
1 1 1   14   12   29 o   36.427   4.8178   32.592   7.8277   40.262   5.6190 -7.669754 9.635674 
1 1 1   14   12   30 o   24.363   6.2963   28.323   10.046   20.403   7.5933 7.919510 12.59262 
1 1 1   14   12   31 o   19.581   5.1843   14.937   6.6576   24.224   7.9489 -9.286966 10.36863 
1 1 1   14   12   32 o   13.870   4.4456   15.086   6.5848   12.653   5.9744 2.432398 8.891169 
1 1 1   14   13    0 o   86.191   2.3809   84.081   2.7878   88.300   3.8604 -4.219498 4.761809 
1 1 1   14   13    1 o   66.011   3.5384   37.675   6.0857   94.347   3.6118 -56.67183 7.076791 
1 1 1   14   13    2 o   95.311   2.9023  100.143   4.1754   90.478   4.0323 9.664703 5.804604 
1 1 1   14   13    3 o   28.318   2.6492   15.632   4.7074   41.005   2.4316 -25.37336 5.298345 
1 1 1   14   13    4 o   82.385   2.9053   71.856   3.9369   92.915   4.2737 -21.05967 5.810620 
1 1 1   14   13    5 o   65.190   3.2312   65.190   3.2312  ?   ?       ?      ? 
1 1 1   14   13    6 o  159.194   5.5495  177.930   8.3159  140.458   7.3508 37.47266 11.09905 
1 1 1   14   13    7 o  145.719   4.6969  141.792   5.8884  149.647   7.3191 -7.854706 9.393757 
1 1 1   14   13    8 o   64.796   4.6055   20.841   8.1331  108.751   4.3237 -87.90932 9.210933 
1 1 1   14   13    9 o   60.698   2.4534   62.352   3.2935   59.044   3.6372 3.307854 4.906715 
1 1 1   14   13   10 o   84.117   3.0278   66.706   4.7900  101.527   3.7050 -34.82058 6.055605 
1 1 1   14   13   11 o   93.486   6.2590   33.035   11.239  153.936   5.5130 -120.9006 12.51794 
1 1 1   14   13   12 o  142.082   4.3271  141.615   6.2751  142.550   5.9597 -0.9350433 8.654233 
1 1 1   14   13   13 o   54.970   2.3755   54.777   3.3339   55.163   3.3849 -0.3860893 4.751048 
1 1 1   14   13   14 o  158.468   4.6065  154.242   6.2131  162.693   6.8027 -8.451599 9.212932 
1 1 1   14   13   15 o   14.584   4.0643   14.389   5.6236   14.779   5.8694 -0.3906536 8.128654 
1 1 1   14   13   16 o   57.787   3.1204   52.215   3.9875   63.359   4.8008 -11.14439 6.240801 
1 1 1   14   13   17 o   96.705   4.4773   67.909   6.6816  125.501   5.9617 -57.59222 8.954690 
1 1 1   14   13   18 o   88.298   4.6884   67.823   6.5745  108.773   6.6859 -40.95017 9.376857 
1 1 1   14   13   19 o   59.754   4.2272   33.776   6.9037   85.731   4.8802 -51.95486 8.454420 
1 1 1   14   13   20 f   68.630   4.8809   39.458   7.7333   97.802   5.9574 -58.34426 9.761891 
1 1 1   14   13   21 f   14.975   4.5234   16.039   6.5374   13.912   6.2536 2.126497 9.046867 
1 1 1   14   13   22 o   55.336   4.4508   35.256   6.8046   75.417   5.7390 -40.16133 8.901563 
1 1 1   14   13   23 o   55.613   4.0011   42.590   5.9366   68.636   5.3660 -26.04566 8.002276 
1 1 1   14   13   24 o   33.172   4.5938   27.534   6.7560   38.809   6.2263 -11.27484 9.187537 
1 1 1   14   13   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13   27 o   49.470   3.4636   54.146   4.4170   44.795   5.3362 9.350986 6.927179 
1 1 1   14   13   28 o   26.135   5.1787   25.036   7.6326   27.234   7.0015 -2.197247 10.35745 
1 1 1   14   13   29 o   16.644   4.9031   15.349   6.7588   17.939   7.1049 -2.589272 9.806170 
1 1 1   14   13   30 o   19.866   5.3850   18.258   7.4008   21.473   7.8245 -3.215052 10.77003 
1 1 1   14   13   31 o   16.880   4.9461   13.037   6.0607   20.722   7.8180 -7.684760 9.892111 
1 1 1   14   13   32 o   16.255   4.8736   13.483   6.1261   19.026   7.5814 -5.543338 9.747135 
1 1 1   14   13   33 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   14    0 o   28.024   1.4792   29.277   1.9131   26.771   2.2567 2.505419 2.958478 
1 1 1   14   14    1 o   65.842   1.8507   60.693   2.4192   70.991   2.8015 -10.29733 3.701500 
1 1 1   14   14    2 o   78.214   3.9607   41.571   6.4801  114.857   4.5561 -73.28648 7.921464 
1 1 1   14   14    3 o   34.312   1.9867   37.073   2.7365   31.552   2.8808 5.520336 3.973310 
1 1 1   14   14    4 o   30.368   2.1331   34.678   2.7716   26.058   3.2432 8.619833 4.266190 
1 1 1   14   14    5 o   25.023   2.7156   11.700   4.7176   38.347   2.6909 -26.64757 5.431117 
1 1 1   14   14    6 o   10.866   3.1876   10.776   4.4466   10.957   4.5684 -0.1814280 6.375106 
1 1 1   14   14    7 o  121.661   3.9881  121.289   5.1735  122.033   6.0708 -0.7441711 7.976225 
1 1 1   14   14    8 o   64.640   4.5965   22.806   8.1735  106.475   4.2077 -83.66934 9.192949 
1 1 1   14   14    9 f  180.368   5.2818  183.153   6.7552  177.584   8.1214 5.568512 10.56361 
1 1 1   14   14   10 o   34.866   2.9704   11.290   4.9674   58.442   3.2585 -47.15139 5.940784 
1 1 1   14   14   11 o   47.986   2.3962   50.356   3.0706   45.616   3.6794 4.740486 4.792346 
1 1 1   14   14   12 o   87.043   3.2712   65.557   5.1507  108.530   4.0339 -42.97273 6.542348 
1 1 1   14   14   13 o   29.510   3.2690   14.474   5.5142   44.546   3.5126 -30.07133 6.537941 
1 1 1   14   14   14 o   16.534   3.9992   16.397   5.4005   16.671   5.9001 -0.2744789 7.998487 
1 1 1   14   14   15 o   37.306   3.0039   34.876   4.2175   39.736   4.2786 -4.860050 6.007802 
1 1 1   14   14   16 f   81.152   3.2343   67.257   4.7719   95.047   4.3671 -27.79017 6.468570 
1 1 1   14   14   17 o   93.550   5.1740   52.209   8.2118  134.891   6.2966 -82.68150 10.34797 
1 1 1   14   14   18 o   51.192   4.3242   19.886   7.2814   82.498   4.6663 -62.61179 8.648308 
1 1 1   14   14   19 o   15.750   4.3138   10.680   5.0323   20.819   7.0080 -10.13911 8.627654 
1 1 1   14   14   20 o   57.214   4.6315   17.297   7.2811   97.130   5.7261 -79.83221 9.263006 
1 1 1   14   14   21 o   39.945   4.4478   17.812   7.0034   62.077   5.4851 -44.26492 8.895696 
1 1 1   14   14   22 f   43.188   4.3825   18.879   6.9949   67.496   5.2818 -48.61730 8.765037 
1 1 1   14   14   23 o   52.266   4.6471   19.184   7.1995   85.347   5.8779 -66.16314 9.294233 
1 1 1   14   14   24 o   24.077   4.0295   11.478   5.4532   36.677   5.9337 -25.19966 8.058907 
1 1 1   14   14   25 o   27.505   4.2264   14.913   6.4951   40.097   5.4096 -25.18382 8.452849 
1 1 1   14   14   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   14   27 o   21.295   5.2096   20.514   7.0888   22.076   7.6359 -1.562916 10.41914 
1 1 1   14   14   28 o   14.968   4.6277   14.346   6.3566   15.590   6.7274 -1.244728 9.255460 
1 1 1   14   14   29 o   20.335   5.0264   14.794   6.6554   25.876   7.5341 -11.08208 10.05270 
1 1 1   14   14   30 o   29.081   4.0779   14.165   6.5138   43.996   4.9081 -29.83110 8.155878 
1 1 1   14   14   31 o   13.841   4.4639   14.801   6.5741   12.880   6.0406 1.921288 8.927889 
1 1 1   14   14   32 o   15.649   4.7701   11.588   5.5130   19.711   7.7860 -8.123365 9.540174 
1 1 1   14   14   33 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15    0 o  130.974   3.6480  129.265   5.5887  132.683   4.6901 -3.417694 7.295959 
1 1 1   14   15    1 o   70.558   1.8834   74.168   2.2243   66.947   3.0400 7.220169 3.766871 
1 1 1   14   15    2 o   53.131   1.6863   50.620   2.0372   55.642   2.6877 -5.021744 3.372552 
1 1 1   14   15    3 o   13.134   2.8772   9.5314   4.1516   16.736   3.9845 -7.204805 5.754332 
1 1 1   14   15    4 o   57.639   3.3870   30.991   6.1874   84.287   2.7573 -53.29631 6.773935 
1 1 1   14   15    5 o   48.523   3.1931   26.000   5.6100   71.046   3.0513 -45.04637 6.386140 
1 1 1   14   15    6 o   60.456   2.7690   40.314   4.5480   80.598   3.1600 -40.28342 5.537980 
1 1 1   14   15    7 o   80.872   2.6305   81.772   3.5706   79.972   3.8638 1.799507 5.261020 
1 1 1   14   15    8 o  154.622   4.8029  152.792   6.3837  156.453   7.1777 -3.660507 9.605760 
1 1 1   14   15    9 o  145.096   10.202   56.334   17.672  233.859   10.199 -177.5254 20.40334 
1 1 1   14   15   10 o  118.180   3.6398  118.865   4.6450  117.496   5.6051 1.369026 7.279663 
1 1 1   14   15   11 o   32.816   3.1917   12.935   5.3375   52.697   3.5012 -39.76184 6.383379 
1 1 1   14   15   12 o   33.354   2.7024   32.836   3.7259   33.872   3.9153 -1.035912 5.404773 
1 1 1   14   15   13 o   39.376   4.3408   39.376   4.3408  ?   ?       ?      ? 
1 1 1   14   15   14 o  112.213   4.0875  112.936   5.8139  111.489   5.7472 1.447083 8.175052 
1 1 1   14   15   15 o  109.417   3.6992  109.830   5.0334  109.005   5.4222 0.8255386 7.398358 
1 1 1   14   15   16 o   92.703   4.2278   66.831   6.1809  118.575   5.7701 -51.74474 8.455626 
1 1 1   14   15   17 o   61.230   4.8347   22.563   8.1678   99.897   5.1753 -77.33393 9.669389 
1 1 1   14   15   18 o   78.875   5.8710   22.275   9.3667  135.475   7.0810 -113.2002 11.74204 
1 1 1   14   15   19 o   53.633   2.9758   52.959   3.8109   54.307   4.5716 -1.348026 5.951632 
1 1 1   14   15   20 o   92.105   3.7743   92.883   4.5535   91.327   6.0205 1.556450 7.548524 
1 1 1   14   15   21 o   74.092   3.6305   70.068   4.5294   78.117   5.6750 -8.049538 7.260946 
1 1 1   14   15   22 o   53.271   5.0049   53.271   5.0049  ?   ?       ?      ? 
1 1 1   14   15   23 o   53.746   4.2930   33.240   6.9814   74.252   4.9981 -41.01209 8.586062 
1 1 1   14   15   24 o   33.360   4.7043   22.214   7.3749   44.506   5.8422 -22.29199 9.408529 
1 1 1   14   15   25 o   23.408   4.5352   14.870   6.3800   31.946   6.4473 -17.07605 9.070393 
1 1 1   14   15   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15   27 o   14.927   6.6220  ?   ?    14.927   6.6220      ?      ? 
1 1 1   14   15   28 o   25.031   5.0922   19.526   7.3592   30.537   7.0402 -11.01087 10.18441 
1 1 1   14   15   29 o   17.660   5.0585   16.728   7.0731   18.591   7.2337 -1.863300 10.11709 
1 1 1   14   15   30 o   28.387   4.6626   16.532   7.0981   40.242   6.0479 -23.71056 9.325220 
1 1 1   14   15   31 o   20.450   5.3839   15.759   6.8762   25.140   8.2862 -9.381453 10.76772 
1 1 1   14   15   32 o   13.988   4.4889   11.784   5.6390   16.191   6.9858 -4.407460 8.977783 
1 1 1   14   16    0 o  117.567   3.4386  114.305   5.0368  120.828   4.6827 -6.522980 6.877294 
1 1 1   14   16    1 o  125.507   2.8787  124.302   3.5423  126.712   4.5387 -2.409439 5.757412 
1 1 1   14   16    2 o   65.338   2.4744   66.202   4.0487   64.474   2.8460 1.727745 4.948877 
1 1 1   14   16    3 o   85.396   2.2707   85.295   2.7963   85.498   3.5785 -0.2033997 4.541470 
1 1 1   14   16    4 o   97.520   2.7929  109.568   3.4313   85.471   4.4076 24.09750 5.585756 
1 1 1   14   16    5 o   82.288   2.6531   86.052   3.3464   78.523   4.1181 7.529411 5.306296 
1 1 1   14   16    6 o   67.628   2.2268   70.802   2.9458   64.453   3.3401 6.349457 4.453566 
1 1 1   14   16    7 o   27.900   2.8596   33.581   3.5228   22.219   4.5056 11.36208 5.719301 
1 1 1   14   16    8 o   43.384   3.1136   22.545   5.6997   64.223   2.5082 -41.67840 6.227192 
1 1 1   14   16    9 o  183.702   5.2336  175.153   7.4604  192.251   7.3418 -17.09840 10.46713 
1 1 1   14   16   10 o  133.908   3.9548  135.992   5.2354  131.825   5.9289 4.167496 7.909558 
1 1 1   14   16   11 o  118.677   5.3979   75.466   8.5455  161.887   6.5972 -86.42078 10.79573 
1 1 1   14   16   12 o  145.513   4.6012  179.001   5.3523  112.025   7.4859 66.97583 9.202478 
1 1 1   14   16   13 o   60.635   3.7949   34.134   6.4373   87.135   4.0206 -53.00153 7.589719 
1 1 1   14   16   14 o   36.553   3.0486   34.950   4.0051   38.156   4.5972 -3.206165 6.097136 
1 1 1   14   16   15 o  117.609   4.3496  116.845   5.5453  118.373   6.7028 -1.528000 8.699255 
1 1 1   14   16   16 o   18.094   4.4057   13.713   5.7952   22.476   6.6375 -8.763195 8.811347 
1 1 1   14   16   17 o   63.356   3.0153   63.107   3.8973   63.605   4.6020 -0.4979362 6.030571 
1 1 1   14   16   18 o   57.758   3.0734   54.691   4.2449   60.824   4.4456 -6.133457 6.146780 
1 1 1   14   16   19 o   27.548   4.0021   16.421   6.2627   38.675   4.9844 -22.25399 8.004104 
1 1 1   14   16   20 o   77.796   5.7758   27.328   9.8625  128.264   6.0140 -100.9362 11.55153 
1 1 1   14   16   21 o   35.593   4.1339   16.338   6.5200   54.847   5.0839 -38.50882 8.267760 
1 1 1   14   16   22 o   33.952   4.5277   38.641   5.0742   29.262   7.5001 9.378635 9.055388 
1 1 1   14   16   23 o   46.118   3.4073   45.618   4.4461   46.618   5.1645 -1.000996 6.814629 
1 1 1   14   16   24 o   29.602   4.6990   25.683   7.0296   33.521   6.2376 -7.837809 9.398079 
1 1 1   14   16   25 o   33.663   4.3890   33.571   6.1867   33.755   6.2272 -0.1837311 8.777985 
1 1 1   14   16   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   16   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   16   28 o   15.964   4.7391   13.152   6.0644   18.775   7.2843 -5.622691 9.478271 
1 1 1   14   16   29 o   15.961   4.7415   11.061   5.3527   20.860   7.8278 -9.798864 9.482919 
1 1 1   14   16   30 o   20.938   4.9203   12.515   5.9170   29.362   7.8629 -16.84705 9.840536 
1 1 1   14   16   31 o   19.967   5.2318   15.564   6.9582   24.370   7.8148 -8.806611 10.46362 
1 1 1   14   16   32 o   17.728   5.1247   14.135   6.5338   21.321   7.8968 -7.185760 10.24939 
1 1 1   14   17    0 o   61.007   2.7291   56.481   2.8740   65.533   4.6402 -9.051655 5.458150 
1 1 1   14   17    1 o   21.552   2.2473   24.378   2.7958   18.726   3.5192 5.651953 4.494599 
1 1 1   14   17    2 o   43.350   1.7717   47.036   2.0251   39.664   2.9078 7.371586 3.543493 
1 1 1   14   17    3 o   81.503   2.8242   84.398   4.7466   78.609   3.0617 5.788620 5.648348 
1 1 1   14   17    4 o   25.784   2.2248   22.822   3.1897   28.747   3.1024 -5.924875 4.449621 
1 1 1   14   17    5 o  124.307   3.6801  125.734   5.4152  122.879   4.9847 2.854370 7.360109 
1 1 1   14   17    6 o   74.012   5.1120   28.590   9.5830  119.434   3.5633 -90.84437 10.22404 
1 1 1   14   17    7 o   58.998   3.9438   30.645   6.8433   87.350   3.9220 -56.70464 7.887508 
1 1 1   14   17    8 o   73.217   2.9917   54.610   4.5821   91.824   3.8477 -37.21407 5.983341 
1 1 1   14   17    9 o  109.987   3.2068  111.624   4.7705  108.349   4.2868 3.274307 6.413603 
1 1 1   14   17   10 o   86.734   2.6670   91.103   3.5919   82.365   3.9433 8.738327 5.333986 
1 1 1   14   17   11 o  112.047   5.4322   63.092   9.1824  161.001   5.8068 -97.90945 10.86439 
1 1 1   14   17   12 o  101.577   3.1851  102.042   4.1452  101.112   4.8369 0.9300766 6.370145 
1 1 1   14   17   13 o   75.944   5.4317   28.162   9.7003  123.727   4.8905 -95.56536 10.86335 
1 1 1   14   17   14 o   61.549   2.7173   61.009   3.7464   62.089   3.9368 -1.079533 5.434525 
1 1 1   14   17   15 o   37.354   3.8489   18.930   6.7186   55.778   3.7570 -36.84820 7.697718 
1 1 1   14   17   16 o   58.419   3.0039   55.334   4.2122   61.504   4.2839 -6.169949 6.007841 
1 1 1   14   17   17 o  137.886   5.6895  125.540   7.0843  150.232   8.9047 -24.69176 11.37898 
1 1 1   14   17   18 o   86.737   6.7328   29.504   10.999  143.970   7.7674 -114.4666 13.46554 
1 1 1   14   17   19 o   29.359   4.1955   25.985   5.8365   32.733   6.0286 -6.748577 8.391028 
1 1 1   14   17   20 o   17.881   4.4687   19.407   6.4843   16.356   6.1506 3.050289 8.937319 
1 1 1   14   17   21 o   15.926   4.6582   14.317   6.1587   17.535   6.9905 -3.218458 9.316416 
1 1 1   14   17   22 o   22.782   4.0514   11.275   5.2931   34.288   6.1350 -23.01282 8.102766 
1 1 1   14   17   23 f   29.420   4.3170   16.167   6.6472   42.673   5.5101 -26.50568 8.634015 
1 1 1   14   17   24 o   29.128   5.4741   30.307   8.1129   27.949   7.3513 2.358414 10.94811 
1 1 1   14   17   25 o   63.883   3.2438   64.367   4.3516   63.398   4.8118 0.9689598 6.487671 
1 1 1   14   17   26 o   65.505   3.4174   63.177   4.6474   67.834   5.0116 -4.656998 6.834857 
1 1 1   14   17   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   17   28 o   39.443   4.8480   29.214   7.5264   49.672   6.1129 -20.45853 9.696039 
1 1 1   14   17   29 o   18.845   5.1045   16.769   6.8650   20.922   7.5563 -4.152227 10.20910 
1 1 1   14   17   30 o   12.195   4.1180   11.754   5.6025   12.636   6.0367 -0.8816624 8.235916 
1 1 1   14   17   31 o   18.571   5.5020   16.909   7.4495   20.232   8.0990 -3.323050 11.00406 
1 1 1   14   17   32 o   14.561   4.6236   16.045   6.8302   13.077   6.2338 2.967626 9.247284 
1 1 1   14   18    0 o   16.971   3.8239   16.971   3.8239  ?   ?       ?      ? 
1 1 1   14   18    1 o   56.165   1.7541   59.757   2.1221   52.574   2.7936 7.182869 3.508198 
1 1 1   14   18    2 o   18.079   3.4312   15.074   4.1533   21.084   5.4629 -6.010147 6.862450 
1 1 1   14   18    3 o  127.980   3.8708  129.318   5.4404  126.643   5.5076 2.675743 7.741598 
1 1 1   14   18    4 o  116.293   2.8959  119.254   3.6746  113.333   4.4769 5.921234 5.791826 
1 1 1   14   18    5 o   34.385   2.0540   41.303   2.3315   27.467   3.3823 13.83645 4.108000 
1 1 1   14   18    6 o   70.100   2.0552   72.021   2.5478   68.179   3.2255 3.841484 4.110364 
1 1 1   14   18    7 o   13.696   4.0991   15.018   6.6760   12.374   4.7585 2.643838 8.198260 
1 1 1   14   18    8 o   32.615   3.2827   18.949   5.7500   46.281   3.1691 -27.33204 6.565500 
1 1 1   14   18    9 o   40.581   2.6152   32.054   4.3469   49.108   2.9090 -17.05406 5.230467 
1 1 1   14   18   10 f   75.856   2.9381   75.313   3.6906   76.399   4.5726 -1.085869 5.876153 
1 1 1   14   18   11 o  124.555   4.1269  125.657   5.4745  123.452   6.1768 2.205261 8.253716 
1 1 1   14   18   12 o   23.744   3.8657   25.671   5.0884   21.817   5.8208 3.853752 7.731309 
1 1 1   14   18   13 o   84.525   2.9656   83.184   4.1141   85.866   4.2723 -2.681831 5.931195 
1 1 1   14   18   14 o   71.367   4.3439   36.294   8.0136  106.439   3.3554 -70.14485 8.687714 
1 1 1   14   18   15 o   97.086   3.6712   96.291   4.8169   97.881   5.5414 -1.589676 7.342322 
1 1 1   14   18   16 o   59.534   3.5754   37.685   5.8027   81.384   4.1787 -43.69920 7.150751 
1 1 1   14   18   17 o  110.137   4.2299  104.942   6.0595  115.332   5.9036 -10.39031 8.459872 
1 1 1   14   18   18 o   93.488   3.5570   86.811   4.6745  100.164   5.3626 -13.35281 7.114020 
1 1 1   14   18   19 o   51.990   4.5495   24.525   7.8465   79.455   4.6068 -54.93000 9.098966 
1 1 1   14   18   20 o   18.194   4.6194   14.489   5.9916   21.899   7.0324 -7.409115 9.238759 
1 1 1   14   18   21 o   67.509   3.5068   67.126   4.0399   67.892   5.7331 -0.7652969 7.013522 
1 1 1   14   18   22 o   50.479   3.8720   38.901   5.8094   62.058   5.1207 -23.15725 7.744064 
1 1 1   14   18   23 o   16.345   5.1137   14.513   6.1340   18.177   8.1838 -3.663270 10.22741 
1 1 1   14   18   24 o   35.603   3.9394   14.950   6.4555   56.257   4.5169 -41.30697 7.878834 
1 1 1   14   18   25 o   28.940   4.9135   29.065   6.3506   28.815   7.4994 0.2507000 9.827074 
1 1 1   14   18   26 o   34.883   4.7595   35.958   5.9473   33.808   7.4323 2.150257 9.518953 
1 1 1   14   18   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   28 o   47.061   5.6927  ?   ?    47.061   5.6927      ?      ? 
1 1 1   14   18   29 o   21.668   6.0644   18.580   7.1401   24.757   9.8044 -6.176785 12.12877 
1 1 1   14   18   30 o   20.866   4.9829   13.952   6.1888   27.781   7.8114 -13.82872 9.965839 
1 1 1   14   18   31 o   17.457   4.9507   13.471   6.2171   21.443   7.7063 -7.972009 9.901491 
1 1 1   14   18   32 o   15.064   4.7839   13.529   6.3070   16.599   7.1947 -3.070189 9.567723 
1 1 1   14   19    0 o   63.564   2.4262   63.564   2.4262  ?   ?       ?      ? 
1 1 1   14   19    1 o   81.970   2.6109   81.970   2.6109  ?   ?       ?      ? 
1 1 1   14   19    2 o   80.258   2.1842   87.605   2.4807   72.912   3.5956 14.69357 4.368331 
1 1 1   14   19    3 o   89.105   2.4195   89.814   2.9660   88.395   3.8234 1.418716 4.838987 
1 1 1   14   19    4 o   19.186   2.8481   18.340   4.1692   20.032   3.8814 -1.692635 5.696277 
1 1 1   14   19    5 o   46.745   1.8010   47.029   2.3622   46.462   2.7192 0.5674744 3.601912 
1 1 1   14   19    6 o  103.159   2.4271  101.573   2.9470  104.745   3.8572 -3.172577 4.854129 
1 1 1   14   19    7 o   62.898   2.0523   65.399   2.5093   60.397   3.2482 5.001274 4.104582 
1 1 1   14   19    8 o   34.346   2.5286   34.638   3.6703   34.054   3.4790 0.5839577 5.057145 
1 1 1   14   19    9 f   56.766   2.2608   60.970   3.0456   52.563   3.3421 8.407703 4.521649 
1 1 1   14   19   10 o  106.130   6.4188   49.935   11.972  162.325   4.6345 -112.3906 12.83757 
1 1 1   14   19   11 o  123.129   3.7554  135.010   4.7838  111.248   5.7903 23.76184 7.510824 
1 1 1   14   19   12 o   66.257   2.9364   65.929   3.7007   66.586   4.5600 -0.6572266 5.872732 
1 1 1   14   19   13 o   39.041   3.7260   21.603   6.3746   56.478   3.8597 -34.87533 7.452047 
1 1 1   14   19   14 o   52.679   2.7872   54.933   3.7806   50.424   4.0964 4.509712 5.574399 
1 1 1   14   19   15 o   66.862   4.9736   26.128   8.9045  107.597   4.4335 -81.46971 9.947179 
1 1 1   14   19   16 o   81.980   3.1886   81.358   4.2141   82.602   4.7863 -1.244263 6.377133 
1 1 1   14   19   17 o   53.033   4.4974   26.936   7.7432   79.129   4.5771 -52.19373 8.994811 
1 1 1   14   19   18 o   55.660   3.1183   53.077   4.1066   58.242   4.6936 -5.164917 6.236538 
1 1 1   14   19   19 o   27.060   4.7791   22.817   7.0732   31.302   6.4286 -8.485447 9.558103 
1 1 1   14   19   20 o   28.479   4.0884   15.332   6.3540   41.626   5.1465 -26.29460 8.176803 
1 1 1   14   19   21 o   20.491   4.8548   17.806   6.7120   23.176   7.0161 -5.370171 9.709640 
1 1 1   14   19   22 o   14.538   4.5064   11.789   5.4960   17.287   7.1431 -5.497959 9.012739 
1 1 1   14   19   23 o   55.146   4.7758   26.194   8.4153   84.097   4.5184 -57.90366 9.551565 
1 1 1   14   19   24 o   17.870   5.1927   18.518   7.3355   17.222   7.3516 1.296736 10.38538 
1 1 1   14   19   25 o   62.018   4.7382   60.143   7.9602   63.893   5.1418 -3.749531 9.476480 
1 1 1   14   19   26 o   20.745   5.2093   20.890   7.0255   20.599   7.6935 0.2915344 10.41858 
1 1 1   14   19   27 o   32.667   7.7073   32.667   7.7073  ?   ?       ?      ? 
1 1 1   14   19   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19   29 o   16.371   4.9258   14.510   6.5760   18.232   7.3356 -3.722199 9.851591 
1 1 1   14   19   30 o   14.454   4.6471   14.659   6.6995   14.250   6.4419 0.4088917 9.294139 
1 1 1   14   19   31 o   14.517   4.6075   11.963   5.6418   17.070   7.2860 -5.107227 9.214993 
1 1 1   14   19   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20    0 f   62.926   2.4718   62.926   2.4718  ?   ?       ?      ? 
1 1 1   14   20    1 o   28.275   2.6153   28.275   2.6153  ?   ?       ?      ? 
1 1 1   14   20    2 o   66.917   1.9710   68.298   2.3849   65.536   3.1389 2.761978 3.942087 
1 1 1   14   20    3 o   33.474   1.8668   31.733   2.6608   35.214   2.6190 -3.481199 3.733549 
1 1 1   14   20    4 o  108.038   2.6724  110.480   3.4120  105.596   4.1140 4.884193 5.344822 
1 1 1   14   20    5 o   51.894   1.9451   51.989   2.3819   51.799   3.0758 0.1901283 3.890201 
1 1 1   14   20    6 o   84.815   2.2675   84.893   2.8890   84.736   3.4957 0.1571426 4.535015 
1 1 1   14   20    7 o   50.172   2.0792   56.445   2.3579   43.898   3.4254 12.54675 4.158473 
1 1 1   14   20    8 o  122.213   3.5078  123.110   4.4455  121.316   5.4273 1.793434 7.015547 
1 1 1   14   20    9 o  101.044   3.0657  100.791   4.4986  101.296   4.1662 -0.5043335 6.131382 
1 1 1   14   20   10 o  125.890   3.8328  122.075   5.2770  129.705   5.5601 -7.630501 7.665636 
1 1 1   14   20   11 o   58.166   2.4865   59.314   3.2833   57.017   3.7352 2.296585 4.973088 
1 1 1   14   20   12 o   20.463   3.8989   13.763   5.8464   27.164   5.1600 -13.40066 7.797795 
1 1 1   14   20   13 o  140.168   4.8556  135.396   6.5430  144.940   7.1761 -9.544601 9.711174 
1 1 1   14   20   14 o   78.885   3.3003   79.363   3.9302   78.407   5.3029 0.9563217 6.600574 
1 1 1   14   20   15 o   78.503   3.6537   64.069   4.8079   92.937   5.5029 -28.86780 7.307346 
1 1 1   14   20   16 o   20.907   6.7540  ?   ?    20.907   6.7540      ?      ? 
1 1 1   14   20   17 o   67.868   3.0299   62.812   4.2546   72.924   4.3150 -10.11180 6.059824 
1 1 1   14   20   18 o   20.660   4.3852   13.999   6.0502   27.321   6.3493 -13.32235 8.770340 
1 1 1   14   20   19 f   34.339   3.8936   36.255   5.0074   32.424   5.9637 3.831097 7.787159 
1 1 1   14   20   20 o   46.154   4.4203   19.736   7.3256   72.571   4.9488 -52.83522 8.840568 
1 1 1   14   20   21 o   25.378   5.7577   25.934   8.9823   24.823   7.2058 1.110254 11.51543 
1 1 1   14   20   22 o   44.052   3.5417   43.892   4.7995   44.212   5.2095 -0.3203735 7.083408 
1 1 1   14   20   23 o   57.512   4.1372   38.178   6.9506   76.846   4.4894 -38.66784 8.274392 
1 1 1   14   20   24 o   28.985   4.4192   16.160   6.7660   41.810   5.6868 -25.64984 8.838458 
1 1 1   14   20   25 o   13.987   6.2887   13.987   6.2887  ?   ?       ?      ? 
1 1 1   14   20   26 o   31.303   4.7836   29.926   6.5696   32.681   6.9550 -2.755426 9.567159 
1 1 1   14   20   27 o   26.832   5.3704   22.639   7.5871   31.026   7.6026 -8.387121 10.74077 
1 1 1   14   20   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   20   29 o   27.206   4.9659   15.971   6.9595   38.441   7.0856 -22.46960 9.931813 
1 1 1   14   20   30 o   18.840   5.3018   14.453   6.5838   23.227   8.3121 -8.773281 10.60365 
1 1 1   14   20   31 f   13.551   4.6057   12.563   5.8377   14.539   7.1254 -1.975904 9.211414 
1 1 1   14   21    0 o   75.908   2.7087   75.908   2.7087  ?   ?       ?      ? 
1 1 1   14   21    1 o   99.343   3.3274   99.343   3.3274  ?   ?       ?      ? 
1 1 1   14   21    2 o  105.371   3.2393  105.371   3.2393  ?   ?       ?      ? 
1 1 1   14   21    3 o   84.730   2.3514   89.786   2.8802   79.674   3.7177 10.11162 4.702879 
1 1 1   14   21    4 o   58.294   1.9413   62.548   2.2997   54.040   3.1283 8.508713 3.882586 
1 1 1   14   21    5 o   26.338   3.4861   32.802   2.8193   19.873   6.3768 12.92924 6.972283 
1 1 1   14   21    6 o   60.617   2.1105   61.606   2.1208   59.629   3.6495 1.976822 4.220976 
1 1 1   14   21    7 o   87.050   2.4787   91.124   2.9697   82.976   3.9696 8.148102 4.957481 
1 1 1   14   21    8 o  139.301   3.5097  136.798   5.1745  141.805   4.7432 -5.006790 7.019438 
1 1 1   14   21    9 o  105.076   3.1175  106.242   4.5806  103.910   4.2301 2.332336 6.235071 
1 1 1   14   21   10 o   33.143   2.5885   36.653   2.6404   29.633   4.4531 7.020258 5.177053 
1 1 1   14   21   11 o   78.431   2.9671   76.696   4.3718   80.167   4.0129 -3.471329 5.934278 
1 1 1   14   21   12 o   33.942   3.7896   20.490   6.6444   47.395   3.6464 -26.90504 7.579188 
1 1 1   14   21   13 o   25.447   4.2404   27.534   5.8862   23.360   6.1056 4.174168 8.480876 
1 1 1   14   21   14 o   34.698   3.5880   13.357   5.9140   56.040   4.0644 -42.68342 7.176036 
1 1 1   14   21   15 o   19.713   4.8557   19.411   6.8204   20.015   6.9132 -0.6040821 9.711379 
1 1 1   14   21   16 o   46.078   3.9608   16.367   6.4122   75.789   4.6514 -59.42238 7.921649 
1 1 1   14   21   17 o   50.274   3.0970   53.721   4.1306   46.827   4.6157 6.894081 6.194064 
1 1 1   14   21   18 o   37.480   3.7409   13.578   6.0875   61.382   4.3495 -47.80450 7.481749 
1 1 1   14   21   19 o   56.033   3.3609   57.598   4.5706   54.467   4.9287 3.130516 6.721816 
1 1 1   14   21   20 o   24.811   4.5075   17.053   6.5574   32.570   6.1863 -15.51697 9.014970 
1 1 1   14   21   21 o   45.175   4.1554   48.453   6.5562   41.897   5.1076 6.555759 8.310885 
1 1 1   14   21   22 o   18.243   4.8071   15.940   6.4584   20.547   7.1219 -4.607469 9.614187 
1 1 1   14   21   23 o   22.831   5.1093   15.969   6.5722   29.694   7.8248 -13.72542 10.21864 
1 1 1   14   21   24 f   30.279   4.3250   15.875   6.7608   44.682   5.3957 -28.80719 8.649976 
1 1 1   14   21   25 o   37.094   4.3740   40.496   5.0847   33.692   7.1186 6.804050 8.748074 
1 1 1   14   21   26 o   22.127   5.4670   19.530   7.4844   24.724   7.9709 -5.193909 10.93394 
1 1 1   14   21   27 o   23.325   5.0724   15.807   6.8025   30.844   7.5260 -15.03724 10.14471 
1 1 1   14   21   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   21   29 o   18.819   7.4736  ?   ?    18.819   7.4736      ?      ? 
1 1 1   14   21   30 o   16.101   5.0030   16.771   7.1835   15.430   6.9655 1.340891 10.00609 
1 1 1   14   21   31 o   29.041   6.0831   29.577   7.8528   28.505   9.2925 1.072248 12.16620 
1 1 1   14   22    0 o   78.865   2.2569   78.865   2.2569  ?   ?       ?      ? 
1 1 1   14   22    1 o   18.761   4.1361   18.761   4.1361  ?   ?       ?      ? 
1 1 1   14   22    2 o   53.203   2.4435   53.203   2.4435  ?   ?       ?      ? 
1 1 1   14   22    3 o   92.081   3.2217   92.081   3.2217  ?   ?       ?      ? 
1 1 1   14   22    4 o   46.633   1.8130   40.759   2.4351   52.507   2.6867 -11.74889 3.625991 
1 1 1   14   22    5 o   65.570   2.3010   57.337   3.2867   73.803   3.2211 -16.46640 4.601902 
1 1 1   14   22    6 o   34.275   2.7225   31.530   3.0877   37.021   4.4850 -5.491283 5.445062 
1 1 1   14   22    7 o   53.199   2.1738   53.041   2.7860   53.356   3.3377 -0.3146973 4.347651 
1 1 1   14   22    8 o   67.633   2.2557   68.910   2.7797   66.357   3.5533 2.553825 4.511408 
1 1 1   14   22    9 o   40.176   2.5705   32.623   3.4412   47.729   3.8195 -15.10648 5.141061 
1 1 1   14   22   10 o   83.728   2.8147   90.753   2.8182   76.703   4.8732 14.04934 5.629469 
1 1 1   14   22   11 o   55.331   1.8141   55.249   2.3812   55.413   2.7375 -0.1640434 3.628219 
1 1 1   14   22   12 o   18.913   3.9525   12.793   5.6798   25.033   5.4980 -12.23938 7.904918 
1 1 1   14   22   13 o   52.201   2.6797   53.474   3.6669   50.928   3.9086 2.546215 5.359396 
1 1 1   14   22   14 o   66.375   2.7998   68.757   3.5310   63.994   4.3458 4.762993 5.599505 
1 1 1   14   22   15 o   67.096   3.2526   54.184   4.9035   80.007   4.2748 -25.82312 6.505217 
1 1 1   14   22   16 o   28.959   4.2540   33.638   5.2615   24.280   6.6859 9.357513 8.507934 
1 1 1   14   22   17 o   17.593   4.2935   12.694   5.5885   22.493   6.5196 -9.798866 8.587008 
1 1 1   14   22   18 o   42.845   3.4406   39.742   4.5922   45.947   5.1247 -6.205372 6.881192 
1 1 1   14   22   19 o   49.774   3.3245   46.341   4.6448   53.207   4.7576 -6.866188 6.648973 
1 1 1   14   22   20 o   34.340   3.5024   11.892   5.5605   56.788   4.2600 -44.89647 7.004781 
1 1 1   14   22   21 o   78.733   3.1715   76.848   4.5172   80.617   4.4530 -3.769409 6.343073 
1 1 1   14   22   22 o   37.049   4.1874   30.824   6.7133   43.273   5.0069 -12.44859 8.374842 
1 1 1   14   22   23 o   23.335   5.5020   18.645   7.0449   28.025   8.4532 -9.380363 11.00392 
1 1 1   14   22   24 o   56.450   3.4795   54.433   4.8748   58.466   4.9663 -4.033463 6.958974 
1 1 1   14   22   25 o   26.970   5.4333   24.505   7.3433   29.435   8.0098 -4.930054 10.86653 
1 1 1   14   22   26 o   14.380   4.5310   12.167   5.7806   16.593   6.9788 -4.426028 9.061936 
1 1 1   14   22   27 o   13.392   4.3616   11.929   5.6909   14.855   6.6112 -2.925577 8.723182 
1 1 1   14   22   28 o   28.253   7.8587   28.253   7.8587  ?   ?       ?      ? 
1 1 1   14   22   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   22   30 o   16.407   4.9102   17.558   6.9354   15.256   6.9527 2.302262 9.820368 
1 1 1   14   23    0 o   83.691   2.9199   83.691   2.9199  ?   ?       ?      ? 
1 1 1   14   23    1 o   31.581   2.7685   31.581   2.7685  ?   ?       ?      ? 
1 1 1   14   23    2 o   36.734   3.2433   36.734   3.2433  ?   ?       ?      ? 
1 1 1   14   23    3 o   17.142   3.9851   17.142   3.9851  ?   ?       ?      ? 
1 1 1   14   23    4 o   19.209   4.5159   19.209   4.5159  ?   ?       ?      ? 
1 1 1   14   23    5 o   57.999   2.3181   57.487   2.5113   58.511   3.8971 -1.024551 4.636154 
1 1 1   14   23    6 o   76.431   2.1193   74.956   2.4492   77.906   3.4595 -2.950058 4.238693 
1 1 1   14   23    7 o   42.521   2.5710   38.716   2.9941   46.327   4.1803 -7.610981 5.141938 
1 1 1   14   23    8 o   29.096   2.8254   29.120   3.6226   29.072   4.3368 0.4737473E-01 5.650775 
1 1 1   14   23    9 o  151.290   4.5968  151.801   5.4492  150.780   7.4047 1.020203 9.193617 
1 1 1   14   23   10 o  120.799   3.9134  116.844   5.9206  124.754   5.1191 -7.909973 7.826829 
1 1 1   14   23   11 o   49.229   2.2119   49.257   2.4069   49.201   3.7117 0.5628586E-01 4.423738 
1 1 1   14   23   12 o   14.479   3.8156   14.182   4.9728   14.777   5.7884 -0.5944748 7.631144 
1 1 1   14   23   13 o   46.117   2.3448   42.858   2.7190   49.376   3.8210 -6.517902 4.689610 
1 1 1   14   23   14 o   72.853   3.1330   70.672   4.2420   75.034   4.6118 -4.362320 6.266059 
1 1 1   14   23   15 o   41.424   3.9840   24.318   6.9137   58.529   3.9609 -34.21068 7.967920 
1 1 1   14   23   16 o   46.847   3.1043   46.334   4.3104   47.361   4.4685 -1.026241 6.208686 
1 1 1   14   23   17 o   28.192   3.4434   11.357   5.3163   45.027   4.3777 -33.66996 6.886748 
1 1 1   14   23   18 o   14.937   4.4545   13.169   5.8914   16.705   6.6829 -3.535880 8.908962 
1 1 1   14   23   19 o   21.759   4.7356   18.568   6.7394   24.949   6.6545 -6.380573 9.471107 
1 1 1   14   23   20 o   20.101   4.8586   22.413   6.9159   17.789   6.8259 4.624678 9.717134 
1 1 1   14   23   21 o   35.639   3.9680   39.627   4.8259   31.650   6.3001 7.977510 7.936003 
1 1 1   14   23   22 o   24.985   4.7270   18.155   7.0943   31.814   6.2490 -13.65885 9.454063 
1 1 1   14   23   23 o   69.072   3.2443   66.024   4.5771   72.120   4.5993 -6.096169 6.488695 
1 1 1   14   23   24 o   30.300   4.8178   29.286   6.9191   31.313   6.7059 -2.027105 9.635534 
1 1 1   14   23   25 o   14.376   4.4777   13.090   5.9868   15.662   6.6602 -2.571844 8.955463 
1 1 1   14   23   26 o   16.928   4.6370   11.965   5.8148   21.890   7.2245 -9.925385 9.273922 
1 1 1   14   23   27 o   12.802   4.2373   12.371   5.7933   13.233   6.1852 -0.8615332 8.474584 
1 1 1   14   23   28 o   17.014   5.0906   15.137   6.7160   18.892   7.6520 -3.755230 10.18129 
1 1 1   14   23   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   23   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   24    0 o   23.700   3.4928   23.700   3.4928  ?   ?       ?      ? 
1 1 1   14   24    1 o   38.079   2.7491   38.079   2.7491  ?   ?       ?      ? 
1 1 1   14   24    2 o   47.275   3.0872   47.275   3.0872  ?   ?       ?      ? 
1 1 1   14   24    3 o   52.403   2.1279   52.403   2.1279  ?   ?       ?      ? 
1 1 1   14   24    4 o   66.389   2.5515   66.389   2.5515  ?   ?       ?      ? 
1 1 1   14   24    5 o   69.789   2.7998   69.789   2.7998  ?   ?       ?      ? 
1 1 1   14   24    6 o   29.542   2.4485   28.910   3.3028   30.175   3.6155 -1.264967 4.896996 
1 1 1   14   24    7 o   41.708   1.9677   40.331   2.4586   43.085   3.0729 -2.753288 3.935437 
1 1 1   14   24    8 o   77.224   2.3762   76.795   3.0825   77.654   3.6171 -0.8592148 4.752390 
1 1 1   14   24    9 o   29.198   2.7029   26.897   3.7339   31.499   3.9089 -4.602312 5.405704 
1 1 1   14   24   10 o   71.823   2.4531   75.411   3.0152   68.235   3.8702 7.176125 4.906118 
1 1 1   14   24   11 o   68.082   2.3867   68.397   2.4499   67.768   4.0967 0.6285019 4.773327 
1 1 1   14   24   12 f   58.063   2.2437   54.073   2.8227   62.053   3.4884 -7.980778 4.487348 
1 1 1   14   24   13 o   41.925   2.5390   44.829   2.4854   39.021   4.4281 5.808666 5.077963 
1 1 1   14   24   14 o   18.669   3.7235   21.320   4.2905   16.018   6.0869 5.302044 7.447058 
1 1 1   14   24   15 o   16.899   3.5804   20.743   4.4271   13.056   5.6283 7.686970 7.160851 
1 1 1   14   24   16 o   37.846   3.8089   30.049   6.2912   45.642   4.2956 -15.59277 7.617841 
1 1 1   14   24   17 o   38.695   3.4932   42.205   4.7293   35.184   5.1422 7.020954 6.986309 
1 1 1   14   24   18 o   48.248   3.5290   36.653   5.5507   59.843   4.3594 -23.19090 7.057924 
1 1 1   14   24   19 o   35.019   5.1498   32.255   8.9907   37.784   5.0248 -5.528763 10.29958 
1 1 1   14   24   20 o   42.317   3.5559   42.791   5.0402   41.842   5.0175 0.9490738 7.111853 
1 1 1   14   24   21 o   34.297   4.1090   16.081   6.8160   52.512   4.5911 -36.43101 8.217976 
1 1 1   14   24   22 o   45.512   3.4855   46.609   5.0663   44.415   4.7883 2.194580 6.971008 
1 1 1   14   24   23 o   24.502   4.9419   25.576   6.9395   23.428   7.0381 2.148188 9.883897 
1 1 1   14   24   24 o   22.615   5.1841   13.006   6.0185   32.224   8.4426 -19.21785 10.36817 
1 1 1   14   24   25 o   17.151   4.9008   18.015   7.1304   16.287   6.7253 1.727598 9.801701 
1 1 1   14   24   26 o   18.941   5.0806   18.506   6.8816   19.375   7.4762 -0.8692474 10.16116 
1 1 1   14   24   27 o   18.090   4.8442   13.324   6.1469   22.855   7.4886 -9.530440 9.688346 
1 1 1   14   24   28 o   22.106   4.8734   13.432   6.1897   30.779   7.5290 -17.34713 9.746720 
1 1 1   14   24   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   25    0 o   33.625   2.8783   33.625   2.8783  ?   ?       ?      ? 
1 1 1   14   25    1 o   43.125   2.6730   43.125   2.6730  ?   ?       ?      ? 
1 1 1   14   25    2 f   58.275   2.5949   58.275   2.5949  ?   ?       ?      ? 
1 1 1   14   25    3 o   26.026   3.5815   26.026   3.5815  ?   ?       ?      ? 
1 1 1   14   25    4 o   33.168   3.0139   33.168   3.0139  ?   ?       ?      ? 
1 1 1   14   25    5 o   22.822   4.8653   22.822   4.8653  ?   ?       ?      ? 
1 1 1   14   25    6 o   43.733   2.3481   50.787   2.4802   36.680   3.9878 14.10638 4.696162 
1 1 1   14   25    7 o   36.063   2.2002   35.321   2.9174   36.806   3.2942 -1.485275 4.400330 
1 1 1   14   25    8 o   44.505   2.2562   40.339   2.9945   48.671   3.3755 -8.331692 4.512349 
1 1 1   14   25    9 o   54.981   2.0846   54.943   2.4796   55.019   3.3517 -0.7591629E-01 4.169184 
1 1 1   14   25   10 o   34.777   2.5998   35.683   2.8010   33.871   4.3808 1.811699 5.199697 
1 1 1   14   25   11 o   41.565   2.4449   39.360   3.2397   43.770   3.6626 -4.410217 4.889816 
1 1 1   14   25   12 o   23.051   3.4469   19.419   4.5658   26.682   5.1650 -7.262554 6.893750 
1 1 1   14   25   13 o   38.728   2.5454   34.758   2.8839   42.697   4.1951 -7.938259 5.090730 
1 1 1   14   25   14 o   65.196   2.5567   64.789   2.8872   65.602   4.2202 -0.8123169 5.113362 
1 1 1   14   25   15 f   43.240   2.7305   45.257   2.6449   41.222   4.7778 4.034073 5.460991 
1 1 1   14   25   16 o   47.341   2.6866   44.724   3.4666   49.957   4.1054 -5.233582 5.373210 
1 1 1   14   25   17 o   28.662   3.4806   22.467   4.7375   34.858   5.1005 -12.39115 6.961231 
1 1 1   14   25   18 o   29.012   4.4445   29.666   5.9956   28.357   6.5624 1.309538 8.888932 
1 1 1   14   25   19 o   15.005   4.4852   15.479   6.3906   14.530   6.2952 0.9497566 8.970470 
1 1 1   14   25   20 o   16.295   4.6725   13.937   6.1962   18.653   6.9954 -4.715603 9.344953 
1 1 1   14   25   21 o   16.155   4.5839   20.336   7.3251   11.973   5.5128 8.363299 9.167773 
1 1 1   14   25   22 o   22.407   5.0557   18.431   7.3686   26.384   6.9244 -7.952141 10.11150 
1 1 1   14   25   23 o   15.218   4.5967   14.848   6.5518   15.587   6.4490 -0.7394371 9.193299 
1 1 1   14   25   24 o   26.713   4.7572   23.078   7.3923   30.347   5.9900 -7.269213 9.514488 
1 1 1   14   25   25 o   27.114   4.5794   16.319   6.8910   37.910   6.0332 -21.59170 9.158842 
1 1 1   14   25   26 o   12.927   4.2196   12.884   6.0369   12.970   5.8970 -0.8561897E-01 8.439154 
1 1 1   14   25   27 o   22.044   5.1964   19.615   7.3704   24.472   7.3271 -4.856876 10.39272 
1 1 1   14   25   28 o   27.193   5.6001   25.731   7.8184   28.655   8.0197 -2.924446 11.20015 
1 1 1   14   26    0 o   20.045   4.6217   20.045   4.6217  ?   ?       ?      ? 
1 1 1   14   26    1 o   27.469   3.5154   27.469   3.5154  ?   ?       ?      ? 
1 1 1   14   26    2 o   47.240   2.8430   47.240   2.8430  ?   ?       ?      ? 
1 1 1   14   26    3 o   32.331   3.1264   32.331   3.1264  ?   ?       ?      ? 
1 1 1   14   26    4 o   42.858   2.8363   42.858   2.8363  ?   ?       ?      ? 
1 1 1   14   26    5 o   39.638   2.8966   39.638   2.8966  ?   ?       ?      ? 
1 1 1   14   26    6 o   72.125   2.8244   72.125   2.8244  ?   ?       ?      ? 
1 1 1   14   26    7 o   57.732   2.4136   60.639   2.6400   54.824   4.0413 5.814259 4.827147 
1 1 1   14   26    8 o   37.582   2.3310   36.440   3.0129   38.725   3.5575 -2.285175 4.661941 
1 1 1   14   26    9 o   68.949   2.4465   70.120   3.0602   67.778   3.8179 2.342583 4.892959 
1 1 1   14   26   10 o   26.357   3.1590   23.218   4.6469   29.496   4.2805 -6.278854 6.317917 
1 1 1   14   26   11 o   32.199   2.9109   34.893   3.3358   29.504   4.7714 5.389034 5.821862 
1 1 1   14   26   12 o   15.432   3.8287   12.701   4.8368   18.164   5.9365 -5.463119 7.657481 
1 1 1   14   26   13 o   31.583   2.8895   29.450   3.3488   33.716   4.7097 -4.265453 5.778934 
1 1 1   14   26   14 o   37.015   3.1688   28.378   5.0832   45.652   3.7852 -17.27368 6.337680 
1 1 1   14   26   15 o   42.805   2.4419   41.356   2.8177   44.254   3.9891 -2.897324 4.883861 
1 1 1   14   26   16 o   19.029   4.7413   13.095   5.4782   24.962   7.7402 -11.86690 9.482655 
1 1 1   14   26   17 o   49.816   2.7140   49.603   3.4214   50.030   4.2140 -0.4270020 5.428054 
1 1 1   14   26   18 o   52.228   2.6227   45.290   3.2669   59.166   4.1039 -13.87539 5.245470 
1 1 1   14   26   19 o   36.326   3.7024   39.123   3.7461   33.529   6.3873 5.594429 7.404847 
1 1 1   14   26   20 o   36.891   3.8566   38.088   5.8036   35.694   5.0806 2.394375 7.713285 
1 1 1   14   26   21 o   17.711   4.7511   13.338   6.1134   22.084   7.2744 -8.746733 9.502125 
1 1 1   14   26   22 o   44.727   3.8028   47.933   4.8973   41.521   5.8190 6.412533 7.605570 
1 1 1   14   26   23 o   23.020   4.7080   17.033   7.0359   29.007   6.2577 -11.97334 9.416097 
1 1 1   14   26   24 o   20.348   4.5018   13.019   5.9669   27.677   6.7424 -14.65821 9.003556 
1 1 1   14   26   25 o   21.596   5.2501   20.681   7.5864   22.511   7.2595 -1.829546 10.50016 
1 1 1   14   26   26 o   16.997   5.1522   16.979   7.0613   17.015   7.5045 -0.3589439E-01 10.30430 
1 1 1   14   26   27 o   16.683   4.7178   12.790   6.0266   20.575   7.2602 -7.784328 9.435588 
1 1 1   14   26   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   27    0 o   34.629   3.0526   34.629   3.0526  ?   ?       ?      ? 
1 1 1   14   27    1 o   17.535   4.9368   17.535   4.9368  ?   ?       ?      ? 
1 1 1   14   27    2 o   19.890   4.7424   19.890   4.7424  ?   ?       ?      ? 
1 1 1   14   27    3 o   32.315   3.3757   32.315   3.3757  ?   ?       ?      ? 
1 1 1   14   27    4 o   16.731   4.5146   16.731   4.5146  ?   ?       ?      ? 
1 1 1   14   27    5 o   44.007   2.9588   44.007   2.9588  ?   ?       ?      ? 
1 1 1   14   27    6 o   26.035   3.8519   26.035   3.8519  ?   ?       ?      ? 
1 1 1   14   27    7 o   9.8254   4.4642   9.8254   4.4642  ?   ?       ?      ? 
1 1 1   14   27    8 o   28.599   2.8514   23.657   4.4145   33.541   3.6104 -9.883907 5.702846 
1 1 1   14   27    9 o   64.496   2.4893   68.366   2.8781   60.627   4.0625 7.738354 4.978678 
1 1 1   14   27   10 o   34.434   2.6070   32.035   3.5695   36.833   3.8005 -4.798290 5.213931 
1 1 1   14   27   11 o   34.537   2.8427   35.622   3.8256   33.451   4.2059 2.171196 5.685482 
1 1 1   14   27   12 f   33.552   2.5079   30.138   3.1916   36.966   3.8692 -6.828035 5.015707 
1 1 1   14   27   13 o   11.866   3.6816   12.766   5.3732   10.967   5.0344 1.799400 7.363133 
1 1 1   14   27   14 o   12.499   3.8743   11.082   5.0442   13.916   5.8819 -2.833934 7.748596 
1 1 1   14   27   15 o   15.089   4.2330   16.097   6.0392   14.081   5.9331 2.015258 8.466038 
1 1 1   14   27   16 o   20.970   4.4278   20.210   5.9051   21.731   6.5994 -1.520540 8.855586 
1 1 1   14   27   17 f   40.507   3.2605   42.882   4.6751   38.133   4.5461 4.748680 6.521005 
1 1 1   14   27   18 o   39.205   3.1733   40.430   3.9596   37.980   4.9599 2.449760 6.346550 
1 1 1   14   27   19 o   18.287   4.2324   18.881   5.1686   17.692   6.7037 1.189802 8.464874 
1 1 1   14   27   20 o   20.233   4.4277   16.683   5.4472   23.783   6.9818 -7.100357 8.855354 
1 1 1   14   27   21 o   14.033   4.0158   13.964   5.1972   14.102   6.1234 -0.1374788 8.031612 
1 1 1   14   27   22 o   17.653   4.9305   18.859   7.3745   16.448   6.5465 2.410763 9.861000 
1 1 1   14   27   23 o   20.468   4.9670   16.043   6.8671   24.892   7.1783 -8.849129 9.934082 
1 1 1   14   27   24 o   13.405   4.3090   13.028   6.0303   13.782   6.1567 -0.7537107 8.617969 
1 1 1   14   27   25 o   14.895   4.5454   11.691   5.5916   18.099   7.1678 -6.407541 9.090853 
1 1 1   14   27   26 o   43.614   4.9489   46.970   6.2847   40.258   7.6465 6.712315 9.897854 
1 1 1   14   27   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   28    0 o   39.780   2.7166   39.780   2.7166  ?   ?       ?      ? 
1 1 1   14   28    1 o   11.155   4.8254   11.155   4.8254  ?   ?       ?      ? 
1 1 1   14   28    2 o   30.724   3.6144   30.724   3.6144  ?   ?       ?      ? 
1 1 1   14   28    3 o   22.934   4.3387   22.934   4.3387  ?   ?       ?      ? 
1 1 1   14   28    4 o   14.189   5.2072   14.189   5.2072  ?   ?       ?      ? 
1 1 1   14   28    5 o   13.797   5.2423   13.797   5.2423  ?   ?       ?      ? 
1 1 1   14   28    6 o   13.411   5.1119   13.411   5.1119  ?   ?       ?      ? 
1 1 1   14   28    7 o   34.849   3.4085   34.849   3.4085  ?   ?       ?      ? 
1 1 1   14   28    8 o   20.345   5.9190   20.345   5.9190  ?   ?       ?      ? 
1 1 1   14   28    9 o   12.153   3.6682   13.695   5.5692   10.611   4.7757 3.083863 7.336431 
1 1 1   14   28   10 o   12.916   3.7807   11.913   5.3026   13.919   5.3906 -2.005496 7.561495 
1 1 1   14   28   11 o   25.693   3.6063   28.373   4.3928   23.013   5.7206 5.359529 7.212635 
1 1 1   14   28   12 o   20.264   3.7178   17.464   4.9692   23.064   5.5314 -5.599726 7.435674 
1 1 1   14   28   13 o   15.334   4.2174   14.924   5.6955   15.744   6.2215 -0.8203907 8.434823 
1 1 1   14   28   14 o   21.318   4.0440   20.193   5.0987   22.442   6.2784 -2.249619 8.088024 
1 1 1   14   28   15 o   37.955   3.1048   40.226   3.6721   35.683   5.0076 4.542355 6.209652 
1 1 1   14   28   16 o   32.596   3.1785   30.990   3.7462   34.201   5.1359 -3.210470 6.357006 
1 1 1   14   28   17 o   29.012   3.9206   21.558   6.2876   36.466   4.6851 -14.90790 7.841218 
1 1 1   14   28   18 o   43.051   3.1532   45.875   3.8219   40.227   5.0162 5.647900 6.306300 
1 1 1   14   28   19 o   44.618   3.0271   38.949   4.2648   50.287   4.2970 -11.33883 6.054152 
1 1 1   14   28   20 o   25.468   3.8193   20.929   5.1318   30.006   5.6578 -9.077326 7.638502 
1 1 1   14   28   21 o   13.620   4.0954   11.865   5.0511   15.374   6.4480 -3.508929 8.190847 
1 1 1   14   28   22 o   13.559   4.0671   13.513   5.4423   13.606   6.0454 -0.9220219E-01 8.134198 
1 1 1   14   28   23 o   17.063   4.5089   14.851   5.8879   19.275   6.8302 -4.424111 9.017703 
1 1 1   14   28   24 o   18.747   4.9380   16.306   6.9625   21.187   7.0043 -4.880650 9.876068 
1 1 1   14   28   25 o   14.346   4.5594   16.055   6.9243   12.636   5.9337 3.418904 9.118871 
1 1 1   14   29    0 o   31.307   3.7440   31.307   3.7440  ?   ?       ?      ? 
1 1 1   14   29    1 o   15.912   4.9310   15.912   4.9310  ?   ?       ?      ? 
1 1 1   14   29    2 o   12.052   5.2239   12.052   5.2239  ?   ?       ?      ? 
1 1 1   14   29    3 o   12.387   5.2628   12.387   5.2628  ?   ?       ?      ? 
1 1 1   14   29    4 o   30.451   4.2143   30.451   4.2143  ?   ?       ?      ? 
1 1 1   14   29    5 o   24.388   4.8205   24.388   4.8205  ?   ?       ?      ? 
1 1 1   14   29    6 o   52.229   2.4920   52.229   2.4920  ?   ?       ?      ? 
1 1 1   14   29    7 o   19.567   4.7239   19.567   4.7239  ?   ?       ?      ? 
1 1 1   14   29    8 f   31.661   3.8889   31.661   3.8889  ?   ?       ?      ? 
1 1 1   14   29    9 o   21.247   5.8040   21.247   5.8040  ?   ?       ?      ? 
1 1 1   14   29   10 o   13.418   3.8645   12.463   5.3412   14.374   5.5865 -1.911555 7.728972 
1 1 1   14   29   11 o   15.554   4.1216   13.729   5.6911   17.380   5.9634 -3.650958 8.243208 
1 1 1   14   29   12 o   19.181   3.6098   13.051   5.1360   25.311   5.0739 -12.25947 7.219620 
1 1 1   14   29   13 o   29.981   3.3412   33.154   4.0587   26.809   5.3087 6.345026 6.682425 
1 1 1   14   29   14 o   31.465   3.0225   28.521   3.9042   34.410   4.6150 -5.888535 6.044945 
1 1 1   14   29   15 o   52.528   2.8313   55.612   3.6710   49.445   4.3114 6.167450 5.662588 
1 1 1   14   29   16 o   25.667   3.7514   25.109   4.5201   26.226   5.9884 -1.117075 7.502822 
1 1 1   14   29   17 o   34.921   3.7150   25.681   5.8877   44.160   4.5319 -18.47918 7.429917 
1 1 1   14   29   18 o   28.680   3.9245   33.516   4.2194   23.844   6.6183 9.672243 7.848910 
1 1 1   14   29   19 o   21.654   4.6427   22.208   6.3256   21.099   6.7974 1.109034 9.285334 
1 1 1   14   29   20 o   22.164   4.6061   17.268   6.3349   27.060   6.6883 -9.792233 9.212120 
1 1 1   14   29   21 o   14.436   4.1192   12.730   5.0442   16.143   6.5136 -3.413042 8.238365 
1 1 1   14   29   22 o   12.308   3.8022   12.767   5.2740   11.849   5.4785 0.9171925 7.604499 
1 1 1   14   29   23 o   13.253   3.9433   13.241   5.2244   13.266   5.9079 -0.2467060E-01 7.886561 
1 1 1   14   29   24 o   24.879   4.7971   25.185   6.1531   24.574   7.3612 0.6111736 9.594142 
1 1 1   14   30    0 o   33.390   3.6734   33.390   3.6734  ?   ?       ?      ? 
1 1 1   14   30    1 o   24.555   5.4265   24.555   5.4265  ?   ?       ?      ? 
1 1 1   14   30    2 o   21.322   4.3795   21.322   4.3795  ?   ?       ?      ? 
1 1 1   14   30    3 f   11.863   4.9016   11.863   4.9016  ?   ?       ?      ? 
1 1 1   14   30    4 o   34.741   4.1834   34.741   4.1834  ?   ?       ?      ? 
1 1 1   14   30    5 o   34.693   3.6994   34.693   3.6994  ?   ?       ?      ? 
1 1 1   14   30    6 o   14.768   5.5146   14.768   5.5146  ?   ?       ?      ? 
1 1 1   14   30    7 f   11.232   4.9258   11.232   4.9258  ?   ?       ?      ? 
1 1 1   14   30    8 o   18.193   4.5671   18.193   4.5671  ?   ?       ?      ? 
1 1 1   14   30    9 o   23.013   6.7002   23.013   6.7002  ?   ?       ?      ? 
1 1 1   14   30   10 o   23.849   5.7856   23.849   5.7856  ?   ?       ?      ? 
1 1 1   14   30   11 o   25.678   5.5762   25.678   5.5762  ?   ?       ?      ? 
1 1 1   14   30   12 o   36.686   2.5852   37.120   3.4039   36.252   3.8919 0.8688698 5.170437 
1 1 1   14   30   13 o   20.347   4.2638   21.711   6.0101   18.984   6.0498 2.726549 8.527675 
1 1 1   14   30   14 o   22.670   3.6337   15.906   5.3998   29.434   4.8639 -13.52783 7.267429 
1 1 1   14   30   15 o   12.982   3.9908   12.984   5.6739   12.981   5.6137 0.2732277E-02 7.981661 
1 1 1   14   30   16 f   21.232   3.9460   15.720   5.5470   26.743   5.6139 -11.02296 7.892065 
1 1 1   14   30   17 o   16.179   4.2972   11.775   5.3015   20.584   6.7643 -8.808908 8.594305 
1 1 1   14   30   18 o   15.020   4.5515   14.351   5.9385   15.688   6.8991 -1.337012 9.102932 
1 1 1   14   30   19 o   14.245   4.3362   13.380   5.7941   15.109   6.4530 -1.729112 8.672495 
1 1 1   14   30   20 o   13.583   4.1688   13.466   5.7703   13.701   6.0183 -0.2354670 8.337639 
1 1 1   14   30   21 o   22.610   3.9713   27.520   4.0725   17.700   6.8192 9.820696 7.942687 
1 1 1   14   30   22 o   17.854   3.9374   22.360   5.0479   13.348   6.0440 9.011470 7.874717 
1 1 1   14   31    0 o   16.336   5.8746   16.336   5.8746  ?   ?       ?      ? 
1 1 1   14   31    1 o   15.617   5.7009   15.617   5.7009  ?   ?       ?      ? 
1 1 1   14   31    2 o   16.002   5.6597   16.002   5.6597  ?   ?       ?      ? 
1 1 1   14   31    3 o   14.387   5.7395   14.387   5.7395  ?   ?       ?      ? 
1 1 1   14   31    4 o   16.924   6.0409   16.924   6.0409  ?   ?       ?      ? 
1 1 1   14   31    5 o   22.238   5.9411   22.238   5.9411  ?   ?       ?      ? 
1 1 1   14   31    6 o   12.555   5.3110   12.555   5.3110  ?   ?       ?      ? 
1 1 1   14   31    7 o   12.868   5.2832   12.868   5.2832  ?   ?       ?      ? 
1 1 1   14   31    8 o   14.858   5.6115   14.858   5.6115  ?   ?       ?      ? 
1 1 1   14   31    9 o   15.894   4.9776   15.894   4.9776  ?   ?       ?      ? 
1 1 1   14   31   10 o   16.421   5.9262   16.421   5.9262  ?   ?       ?      ? 
1 1 1   14   31   11 f   20.323   6.3784   20.323   6.3784  ?   ?       ?      ? 
1 1 1   14   31   12 o   16.889   5.2645   16.889   5.2645  ?   ?       ?      ? 
1 1 1   14   31   13 o   16.879   4.1227   20.320   6.1358   13.438   5.5080 6.882176 8.245417 
1 1 1   14   31   14 o   15.849   4.0777   13.466   5.3140   18.232   6.1864 -4.765491 8.155347 
1 1 1   14   31   15 o   18.920   4.3457   21.610   6.1616   16.231   6.1298 5.379139 8.691316 
1 1 1   14   31   16 o   13.127   3.8265   14.712   5.5402   11.541   5.2796 3.170795 7.652961 
1 1 1   14   31   17 o   25.328   4.3047   19.559   6.9543   31.097   5.0753 -11.53711 8.609370 
1 1 1   14   31   18 o   29.682   4.0246   32.875   4.5946   26.488   6.6089 6.387611 8.049161 
1 1 1   14   31   19 o   24.895   4.5887   22.210   6.5333   27.579   6.4451 -5.369246 9.177334 
1 1 1   14   31   20 f   24.508   4.8306   22.549   6.4042   26.466   7.2336 -3.916653 9.661143 
1 1 1   14   32    4 o   18.770   6.1439   18.770   6.1439  ?   ?       ?      ? 
1 1 1   14   32    5 o   13.634   5.7915   13.634   5.7915  ?   ?       ?      ? 
1 1 1   14   32    6 o   19.114   5.3754   19.114   5.3754  ?   ?       ?      ? 
1 1 1   14   32    7 o   11.703   4.7318   11.703   4.7318  ?   ?       ?      ? 
1 1 1   14   32    8 o   14.864   5.6319   14.864   5.6319  ?   ?       ?      ? 
1 1 1   14   32    9 o   10.904   4.9549   10.904   4.9549  ?   ?       ?      ? 
1 1 1   14   32   10 o   27.928   3.7084   27.928   3.7084  ?   ?       ?      ? 
1 1 1   14   32   11 o   19.116   6.1312   19.116   6.1312  ?   ?       ?      ? 
1 1 1   14   32   12 o   19.606   6.3419   19.606   6.3419  ?   ?       ?      ? 
1 1 1   14   32   13 o   10.854   5.0223   10.854   5.0223  ?   ?       ?      ? 
1 1 1   14   32   14 o   19.196   4.4014   22.365   6.4695   16.028   5.9696 6.336679 8.802875 
1 1 1   14   32   15 o   12.531   3.9224   13.481   5.8038   11.582   5.2780 1.899241 7.844810 
1 1 1   14   32   16 o   15.917   4.2047   14.540   5.5028   17.294   6.3591 -2.754267 8.409486 
1 1 1   15  -18    0 o   18.221   4.8997   22.202   7.5271   14.240   6.2746 7.962205 9.799340 
1 1 1   15  -18    1 o   20.130   4.6384   22.487   6.0507   17.773   7.0319 4.714317 9.276798 
1 1 1   15  -18    2 o   18.668   5.4733   15.531   6.7746   21.804   8.5983 -6.272450 10.94651 
1 1 1   15  -18    3 o   18.493   5.0748   15.890   6.9118   21.097   7.4325 -5.206600 10.14965 
1 1 1   15  -17    0 o   24.415   5.1149   28.004   7.3309   20.826   7.1348 7.177622 10.22974 
1 1 1   15  -17    1 o   16.429   4.7871   17.248   7.1014   15.609   6.4216 1.638824 9.574261 
1 1 1   15  -17    2 o   17.055   5.2496   13.338   6.1656   20.772   8.4981 -7.434346 10.49911 
1 1 1   15  -17    3 o   15.036   4.5929   13.852   6.3186   16.220   6.6675 -2.367723 9.185895 
1 1 1   15  -17    4 o   12.813   3.9755   13.090   5.3683   12.536   5.8652 0.5534687 7.951062 
1 1 1   15  -17    5 o   13.260   4.3739   11.605   5.1259   14.915   7.0886 -3.309879 8.747745 
1 1 1   15  -17    6 o   11.185   3.7068   8.8351   4.2640   13.535   6.0647 -4.699536 7.413680 
1 1 1   15  -16    0 o   25.218   4.2616   24.295   5.6066   26.141   6.4195 -1.845892 8.523125 
1 1 1   15  -16    1 o   31.284   5.4400   32.139   6.8008   30.428   8.4926 1.710802 10.88008 
1 1 1   15  -16    2 o   17.509   5.0016   21.059   7.4625   13.960   6.6616 7.099440 10.00324 
1 1 1   15  -16    3 o   17.333   4.4325   18.629   5.8913   16.037   6.6243 2.592070 8.865001 
1 1 1   15  -16    4 o   19.800   5.6353   17.791   7.2272   21.810   8.6483 -4.019325 11.27054 
1 1 1   15  -16    5 o   19.129   5.5214   19.935   7.5269   18.323   8.0803 1.611885 11.04288 
1 1 1   15  -16    6 o   24.592   5.5200   25.351   7.7678   23.833   7.8450 1.518305 11.04009 
1 1 1   15  -16    7 o   19.359   5.2615   20.366   7.6567   18.353   7.2185 2.012291 10.52294 
1 1 1   15  -16    8 o   18.996   5.6471   18.838   7.4927   19.155   8.4510 -0.3177071 11.29424 
1 1 1   15  -16    9 o   15.106   4.7864   12.947   6.0734   17.265   7.3994 -4.317861 9.572702 
1 1 1   15  -15    0 o   34.524   3.1644   35.980   4.0058   33.068   4.8998 2.911739 6.328834 
1 1 1   15  -15    1 o   67.600   4.0457   68.713   5.1897   66.487   6.2080 2.225235 8.091496 
1 1 1   15  -15    2 o   64.805   2.7390   63.920   3.4832   65.690   4.2279 -1.769745 5.477899 
1 1 1   15  -15    3 o   16.651   4.7695   18.404   7.1940   14.899   6.2641 3.505141 9.539034 
1 1 1   15  -15    4 o   30.008   5.7826   32.316   6.8235   27.701   9.3378 4.615700 11.56525 
1 1 1   15  -15    5 o   19.036   4.9867   17.642   7.1711   20.430   6.9312 -2.788315 9.973315 
1 1 1   15  -15    6 o   22.395   4.7858   21.298   5.7310   23.491   7.6663 -2.192863 9.571656 
1 1 1   15  -15    7 o   15.358   4.8414   12.051   5.1973   18.665   8.1698 -6.614014 9.682840 
1 1 1   15  -15    8 o   16.121   4.3583   17.467   5.8005   14.774   6.5063 2.693084 8.716559 
1 1 1   15  -15    9 o   22.759   4.3896   28.824   5.2171   16.694   7.0609 12.12969 8.779192 
1 1 1   15  -15   10 o   16.229   4.8282   15.810   5.8481   16.649   7.6841 -0.8393831 9.656350 
1 1 1   15  -15   11 o   13.299   4.3578   11.456   5.5854   15.141   6.6907 -3.684465 8.715644 
1 1 1   15  -14    0 o   18.801   4.1736   20.548   5.4461   17.054   6.3259 3.493341 8.347258 
1 1 1   15  -14    1 o   38.137   4.5740   35.214   6.2765   41.059   6.6551 -5.845112 9.147966 
1 1 1   15  -14    2 o   16.326   4.7360   16.125   6.7657   16.527   6.6289 -0.4021320 9.471918 
1 1 1   15  -14    3 o   16.466   5.0638   13.642   6.2146   19.290   7.9966 -5.647445 10.12754 
1 1 1   15  -14    4 o   49.084   2.9800   52.362   3.1512   45.806   5.0589 6.556782 5.960039 
1 1 1   15  -14    5 o   13.468   4.3125   12.958   6.0276   13.979   6.1692 -1.020682 8.625037 
1 1 1   15  -14    6 o   31.659   5.6148   31.187   6.8062   32.131   8.9318 -0.9441853 11.22951 
1 1 1   15  -14    7 o   46.836   4.0226   48.549   5.2978   45.123   6.0547 3.425842 8.045273 
1 1 1   15  -14    8 o   15.313   4.9615   12.683   5.9729   17.943   7.9239 -5.260019 9.922905 
1 1 1   15  -14    9 o   23.253   5.4464   24.935   7.7072   21.571   7.6975 3.363272 10.89278 
1 1 1   15  -14   10 o   20.256   5.2701   22.316   7.6048   18.196   7.2980 4.119633 10.54013 
1 1 1   15  -14   11 o   15.535   4.8043   14.947   6.6583   16.123   6.9277 -1.176696 9.608661 
1 1 1   15  -14   12 o   13.817   4.2949   12.331   5.3817   15.302   6.6949 -2.970766 8.589787 
1 1 1   15  -14   13 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15  -13    0 f   34.172   4.9642   31.852   7.0093   36.492   7.0315 -4.639202 9.928316 
1 1 1   15  -13    1 o   18.811   3.6833   23.920   4.5815   13.702   5.7686 10.21824 7.366602 
1 1 1   15  -13    2 o   22.420   5.4910   19.911   7.1546   24.929   8.3317 -5.017303 10.98205 
1 1 1   15  -13    3 o   37.868   2.9362   37.768   3.3969   37.968   4.7902 -0.1998100 5.872452 
1 1 1   15  -13    4 o   23.094   4.8379   22.054   7.3124   24.134   6.3363 -2.079266 9.675731 
1 1 1   15  -13    5 o   17.425   5.2238   16.331   6.7782   18.519   7.9505 -2.187840 10.44770 
1 1 1   15  -13    6 f   32.723   3.5539   29.070   4.2138   36.376   5.7240 -7.305294 7.107745 
1 1 1   15  -13    7 o   15.946   4.8950   11.416   4.9878   20.477   8.4241 -9.060939 9.790014 
1 1 1   15  -13    8 o   30.684   4.2687   27.451   5.3663   33.917   6.6400 -6.466143 8.537384 
1 1 1   15  -13    9 o   24.370   4.5037   26.550   5.2559   22.191   7.3150 4.358980 9.007476 
1 1 1   15  -13   10 f   19.558   5.0518   20.330   5.9156   18.786   8.1908 1.543209 10.10365 
1 1 1   15  -13   11 o   13.481   4.2253   11.711   5.2039   15.251   6.6583 -3.539220 8.450697 
1 1 1   15  -13   12 o   13.902   4.2920   12.441   5.4439   15.362   6.6369 -2.921043 8.583994 
1 1 1   15  -13   13 o   19.041   5.7340   18.678   7.7131   19.404   8.4867 -0.7258720 11.46807 
1 1 1   15  -13   14 o   15.026   4.7922   14.768   6.7805   15.283   6.7739 -0.5143433 9.584356 
1 1 1   15  -12    0 o   24.628   4.0465   23.270   6.3602   25.986   5.0044 -2.715221 8.092941 
1 1 1   15  -12    1 o   45.165   2.2841   45.241   3.3144   45.089   3.1438 0.1516266 4.568241 
1 1 1   15  -12    2 o   38.662   2.8884   38.256   3.4214   39.068   4.6546 -0.8115005 5.776783 
1 1 1   15  -12    3 o   17.536   4.6337   20.897   7.1541   14.176   5.8911 6.720988 9.267424 
1 1 1   15  -12    4 o   20.953   5.0944   19.484   7.1166   22.421   7.2914 -2.937490 10.18879 
1 1 1   15  -12    5 o   54.106   3.3485   55.574   5.0719   52.638   4.3732 2.935635 6.696946 
1 1 1   15  -12    6 o   22.276   5.6958   20.196   7.1981   24.357   8.8292 -4.161024 11.39160 
1 1 1   15  -12    7 o   27.525   4.9807   32.280   6.5818   22.770   7.4774 9.509607 9.961452 
1 1 1   15  -12    8 o   58.983   4.7218   61.802   5.8395   56.163   7.4216 5.638542 9.443550 
1 1 1   15  -12    9 o   16.974   4.5367   13.262   5.5040   20.685   7.2133 -7.423568 9.073393 
1 1 1   15  -12   10 f   29.506   5.0321   33.787   6.6539   25.226   7.5509 8.560410 10.06429 
1 1 1   15  -12   11 o   23.167   5.9624   23.704   8.0144   22.631   8.8300 1.073811 11.92476 
1 1 1   15  -12   12 o   38.468   4.7544   39.217   6.3982   37.719   7.0342 1.498207 9.508793 
1 1 1   15  -12   13 o   26.455   5.6104   29.126   7.8958   23.783   7.9728 5.343746 11.22088 
1 1 1   15  -12   14 o   20.791   4.9164   24.245   6.3533   17.337   7.5047 6.907309 9.832828 
1 1 1   15  -12   15 o   13.344   4.4752   14.125   6.6133   12.564   6.0311 1.560720 8.950422 
1 1 1   15  -12   16 o   16.343   5.1764   16.801   7.3789   15.885   7.2617 0.9162445 10.35275 
1 1 1   15  -11    0 o   33.576   3.4804   28.952   5.7714   38.200   3.8916 -9.247782 6.960828 
1 1 1   15  -11    1 o   28.231   3.3352   28.957   4.0025   27.504   5.3360 1.453680 6.670303 
1 1 1   15  -11    2 o   33.279   2.8907   33.692   3.6692   32.866   4.4678 0.8263359 5.781420 
1 1 1   15  -11    3 o   21.986   4.0196   21.416   5.3104   22.555   6.0356 -1.139643 8.039257 
1 1 1   15  -11    4 o   39.938   2.9426   45.584   3.3417   34.292   4.8445 11.29224 5.885262 
1 1 1   15  -11    5 o   38.782   3.7370   34.575   6.3243   42.989   3.9830 -8.414150 7.474014 
1 1 1   15  -11    6 o   60.972   2.8977   62.801   3.6093   59.143   4.5344 3.658115 5.795485 
1 1 1   15  -11    7 o   17.991   5.2904   14.955   6.5407   21.027   8.3170 -6.071890 10.58084 
1 1 1   15  -11    8 o   39.276   3.6985   38.979   5.5680   39.572   4.8695 -0.5925140 7.396941 
1 1 1   15  -11    9 o   36.198   5.1700   38.507   5.9587   33.889   8.4505 4.618336 10.34006 
1 1 1   15  -11   10 o   45.294   3.8000   41.685   5.9003   48.903   4.7902 -7.217663 7.599958 
1 1 1   15  -11   11 o   20.062   5.2422   22.559   7.9540   17.564   6.8307 4.994995 10.48450 
1 1 1   15  -11   12 o   50.762   4.8821   53.242   5.7643   48.282   7.8813 4.959538 9.764270 
1 1 1   15  -11   13 o   43.450   3.3690   42.294   4.0776   44.607   5.3641 -2.313053 6.737936 
1 1 1   15  -11   14 o   15.726   4.9878   15.504   6.9769   15.947   7.1300 -0.4432535 9.975683 
1 1 1   15  -11   15 o   13.530   4.4943   13.112   6.2711   13.948   6.4396 -0.8360128 8.988627 
1 1 1   15  -11   16 o   21.013   5.0688   19.482   6.1703   22.545   8.0435 -3.062441 10.13759 
1 1 1   15  -11   17 o   16.653   5.1960   15.410   7.0360   17.895   7.6477 -2.484743 10.39192 
1 1 1   15  -10    0 o   18.146   4.6364   18.648   6.4907   17.644   6.6224 1.004065 9.272808 
1 1 1   15  -10    1 o   48.877   2.2678   48.424   3.0824   49.330   3.3271 -0.9064255 4.535518 
1 1 1   15  -10    2 o   56.388   2.5291   60.069   3.1906   52.706   3.9251 7.363087 5.058278 
1 1 1   15  -10    3 o   66.214   2.5965   66.334   3.4667   66.095   3.8665 0.2389755 5.193055 
1 1 1   15  -10    4 o   17.922   4.1182   16.724   5.4857   19.121   6.1438 -2.396469 8.236440 
1 1 1   15  -10    5 o   76.866   2.9025   78.980   3.8880   74.752   4.3106 4.228073 5.804996 
1 1 1   15  -10    6 o   73.121   2.9812   71.472   3.8880   74.770   4.5202 -3.297394 5.962306 
1 1 1   15  -10    7 o   21.306   4.2959   24.556   5.1525   18.056   6.8753 6.499804 8.591782 
1 1 1   15  -10    8 o   58.124   3.2842   60.483   4.9389   55.764   4.3301 4.719563 6.568317 
1 1 1   15  -10    9 o   21.830   5.0691   24.635   7.6300   19.025   6.6758 5.610802 10.13822 
1 1 1   15  -10   10 o   29.914   5.8491   31.633   7.3497   28.195   9.1012 3.438240 11.69829 
1 1 1   15  -10   11 o   24.334   5.3424   23.569   7.9735   25.099   7.1126 -1.530169 10.68486 
1 1 1   15  -10   12 o   72.469   3.6350   87.101   3.7779   57.838   6.2113 29.26258 7.270000 
1 1 1   15  -10   13 f   48.284   4.6221   50.332   3.7893   46.237   8.4319 4.094543 9.244250 
1 1 1   15  -10   14 f   28.475   5.5164   28.310   7.9868   28.641   7.6115 -0.3313065 11.03283 
1 1 1   15  -10   15 o   26.477   5.7811   25.823   8.3070   27.132   8.0421 -1.308689 11.56210 
1 1 1   15  -10   16 o   17.464   4.7842   19.029   6.4411   15.899   7.0757 3.129586 9.568329 
1 1 1   15  -10   17 o   33.075   6.1698   30.824   8.6825   35.326   8.7680 -4.502501 12.33953 
1 1 1   15  -10   18 o   18.301   5.0283   17.413   6.5869   19.188   7.5992 -1.775282 10.05658 
1 1 1   15  -10   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -9    0 o   34.436   3.5530   35.036   4.8589   33.835   5.1854 1.201118 7.106080 
1 1 1   15   -9    1 o   41.394   2.5258   39.841   3.3437   42.946   3.7865 -3.105694 5.051592 
1 1 1   15   -9    2 o   36.223   2.7423   33.825   3.7767   38.621   3.9772 -4.795429 5.484680 
1 1 1   15   -9    3 o   22.054   3.8124   21.053   5.1171   23.055   5.6526 -2.001997 7.624739 
1 1 1   15   -9    4 o   71.705   2.6197   70.345   3.6607   73.065   3.7485 -2.719612 5.239453 
1 1 1   15   -9    5 o   26.729   3.6525   34.137   3.7901   19.321   6.2448 14.81603 7.304956 
1 1 1   15   -9    6 o   57.393   2.6393   55.563   3.2436   59.223   4.1646 -3.659546 5.278701 
1 1 1   15   -9    7 o   14.406   4.0731   13.216   5.3398   15.597   6.1520 -2.381653 8.146148 
1 1 1   15   -9    8 o   43.856   2.8620   45.124   3.5473   42.588   4.4924 2.535938 5.724024 
1 1 1   15   -9    9 o   63.656   3.0388   62.460   4.5673   64.851   4.0096 -2.391312 6.077619 
1 1 1   15   -9   10 o   73.537   4.5880   75.965   6.2224   71.109   6.7438 4.856636 9.175914 
1 1 1   15   -9   11 o   33.770   3.4474   31.955   4.4404   35.585   5.2746 -3.629753 6.894830 
1 1 1   15   -9   12 o   33.937   4.2787   39.192   4.1292   28.681   7.4953 10.51088 8.557445 
1 1 1   15   -9   13 o   29.702   5.2098   31.135   4.6449   28.268   9.3270 2.866791 10.41960 
1 1 1   15   -9   14 o   43.982   4.2128   45.111   6.1187   42.852   5.7925 2.259403 8.425654 
1 1 1   15   -9   15 o   39.031   3.9129   41.363   4.0997   36.699   6.6659 4.663830 7.825716 
1 1 1   15   -9   16 o   25.429   4.7475   28.789   5.4205   22.069   7.7958 6.720142 9.495045 
1 1 1   15   -9   17 o   46.373   5.0085   44.444   7.1177   48.302   7.0485 -3.857899 10.01709 
1 1 1   15   -9   18 o   39.181   4.7161   40.440   4.6525   37.923   8.2050 2.517441 9.432269 
1 1 1   15   -9   19 o   14.547   6.8614   14.547   6.8614  ?   ?       ?      ? 
1 1 1   15   -9   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -8    0 o   31.993   3.1337   33.846   3.1242   30.139   5.4332 3.707041 6.267351 
1 1 1   15   -8    1 o  109.913   3.8667  107.008   6.0607  112.819   4.8036 -5.811111 7.733477 
1 1 1   15   -8    2 o   47.351   2.4368   47.540   3.1564   47.162   3.7133 0.3780327 4.873559 
1 1 1   15   -8    3 o   32.161   2.9443   30.852   4.0646   33.469   4.2610 -2.616423 5.888677 
1 1 1   15   -8    4 o   28.479   3.3343   30.478   4.1934   26.481   5.1850 3.996546 6.668504 
1 1 1   15   -8    5 f   48.381   2.6309   54.254   3.1037   42.507   4.2489 11.74777 5.261776 
1 1 1   15   -8    6 o   67.668   2.7549   65.395   3.6007   69.940   4.1705 -4.544884 5.509831 
1 1 1   15   -8    7 o   23.623   4.0325   24.342   5.4129   22.903   5.9787 1.439060 8.065006 
1 1 1   15   -8    8 o   50.182   3.0399   47.881   4.4455   52.483   4.1475 -4.602863 6.079841 
1 1 1   15   -8    9 o   53.099   2.9036   50.901   3.9975   55.298   4.2125 -4.396938 5.807294 
1 1 1   15   -8   10 o   16.792   4.8948   15.838   5.9548   17.746   7.7701 -1.907672 9.789506 
1 1 1   15   -8   11 f   15.947   4.4507   15.319   5.9036   16.575   6.6621 -1.256202 8.901452 
1 1 1   15   -8   12 o   26.770   4.5108   27.556   5.1476   25.983   7.4090 1.573551 9.021659 
1 1 1   15   -8   13 o   17.629   5.1836   15.053   5.9769   20.204   8.4709 -5.150542 10.36725 
1 1 1   15   -8   14 o   27.079   5.5539   27.294   8.0250   26.865   7.6802 0.4283772 11.10789 
1 1 1   15   -8   15 o   33.971   3.8076   33.256   4.3470   34.687   6.2525 -1.430637 7.615134 
1 1 1   15   -8   16 o   22.340   5.0872   21.570   6.3235   23.111   7.9708 -1.541544 10.17447 
1 1 1   15   -8   17 o   21.344   6.1312   20.492   8.1404   22.197   9.1705 -1.704943 12.26230 
1 1 1   15   -8   18 o   15.869   4.6712   16.046   6.1866   15.693   7.0004 0.3533068 9.342376 
1 1 1   15   -8   19 o   18.232   5.0498   15.027   6.1443   21.437   8.0155 -6.410578 10.09958 
1 1 1   15   -8   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -8   21 o   13.621   4.3290   12.371   5.3760   14.871   6.7866 -2.500820 8.657920 
1 1 1   15   -7    0 o  134.415   5.2394  140.959   7.3499  127.871   7.4688 13.08791 10.47878 
1 1 1   15   -7    1 o  114.836   3.6321  114.675   5.4322  114.996   4.8230 -0.3202286 7.264288 
1 1 1   15   -7    2 o   39.005   2.6023   37.140   3.5743   40.871   3.7831 -3.730759 5.204549 
1 1 1   15   -7    3 o   45.972   2.4601   47.009   3.1283   44.935   3.7977 2.073521 4.920199 
1 1 1   15   -7    4 o   65.802   2.5019   64.543   3.4984   67.060   3.5777 -2.516457 5.003880 
1 1 1   15   -7    5 o   75.864   3.3057   99.182   4.4466   52.546   4.8927 46.63619 6.611462 
1 1 1   15   -7    6 o  131.866   4.5722  129.818   6.2941  133.913   6.6337 -4.095184 9.144488 
1 1 1   15   -7    7 o   37.149   3.6808   49.576   3.4003   24.722   6.5292 24.85334 7.361565 
1 1 1   15   -7    8 o   87.942   3.5124   86.794   4.9495   89.090   4.9850 -2.295189 7.024818 
1 1 1   15   -7    9 o  108.566   3.9629  116.851   5.1744  100.281   6.0037 16.57059 7.925888 
1 1 1   15   -7   10 o   73.108   3.3912   73.428   4.0316   72.788   5.4540 0.6395264 6.782315 
1 1 1   15   -7   11 o   46.377   2.8682   46.400   3.6112   46.355   4.4571 0.4526138E-01 5.736442 
1 1 1   15   -7   12 o   44.165   3.4406   51.360   3.5707   36.971   5.8823 14.38968 6.881245 
1 1 1   15   -7   13 o   14.205   4.1761   16.026   6.0592   12.384   5.7486 3.642144 8.352271 
1 1 1   15   -7   14 o   22.136   5.4790   20.649   7.9441   23.622   7.5479 -2.973211 10.95807 
1 1 1   15   -7   15 o   29.047   5.2996   27.664   8.1769   30.429   6.7440 -2.764135 10.59917 
1 1 1   15   -7   16 o   15.024   4.4297   15.477   5.9676   14.571   6.5480 0.9056473 8.859322 
1 1 1   15   -7   17 o   23.220   5.7232   22.010   8.2649   24.430   7.9191 -2.419657 11.44645 
1 1 1   15   -7   18 o   19.626   4.9606   16.235   6.2365   23.017   7.7160 -6.781982 9.921169 
1 1 1   15   -7   19 o   30.467   4.8838   34.670   4.7716   26.264   8.5227 8.406771 9.767523 
1 1 1   15   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -7   21 o   17.228   7.5170  ?   ?    17.228   7.5170      ?      ? 
1 1 1   15   -7   22 o   19.544   4.3398   25.564   5.8720   13.525   6.3918 12.03939 8.679598 
1 1 1   15   -6    0 o   32.828   3.4034   29.663   5.3470   35.993   4.2121 -6.330408 6.806792 
1 1 1   15   -6    1 o   24.104   3.6516   29.240   5.5088   18.968   4.7949 10.27212 7.303251 
1 1 1   15   -6    2 o   92.024   2.8250   90.991   3.8990   93.057   4.0891 -2.065331 5.650052 
1 1 1   15   -6    3 o   56.826   2.4282   59.261   3.0410   54.391   3.7864 4.869556 4.856421 
1 1 1   15   -6    4 o   67.452   2.5541   67.509   3.5132   67.395   3.7082 0.1144409 5.108136 
1 1 1   15   -6    5 o   88.272   3.2391   87.077   4.6491   89.467   4.5115 -2.389656 6.478257 
1 1 1   15   -6    6 o   26.257   3.5922   32.835   4.0665   19.678   5.9227 13.15698 7.184308 
1 1 1   15   -6    7 o   30.712   3.1642   28.114   4.5308   33.310   4.4181 -5.196852 6.328324 
1 1 1   15   -6    8 o   46.525   2.7431   47.904   3.6374   45.146   4.1071 2.758137 5.486271 
1 1 1   15   -6    9 o   47.777   2.7247   53.235   3.5414   42.319   4.1417 10.91652 5.449324 
1 1 1   15   -6   10 o   15.580   4.3531   16.633   6.1960   14.527   6.1163 2.106213 8.706297 
1 1 1   15   -6   11 o   40.770   3.4238   44.035   3.8195   37.505   5.6834 6.530270 6.847608 
1 1 1   15   -6   12 o   63.254   2.9433   61.893   3.6327   64.616   4.6320 -2.723019 5.886573 
1 1 1   15   -6   13 o   56.162   3.2791   54.115   4.3782   58.209   4.8828 -4.094482 6.558247 
1 1 1   15   -6   14 o   55.507   3.5381   56.782   5.3673   54.232   4.6114 2.550503 7.076211 
1 1 1   15   -6   15 o   31.770   5.1182   42.793   6.5093   20.747   7.9000 22.04656 10.23630 
1 1 1   15   -6   16 o   40.608   3.6592   39.602   4.1853   41.613   6.0036 -2.011047 7.318470 
1 1 1   15   -6   17 o   33.078   5.2325   33.502   7.9911   32.653   6.7572 0.8493614 10.46509 
1 1 1   15   -6   18 o   69.711   3.8798   68.963   4.1957   70.459   6.5274 -1.495499 7.759548 
1 1 1   15   -6   19 o   32.799   5.4843   36.368   7.7595   29.230   7.7524 7.137924 10.96854 
1 1 1   15   -6   20 o   21.810   8.4245   21.810   8.4245  ?   ?       ?      ? 
1 1 1   15   -6   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -6   22 o   28.166   5.3764   30.294   6.7220   26.038   8.3928 4.256590 10.75288 
1 1 1   15   -6   23 o   36.647   6.4684   38.773   9.6611   34.521   8.6037 4.251289 12.93683 
1 1 1   15   -5    0 o   27.805   2.2452   28.042   2.8779   27.567   3.4469 0.4744625 4.490346 
1 1 1   15   -5    1 o   24.714   4.2694   26.647   5.8050   22.780   6.2620 3.867579 8.538742 
1 1 1   15   -5    2 o   47.383   2.2720   52.549   2.8865   42.217   3.5095 10.33219 4.544073 
1 1 1   15   -5    3 o  160.432   4.5199  160.876   6.4695  159.988   6.3138 0.8880768 9.039881 
1 1 1   15   -5    4 o   90.523   3.1745   89.417   4.3306   91.628   4.6428 -2.211510 6.348963 
1 1 1   15   -5    5 o   41.847   2.4530   41.570   3.4643   42.123   3.4738 -0.5531349 4.906030 
1 1 1   15   -5    6 o   18.346   4.1523   18.708   5.9663   17.984   5.7765 0.7241631 8.304541 
1 1 1   15   -5    7 f   58.970   2.4787   61.713   3.3430   56.227   3.6605 5.485680 4.957342 
1 1 1   15   -5    8 o   62.269   2.4709   64.823   3.5333   59.714   3.4552 5.108921 4.941895 
1 1 1   15   -5    9 o   13.569   4.0733   12.550   5.5500   14.589   5.9637 -2.038190 8.146674 
1 1 1   15   -5   10 f   16.573   4.1729   21.235   6.3106   11.911   5.4615 9.324315 8.345798 
1 1 1   15   -5   11 f   66.600   2.9636   64.814   3.5519   68.387   4.7452 -3.573143 5.927246 
1 1 1   15   -5   12 o   32.934   3.5477   32.141   4.6638   33.727   5.3472 -1.585968 7.095306 
1 1 1   15   -5   13 o   61.838   3.1097   65.436   3.9102   58.240   4.8365 7.195457 6.219468 
1 1 1   15   -5   14 o   24.621   5.2000   26.654   5.3754   22.589   8.9030 4.064823 10.39992 
1 1 1   15   -5   15 o   32.206   4.6765   30.628   7.6621   33.784   5.3640 -3.155991 9.353090 
1 1 1   15   -5   16 o   28.279   4.4649   23.969   6.1936   32.589   6.4328 -8.619757 8.929819 
1 1 1   15   -5   17 o   22.550   5.6314   22.069   8.2255   23.031   7.6935 -0.9625664 11.26272 
1 1 1   15   -5   18 o   74.513   3.4112   83.833   3.8855   65.194   5.6079 18.63882 6.822478 
1 1 1   15   -5   19 o   35.103   4.8342   52.164   6.0316   18.041   7.5564 34.12331 9.668429 
1 1 1   15   -5   20 o   21.217   6.1032   21.857   8.3148   20.577   8.9366 1.280111 12.20647 
1 1 1   15   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -5   22 o   17.175   4.7448   16.595   6.1441   17.755   7.2320 -1.160189 9.489549 
1 1 1   15   -5   23 o   18.656   5.4876   20.726   8.4553   16.585   6.9973 4.141283 10.97515 
1 1 1   15   -5   24 o   16.876   5.2809   20.610   8.5398   13.142   6.2147 7.467265 10.56177 
1 1 1   15   -4    0 o   40.162   2.2753   38.389   2.6131   41.935   3.7256 -3.546131 4.550677 
1 1 1   15   -4    1 f   78.052   3.3797   87.235   5.2076   68.869   4.3094 18.36611 6.759399 
1 1 1   15   -4    2 o   90.302   2.8208   88.612   4.2269   91.991   3.7364 -3.379417 5.641512 
1 1 1   15   -4    3 o  149.493   5.0730  147.890   6.9617  151.096   7.3807 -3.205856 10.14591 
1 1 1   15   -4    4 o  108.613   3.5754  117.445   5.1343   99.781   4.9771 17.66363 7.150699 
1 1 1   15   -4    5 o   89.000   2.9402   88.622   4.2821   89.379   4.0301 -0.7561798 5.880335 
1 1 1   15   -4    6 o   21.744   3.4133   28.188   3.9342   15.300   5.5790 12.88722 6.826690 
1 1 1   15   -4    7 o  118.990   5.7181  118.990   5.7181  ?   ?       ?      ? 
1 1 1   15   -4    8 o  109.481   4.6899  111.413   7.0728  107.550   6.1610 3.863129 9.379897 
1 1 1   15   -4    9 o   80.736   3.3355   80.235   4.7510   81.236   4.6829 -1.001122 6.670955 
1 1 1   15   -4   10 o   91.804   3.8212   89.093   5.8108   94.515   4.9641 -5.421783 7.642471 
1 1 1   15   -4   11 f  128.483   5.0616  141.651   6.7280  115.315   7.5639 26.33561 10.12319 
1 1 1   15   -4   12 o   46.820   2.5819   44.999   4.0025   48.642   3.2626 -3.642841 5.163746 
1 1 1   15   -4   13 o   72.803   3.1394   72.781   3.6514   72.824   5.1079 -0.4278564E-01 6.278795 
1 1 1   15   -4   14 o   51.459   2.8246   50.125   3.7404   52.794   4.2334 -2.668507 5.649129 
1 1 1   15   -4   15 o   17.340   4.3498   11.960   5.2920   22.721   6.9049 -10.76151 8.699615 
1 1 1   15   -4   16 o   18.446   5.2941   20.032   7.8439   16.860   7.1120 3.171995 10.58810 
1 1 1   15   -4   17 o   23.891   5.6340   21.880   6.2440   25.902   9.3799 -4.021360 11.26807 
1 1 1   15   -4   18 f   40.334   3.9234   40.582   5.0502   40.086   6.0058 0.4956627 7.846895 
1 1 1   15   -4   19 o   55.517   3.9907   53.795   6.0965   57.239   5.1511 -3.444427 7.981358 
1 1 1   15   -4   20 o   16.776   4.5108   18.729   6.2845   14.824   6.4726 3.904788 9.021626 
1 1 1   15   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -4   22 o   24.649   7.9407  ?   ?    24.649   7.9407      ?      ? 
1 1 1   15   -4   23 f   17.870   5.3696   21.056   8.4668   14.684   6.6062 6.371977 10.73917 
1 1 1   15   -4   24 o   21.438   6.0398   22.205   8.8779   20.671   8.1913 1.534033 12.07951 
1 1 1   15   -4   25 o   20.531   5.7943   17.932   7.9628   23.130   8.4195 -5.197725 11.58855 
1 1 1   15   -3    0 o   91.519   3.0765   91.666   3.6652   91.371   4.9422 0.2948151 6.152973 
1 1 1   15   -3    1 o   83.239   3.0118   89.221   4.5829   77.258   3.9090 11.96301 6.023587 
1 1 1   15   -3    2 o   27.701   2.0363   27.725   2.6470   27.678   3.0950 0.4657936E-01 4.072508 
1 1 1   15   -3    3 o  199.534   6.9932  202.374   9.7618  196.694   10.016 5.680008 13.98642 
1 1 1   15   -3    4 o  152.152   4.6008  160.702   6.2665  143.601   6.7381 17.10184 9.201698 
1 1 1   15   -3    5 o  151.650   4.8770  152.591   7.4371  150.710   6.3111 1.880920 9.754040 
1 1 1   15   -3    6 o   76.328   2.8563   79.866   3.7991   72.791   4.2663 7.075424 5.712656 
1 1 1   15   -3    7 o  107.148   3.7997  108.176   5.3973  106.121   5.3497 2.055145 7.599329 
1 1 1   15   -3    8 o   85.317   3.0648   81.834   4.3454   88.800   4.3230 -6.966103 6.129530 
1 1 1   15   -3    9 o   64.197   3.8282   89.165   3.9856   39.229   6.5372 49.93522 7.656334 
1 1 1   15   -3   10 o   51.713   2.7613   49.489   3.6453   53.936   4.1486 -4.447407 5.522612 
1 1 1   15   -3   11 o  140.161   4.7477  137.613   6.6285  142.709   6.7990 -5.096588 9.495456 
1 1 1   15   -3   12 o  151.964   5.4743  159.939   7.5819  143.989   7.8985 15.95055 10.94856 
1 1 1   15   -3   13 o   58.825   4.0379   81.360   4.7623   36.290   6.5221 45.07016 8.075743 
1 1 1   15   -3   14 o   78.563   3.2048   78.949   3.7247   78.176   5.2162 0.7731171 6.409509 
1 1 1   15   -3   15 o   90.457   3.6174   89.933   4.6673   90.981   5.5280 -1.048027 7.234811 
1 1 1   15   -3   16 f   40.682   3.3025   38.185   4.6082   43.179   4.7320 -4.994316 6.605096 
1 1 1   15   -3   17 o   42.304   3.3360   43.515   3.8871   41.094   5.4227 2.421402 6.671972 
1 1 1   15   -3   18 o   37.162   4.7438   36.000   7.5734   38.324   5.7148 -2.324566 9.487692 
1 1 1   15   -3   19 o   56.498   3.0399   58.694   3.7248   54.302   4.8052 4.392170 6.079825 
1 1 1   15   -3   20 o   39.914   3.7970   42.395   4.3498   37.433   6.2248 4.962341 7.593980 
1 1 1   15   -3   21 o   31.109   8.2819   31.109   8.2819  ?   ?       ?      ? 
1 1 1   15   -3   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -3   23 o   19.738   5.4455   17.069   7.5706   22.407   7.8294 -5.338165 10.89096 
1 1 1   15   -3   24 o   20.261   5.4863   26.724   8.9114   13.797   6.4021 12.92718 10.97269 
1 1 1   15   -3   25 o   24.078   5.8725   30.713   9.0266   17.443   7.5143 13.27051 11.74499 
1 1 1   15   -3   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -2    0 o   33.067   2.4734   33.300   3.9101   32.833   3.0301 0.4670181 4.946723 
1 1 1   15   -2    1 o   42.177   2.2775   42.454   2.4164   41.900   3.8613 0.5538254 4.555091 
1 1 1   15   -2    2 o   91.896   3.5677  103.696   5.4271   80.096   4.6325 23.59972 7.135332 
1 1 1   15   -2    3 o   40.098   2.2909   40.296   3.1999   39.900   3.2793 0.3963699 4.581835 
1 1 1   15   -2    4 o   73.429   2.4949   75.069   3.7198   71.789   3.3257 3.280182 4.989758 
1 1 1   15   -2    5 o   20.254   3.5405   21.198   5.2849   19.310   4.7128 1.888096 7.081017 
1 1 1   15   -2    6 f   59.459   2.9344   75.539   3.7123   43.380   4.5456 32.15976 5.868858 
1 1 1   15   -2    7 o   70.155   2.4255   69.040   3.4494   71.270   3.4107 -2.229958 4.850911 
1 1 1   15   -2    8 o   83.250   2.6776   83.922   3.6642   82.578   3.9054 1.343819 5.355184 
1 1 1   15   -2    9 o   66.341   3.4959   91.101   4.0904   41.582   5.6703 49.51971 6.991713 
1 1 1   15   -2   10 o  171.534   6.9263  171.916   10.582  171.152   8.9396 0.7637329 13.85259 
1 1 1   15   -2   11 o  143.865   5.1057  141.155   7.4932  146.575   6.9371 -5.419571 10.21133 
1 1 1   15   -2   12 o  139.296   5.2627  138.927   7.4860  139.665   7.3988 -0.7378693 10.52536 
1 1 1   15   -2   13 o  122.591   4.1485  129.468   5.4605  115.715   6.2468 13.75335 8.296996 
1 1 1   15   -2   14 f   43.829   3.9175   60.232   3.3526   27.425   7.0816 32.80683 7.835091 
1 1 1   15   -2   15 o   35.172   3.5603   30.851   4.7789   39.492   5.2788 -8.641184 7.120636 
1 1 1   15   -2   16 o   55.602   2.8874   55.667   3.8256   55.538   4.3259 0.1289558 5.774775 
1 1 1   15   -2   17 o   58.294   3.6616   55.950   5.6472   60.639   4.6624 -4.689316 7.323134 
1 1 1   15   -2   18 o   77.212   3.2274   76.721   4.0467   77.703   5.0288 -0.9821625 6.454798 
1 1 1   15   -2   19 o   70.142   3.1354   69.699   4.2038   70.585   4.6530 -0.8859329 6.270765 
1 1 1   15   -2   20 o   86.692   4.6178   83.660   6.8552   89.724   6.1890 -6.063614 9.235629 
1 1 1   15   -2   21 o   38.937   4.6965   36.603   7.8765   41.271   5.1175 -4.668026 9.392965 
1 1 1   15   -2   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -2   23 o   14.966   4.5028   13.543   5.7707   16.389   6.9139 -2.845901 9.005697 
1 1 1   15   -2   24 o   16.223   4.6924   13.963   5.9070   18.483   7.2927 -4.519935 9.384894 
1 1 1   15   -2   25 o   19.070   5.1444   17.195   6.7530   20.944   7.7625 -3.749075 10.28877 
1 1 1   15   -2   26 o   14.360   4.6330   10.575   5.0238   18.146   7.7860 -7.570594 9.266057 
1 1 1   15   -2   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -1    0 o   46.121   2.2791   46.687   3.7839   45.554   2.5417 1.132690 4.558292 
1 1 1   15   -1    1 o  163.573   5.9397  162.779   9.0901  164.367   7.6479 -1.588089 11.87942 
1 1 1   15   -1    2 o  117.563   4.3876  117.006   7.3623  118.120   4.7750 -1.114555 8.775206 
1 1 1   15   -1    3 f   61.616   2.0710   62.101   3.0365   61.130   2.8171 0.9717636 4.142016 
1 1 1   15   -1    4 o   43.283   2.1056   42.183   3.0321   44.384   2.9222 -2.200520 4.211107 
1 1 1   15   -1    5 o   93.230   2.8671   90.568   4.4189   95.892   3.6543 -5.324326 5.734128 
1 1 1   15   -1    6 o   86.415   2.6614   86.689   3.9315   86.141   3.5882 0.5481796 5.322749 
1 1 1   15   -1    7 o  123.360   3.6940  122.233   5.5714  124.486   4.8520 -2.252563 7.387929 
1 1 1   15   -1    8 o   92.884   3.8811  120.991   4.5849   64.776   6.2633 56.21510 7.762119 
1 1 1   15   -1    9 f  150.832   5.0409  145.126   7.6554  156.538   6.5604 -11.41132 10.08186 
1 1 1   15   -1   10 o   69.329   2.6067   70.231   3.3664   68.427   3.9808 1.804070 5.213394 
1 1 1   15   -1   11 o   89.636   3.6021   88.648   5.3501   90.624   4.8247 -1.975769 7.204201 
1 1 1   15   -1   12 o   92.377   3.3179   94.522   4.2108   90.232   5.1287 4.290169 6.635796 
1 1 1   15   -1   13 o   89.762   3.3740   95.854   4.5867   83.670   4.9493 12.18425 6.747901 
1 1 1   15   -1   14 o   92.542   4.3784  110.236   6.1214   74.847   6.2618 35.38840 8.756802 
1 1 1   15   -1   15 o   74.264   4.2281  101.847   4.7106   46.681   7.0226 55.16666 8.456204 
1 1 1   15   -1   16 o   89.836   3.2359   84.007   5.2462   95.665   3.7898 -11.65801 6.471872 
1 1 1   15   -1   17 o   15.828   4.3511   17.250   6.1855   14.407   6.1210 2.843366 8.702175 
1 1 1   15   -1   18 o   28.900   5.3039   29.570   7.9008   28.231   7.0783 1.339350 10.60778 
1 1 1   15   -1   19 o   17.136   5.0716   18.993   7.7829   15.279   6.5046 3.713807 10.14318 
1 1 1   15   -1   20 o   25.060   4.6605   26.528   5.6676   23.592   7.3999 2.935499 9.320954 
1 1 1   15   -1   21 o   38.828   4.6239   38.352   4.6000   39.303   8.0226 -0.9512672 9.247787 
1 1 1   15   -1   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   -1   23 o   15.409   6.6614  ?   ?    15.409   6.6614      ?      ? 
1 1 1   15   -1   24 o   27.820   4.5252   36.401   4.6734   19.240   7.7504 17.16122 9.050418 
1 1 1   15   -1   25 o   27.270   4.9442   34.493   5.5822   20.047   8.1621 14.44534 9.888460 
1 1 1   15   -1   26 o   30.059   5.2348   33.984   5.4896   26.134   8.9150 7.850548 10.46967 
1 1 1   15   -1   27 o   17.313   4.9794   14.601   6.1376   20.026   7.8427 -5.424831 9.958822 
1 1 1   15    0    0 o  132.589   4.3823  136.041   6.6710  129.137   5.6846 6.903351 8.764548 
1 1 1   15    0    1 o   81.411   2.7317   82.537   4.2199   80.285   3.4700 2.251480 5.463410 
1 1 1   15    0    2 o  121.018   4.6393  123.011   7.8352  119.024   4.9700 3.986885 9.278532 
1 1 1   15    0    3 f  111.937   3.4502  116.275   4.8164  107.600   4.9415 8.674400 6.900445 
1 1 1   15    0    4 o   53.311   2.0550   51.568   3.0511   55.055   2.7537 -3.487007 4.109953 
1 1 1   15    0    5 o  119.449   3.7504  130.762   5.2059  108.137   5.4001 22.62523 7.500832 
1 1 1   15    0    6 o   93.526   3.2994   95.022   4.0687   92.030   5.1951 2.992271 6.598750 
1 1 1   15    0    7 o  148.047   4.1749  148.382   6.0794  147.712   5.7237 0.6696472 8.349835 
1 1 1   15    0    8 o  127.973   3.8862  126.130   5.9252  129.816   5.0302 -3.685081 7.772449 
1 1 1   15    0    9 o   43.768   2.4218   46.727   3.2473   40.809   3.5940 5.918129 4.843687 
1 1 1   15    0   10 f   74.041   2.8127   74.052   3.8973   74.030   4.0566 0.2207947E-01 5.625382 
1 1 1   15    0   11 o   64.656   2.9302   68.492   4.0435   60.820   4.2419 7.671288 5.860323 
1 1 1   15    0   12 o   87.696   3.8997  112.192   4.9765   63.201   6.0056 48.99141 7.799494 
1 1 1   15    0   13 o  114.771   3.6708  114.075   5.7744  115.467   4.5339 -1.392471 7.341667 
1 1 1   15    0   14 o   43.313   2.8180   46.884   4.0758   39.742   3.8926 7.141834 5.635996 
1 1 1   15    0   15 f  131.868   4.4959  129.087   7.3890  134.650   5.1241 -5.562454 8.991871 
1 1 1   15    0   16 o   84.780   2.8829   82.697   4.4947   86.863   3.6115 -4.165421 5.765831 
1 1 1   15    0   17 o   18.957   4.0887   13.443   5.7132   24.470   5.8505 -11.02714 8.177321 
1 1 1   15    0   18 o   52.037   3.7712   66.079   4.5305   37.994   6.0300 28.08528 7.542355 
1 1 1   15    0   19 o   32.346   4.0719   34.628   4.6387   30.063   6.6936 4.565557 8.143869 
1 1 1   15    0   20 o   44.830   3.4215   44.831   4.4488   44.830   5.1995 0.9956360E-03 6.843015 
1 1 1   15    0   21 o   55.402   3.1586   54.157   3.8841   56.648   4.9821 -2.491138 6.317186 
1 1 1   15    0   22 o   45.393   4.4664   45.393   4.4664  ?   ?       ?      ? 
1 1 1   15    0   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   24 o   44.563   4.0364   50.831   3.9018   38.295   7.0673 12.53619 8.072869 
1 1 1   15    0   25 o   55.731   3.7409   56.014   4.2925   55.447   6.1279 0.5670433 7.481787 
1 1 1   15    0   26 o   37.592   4.5124   40.332   4.4324   34.853   7.8613 5.479202 9.024742 
1 1 1   15    0   27 o   15.616   4.7882   11.863   5.4416   19.368   7.8801 -7.504715 9.576361 
1 1 1   15    0   28 o   17.096   5.4542   14.786   6.4266   19.406   8.8143 -4.620317 10.90844 
1 1 1   15    1    0 o   67.783   2.3581   68.188   3.5558   67.378   3.0980 0.8099213 4.716112 
1 1 1   15    1    1 o   44.624   1.9811   45.883   2.9723   43.366   2.6199 2.516968 3.962148 
1 1 1   15    1    2 o   84.363   2.7109   85.088   4.2502   83.638   3.3662 1.450615 5.421784 
1 1 1   15    1    3 o  187.430   5.3065  173.299   7.9759  201.561   7.0015 -28.26152 10.61298 
1 1 1   15    1    4 o  113.879   3.4766  120.769   5.2078  106.989   4.6071 13.77969 6.953198 
1 1 1   15    1    5 o  154.987   4.3659  150.102   6.0799  159.872   6.2674 -9.769577 8.731824 
1 1 1   15    1    6 o  183.413   5.8793  190.226   8.4249  176.599   8.2027 13.62740 11.75853 
1 1 1   15    1    7 o  200.481   5.8210  196.960   8.0434  204.003   8.4167 -7.043411 11.64202 
1 1 1   15    1    8 o  165.851   4.8652  159.988   7.7732  171.715   5.8529 -11.72673 9.730331 
1 1 1   15    1    9 o   80.166   2.7196   81.143   4.0012   79.189   3.6844 1.954155 5.439180 
1 1 1   15    1   10 o   40.781   2.5813   38.990   3.5828   42.573   3.7171 -3.583126 5.162655 
1 1 1   15    1   11 o   70.531   2.8392   68.502   4.3136   72.560   3.6928 -4.058075 5.678354 
1 1 1   15    1   12 o   46.123   2.8467   47.308   3.9418   44.937   4.1083 2.371277 5.693477 
1 1 1   15    1   13 o   45.012   2.8920   41.451   4.3124   48.573   3.8546 -7.122162 5.783955 
1 1 1   15    1   14 o  172.000   6.0458  174.160   8.2781  169.840   8.8135 4.319382 12.09152 
1 1 1   15    1   15 o  115.947   4.3210  110.036   6.2686  121.858   5.9488 -11.82191 8.641945 
1 1 1   15    1   16 o   49.349   3.1012   48.617   3.8646   50.081   4.8512 -1.463894 6.202382 
1 1 1   15    1   17 o   73.192   2.9325   72.501   3.8498   73.883   4.4247 -1.381775 5.865030 
1 1 1   15    1   18 o   30.640   4.1802   38.502   4.6071   22.777   6.9764 15.72486 8.360353 
1 1 1   15    1   19 o   24.241   3.7381   11.895   5.3931   36.587   5.1777 -24.69218 7.476285 
1 1 1   15    1   20 o   18.575   4.8519   15.964   6.3344   21.185   7.3510 -5.221065 9.703741 
1 1 1   15    1   21 o   58.078   3.5688   39.771   5.7323   76.385   4.2527 -36.61354 7.137540 
1 1 1   15    1   22 o   39.029   4.2713   23.756   6.9675   54.302   4.9426 -30.54581 8.542558 
1 1 1   15    1   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   24 o   19.194   5.4578   19.003   8.0546   19.385   7.3671 -0.3816872 10.91561 
1 1 1   15    1   25 o   21.693   6.2174   20.784   8.3907   22.603   9.1770 -1.819313 12.43472 
1 1 1   15    1   26 o   26.836   5.1111   33.851   6.4054   19.821   7.9665 14.03047 10.22226 
1 1 1   15    1   27 o   31.223   5.7340   31.021   7.1766   31.424   8.9449 -0.4035664 11.46798 
1 1 1   15    1   28 o   37.693   6.9428   33.254   7.8547   42.133   11.450 -8.878254 13.88558 
1 1 1   15    2    0 o   20.202   2.6152   22.689   3.6652   17.715   3.7313 4.974058 5.230378 
1 1 1   15    2    1 o   55.432   1.9469   55.744   2.9065   55.120   2.5912 0.6246948 3.893817 
1 1 1   15    2    2 o   63.084   2.4670   63.938   3.7706   62.229   3.1822 1.708912 4.933909 
1 1 1   15    2    3 o  106.159   3.9001  108.677   6.0658  103.641   4.9038 5.035561 7.800113 
1 1 1   15    2    4 o   44.422   1.9362   44.742   2.5976   44.102   2.8718 0.6395226 3.872326 
1 1 1   15    2    5 o   71.391   2.3410   71.169   3.3413   71.612   3.2799 -0.4437637 4.682091 
1 1 1   15    2    6 o   53.871   2.0103   52.577   2.7998   55.165   2.8854 -2.587761 4.020542 
1 1 1   15    2    7 o  146.279   4.5137  147.157   7.0581  145.402   5.6283 1.754669 9.027456 
1 1 1   15    2    8 o  163.964   5.0376  164.097   7.6281  163.830   6.5819 0.2671967 10.07517 
1 1 1   15    2    9 o  100.124   3.2523   99.573   4.9152  100.674   4.2605 -1.100380 6.504673 
1 1 1   15    2   10 o  158.805   4.7873  152.843   6.9575  164.768   6.5777 -11.92558 9.574661 
1 1 1   15    2   11 o   56.560   2.4732   57.955   3.3416   55.165   3.6469 2.790466 4.946306 
1 1 1   15    2   12 o   97.536   3.2421   98.210   4.6819   96.863   4.4860 1.346054 6.484220 
1 1 1   15    2   13 o   82.472   3.4612   94.018   4.6971   70.926   5.0850 23.09232 6.922454 
1 1 1   15    2   14 o  154.738   7.4650  154.738   7.4650  ?   ?       ?      ? 
1 1 1   15    2   15 o   60.931   3.4726   47.053   5.4801   74.809   4.2667 -27.75636 6.945174 
1 1 1   15    2   16 f   87.873   3.5234   84.266   4.9615   91.480   5.0040 -7.214630 7.046741 
1 1 1   15    2   17 f   54.439   3.2852   53.381   4.6145   55.497   4.6771 -2.116295 6.570351 
1 1 1   15    2   18 o  129.179   7.5100  129.179   7.5100  ?   ?       ?      ? 
1 1 1   15    2   19 o   36.239   4.3335   46.157   4.2381   26.321   7.5601 19.83618 8.667008 
1 1 1   15    2   20 o   12.642   4.0322   12.578   5.5709   12.706   5.8310 -0.1280146 8.064434 
1 1 1   15    2   21 o   58.796   3.1641   57.049   4.2250   60.543   4.7113 -3.493832 6.328287 
1 1 1   15    2   22 o   21.531   4.9546   21.207   6.6628   21.856   7.3346 -0.6485195 9.909113 
1 1 1   15    2   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   25 o   16.856   4.8812   13.131   5.8394   20.582   7.8235 -7.451376 9.762487 
1 1 1   15    2   26 o   35.613   5.7221   36.636   8.6187   34.589   7.5292 2.047607 11.44423 
1 1 1   15    2   27 o   20.649   5.1088   21.253   6.7140   20.046   7.7020 1.207253 10.21753 
1 1 1   15    2   28 o   26.448   5.2878   31.609   6.5081   21.288   8.3358 10.32110 10.57551 
1 1 1   15    2   29 o   15.098   4.8172   13.724   6.2284   16.472   7.3503 -2.748306 9.634302 
1 1 1   15    3    0 o   30.080   2.0086   30.836   2.9807   29.325   2.6931 1.511511 4.017139 
1 1 1   15    3    1 o   94.252   2.9327   94.837   4.6591   93.668   3.5630 1.168816 5.865326 
1 1 1   15    3    2 o   32.109   2.1221   33.573   3.1122   30.645   2.8857 2.927988 4.244180 
1 1 1   15    3    3 o  101.484   3.4580   99.232   5.0653  103.736   4.7088 -4.503456 6.915915 
1 1 1   15    3    4 o   80.422   2.7246   84.533   3.7176   76.312   3.9842 8.221130 5.449283 
1 1 1   15    3    5 o  101.313   3.2231  101.015   4.5955  101.611   4.5205 -0.5958786 6.446201 
1 1 1   15    3    6 o  127.047   3.5495  125.408   5.0842  128.686   4.9544 -3.277542 7.099015 
1 1 1   15    3    7 o   26.082   2.5771   26.586   3.4024   25.578   3.8716 1.007679 5.154223 
1 1 1   15    3    8 o   65.793   2.4565   74.353   3.2044   57.233   3.7240 17.12080 4.912910 
1 1 1   15    3    9 o  160.899   4.3477  154.768   6.6772  167.030   5.5700 -12.26157 8.695342 
1 1 1   15    3   10 o   24.015   3.0827   21.432   4.6782   26.599   4.0158 -5.167551 6.165417 
1 1 1   15    3   11 o  161.005   4.8231  163.947   6.9899  158.063   6.6474 5.884949 9.646124 
1 1 1   15    3   12 f  147.879   5.0003  159.193   7.1330  136.565   7.0094 22.62769 10.00058 
1 1 1   15    3   13 o  104.499   3.4863  106.239   4.8004  102.759   5.0571 3.479828 6.972695 
1 1 1   15    3   14 o  120.677   4.4054  122.458   5.8576  118.896   6.5816 3.561630 8.810778 
1 1 1   15    3   15 o   41.791   3.5120   30.734   5.6827   52.848   4.1284 -22.11447 7.023989 
1 1 1   15    3   16 o  120.218   5.1429  125.548   6.9527  114.887   7.5800 10.66077 10.28573 
1 1 1   15    3   17 f   60.876   3.1253   60.695   4.3934   61.057   4.4462 -0.3621941 6.250695 
1 1 1   15    3   18 o   74.349   3.2821   73.270   4.4165   75.429   4.8563 -2.158249 6.564218 
1 1 1   15    3   19 o   52.006   3.1613   52.685   4.1345   51.327   4.7835 1.357677 6.322659 
1 1 1   15    3   20 f   29.554   4.2911   29.535   5.5613   29.573   6.5364 -0.3764534E-01 8.582172 
1 1 1   15    3   21 o   25.715   4.8145   21.770   6.4583   29.660   7.1420 -7.889179 9.629042 
1 1 1   15    3   22 o   14.131   4.4109   12.127   5.6022   16.135   6.8147 -4.007544 8.821898 
1 1 1   15    3   23 o   20.094   8.3604   20.094   8.3604  ?   ?       ?      ? 
1 1 1   15    3   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3   25 o   70.953   3.4295   72.145   4.6336   69.760   5.0572 2.384567 6.859004 
1 1 1   15    3   26 o   15.959   4.6856   13.455   5.9166   18.462   7.2673 -5.006816 9.371236 
1 1 1   15    3   27 o   21.253   6.3136   20.232   8.4858   22.273   9.3508 -2.041121 12.62720 
1 1 1   15    3   28 o   31.354   5.1158   35.704   5.5596   27.003   8.5894 8.700510 10.23165 
1 1 1   15    3   29 o   24.922   5.9933   20.875   7.4961   28.969   9.3535 -8.093590 11.98664 
1 1 1   15    4    0 o  176.692   5.8995  185.148   9.0519  168.237   7.5683 16.91145 11.79895 
1 1 1   15    4    1 o  153.309   4.5277  153.126   6.9138  153.492   5.8481 -0.3662415 9.055440 
1 1 1   15    4    2 o  138.542   3.9769  134.861   6.0151  142.223   5.2040 -7.361084 7.953835 
1 1 1   15    4    3 o  124.226   4.1284  125.865   5.8494  122.586   5.8275 3.279213 8.256830 
1 1 1   15    4    4 f  128.532   3.7353  124.945   5.4089  132.120   5.1531 -7.174606 7.470687 
1 1 1   15    4    5 o  121.591   3.8371  121.968   5.2602  121.214   5.5878 0.7544556 7.674179 
1 1 1   15    4    6 o   52.713   2.2059   52.225   3.2872   53.201   2.9426 -0.9763641 4.411870 
1 1 1   15    4    7 f  139.748   4.3243  142.590   5.8239  136.906   6.3937 5.684311 8.648569 
1 1 1   15    4    8 o  151.859   4.5005  153.439   6.5963  150.278   6.1242 3.161575 9.000933 
1 1 1   15    4    9 o   48.655   2.1430   44.102   3.0847   53.209   2.9756 -9.107037 4.285945 
1 1 1   15    4   10 o  112.265   3.1663  114.445   4.1964  110.085   4.7425 4.360497 6.332551 
1 1 1   15    4   11 o  177.260   5.1202  167.812   8.0093  186.709   6.3811 -18.89751 10.24048 
1 1 1   15    4   12 o  178.163   4.8850  177.060   7.4433  179.265   6.3286 -2.204849 9.770057 
1 1 1   15    4   13 o   93.474   3.3356   91.262   4.9054   95.685   4.5212 -4.422852 6.671154 
1 1 1   15    4   14 o  162.499   7.7992   92.835   12.174  232.163   9.7517 -139.3275 15.59842 
1 1 1   15    4   15 o  175.205   6.9490  150.227   10.291  200.183   9.3411 -49.95621 13.89808 
1 1 1   15    4   16 o   98.641   3.6970   90.541   5.6016  106.740   4.8265 -16.19867 7.394066 
1 1 1   15    4   17 o  106.956   4.1633  101.615   5.6675  112.297   6.1001 -10.68253 8.326567 
1 1 1   15    4   18 o   78.120   3.6265   65.592   5.3964   90.647   4.8462 -25.05552 7.253014 
1 1 1   15    4   19 o   38.238   3.9687   25.206   6.4118   51.269   4.6788 -26.06340 7.937372 
1 1 1   15    4   20 o   17.514   4.6691   16.922   6.3075   18.107   6.8861 -1.184961 9.338230 
1 1 1   15    4   21 o   29.469   4.7263   28.719   6.6155   30.219   6.7518 -1.499704 9.452582 
1 1 1   15    4   22 o   23.453   5.1029   21.621   6.8669   25.284   7.5500 -3.663044 10.20572 
1 1 1   15    4   23 f   33.359   4.5268   29.929   5.8966   36.788   6.8701 -6.859194 9.053640 
1 1 1   15    4   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    4   25 o   24.008   5.7325   21.252   8.4305   26.764   7.7701 -5.512289 11.46509 
1 1 1   15    4   26 o   21.655   5.1931   20.861   6.8694   22.450   7.7900 -1.589241 10.38617 
1 1 1   15    4   27 o   20.932   5.0594   17.054   6.4792   24.810   7.7724 -7.756107 10.11881 
1 1 1   15    4   28 o   15.693   5.0804   18.277   8.0895   13.109   6.1484 5.167609 10.16086 
1 1 1   15    4   29 o   25.846   5.8276   22.130   7.8307   29.562   8.6328 -7.431862 11.65527 
1 1 1   15    4   30 o   13.625   4.4468   11.094   5.3385   16.156   7.1132 -5.062007 8.893630 
1 1 1   15    5    0 o  306.950   10.683  308.843   14.308  305.057   15.868 3.786041 21.36565 
1 1 1   15    5    1 o   86.499   3.6018   86.499   3.6018  ?   ?       ?      ? 
1 1 1   15    5    2 o  121.193   4.1907  130.867   5.9599  111.519   5.8930 19.34848 8.381410 
1 1 1   15    5    3 o   90.223   3.0548   91.991   4.3659   88.455   4.2739 3.536087 6.109587 
1 1 1   15    5    4 o  136.977   4.4111  140.115   6.0549  133.839   6.4163 6.275192 8.822168 
1 1 1   15    5    5 o  120.967   3.7107  120.566   5.9413  121.369   4.4472 -0.8023987 7.421413 
1 1 1   15    5    6 o   69.432   2.6873   75.443   3.7417   63.421   3.8583 12.02158 5.374631 
1 1 1   15    5    7 f  124.024   4.2097  128.354   6.0987  119.693   5.8044 8.660477 8.419354 
1 1 1   15    5    8 o  144.173   4.4094  141.164   6.0881  147.182   6.3802 -6.018539 8.818843 
1 1 1   15    5    9 o   58.878   4.0542   58.878   4.0542  ?   ?       ?      ? 
1 1 1   15    5   10 o   86.316   2.5556   86.627   3.5971   86.006   3.6311 0.6208801 5.111139 
1 1 1   15    5   11 f  133.537   4.2632  137.630   6.6570  129.445   5.3277 8.185181 8.526438 
1 1 1   15    5   12 o  131.541   4.9464   86.852   8.2744  176.229   5.4225 -89.37692 9.892858 
1 1 1   15    5   13 o  105.562   3.2733   99.546   4.7521  111.579   4.5027 -12.03326 6.546514 
1 1 1   15    5   14 o  181.950   5.7765  178.191   8.3467  185.708   7.9877 -7.517105 11.55291 
1 1 1   15    5   15 o   86.691   3.1583   81.128   4.5364   92.254   4.3957 -11.12559 6.316674 
1 1 1   15    5   16 o  171.225   5.6771  161.609   8.2127  180.841   7.8403 -19.23120 11.35424 
1 1 1   15    5   17 o  136.454   5.3091  123.816   7.0771  149.092   7.9159 -25.27564 10.61825 
1 1 1   15    5   18 o   76.020   4.7451   40.550   7.4816  111.490   5.8386 -70.94008 9.490143 
1 1 1   15    5   19 o   45.312   4.1688   15.085   6.3719   75.539   5.3772 -60.45442 8.337591 
1 1 1   15    5   20 o   33.144   4.3858   35.474   4.5469   30.815   7.5010 4.658922 8.771547 
1 1 1   15    5   21 o   51.158   2.6070   51.851   3.9023   50.466   3.4579 1.384968 5.213935 
1 1 1   15    5   22 o   13.771   4.2844   13.566   5.7758   13.975   6.3298 -0.4083767 8.568869 
1 1 1   15    5   23 o   27.244   4.2070   13.889   5.8582   40.600   6.0395 -26.71096 8.413918 
1 1 1   15    5   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5   25 o   50.164   5.4160  ?   ?    50.164   5.4160      ?      ? 
1 1 1   15    5   26 o   69.788   4.2231   67.325   6.8789   72.251   4.9008 -4.926117 8.446147 
1 1 1   15    5   27 o   21.519   5.3336   19.736   6.8778   23.303   8.1539 -3.567045 10.66725 
1 1 1   15    5   28 o   16.250   4.8548   14.992   6.3157   17.508   7.3750 -2.515569 9.709682 
1 1 1   15    5   29 o   20.409   5.3028   23.654   7.3946   17.164   7.6025 6.490528 10.60560 
1 1 1   15    5   30 o   14.222   4.5441   13.421   5.9781   15.024   6.8453 -1.603516 9.088243 
1 1 1   15    6    0 o  259.657   7.9225  265.121   10.393  254.193   11.960 10.92821 15.84499 
1 1 1   15    6    1 o  198.410   5.9464  189.462   8.7554  207.357   8.0485 -17.89497 11.89270 
1 1 1   15    6    2 o   69.518   2.2836   68.841   2.8516   70.196   3.5676 -1.354614 4.567228 
1 1 1   15    6    3 o  188.126   5.0884  178.182   7.3999  198.070   6.9864 -19.88826 10.17688 
1 1 1   15    6    4 o  118.018   3.3127  119.700   4.4027  116.336   4.9509 3.363541 6.625317 
1 1 1   15    6    5 o  194.757   8.4120  ?   ?   194.757   8.4120      ?      ? 
1 1 1   15    6    6 o   37.790   2.3191   46.927   2.4556   28.652   3.9348 18.27467 4.638160 
1 1 1   15    6    7 o  119.024   3.7778  105.458   6.1324  132.591   4.4136 -27.13304 7.555577 
1 1 1   15    6    8 o  273.473   9.0915  267.413   15.193  279.532   9.9903 -12.11945 18.18305 
1 1 1   15    6    9 o   36.975   2.5070   34.509   3.2146   39.442   3.8478 -4.933720 5.013955 
1 1 1   15    6   10 o  129.311   4.1836  126.257   6.1252  132.364   5.7001 -6.106468 8.367149 
1 1 1   15    6   11 o   83.693   2.8462   84.904   4.1121   82.482   3.9364 2.422226 5.692475 
1 1 1   15    6   12 o   39.431   2.4906   38.810   3.5092   40.052   3.5353 -1.241459 4.981226 
1 1 1   15    6   13 f   90.727   2.8248   90.325   4.3940   91.128   3.5513 -0.8022385 5.649685 
1 1 1   15    6   14 o   14.808   4.0336   12.296   5.1864   17.321   6.1790 -5.024925 8.067167 
1 1 1   15    6   15 o  158.196   5.2409  154.193   7.4142  162.199   7.4094 -8.005630 10.48186 
1 1 1   15    6   16 o  129.739   6.8273  129.739   6.8273  ?   ?       ?      ? 
1 1 1   15    6   17 o   30.457   4.0395   25.051   6.2756   35.863   5.0881 -10.81224 8.079084 
1 1 1   15    6   18 o   31.656   3.7475   13.575   5.8071   49.737   4.7385 -36.16184 7.495057 
1 1 1   15    6   19 o   62.178   3.3394   60.667   4.2795   63.690   5.1275 -3.022354 6.678725 
1 1 1   15    6   20 o   35.955   4.0185   37.800   4.8601   34.110   6.4011 3.689678 8.037082 
1 1 1   15    6   21 o   70.676   4.1198   46.068   6.2553   95.284   5.3630 -49.21641 8.239571 
1 1 1   15    6   22 o   65.238   3.8762   64.846   5.8737   65.630   5.0596 -0.7834854 7.752393 
1 1 1   15    6   23 o   20.334   5.1636   19.443   6.5573   21.224   7.9783 -1.781061 10.32725 
1 1 1   15    6   24 o   13.250   5.7964   13.250   5.7964  ?   ?       ?      ? 
1 1 1   15    6   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6   26 o   23.845   6.6291   23.845   6.6291  ?   ?       ?      ? 
1 1 1   15    6   27 o   19.117   4.9730   16.665   6.5505   21.569   7.4843 -4.903637 9.945994 
1 1 1   15    6   28 o   22.986   5.3050   20.017   6.6603   25.955   8.2590 -5.938099 10.60994 
1 1 1   15    6   29 o   19.304   5.7920   19.058   8.2893   19.550   8.0917 -0.4918308 11.58397 
1 1 1   15    6   30 f   21.239   5.1852   19.741   6.6082   22.737   7.9923 -2.996046 10.37040 
1 1 1   15    6   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    0 o  155.343   4.3651  155.866   6.1498  154.820   6.1964 1.045975 8.730203 
1 1 1   15    7    1 o  103.283   4.1728   66.705   6.1337  139.860   5.6594 -73.15465 8.345691 
1 1 1   15    7    2 o   75.539   2.8135   68.545   4.5008   82.533   3.3771 -13.98785 5.626937 
1 1 1   15    7    3 o   59.012   2.2703   41.302   3.5437   76.723   2.8388 -35.42137 4.540569 
1 1 1   15    7    4 o  113.140   3.8073   82.464   6.0723  143.815   4.5944 -61.35126 7.614521 
1 1 1   15    7    5 o  179.938   5.4532  190.650   7.2627  169.226   8.1365 21.42403 10.90639 
1 1 1   15    7    6 o   55.261   2.3384   59.793   2.9372   50.729   3.6394 9.063679 4.676786 
1 1 1   15    7    7 o  160.039   5.5302  167.548   7.9612  152.531   7.6781 15.01642 11.06046 
1 1 1   15    7    8 o  150.335   4.8405  114.593   7.6880  186.076   5.8834 -71.48299 9.680928 
1 1 1   15    7    9 o   64.562   2.4726   62.858   3.7337   66.266   3.2428 -3.408970 4.945298 
1 1 1   15    7   10 o   27.404   2.7556   28.587   3.4700   26.220   4.2816 2.367298 5.511149 
1 1 1   15    7   11 o   96.274   2.8955   95.761   4.0256   96.786   4.1630 -1.024910 5.790976 
1 1 1   15    7   12 o  200.302   5.6217  189.725   8.3103  210.879   7.5733 -21.15457 11.24343 
1 1 1   15    7   13 o   73.082   2.7065   63.548   3.8585   82.616   3.7962 -19.06786 5.412919 
1 1 1   15    7   14 o   40.761   3.2141   26.154   5.4214   55.369   3.4541 -29.21540 6.428240 
1 1 1   15    7   15 o   30.253   4.1816   33.997   5.4100   26.508   6.3777 7.489410 8.363214 
1 1 1   15    7   16 o  103.596   5.4655  103.596   5.4655  ?   ?       ?      ? 
1 1 1   15    7   17 o   58.515   3.2156   55.961   4.1282   61.069   4.9314 -5.107910 6.431182 
1 1 1   15    7   18 o   53.714   4.1921   25.196   7.2002   82.232   4.2955 -57.03551 8.384187 
1 1 1   15    7   19 o  117.968   6.3726  117.968   6.3726  ?   ?       ?      ? 
1 1 1   15    7   20 o  111.344   4.5737   98.827   5.9744  123.862   6.9268 -25.03552 9.147327 
1 1 1   15    7   21 o   61.609   4.4282   16.379   7.1882  106.840   5.1736 -90.46060 8.856389 
1 1 1   15    7   22 f   33.358   4.0633   33.337   4.5796   33.378   6.7133 -0.4055786E-01 8.126529 
1 1 1   15    7   23 o   48.429   4.3684   22.689   7.5368   74.170   4.4192 -51.48121 8.736876 
1 1 1   15    7   24 o   16.943   4.8913   14.253   6.1367   19.633   7.6183 -5.379006 9.782545 
1 1 1   15    7   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7   26 o   57.295   3.1072   55.271   3.9595   59.319   4.7898 -4.047997 6.214438 
1 1 1   15    7   27 o   21.325   5.0676   16.396   6.6044   26.254   7.6879 -9.857985 10.13520 
1 1 1   15    7   28 o   19.924   5.0723   20.594   6.8104   19.254   7.5187 1.339451 10.14461 
1 1 1   15    7   29 o   19.904   5.1944   17.022   6.7338   22.786   7.9110 -5.764290 10.38883 
1 1 1   15    7   30 o   31.415   5.5482   29.395   7.4230   33.436   8.2479 -4.041477 11.09635 
1 1 1   15    7   31 o   21.006   5.6984   14.768   6.4522   27.244   9.3945 -12.47656 11.39684 
1 1 1   15    8    0 o   23.962   2.0947   30.523   2.2467   17.400   3.5359 13.12226 4.189345 
1 1 1   15    8    1 o   10.938   2.7494   9.5948   3.8180   12.281   3.9572 -2.685922 5.498806 
1 1 1   15    8    2 o  174.648   4.8854  171.680   6.8359  177.615   6.9814 -5.935394 9.770849 
1 1 1   15    8    3 o  131.855   3.9720  121.428   5.2507  142.282   5.9613 -20.85403 7.943966 
1 1 1   15    8    4 o   84.967   2.9073   86.317   4.2217   83.616   3.9985 2.701515 5.814697 
1 1 1   15    8    5 o  110.078   3.5104   99.046   4.7977  121.110   5.1257 -22.06451 7.020765 
1 1 1   15    8    6 o   97.478   3.4464  100.225   4.5419   94.731   5.1848 5.493980 6.892851 
1 1 1   15    8    7 o  101.083   3.0635  102.646   4.3100   99.520   4.3548 3.125961 6.127033 
1 1 1   15    8    8 o  187.014   5.3269  190.377   7.3865  183.652   7.6775 6.725586 10.65388 
1 1 1   15    8    9 o   59.493   2.3509   61.166   3.2142   57.820   3.4316 3.346184 4.701818 
1 1 1   15    8   10 o  169.269   4.8142  164.230   7.1877  174.307   6.4064 -10.07686 9.628309 
1 1 1   15    8   11 o  105.009   3.3343  103.696   4.4442  106.322   4.9720 -2.626518 6.668680 
1 1 1   15    8   12 o   52.568   4.0276   52.568   4.0276  ?   ?       ?      ? 
1 1 1   15    8   13 o   64.765   2.5263   64.407   4.0033   65.122   3.0825 -0.7148132 5.052539 
1 1 1   15    8   14 o  126.436   3.6127  124.194   5.5567  128.678   4.6185 -4.483994 7.225456 
1 1 1   15    8   15 o   40.949   3.1572   38.059   4.6270   43.839   4.2969 -5.780575 6.314456 
1 1 1   15    8   16 o   59.058   3.0891   60.786   4.1029   57.330   4.6190 3.455555 6.178137 
1 1 1   15    8   17 o   75.723   3.0763   72.910   3.9812   78.537   4.6910 -5.627213 6.152695 
1 1 1   15    8   18 o   39.352   3.8119   15.254   6.2027   63.450   4.4329 -48.19582 7.623899 
1 1 1   15    8   19 o  125.323   4.8349  123.120   6.4764  127.525   7.1806 -4.405327 9.669754 
1 1 1   15    8   20 o   78.768   4.9657   44.393   7.2487  113.144   6.7889 -68.75124 9.931420 
1 1 1   15    8   21 o   66.362   3.4906   68.554   4.4995   64.170   5.3378 4.384041 6.981259 
1 1 1   15    8   22 o   40.182   4.3736   20.765   7.2240   59.598   4.9324 -38.83365 8.747275 
1 1 1   15    8   23 o   61.613   3.8563   61.607   4.8901   61.619   5.9641 -0.1204300E-01 7.712538 
1 1 1   15    8   24 o   18.110   4.9582   13.665   5.9631   22.555   7.9231 -8.890717 9.916329 
1 1 1   15    8   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8   26 o   33.770   6.8445  ?   ?    33.770   6.8445      ?      ? 
1 1 1   15    8   27 o   35.451   4.6024   37.601   5.6499   33.300   7.2667 4.301022 9.204714 
1 1 1   15    8   28 f   20.267   5.4279   17.371   6.9866   23.163   8.3089 -5.791790 10.85589 
1 1 1   15    8   29 o   19.185   5.3138   14.902   6.6486   23.468   8.2910 -8.566084 10.62760 
1 1 1   15    8   30 o   16.186   4.8864   17.805   7.0000   14.568   6.8197 3.236898 9.772846 
1 1 1   15    8   31 o   16.531   4.9653   15.710   6.5020   17.353   7.5060 -1.643052 9.930537 
1 1 1   15    9    0 o   49.506   2.2140   28.738   3.5809   70.274   2.6046 -41.53596 4.427955 
1 1 1   15    9    1 o  142.262   4.4470  170.300   5.2867  114.223   7.1521 56.07677 8.893902 
1 1 1   15    9    2 o  168.098   6.5110  168.098   6.5110  ?   ?       ?      ? 
1 1 1   15    9    3 o  190.802   5.3870  191.156   7.3310  190.447   7.8952 0.7091217 10.77397 
1 1 1   15    9    4 o  174.607   4.9584  186.171   6.4508  163.044   7.5319 23.12740 9.916818 
1 1 1   15    9    5 o   48.893   2.0278   50.329   2.7620   47.457   2.9698 2.871319 4.055675 
1 1 1   15    9    6 o   40.373   2.1047   45.105   2.5051   35.641   3.3829 9.464531 4.209467 
1 1 1   15    9    7 o   75.175   2.1970   75.100   3.1517   75.250   3.0616 -0.1499786 4.393925 
1 1 1   15    9    8 o   58.011   2.9330   58.011   2.9330  ?   ?       ?      ? 
1 1 1   15    9    9 o   56.695   3.9040   21.787   7.0486   91.603   3.3590 -69.81579 7.808073 
1 1 1   15    9   10 f   48.669   2.4189   49.732   3.1836   47.605   3.6425 2.126244 4.837733 
1 1 1   15    9   11 o  164.847   4.5252  156.320   6.5134  173.375   6.2836 -17.05470 9.050346 
1 1 1   15    9   12 o  120.387   7.8286   41.453   14.041  199.320   6.9281 -157.8663 15.65711 
1 1 1   15    9   13 o   43.120   2.5691   43.797   3.4460   42.443   3.8112 1.353996 5.138132 
1 1 1   15    9   14 o   45.343   3.6906   16.204   6.4177   74.482   3.6464 -58.27778 7.381266 
1 1 1   15    9   15 o   99.327   3.4085   98.767   4.3027   99.887   5.2877 -1.120636 6.817074 
1 1 1   15    9   16 o   42.418   3.8634   21.108   6.7772   63.728   3.7112 -42.61987 7.726803 
1 1 1   15    9   17 o   37.221   3.3339   34.411   4.5355   40.030   4.8877 -5.619301 6.667866 
1 1 1   15    9   18 o   78.183   6.0581   24.772   9.4917  131.594   7.5307 -106.8219 12.11627 
1 1 1   15    9   19 o   98.221   4.2485   95.622   5.5626  100.821   6.4232 -5.198898 8.497013 
1 1 1   15    9   20 o   35.730   3.8723   14.002   6.1215   57.459   4.7439 -43.45668 7.744502 
1 1 1   15    9   21 o   61.743   3.4832   63.237   4.5035   60.249   5.3151 2.987919 6.966416 
1 1 1   15    9   22 o   82.906   3.7674   84.802   4.5883   81.010   5.9766 3.792099 7.534755 
1 1 1   15    9   23 o   18.550   4.9932   15.396   6.4238   21.704   7.6461 -6.308201 9.986416 
1 1 1   15    9   24 o   38.016   4.0207   35.765   5.6721   40.267   5.7001 -4.501232 8.041336 
1 1 1   15    9   25 o   16.678   6.8614   16.678   6.8614  ?   ?       ?      ? 
1 1 1   15    9   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    9   27 o   25.769   5.6353   23.540   7.1172   27.998   8.7392 -4.458677 11.27069 
1 1 1   15    9   28 o   21.455   5.3753   22.502   7.2495   20.408   7.9387 2.093964 10.75069 
1 1 1   15    9   29 o   50.607   4.0472   48.102   5.7519   53.112   5.6950 -5.009941 8.094305 
1 1 1   15    9   30 o   16.260   4.8778   12.934   5.9634   19.586   7.7207 -6.651744 9.755526 
1 1 1   15    9   31 o   19.387   5.5320   15.846   6.7506   22.928   8.7660 -7.082474 11.06401 
1 1 1   15    9   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    0 o   82.069   2.4926   76.010   3.5417   88.127   3.5085 -12.11672 4.985286 
1 1 1   15   10    1 o   30.973   2.0174   30.235   2.7181   31.711   2.9818 -1.476151 4.034735 
1 1 1   15   10    2 f  168.893   5.6258  123.193   9.2165  214.593   6.4541 -91.39972 11.25162 
1 1 1   15   10    3 o  152.923   5.1424  174.002   7.1204  131.844   7.4214 42.15869 10.28485 
1 1 1   15   10    4 o   12.470   3.1998   13.223   4.5078   11.717   4.5424 1.506359 6.399544 
1 1 1   15   10    5 o   54.010   2.8345   54.010   2.8345  ?   ?       ?      ? 
1 1 1   15   10    6 o  118.319   4.0002  124.672   4.9933  111.966   6.2510 12.70525 8.000480 
1 1 1   15   10    7 o   75.441   2.3577   77.654   3.2683   73.227   3.3989 4.427040 4.715319 
1 1 1   15   10    8 o  177.621   5.6872  176.492   9.0524  178.751   6.8870 -2.259842 11.37440 
1 1 1   15   10    9 o  210.918   5.9005  194.780   8.3574  227.056   8.3317 -32.27603 11.80097 
1 1 1   15   10   10 o  115.828   4.5252  136.931   6.3347   94.726   6.4639 42.20527 9.050456 
1 1 1   15   10   11 o   76.671   2.6902   62.683   4.2357   90.660   3.3176 -27.97731 5.380335 
1 1 1   15   10   12 o   60.852   2.4658   61.367   3.4844   60.337   3.4899 1.030521 4.931565 
1 1 1   15   10   13 o   35.547   3.2907   15.576   5.7021   55.517   3.2866 -39.94078 6.581438 
1 1 1   15   10   14 o   84.658   3.2306  101.689   3.8505   67.626   5.1884 34.06310 6.461105 
1 1 1   15   10   15 o   22.762   6.1600   22.762   6.1600  ?   ?       ?      ? 
1 1 1   15   10   16 o   66.802   3.2937   59.619   4.2502   73.986   5.0328 -14.36747 6.587335 
1 1 1   15   10   17 o   83.523   3.4501   84.304   4.4490   82.742   5.2745 1.562073 6.900253 
1 1 1   15   10   18 o   22.323   4.5191   15.369   6.1815   29.277   6.5936 -13.90764 9.038121 
1 1 1   15   10   19 o   14.594   4.3782   16.348   6.4843   12.840   5.8847 3.507775 8.756451 
1 1 1   15   10   20 o  117.576   5.7627  117.576   5.7627  ?   ?       ?      ? 
1 1 1   15   10   21 o   36.342   4.1991   13.734   6.0871   58.949   5.7859 -45.21485 8.398175 
1 1 1   15   10   22 f   33.897   4.2261   34.350   5.1507   33.444   6.7016 0.9064026 8.452276 
1 1 1   15   10   23 o   42.069   4.9034   48.402   7.0284   35.737   6.8390 12.66483 9.806702 
1 1 1   15   10   24 o   22.966   4.9709   15.061   6.3622   30.872   7.6395 -15.81166 9.941853 
1 1 1   15   10   25 o   60.737   3.1428   60.317   4.1407   61.157   4.7291 -0.8399200 6.285645 
1 1 1   15   10   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10   27 o   38.609   4.3968   17.934   7.0286   59.285   5.2847 -41.35050 8.793698 
1 1 1   15   10   28 o   38.898   4.0512   37.911   5.3119   39.886   6.1181 -1.975174 8.102334 
1 1 1   15   10   29 o   14.005   4.3704   14.752   6.2792   13.258   6.0806 1.493702 8.740841 
1 1 1   15   10   30 o   20.198   5.2264   16.681   6.8131   23.714   7.9272 -7.032137 10.45271 
1 1 1   15   10   31 o   14.362   4.5373   16.753   7.0195   11.970   5.7511 4.782831 9.074658 
1 1 1   15   10   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11    0 o   53.848   1.8489   47.798   2.7155   59.898   2.5099 -12.10025 3.697767 
1 1 1   15   11    1 o  100.983   3.1559  103.328   3.8867   98.638   4.9732 4.689430 6.311855 
1 1 1   15   11    2 o   15.781   3.0711   16.086   4.7006   15.476   3.9536 0.6097612 6.142227 
1 1 1   15   11    3 o   97.313   3.9749   62.750   6.5003  131.876   4.5764 -69.12578 7.949708 
1 1 1   15   11    4 o   68.032   2.3250   64.532   3.1806   71.532   3.3919 -6.999550 4.649919 
1 1 1   15   11    5 o  159.336   4.6685  160.071   6.9786  158.602   6.2030 1.469345 9.336941 
1 1 1   15   11    6 o  104.720   4.0004  114.970   6.3036   94.470   4.9270 20.49991 8.000702 
1 1 1   15   11    7 o  148.999   6.2080   88.702   10.669  209.295   6.3502 -120.5925 12.41603 
1 1 1   15   11    8 o  184.685   5.7291  189.824   7.1993  179.547   8.9141 10.27684 11.45827 
1 1 1   15   11    9 o  162.332   4.4869  163.689   6.0502  160.974   6.6277 2.715546 8.973866 
1 1 1   15   11   10 o  111.187   7.3315   33.433   13.060  188.941   6.6666 -155.5076 14.66299 
1 1 1   15   11   11 o   41.132   3.2152   22.154   5.4954   60.109   3.3392 -37.95422 6.430416 
1 1 1   15   11   12 o   33.243   2.7864   27.819   4.2530   38.666   3.6011 -10.84697 5.572777 
1 1 1   15   11   13 o   70.586   2.6498   75.318   3.4549   65.854   4.0185 9.463470 5.299539 
1 1 1   15   11   14 o   50.335   3.9504   17.881   6.8534   82.790   3.9310 -64.90932 7.900753 
1 1 1   15   11   15 o   86.005   3.7770   65.530   5.6726  106.481   4.9884 -40.95124 7.554011 
1 1 1   15   11   16 o   33.861   3.4151   32.840   4.5451   34.882   5.0983 -2.041862 6.830160 
1 1 1   15   11   17 o   93.906   3.8265   93.234   4.7189   94.579   6.0250 -1.344200 7.652997 
1 1 1   15   11   18 o   30.305   3.8541   14.737   6.1718   45.872   4.6178 -31.13511 7.708148 
1 1 1   15   11   19 o   39.420   3.7058   35.567   5.3554   43.273   5.1236 -7.706169 7.411578 
1 1 1   15   11   20 o   50.125   3.3205   50.380   4.2240   49.871   5.1245 0.5085068 6.640993 
1 1 1   15   11   21 o   42.528   4.2460   15.936   6.6104   69.121   5.3308 -53.18429 8.492020 
1 1 1   15   11   22 o   66.130   5.5625   25.053   8.8654  107.208   6.7210 -82.15424 11.12510 
1 1 1   15   11   23 o   13.817   4.2996   16.050   6.5582   11.583   5.5619 4.467339 8.599099 
1 1 1   15   11   24 o   53.924   3.3778   57.231   4.4112   50.617   5.1165 6.613918 6.755553 
1 1 1   15   11   25 o   33.090   3.7458   12.459   5.7596   53.721   4.7907 -41.26144 7.491552 
1 1 1   15   11   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11   27 o   14.970   6.7349  ?   ?    14.970   6.7349      ?      ? 
1 1 1   15   11   28 o   46.351   3.6762   43.426   5.2691   49.276   5.1277 -5.849983 7.352394 
1 1 1   15   11   29 o   23.785   4.9494   16.547   6.6083   31.024   7.3701 -14.47622 9.898854 
1 1 1   15   11   30 o   31.545   5.2864   20.371   7.8599   42.718   7.0716 -22.34693 10.57287 
1 1 1   15   11   31 o   27.483   5.9373   28.155   8.3706   26.811   8.4225 1.343168 11.87458 
1 1 1   15   11   32 o   14.711   4.6672   15.601   6.7712   13.820   6.4250 1.780518 9.334346 
1 1 1   15   12    0 o  150.175   4.3637  154.126   6.4607  146.224   5.8675 7.902115 8.727464 
1 1 1   15   12    1 o  124.204   3.5040  129.577   4.7440  118.831   5.1581 10.74637 7.007987 
1 1 1   15   12    2 o   70.403   2.5135   54.124   3.9648   86.682   3.0904 -32.55825 5.026939 
1 1 1   15   12    3 o  108.557   5.9442   53.537   10.793  163.578   4.9855 -110.0413 11.88839 
1 1 1   15   12    4 f   66.639   2.4480   66.550   3.3390   66.728   3.5809 -0.1785202 4.896076 
1 1 1   15   12    5 o  110.834   3.1246  108.323   4.5890  113.344   4.2420 -5.021950 6.249294 
1 1 1   15   12    6 o  127.133   3.6176  129.158   4.8652  125.107   5.3552 4.050941 7.235197 
1 1 1   15   12    7 f  119.493   3.3613  119.458   4.6077  119.528   4.8951 -0.6971741E-01 6.722599 
1 1 1   15   12    8 o  142.057   4.5382  146.264   6.1389  137.849   6.6855 8.414505 9.076457 
1 1 1   15   12    9 o   55.958   2.2988   62.325   3.1733   49.591   3.3270 12.73431 4.597661 
1 1 1   15   12   10 o   44.541   3.4274   17.410   6.2965   71.673   2.7099 -54.26297 6.854900 
1 1 1   15   12   11 o   20.059   3.4063   14.181   5.3031   25.938   4.2765 -11.75720 6.812611 
1 1 1   15   12   12 o   43.251   3.4946   21.033   6.0101   65.468   3.5676 -44.43517 6.989258 
1 1 1   15   12   13 o   55.589   4.1598   55.589   4.1598  ?   ?       ?      ? 
1 1 1   15   12   14 o   23.309   3.9566   23.250   5.3154   23.367   5.8620 -0.1162548 7.913107 
1 1 1   15   12   15 o  100.143   3.6572  102.250   4.5863   98.037   5.6979 4.213150 7.314380 
1 1 1   15   12   16 f  140.273   5.0384  141.659   6.0352  138.887   8.0696 2.772537 10.07677 
1 1 1   15   12   17 o  127.331   5.0844  126.061   7.0638  128.601   7.3148 -2.540138 10.16875 
1 1 1   15   12   18 o  120.226   8.5435   39.343   14.511  201.110   9.0221 -161.7665 17.08691 
1 1 1   15   12   19 o   74.581   5.1470   37.063   8.6223  112.099   5.6234 -75.03665 10.29400 
1 1 1   15   12   20 o  119.208   4.6660  112.093   6.3738  126.323   6.8162 -14.22985 9.332017 
1 1 1   15   12   21 o   83.819   3.8481   95.225   4.6139   72.412   6.1598 22.81300 7.696239 
1 1 1   15   12   22 o   22.185   4.7551   21.968   6.9950   22.401   6.4431 -0.4338684 9.510204 
1 1 1   15   12   23 f   49.997   4.8435   21.528   7.9810   78.467   5.4901 -56.93872 9.686956 
1 1 1   15   12   24 o   48.865   5.0196   26.173   8.2052   71.557   5.7846 -45.38382 10.03925 
1 1 1   15   12   25 o   65.243   3.5455   58.359   5.3466   72.127   4.6578 -13.76826 7.090955 
1 1 1   15   12   26 o   59.706   4.8573   59.706   4.8573  ?   ?       ?      ? 
1 1 1   15   12   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   12   28 o   14.124   4.4251   12.761   5.8228   15.486   6.6649 -2.725054 8.850183 
1 1 1   15   12   29 o   19.897   5.0522   13.758   6.2103   26.035   7.9707 -12.27653 10.10443 
1 1 1   15   12   30 o   40.176   5.6108   37.929   6.8157   42.422   8.9147 -4.492367 11.22165 
1 1 1   15   12   31 o   16.218   4.8808   14.399   6.4123   18.038   7.3600 -3.638701 9.761534 
1 1 1   15   12   32 o   16.943   5.4165   17.559   8.2382   16.326   7.0347 1.232920 10.83306 
1 1 1   15   13    0 o  127.795   3.1404  126.799   3.8121  128.791   4.9916 -1.992607 6.280827 
1 1 1   15   13    1 o   63.484   2.2944   71.489   3.6146   55.480   2.8269 16.00854 4.588768 
1 1 1   15   13    2 o   61.692   3.3802   33.281   6.1877   90.103   2.7232 -56.82254 6.760422 
1 1 1   15   13    3 o   35.572   1.9113   37.613   2.6577   33.531   2.7475 4.082058 3.822596 
1 1 1   15   13    4 o   29.094   2.7107   15.224   4.9653   42.964   2.1767 -27.73986 5.421474 
1 1 1   15   13    5 o   89.158   2.8740   91.701   3.8585   86.616   4.2604 5.085846 5.747981 
1 1 1   15   13    6 o   83.713   2.8035   82.831   3.6366   84.596   4.2677 -1.765717 5.606927 
1 1 1   15   13    7 o   18.305   3.3377   14.685   5.0278   21.925   4.3913 -7.239943 6.675465 
1 1 1   15   13    8 o   90.903   5.9488   36.096   10.731  145.711   5.1386 -109.6158 11.89762 
1 1 1   15   13    9 o   74.101   5.0816   23.187   8.9630  125.015   4.7913 -101.8273 10.16328 
1 1 1   15   13   10 o  112.042   3.4110  115.330   4.9904  108.755   4.6514 6.575241 6.822003 
1 1 1   15   13   11 o  179.988   5.2534  189.021   6.6005  170.956   8.1747 18.06554 10.50678 
1 1 1   15   13   12 o   36.371   2.4589   38.101   3.1721   34.641   3.7579 3.460583 4.917745 
1 1 1   15   13   13 o  109.432   3.6654  110.909   4.4178  107.954   5.8501 2.955299 7.330829 
1 1 1   15   13   14 o   92.532   2.8603   98.166   4.0529   86.899   4.0373 11.26717 5.720660 
1 1 1   15   13   15 o   51.292   2.6263   50.584   3.6289   52.000   3.7974 -1.415531 5.252513 
1 1 1   15   13   16 o   38.583   3.2044   40.608   4.0986   36.558   4.9269 4.050064 6.408823 
1 1 1   15   13   17 o   68.744   3.5432   77.927   4.6889   59.562   5.3134 18.36537 7.086406 
1 1 1   15   13   18 f   46.811   4.1932   15.874   6.8124   77.748   4.8909 -61.87451 8.386311 
1 1 1   15   13   19 o   77.464   5.8953   21.977   9.3129  132.951   7.2309 -110.9738 11.79052 
1 1 1   15   13   20 o   23.393   6.9737   23.393   6.9737  ?   ?       ?      ? 
1 1 1   15   13   21 o   18.290   4.7334   13.316   5.9774   23.264   7.3410 -9.948101 9.466770 
1 1 1   15   13   22 o   35.007   4.2963   27.115   6.6181   42.900   5.4803 -15.78508 8.592606 
1 1 1   15   13   23 f   15.463   4.6173   12.943   5.8840   17.983   7.1174 -5.039357 9.234656 
1 1 1   15   13   24 o   61.859   3.2679   64.071   4.1837   59.646   5.0213 4.425545 6.535817 
1 1 1   15   13   25 o   17.466   4.9545   15.089   6.4867   19.842   7.4908 -4.753066 9.909046 
1 1 1   15   13   26 o   36.995   4.3088   16.031   6.9198   57.960   5.1361 -41.92941 8.617610 
1 1 1   15   13   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   13   28 o   35.355   4.8071   19.094   7.3883   51.617   6.1520 -32.52377 9.614273 
1 1 1   15   13   29 o   13.944   4.4660   12.575   5.8463   15.314   6.7530 -2.739122 8.932071 
1 1 1   15   13   30 o   15.051   4.7242   14.257   6.3576   15.845   6.9895 -1.588485 9.448380 
1 1 1   15   13   31 o   15.011   4.7348   15.354   6.8745   14.669   6.5128 0.6851282 9.469691 
1 1 1   15   13   32 o   14.569   4.6651   13.247   6.2252   15.890   6.9499 -2.642763 9.330273 
1 1 1   15   14    0 o  173.077   4.6332  162.834   6.0387  183.319   7.0285 -20.48561 9.266350 
1 1 1   15   14    1 f   87.042   2.5708   86.507   3.8891   87.577   3.3633 -1.069748 5.141667 
1 1 1   15   14    2 o   15.766   2.8741   17.459   4.1626   14.074   3.9642 3.384851 5.748183 
1 1 1   15   14    3 o   66.353   2.1022   64.506   3.2393   68.199   2.6804 -3.693085 4.204498 
1 1 1   15   14    4 o   34.044   2.1402   34.652   3.2705   33.436   2.7616 1.216335 4.280497 
1 1 1   15   14    5 o   70.290   2.4215   61.212   3.6539   79.367   3.1785 -18.15584 4.842952 
1 1 1   15   14    6 o  123.660   4.9727  129.546   7.9211  117.775   6.0140 11.77073 9.945492 
1 1 1   15   14    7 o   30.925   2.3186   33.145   3.1744   28.704   3.3803 4.440788 4.637216 
1 1 1   15   14    8 o   70.854   4.6552   29.662   8.6347  112.045   3.4821 -82.38226 9.310347 
1 1 1   15   14    9 f  132.006   5.5168  132.006   5.5168  ?   ?       ?      ? 
1 1 1   15   14   10 o   73.270   2.5556   72.711   3.4724   73.830   3.7506 -1.119080 5.111266 
1 1 1   15   14   11 o  135.619   4.1155  112.263   6.3921  158.975   5.1855 -46.71280 8.230926 
1 1 1   15   14   12 o   40.415   3.4088   20.707   6.0408   60.123   3.1605 -39.41565 6.817650 
1 1 1   15   14   13 o   16.621   3.9315   12.459   5.2949   20.783   5.8129 -8.324418 7.862918 
1 1 1   15   14   14 o   68.340   4.9014   25.324   8.6507  111.356   4.6109 -86.03159 9.802783 
1 1 1   15   14   15 o   55.045   2.7403   53.237   3.8642   56.853   3.8866 -3.616364 5.480653 
1 1 1   15   14   16 o  102.455   4.7409  102.455   4.7409  ?   ?       ?      ? 
1 1 1   15   14   17 o   57.014   3.0161   58.176   3.8847   55.851   4.6148 2.325306 6.032127 
1 1 1   15   14   18 o   88.646   3.7849   93.309   4.5829   83.984   6.0249 9.325249 7.569844 
1 1 1   15   14   19 o   18.112   4.6188   14.652   6.1211   21.572   6.9185 -6.919460 9.237640 
1 1 1   15   14   20 o   21.643   4.6450   29.809   7.0652   13.478   6.0321 16.33049 9.289941 
1 1 1   15   14   21 f   28.759   4.8164   32.418   6.5821   25.099   7.0332 7.318718 9.632755 
1 1 1   15   14   22 f   27.491   4.2513   17.398   6.5165   37.583   5.4616 -20.18513 8.502621 
1 1 1   15   14   23 o   22.446   4.6256   13.305   5.9980   31.586   7.0434 -18.28057 9.251209 
1 1 1   15   14   24 o   37.933   4.2606   16.964   7.0253   58.902   4.8225 -41.93773 8.521227 
1 1 1   15   14   25 o   17.772   4.8940   13.147   5.9572   22.398   7.7663 -9.250735 9.787971 
1 1 1   15   14   26 o   16.286   4.8608   17.110   7.1048   15.462   6.6356 1.648800 9.721616 
1 1 1   15   14   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   14   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   14   29 o   16.647   4.9923   17.427   7.2384   15.866   6.8774 1.560803 9.984697 
1 1 1   15   14   30 o   14.965   4.6356   16.365   6.9042   13.565   6.1877 2.799441 9.271206 
1 1 1   15   14   31 o   20.258   5.4334   22.382   7.8862   18.135   7.4763 4.246529 10.86682 
1 1 1   15   14   32 o   17.400   5.1135   16.436   7.0740   18.363   7.3859 -1.927177 10.22709 
1 1 1   15   15    0 o   91.846   2.4304   91.077   2.9326   92.616   3.8765 -1.539482 4.860826 
1 1 1   15   15    1 o   63.125   1.8652   61.465   2.6230   64.785   2.6526 -3.319904 3.730488 
1 1 1   15   15    2 o   45.876   1.6202   47.235   2.3409   44.517   2.2405 2.717850 3.240339 
1 1 1   15   15    3 o   60.236   2.9783   38.495   4.9334   81.977   3.3379 -43.48272 5.956510 
1 1 1   15   15    4 o   53.266   2.0653   46.179   3.2051   60.352   2.6057 -14.17254 4.130637 
1 1 1   15   15    5 o   85.424   2.9430   85.576   3.8101   85.272   4.4866 0.3037491 5.886093 
1 1 1   15   15    6 o   36.993   3.1320   15.892   5.4857   58.094   3.0241 -42.20189 6.264056 
1 1 1   15   15    7 o   31.030   2.4397   30.227   3.6646   31.833   3.2218 -1.606634 4.879500 
1 1 1   15   15    8 o  119.007   4.2019  123.977   5.9092  114.038   5.9754 9.939049 8.403795 
1 1 1   15   15    9 o   23.703   3.1657   18.772   4.9677   28.635   3.9255 -9.862930 6.331494 
1 1 1   15   15   10 o   18.438   3.6190   14.111   5.2637   22.765   4.9680 -8.653767 7.237947 
1 1 1   15   15   11 o  286.119   10.001  300.606   10.831  271.631   16.816 28.97470 20.00195 
1 1 1   15   15   12 o  118.990   3.7550  119.085   4.9164  118.895   5.6771 0.1900024 7.509999 
1 1 1   15   15   13 o   77.889   3.5511   52.426   5.6867  103.353   4.2546 -50.92636 7.102140 
1 1 1   15   15   14 o   19.230   3.8349   11.167   5.0728   27.292   5.7527 -16.12499 7.669882 
1 1 1   15   15   15 o   69.382   2.8728   76.878   3.7967   61.886   4.3123 14.99131 5.745550 
1 1 1   15   15   16 o   33.558   3.6411   30.862   4.9252   36.254   5.3641 -5.391722 7.282259 
1 1 1   15   15   17 o   77.056   3.3485   76.467   4.1309   77.646   5.2713 -1.179039 6.697034 
1 1 1   15   15   18 o   62.277   3.0576   61.941   3.8360   62.613   4.7624 -0.6723785 6.115172 
1 1 1   15   15   19 o   95.849   3.9011   90.623   4.9797  101.075   6.0065 -10.45197 7.802267 
1 1 1   15   15   20 o   85.891   4.0156   81.404   4.6169   90.378   6.5714 -8.974541 8.031124 
1 1 1   15   15   21 o   51.399   3.4950   40.854   5.2029   61.944   4.6681 -21.09005 6.990091 
1 1 1   15   15   22 o   59.172   3.7454   52.798   5.1787   65.546   5.4122 -12.74839 7.490765 
1 1 1   15   15   23 o   80.797   3.9718   66.801   5.9555   94.793   5.2567 -27.99219 7.943597 
1 1 1   15   15   24 o   51.193   3.5928   40.458   5.5422   61.927   4.5734 -21.46928 7.185568 
1 1 1   15   15   25 o   23.438   5.2460   24.465   7.4802   22.411   7.3574 2.054035 10.49207 
1 1 1   15   15   26 o   31.887   4.8644   30.477   6.8310   33.298   6.9272 -2.820892 9.728765 
1 1 1   15   15   27 o   32.050   6.7943   32.050   6.7943  ?   ?       ?      ? 
1 1 1   15   15   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15   29 o   21.588   5.3924   22.030   7.3200   21.146   7.9201 0.8839874 10.78475 
1 1 1   15   15   30 o   17.850   5.0588   14.234   6.3868   21.465   7.8468 -7.231938 10.11753 
1 1 1   15   15   31 o   15.530   5.1726   15.553   7.5968   15.507   7.0222 0.4624748E-01 10.34520 
1 1 1   15   15   32 o   19.670   5.5238   14.143   6.5430   25.197   8.9016 -11.05348 11.04757 
1 1 1   15   16    0 o   35.231   1.4275   36.774   1.6590   33.689   2.3235 3.085625 2.854980 
1 1 1   15   16    1 o   38.519   1.7145   40.131   1.9813   36.907   2.7987 3.223270 3.429055 
1 1 1   15   16    2 o   38.279   1.6806   34.170   2.3832   42.387   2.3701 -8.216560 3.361142 
1 1 1   15   16    3 o   67.374   2.5245   67.057   3.5685   67.691   3.5718 -0.6334686 5.048995 
1 1 1   15   16    4 o   61.465   2.4552   46.249   3.9880   76.680   2.8650 -30.43105 4.910453 
1 1 1   15   16    5 o   66.587   2.2678   61.050   3.4081   72.124   2.9927 -11.07402 4.535574 
1 1 1   15   16    6 f  102.413   3.0910  105.395   3.7866   99.432   4.8867 5.962448 6.182071 
1 1 1   15   16    7 o   74.846   5.2236   27.505   9.5068  122.187   4.3319 -94.68138 10.44718 
1 1 1   15   16    8 o   62.008   2.4200   59.168   3.4480   64.849   3.3967 -5.681110 4.840041 
1 1 1   15   16    9 f   59.588   2.3208   59.545   3.4691   59.631   3.0836 -0.8545685E-01 4.641510 
1 1 1   15   16   10 o   96.860   3.1532   90.604   4.3052  103.117   4.6084 -12.51353 6.306472 
1 1 1   15   16   11 o   46.780   3.3328   12.736   5.8030   80.824   3.2797 -68.08844 6.665676 
1 1 1   15   16   12 o  138.248   4.1540  145.170   5.4003  131.326   6.3134 13.84354 8.307965 
1 1 1   15   16   13 o   66.754   3.4108   48.783   5.1775   84.726   4.4415 -35.94258 6.821591 
1 1 1   15   16   14 f   71.941   5.2171   21.726   8.8849  122.156   5.4709 -100.4299 10.43424 
1 1 1   15   16   15 o   14.921   4.2430   13.623   5.7282   16.219   6.2608 -2.595675 8.485908 
1 1 1   15   16   16 o  145.991   5.2034  143.807   6.5058  148.176   8.1226 -4.369370 10.40684 
1 1 1   15   16   17 o   92.557   3.9615   69.688   5.8519  115.425   5.3413 -45.73721 7.923022 
1 1 1   15   16   18 o   74.555   5.4829   35.538   8.8319  113.572   6.4997 -78.03374 10.96575 
1 1 1   15   16   19 o   35.881   3.7989   14.324   6.0632   57.438   4.5788 -43.11438 7.597886 
1 1 1   15   16   20 o   17.460   4.4619   11.531   5.3392   23.388   7.1503 -11.85717 8.923799 
1 1 1   15   16   21 o   29.363   4.0141   15.186   6.2969   43.541   4.9800 -28.35428 8.028168 
1 1 1   15   16   22 o   38.577   3.6292   38.018   4.4667   39.136   5.7212 -1.118378 7.258383 
1 1 1   15   16   23 o   28.234   4.9026   24.082   7.1794   32.385   6.6782 -8.302662 9.805244 
1 1 1   15   16   24 o   56.680   3.5414   60.016   4.8608   53.345   5.1516 6.671532 7.082863 
1 1 1   15   16   25 o   63.551   3.3784   68.263   4.3880   58.839   5.1381 9.424377 6.756807 
1 1 1   15   16   26 o   19.612   5.2121   21.674   7.5999   17.550   7.1350 4.124046 10.42427 
1 1 1   15   16   27 o   22.317   5.2498   20.282   7.5055   24.352   7.3424 -4.069653 10.49963 
1 1 1   15   16   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16   29 f   14.275   4.5546   14.171   6.3561   14.379   6.5252 -0.2080507 9.109285 
1 1 1   15   16   30 f   28.880   5.7050   27.812   7.7331   29.949   8.3897 -2.136765 11.40995 
1 1 1   15   16   31 f   30.349   6.9918   30.321   10.888   30.378   8.7744 -0.5671501E-01 13.98360 
1 1 1   15   16   32 o   16.776   5.0692   14.794   6.7343   18.758   7.5786 -3.963960 10.13837 
1 1 1   15   17    0 o   58.891   2.3390   57.383   3.2141   60.400   3.3992 -3.016411 4.678091 
1 1 1   15   17    1 o  119.810   2.9883  123.006   3.7903  116.615   4.6211 6.391121 5.976677 
1 1 1   15   17    2 o  121.450   3.0911  125.543   3.8326  117.358   4.8509 8.184654 6.182271 
1 1 1   15   17    3 o   79.437   2.1886   86.609   2.5396   72.264   3.5652 14.34469 4.377232 
1 1 1   15   17    4 o   29.663   1.8806   28.570   2.1458   30.756   3.0891 -2.185848 3.761202 
1 1 1   15   17    5 o   74.445   2.3233   76.926   3.4732   71.964   3.0867 4.961433 4.646561 
1 1 1   15   17    6 o   65.407   4.0609   32.133   7.5347   98.681   3.0316 -66.54730 8.121717 
1 1 1   15   17    7 o  131.585   4.3047  117.820   5.6925  145.351   6.4589 -27.53146 8.609466 
1 1 1   15   17    8 o   30.287   2.5567   33.258   3.5273   27.316   3.7021 5.942554 5.113445 
1 1 1   15   17    9 o   12.458   3.6097   13.152   5.2620   11.764   4.9427 1.387834 7.219354 
1 1 1   15   17   10 o  149.174   4.1904  156.652   5.8800  141.695   5.9720 14.95628 8.380898 
1 1 1   15   17   11 o   57.084   4.2911   22.962   7.7375   91.206   3.7127 -68.24378 8.582142 
1 1 1   15   17   12 o   92.902   3.2347   92.611   4.2441   93.194   4.8827 -0.5835495 6.469432 
1 1 1   15   17   13 o   44.873   3.7082   21.987   6.5613   67.758   3.4570 -45.77079 7.416306 
1 1 1   15   17   14 o   16.138   4.2490   15.613   6.1101   16.662   5.9061 -1.049199 8.497958 
1 1 1   15   17   15 o   56.337   2.9940   56.089   3.7546   56.584   4.6646 -0.4953003 5.987979 
1 1 1   15   17   16 o   92.946   5.4741   52.247   8.2486  133.645   7.1990 -81.39810 10.94827 
1 1 1   15   17   17 o   42.456   4.1635   16.877   6.7677   68.035   4.8516 -51.15836 8.327061 
1 1 1   15   17   18 o   28.806   4.2383   27.838   5.9936   29.775   5.9942 -1.937464 8.476671 
1 1 1   15   17   19 o   57.226   3.2206   59.593   3.9826   54.860   5.0624 4.732788 6.441212 
1 1 1   15   17   20 o   79.699   4.3960   61.032   6.1162   98.366   6.3161 -37.33370 8.792077 
1 1 1   15   17   21 o   19.469   3.6562   14.034   6.1263   24.905   3.9923 -10.87076 7.312361 
1 1 1   15   17   22 o   32.149   4.0512   15.910   6.5915   48.388   4.7119 -32.47786 8.102457 
1 1 1   15   17   23 o   19.717   4.8843   14.747   6.4300   24.687   7.3539 -9.939395 9.768594 
1 1 1   15   17   24 o   20.295   5.0330   15.056   6.4791   25.534   7.7036 -10.47825 10.06596 
1 1 1   15   17   25 o   32.077   3.9078   13.600   6.1961   50.553   4.7638 -36.95357 7.815649 
1 1 1   15   17   26 o   44.626   5.6085   42.174   9.5272   47.077   5.9208 -4.902683 11.21708 
1 1 1   15   17   27 o   33.086   4.9051   35.804   6.4386   30.367   7.4016 5.437536 9.810129 
1 1 1   15   17   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17   30 o   20.994   5.3705   20.116   7.5668   21.872   7.6232 -1.756510 10.74109 
1 1 1   15   17   31 o   18.496   5.3087   20.833   7.9669   16.159   7.0184 4.673752 10.61738 
1 1 1   15   17   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18    0 o   14.666   2.9213   14.486   4.0426   14.845   4.2183 -0.3580923 5.842664 
1 1 1   15   18    1 o  109.908   3.1384  116.743   4.3324  103.072   4.5418 13.67091 6.276754 
1 1 1   15   18    2 o  128.527   3.7968  126.158   3.8375  130.895   6.5526 -4.736534 7.593560 
1 1 1   15   18    3 o   30.620   1.9378   29.542   2.6472   31.698   2.8306 -2.156700 3.875537 
1 1 1   15   18    4 o   25.280   3.0491   23.443   3.5801   27.116   4.9368 -3.673100 6.098301 
1 1 1   15   18    5 o   65.972   2.2985   68.674   3.1483   63.270   3.3498 5.403603 4.597052 
1 1 1   15   18    6 o   21.247   3.6311   22.025   5.3930   20.469   4.8635 1.556198 7.262109 
1 1 1   15   18    7 o   28.393   2.7835   26.712   4.1921   30.075   3.6630 -3.363329 5.566978 
1 1 1   15   18    8 o   60.773   2.6303   60.339   3.3087   61.208   4.0898 -0.8693695 5.260594 
1 1 1   15   18    9 o   80.874   6.0294   27.201   10.382  134.548   6.1341 -107.3467 12.05881 
1 1 1   15   18   10 o  149.471   4.7725  135.584   6.4669  163.358   7.0204 -27.77422 9.544932 
1 1 1   15   18   11 o  106.266   3.3882  111.597   4.3687  100.936   5.1802 10.66140 6.776447 
1 1 1   15   18   12 o   56.251   2.5226   50.588   3.6425   61.915   3.4908 -11.32717 5.045107 
1 1 1   15   18   13 o  129.797   4.1074  128.381   5.6793  131.213   5.9355 -2.832245 8.214863 
1 1 1   15   18   14 o  119.865   4.1938  115.782   5.6392  123.949   6.2090 -8.166786 8.387583 
1 1 1   15   18   15 o   32.098   3.3427   13.961   5.9593   50.235   3.0300 -36.27455 6.685348 
1 1 1   15   18   16 o   97.041   3.6552   96.465   5.0268   97.618   5.3078 -1.152596 7.310391 
1 1 1   15   18   17 o  113.117   4.5205  109.804   6.0618  116.430   6.7078 -6.625824 9.041003 
1 1 1   15   18   18 o   18.214   4.6970   15.138   6.4516   21.289   6.8281 -6.150538 9.393926 
1 1 1   15   18   19 o   16.378   4.5940   14.115   6.0357   18.641   6.9275 -4.526224 9.187983 
1 1 1   15   18   20 o   56.458   3.2644   53.713   4.4615   59.203   4.7664 -5.490986 6.528734 
1 1 1   15   18   21 o  105.711   4.5972  101.695   5.4929  109.727   7.3733 -8.032135 9.194410 
1 1 1   15   18   22 o   59.802   3.8350   46.116   5.7928   73.487   5.0271 -27.37093 7.669926 
1 1 1   15   18   23 o   37.557   4.2180   16.726   7.0673   58.388   4.6064 -41.66198 8.435993 
1 1 1   15   18   24 o   30.265   4.1009   14.296   6.4327   46.233   5.0881 -31.93729 8.201717 
1 1 1   15   18   25 o   25.380   5.0192   16.664   6.8322   34.096   7.3546 -17.43249 10.03835 
1 1 1   15   18   26 f   36.754   4.5777   19.289   7.5990   54.218   5.1064 -34.92904 9.155319 
1 1 1   15   18   27 o   38.565   5.9086   30.361   10.471   46.770   5.4778 -16.40880 11.81720 
1 1 1   15   18   28 f   42.588   5.9266   42.588   5.9266  ?   ?       ?      ? 
1 1 1   15   18   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   30 o   15.141   4.7409   14.484   6.4263   15.798   6.9718 -1.314309 9.481719 
1 1 1   15   18   31 f   15.323   4.8302   12.752   5.9751   17.894   7.5908 -5.142054 9.660342 
1 1 1   15   18   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19    0 o   10.582   4.1038   10.582   4.1038  ?   ?       ?      ? 
1 1 1   15   19    1 o   22.065   2.6386   18.239   3.8626   25.890   3.5956 -7.651571 5.277132 
1 1 1   15   19    2 o   46.441   2.0872   46.397   2.1516   46.484   3.5771 -0.8655930E-01 4.174335 
1 1 1   15   19    3 o   74.583   1.9976   76.254   2.6451   72.913   2.9942 3.340973 3.995263 
1 1 1   15   19    4 o   72.368   2.0213   71.167   2.6161   73.569   3.0821 -2.401680 4.042660 
1 1 1   15   19    5 o  110.671   2.6860  111.314   3.5539  110.027   4.0284 1.286537 5.371929 
1 1 1   15   19    6 o   97.314   2.4986   98.803   2.7478   95.824   4.1740 2.979218 4.997273 
1 1 1   15   19    7 o   18.615   3.1758   10.939   4.8218   26.291   4.1343 -15.35126 6.351548 
1 1 1   15   19    8 o   20.919   3.4568   15.883   5.5942   25.955   4.0622 -10.07182 6.913512 
1 1 1   15   19    9 o   52.837   2.3791   53.895   3.5215   51.778   3.2001 2.116867 4.758290 
1 1 1   15   19   10 o   49.315   3.8318   16.736   6.9226   81.894   3.2874 -65.15800 7.663544 
1 1 1   15   19   11 o  100.407   3.4494   95.540   4.6202  105.274   5.1233 -9.734062 6.898870 
1 1 1   15   19   12 o   57.449   2.7373   56.624   3.6569   58.273   4.0741 -1.648636 5.474657 
1 1 1   15   19   13 o   61.926   2.7631   60.454   3.8788   63.399   3.9363 -2.945137 5.526271 
1 1 1   15   19   14 o   41.264   3.7151   15.509   6.5002   67.020   3.5994 -51.51058 7.430249 
1 1 1   15   19   15 o   63.325   3.0707   65.944   3.9668   60.707   4.6884 5.237747 6.141341 
1 1 1   15   19   16 o   39.381   3.9260   17.054   6.7173   61.708   4.0661 -44.65413 7.852081 
1 1 1   15   19   17 o   50.893   3.1407   51.063   4.2388   50.722   4.6355 0.3414307 6.281359 
1 1 1   15   19   18 o   92.902   3.6569   90.389   4.9244   95.415   5.4075 -5.025764 7.313756 
1 1 1   15   19   19 o   38.289   4.2284   24.240   6.9884   52.338   4.7624 -28.09852 8.456817 
1 1 1   15   19   20 o   15.452   4.4121   10.695   5.1164   20.208   7.1895 -9.513413 8.824144 
1 1 1   15   19   21 o   22.696   4.7658   26.281   6.4016   19.111   7.0619 7.170046 9.531583 
1 1 1   15   19   22 o   85.618   3.9430   83.961   4.9162   87.275   6.1659 -3.314308 7.885903 
1 1 1   15   19   23 o   41.043   4.2168   30.945   6.7881   51.141   5.0049 -20.19635 8.433701 
1 1 1   15   19   24 o   34.429   4.2270   16.112   7.0497   52.746   4.6659 -36.63372 8.453919 
1 1 1   15   19   25 o   23.691   4.0002   11.802   5.5297   35.579   5.7818 -23.77744 8.000402 
1 1 1   15   19   26 o   35.235   4.2138   16.200   6.8393   54.269   4.9241 -38.06896 8.427535 
1 1 1   15   19   27 f   47.989   5.3416   46.293   9.3380   49.686   5.1896 -3.392471 10.68314 
1 1 1   15   19   28 o   35.782   4.8214   32.065   7.4559   39.498   6.1152 -7.432880 9.642888 
1 1 1   15   19   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   19   30 o   18.656   5.2976   16.435   7.1681   20.877   7.8023 -4.442165 10.59522 
1 1 1   15   19   31 o   22.079   5.3301   18.331   7.4047   25.826   7.6687 -7.495365 10.66013 
1 1 1   15   20    0 o   29.178   2.7532   29.178   2.7532  ?   ?       ?      ? 
1 1 1   15   20    1 o   32.865   2.4482   32.865   2.4482  ?   ?       ?      ? 
1 1 1   15   20    2 o   64.914   1.8855   67.290   2.3314   62.538   2.9638 4.751621 3.770916 
1 1 1   15   20    3 o   18.888   2.7776   22.267   3.3582   15.509   4.4251 6.758438 5.555151 
1 1 1   15   20    4 o   69.194   2.2084   71.592   3.2887   66.797   2.9483 4.794777 4.416754 
1 1 1   15   20    5 o   95.700   2.3918   95.808   3.4131   95.591   3.3516 0.2178879 4.783586 
1 1 1   15   20    6 o   36.476   2.0329   35.089   2.8232   37.862   2.9258 -2.773102 4.065793 
1 1 1   15   20    7 o   68.123   2.4940   81.666   2.5819   54.581   4.2677 27.08422 4.987905 
1 1 1   15   20    8 o  138.421   3.6480  141.191   4.3736  135.651   5.8398 5.539246 7.296047 
1 1 1   15   20    9 o   63.914   4.2861   30.625   7.9032   97.202   3.3202 -66.57700 8.572298 
1 1 1   15   20   10 o  117.115   3.9325  112.874   5.2380  121.356   5.8670 -8.481560 7.864994 
1 1 1   15   20   11 o   99.230   3.3962   95.341   4.7048  103.119   4.8992 -7.778366 6.792437 
1 1 1   15   20   12 f   23.647   3.9715   17.587   6.4681   29.708   4.6104 -12.12041 7.943099 
1 1 1   15   20   13 f   13.772   3.9631   17.491   6.4133   10.053   4.6576 7.438529 7.926120 
1 1 1   15   20   14 o   31.372   3.9595   20.440   6.6673   42.305   4.2731 -21.86563 7.919096 
1 1 1   15   20   15 o   45.315   3.1914   48.745   4.0649   41.885   4.9210 6.860775 6.382784 
1 1 1   15   20   16 o   57.759   2.9378   58.273   4.1017   57.245   4.2069 1.028507 5.875523 
1 1 1   15   20   17 o   37.148   4.0429   18.982   7.0129   55.314   4.0250 -36.33151 8.085839 
1 1 1   15   20   18 f   50.961   3.2236   48.652   4.4390   53.269   4.6757 -4.617737 6.447200 
1 1 1   15   20   19 o   33.317   4.0214   30.496   5.8758   36.139   5.4920 -5.642994 8.042831 
1 1 1   15   20   20 o   27.443   3.9660   13.755   6.0627   41.131   5.1149 -27.37616 7.932076 
1 1 1   15   20   21 o   14.627   4.7870   16.794   7.6119   12.460   5.8070 4.334229 9.574069 
1 1 1   15   20   22 o   66.850   3.4080   63.705   4.7528   69.995   4.8856 -6.289978 6.816055 
1 1 1   15   20   23 o   15.830   4.8058   15.404   6.6080   16.256   6.9797 -0.8527737 9.611546 
1 1 1   15   20   24 o   29.653   4.4583   17.455   7.1801   41.852   5.2869 -24.39746 8.916524 
1 1 1   15   20   25 f   19.075   5.0410   14.004   6.3331   24.145   7.8446 -10.14155 10.08195 
1 1 1   15   20   26 o   42.016   4.2046   16.652   7.4708   67.380   3.8600 -50.72756 8.409105 
1 1 1   15   20   27 o   26.424   5.4808   25.683   7.8730   27.165   7.6270 -1.481602 10.96158 
1 1 1   15   20   28 o   14.344   4.5885   13.729   6.2975   14.960   6.6753 -1.230786 9.177063 
1 1 1   15   20   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   20   30 o   19.571   7.5454  ?   ?    19.571   7.5454      ?      ? 
1 1 1   15   20   31 o   16.318   4.9857   17.090   7.0961   15.546   7.0054 1.544178 9.971465 
1 1 1   15   21    0 o   65.872   2.4226   65.872   2.4226  ?   ?       ?      ? 
1 1 1   15   21    1 o   92.480   3.0390   92.480   3.0390  ?   ?       ?      ? 
1 1 1   15   21    2 o   71.883   2.4808   71.883   2.4808  ?   ?       ?      ? 
1 1 1   15   21    3 f   39.290   1.9509   40.471   2.5263   38.109   2.9734 2.362270 3.901710 
1 1 1   15   21    4 o   29.090   2.3079   23.991   3.6429   34.188   2.8346 -10.19657 4.615809 
1 1 1   15   21    5 o   18.179   3.1982   15.220   4.7231   21.137   4.3137 -5.917450 6.396472 
1 1 1   15   21    6 o   64.646   2.0192   64.074   2.6670   65.219   3.0325 -1.144211 4.038408 
1 1 1   15   21    7 o  137.864   4.0221  135.335   4.3073  140.394   6.7939 -5.058578 8.044229 
1 1 1   15   21    8 o  142.736   4.3660  146.352   6.3311  139.119   6.0138 7.232666 8.732052 
1 1 1   15   21    9 o  145.977   4.1680  128.211   5.1491  163.743   6.5556 -35.53191 8.336035 
1 1 1   15   21   10 o  187.487   5.8251  190.551   7.7015  184.422   8.7415 6.128845 11.65016 
1 1 1   15   21   11 o  114.292   8.2436   42.072   14.816  186.512   7.2332 -144.4400 16.48714 
1 1 1   15   21   12 o   85.472   3.0597   80.528   4.2170   90.416   4.4344 -9.887611 6.119359 
1 1 1   15   21   13 o  130.837   4.9813  132.894   6.6808  128.780   7.3906 4.114243 9.962673 
1 1 1   15   21   14 o   35.544   3.4652   35.424   4.8435   35.664   4.9569 -0.2403336 6.930362 
1 1 1   15   21   15 o   33.094   3.4316   15.302   6.3228   50.886   2.6693 -35.58394 6.863221 
1 1 1   15   21   16 o   44.041   3.1497   40.709   4.6546   47.373   4.2447 -6.664082 6.299377 
1 1 1   15   21   17 o   30.057   4.3361   21.515   6.9968   38.598   5.1238 -17.08339 8.672291 
1 1 1   15   21   18 o   43.860   3.4454   41.029   4.9621   46.691   4.7812 -5.661770 6.890715 
1 1 1   15   21   19 o   64.391   3.3023   58.960   4.5751   69.821   4.7632 -10.86119 6.604509 
1 1 1   15   21   20 o   19.142   4.7491   14.546   6.3024   23.739   7.1059 -9.192374 9.498130 
1 1 1   15   21   21 f   45.292   4.4826   42.121   7.6441   48.464   4.6845 -6.343235 8.965280 
1 1 1   15   21   22 f   18.593   5.0140   17.441   6.8329   19.745   7.3399 -2.304064 10.02810 
1 1 1   15   21   23 o   21.270   5.1619   15.190   6.4863   27.351   8.0318 -12.16023 10.32385 
1 1 1   15   21   24 o   43.998   4.2596   16.973   7.2263   71.023   4.5118 -54.04976 8.519181 
1 1 1   15   21   25 o   38.341   4.3854   16.706   7.0706   59.976   5.1896 -43.26934 8.770750 
1 1 1   15   21   26 o   14.044   4.4769   13.962   6.1823   14.126   6.4768 -0.1641121 8.953704 
1 1 1   15   21   27 o   17.463   5.0313   18.787   7.1923   16.139   7.0376 2.648281 10.06269 
1 1 1   15   21   28 o   14.433   4.6100   12.044   5.7649   16.823   7.1955 -4.778890 9.220093 
1 1 1   15   21   29 o   14.411   6.6421   14.411   6.6421  ?   ?       ?      ? 
1 1 1   15   21   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   21   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   22    0 o   69.003   2.9360   69.003   2.9360  ?   ?       ?      ? 
1 1 1   15   22    1 o   34.767   2.6595   34.767   2.6595  ?   ?       ?      ? 
1 1 1   15   22    2 o   70.716   2.5665   70.716   2.5665  ?   ?       ?      ? 
1 1 1   15   22    3 o   76.254   2.1719   78.510   2.6370   73.998   3.4519 4.512108 4.343869 
1 1 1   15   22    4 o   31.592   2.1990   30.749   3.0591   32.434   3.1598 -1.685860 4.398003 
1 1 1   15   22    5 o   46.014   2.1268   40.992   3.0844   51.035   2.9292 -10.04235 4.253673 
1 1 1   15   22    6 o   53.549   1.9905   51.381   2.6845   55.717   2.9397 -4.336338 3.980959 
1 1 1   15   22    7 o   39.644   2.1897   39.745   2.7834   39.544   3.3812 0.2009735 4.379475 
1 1 1   15   22    8 o   49.533   1.8960   48.652   2.2639   50.414   3.0419 -1.761997 3.791918 
1 1 1   15   22    9 o   89.980   3.2608   91.289   5.3909   88.671   3.6701 2.618340 6.521567 
1 1 1   15   22   10 o   83.209   2.6991   83.142   3.2300   83.276   4.3253 -0.1346130 5.398283 
1 1 1   15   22   11 o   43.237   2.4880   38.013   3.2762   48.462   3.7454 -10.44849 4.976048 
1 1 1   15   22   12 o  140.740   4.8214  133.992   6.7328  147.488   6.9032 -13.49567 9.642814 
1 1 1   15   22   13 o   82.326   3.2507   77.755   4.3536   86.897   4.8284 -9.142509 6.501340 
1 1 1   15   22   14 o   14.725   4.1711   11.847   5.3873   17.604   6.3694 -5.756701 8.342246 
1 1 1   15   22   15 o   24.441   4.1056   16.368   6.3884   32.515   5.1586 -16.14654 8.211105 
1 1 1   15   22   16 o   32.669   3.9925   31.024   6.0261   34.315   5.2388 -3.291338 7.984934 
1 1 1   15   22   17 o   30.017   4.0178   14.429   6.2874   45.605   5.0038 -31.17603 8.035503 
1 1 1   15   22   18 o   61.708   3.2563   67.376   4.2768   56.041   4.9114 11.33559 6.512526 
1 1 1   15   22   19 o   73.423   3.5341   69.668   4.6100   77.178   5.3581 -7.510239 7.068295 
1 1 1   15   22   20 o   43.836   4.1400   17.584   7.2607   70.088   3.9803 -52.50343 8.280085 
1 1 1   15   22   21 o   15.905   4.6841   14.687   6.3358   17.123   6.9009 -2.436088 9.368279 
1 1 1   15   22   22 o   29.330   4.8214   28.046   6.8584   30.613   6.7784 -2.567030 9.642859 
1 1 1   15   22   23 o   17.800   4.8539   14.632   6.3670   20.969   7.3283 -6.336752 9.707821 
1 1 1   15   22   24 o   23.461   5.6081   12.783   5.8875   34.138   9.5467 -21.35500 11.21613 
1 1 1   15   22   25 o   60.851   3.5301   58.315   5.2063   63.387   4.7688 -5.071655 7.060205 
1 1 1   15   22   26 o   16.352   4.9123   16.353   6.8688   16.351   7.0244 0.2397537E-02 9.824567 
1 1 1   15   22   27 o   27.952   5.3139   15.469   6.8689   40.435   8.1097 -24.96548 10.62779 
1 1 1   15   22   28 o   15.554   4.7491   12.089   5.7751   19.018   7.5410 -6.929197 9.498298 
1 1 1   15   22   29 o   19.468   5.4205   18.679   7.4466   20.257   7.8788 -1.577496 10.84100 
1 1 1   15   22   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   23    0 o   20.390   4.0838   20.390   4.0838  ?   ?       ?      ? 
1 1 1   15   23    1 o   49.958   2.3899   49.958   2.3899  ?   ?       ?      ? 
1 1 1   15   23    2 o   15.545   4.6675   15.545   4.6675  ?   ?       ?      ? 
1 1 1   15   23    3 o   31.217   2.8443   31.217   2.8443  ?   ?       ?      ? 
1 1 1   15   23    4 o   47.943   2.2634   46.258   2.4778   49.629   3.7884 -3.370872 4.526754 
1 1 1   15   23    5 o   76.161   2.1498   77.529   2.4823   74.793   3.5107 2.736458 4.299674 
1 1 1   15   23    6 o   35.272   2.2785   31.828   3.2869   38.717   3.1564 -6.889744 4.557004 
1 1 1   15   23    7 o   29.011   2.2671   29.249   2.5381   28.772   3.7571 0.4772758 4.534100 
1 1 1   15   23    8 o   48.536   2.0653   48.593   2.5634   48.478   3.2389 0.1148148 4.130550 
1 1 1   15   23    9 o   18.240   3.8093   17.682   5.1114   18.798   5.6495 -1.115294 7.618615 
1 1 1   15   23   10 o   23.590   3.4857   25.094   4.1070   22.085   5.6332 3.009317 6.971408 
1 1 1   15   23   11 o   81.021   2.7345   78.315   3.0811   83.726   4.5184 -5.410828 5.468950 
1 1 1   15   23   12 o  122.277   4.1470  122.725   5.4044  121.828   6.2914 0.8968811 8.293943 
1 1 1   15   23   13 o   60.246   2.9609   59.435   4.0188   61.057   4.3495 -1.622658 5.921875 
1 1 1   15   23   14 o   17.753   4.3494   15.287   6.1850   20.219   6.1169 -4.932369 8.698889 
1 1 1   15   23   15 o   22.570   4.4585   22.857   6.0650   22.284   6.5367 0.5727406 8.917001 
1 1 1   15   23   16 o   37.084   3.6267   31.394   5.6119   42.774   4.5955 -11.37988 7.253373 
1 1 1   15   23   17 o   17.518   4.6270   14.200   6.2283   20.837   6.8444 -6.637301 9.254043 
1 1 1   15   23   18 o   33.103   4.1470   30.967   6.2165   35.240   5.4905 -4.272993 8.294012 
1 1 1   15   23   19 o   28.975   4.4282   18.890   7.0642   39.060   5.3418 -20.17034 8.856495 
1 1 1   15   23   20 o   30.270   4.4150   27.002   7.0516   33.538   5.3144 -6.536205 8.829909 
1 1 1   15   23   21 o   16.949   4.8609   18.760   7.1654   15.138   6.5705 3.621343 9.721899 
1 1 1   15   23   22 o   24.875   4.5636   15.912   6.6099   33.838   6.2940 -17.92554 9.127221 
1 1 1   15   23   23 o   30.340   4.1950   15.463   6.7490   45.217   4.9844 -29.75442 8.390071 
1 1 1   15   23   24 o   14.571   4.6206   15.466   6.8121   13.676   6.2446 1.790243 9.241192 
1 1 1   15   23   25 o   30.493   4.8046   22.903   7.6519   38.083   5.8125 -15.17955 9.609163 
1 1 1   15   23   26 o   17.740   5.2050   14.136   6.4452   21.345   8.1748 -7.208976 10.41000 
1 1 1   15   23   27 o   23.721   5.3759   16.557   6.9602   30.885   8.1950 -14.32822 10.75181 
1 1 1   15   23   28 o   28.249   6.3972   28.095   10.246   28.404   7.6633 -0.3088741 12.79443 
1 1 1   15   23   29 f   20.128   5.6555   19.606   7.8483   20.649   8.1452 -1.043011 11.31106 
1 1 1   15   23   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   24    0 f   65.279   2.5394   65.279   2.5394  ?   ?       ?      ? 
1 1 1   15   24    1 o   19.061   4.4952   19.061   4.4952  ?   ?       ?      ? 
1 1 1   15   24    2 o   28.695   3.1435   28.695   3.1435  ?   ?       ?      ? 
1 1 1   15   24    3 o   46.724   2.4731   46.724   2.4731  ?   ?       ?      ? 
1 1 1   15   24    4 o   40.608   2.5549   40.608   2.5549  ?   ?       ?      ? 
1 1 1   15   24    5 o   21.348   3.2240   16.669   4.9105   26.028   4.1789 -9.358543 6.447915 
1 1 1   15   24    6 o   14.747   3.5881   13.134   4.9027   16.361   5.2404 -3.226874 7.176208 
1 1 1   15   24    7 o   46.533   2.1847   48.877   2.6309   44.189   3.4885 4.687160 4.369380 
1 1 1   15   24    8 o   35.653   2.5029   31.306   3.4587   39.999   3.6188 -8.692709 5.005849 
1 1 1   15   24    9 o   70.356   2.3290   68.825   2.6327   71.887   3.8427 -3.061882 4.658077 
1 1 1   15   24   10 f   68.998   2.6825   68.411   3.8409   69.585   3.7458 -1.173645 5.365011 
1 1 1   15   24   11 o   58.270   2.3776   59.477   2.7550   57.064   3.8759 2.412643 4.755288 
1 1 1   15   24   12 o   15.553   3.9046   16.112   5.3089   14.995   5.7270 1.117311 7.809144 
1 1 1   15   24   13 o   54.306   2.5016   54.117   2.4674   54.496   4.3524 -0.3789673 5.003137 
1 1 1   15   24   14 o   16.215   4.0072   14.002   5.0628   18.428   6.2129 -4.426180 8.014441 
1 1 1   15   24   15 o   15.395   4.3557   17.229   6.5199   13.561   5.7776 3.667992 8.711495 
1 1 1   15   24   16 f   17.163   4.0888   12.298   5.5122   22.028   6.0404 -9.729711 8.177523 
1 1 1   15   24   17 o   19.555   4.7231   22.268   6.8769   16.841   6.4760 5.427114 9.446217 
1 1 1   15   24   18 o   14.841   4.4167   14.800   6.2055   14.883   6.2867 -0.8245659E-01 8.833457 
1 1 1   15   24   19 o   21.732   5.7002   23.742   8.8901   19.721   7.1368 4.020376 11.40035 
1 1 1   15   24   20 o   18.101   4.8939   18.870   7.1060   17.332   6.7309 1.537443 9.787718 
1 1 1   15   24   21 o   31.504   4.3261   18.127   7.2574   44.880   4.7108 -26.75318 8.652257 
1 1 1   15   24   22 o   81.622   5.0311   79.960   8.3459   83.284   5.6210 -3.324600 10.06224 
1 1 1   15   24   23 o   38.707   3.8794   36.214   5.8057   41.199   5.1470 -4.985134 7.758708 
1 1 1   15   24   24 o   27.381   4.1611   14.125   6.2730   40.638   5.4690 -26.51363 8.322271 
1 1 1   15   24   25 o   12.835   5.9935   12.835   5.9935  ?   ?       ?      ? 
1 1 1   15   24   26 o   16.826   5.2546   17.799   8.0886   15.852   6.7094 1.947245 10.50911 
1 1 1   15   24   27 o   16.488   4.9289   16.121   6.9619   16.855   6.9790 -0.7343006 9.857745 
1 1 1   15   24   28 o   13.704   4.4566   14.058   6.4224   13.349   6.1805 0.7087326 8.913240 
1 1 1   15   24   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   25    0 o   27.203   3.3433   27.203   3.3433  ?   ?       ?      ? 
1 1 1   15   25    1 o   13.193   4.3800   13.193   4.3800  ?   ?       ?      ? 
1 1 1   15   25    2 o   26.228   3.4716   26.228   3.4716  ?   ?       ?      ? 
1 1 1   15   25    3 o   45.186   2.6334   45.186   2.6334  ?   ?       ?      ? 
1 1 1   15   25    4 o   51.490   2.7298   51.490   2.7298  ?   ?       ?      ? 
1 1 1   15   25    5 o  104.369   3.6958  104.369   3.6958  ?   ?       ?      ? 
1 1 1   15   25    6 o   78.361   2.4353   76.410   2.9942   80.313   3.8416 -3.903831 4.870652 
1 1 1   15   25    7 o   42.035   2.2085   39.172   3.0168   44.898   3.2263 -5.725605 4.417058 
1 1 1   15   25    8 o   39.940   2.5416   37.552   2.9477   42.328   4.1412 -4.776554 5.083191 
1 1 1   15   25    9 o   36.243   2.6096   32.453   3.5557   40.034   3.8205 -7.581161 5.219175 
1 1 1   15   25   10 o   17.995   3.5002   22.979   4.4682   13.011   5.3890 9.968822 7.000371 
1 1 1   15   25   11 o   26.220   3.3141   22.867   4.7498   29.572   4.6231 -6.704479 6.628239 
1 1 1   15   25   12 o   25.385   3.5067   28.706   3.7549   22.064   5.9236 6.641958 7.013426 
1 1 1   15   25   13 o   51.386   2.4657   49.446   3.1325   53.326   3.8086 -3.880219 4.931360 
1 1 1   15   25   14 o   47.159   2.5745   53.233   2.3646   41.085   4.5740 12.14825 5.149083 
1 1 1   15   25   15 o   38.922   2.8671   31.445   3.7596   46.400   4.3297 -14.95571 5.734132 
1 1 1   15   25   16 o   14.956   4.3965   14.001   6.1008   15.911   6.3322 -1.909844 8.792954 
1 1 1   15   25   17 o   17.220   4.3077   11.980   5.4614   22.460   6.6631 -10.47992 8.615363 
1 1 1   15   25   18 o   41.331   3.3554   38.666   5.1597   43.996   4.2910 -5.330791 6.710783 
1 1 1   15   25   19 o   14.264   4.3971   14.923   6.4821   13.604   5.9431 1.319198 8.794199 
1 1 1   15   25   20 o   17.090   4.7608   20.364   7.3542   13.815   6.0479 6.549256 9.521578 
1 1 1   15   25   21 o   23.591   4.9944   22.521   7.2736   24.662   6.8463 -2.141220 9.988796 
1 1 1   15   25   22 o   40.103   4.1317   36.030   6.6416   44.176   4.9164 -8.145481 8.263307 
1 1 1   15   25   23 o   15.329   4.7210   15.458   6.7296   15.200   6.6230 0.2582703 9.442053 
1 1 1   15   25   24 o   28.439   5.7421   25.712   9.4286   31.166   6.5566 -5.454115 11.48422 
1 1 1   15   25   25 o   16.239   4.7657   14.618   6.5104   17.860   6.9614 -3.242075 9.531341 
1 1 1   15   25   26 o   16.539   4.9429   15.597   6.8474   17.480   7.1304 -1.882646 9.885820 
1 1 1   15   25   27 f   16.127   4.8553   15.985   6.9030   16.270   6.8296 -0.2846699 9.710533 
1 1 1   15   25   28 o   17.418   4.7440   11.841   5.6901   22.996   7.5923 -11.15476 9.487908 
1 1 1   15   26    0 o   25.781   3.5844   25.781   3.5844  ?   ?       ?      ? 
1 1 1   15   26    1 o   13.992   5.0049   13.992   5.0049  ?   ?       ?      ? 
1 1 1   15   26    2 o   31.574   2.7299   31.574   2.7299  ?   ?       ?      ? 
1 1 1   15   26    3 o   14.547   4.9533   14.547   4.9533  ?   ?       ?      ? 
1 1 1   15   26    4 o   18.498   4.5698   18.498   4.5698  ?   ?       ?      ? 
1 1 1   15   26    5 o   51.706   2.6648   51.706   2.6648  ?   ?       ?      ? 
1 1 1   15   26    6 o   40.820   2.8197   40.820   2.8197  ?   ?       ?      ? 
1 1 1   15   26    7 o   14.595   3.4661   16.942   4.7688   12.248   5.0313 4.694694 6.932176 
1 1 1   15   26    8 o   22.671   3.4654   22.207   4.5612   23.135   5.2183 -0.9279156 6.930705 
1 1 1   15   26    9 o   25.419   3.2278   26.370   4.0056   24.468   5.0627 1.901861 6.455647 
1 1 1   15   26   10 o   14.679   3.8583   14.612   5.2754   14.746   5.6318 -0.1338034 7.716670 
1 1 1   15   26   11 o   49.570   2.4038   47.921   2.5711   51.218   4.0623 -3.296104 4.807589 
1 1 1   15   26   12 o   21.261   3.8019   24.227   4.6206   18.294   6.0388 5.932785 7.603741 
1 1 1   15   26   13 o   20.866   3.4947   18.419   5.4322   23.314   4.3980 -4.894854 6.989385 
1 1 1   15   26   14 o   17.320   4.1403   16.903   5.0835   17.737   6.5366 -0.8344994 8.280637 
1 1 1   15   26   15 o   26.280   3.8561   27.286   5.0589   25.273   5.8212 2.012552 7.712238 
1 1 1   15   26   16 o   15.229   4.1351   14.724   5.3054   15.733   6.3442 -1.009136 8.270247 
1 1 1   15   26   17 o   44.039   2.8604   41.996   3.6536   46.082   4.4020 -4.085716 5.720725 
1 1 1   15   26   18 o   21.026   5.2818   15.007   6.4327   27.045   8.3792 -12.03789 10.56362 
1 1 1   15   26   19 o   29.843   5.8039   32.154   9.3616   27.532   6.8630 4.621031 11.60777 
1 1 1   15   26   20 o   31.307   4.5246   26.724   7.3823   35.891   5.2336 -9.166708 9.049253 
1 1 1   15   26   21 f   29.238   4.2226   15.890   6.7918   42.586   5.0194 -26.69608 8.445269 
1 1 1   15   26   22 o   18.583   4.8805   21.735   7.2943   15.431   6.4860 6.303571 9.760925 
1 1 1   15   26   23 o   35.426   4.2716   37.155   5.9169   33.698   6.1625 3.457264 8.543171 
1 1 1   15   26   24 o   23.666   5.2636   17.231   7.3026   30.101   7.5825 -12.86987 10.52722 
1 1 1   15   26   25 o   14.120   4.3746   11.097   5.4095   17.144   6.8766 -6.047226 8.749279 
1 1 1   15   26   26 o   12.947   4.2664   14.023   6.3733   11.870   5.6737 2.152899 8.532871 
1 1 1   15   26   27 o   12.628   4.2215   13.667   6.3630   11.588   5.5495 2.078446 8.443032 
1 1 1   15   27    0 o   56.262   2.6852   56.262   2.6852  ?   ?       ?      ? 
1 1 1   15   27    1 o   17.433   5.0713   17.433   5.0713  ?   ?       ?      ? 
1 1 1   15   27    2 o   14.984   5.1759   14.984   5.1759  ?   ?       ?      ? 
1 1 1   15   27    3 o   17.870   5.0985   17.870   5.0985  ?   ?       ?      ? 
1 1 1   15   27    4 o   14.386   5.2160   14.386   5.2160  ?   ?       ?      ? 
1 1 1   15   27    5 o   26.742   3.7552   26.742   3.7552  ?   ?       ?      ? 
1 1 1   15   27    6 o   10.638   4.6278   10.638   4.6278  ?   ?       ?      ? 
1 1 1   15   27    7 o   24.842   3.8251   24.842   3.8251  ?   ?       ?      ? 
1 1 1   15   27    8 o   34.280   2.5517   35.933   3.1569   32.628   4.0099 3.305325 5.103439 
1 1 1   15   27    9 o   17.901   3.6253   19.753   4.5691   16.048   5.6297 3.705559 7.250544 
1 1 1   15   27   10 o   67.132   2.5172   65.078   3.2619   69.187   3.8346 -4.109268 5.034302 
1 1 1   15   27   11 o   46.089   2.4063   47.954   2.9402   44.224   3.8101 3.729649 4.812618 
1 1 1   15   27   12 o   27.563   3.5722   25.319   5.1824   29.807   4.9179 -4.488094 7.144410 
1 1 1   15   27   13 o   45.997   2.3366   46.758   2.7022   45.237   3.8126 1.520935 4.673120 
1 1 1   15   27   14 o   21.557   4.3327   20.971   6.0388   22.142   6.2145 -1.171297 8.665318 
1 1 1   15   27   15 o   18.442   4.3888   20.087   5.8112   16.797   6.5784 3.289608 8.777521 
1 1 1   15   27   16 o   29.542   3.7808   31.826   4.2312   27.257   6.2668 4.568707 7.561506 
1 1 1   15   27   17 o   11.229   3.5464   11.083   4.7334   11.375   5.2822 -0.2921124 7.092709 
1 1 1   15   27   18 o   27.570   4.1853   28.514   5.2991   26.626   6.4797 1.888168 8.370601 
1 1 1   15   27   19 o   18.956   4.4906   20.902   6.1477   17.009   6.5474 3.893167 8.981228 
1 1 1   15   27   20 o   22.431   6.2215   24.256   9.2753   20.606   8.2944 3.649790 12.44302 
1 1 1   15   27   21 o   26.382   5.6883   28.412   7.3615   24.353   8.6739 4.059519 11.37664 
1 1 1   15   27   22 o   14.383   4.4905   15.783   6.7149   12.982   5.9638 2.800982 8.980926 
1 1 1   15   27   23 o   26.694   4.7793   14.387   6.5295   39.001   6.9809 -24.61415 9.558578 
1 1 1   15   27   24 o   14.155   4.5505   14.281   6.5285   14.028   6.3410 0.2533026 9.101038 
1 1 1   15   27   25 o   29.677   5.3665   33.870   6.9482   25.483   8.1806 8.387001 10.73309 
1 1 1   15   27   26 o   26.536   5.2092   16.688   7.1385   36.385   7.5886 -19.69710 10.41849 
1 1 1   15   28    0 o   20.411   4.4848   20.411   4.4848  ?   ?       ?      ? 
1 1 1   15   28    1 o   21.540   4.5207   21.540   4.5207  ?   ?       ?      ? 
1 1 1   15   28    2 o   29.516   3.6152   29.516   3.6152  ?   ?       ?      ? 
1 1 1   15   28    3 o   39.273   3.2479   39.273   3.2479  ?   ?       ?      ? 
1 1 1   15   28    4 o   42.451   2.9902   42.451   2.9902  ?   ?       ?      ? 
1 1 1   15   28    5 o   57.506   3.2708   57.506   3.2708  ?   ?       ?      ? 
1 1 1   15   28    6 o   30.455   3.5262   30.455   3.5262  ?   ?       ?      ? 
1 1 1   15   28    7 o   32.099   3.3984   32.099   3.3984  ?   ?       ?      ? 
1 1 1   15   28    8 o   38.216   2.9894   38.216   2.9894  ?   ?       ?      ? 
1 1 1   15   28    9 o   36.244   2.2841   34.677   2.8993   37.810   3.5303 -3.133911 4.568237 
1 1 1   15   28   10 o   29.351   3.7809   23.443   6.6158   35.259   3.6621 -11.81578 7.561766 
1 1 1   15   28   11 o   28.773   3.3446   35.305   3.8001   22.241   5.5050 13.06363 6.689245 
1 1 1   15   28   12 o   34.105   2.9480   28.285   4.5986   39.924   3.6901 -11.63822 5.896091 
1 1 1   15   28   13 o   22.446   3.8043   19.731   4.8643   25.160   5.8506 -5.429045 7.608605 
1 1 1   15   28   14 o   13.645   4.0622   14.159   5.6641   13.130   5.8244 1.028878 8.124371 
1 1 1   15   28   15 o   22.822   4.3463   22.750   5.3351   22.894   6.8628 -0.1447563 8.692668 
1 1 1   15   28   16 o   45.975   2.8350   48.720   3.4617   43.231   4.4905 5.489231 5.669909 
1 1 1   15   28   17 o   25.186   4.1463   20.214   6.1523   30.158   5.5604 -9.943716 8.292650 
1 1 1   15   28   18 o   31.578   3.5396   30.910   3.9917   32.246   5.8464 -1.335840 7.079142 
1 1 1   15   28   19 o   34.447   3.3868   37.489   3.7483   31.404   5.6419 6.085340 6.773537 
1 1 1   15   28   20 o   39.845   3.9511   26.602   6.5059   53.088   4.4853 -26.48574 7.902182 
1 1 1   15   28   21 f   22.579   4.6011   27.475   5.9608   17.683   7.0105 9.792255 9.202109 
1 1 1   15   28   22 f   19.508   5.1644   17.409   7.2352   21.606   7.3712 -4.197084 10.32872 
1 1 1   15   28   23 o   20.305   4.9432   15.209   6.7084   25.401   7.2620 -10.19166 9.886362 
1 1 1   15   28   24 o   13.900   4.4159   15.485   6.7607   12.314   5.6828 3.171769 8.831824 
1 1 1   15   28   25 o   18.320   5.1866   20.029   7.7027   16.610   6.9479 3.418707 10.37327 
1 1 1   15   29    0 o   12.244   4.9723   12.244   4.9723  ?   ?       ?      ? 
1 1 1   15   29    1 o   13.910   5.1573   13.910   5.1573  ?   ?       ?      ? 
1 1 1   15   29    2 o   12.364   5.0494   12.364   5.0494  ?   ?       ?      ? 
1 1 1   15   29    3 o   16.297   5.6362   16.297   5.6362  ?   ?       ?      ? 
1 1 1   15   29    4 o   15.280   5.4436   15.280   5.4436  ?   ?       ?      ? 
1 1 1   15   29    5 o   26.167   3.3942   26.167   3.3942  ?   ?       ?      ? 
1 1 1   15   29    6 o   18.411   4.6164   18.411   4.6164  ?   ?       ?      ? 
1 1 1   15   29    7 o   26.239   3.3844   26.239   3.3844  ?   ?       ?      ? 
1 1 1   15   29    8 o   18.296   4.9062   18.296   4.9062  ?   ?       ?      ? 
1 1 1   15   29    9 o   30.949   3.5450   30.949   3.5450  ?   ?       ?      ? 
1 1 1   15   29   10 o   17.483   3.9844   21.126   5.7490   13.840   5.5182 7.286523 7.968816 
1 1 1   15   29   11 o   33.428   2.8373   34.505   4.0521   32.351   3.9727 2.153278 5.674673 
1 1 1   15   29   12 o   19.348   3.9596   16.337   5.9213   22.359   5.2587 -6.021482 7.919292 
1 1 1   15   29   13 o   20.409   3.6066   27.611   4.5681   13.208   5.5823 14.40297 7.213155 
1 1 1   15   29   14 o   27.120   4.6309   28.035   4.6384   26.205   8.0166 1.829878 9.261800 
1 1 1   15   29   15 f   22.443   4.4062   18.039   6.2953   26.846   6.1666 -8.806829 8.812376 
1 1 1   15   29   16 o   19.831   4.5789   20.877   6.1229   18.784   6.8101 2.093163 9.157858 
1 1 1   15   29   17 o   16.666   4.4149   17.523   6.1256   15.810   6.3595 1.713316 8.829841 
1 1 1   15   29   18 o   22.275   4.5117   21.075   6.2084   23.474   6.5481 -2.399466 9.023408 
1 1 1   15   29   19 o   26.460   3.9985   23.556   4.7221   29.365   6.4539 -5.808903 7.996954 
1 1 1   15   29   20 o   13.229   4.0713   10.820   4.7834   15.639   6.5894 -4.818288 8.142562 
1 1 1   15   29   21 o   14.091   4.1419   16.423   6.2495   11.760   5.4374 4.662843 8.283826 
1 1 1   15   29   22 o   17.179   4.6029   18.541   6.4996   15.817   6.5194 2.723946 9.205865 
1 1 1   15   29   23 o   14.953   4.1790   15.754   5.6778   14.151   6.1334 1.602415 8.358001 
1 1 1   15   29   24 o   12.386   3.9512   10.177   4.6758   14.594   6.3706 -4.417493 7.902417 
1 1 1   15   30    0 o   15.632   5.5916   15.632   5.5916  ?   ?       ?      ? 
1 1 1   15   30    1 o   38.787   3.6877   38.787   3.6877  ?   ?       ?      ? 
1 1 1   15   30    2 o   19.366   5.8192   19.366   5.8192  ?   ?       ?      ? 
1 1 1   15   30    3 o   11.761   4.8011   11.761   4.8011  ?   ?       ?      ? 
1 1 1   15   30    4 o   46.177   3.5840   46.177   3.5840  ?   ?       ?      ? 
1 1 1   15   30    5 o   34.742   3.6854   34.742   3.6854  ?   ?       ?      ? 
1 1 1   15   30    6 o   20.742   5.5070   20.742   5.5070  ?   ?       ?      ? 
1 1 1   15   30    7 f   27.999   4.1048   27.999   4.1048  ?   ?       ?      ? 
1 1 1   15   30    8 o   16.538   5.8833   16.538   5.8833  ?   ?       ?      ? 
1 1 1   15   30    9 o   11.260   4.8041   11.260   4.8041  ?   ?       ?      ? 
1 1 1   15   30   10 o   13.875   5.7084   13.875   5.7084  ?   ?       ?      ? 
1 1 1   15   30   11 o   25.946   3.6428   27.049   5.0876   24.843   5.2152 2.205853 7.285677 
1 1 1   15   30   12 o   34.355   3.4746   28.385   5.6927   40.325   3.9857 -11.93981 6.949280 
1 1 1   15   30   13 o   32.841   3.2817   34.637   4.1672   31.046   5.0708 3.590729 6.563438 
1 1 1   15   30   14 o   17.923   4.4041   18.753   6.1591   17.093   6.2969 1.659353 8.808222 
1 1 1   15   30   15 o   14.385   4.0456   12.464   5.4731   16.307   5.9591 -3.842747 8.091127 
1 1 1   15   30   16 o   19.294   4.7008   18.289   6.3457   20.300   6.9369 -2.011269 9.401536 
1 1 1   15   30   17 o   14.728   4.2539   12.426   5.4885   17.029   6.5007 -4.602395 8.507803 
1 1 1   15   30   18 o   15.796   4.4500   16.014   6.2544   15.578   6.3320 0.4351912 8.900080 
1 1 1   15   30   19 o   17.008   4.3177   14.911   5.3574   19.105   6.7727 -4.194679 8.635448 
1 1 1   15   30   20 o   22.770   4.2203   25.098   4.6824   20.441   7.0228 4.656771 8.440624 
1 1 1   15   30   21 o   24.779   4.5888   22.730   5.4303   26.828   7.3988 -4.097879 9.177697 
1 1 1   15   30   22 o   17.218   4.4632   13.416   5.3777   21.020   7.1247 -7.603772 8.926408 
1 1 1   15   31    0 o   13.129   5.2515   13.129   5.2515  ?   ?       ?      ? 
1 1 1   15   31    1 o   19.191   5.8872   19.191   5.8872  ?   ?       ?      ? 
1 1 1   15   31    2 o   18.265   5.8275   18.265   5.8275  ?   ?       ?      ? 
1 1 1   15   31    3 o   21.102   5.8370   21.102   5.8370  ?   ?       ?      ? 
1 1 1   15   31    4 o   21.560   5.9450   21.560   5.9450  ?   ?       ?      ? 
1 1 1   15   31    5 o   13.707   5.5708   13.707   5.5708  ?   ?       ?      ? 
1 1 1   15   31    6 o   25.556   4.7247   25.556   4.7247  ?   ?       ?      ? 
1 1 1   15   31    7 o   19.687   5.5033   19.687   5.5033  ?   ?       ?      ? 
1 1 1   15   31    8 o   17.221   6.3106   17.221   6.3106  ?   ?       ?      ? 
1 1 1   15   31    9 o   14.580   5.6698   14.580   5.6698  ?   ?       ?      ? 
1 1 1   15   31   10 o   29.268   3.7995   29.268   3.7995  ?   ?       ?      ? 
1 1 1   15   31   11 o   23.291   6.0279   23.291   6.0279  ?   ?       ?      ? 
1 1 1   15   31   12 o   16.549   4.2048   19.256   6.2701   13.842   5.6044 5.413612 8.409692 
1 1 1   15   31   13 o   24.329   3.7314   23.682   4.7840   24.975   5.7278 -1.292906 7.462848 
1 1 1   15   31   14 o   18.437   4.9456   16.908   6.2041   19.965   7.7036 -3.057287 9.891208 
1 1 1   15   31   15 o   17.158   4.1738   21.269   6.1778   13.047   5.6139 8.222239 8.347526 
1 1 1   15   31   16 o   17.766   4.4440   19.326   6.2483   16.206   6.3209 3.119930 8.887953 
1 1 1   15   31   17 o   14.320   4.5182   16.453   7.0863   12.188   5.6073 4.264957 9.036430 
1 1 1   15   31   18 o   18.540   4.7405   22.727   7.1517   14.354   6.2243 8.373387 9.480921 
1 1 1   15   31   19 o   15.320   4.0830   17.461   5.5999   13.180   5.9435 4.281364 8.166032 
1 1 1   15   32    4 f   24.031   5.7401   24.031   5.7401  ?   ?       ?      ? 
1 1 1   15   32    5 o   19.545   5.9584   19.545   5.9584  ?   ?       ?      ? 
1 1 1   15   32    6 o   23.386   4.8149   23.386   4.8149  ?   ?       ?      ? 
1 1 1   15   32    7 o   10.144   4.4681   10.144   4.4681  ?   ?       ?      ? 
1 1 1   15   32    8 o   15.636   5.7430   15.636   5.7430  ?   ?       ?      ? 
1 1 1   15   32    9 o   14.041   5.5794   14.041   5.5794  ?   ?       ?      ? 
1 1 1   15   32   10 o   14.004   6.1344   14.004   6.1344  ?   ?       ?      ? 
1 1 1   15   32   11 o   16.674   6.0876   16.674   6.0876  ?   ?       ?      ? 
1 1 1   15   32   12 o   21.821   6.0907   21.821   6.0907  ?   ?       ?      ? 
1 1 1   15   32   13 o   17.386   4.1723   16.229   5.6315   18.542   6.1578 -2.313236 8.344606 
1 1 1   15   32   14 o   18.374   4.3396   19.940   6.3345   16.807   5.9331 3.132494 8.679153 
1 1 1   15   32   15 o   15.165   3.9262   16.496   5.4922   13.835   5.6120 2.660013 7.852362 
1 1 1   15   32   16 o   18.882   4.4008   17.602   6.2544   20.162   6.1927 -2.560007 8.801550 
1 1 1   16  -17    0 o   21.271   5.1972   19.552   7.8618   22.991   6.7996 -3.438675 10.39433 
1 1 1   16  -17    1 o   21.042   4.9964   20.711   5.9667   21.374   8.0159 -0.6634979 9.992858 
1 1 1   16  -17    2 o   26.692   5.3300   26.828   7.6453   26.557   7.4286 0.2703552 10.65994 
1 1 1   16  -17    3 o   15.685   4.7565   14.788   6.5816   16.582   6.8686 -1.794232 9.512913 
1 1 1   16  -16    0 o   20.266   5.5166   19.832   7.8109   20.700   7.7925 -0.8673878 11.03326 
1 1 1   16  -16    1 o   20.414   4.6432   20.988   5.1178   19.840   7.7489 1.147917 9.286392 
1 1 1   16  -16    2 o   18.560   4.8913   16.454   6.9192   20.666   6.9155 -4.211594 9.782650 
1 1 1   16  -16    3 o   13.292   4.2718   15.755   6.7978   10.829   5.1753 4.926517 8.543618 
1 1 1   16  -16    4 o   18.781   4.9560   20.184   6.0623   17.377   7.8420 2.806728 9.912014 
1 1 1   16  -16    5 o   17.063   4.7481   16.925   6.0092   17.201   7.3529 -0.2764893 9.496109 
1 1 1   16  -16    6 o   15.475   4.8289   16.743   7.1221   14.206   6.5230 2.537437 9.657795 
1 1 1   16  -15    0 o   31.642   5.3616   34.258   7.6718   29.025   7.4920 5.233648 10.72318 
1 1 1   16  -15    1 o   40.887   4.0067   40.736   6.4010   41.037   4.8211 -0.3006897 8.013476 
1 1 1   16  -15    2 o   20.079   4.9956   19.522   7.3130   20.635   6.8075 -1.113308 9.991109 
1 1 1   16  -15    3 o   19.484   5.1818   18.053   5.8881   20.916   8.5285 -2.863232 10.36364 
1 1 1   16  -15    4 o   15.484   4.6688   15.540   6.7841   15.428   6.4162 0.1113844 9.337606 
1 1 1   16  -15    5 o   29.378   5.1678   28.705   7.5449   30.050   7.0640 -1.345295 10.33565 
1 1 1   16  -15    6 o   35.906   5.5778   42.646   5.7537   29.165   9.5574 13.48079 11.15569 
1 1 1   16  -15    7 o   16.592   5.2855   13.204   6.1637   19.981   8.5880 -6.777116 10.57095 
1 1 1   16  -15    8 o   16.947   4.9892   17.979   7.2165   15.915   6.8914 2.064407 9.978444 
1 1 1   16  -15    9 o   13.798   4.4747   12.199   5.8438   15.398   6.7782 -3.199064 8.949484 
1 1 1   16  -14    0 o   13.440   4.1849   9.4069   4.3836   17.473   7.1300 -8.066388 8.369709 
1 1 1   16  -14    1 o   21.762   4.9975   21.719   7.6518   21.805   6.4303 -0.8629036E-01 9.994932 
1 1 1   16  -14    2 o   33.684   4.5790   33.968   4.2115   33.399   8.1321 0.5691605 9.157924 
1 1 1   16  -14    3 o   18.129   5.3647   16.424   6.9025   19.834   8.2143 -3.409641 10.72937 
1 1 1   16  -14    4 o   12.575   4.1192   13.415   6.2023   11.735   5.4226 1.680900 8.238499 
1 1 1   16  -14    5 o   24.779   4.6877   30.232   4.4603   19.327   8.2465 10.90530 9.375426 
1 1 1   16  -14    6 o   27.560   4.3218   31.623   4.3798   23.497   7.4518 8.125830 8.643579 
1 1 1   16  -14    7 o   19.327   4.5371   21.963   5.9592   16.691   6.8431 5.272177 9.074124 
1 1 1   16  -14    8 o   16.317   4.4151   18.454   6.0707   14.180   6.4124 4.273924 8.830200 
1 1 1   16  -14    9 o   17.482   4.8560   18.023   5.8724   16.940   7.7354 1.083071 9.711909 
1 1 1   16  -14   10 o   13.572   4.1099   14.746   5.7239   12.399   5.8994 2.346980 8.219891 
1 1 1   16  -14   11 o   15.626   4.5803   13.867   5.6627   17.385   7.2008 -3.517834 9.160671 
1 1 1   16  -13    0 f   74.032   2.8994   76.363   3.6622   71.702   4.4961 4.660812 5.798813 
1 1 1   16  -13    1 o   67.888   4.2937   66.621   6.5118   69.155   5.5984 -2.534103 8.587465 
1 1 1   16  -13    2 o   23.329   5.4585   26.008   7.2070   20.650   8.1999 5.357693 10.91698 
1 1 1   16  -13    3 o   25.336   4.8342   28.872   6.9544   21.800   6.7168 7.071102 9.668471 
1 1 1   16  -13    4 o   46.514   3.8464   44.547   3.6291   48.482   6.7830 -3.934811 7.692785 
1 1 1   16  -13    5 o   16.037   4.7183   15.398   6.6331   16.675   6.7119 -1.276855 9.436509 
1 1 1   16  -13    6 o   21.199   5.0742   22.756   7.4378   19.643   6.9042 3.112436 10.14834 
1 1 1   16  -13    7 o   45.985   4.8801   46.890   5.4066   45.079   8.1260 1.811531 9.760242 
1 1 1   16  -13    8 o   40.549   4.0667   37.557   5.9713   43.542   5.5223 -5.985023 8.133380 
1 1 1   16  -13    9 o   20.162   5.3386   19.091   7.3682   21.232   7.7274 -2.141203 10.67725 
1 1 1   16  -13   10 o   16.359   4.8523   18.919   7.3905   13.798   6.2897 5.121115 9.704637 
1 1 1   16  -13   11 f   17.596   5.1516   17.520   7.2956   17.672   7.2752 -0.1520958 10.30317 
1 1 1   16  -13   12 o   16.846   5.0942   15.497   6.9078   18.195   7.4891 -2.697754 10.18844 
1 1 1   16  -13   13 o   15.615   4.7157   12.820   5.6389   18.411   7.5599 -5.591043 9.431304 
1 1 1   16  -12    0 o   27.268   4.0690   26.806   6.1147   27.731   5.3702 -0.9250050 8.138065 
1 1 1   16  -12    1 o   39.010   3.5385   36.740   3.5763   41.279   6.1068 -4.538708 7.076970 
1 1 1   16  -12    2 o   50.520   3.4751   53.326   5.2035   47.713   4.6075 5.612766 6.950205 
1 1 1   16  -12    3 o   50.639   3.5949   50.907   3.4675   50.372   6.2984 0.5341225 7.189840 
1 1 1   16  -12    4 o   23.424   4.8487   22.822   7.1730   24.026   6.5258 -1.204212 9.697329 
1 1 1   16  -12    5 o   15.762   4.5540   14.423   6.3690   17.102   6.5109 -2.678971 9.108005 
1 1 1   16  -12    6 o   20.391   5.0839   20.140   5.7196   20.641   8.4066 -0.5005417 10.16788 
1 1 1   16  -12    7 o   28.243   4.5745   22.857   7.4911   33.628   5.2523 -10.77063 9.148988 
1 1 1   16  -12    8 o   24.472   4.6034   34.039   6.5223   14.906   6.4981 19.13287 9.206822 
1 1 1   16  -12    9 o   17.513   5.0430   18.014   7.2402   17.011   7.0219 1.002844 10.08602 
1 1 1   16  -12   10 o   19.396   5.3243   19.241   7.5323   19.551   7.5270 -0.3099575 10.64854 
1 1 1   16  -12   11 o   14.802   4.3668   14.383   5.8126   15.221   6.5184 -0.8372984 8.733611 
1 1 1   16  -12   12 o   24.531   5.2433   27.368   5.4148   21.694   8.9804 5.673603 10.48658 
1 1 1   16  -12   13 o   30.957   5.7330   26.997   8.2708   34.916   7.9411 -7.919077 11.46590 
1 1 1   16  -12   14 o   16.242   5.0750   18.133   7.6092   14.351   6.7174 3.781644 10.15004 
1 1 1   16  -12   15 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16  -11    0 o   25.452   4.5080   23.923   6.4100   26.981   6.3403 -3.058233 9.015957 
1 1 1   16  -11    1 o   19.123   4.4461   20.003   6.5846   18.242   5.9762 1.761700 8.892270 
1 1 1   16  -11    2 o   32.999   2.9323   29.936   4.0202   36.061   4.2700 -6.125328 5.864659 
1 1 1   16  -11    3 o   39.107   3.4036   37.456   5.1776   40.757   4.4193 -3.300449 6.807181 
1 1 1   16  -11    4 o   40.434   4.4163   44.862   3.2703   36.005   8.2049 8.856655 8.832648 
1 1 1   16  -11    5 o   58.994   3.2171   56.557   5.0380   61.430   4.0022 -4.872429 6.434182 
1 1 1   16  -11    6 o   18.611   4.8365   19.383   7.2044   17.840   6.4548 1.542513 9.673022 
1 1 1   16  -11    7 o   23.864   5.1970   23.192   5.5075   24.537   8.8149 -1.344633 10.39400 
1 1 1   16  -11    8 o   33.626   3.7550   32.113   3.9021   35.139   6.4167 -3.025875 7.510007 
1 1 1   16  -11    9 o   20.826   4.6176   22.233   5.6818   19.418   7.2804 2.815252 9.235120 
1 1 1   16  -11   10 o   44.630   4.2382   43.489   4.0305   45.771   7.4569 -2.281986 8.476461 
1 1 1   16  -11   11 o   37.392   4.1272   42.731   4.2889   32.054   7.0527 10.67739 8.254428 
1 1 1   16  -11   12 o   15.751   4.8044   19.060   7.6383   12.443   5.8299 6.616858 9.608897 
1 1 1   16  -11   13 o   15.795   7.0391   15.795   7.0391  ?   ?       ?      ? 
1 1 1   16  -11   14 o   21.820   5.6836   19.577   7.8522   24.063   8.2191 -4.486464 11.36713 
1 1 1   16  -11   15 o   19.666   4.7278   22.763   6.2021   16.569   7.1374 6.193913 9.455638 
1 1 1   16  -11   16 o   16.030   5.0547   16.196   7.2561   15.863   7.0391 0.3326273 10.10937 
1 1 1   16  -10    0 o   41.709   2.6017   42.546   2.8197   40.872   4.3732 1.673695 5.203393 
1 1 1   16  -10    1 f   42.851   3.0206   41.024   4.7371   44.679   3.7493 -3.654545 6.041296 
1 1 1   16  -10    2 o   48.940   3.0880   56.777   4.0393   41.103   4.6720 15.67333 6.176023 
1 1 1   16  -10    3 o   57.155   2.6341   57.736   3.4605   56.573   3.9723 1.163445 5.268241 
1 1 1   16  -10    4 o   21.120   4.1350   17.440   5.7752   24.800   5.9195 -7.360447 8.270068 
1 1 1   16  -10    5 o   71.186   3.7292   69.976   3.9865   72.397   6.3036 -2.420479 7.458411 
1 1 1   16  -10    6 o   14.920   4.4714   15.781   6.6939   14.058   5.9300 1.722713 8.942804 
1 1 1   16  -10    7 o   39.993   4.1975   51.230   4.8909   28.756   6.8231 22.47455 8.394959 
1 1 1   16  -10    8 o   63.319   3.6500   63.237   5.3224   63.401   4.9961 -0.1648026 7.299941 
1 1 1   16  -10    9 o   54.922   3.6517   55.033   5.6688   54.811   4.6046 0.2225418 7.303306 
1 1 1   16  -10   10 o   28.727   4.4511   41.992   5.9791   15.462   6.5954 26.52991 8.902210 
1 1 1   16  -10   11 o   68.261   3.7512   69.129   5.4467   67.393   5.1594 1.736092 7.502455 
1 1 1   16  -10   12 o   35.382   5.0594   35.424   7.1892   35.340   7.1206 0.8364868E-01 10.11870 
1 1 1   16  -10   13 o   43.344   5.2265   54.943   5.8434   31.746   8.6672 23.19665 10.45301 
1 1 1   16  -10   14 o   30.104   5.7532   28.911   5.8503   31.296   9.9081 -2.385077 11.50636 
1 1 1   16  -10   15 o   28.194   5.8864   25.513   8.3933   30.875   8.2554 -5.362207 11.77281 
1 1 1   16  -10   16 o   21.384   5.7670   21.856   8.2903   20.911   8.0191 0.9454403 11.53403 
1 1 1   16  -10   17 o   17.696   5.1506   14.585   6.2031   20.806   8.2242 -6.221382 10.30128 
1 1 1   16   -9    0 o   71.217   3.3136   72.582   4.7804   69.852   4.5898 2.729828 6.627110 
1 1 1   16   -9    1 o   77.509   3.4371   77.271   5.0484   77.748   4.6657 -0.4776459 6.874255 
1 1 1   16   -9    2 o   57.828   2.4758   54.348   3.5837   61.307   3.4169 -6.958786 4.951530 
1 1 1   16   -9    3 f   41.694   2.6836   44.312   3.2552   39.076   4.2674 5.235928 5.367247 
1 1 1   16   -9    4 o   35.072   2.9042   33.614   3.9143   36.529   4.2914 -2.914658 5.808411 
1 1 1   16   -9    5 o   18.356   4.3125   19.223   5.7572   17.488   6.4222 1.734758 8.624927 
1 1 1   16   -9    6 o   16.047   4.2420   15.762   5.8593   16.333   6.1357 -0.5711775 8.483974 
1 1 1   16   -9    7 o   25.568   4.9159   25.283   7.5274   25.854   6.3246 -0.5706749 9.831740 
1 1 1   16   -9    8 o   62.674   4.1003   62.640   5.2200   62.708   6.3246 -0.6809235E-01 8.200506 
1 1 1   16   -9    9 o   62.236   3.2702   59.765   4.9324   64.707   4.2953 -4.942055 6.540497 
1 1 1   16   -9   10 o   32.879   4.6136   35.394   6.4961   30.365   6.5531 5.028709 9.227247 
1 1 1   16   -9   11 o   23.069   5.9780   19.616   7.7989   26.522   9.0621 -6.906639 11.95590 
1 1 1   16   -9   12 o   20.446   5.3447   17.691   7.4036   23.200   7.7103 -5.508984 10.68933 
1 1 1   16   -9   13 o   31.824   4.3915   35.507   4.5289   28.141   7.5254 7.366333 8.783052 
1 1 1   16   -9   14 o   15.241   4.5844   14.320   5.9704   16.162   6.9585 -1.842400 9.168792 
1 1 1   16   -9   15 o   37.654   5.2641   31.498   8.1762   43.810   6.6328 -12.31223 10.52826 
1 1 1   16   -9   16 o   13.720   4.4464   11.008   5.1229   16.433   7.2691 -5.424780 8.892879 
1 1 1   16   -9   17 o   19.089   5.5453   20.491   8.1639   17.688   7.5067 2.802765 11.09057 
1 1 1   16   -9   18 o   15.040   4.6658   12.690   5.6671   17.391   7.4137 -4.700519 9.331624 
1 1 1   16   -9   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -8    0 o   93.540   3.6618   92.367   5.9631   94.712   4.2516 -2.345154 7.323595 
1 1 1   16   -8    1 o   53.952   2.9005   56.960   4.3229   50.945   3.8684 6.014423 5.801017 
1 1 1   16   -8    2 o   47.060   2.7329   48.315   3.9968   45.805   3.7283 2.510410 5.465785 
1 1 1   16   -8    3 o   43.865   2.5144   41.302   3.4425   46.427   3.6658 -5.124771 5.028800 
1 1 1   16   -8    4 o   70.250   2.8845   68.883   3.9064   71.617   4.2451 -2.733429 5.768968 
1 1 1   16   -8    5 o   38.100   3.3789   49.562   3.2736   26.638   5.9120 22.92431 6.757820 
1 1 1   16   -8    6 o   80.397   3.1131   79.193   4.4885   81.601   4.3150 -2.408020 6.226221 
1 1 1   16   -8    7 o   34.085   3.1647   35.459   4.0642   32.712   4.8521 2.746723 6.329348 
1 1 1   16   -8    8 o   27.478   3.9109   28.837   4.5865   26.119   6.3361 2.718021 7.821892 
1 1 1   16   -8    9 o   16.674   4.8598   16.532   7.0174   16.817   6.7250 -0.2853870 9.719516 
1 1 1   16   -8   10 o   57.806   3.6266   60.488   5.5086   55.124   4.7184 5.364235 7.253124 
1 1 1   16   -8   11 o   55.255   4.5141   56.780   5.7735   53.729   6.9407 3.051441 9.028140 
1 1 1   16   -8   12 o   62.353   3.9569   61.056   5.7605   63.650   5.4264 -2.593983 7.913852 
1 1 1   16   -8   13 o   25.534   4.8677   23.896   5.8833   27.171   7.7566 -3.274101 9.735365 
1 1 1   16   -8   14 o   18.255   4.8860   14.282   5.8459   22.228   7.8306 -7.946336 9.772062 
1 1 1   16   -8   15 o   27.102   6.3246   23.032   8.2356   31.172   9.6010 -8.140390 12.64927 
1 1 1   16   -8   16 o   30.826   4.7483   29.873   5.6654   31.779   7.6215 -1.905447 9.496511 
1 1 1   16   -8   17 o   44.186   4.9900   43.083   7.0322   45.289   7.0815 -2.205997 9.979965 
1 1 1   16   -8   18 o   24.319   5.0760   26.307   6.0925   22.331   8.1206 3.975399 10.15199 
1 1 1   16   -8   19 o   19.841   5.5052   25.133   8.7553   14.549   6.6763 10.58388 11.01037 
1 1 1   16   -8   20 o   14.340   4.4684   15.661   6.3851   13.019   6.2527 2.641570 8.936764 
1 1 1   16   -7    0 o   58.542   2.6558   58.647   4.2451   58.436   3.1924 0.2114639 5.311543 
1 1 1   16   -7    1 o   13.171   4.1034   11.797   5.4673   14.545   6.1204 -2.748814 8.206755 
1 1 1   16   -7    2 f   76.315   3.2328   76.412   5.0078   76.219   4.0898 0.1929932 6.465660 
1 1 1   16   -7    3 o   56.611   2.5286   54.317   3.5809   58.904   3.5709 -4.586754 5.057106 
1 1 1   16   -7    4 o   75.200   2.7883   76.745   3.7467   73.654   4.1304 3.091187 5.576548 
1 1 1   16   -7    5 o   74.945   2.8373   76.901   3.7427   72.989   4.2654 3.911407 5.674602 
1 1 1   16   -7    6 o   47.962   2.9571   51.370   3.2341   44.554   4.9515 6.816448 5.914120 
1 1 1   16   -7    7 o   28.604   3.8184   34.586   3.8051   22.622   6.6214 11.96416 7.636857 
1 1 1   16   -7    8 o   62.974   2.6631   60.940   3.5429   65.007   3.9769 -4.066841 5.326177 
1 1 1   16   -7    9 o   73.032   3.2393   70.652   3.8806   75.412   5.1878 -4.760666 6.478622 
1 1 1   16   -7   10 o   25.468   4.5578   32.317   5.9719   18.619   6.8870 13.69814 9.115573 
1 1 1   16   -7   11 o   27.856   5.1203   23.028   7.9002   32.684   6.5160 -9.655672 10.24067 
1 1 1   16   -7   12 o   51.219   3.7854   51.580   5.7791   50.857   4.8906 0.7229347 7.570726 
1 1 1   16   -7   13 o   25.142   4.5635   23.245   5.8850   27.039   6.9765 -3.793303 9.127098 
1 1 1   16   -7   14 o   24.307   4.2778   31.057   4.6785   17.557   7.1631 13.50002 8.555614 
1 1 1   16   -7   15 o   24.348   5.2781   18.001   7.6444   30.696   7.2799 -12.69449 10.55626 
1 1 1   16   -7   16 o   30.857   4.5458   27.019   5.8427   34.695   6.9657 -7.676579 9.091636 
1 1 1   16   -7   17 o   28.953   5.7601   34.017   7.8221   23.890   8.4575 10.12714 11.52014 
1 1 1   16   -7   18 o   18.098   4.8926   17.732   6.3187   18.464   7.4716 -0.7320099 9.785198 
1 1 1   16   -7   19 o   20.273   5.6967   23.082   8.5929   17.464   7.4814 5.618479 11.39337 
1 1 1   16   -7   20 o   15.566   4.6774   15.665   6.3565   15.467   6.8635 0.1978636 9.354877 
1 1 1   16   -7   21 o   19.128   6.8234   19.128   6.8234  ?   ?       ?      ? 
1 1 1   16   -6    0 o   65.512   2.8194   66.000   4.6322   65.025   3.2153 0.9754639 5.638773 
1 1 1   16   -6    1 o   71.032   2.8395   72.255   3.4529   69.808   4.5086 2.446968 5.678946 
1 1 1   16   -6    2 o   58.751   2.2594   61.013   3.1082   56.490   3.2800 4.523163 4.518776 
1 1 1   16   -6    3 o   40.855   2.5237   41.425   3.0668   40.285   4.0089 1.139290 5.047442 
1 1 1   16   -6    4 o   15.523   3.9687   17.324   5.7443   13.721   5.4778 3.602491 7.937448 
1 1 1   16   -6    5 o   39.742   2.7406   38.691   3.6929   40.793   4.0503 -2.101669 5.481120 
1 1 1   16   -6    6 o   48.280   2.6739   48.447   3.5167   48.113   4.0289 0.3342209 5.347793 
1 1 1   16   -6    7 o   70.240   3.0829   68.663   4.6520   71.816   4.0468 -3.152168 6.165814 
1 1 1   16   -6    8 o   19.874   4.2974   22.844   5.7570   16.904   6.3819 5.940039 8.594851 
1 1 1   16   -6    9 o   70.481   3.1073   76.934   3.7029   64.027   4.9911 12.90716 6.214682 
1 1 1   16   -6   10 o   49.014   2.3598   46.929   3.5395   51.100   3.1219 -4.170986 4.719610 
1 1 1   16   -6   11 o   86.821   3.3838   86.126   4.1309   87.515   5.3606 -1.389603 6.767553 
1 1 1   16   -6   12 o   59.694   3.6249   55.418   5.6502   63.970   4.5425 -8.551960 7.249795 
1 1 1   16   -6   13 o   18.574   4.6867   13.524   5.6771   23.624   7.4585 -10.10044 9.373340 
1 1 1   16   -6   14 o   36.997   4.1405   38.603   4.4637   35.391   6.9750 3.211643 8.281051 
1 1 1   16   -6   15 o   29.961   5.4638   32.066   7.8566   27.856   7.5951 4.210178 10.92755 
1 1 1   16   -6   16 o   34.137   4.1569   38.324   4.4113   29.951   7.0471 8.372736 8.313898 
1 1 1   16   -6   17 f   32.018   5.1544   24.661   8.5032   39.375   5.8282 -14.71342 10.30886 
1 1 1   16   -6   18 o   14.942   4.5109   14.290   5.9039   15.594   6.8217 -1.304134 9.021730 
1 1 1   16   -6   19 o   32.861   5.0063   46.730   6.4753   18.992   7.6370 27.73807 10.01268 
1 1 1   16   -6   20 o   40.525   5.7186   41.150   4.8572   39.900   10.355 1.250599 11.43722 
1 1 1   16   -6   21 f   13.171   4.3064   12.110   5.4776   14.232   6.6466 -2.122067 8.612875 
1 1 1   16   -6   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -5    0 o   34.952   3.1640   34.812   4.5487   35.091   4.3990 -0.2797165 6.327907 
1 1 1   16   -5    1 o   65.534   2.8547   64.121   4.7476   66.946   3.1713 -2.825462 5.709330 
1 1 1   16   -5    2 o   45.465   2.5632   46.113   2.8838   44.816   4.2383 1.296352 5.126336 
1 1 1   16   -5    3 o  118.764   3.5916  119.897   5.1646  117.631   4.9924 2.265503 7.183129 
1 1 1   16   -5    4 o   86.189   3.0189   85.776   4.1310   86.601   4.4034 -0.8242188 6.037840 
1 1 1   16   -5    5 o   37.895   2.7318   39.411   3.5460   36.378   4.1565 3.032707 5.463537 
1 1 1   16   -5    6 o   41.810   2.6758   40.824   3.2405   42.797   4.2589 -1.972195 5.351552 
1 1 1   16   -5    7 o   17.281   4.3835   17.577   6.0419   16.986   6.3527 0.5907021 8.767077 
1 1 1   16   -5    8 o   36.913   3.1213   39.619   3.7813   34.207   4.9672 5.412010 6.242656 
1 1 1   16   -5    9 o   37.736   3.0855   35.607   4.2731   39.866   4.4523 -4.259342 6.171042 
1 1 1   16   -5   10 o  118.756   4.6844  120.807   5.4765  116.705   7.6016 4.101852 9.368890 
1 1 1   16   -5   11 o   81.769   3.3101   80.630   4.0475   82.908   5.2387 -2.278404 6.620177 
1 1 1   16   -5   12 o   21.635   4.0367   28.976   5.2087   14.293   6.1685 14.68268 8.073481 
1 1 1   16   -5   13 o   67.229   3.8297   62.868   6.0924   71.590   4.6420 -8.721539 7.659333 
1 1 1   16   -5   14 o   51.207   3.1038   49.270   3.9108   53.144   4.8207 -3.873592 6.207561 
1 1 1   16   -5   15 o   31.257   5.2194   27.042   8.1567   35.472   6.5145 -8.430037 10.43889 
1 1 1   16   -5   16 o   20.226   4.4848   25.848   6.1808   14.604   6.5001 11.24350 8.969578 
1 1 1   16   -5   17 f   27.796   5.3370   35.113   7.3644   20.479   7.7264 14.63415 10.67394 
1 1 1   16   -5   18 o   20.532   5.1688   22.617   6.0728   18.446   8.3659 4.171396 10.33762 
1 1 1   16   -5   19 o   79.352   4.5649   73.669   7.4851   85.035   5.2274 -11.36612 9.129778 
1 1 1   16   -5   20 o   47.655   3.7203   47.328   4.3388   47.982   6.0445 -0.6536331 7.440523 
1 1 1   16   -5   21 o   31.038   4.6451   34.765   4.7815   27.311   7.9653 7.453957 9.290215 
1 1 1   16   -5   22 o   20.955   8.5070   20.955   8.5070  ?   ?       ?      ? 
1 1 1   16   -5   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -4    0 o   31.546   2.8695   32.811   4.6494   30.281   3.3643 2.530375 5.738968 
1 1 1   16   -4    1 o   45.680   2.8251   48.274   3.8750   43.087   4.1121 5.187527 5.650226 
1 1 1   16   -4    2 f   61.760   2.1481   65.093   2.9752   58.427   3.0994 6.665482 4.296300 
1 1 1   16   -4    3 o   40.589   2.1939   39.607   2.8289   41.570   3.3542 -1.962765 4.387887 
1 1 1   16   -4    4 o   53.128   2.4918   56.348   3.6064   49.908   3.4394 6.439899 4.983527 
1 1 1   16   -4    5 o   66.505   2.4051   66.113   3.2727   66.898   3.5252 -0.7851563 4.810175 
1 1 1   16   -4    6 o   58.700   2.6416   57.920   3.8248   59.479   3.6446 -1.558567 5.283207 
1 1 1   16   -4    7 o   42.291   2.3753   42.309   3.5351   42.274   3.1736 0.3469086E-01 4.750639 
1 1 1   16   -4    8 o   94.631   3.4494   91.994   4.8722   97.267   4.8841 -5.273193 6.898734 
1 1 1   16   -4    9 o  156.802   7.2010  156.827   11.543  156.777   8.6123 0.4942322E-01 14.40192 
1 1 1   16   -4   10 f  114.590   4.0016  116.252   6.4200  112.928   4.7787 3.324409 8.003216 
1 1 1   16   -4   11 o   70.698   3.3364   68.721   4.8944   72.676   4.5355 -3.955421 6.672786 
1 1 1   16   -4   12 o   85.568   3.3773   86.398   4.2063   84.739   5.2852 1.658821 6.754698 
1 1 1   16   -4   13 f   45.765   3.1499   45.459   3.6612   46.070   5.1266 -0.6112175 6.299735 
1 1 1   16   -4   14 o   36.449   4.5738   46.741   6.0647   26.157   6.8483 20.58370 9.147661 
1 1 1   16   -4   15 o   36.127   3.8879   55.121   3.5418   17.132   6.9224 37.98870 7.775836 
1 1 1   16   -4   16 o   38.364   4.6831   34.742   7.5391   41.986   5.5575 -7.244320 9.366137 
1 1 1   16   -4   17 o   64.994   3.0473   64.111   4.0343   65.878   4.5683 -1.766632 6.094674 
1 1 1   16   -4   18 f   29.914   5.7156   34.075   7.8121   25.752   8.3452 8.322554 11.43113 
1 1 1   16   -4   19 o   47.632   4.2790   46.488   6.3487   48.776   5.7386 -2.288151 8.557955 
1 1 1   16   -4   20 o   31.723   4.7505   32.906   5.2587   30.539   7.9131 2.366596 9.501083 
1 1 1   16   -4   21 o   11.297   3.8160   9.7840   4.7050   12.810   6.0091 -3.025961 7.631951 
1 1 1   16   -4   22 o   26.839   6.1016   26.248   8.9401   27.430   8.3061 -1.182293 12.20315 
1 1 1   16   -4   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -4   24 o   13.011   4.4653   15.130   7.1409   10.891   5.3630 4.238812 8.930538 
1 1 1   16   -3    0 o   81.572   3.1376   81.216   5.2916   81.929   3.3732 -0.7124863 6.275286 
1 1 1   16   -3    1 o  112.147   4.6827  112.059   6.9073  112.235   6.3246 -0.1769333 9.365423 
1 1 1   16   -3    2 o   88.536   3.4277   88.805   5.6609   88.267   3.8667 0.5384598 6.855487 
1 1 1   16   -3    3 o  108.205   4.1386  107.757   6.9574  108.652   4.4841 -0.8950806 8.277273 
1 1 1   16   -3    4 o  116.677   3.9262  120.452   5.6444  112.902   5.4590 7.550316 7.852386 
1 1 1   16   -3    5 o   55.407   2.2497   56.810   3.0545   54.004   3.3036 2.806217 4.499303 
1 1 1   16   -3    6 o   25.912   3.5866   22.825   5.6239   29.000   4.4527 -6.174700 7.173207 
1 1 1   16   -3    7 f   95.760   4.6972  110.458   7.2692   81.062   5.9509 29.39650 9.394338 
1 1 1   16   -3    8 o   64.148   2.7966   64.923   3.6927   63.374   4.2009 1.549328 5.593158 
1 1 1   16   -3    9 o   34.794   3.2673   36.884   4.2160   32.703   4.9927 4.181389 6.534618 
1 1 1   16   -3   10 o  117.006   4.0288  117.439   5.5704  116.573   5.8220 0.8667908 8.057599 
1 1 1   16   -3   11 o   23.513   3.7167   33.314   4.5317   13.712   5.8922 19.60219 7.433378 
1 1 1   16   -3   12 o   55.413   2.8130   55.631   3.2844   55.196   4.5678 0.4350777 5.626010 
1 1 1   16   -3   13 o   58.256   2.9634   55.745   3.9273   60.767   4.4389 -5.021114 5.926890 
1 1 1   16   -3   14 o   47.570   2.9539   47.244   3.7294   47.896   4.5819 -0.6521492 5.907800 
1 1 1   16   -3   15 o   50.848   3.1541   50.306   4.0159   51.389   4.8648 -1.082710 6.308228 
1 1 1   16   -3   16 o   42.222   3.6055   39.259   5.2263   45.185   4.9684 -5.926220 7.211067 
1 1 1   16   -3   17 o   14.394   4.3761   13.313   5.6628   15.474   6.6733 -2.161330 8.752196 
1 1 1   16   -3   18 o   16.165   5.0429   19.078   7.9193   13.252   6.2456 5.825935 10.08575 
1 1 1   16   -3   19 f   34.057   4.2538   42.043   4.0360   26.071   7.4893 15.97197 8.507631 
1 1 1   16   -3   20 o   28.191   4.4800   36.573   4.6336   19.808   7.6688 16.76535 8.959946 
1 1 1   16   -3   21 o   46.343   5.3161   72.280   6.8911   20.406   8.0966 51.87333 10.63214 
1 1 1   16   -3   22 o   17.952   5.2524   23.113   8.6465   12.791   5.9656 10.32135 10.50473 
1 1 1   16   -3   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -3   24 o   19.109   5.5467   23.346   8.8430   14.873   6.6981 8.473344 11.09334 
1 1 1   16   -3   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -2    0 o   27.970   2.7520   29.905   4.4854   26.036   3.1899 3.868423 5.504073 
1 1 1   16   -2    1 o   43.324   2.4725   42.153   4.0112   44.494   2.8920 -2.341583 4.945056 
1 1 1   16   -2    2 o   40.924   2.6894   47.365   3.7805   34.483   3.8260 12.88187 5.378755 
1 1 1   16   -2    3 o  140.664   5.0163  141.193   8.3762  140.136   5.5220 1.056854 10.03255 
1 1 1   16   -2    4 o   83.673   3.0307   90.650   4.1245   76.695   4.4419 13.95480 6.061493 
1 1 1   16   -2    5 o   28.707   3.2237   24.572   5.2019   32.843   3.8091 -8.270706 6.447398 
1 1 1   16   -2    6 o   66.175   2.5117   67.591   3.6289   64.758   3.4737 2.832664 5.023447 
1 1 1   16   -2    7 o   44.817   2.6743   48.911   3.4672   40.724   4.0725 8.187801 5.348538 
1 1 1   16   -2    8 o  179.350   6.0167  174.411   8.6546  184.288   8.3605 -9.877548 12.03330 
1 1 1   16   -2    9 o   72.632   2.8344   70.827   4.0183   74.437   3.9985 -3.610046 5.668757 
1 1 1   16   -2   10 o   58.798   2.8849   60.464   3.9000   57.132   4.2521 3.332272 5.769791 
1 1 1   16   -2   11 o   59.008   3.1202   57.997   4.6836   60.019   4.1239 -2.021927 6.240424 
1 1 1   16   -2   12 o   50.448   3.3090   63.838   3.2722   37.057   5.7524 26.78072 6.618014 
1 1 1   16   -2   13 o   10.349   4.9749   10.349   4.9749  ?   ?       ?      ? 
1 1 1   16   -2   14 o   15.178   4.3263   14.247   5.8191   16.109   6.4036 -1.861550 8.652663 
1 1 1   16   -2   15 o   73.233   3.2233   72.401   3.7921   74.065   5.2133 -1.663445 6.446642 
1 1 1   16   -2   16 o   41.980   3.1965   40.265   4.0315   43.694   4.9616 -3.428371 6.392966 
1 1 1   16   -2   17 o   39.910   4.1314   39.335   6.2694   40.485   5.3823 -1.149490 8.262842 
1 1 1   16   -2   18 o   39.013   3.3389   37.338   4.1524   40.688   5.2298 -3.349678 6.677811 
1 1 1   16   -2   19 o   72.260   3.2298   73.071   4.0659   71.449   5.0194 1.621956 6.459516 
1 1 1   16   -2   20 o   37.484   4.9247   39.409   7.2246   35.560   6.6944 3.849354 9.849314 
1 1 1   16   -2   21 o   28.570   5.8320   28.812   8.6914   28.328   7.7788 0.4838448 11.66403 
1 1 1   16   -2   22 o   45.019   4.8626   38.666   8.0085   51.371   5.5176 -12.70503 9.725248 
1 1 1   16   -2   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -2   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -2   25 o   16.134   4.7940   11.057   5.0853   21.211   8.1282 -10.15414 9.587934 
1 1 1   16   -2   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -1    0 o   31.826   2.6151   28.614   4.3662   35.037   2.8796 -6.423054 5.230267 
1 1 1   16   -1    1 o  145.739   5.5235  146.397   8.1934  145.080   7.4096 1.317078 11.04693 
1 1 1   16   -1    2 o  116.717   4.4901  119.195   7.2147  114.239   5.3471 4.956001 8.980159 
1 1 1   16   -1    3 o   34.881   2.9158   44.306   4.1956   25.457   4.0503 18.84902 5.831634 
1 1 1   16   -1    4 o   48.622   2.6690   46.017   4.4120   51.226   3.0046 -5.208500 5.337910 
1 1 1   16   -1    5 o  101.285   3.2886  100.550   5.0843  102.021   4.1726 -1.471085 6.577244 
1 1 1   16   -1    6 o   72.691   2.9238   85.751   3.6679   59.630   4.5543 26.12103 5.847670 
1 1 1   16   -1    7 o   80.762   2.7682   81.180   4.1443   80.345   3.6710 0.8349838 5.536403 
1 1 1   16   -1    8 o   24.899   3.8238   22.177   5.8465   27.620   4.9299 -5.442375 7.647536 
1 1 1   16   -1    9 o   69.345   2.5422   69.065   3.4885   69.624   3.6989 -0.5594635 5.084383 
1 1 1   16   -1   10 o  126.275   4.0343  128.155   5.2626  124.396   6.1162 3.759392 8.068628 
1 1 1   16   -1   11 o   88.046   3.1755   89.586   4.4245   86.506   4.5563 3.080246 6.351051 
1 1 1   16   -1   12 o   26.486   4.3513   25.477   6.0948   27.495   6.2121 -2.017899 8.702659 
1 1 1   16   -1   13 o   31.617   3.8114   41.167   3.7317   22.067   6.6470 19.09975 7.622873 
1 1 1   16   -1   14 o   40.976   3.1639   46.865   3.9158   35.086   4.9706 11.77906 6.327761 
1 1 1   16   -1   15 o   86.010   3.0695   84.373   4.9314   87.648   3.6564 -3.274956 6.139074 
1 1 1   16   -1   16 o   59.418   3.1381   60.845   3.8270   57.990   4.9744 2.854813 6.276211 
1 1 1   16   -1   17 o   39.119   3.4230   37.526   4.1747   40.712   5.4259 -3.185654 6.846019 
1 1 1   16   -1   18 f   22.953   5.4046   23.689   6.6651   22.216   8.5096 1.473177 10.80910 
1 1 1   16   -1   19 o   18.266   5.5397   18.810   7.8335   17.722   7.8351 1.087862 11.07938 
1 1 1   16   -1   20 o   20.664   5.5661   22.277   8.2844   19.051   7.4362 3.226177 11.13229 
1 1 1   16   -1   21 o   20.230   4.0923   28.555   5.8663   11.906   5.7074 16.64867 8.184604 
1 1 1   16   -1   22 o   22.605   4.9707   25.061   6.4089   20.149   7.5999 4.911488 9.941417 
1 1 1   16   -1   23 o   23.429   5.1648   23.285   6.5677   23.574   7.9728 -0.2890224 10.32961 
1 1 1   16   -1   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   -1   25 o   19.337   5.2284   19.532   6.9174   19.143   7.8418 0.3884811 10.45680 
1 1 1   16   -1   26 o   14.052   4.5043   12.356   5.5804   15.749   7.0721 -3.393093 9.008626 
1 1 1   16    0    0 o   39.496   2.2712   38.896   3.5920   40.095   2.7806 -1.198963 4.542450 
1 1 1   16    0    1 o  100.850   4.0486   98.551   6.1702  103.150   5.2433 -4.599785 8.097100 
1 1 1   16    0    2 f   74.057   2.2310   72.722   3.1734   75.391   3.1367 -2.668137 4.461997 
1 1 1   16    0    3 o   97.369   3.8334  100.777   6.1651   93.962   4.5577 6.814949 7.666876 
1 1 1   16    0    4 o   90.994   3.3760   94.717   5.4869   87.270   3.9350 7.447174 6.752027 
1 1 1   16    0    5 o  227.625   6.2842  222.173   9.4380  233.076   8.2998 -10.90257 12.56833 
1 1 1   16    0    6 o   69.560   2.6263   70.071   3.6297   69.049   3.7968 1.022476 5.252633 
1 1 1   16    0    7 o   80.534   2.5686   81.572   3.6444   79.496   3.6207 2.075653 5.137201 
1 1 1   16    0    8 o   87.817   3.1020   91.359   4.4751   84.275   4.2968 7.083969 6.203971 
1 1 1   16    0    9 o  161.574   5.7524  187.328   8.1120  135.821   8.1582 51.50713 11.50484 
1 1 1   16    0   10 o  146.415   6.6248  194.034   8.1371   98.795   10.457 95.23820 13.24965 
1 1 1   16    0   11 o   77.656   2.8016   77.823   4.1092   77.490   3.8092 0.3332291 5.603179 
1 1 1   16    0   12 o   38.240   3.0097   39.398   4.1288   37.082   4.3802 2.315605 6.019435 
1 1 1   16    0   13 o   57.628   2.5149   56.083   3.7576   59.174   3.3435 -3.091396 5.029771 
1 1 1   16    0   14 o   68.544   2.6472   66.464   4.1717   70.625   3.2600 -4.161255 5.294375 
1 1 1   16    0   15 o   45.569   3.0099   35.472   5.0731   55.667   3.2404 -20.19498 6.019702 
1 1 1   16    0   16 o   13.978   4.1500   15.204   5.9362   12.751   5.8009 2.453252 8.299928 
1 1 1   16    0   17 o   29.311   4.2947   36.391   4.6543   22.230   7.2191 14.16076 8.589351 
1 1 1   16    0   18 o   19.229   4.8511   16.789   6.1512   21.669   7.5031 -4.880234 9.702288 
1 1 1   16    0   19 o   42.629   3.2652   40.760   4.1873   44.499   5.0112 -3.738598 6.530324 
1 1 1   16    0   20 o   40.985   3.4843   40.455   4.3542   41.515   5.4408 -1.060024 6.968635 
1 1 1   16    0   21 o   16.711   4.8405   14.612   6.0088   18.810   7.5905 -4.197491 9.680963 
1 1 1   16    0   22 o   31.988   4.4963   33.032   5.0748   30.945   7.4239 2.087431 8.992673 
1 1 1   16    0   23 o   30.380   4.8071   28.093   5.9612   32.668   7.5430 -4.575901 9.614215 
1 1 1   16    0   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   25 o   37.646   8.3337  ?   ?    37.646   8.3337      ?      ? 
1 1 1   16    0   26 o   12.960   4.4817   11.059   5.2802   14.861   7.2430 -3.801955 8.963324 
1 1 1   16    0   27 o   16.691   4.6216   19.930   6.6927   13.451   6.3753 6.478576 9.243196 
1 1 1   16    1    0 o   83.587   3.0943   82.320   4.8957   84.854   3.7857 -2.533798 6.188662 
1 1 1   16    1    1 o   20.783   3.2538   20.218   5.5281   21.348   3.4337 -1.129538 6.507677 
1 1 1   16    1    2 o  126.030   3.9440  136.302   5.4726  115.758   5.6807 20.54470 7.887976 
1 1 1   16    1    3 o   33.266   2.4625   35.540   3.8295   30.991   3.0969 4.549273 4.924993 
1 1 1   16    1    4 o  164.848   5.5702  163.241   9.2767  166.456   6.1684 -3.214554 11.14031 
1 1 1   16    1    5 o  159.887   4.9719  159.550   7.7672  160.223   6.2088 -0.6729889 9.943818 
1 1 1   16    1    6 o   32.573   2.2717   32.254   2.9014   32.892   3.4963 -0.6377831 4.543335 
1 1 1   16    1    7 o   78.707   2.7102   80.252   4.0624   77.161   3.5884 3.090652 5.420352 
1 1 1   16    1    8 o   59.156   2.4221   58.538   3.5535   59.774   3.2923 -1.235966 4.844195 
1 1 1   16    1    9 o  170.183   5.3396  172.885   7.8407  167.481   7.2503 5.404068 10.67910 
1 1 1   16    1   10 o   89.086   3.1648   87.936   4.6067   90.236   4.3406 -2.299660 6.329523 
1 1 1   16    1   11 o   79.526   2.7937   77.517   3.9330   81.536   3.9686 -4.018715 5.587338 
1 1 1   16    1   12 o  134.614   4.9794  133.264   6.8726  135.963   7.2072 -2.699600 9.958766 
1 1 1   16    1   13 o  143.791   5.0270  142.823   6.8554  144.759   7.3543 -1.935669 10.05396 
1 1 1   16    1   14 o  115.035   5.1995  107.448   8.0004  122.623   6.6431 -15.17426 10.39895 
1 1 1   16    1   15 o   68.328   3.0886   67.608   4.1413   69.047   4.5834 -1.439148 6.177203 
1 1 1   16    1   16 o   13.089   3.9049   10.115   4.7968   16.063   6.1631 -5.948691 7.809821 
1 1 1   16    1   17 o   24.325   4.4683   27.948   5.5672   20.701   6.9907 7.247911 8.936666 
1 1 1   16    1   18 o   73.034   3.0943   73.512   4.3482   72.556   4.4037 0.9562759 6.188667 
1 1 1   16    1   19 o   52.400   3.8954   49.173   6.1167   55.627   4.8251 -6.453522 7.790720 
1 1 1   16    1   20 o   46.621   4.1202   47.392   6.1379   45.849   5.4984 1.542221 8.240492 
1 1 1   16    1   21 o   36.142   4.9557   35.232   7.8020   37.052   6.1126 -1.819981 9.911314 
1 1 1   16    1   22 o   20.188   5.6040   18.858   7.9182   21.519   7.9323 -2.660446 11.20794 
1 1 1   16    1   23 o   20.285   5.4952   17.572   7.7170   22.998   7.8254 -5.425333 10.99040 
1 1 1   16    1   24 f   31.638   8.6452   31.638   8.6452  ?   ?       ?      ? 
1 1 1   16    1   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1   26 o   26.580   4.9478   30.310   5.5597   22.850   8.1861 7.459675 9.895617 
1 1 1   16    1   27 o   27.044   5.7712   24.230   7.2254   29.857   9.0012 -5.627718 11.54245 
1 1 1   16    1   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2    0 o   55.239   2.2208   58.894   3.2367   51.585   3.0417 7.309143 4.441607 
1 1 1   16    2    1 o  160.026   5.2026  163.131   8.2983  156.922   6.2776 6.208801 10.40528 
1 1 1   16    2    2 o   64.987   2.3540   68.996   3.5763   60.979   3.0619 8.016460 4.707970 
1 1 1   16    2    3 o   90.536   2.8229   85.846   4.4322   95.226   3.4972 -9.380325 5.645818 
1 1 1   16    2    4 o   54.879   2.2111   59.168   3.1234   50.590   3.1304 8.577557 4.422143 
1 1 1   16    2    5 o   64.758   2.3774   69.252   3.2811   60.263   3.4413 8.988621 4.754773 
1 1 1   16    2    6 o  117.963   3.5110  116.721   5.0975  119.205   4.8294 -2.484360 7.021923 
1 1 1   16    2    7 o   66.715   2.5677   64.674   3.6724   68.757   3.5896 -4.082443 5.135335 
1 1 1   16    2    8 o  130.965   3.7307  123.355   5.7835  138.575   4.7143 -15.22022 7.461449 
1 1 1   16    2    9 o   85.829   3.1477   76.706   5.0024   94.952   3.8220 -18.24617 6.295375 
1 1 1   16    2   10 o  106.063   3.3760  106.214   5.0383  105.912   4.4951 0.3019257 6.752054 
1 1 1   16    2   11 o  156.056   5.6285  158.115   7.9729  153.998   7.9468 4.116821 11.25694 
1 1 1   16    2   12 o  146.317   5.2900  157.324   8.0717  135.311   6.8398 22.01320 10.57996 
1 1 1   16    2   13 o  211.232   7.5558  219.239   10.511  203.224   10.857 16.01431 15.11151 
1 1 1   16    2   14 o  105.440   4.0517  101.972   6.0936  108.909   5.3417 -6.936768 8.103492 
1 1 1   16    2   15 o   85.551   3.4788   83.719   4.6628   87.382   5.1639 -3.663223 6.957530 
1 1 1   16    2   16 o  123.421   4.5691  123.189   6.0340  123.652   6.8626 -0.4625397 9.138118 
1 1 1   16    2   17 o   19.855   4.0504   13.413   5.7422   26.296   5.7140 -12.88361 8.100753 
1 1 1   16    2   18 o   28.076   4.5291   26.240   6.2413   29.912   6.5649 -3.671957 9.058255 
1 1 1   16    2   19 o   21.371   4.8195   21.067   6.4734   21.675   7.1417 -0.6084309 9.638948 
1 1 1   16    2   20 o   46.804   3.4307   42.669   4.6637   50.939   5.0329 -8.269825 6.861484 
1 1 1   16    2   21 o   60.603   3.2211   57.551   4.4647   63.655   4.6443 -6.103954 6.442255 
1 1 1   16    2   22 o   63.934   3.8022   59.524   4.2106   68.344   6.3323 -8.820580 7.604411 
1 1 1   16    2   23 o   27.964   4.9179   30.425   5.7251   25.504   7.9978 4.921200 9.835763 
1 1 1   16    2   24 o   23.287   5.1054   15.175   6.2960   31.399   8.0387 -16.22322 10.21083 
1 1 1   16    2   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2   26 o   21.068   5.7485   20.795   8.5499   21.341   7.6862 -0.5457859 11.49694 
1 1 1   16    2   27 f   14.217   4.4865   13.400   5.9454   15.034   6.7207 -1.633888 8.973044 
1 1 1   16    2   28 f   15.587   4.8142   15.346   6.3806   15.828   7.2108 -0.4821672 9.628483 
1 1 1   16    3    0 o   78.753   2.5034   78.782   3.8763   78.724   3.1689 0.5827332E-01 5.006747 
1 1 1   16    3    1 o  142.952   4.2684  142.948   6.7089  142.957   5.2788 -0.9552002E-02 8.536715 
1 1 1   16    3    2 o  147.532   4.8062  147.742   7.7445  147.323   5.6941 0.4194794 9.612485 
1 1 1   16    3    3 o  168.237   6.0323  166.779   9.1653  169.695   7.8454 -2.916656 12.06455 
1 1 1   16    3    4 o   58.418   2.4187   59.619   3.8350   57.218   2.9483 2.400112 4.837360 
1 1 1   16    3    5 o  172.326   6.4895  171.635   10.756  173.017   7.2635 -1.382294 12.97893 
1 1 1   16    3    6 o  123.586   3.7885  116.364   5.8422  130.809   4.8250 -14.44512 7.577018 
1 1 1   16    3    7 o   74.945   3.2278   84.531   4.6446   65.359   4.4837 19.17229 6.455667 
1 1 1   16    3    8 o   41.702   2.2564   42.528   3.0441   40.876   3.3316 1.651760 4.512891 
1 1 1   16    3    9 o   99.016   3.0773   97.411   4.6376  100.620   4.0462 -3.209457 6.154637 
1 1 1   16    3   10 o   98.785   3.4467   91.669   5.2033  105.901   4.5217 -14.23175 6.893488 
1 1 1   16    3   11 o  144.890   4.9884  160.549   7.2476  129.231   6.8563 31.31770 9.976783 
1 1 1   16    3   12 o  130.998   4.2758  129.064   6.0904  132.933   6.0032 -3.869400 8.551682 
1 1 1   16    3   13 o  216.449   7.4410  215.972   10.512  216.927   10.535 -0.9548645 14.88196 
1 1 1   16    3   14 o   85.156   5.0844   85.156   5.0844  ?   ?       ?      ? 
1 1 1   16    3   15 o   20.736   4.6443   23.326   6.3251   18.146   6.8022 5.179516 9.288513 
1 1 1   16    3   16 o   35.858   3.4112   33.954   4.7047   37.761   4.9409 -3.806381 6.822497 
1 1 1   16    3   17 o   88.913   3.6293   91.134   4.4502   86.692   5.7344 4.442360 7.258635 
1 1 1   16    3   18 o  115.123   3.5604  112.705   5.5847  117.542   4.4177 -4.836617 7.120733 
1 1 1   16    3   19 o   86.271   3.7147   86.868   4.7112   85.674   5.7447 1.193649 7.429470 
1 1 1   16    3   20 o   30.177   5.3873   27.083   8.5562   33.271   6.5484 -6.188032 10.77455 
1 1 1   16    3   21 o   37.553   4.7905   35.059   7.9111   40.048   5.4046 -4.988205 9.581007 
1 1 1   16    3   22 o   36.855   4.2655   44.973   4.0859   28.736   7.4888 16.23632 8.530937 
1 1 1   16    3   23 o   25.889   4.8877   27.779   5.9119   23.999   7.7850 3.779535 9.775352 
1 1 1   16    3   24 o   24.736   5.2760   23.784   6.8530   25.688   8.0237 -1.904936 10.55195 
1 1 1   16    3   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3   26 o   17.814   7.3688  ?   ?    17.814   7.3688      ?      ? 
1 1 1   16    3   27 o   26.521   5.2643   27.783   6.3231   25.259   8.4183 2.524891 10.52854 
1 1 1   16    3   28 o   14.360   4.5497   14.455   6.2008   14.265   6.6595 0.1900482 9.099428 
1 1 1   16    3   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    4    0 o   56.940   2.0688   57.111   3.1158   56.768   2.7223 0.3428535 4.137566 
1 1 1   16    4    1 o  119.581   3.4355  110.749   5.3220  128.413   4.3459 -17.66303 6.870972 
1 1 1   16    4    2 o   89.735   2.6808   89.822   3.8788   89.648   3.7014 0.1734543 5.361517 
1 1 1   16    4    3 o  141.511   4.0625  134.393   6.2423  148.629   5.2009 -14.23625 8.124996 
1 1 1   16    4    4 o   63.289   2.3049   62.779   2.8489   63.798   3.6240 -1.018154 4.609753 
1 1 1   16    4    5 o  204.495   7.7447  207.941   13.109  201.048   8.2512 6.892807 15.48950 
1 1 1   16    4    6 o   77.577   2.6516   71.908   3.7152   83.247   3.7843 -11.33903 5.303222 
1 1 1   16    4    7 o   20.843   3.1456   20.448   4.2704   21.238   4.6199 -0.7902336 6.291226 
1 1 1   16    4    8 o  148.040   4.4055  140.411   6.1244  155.670   6.3346 -15.25861 8.811049 
1 1 1   16    4    9 o  211.253   6.6885  214.588   10.384  207.918   8.4330 6.670547 13.37690 
1 1 1   16    4   10 o   74.745   2.6354   75.620   3.3564   73.871   4.0639 1.749237 5.270714 
1 1 1   16    4   11 o  128.178   4.4192  133.746   5.9250  122.611   6.5583 11.13525 8.838394 
1 1 1   16    4   12 o  126.457   4.4022  127.219   6.2128  125.695   6.2384 1.524139 8.804341 
1 1 1   16    4   13 o  141.397   5.2509  135.080   7.6635  147.715   7.1803 -12.63480 10.50172 
1 1 1   16    4   14 o   91.790   3.2458   87.657   4.4822   95.924   4.6958 -8.267105 6.491561 
1 1 1   16    4   15 o   43.817   3.1108   44.385   3.8174   43.249   4.9127 1.136627 6.221516 
1 1 1   16    4   16 o   65.145   3.0880   67.677   4.0447   62.612   4.6672 5.065277 6.175946 
1 1 1   16    4   17 o   76.942   3.3484   78.558   4.0735   75.326   5.3155 3.231613 6.696857 
1 1 1   16    4   18 o   51.448   2.9459   50.931   3.7579   51.964   4.5379 -1.033195 5.891899 
1 1 1   16    4   19 o   17.186   4.3323   21.769   6.4445   12.602   5.7917 9.166667 8.664593 
1 1 1   16    4   20 o   41.754   3.3309   40.856   4.3536   42.651   5.0425 -1.795864 6.661884 
1 1 1   16    4   21 o   32.705   4.0568   26.375   6.1801   39.035   5.2570 -12.65975 8.113586 
1 1 1   16    4   22 o   49.372   3.7316   49.058   5.1397   49.687   5.4112 -0.6284943 7.463114 
1 1 1   16    4   23 o   46.056   4.1127   18.629   6.9662   73.484   4.3738 -54.85527 8.225394 
1 1 1   16    4   24 o   23.203   5.6049   17.971   7.8894   28.435   7.9635 -10.46333 11.20982 
1 1 1   16    4   25 o   47.288   4.8550   47.288   4.8550  ?   ?       ?      ? 
1 1 1   16    4   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    4   27 o   20.509   5.1571   14.355   6.3018   26.663   8.1651 -12.30818 10.31417 
1 1 1   16    4   28 o   16.372   5.2715   14.330   6.2863   18.414   8.4638 -4.084378 10.54296 
1 1 1   16    4   29 o   18.980   5.4425   17.774   6.9788   20.185   8.3534 -2.411419 10.88497 
1 1 1   16    5    0 o  139.703   4.2267  142.992   6.0351  136.413   5.9192 6.579849 8.453315 
1 1 1   16    5    1 o   73.667   2.8170   79.922   3.6627   67.412   4.2809 12.51015 5.633951 
1 1 1   16    5    2 o   60.367   2.0949   60.516   3.1403   60.218   2.7737 0.2986794 4.189851 
1 1 1   16    5    3 o   84.884   2.6502   82.171   4.0789   87.597   3.3848 -5.426247 5.300409 
1 1 1   16    5    4 o  140.767   4.6564  162.026   5.3587  119.507   7.6168 42.51862 9.312901 
1 1 1   16    5    5 o  105.826   3.9033   80.015   5.6323  131.636   5.4056 -51.62183 7.806656 
1 1 1   16    5    6 o   64.486   2.3230   61.314   3.2333   67.658   3.3364 -6.343834 4.646045 
1 1 1   16    5    7 o   44.520   2.1414   39.041   3.0286   49.999   3.0282 -10.95769 4.282760 
1 1 1   16    5    8 o   27.117   2.5800   20.751   4.3987   33.484   2.6974 -12.73210 5.159938 
1 1 1   16    5    9 o  138.757   4.0935  139.119   5.3713  138.395   6.1787 0.7246552 8.187031 
1 1 1   16    5   10 o  166.179   4.7693  161.352   6.9090  171.006   6.5764 -9.653900 9.538550 
1 1 1   16    5   11 o  162.916   4.8582  163.510   7.1266  162.322   6.6047 1.187531 9.716457 
1 1 1   16    5   12 o  114.123   6.9191   40.377   12.650  187.869   5.6099 -147.4922 13.83817 
1 1 1   16    5   13 o  138.259   4.6956  125.024   7.1241  151.493   6.1188 -26.46917 9.391130 
1 1 1   16    5   14 o   94.714   3.5919   90.697   5.1522   98.730   5.0063 -8.032608 7.183854 
1 1 1   16    5   15 o  141.918   5.1619  141.342   7.4313  142.494   7.1663 -1.152496 10.32380 
1 1 1   16    5   16 o   32.865   3.7359   33.271   4.6347   32.458   5.8606 0.8129616 7.471753 
1 1 1   16    5   17 o   42.807   3.2442   43.877   4.0914   41.738   5.0358 2.138542 6.488321 
1 1 1   16    5   18 o   84.704   3.7864   81.512   5.4284   87.896   5.2802 -6.384850 7.572853 
1 1 1   16    5   19 o   69.900   3.7903   66.453   4.8990   73.347   5.7850 -6.893814 7.580670 
1 1 1   16    5   20 o   33.693   4.6002   27.315   6.7833   40.071   6.2157 -12.75622 9.200477 
1 1 1   16    5   21 o   50.057   4.2669   17.806   7.0804   82.309   4.7638 -64.50302 8.533784 
1 1 1   16    5   22 o  102.555   3.9473  101.758   4.9392  103.353   6.1586 -1.594536 7.894547 
1 1 1   16    5   23 o   33.401   4.3863   27.987   6.1816   38.816   6.2247 -10.82903 8.772650 
1 1 1   16    5   24 o   27.655   5.0061   21.396   6.8912   33.914   7.2633 -12.51799 10.01217 
1 1 1   16    5   25 o   18.774   5.5860   17.624   7.8218   19.925   7.9771 -2.301029 11.17208 
1 1 1   16    5   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    5   27 o   23.788   5.0391   15.635   6.4630   31.941   7.7329 -16.30630 10.07812 
1 1 1   16    5   28 o   16.041   5.0812   14.461   6.9512   17.620   7.4133 -3.159383 10.16248 
1 1 1   16    5   29 o   24.689   5.7460   25.206   7.1338   24.172   9.0097 1.033819 11.49196 
1 1 1   16    5   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    0 o  165.741   4.9929  158.946   7.8337  172.536   6.1926 -13.59012 9.985755 
1 1 1   16    6    1 f  127.975   3.5510  121.650   5.2473  134.300   4.7858 -12.65032 7.101973 
1 1 1   16    6    2 o   29.018   2.2211   28.631   3.2528   29.405   3.0255 -0.7741013 4.442300 
1 1 1   16    6    3 o   50.512   2.0223   51.324   2.9569   49.700   2.7595 1.623394 4.044570 
1 1 1   16    6    4 o   74.763   2.3470   75.159   3.2431   74.367   3.3934 0.7919693 4.693932 
1 1 1   16    6    5 o   88.979   3.0161   95.616   4.4574   82.343   4.0643 13.27337 6.032151 
1 1 1   16    6    6 o   68.390   2.4271   81.865   3.5130   54.914   3.3501 26.95116 4.854257 
1 1 1   16    6    7 o   76.684   2.3338   77.285   3.4631   76.084   3.1295 1.201035 4.667697 
1 1 1   16    6    8 o   77.640   2.9291   53.346   4.6804  101.934   3.5231 -48.58782 5.858201 
1 1 1   16    6    9 o   72.593   2.6279   74.661   3.9905   70.525   3.4204 4.135956 5.255808 
1 1 1   16    6   10 o   28.327   3.0558   14.033   5.2424   42.621   3.1416 -28.58746 6.111638 
1 1 1   16    6   11 o   49.036   2.3815   43.366   3.5442   54.705   3.1820 -11.33856 4.763000 
1 1 1   16    6   12 o   96.008   3.5067  101.974   4.7991   90.043   5.1144 11.93105 7.013451 
1 1 1   16    6   13 o   76.860   2.9375   73.329   4.1667   80.391   4.1417 -7.061508 5.874982 
1 1 1   16    6   14 o  101.181   3.7877  101.763   5.1866  100.598   5.5214 1.164764 7.575370 
1 1 1   16    6   15 o   39.726   2.8462   37.767   4.4063   41.685   3.6038 -3.917923 5.692406 
1 1 1   16    6   16 o   82.267   3.4886   82.512   4.5725   82.021   5.2701 0.4910126 6.977200 
1 1 1   16    6   17 o   45.766   3.2814   45.062   4.0913   46.470   5.1315 -1.407444 6.562837 
1 1 1   16    6   18 o  101.343   4.7576   85.688   6.7429  116.997   6.7134 -31.30923 9.515112 
1 1 1   16    6   19 o   29.967   4.0937   16.502   6.4701   43.432   5.0170 -26.93043 8.187366 
1 1 1   16    6   20 o   94.025   4.1887   92.441   5.0370   95.609   6.6939 -3.167946 8.377337 
1 1 1   16    6   21 o   83.284   3.7339   82.444   4.4898   84.125   5.9675 -1.680809 7.467862 
1 1 1   16    6   22 o   18.085   4.8549   20.580   6.8641   15.590   6.8677 4.990057 9.709857 
1 1 1   16    6   23 o   16.593   4.6739   12.478   5.6886   20.707   7.4176 -8.229351 9.347783 
1 1 1   16    6   24 f   34.228   4.6547   32.814   5.0400   35.643   7.8271 -2.829418 9.309392 
1 1 1   16    6   25 o   36.602   4.2429   32.777   5.3964   40.427   6.5490 -7.649796 8.485900 
1 1 1   16    6   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6   27 o   24.710   9.6607  ?   ?    24.710   9.6607      ?      ? 
1 1 1   16    6   28 o   17.342   5.0457   15.671   6.5931   19.013   7.6398 -3.342001 10.09133 
1 1 1   16    6   29 o   15.170   4.7921   14.820   6.4677   15.521   7.0728 -0.7011242 9.584161 
1 1 1   16    6   30 o   16.587   5.1712   14.437   6.3956   18.737   8.1279 -4.300088 10.34245 
1 1 1   16    7    0 o  237.887   10.030  237.887   10.030  ?   ?       ?      ? 
1 1 1   16    7    1 o   53.171   1.7089   52.722   2.2757   53.620   2.5500 -0.8983955 3.417773 
1 1 1   16    7    2 o   98.057   2.7767  102.505   3.6605   93.610   4.1762 8.895393 5.553404 
1 1 1   16    7    3 o   61.523   2.3204   55.255   3.3485   67.792   3.2131 -12.53617 4.640751 
1 1 1   16    7    4 o   81.964   2.4599   79.633   3.6673   84.294   3.2795 -4.661697 4.919759 
1 1 1   16    7    5 o   89.643   2.8467   90.286   4.1537   89.000   3.8936 1.285889 5.693331 
1 1 1   16    7    6 o   72.812   2.5417   64.201   3.5072   81.424   3.6799 -17.22234 5.083493 
1 1 1   16    7    7 o   73.310   2.6134   74.883   3.7192   71.737   3.6726 3.145256 5.226893 
1 1 1   16    7    8 o  108.438   3.3721   95.709   4.4825  121.168   5.0389 -25.45907 6.744140 
1 1 1   16    7    9 o   15.403   3.6057   14.306   4.8998   16.500   5.2912 -2.194060 7.211401 
1 1 1   16    7   10 o  114.295   3.6344  117.585   4.7385  111.005   5.5119 6.580818 7.268727 
1 1 1   16    7   11 o   74.521   2.6836   76.379   4.0827   72.664   3.4840 3.715195 5.367155 
1 1 1   16    7   12 o   96.427   6.1476   34.310   10.993  158.544   5.5074 -124.2346 12.29522 
1 1 1   16    7   13 o   38.899   3.4310   23.904   5.8673   53.894   3.5585 -29.98961 6.862034 
1 1 1   16    7   14 o   63.293   3.1062   62.915   4.1103   63.671   4.6583 -0.7565994 6.212491 
1 1 1   16    7   15 o   69.584   2.5750   68.990   4.0671   70.178   3.1593 -1.187370 5.149936 
1 1 1   16    7   16 o   44.219   3.0440   42.539   4.0878   45.899   4.5115 -3.359863 6.088031 
1 1 1   16    7   17 o   62.275   2.9744   60.903   4.0279   63.646   4.3777 -2.743134 5.948850 
1 1 1   16    7   18 o   38.584   4.0606   22.951   6.6513   54.216   4.6600 -31.26528 8.121297 
1 1 1   16    7   19 o   35.060   4.2170   33.279   6.1602   36.842   5.7605 -3.563457 8.434006 
1 1 1   16    7   20 o   45.709   3.4168   44.711   4.5242   46.706   5.1216 -1.995335 6.833689 
1 1 1   16    7   21 o   22.623   4.9706   17.999   6.8594   27.247   7.1957 -9.248264 9.941276 
1 1 1   16    7   22 o   24.330   5.9764   26.605   8.8475   22.055   8.0368 4.550274 11.95277 
1 1 1   16    7   23 o   37.033   4.9742   38.222   4.4176   35.844   8.9138 2.377625 9.948458 
1 1 1   16    7   24 o   40.585   4.1025   16.546   6.9045   64.623   4.4330 -48.07652 8.205033 
1 1 1   16    7   25 o   31.423   4.8982   32.159   6.3577   30.688   7.4532 1.471096 9.796421 
1 1 1   16    7   26 o   17.435   6.7490   17.435   6.7490  ?   ?       ?      ? 
1 1 1   16    7   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7   28 o   17.709   5.0992   15.991   6.5682   19.427   7.8018 -3.435627 10.19845 
1 1 1   16    7   29 o   18.955   5.9849   18.376   8.1562   19.534   8.7609 -1.157839 11.96983 
1 1 1   16    7   30 o   15.617   4.8687   12.229   5.7119   19.006   7.8862 -6.777287 9.737463 
1 1 1   16    8    0 o  207.510   6.5156  172.980   9.0887  242.039   9.3384 -69.05827 13.03115 
1 1 1   16    8    1 o   65.635   2.5186   66.244   3.1636   65.026   3.9198 1.217690 5.037214 
1 1 1   16    8    2 o  132.279   3.6140  127.998   5.2101  136.559   5.0099 -8.560944 7.227978 
1 1 1   16    8    3 o   50.704   2.1041   54.973   3.0524   46.435   2.8968 8.537888 4.208168 
1 1 1   16    8    4 o  138.128   4.5664  149.458   5.6953  126.797   7.1395 22.66086 9.132791 
1 1 1   16    8    5 o   77.598   2.4933   79.278   3.5426   75.919   3.5094 3.359138 4.986546 
1 1 1   16    8    6 o   25.933   2.9295   14.283   4.6436   37.583   3.5728 -23.30016 5.859020 
1 1 1   16    8    7 o  107.020   3.1718   98.352   4.7998  115.688   4.1478 -17.33530 6.343676 
1 1 1   16    8    8 o  100.769   3.3084  102.937   4.4352   98.601   4.9104 4.336334 6.616821 
1 1 1   16    8    9 o   76.306   2.4478   75.701   3.4204   76.910   3.5024 -1.209496 4.895512 
1 1 1   16    8   10 o  109.663   3.1915  109.698   4.5388  109.629   4.4879 0.6817627E-01 6.382960 
1 1 1   16    8   11 o  107.429   3.5170  123.789   4.8238   91.068   5.1193 32.72131 7.033955 
1 1 1   16    8   12 o  131.059   3.7671  126.526   5.8435  135.592   4.7559 -9.066055 7.534257 
1 1 1   16    8   13 o   17.340   4.0264   19.982   5.5547   14.698   5.8303 5.283183 8.052790 
1 1 1   16    8   14 o   82.713   3.2887   78.971   5.5680   86.454   3.5013 -7.482338 6.577329 
1 1 1   16    8   15 o   72.289   5.0744   26.547   8.7699  118.031   5.1074 -91.48386 10.14875 
1 1 1   16    8   16 o   49.124   2.9439   50.561   3.7167   47.687   4.5663 2.873985 5.887722 
1 1 1   16    8   17 o   69.084   3.0721   64.259   4.1975   73.908   4.4871 -9.649040 6.144289 
1 1 1   16    8   18 o   42.935   3.9183   16.168   6.6098   69.701   4.2098 -53.53284 7.836602 
1 1 1   16    8   19 o  108.581   4.5644  115.587   6.2500  101.575   6.6537 14.01213 9.128762 
1 1 1   16    8   20 o   23.540   5.0497   23.974   6.6242   23.106   7.6234 0.8679676 10.09931 
1 1 1   16    8   21 o   31.779   4.1258   15.259   6.3377   48.298   5.2841 -33.03816 8.251507 
1 1 1   16    8   22 o   24.042   5.1484   22.567   6.9491   25.518   7.5984 -2.950718 10.29689 
1 1 1   16    8   23 o   24.470   4.1250   11.342   5.3897   37.599   6.2461 -26.25691 8.249976 
1 1 1   16    8   24 o   77.592   3.4145   74.517   4.5292   80.667   5.1109 -6.150070 6.828931 
1 1 1   16    8   25 o   40.986   4.2904   18.335   7.1506   63.637   4.7433 -45.30225 8.580807 
1 1 1   16    8   26 o   14.155   4.4877   14.022   6.1660   14.289   6.5221 -0.2668505 8.975360 
1 1 1   16    8   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    8   28 o   32.804   4.7342   34.780   5.4574   30.829   7.7373 3.950134 9.468335 
1 1 1   16    8   29 o   14.739   4.5611   11.059   5.1945   18.419   7.4986 -7.359931 9.122106 
1 1 1   16    8   30 o   28.191   5.6892   29.605   6.7814   26.777   9.1368 2.828554 11.37841 
1 1 1   16    8   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    9    0 f   55.585   1.7628   55.879   2.4934   55.292   2.4925 0.5866699 3.525572 
1 1 1   16    9    1 o   13.542   2.6971   11.431   3.7863   15.652   3.8419 -4.221270 5.394107 
1 1 1   16    9    2 o   28.066   2.2030   20.444   3.6702   35.687   2.4379 -15.24255 4.406077 
1 1 1   16    9    3 o  129.267   3.7676  134.836   5.0734  123.697   5.5712 11.13913 7.535120 
1 1 1   16    9    4 o   65.763   2.7201   81.416   3.1866   50.110   4.4093 31.30646 5.440249 
1 1 1   16    9    5 o   70.426   2.2221   69.985   3.0264   70.867   3.2545 -0.8817673 4.444189 
1 1 1   16    9    6 o  221.274   6.6530  228.880   8.3011  213.669   10.399 15.21085 13.30600 
1 1 1   16    9    7 o  173.473   6.9667  172.562   11.630  174.384   7.6736 -1.821259 13.93337 
1 1 1   16    9    8 o  131.576   4.0127  131.098   5.9874  132.054   5.3441 -0.9563599 8.025451 
1 1 1   16    9    9 o   30.026   2.6577   30.043   3.5776   30.009   3.9311 0.3396606E-01 5.315354 
1 1 1   16    9   10 o   86.548   2.7931   86.208   3.5065   86.888   4.3485 -0.6799316 5.586116 
1 1 1   16    9   11 o   84.431   2.4781   82.962   3.6103   85.899   3.3954 -2.937820 4.956107 
1 1 1   16    9   12 o   83.845   3.4718   60.460   5.3523  107.230   4.4234 -46.77069 6.943603 
1 1 1   16    9   13 o   49.801   3.9519   17.981   6.6745   81.622   4.2332 -63.64033 7.903724 
1 1 1   16    9   14 o   53.051   3.0116   54.208   3.7876   51.895   4.6833 2.312946 6.023219 
1 1 1   16    9   15 o   16.318   4.3293   13.342   5.6684   19.294   6.5452 -5.952012 8.658545 
1 1 1   16    9   16 o   67.996   3.2225   68.670   4.1701   67.321   4.9141 1.349533 6.444961 
1 1 1   16    9   17 o   67.696   3.2240   65.887   4.2228   69.505   4.8729 -3.618362 6.448061 
1 1 1   16    9   18 o   58.174   4.7287   23.260   7.8161   93.088   5.3247 -69.82807 9.457495 
1 1 1   16    9   19 o   44.095   3.7708   47.053   4.1793   41.137   6.2778 5.916290 7.541654 
1 1 1   16    9   20 o   15.011   6.3358   15.011   6.3358  ?   ?       ?      ? 
1 1 1   16    9   21 o   69.114   4.0847   69.114   4.0847  ?   ?       ?      ? 
1 1 1   16    9   22 o   32.750   4.2514   15.863   6.6381   49.636   5.3136 -33.77271 8.502812 
1 1 1   16    9   23 o   53.693   3.3981   50.441   4.5300   56.945   5.0662 -6.504349 6.796162 
1 1 1   16    9   24 o   19.429   5.2535   14.658   6.3414   24.200   8.3775 -9.541387 10.50696 
1 1 1   16    9   25 o   56.921   3.4576   53.517   4.8252   60.324   4.9535 -6.807442 6.915226 
1 1 1   16    9   26 o   39.296   4.4827   20.484   7.4041   58.107   5.0557 -37.62292 8.965480 
1 1 1   16    9   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    9   28 o   49.272   6.8221  ?   ?    49.272   6.8221      ?      ? 
1 1 1   16    9   29 o   20.803   5.3620   18.648   7.2532   22.958   7.8992 -4.309387 10.72408 
1 1 1   16    9   30 o   25.003   5.7598   25.037   8.0415   24.970   8.2482 0.6700706E-01 11.51953 
1 1 1   16    9   31 o   13.251   4.3373   14.722   6.5199   11.780   5.7220 2.941402 8.674639 
1 1 1   16   10    0 o  115.788   3.8867  148.692   3.7718   82.884   6.7971 65.80788 7.773495 
1 1 1   16   10    1 o   51.467   1.9679   40.521   2.8972   62.412   2.6641 -21.89157 3.935880 
1 1 1   16   10    2 o   53.706   1.9271   54.654   2.4889   52.758   2.9428 1.896286 3.854167 
1 1 1   16   10    3 o   76.768   2.4074   80.022   3.5034   73.515   3.3027 6.506615 4.814767 
1 1 1   16   10    4 f  110.098   4.9067  110.098   4.9067  ?   ?       ?      ? 
1 1 1   16   10    5 o  125.252   3.9891  133.696   5.5302  116.808   5.7505 16.88792 7.978234 
1 1 1   16   10    6 o   68.884   2.3297   68.000   3.2271   69.768   3.3608 -1.767555 4.659339 
1 1 1   16   10    7 o   24.703   2.7619   28.151   3.1298   21.255   4.5516 6.895876 5.523865 
1 1 1   16   10    8 o   36.628   2.2996   34.070   3.1814   39.187   3.3214 -5.117050 4.599270 
1 1 1   16   10    9 o  115.508   7.1405   45.232   13.177  185.785   5.5052 -140.5537 14.28093 
1 1 1   16   10   10 o   63.724   2.2802   62.968   3.0436   64.480   3.3962 -1.512413 4.560434 
1 1 1   16   10   11 o   85.797   2.6439   74.383   4.0928   97.211   3.3482 -22.82751 5.287853 
1 1 1   16   10   12 o  150.961   5.3874  155.460   6.8214  146.461   8.3407 8.998520 10.77490 
1 1 1   16   10   13 o   94.759   3.4325  101.752   4.1285   87.767   5.4848 13.98530 6.864950 
1 1 1   16   10   14 o  114.943   7.5435   39.448   13.506  190.439   6.7235 -150.9912 15.08706 
1 1 1   16   10   15 o   55.918   2.8237   54.992   3.9081   56.844   4.0768 -1.851864 5.647449 
1 1 1   16   10   16 o   57.218   4.5267   22.547   7.7385   91.890   4.6991 -69.34341 9.053491 
1 1 1   16   10   17 o   73.065   3.1342   73.031   4.2360   73.099   4.6205 -0.6877899E-01 6.268407 
1 1 1   16   10   18 o   15.185   4.5092   13.722   5.9192   16.649   6.8041 -2.927229 9.018489 
1 1 1   16   10   19 o   51.911   3.3113   50.296   4.4789   53.526   4.8785 -3.230122 6.622692 
1 1 1   16   10   20 f   36.736   3.9324   39.294   4.5141   34.178   6.4403 5.116505 7.864724 
1 1 1   16   10   21 o   52.780   4.3025   35.796   7.0255   69.763   4.9687 -33.96780 8.604988 
1 1 1   16   10   22 o   25.670   4.9382   26.603   6.4875   24.736   7.4468 1.866943 9.876375 
1 1 1   16   10   23 o   26.906   5.1302   13.933   6.1725   39.878   8.1960 -25.94437 10.26034 
1 1 1   16   10   24 o   27.177   5.2847   26.544   6.9894   27.811   7.9285 -1.266285 10.56945 
1 1 1   16   10   25 o   48.785   4.3213   15.492   6.9131   82.078   5.1871 -66.58623 8.642687 
1 1 1   16   10   26 o   32.937   4.8386   21.792   7.4776   44.083   6.1428 -22.29161 9.677279 
1 1 1   16   10   27 f   29.863   6.8910   29.863   6.8910  ?   ?       ?      ? 
1 1 1   16   10   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   10   29 o   61.378   4.8117   65.161   5.0818   57.595   8.1722 7.566422 9.623410 
1 1 1   16   10   30 o   35.034   5.5234   40.931   6.4813   29.137   8.9456 11.79373 11.04676 
1 1 1   16   10   31 o   14.935   4.7342   13.777   6.2468   16.094   7.1153 -2.316614 9.468396 
1 1 1   16   11    0 o   29.053   1.7417   27.296   2.5281   30.811   2.3963 -3.514793 3.483339 
1 1 1   16   11    1 o   63.975   2.1227   63.836   2.6442   64.114   3.3213 -0.2773781 4.245317 
1 1 1   16   11    2 o   88.813   3.4864   59.951   5.6301  117.676   4.1135 -57.72527 6.972738 
1 1 1   16   11    3 o  104.028   2.9992  103.026   4.5609  105.031   3.8960 -2.005249 5.998395 
1 1 1   16   11    4 o   70.310   2.2439   72.346   3.0217   68.274   3.3180 4.071922 4.487773 
1 1 1   16   11    5 o   33.949   2.7713   13.343   5.0741   54.555   2.2304 -41.21215 5.542630 
1 1 1   16   11    6 o  149.927   4.9656  190.655   5.7160  109.198   8.1214 81.45665 9.931248 
1 1 1   16   11    7 o  118.923   4.5900   88.126   6.4720  149.720   6.5103 -61.59415 9.179955 
1 1 1   16   11    8 o   61.517   2.7658   77.645   2.8225   45.389   4.7573 32.25610 5.531606 
1 1 1   16   11    9 o   67.028   2.9660   45.013   4.8317   89.043   3.4413 -44.02970 5.931992 
1 1 1   16   11   10 o   50.148   2.3698   51.477   3.1198   48.818   3.5679 2.659164 4.739569 
1 1 1   16   11   11 o   56.841   3.4086   33.737   5.4480   79.946   4.0979 -46.20823 6.817116 
1 1 1   16   11   12 o  154.888   4.8494  151.820   6.3973  157.956   7.2897 -6.136276 9.698742 
1 1 1   16   11   13 o   63.751   4.3552   18.003   7.6175  109.499   4.2242 -91.49625 8.710334 
1 1 1   16   11   14 o   64.108   2.8201   58.239   4.0290   69.977   3.9470 -11.73725 5.640158 
1 1 1   16   11   15 o  125.641   3.7963  125.792   5.8935  125.489   4.7869 0.3032379 7.592620 
1 1 1   16   11   16 f   36.392   3.8959   15.678   6.3861   57.106   4.4643 -41.42717 7.791868 
1 1 1   16   11   17 f   75.816   3.3449   73.665   4.2403   77.967   5.1742 -4.301735 6.689732 
1 1 1   16   11   18 o   50.087   4.2370   17.234   7.0186   82.941   4.7487 -65.70652 8.474088 
1 1 1   16   11   19 o   20.073   5.0062   16.672   6.6696   23.474   7.4676 -6.801752 10.01240 
1 1 1   16   11   20 o  106.741   4.5811  107.947   5.8012  105.534   7.0918 2.413452 9.162275 
1 1 1   16   11   21 o   54.728   4.7037   20.913   7.7776   88.542   5.2923 -67.62856 9.407425 
1 1 1   16   11   22 o   23.822   5.0358   18.664   6.7423   28.980   7.4820 -10.31511 10.07169 
1 1 1   16   11   23 o   28.971   4.9223   31.241   6.3847   26.702   7.4934 4.538536 9.844520 
1 1 1   16   11   24 o   25.515   4.5794   14.413   6.3576   36.617   6.5926 -22.20403 9.158724 
1 1 1   16   11   25 o   26.587   5.0189   20.078   7.4787   33.096   6.6952 -13.01713 10.03779 
1 1 1   16   11   26 o   74.212   3.8096   73.282   4.5451   75.141   6.1151 -1.858994 7.619222 
1 1 1   16   11   27 o   25.384   5.1715   19.973   7.3194   30.795   7.3078 -10.82183 10.34303 
1 1 1   16   11   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   11   29 o   24.255   5.4267   21.464   7.6629   27.046   7.6860 -5.582167 10.85331 
1 1 1   16   11   30 o   17.081   5.0519   15.504   6.7682   18.659   7.5020 -3.155566 10.10382 
1 1 1   16   11   31 o   13.056   4.2510   13.766   6.1321   12.347   5.8892 1.419205 8.502015 
1 1 1   16   12    0 o   89.571   2.5772   96.593   3.4564   82.548   3.8237 14.04543 5.154346 
1 1 1   16   12    1 o   60.224   2.7320   38.381   4.5831   82.067   2.9749 -43.68613 5.463977 
1 1 1   16   12    2 o   38.101   1.8726   35.222   2.7253   40.981   2.5688 -5.758812 3.745156 
1 1 1   16   12    3 o   72.377   2.5497   84.855   2.9855   59.898   4.1341 24.95713 5.099420 
1 1 1   16   12    4 o   46.687   3.3263   24.179   5.4452   69.194   3.8219 -45.01431 6.652643 
1 1 1   16   12    5 o   34.296   2.8795   17.163   5.0802   51.428   2.7124 -34.26517 5.758945 
1 1 1   16   12    6 o   89.445   2.7717   89.532   4.0316   89.357   3.8047 0.1748810 5.543385 
1 1 1   16   12    7 o  132.170   3.8598  133.774   5.1773  130.566   5.7261 3.207718 7.719606 
1 1 1   16   12    8 o  149.770   10.589   59.995   17.611  239.545   11.762 -179.5494 21.17766 
1 1 1   16   12    9 o   74.675   2.6619   61.287   4.1913   88.063   3.2827 -26.77608 5.323840 
1 1 1   16   12   10 o   77.307   2.6391   88.493   3.0873   66.120   4.2812 22.37370 5.278296 
1 1 1   16   12   11 o   38.595   2.9034   45.548   4.1958   31.643   4.0143 13.90550 5.806845 
1 1 1   16   12   12 o   63.341   4.3663   25.317   7.9880  101.364   3.5287 -76.04671 8.732689 
1 1 1   16   12   13 o   92.061   3.0603   88.638   4.0317   95.485   4.6051 -6.846931 6.120540 
1 1 1   16   12   14 o  127.510   4.3100  129.000   5.4927  126.021   6.6433 2.979790 8.619929 
1 1 1   16   12   15 o   70.496   4.8336   19.308   8.2686  121.684   5.0084 -102.3762 9.667136 
1 1 1   16   12   16 o   32.318   3.6633   18.425   6.4646   46.210   3.4479 -27.78458 7.326579 
1 1 1   16   12   17 o   36.890   3.4716   31.642   5.1793   42.138   4.6241 -10.49554 6.943139 
1 1 1   16   12   18 o   15.389   4.3475   18.889   6.6340   11.888   5.6206 7.000298 8.694937 
1 1 1   16   12   19 o   25.179   4.1192   13.366   6.0216   36.991   5.6225 -23.62498 8.238455 
1 1 1   16   12   20 o   43.568   3.7208   40.699   5.1451   46.437   5.3765 -5.738346 7.441693 
1 1 1   16   12   21 o   38.910   3.2444   38.473   4.9369   39.348   4.2107 -0.8758278 6.488710 
1 1 1   16   12   22 o   24.566   4.7788   17.186   6.7943   31.947   6.7220 -14.76097 9.557626 
1 1 1   16   12   23 o   32.902   4.5049   15.277   6.4834   50.527   6.2563 -35.24986 9.009761 
1 1 1   16   12   24 o   55.583   3.5781   57.190   4.9861   53.977   5.1332 3.212120 7.156193 
1 1 1   16   12   25 o   37.547   4.2032   38.779   5.1055   36.316   6.6784 2.462868 8.406366 
1 1 1   16   12   26 o   36.921   4.5341   22.146   7.6635   51.697   4.8481 -29.55135 9.068286 
1 1 1   16   12   27 o   30.720   4.9650   20.901   7.5625   40.539   6.4352 -19.63764 9.929919 
1 1 1   16   12   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   12   29 o   20.610   7.4730  ?   ?    20.610   7.4730      ?      ? 
1 1 1   16   12   30 o   18.371   5.2218   16.671   7.0259   20.071   7.7270 -3.400572 10.44362 
1 1 1   16   12   31 o   13.123   4.3160   12.042   5.7344   14.205   6.4520 -2.163285 8.632046 
1 1 1   16   13    0 o  134.127   3.9661  151.153   5.6789  117.100   5.5380 34.05248 7.932150 
1 1 1   16   13    1 o   88.047   2.8773  102.620   3.4419   73.474   4.6118 29.14596 5.754641 
1 1 1   16   13    2 f   97.253   3.3711   81.003   4.5792  113.503   4.9487 -32.50093 6.742266 
1 1 1   16   13    3 o   15.186   2.8324   10.190   4.2183   20.182   3.7811 -9.992407 5.664893 
1 1 1   16   13    4 o   10.428   3.0140   10.891   4.4003   9.9647   4.1199 0.9261436 6.027960 
1 1 1   16   13    5 o   45.427   3.3563   23.212   5.7250   67.642   3.5046 -44.42976 6.712532 
1 1 1   16   13    6 o   54.289   3.1584   30.140   5.4845   78.439   3.1340 -48.29844 6.316820 
1 1 1   16   13    7 o   71.554   3.1631   43.326   5.4369   99.783   3.2344 -56.45700 6.326234 
1 1 1   16   13    8 o   79.587   3.1322   57.903   4.7143  101.272   4.1253 -43.36868 6.264377 
1 1 1   16   13    9 o   94.998   3.1400   80.321   4.6251  109.676   4.2483 -29.35429 6.280058 
1 1 1   16   13   10 f  108.280   3.3190  103.760   4.5418  112.800   4.8410 -9.039848 6.638001 
1 1 1   16   13   11 o  173.362   5.0151  185.560   7.0044  161.164   7.1793 24.39519 10.03017 
1 1 1   16   13   12 o  114.685   3.9447  129.826   4.7725   99.543   6.2821 30.28284 7.889316 
1 1 1   16   13   13 o   42.574   2.8729   43.059   4.2519   42.088   3.8646 0.9706535 5.745780 
1 1 1   16   13   14 o   98.567   6.4786   29.001   11.679  168.134   5.6127 -139.1328 12.95725 
1 1 1   16   13   15 o   29.834   3.5523   13.649   5.8065   46.019   4.0940 -32.36948 7.104673 
1 1 1   16   13   16 o   58.087   3.5103   46.147   5.0003   70.027   4.9280 -23.87973 7.020547 
1 1 1   16   13   17 o   85.828   3.3617   83.768   4.6586   87.887   4.8479 -4.118507 6.723474 
1 1 1   16   13   18 o   54.337   3.2849   56.940   4.3642   51.734   4.9108 5.206062 6.569796 
1 1 1   16   13   19 o   54.597   3.4516   54.846   4.8044   54.348   4.9569 0.4976883 6.903150 
1 1 1   16   13   20 o   19.810   4.9593   15.202   6.4609   24.418   7.5257 -9.216472 9.918652 
1 1 1   16   13   21 o   31.258   4.5714   17.789   7.0360   44.727   5.8383 -26.93837 9.142806 
1 1 1   16   13   22 o  114.708   5.1510  109.048   6.3192  120.369   8.1362 -11.32103 10.30196 
1 1 1   16   13   23 o   77.268   3.6782   78.474   4.7328   76.062   5.6319 2.412262 7.356443 
1 1 1   16   13   24 o   20.481   5.8973   23.515   9.3323   17.446   7.2124 6.068848 11.79452 
1 1 1   16   13   25 o   60.375   4.7973   18.088   7.8814  102.661   5.4716 -84.57393 9.594583 
1 1 1   16   13   26 o   35.011   4.3965   18.381   7.2615   51.641   4.9585 -33.26066 8.792942 
1 1 1   16   13   27 o   50.048   3.6081   48.096   5.2314   52.000   4.9704 -3.904202 7.216165 
1 1 1   16   13   28 o   21.810   7.3610   21.810   7.3610  ?   ?       ?      ? 
1 1 1   16   13   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   13   30 o   13.303   4.3296   12.418   5.7742   14.187   6.4530 -1.768364 8.659270 
1 1 1   16   13   31 o   16.335   4.8890   14.996   6.5571   17.675   7.2535 -2.679784 9.777998 
1 1 1   16   13   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14    0 o  163.922   4.2531  170.009   4.9016  157.835   6.9520 12.17380 8.506206 
1 1 1   16   14    1 o   31.395   2.3144   20.772   4.0110   42.019   2.3101 -21.24743 4.628705 
1 1 1   16   14    2 o   80.223   2.4714   93.274   3.3241   67.172   3.6582 26.10194 4.942886 
1 1 1   16   14    3 o  132.353   4.0485  114.437   5.9906  150.268   5.4473 -35.83170 8.096934 
1 1 1   16   14    4 o   72.732   4.7351   31.070   8.7207  114.393   3.6923 -83.32294 9.470181 
1 1 1   16   14    5 o   48.688   2.1258   50.334   2.8708   47.041   3.1361 3.293427 4.251677 
1 1 1   16   14    6 o   73.504   2.4124   75.099   3.2409   71.909   3.5743 3.190056 4.824827 
1 1 1   16   14    7 o   25.825   3.0247   27.201   3.9847   24.448   4.5515 2.753075 6.049301 
1 1 1   16   14    8 o   72.107   2.8889   57.159   4.0614   87.055   4.1096 -29.89608 5.777828 
1 1 1   16   14    9 o   75.869   3.4426   54.810   5.0268   96.927   4.7049 -42.11642 6.885135 
1 1 1   16   14   10 o   39.433   3.3314   15.630   5.8642   63.236   3.1627 -47.60583 6.662738 
1 1 1   16   14   11 o   76.195   4.6999   33.802   8.6643  118.589   3.6448 -84.78706 9.399769 
1 1 1   16   14   12 o   80.593   5.1753   32.647   9.5975  128.540   3.8758 -95.89297 10.35053 
1 1 1   16   14   13 o   60.854   4.2977   27.993   7.3838   93.716   4.4000 -65.72333 8.595316 
1 1 1   16   14   14 o   43.141   4.7644   43.141   4.7644  ?   ?       ?      ? 
1 1 1   16   14   15 o   73.809   4.4780   40.129   7.6794  107.489   4.6083 -67.35950 8.955924 
1 1 1   16   14   16 f   18.700   4.5660   15.886   6.3821   21.513   6.5316 -5.627013 9.131983 
1 1 1   16   14   17 o   30.194   4.1062   25.895   6.3397   34.493   5.2201 -8.598318 8.212302 
1 1 1   16   14   18 f   33.334   3.9172   29.162   6.0307   37.506   5.0008 -8.343798 7.834373 
1 1 1   16   14   19 o   85.475   4.1622  102.693   4.8967   68.257   6.7318 34.43658 8.324381 
1 1 1   16   14   20 o   20.861   4.9715   22.507   6.8905   19.215   7.1681 3.292105 9.942902 
1 1 1   16   14   21 o   84.394   6.0326  ?   ?    84.394   6.0326      ?      ? 
1 1 1   16   14   22 o   33.949   3.9431   12.885   5.9501   55.014   5.1758 -42.12880 7.886284 
1 1 1   16   14   23 o   45.465   4.4306   18.389   7.3718   72.542   4.9170 -54.15285 8.861133 
1 1 1   16   14   24 o   14.507   4.5863   13.813   6.2722   15.201   6.6930 -1.387589 9.172618 
1 1 1   16   14   25 o   20.554   5.1369   19.702   7.0140   21.405   7.5070 -1.702938 10.27385 
1 1 1   16   14   26 o   46.057   3.9305   44.550   5.6835   47.565   5.4306 -3.015022 7.860919 
1 1 1   16   14   27 o   46.856   3.8871   51.383   5.0010   42.330   5.9523 9.052868 7.774287 
1 1 1   16   14   28 o   19.079   5.6146   13.941   6.3239   24.218   9.2793 -10.27642 11.22924 
1 1 1   16   14   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14   30 o   16.400   4.9628   14.043   6.3192   18.757   7.6540 -4.713477 9.925504 
1 1 1   16   14   31 o   13.498   4.4019   10.862   5.3019   16.133   7.0281 -5.270966 8.803703 
1 1 1   16   14   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15    0 o   72.653   2.2729   78.191   3.3217   67.115   3.1034 11.07607 4.545895 
1 1 1   16   15    1 o   48.268   1.6481   44.438   2.0193   52.097   2.6052 -7.659248 3.296167 
1 1 1   16   15    2 o   48.166   1.8490   58.160   2.2649   38.172   2.9233 19.98788 3.698006 
1 1 1   16   15    3 o   68.856   3.4206   40.341   6.0519   97.372   3.1902 -57.03046 6.841227 
1 1 1   16   15    4 o   71.380   2.2590   72.010   3.3256   70.750   3.0582 1.260056 4.517966 
1 1 1   16   15    5 o   60.623   3.6884   31.369   6.7121   89.877   3.0601 -58.50803 7.376718 
1 1 1   16   15    6 o   60.307   2.2368   62.155   3.0407   58.459   3.2813 3.695732 4.473580 
1 1 1   16   15    7 o   45.386   2.2152   39.268   3.3639   51.504   2.8830 -12.23585 4.430306 
1 1 1   16   15    8 o   37.735   3.1903   20.616   5.7042   54.853   2.8591 -34.23684 6.380654 
1 1 1   16   15    9 o   36.345   3.3960   42.221   5.6161   30.469   3.8199 11.75191 6.792099 
1 1 1   16   15   10 o   48.484   2.4430   47.542   3.4909   49.426   3.4187 -1.884148 4.886076 
1 1 1   16   15   11 o   30.227   3.3367   34.905   3.8856   25.549   5.4255 9.355841 6.673333 
1 1 1   16   15   12 o  144.924   4.4913  132.411   6.1653  157.438   6.5326 -25.02623 8.982533 
1 1 1   16   15   13 o   64.903   3.1551   45.377   5.1133   84.428   3.6978 -39.05036 6.310293 
1 1 1   16   15   14 o   97.366   4.9226   59.348   7.7419  135.385   6.0819 -76.03737 9.845179 
1 1 1   16   15   15 o   59.134   4.1995   30.054   7.1081   88.215   4.4742 -58.16095 8.398992 
1 1 1   16   15   16 o   81.131   5.5431   36.341   9.2331  125.922   6.1364 -89.58148 11.08627 
1 1 1   16   15   17 o   78.191   5.2991   38.133   8.7420  118.250   5.9916 -80.11702 10.59824 
1 1 1   16   15   18 o   93.461   6.4983   38.775   11.071  148.148   6.8069 -109.3732 12.99650 
1 1 1   16   15   19 o   69.933   4.3993   35.910   8.1272  103.956   3.3713 -68.04606 8.798683 
1 1 1   16   15   20 o   27.289   4.3246   17.463   6.6739   37.114   5.5016 -19.65086 8.649178 
1 1 1   16   15   21 o   18.590   4.7913   15.820   6.5972   21.360   6.9500 -5.540608 9.582600 
1 1 1   16   15   22 o   39.227   4.0517   35.120   5.7520   43.334   5.7077 -8.214294 8.103338 
1 1 1   16   15   23 o   67.432   3.8098   66.601   4.7080   68.262   5.9910 -1.660751 7.619578 
1 1 1   16   15   24 o   39.169   4.3089   36.087   6.6830   42.251   5.4410 -6.163696 8.617803 
1 1 1   16   15   25 o   37.388   4.0312   36.763   5.8482   38.013   5.5497 -1.249325 8.062340 
1 1 1   16   15   26 o   30.642   4.8454   29.449   7.0044   31.836   6.6969 -2.386572 9.690716 
1 1 1   16   15   27 o   20.772   5.3674   19.784   7.3581   21.760   7.8164 -1.976480 10.73487 
1 1 1   16   15   28 o   23.725   4.6818   14.671   6.4811   32.779   6.7581 -18.10817 9.363592 
1 1 1   16   15   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15   30 o   25.314   8.5027  ?   ?    25.314   8.5027      ?      ? 
1 1 1   16   15   31 o   30.925   5.4964   24.245   8.1427   37.605   7.3851 -13.36011 10.99287 
1 1 1   16   15   32 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16    0 o   72.290   1.9547   73.443   2.3823   71.136   3.0997 2.307899 3.909426 
1 1 1   16   16    1 o   27.966   1.4999   28.457   1.7803   27.475   2.4144 0.9820213 2.999816 
1 1 1   16   16    2 o   28.742   2.0047   25.503   2.9869   31.982   2.6746 -6.479130 4.009399 
1 1 1   16   16    3 o   10.173   3.0070   11.414   4.5785   8.9327   3.8993 2.481245 6.013930 
1 1 1   16   16    4 o   38.913   2.2190   44.787   3.1786   33.039   3.0971 11.74756 4.437966 
1 1 1   16   16    5 o   51.425   4.0489   20.395   6.9931   82.456   4.0832 -62.06099 8.097850 
1 1 1   16   16    6 o   56.998   2.3041   62.434   3.3338   51.563   3.1814 10.87067 4.608235 
1 1 1   16   16    7 o   15.235   3.6090   12.193   5.0617   18.277   5.1457 -6.084389 7.217943 
1 1 1   16   16    8 o   39.576   2.3544   40.298   3.3255   38.854   3.3336 1.444214 4.708733 
1 1 1   16   16    9 o   90.974   3.0658   77.397   4.4907  104.551   4.1749 -27.15459 6.131588 
1 1 1   16   16   10 o   53.629   4.1608   22.935   7.5701   84.322   3.4558 -61.38685 8.321625 
1 1 1   16   16   11 o   77.707   2.6950   81.687   3.4629   73.727   4.1305 7.960289 5.390069 
1 1 1   16   16   12 o  107.652   3.6204  106.206   4.8410  109.098   5.3845 -2.891136 7.240728 
1 1 1   16   16   13 o   70.557   2.9925   68.616   3.7699   72.497   4.6486 -3.881348 5.985070 
1 1 1   16   16   14 o   75.336   3.4922   48.386   5.9252  102.285   3.6979 -53.90001 6.984436 
1 1 1   16   16   15 o   24.961   3.5311   12.348   5.3322   37.573   4.6306 -25.22498 7.062235 
1 1 1   16   16   16 o   16.368   4.4761   12.557   5.4737   20.180   7.0837 -7.622577 8.952131 
1 1 1   16   16   17 o   58.698   4.6700   24.645   7.8467   92.750   5.0659 -68.10548 9.339949 
1 1 1   16   16   18 o   60.709   3.2038   59.924   3.9471   61.495   5.0477 -1.570782 6.407684 
1 1 1   16   16   19 o   28.269   4.6315   31.349   5.7326   25.189   7.2761 6.159946 9.263082 
1 1 1   16   16   20 o   23.184   4.8160   24.620   6.3819   21.748   7.2143 2.872713 9.631949 
1 1 1   16   16   21 o   28.943   4.6668   31.510   5.9254   26.375   7.2115 5.135023 9.333595 
1 1 1   16   16   22 o   38.303   3.7937   37.426   5.6080   39.181   5.1105 -1.755215 7.587315 
1 1 1   16   16   23 o   26.021   5.9875   25.800   9.6345   26.241   7.1120 -0.4405689 11.97510 
1 1 1   16   16   24 o   24.787   6.0878   26.848   9.7790   22.726   7.2538 4.121969 12.17564 
1 1 1   16   16   25 o   23.131   4.7843   12.435   5.8474   33.826   7.5741 -21.39032 9.568602 
1 1 1   16   16   26 o   17.076   4.9726   15.586   6.8078   18.566   7.2500 -2.980367 9.945279 
1 1 1   16   16   27 o   16.467   4.8740   15.116   6.6713   17.819   7.1077 -2.703333 9.748097 
1 1 1   16   16   28 o   16.680   4.7984   12.263   5.8339   21.097   7.6199 -8.833973 9.596735 
1 1 1   16   16   29 o   22.583   8.1105   22.583   8.1105  ?   ?       ?      ? 
1 1 1   16   16   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16   31 o   15.723   4.8187   14.026   6.3533   17.419   7.2467 -3.393040 9.637376 
1 1 1   16   17    0 o   36.848   1.5210   39.283   1.7746   34.414   2.4708 4.868328 3.042039 
1 1 1   16   17    1 o  128.829   3.3650  130.208   4.2400  127.449   5.2265 2.758217 6.730096 
1 1 1   16   17    2 o   69.058   2.1790   71.999   3.2223   66.116   2.9341 5.883102 4.357951 
1 1 1   16   17    3 o   93.649   3.3485   97.114   5.4444   90.184   3.8997 6.929756 6.696972 
1 1 1   16   17    4 o   74.464   2.3792   67.328   3.6633   81.601   3.0369 -14.27261 4.758411 
1 1 1   16   17    5 o   53.989   2.2114   62.612   2.7100   45.366   3.4952 17.24541 4.422721 
1 1 1   16   17    6 o   39.895   3.3961   21.357   6.3107   58.434   2.5117 -37.07697 6.792203 
1 1 1   16   17    7 o   96.099   2.7526   96.496   3.9242   95.702   3.8609 0.7945557 5.505140 
1 1 1   16   17    8 o   44.132   3.6028   20.973   6.7142   67.291   2.6152 -46.31852 7.205566 
1 1 1   16   17    9 o   75.066   2.4725   77.884   3.6087   72.248   3.3808 5.635643 4.944969 
1 1 1   16   17   10 o   30.894   3.3987   18.403   5.9861   43.384   3.2203 -24.98087 6.797327 
1 1 1   16   17   11 o   52.240   2.3818   55.182   3.2515   49.297   3.4812 5.885113 4.763535 
1 1 1   16   17   12 o   16.911   4.1764   16.695   6.0648   17.127   5.7434 -0.4322624 8.352708 
1 1 1   16   17   13 o   57.904   3.3307   39.355   5.2586   76.454   4.0893 -37.09879 6.661494 
1 1 1   16   17   14 o   67.308   5.1344   23.703   8.8687  110.913   5.1761 -87.21001 10.26875 
1 1 1   16   17   15 o   58.233   3.0840   56.027   4.4193   60.439   4.3028 -4.412071 6.167998 
1 1 1   16   17   16 o   15.562   4.3982   13.167   5.7367   17.958   6.6683 -4.790289 8.796360 
1 1 1   16   17   17 o   31.088   3.9383   32.081   4.9389   30.095   6.1359 1.986458 7.876674 
1 1 1   16   17   18 o   51.466   3.2943   43.194   4.7475   59.739   4.5685 -16.54509 6.588643 
1 1 1   16   17   19 o   13.349   4.0886   11.097   5.1901   15.601   6.3189 -4.503555 8.177117 
1 1 1   16   17   20 o   18.301   4.7559   15.540   6.2533   21.062   7.1673 -5.521914 9.511791 
1 1 1   16   17   21 o   19.864   4.8731   16.448   6.5777   23.279   7.1917 -6.830595 9.746128 
1 1 1   16   17   22 o   17.147   4.6318   12.691   5.7725   21.603   7.2451 -8.911246 9.263504 
1 1 1   16   17   23 o   33.766   3.7730   13.260   6.0345   54.272   4.5308 -41.01250 7.546089 
1 1 1   16   17   24 o   25.264   5.2224   22.966   7.5901   27.561   7.1752 -4.595341 10.44480 
1 1 1   16   17   25 o   19.026   5.2527   18.602   7.3810   19.450   7.4756 -0.8485947 10.50542 
1 1 1   16   17   26 o   20.839   5.2177   16.594   7.1270   25.085   7.6225 -8.490437 10.43538 
1 1 1   16   17   27 o   26.318   4.2147   12.672   5.9345   39.965   5.9864 -27.29293 8.429387 
1 1 1   16   17   28 o   21.054   5.1654   14.698   6.5233   27.409   8.0109 -12.71080 10.33087 
1 1 1   16   17   29 f   15.043   4.7087   15.805   6.8814   14.281   6.4291 1.523374 9.417348 
1 1 1   16   17   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   17   31 o   16.537   4.9525   13.626   6.2037   19.447   7.7216 -5.821423 9.904977 
1 1 1   16   18    0 o   96.450   3.1376   87.137   3.3659  105.763   5.2960 -18.62589 6.275150 
1 1 1   16   18    1 o  114.450   3.2553  110.865   4.2179  118.035   4.9596 -7.169991 6.510673 
1 1 1   16   18    2 o   75.494   2.2076   76.933   2.8176   74.055   3.3992 2.878380 4.415102 
1 1 1   16   18    3 o   72.099   2.0021   74.168   2.5994   70.030   3.0457 4.137695 4.004175 
1 1 1   16   18    4 o   24.772   2.4281   27.915   2.7595   21.629   3.9959 6.286211 4.856118 
1 1 1   16   18    5 o   87.227   3.6153   94.294   5.9971   80.160   4.0392 14.13383 7.230525 
1 1 1   16   18    6 o   98.585   4.1557   72.320   5.8517  124.851   5.9022 -52.53114 8.311339 
1 1 1   16   18    7 o  106.189   2.9050  106.969   4.1137  105.409   4.1029 1.559494 5.810043 
1 1 1   16   18    8 o   43.566   3.7054   15.323   6.2632   71.809   3.9613 -56.48648 7.410798 
1 1 1   16   18    9 o  176.941   4.9423  189.411   6.0778  164.472   7.7952 24.93835 9.884582 
1 1 1   16   18   10 o   20.644   3.4935   12.719   5.4176   28.568   4.4121 -15.84897 6.986921 
1 1 1   16   18   11 o   57.749   2.5252   71.403   2.9946   44.095   4.0669 27.30859 5.050447 
1 1 1   16   18   12 o   17.122   4.2340   17.438   5.8913   16.806   6.0826 0.6319370 8.467953 
1 1 1   16   18   13 o   15.264   4.0916   12.771   5.5133   17.757   6.0472 -4.985852 8.183248 
1 1 1   16   18   14 f   19.680   4.2566   22.858   5.8055   16.501   6.2266 6.357277 8.513203 
1 1 1   16   18   15 o   20.549   4.5836   19.649   6.5002   21.449   6.4641 -1.800430 9.167178 
1 1 1   16   18   16 o   29.875   3.8929   16.552   6.3609   43.198   4.4899 -26.64613 7.785884 
1 1 1   16   18   17 o   52.560   4.4834   17.066   7.1724   88.053   5.3814 -70.98650 8.966760 
1 1 1   16   18   18 o   89.713   3.6579   84.938   4.6532   94.488   5.6453 -9.549286 7.315863 
1 1 1   16   18   19 o   60.456   3.4133   61.327   4.1267   59.585   5.4381 1.741344 6.826616 
1 1 1   16   18   20 o   35.021   3.2900   36.682   4.9928   33.361   4.2859 3.320477 6.580081 
1 1 1   16   18   21 o   19.292   4.8312   15.698   6.5034   22.886   7.1462 -7.188107 9.662391 
1 1 1   16   18   22 o   22.331   5.2582   20.230   7.1716   24.431   7.6916 -4.200539 10.51631 
1 1 1   16   18   23 o   26.574   4.7128   18.824   7.1524   34.325   6.1390 -15.50084 9.425696 
1 1 1   16   18   24 o   15.479   4.7010   12.599   5.8256   18.358   7.3796 -5.758583 9.401911 
1 1 1   16   18   25 f   23.740   5.1947   16.621   6.9850   30.860   7.6909 -14.23856 10.38944 
1 1 1   16   18   26 o   18.701   5.2714   15.460   6.7912   21.943   8.0643 -6.482838 10.54289 
1 1 1   16   18   27 o   27.648   4.5515   13.328   6.1725   41.968   6.6906 -28.64019 9.102996 
1 1 1   16   18   28 o   19.851   5.1687   13.567   6.2956   26.135   8.1993 -12.56836 10.33743 
1 1 1   16   18   29 o   15.659   4.8800   14.007   6.3998   17.312   7.3690 -3.304536 9.760088 
1 1 1   16   18   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   18   31 f   13.573   6.4034  ?   ?    13.573   6.4034      ?      ? 
1 1 1   16   19    0 o   85.428   3.2910   85.428   3.2910  ?   ?       ?      ? 
1 1 1   16   19    1 o   79.008   2.3411   75.849   2.9626   82.168   3.6257 -6.318665 4.682150 
1 1 1   16   19    2 o   42.497   1.9370   39.785   2.6046   45.209   2.8679 -5.423969 3.874093 
1 1 1   16   19    3 o   95.550   2.4992   94.770   3.2497   96.330   3.7978 -1.559616 4.998404 
1 1 1   16   19    4 o  148.760   3.4442  151.270   4.4637  146.251   5.2465 5.019760 6.888373 
1 1 1   16   19    5 o  148.432   3.4853  151.640   4.5390  145.225   5.2902 6.415573 6.970567 
1 1 1   16   19    6 o   62.432   2.5129   60.684   4.2064   64.180   2.7505 -3.495914 5.025856 
1 1 1   16   19    7 o   82.461   2.4833   89.635   3.3699   75.288   3.6484 14.34628 4.966650 
1 1 1   16   19    8 o   45.447   3.3403   42.658   5.9264   48.236   3.0835 -5.577183 6.680601 
1 1 1   16   19    9 o   80.861   2.6066   72.516   3.9212   89.207   3.4355 -16.69119 5.213295 
1 1 1   16   19   10 o  114.315   3.5141  116.198   4.3169  112.433   5.5461 3.764542 7.028183 
1 1 1   16   19   11 o   79.739   2.8846   72.393   4.1143   87.084   4.0442 -14.69122 5.769100 
1 1 1   16   19   12 o   35.170   3.6169   17.123   6.3732   53.217   3.4222 -36.09380 7.233881 
1 1 1   16   19   13 o   63.638   2.8042   62.566   3.9776   64.711   3.9539 -2.144684 5.608477 
1 1 1   16   19   14 o   50.735   3.3724   36.680   5.5627   64.789   3.8142 -28.10952 6.744786 
1 1 1   16   19   15 o   14.803   4.2463   15.063   6.1460   14.543   5.8609 0.5195856 8.492566 
1 1 1   16   19   16 o   40.678   3.3358   40.790   4.5027   40.566   4.9230 0.2235374 6.671597 
1 1 1   16   19   17 o   59.175   3.2259   55.150   4.3019   63.201   4.8083 -8.051208 6.451832 
1 1 1   16   19   18 o   40.205   4.1477   20.763   7.0211   59.647   4.4178 -38.88396 8.295339 
1 1 1   16   19   19 o   25.794   4.2513   14.467   6.2686   37.121   5.7443 -22.65469 8.502524 
1 1 1   16   19   20 o   16.308   4.6980   19.262   7.1286   13.355   6.1212 5.906682 9.396087 
1 1 1   16   19   21 o   40.944   4.3436   53.275   4.2633   28.614   7.5692 24.66110 8.687252 
1 1 1   16   19   22 o   40.430   3.7469   37.734   5.3686   43.126   5.2283 -5.392284 7.493764 
1 1 1   16   19   23 o   18.475   5.0616   15.817   6.6449   21.133   7.6370 -5.315971 10.12313 
1 1 1   16   19   24 o   52.594   4.6084   32.850   8.0015   72.339   4.5745 -39.48962 9.216810 
1 1 1   16   19   25 o   18.580   4.9710   15.492   6.6248   21.668   7.4132 -6.176713 9.942005 
1 1 1   16   19   26 o   23.030   5.5556   19.943   7.4947   26.118   8.2029 -6.174900 11.11120 
1 1 1   16   19   27 o   21.002   5.3305   17.506   7.1688   24.498   7.8909 -6.991999 10.66110 
1 1 1   16   19   28 o   21.672   4.8030   12.321   5.8791   31.023   7.5967 -18.70219 9.605947 
1 1 1   16   19   29 o   15.638   4.8410   17.720   7.3282   13.557   6.3276 4.163677 9.681968 
1 1 1   16   19   30 o   17.422   7.4882   17.422   7.4882  ?   ?       ?      ? 
1 1 1   16   19   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   20    0 o   29.962   2.7659   29.962   2.7659  ?   ?       ?      ? 
1 1 1   16   20    1 o   69.939   1.9790   69.949   2.4920   69.930   3.0750 0.1885986E-01 3.958007 
1 1 1   16   20    2 o  116.154   3.6089  111.943   3.6795  120.365   6.2096 -8.421608 7.217887 
1 1 1   16   20    3 o   36.245   2.0115   29.749   3.1105   42.741   2.5514 -12.99267 4.023055 
1 1 1   16   20    4 o   15.540   3.3449   14.424   4.6785   16.656   4.7818 -2.232022 6.689867 
1 1 1   16   20    5 o   71.967   2.0392   71.655   2.6982   72.280   3.0581 -0.6250076 4.078323 
1 1 1   16   20    6 o   30.149   2.2220   31.839   2.9143   28.459   3.3550 3.379704 4.444014 
1 1 1   16   20    7 o  116.215   3.9374  119.315   6.8082  113.115   3.9575 6.199371 7.874815 
1 1 1   16   20    8 o   81.604   2.6049   85.974   3.3928   77.235   3.9535 8.738365 5.209718 
1 1 1   16   20    9 o   57.770   3.2052   56.533   5.5268   59.008   3.2478 -2.474888 6.410420 
1 1 1   16   20   10 o   64.214   2.5742   57.389   3.8419   71.038   3.4272 -13.64938 5.148432 
1 1 1   16   20   11 o   46.755   3.4181   48.076   5.7158   45.435   3.7501 2.641083 6.836187 
1 1 1   16   20   12 o   67.649   2.8112   67.313   3.8471   67.986   4.1001 -0.6723404 5.622324 
1 1 1   16   20   13 o   34.992   3.8207   16.718   6.5498   53.265   3.9361 -36.54756 7.641459 
1 1 1   16   20   14 o   18.284   4.6321   17.526   6.6207   19.042   6.4802 -1.516453 9.264206 
1 1 1   16   20   15 o   36.118   3.7108   27.311   6.0555   44.925   4.2907 -17.61370 7.421517 
1 1 1   16   20   16 o   68.560   5.2057   23.357   9.0644  113.763   5.1218 -90.40605 10.41137 
1 1 1   16   20   17 o   84.981   3.5581   80.566   4.8043   89.396   5.2496 -8.830231 7.116188 
1 1 1   16   20   18 o   67.515   4.1060   67.515   4.1060  ?   ?       ?      ? 
1 1 1   16   20   19 o   41.151   4.2714   19.651   7.0725   62.652   4.7917 -43.00090 8.542879 
1 1 1   16   20   20 o   31.995   4.2395   17.047   6.7211   46.944   5.1693 -29.89658 8.479076 
1 1 1   16   20   21 o   29.721   4.7112   32.303   5.7894   27.140   7.4341 5.162874 9.422411 
1 1 1   16   20   22 f   50.780   3.9068   61.494   4.1094   40.065   6.6457 21.42824 7.813585 
1 1 1   16   20   23 o   39.603   3.8618   36.241   5.3425   42.966   5.5777 -6.725483 7.723564 
1 1 1   16   20   24 o   16.319   4.8027   15.250   6.5312   17.387   7.0433 -2.137518 9.605412 
1 1 1   16   20   25 o   20.597   5.0854   15.041   6.6761   26.152   7.6730 -11.11109 10.17078 
1 1 1   16   20   26 o   23.854   4.8410   16.106   7.0017   31.603   6.6872 -15.49688 9.682056 
1 1 1   16   20   27 o   26.063   4.7757   16.269   6.9344   35.857   6.5684 -19.58852 9.551414 
1 1 1   16   20   28 o   23.465   5.0796   15.180   6.7783   31.750   7.5673 -16.57001 10.15919 
1 1 1   16   20   29 o   18.608   5.3711   17.327   7.2567   19.890   7.9205 -2.563646 10.74215 
1 1 1   16   20   30 o   13.234   4.4339   12.319   5.9292   14.148   6.5941 -1.829105 8.867803 
1 1 1   16   20   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   21    0 f   43.652   2.3828   43.652   2.3828  ?   ?       ?      ? 
1 1 1   16   21    1 f   47.738   2.5472   47.738   2.5472  ?   ?       ?      ? 
1 1 1   16   21    2 o   32.764   2.0132   27.345   3.0034   38.183   2.6818 -10.83817 4.026474 
1 1 1   16   21    3 o   37.141   1.9233   32.122   2.8079   42.161   2.6292 -10.03854 3.846627 
1 1 1   16   21    4 o   73.310   1.8569   72.420   2.1640   74.201   3.0182 -1.780235 3.713836 
1 1 1   16   21    5 o   74.890   2.0404   75.614   2.6995   74.165   3.0602 1.448929 4.080729 
1 1 1   16   21    6 o   67.376   2.5514   71.831   3.9218   62.922   3.2646 8.909523 5.102813 
1 1 1   16   21    7 o   62.675   2.0288   63.253   2.6495   62.097   3.0732 1.156773 4.057607 
1 1 1   16   21    8 o   86.842   2.7047   94.790   3.0496   78.893   4.4679 15.89756 5.409476 
1 1 1   16   21    9 o   56.579   3.1736   40.543   5.3172   72.615   3.4664 -32.07237 6.347291 
1 1 1   16   21   10 o  100.229   3.2467   99.371   4.5446  101.086   4.6380 -1.715172 6.493392 
1 1 1   16   21   11 o   26.459   3.9657   18.927   6.3200   33.991   4.7922 -15.06412 7.931373 
1 1 1   16   21   12 o   70.988   2.8991   75.757   3.8646   66.219   4.3226 9.537170 5.798231 
1 1 1   16   21   13 f   20.610   4.6302   18.405   6.5686   22.816   6.5276 -4.410774 9.260479 
1 1 1   16   21   14 o   28.552   4.1872   23.591   6.6986   33.513   5.0259 -9.921230 8.374448 
1 1 1   16   21   15 o   49.461   3.1428   46.414   4.2627   52.507   4.6193 -6.093315 6.285598 
1 1 1   16   21   16 f   55.540   4.5040   19.393   7.8564   91.686   4.4067 -72.29334 9.007919 
1 1 1   16   21   17 f   45.885   2.9024   44.128   4.9056   47.642   3.1035 -3.514076 5.804874 
1 1 1   16   21   18 o   31.618   4.1903   35.836   4.8027   27.400   6.8681 8.435938 8.380690 
1 1 1   16   21   19 o   34.998   4.2487   25.465   6.9612   44.532   4.8732 -19.06607 8.497426 
1 1 1   16   21   20 o   17.346   4.8051   15.169   6.4751   19.524   7.1015 -4.354820 9.610274 
1 1 1   16   21   21 o   51.695   3.4337   52.520   4.4655   50.870   5.2173 1.650223 6.867374 
1 1 1   16   21   22 o   20.531   5.1212   15.805   6.6243   25.258   7.8120 -9.452251 10.24248 
1 1 1   16   21   23 o   30.209   5.0138   28.324   6.8653   32.093   7.3089 -3.768944 10.02761 
1 1 1   16   21   24 o   23.193   5.1027   16.536   6.9906   29.850   7.4351 -13.31411 10.20535 
1 1 1   16   21   25 o   26.325   4.8021   17.375   7.0837   35.276   6.4854 -17.90087 9.604169 
1 1 1   16   21   26 o   14.983   4.7663   12.775   5.9831   17.191   7.4212 -4.416794 9.532673 
1 1 1   16   21   27 o   13.322   4.3745   13.769   6.2887   12.875   6.0825 0.8943777 8.748963 
1 1 1   16   21   28 o   51.361   3.9903   48.406   5.5147   54.316   5.7686 -5.910175 7.980506 
1 1 1   16   21   29 o   17.128   5.0809   15.554   6.9016   18.702   7.4586 -3.147890 10.16178 
1 1 1   16   21   30 o   19.813   5.5021   16.717   7.2931   22.910   8.2404 -6.193316 11.00423 
1 1 1   16   22    0 o   30.836   2.6987   30.836   2.6987  ?   ?       ?      ? 
1 1 1   16   22    1 o   54.552   2.3872   54.552   2.3872  ?   ?       ?      ? 
1 1 1   16   22    2 o   30.076   2.9525   30.076   2.9525  ?   ?       ?      ? 
1 1 1   16   22    3 o   28.633   2.8183   26.358   3.1486   30.909   4.6752 -4.551565 5.636631 
1 1 1   16   22    4 o   49.661   2.3380   49.515   2.4830   49.807   3.9622 -0.2913284 4.675942 
1 1 1   16   22    5 o   69.926   2.0233   71.703   2.6615   68.149   3.0483 3.553871 4.046697 
1 1 1   16   22    6 o  100.012   3.3693  102.500   5.6051   97.524   3.7405 4.975540 6.738601 
1 1 1   16   22    7 o   11.625   3.4626   11.093   4.7028   12.156   5.0834 -1.063309 6.925120 
1 1 1   16   22    8 o   32.359   2.4122   33.629   3.1513   31.088   3.6531 2.541296 4.824493 
1 1 1   16   22    9 o   24.140   3.1980   21.327   4.6584   26.953   4.3829 -5.626139 6.396071 
1 1 1   16   22   10 o   29.548   2.7688   26.767   3.9441   32.329   3.8870 -5.561625 5.537572 
1 1 1   16   22   11 o   66.238   3.1482   50.511   4.9340   81.964   3.9116 -31.45278 6.296473 
1 1 1   16   22   12 o   37.995   2.9422   41.879   4.1777   34.111   4.1440 7.767635 5.884396 
1 1 1   16   22   13 o   25.108   4.0186   16.578   6.2735   33.639   5.0240 -17.06065 8.037251 
1 1 1   16   22   14 o   14.729   4.3604   14.712   6.2190   14.746   6.1135 -0.3382778E-01 8.720774 
1 1 1   16   22   15 o   15.378   4.4495   15.670   6.3487   15.087   6.2360 0.5833349 8.899094 
1 1 1   16   22   16 o   33.601   4.2581   21.602   6.8494   45.601   5.0607 -23.99848 8.516126 
1 1 1   16   22   17 o   17.760   4.7533   16.701   6.5479   18.818   6.8920 -2.116520 9.506549 
1 1 1   16   22   18 o   89.007   3.9018   82.328   5.3710   95.685   5.6611 -13.35691 7.803577 
1 1 1   16   22   19 o   29.684   4.2812   16.180   6.7635   43.187   5.2507 -27.00727 8.562395 
1 1 1   16   22   20 o   37.552   4.3296   19.715   7.2047   55.388   4.8037 -35.67295 8.659286 
1 1 1   16   22   21 o   25.432   5.1726   25.138   7.1201   25.725   7.5053 -0.5871487 10.34527 
1 1 1   16   22   22 o   64.259   3.7274   69.894   4.8810   58.625   5.6346 11.26976 7.454765 
1 1 1   16   22   23 o   29.475   4.5908   19.795   7.1252   39.155   5.7908 -19.36007 9.181553 
1 1 1   16   22   24 o   37.629   4.4214   15.281   6.8297   59.978   5.6170 -44.69754 8.842856 
1 1 1   16   22   25 o   16.364   4.9057   15.113   6.5702   17.615   7.2868 -2.502089 9.811470 
1 1 1   16   22   26 o   16.436   5.0949   17.737   7.6809   15.134   6.6960 2.602530 10.18982 
1 1 1   16   22   27 o   24.067   5.7825   26.421   8.0226   21.713   8.3297 4.707767 11.56492 
1 1 1   16   22   28 o   20.487   5.5461   19.212   7.6219   21.761   8.0586 -2.548979 11.09212 
1 1 1   16   22   29 o   24.090   6.0571   23.209   8.3631   24.970   8.7643 -1.761185 12.11423 
1 1 1   16   22   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   23    0 o   17.699   4.3769   17.699   4.3769  ?   ?       ?      ? 
1 1 1   16   23    1 o   23.914   3.3867   23.914   3.3867  ?   ?       ?      ? 
1 1 1   16   23    2 o   51.497   2.0778   51.497   2.0778  ?   ?       ?      ? 
1 1 1   16   23    3 o   18.259   4.3175   18.259   4.3175  ?   ?       ?      ? 
1 1 1   16   23    4 o   37.002   1.9880   32.608   2.8789   41.396   2.7424 -8.788128 3.976061 
1 1 1   16   23    5 o   86.936   2.4248   92.645   2.8770   81.226   3.9041 11.41958 4.849691 
1 1 1   16   23    6 f   48.268   2.4282   45.977   3.9510   50.558   2.8237 -4.581196 4.856302 
1 1 1   16   23    7 o   30.276   2.7011   30.584   3.2030   29.967   4.3504 0.6174641 5.402293 
1 1 1   16   23    8 o   43.512   2.1350   42.763   2.7883   44.260   3.2340 -1.497299 4.270041 
1 1 1   16   23    9 o   48.203   2.0857   41.969   2.5895   54.436   3.2703 -12.46621 4.171430 
1 1 1   16   23   10 o   40.057   2.3405   39.267   2.6278   40.847   3.8738 -1.579746 4.680986 
1 1 1   16   23   11 o   45.614   2.3160   39.931   2.7846   51.298   3.7015 -11.36699 4.632021 
1 1 1   16   23   12 o   47.569   2.7522   47.268   3.9354   47.871   3.8484 -0.6029282 5.504314 
1 1 1   16   23   13 o   26.677   3.3999   23.784   6.2185   29.571   2.7510 -5.786535 6.799857 
1 1 1   16   23   14 o   21.249   4.6642   20.046   6.6944   22.451   6.4965 -2.405411 9.328397 
1 1 1   16   23   15 o   40.397   3.4524   43.005   4.6725   37.789   5.0836 5.216045 6.904735 
1 1 1   16   23   16 o   27.429   4.1458   15.936   6.5891   38.921   5.0334 -22.98495 8.291628 
1 1 1   16   23   17 o   61.578   3.3225   57.899   4.8534   65.257   4.5387 -7.357780 6.644927 
1 1 1   16   23   18 o   34.020   4.2341   29.690   6.6480   38.351   5.2455 -8.661209 8.468257 
1 1 1   16   23   19 o   23.892   4.5110   16.036   6.5278   31.748   6.2277 -15.71216 9.021985 
1 1 1   16   23   20 o   50.762   3.5161   45.590   5.3546   55.934   4.5585 -10.34377 7.032207 
1 1 1   16   23   21 o   51.932   3.5411   44.824   5.3670   59.040   4.6210 -14.21569 7.082255 
1 1 1   16   23   22 o   33.940   4.4302   19.767   7.2818   48.114   5.0479 -28.34711 8.860365 
1 1 1   16   23   23 f   39.878   4.1931   16.743   7.0778   63.013   4.4983 -46.26966 8.386288 
1 1 1   16   23   24 o   23.579   5.3415   17.933   7.4785   29.225   7.6288 -11.29196 10.68296 
1 1 1   16   23   25 f   47.866   4.0549   45.973   5.8018   49.759   5.6664 -3.786278 8.109805 
1 1 1   16   23   26 o   25.319   5.4225   25.673   7.4573   24.965   7.8740 0.7080803 10.84491 
1 1 1   16   23   27 o   19.490   5.3187   16.567   7.1199   22.414   7.9033 -5.847433 10.63743 
1 1 1   16   23   28 o   16.595   5.0929   13.901   6.4178   19.289   7.9096 -5.388401 10.18575 
1 1 1   16   23   29 o   12.350   4.1974   12.243   5.8859   12.457   5.9858 -0.2134209 8.394835 
1 1 1   16   24    0 o   14.782   4.6312   14.782   4.6312  ?   ?       ?      ? 
1 1 1   16   24    1 o   31.849   2.4574   31.849   2.4574  ?   ?       ?      ? 
1 1 1   16   24    2 o   20.845   4.1125   20.845   4.1125  ?   ?       ?      ? 
1 1 1   16   24    3 o   19.476   4.3493   19.476   4.3493  ?   ?       ?      ? 
1 1 1   16   24    4 o   79.314   2.5386   85.390   2.9404   73.238   4.1392 12.15215 5.077299 
1 1 1   16   24    5 o   47.821   2.0014   45.089   2.7808   50.554   2.8792 -5.465698 4.002821 
1 1 1   16   24    6 o   28.000   2.5931   29.897   3.3127   26.104   3.9902 3.793755 5.186119 
1 1 1   16   24    7 o   10.818   3.2720   9.1235   4.0214   12.513   5.1626 -3.389239 6.544038 
1 1 1   16   24    8 o   12.793   3.5791   13.507   5.0204   12.078   5.1025 1.429519 7.158194 
1 1 1   16   24    9 o   38.953   2.6811   38.397   3.4122   39.508   4.1364 -1.110836 5.362154 
1 1 1   16   24   10 o   10.671   3.3776   10.573   4.6464   10.770   4.9034 -0.1974831 6.755162 
1 1 1   16   24   11 o   23.441   3.8371   23.913   5.3268   22.969   5.5243 0.9436836 7.674174 
1 1 1   16   24   12 o   33.289   2.8954   30.531   3.7243   36.048   4.4342 -5.517359 5.790786 
1 1 1   16   24   13 o   54.745   2.9108   56.426   4.1982   53.064   4.0330 3.361755 5.821508 
1 1 1   16   24   14 o   17.120   4.1880   22.423   6.4813   11.816   5.3056 10.60692 8.375938 
1 1 1   16   24   15 o   19.319   4.5070   16.172   6.3697   22.465   6.3780 -6.292295 9.014046 
1 1 1   16   24   16 o   33.984   3.9371   37.341   5.4051   30.628   5.7260 6.713415 7.874196 
1 1 1   16   24   17 o   43.130   3.6155   43.260   5.0569   43.000   5.1686 0.2601204 7.230956 
1 1 1   16   24   18 o   20.110   4.5268   13.441   5.9293   26.779   6.8419 -13.33889 9.053625 
1 1 1   16   24   19 o   27.556   4.8561   28.617   6.9205   26.495   6.8142 2.122822 9.712191 
1 1 1   16   24   20 o   26.797   4.9921   27.837   6.8367   25.756   7.2761 2.081388 9.984115 
1 1 1   16   24   21 o   21.623   5.1982   18.983   7.1408   24.264   7.5562 -5.280958 10.39647 
1 1 1   16   24   22 o   36.797   4.2973   18.184   7.3343   55.409   4.4805 -37.22548 8.594559 
1 1 1   16   24   23 o   48.177   3.5479   48.106   5.0274   48.248   5.0077 -0.1416206 7.095891 
1 1 1   16   24   24 o   15.696   4.8456   16.817   7.0947   14.576   6.6017 2.240788 9.691133 
1 1 1   16   24   25 o   17.423   5.1011   18.805   7.5169   16.041   6.8978 2.764536 10.20213 
1 1 1   16   24   26 o   20.494   5.4353   16.189   6.9584   24.798   8.3518 -8.609407 10.87065 
1 1 1   16   24   27 o   31.675   5.6445   18.797   7.7907   44.553   8.1698 -25.75605 11.28891 
1 1 1   16   24   28 o   19.598   5.8024   18.221   8.4104   20.976   7.9961 -2.754715 11.60487 
1 1 1   16   25    0 o   24.452   3.5722   24.452   3.5722  ?   ?       ?      ? 
1 1 1   16   25    1 o   17.573   4.6814   17.573   4.6814  ?   ?       ?      ? 
1 1 1   16   25    2 o   19.133   3.9753   19.133   3.9753  ?   ?       ?      ? 
1 1 1   16   25    3 o   29.978   3.2208   29.978   3.2208  ?   ?       ?      ? 
1 1 1   16   25    4 o   58.154   2.8366   58.154   2.8366  ?   ?       ?      ? 
1 1 1   16   25    5 o   39.535   2.1013   40.664   2.6843   38.407   3.2336 2.256329 4.202518 
1 1 1   16   25    6 o   20.303   3.3995   20.272   4.3814   20.334   5.1990 -0.6160927E-01 6.798986 
1 1 1   16   25    7 o   33.928   2.5415   36.839   2.9528   31.017   4.1374 5.822308 5.083058 
1 1 1   16   25    8 o   31.045   2.7249   24.984   4.0163   37.106   3.6838 -12.12123 5.449897 
1 1 1   16   25    9 o   43.974   2.3136   44.689   2.4488   43.260   3.9260 1.428982 4.627134 
1 1 1   16   25   10 o   25.592   3.0440   22.661   4.0907   28.522   4.5089 -5.861315 6.088017 
1 1 1   16   25   11 o   40.041   2.5216   39.020   3.0973   41.061   3.9800 -2.041004 5.043211 
1 1 1   16   25   12 o   23.898   3.7539   21.694   5.0059   26.102   5.5953 -4.408876 7.507719 
1 1 1   16   25   13 o   73.757   2.6404   76.647   3.2379   70.866   4.1715 5.780220 5.280705 
1 1 1   16   25   14 o   40.670   2.7000   37.659   3.0471   43.681   4.4580 -6.022038 5.399908 
1 1 1   16   25   15 o   50.855   2.9664   51.625   4.1665   50.085   4.2236 1.539326 5.932847 
1 1 1   16   25   16 o   28.129   4.2086   23.965   6.6800   32.292   5.1214 -8.327347 8.417295 
1 1 1   16   25   17 o   27.728   4.0542   16.579   6.6654   38.877   4.6171 -22.29744 8.108299 
1 1 1   16   25   18 o   25.775   4.8176   27.878   6.7345   23.671   6.8908 4.206903 9.635146 
1 1 1   16   25   19 o   18.621   4.9053   19.137   7.0374   18.105   6.8355 1.031960 9.810661 
1 1 1   16   25   20 o   18.607   4.9446   16.209   6.7739   21.005   7.2050 -4.795465 9.889278 
1 1 1   16   25   21 o   22.984   5.7401   24.085   9.1730   21.883   6.9029 2.201487 11.48014 
1 1 1   16   25   22 o   21.308   5.2493   20.769   7.3585   21.846   7.4882 -1.076529 10.49864 
1 1 1   16   25   23 o   29.173   4.8896   23.394   7.2622   34.953   6.5492 -11.55929 9.779114 
1 1 1   16   25   24 o   22.469   5.0241   15.517   6.5961   29.420   7.5802 -13.90285 10.04825 
1 1 1   16   25   25 o   14.256   4.5157   12.231   5.8221   16.282   6.9044 -4.051021 9.031468 
1 1 1   16   25   26 o   15.233   4.6978   13.498   6.1465   16.968   7.1063 -3.469582 9.395674 
1 1 1   16   25   27 o   15.261   4.7241   14.780   6.5996   15.742   6.7612 -0.9621010 9.448151 
1 1 1   16   25   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   26    0 o   14.252   5.0903   14.252   5.0903  ?   ?       ?      ? 
1 1 1   16   26    1 o   18.312   4.6573   18.312   4.6573  ?   ?       ?      ? 
1 1 1   16   26    2 o   43.997   2.6466   43.997   2.6466  ?   ?       ?      ? 
1 1 1   16   26    3 o   15.604   5.1642   15.604   5.1642  ?   ?       ?      ? 
1 1 1   16   26    4 o   39.874   2.7663   39.874   2.7663  ?   ?       ?      ? 
1 1 1   16   26    5 f   14.140   5.0485   14.140   5.0485  ?   ?       ?      ? 
1 1 1   16   26    6 o   24.344   3.0992   20.167   4.8069   28.522   3.9134 -8.354618 6.198418 
1 1 1   16   26    7 o   42.472   2.5748   44.180   2.6935   40.764   4.3891 3.415462 5.149678 
1 1 1   16   26    8 o   32.582   2.5709   35.043   3.1876   30.121   4.0346 4.922478 5.141873 
1 1 1   16   26    9 o   65.214   2.3310   68.237   2.9891   62.191   3.5778 6.045696 4.662095 
1 1 1   16   26   10 f   24.843   3.5284   28.069   3.8137   21.617   5.9375 6.452272 7.056814 
1 1 1   16   26   11 o   39.698   2.6502   35.520   3.5424   43.876   3.9428 -8.355984 5.300451 
1 1 1   16   26   12 o   16.032   4.0897   15.220   5.3615   16.844   6.1771 -1.624252 8.179358 
1 1 1   16   26   13 o   14.345   3.8284   11.202   4.6847   17.487   6.0564 -6.285055 7.656775 
1 1 1   16   26   14 o   25.201   5.0512   23.510   5.3034   26.892   8.5985 -3.381702 10.10246 
1 1 1   16   26   15 o   22.271   3.9111   23.518   4.2744   21.023   6.5512 2.494740 7.822273 
1 1 1   16   26   16 f   17.534   4.3843   14.198   5.7537   20.869   6.6170 -6.670268 8.768631 
1 1 1   16   26   17 o   42.078   3.4015   44.671   4.6960   39.486   4.9222 5.184891 6.803015 
1 1 1   16   26   18 o   34.787   4.2508   26.368   7.3504   43.206   4.2720 -16.83768 8.501611 
1 1 1   16   26   19 o   17.448   4.8649   16.835   6.9756   18.060   6.7830 -1.225008 9.729702 
1 1 1   16   26   20 o   22.380   4.7040   17.868   7.0040   26.893   6.2812 -9.024940 9.407966 
1 1 1   16   26   21 o   30.691   4.8042   23.540   7.6225   37.842   5.8496 -14.30226 9.608401 
1 1 1   16   26   22 o   16.202   4.7183   13.008   6.0500   19.395   7.2420 -6.387244 9.436574 
1 1 1   16   26   23 o   24.374   5.9700   23.548   9.3712   25.199   7.3989 -1.650368 11.93994 
1 1 1   16   26   24 o   15.572   4.7143   17.459   7.1429   13.686   6.1546 3.773356 9.428690 
1 1 1   16   26   25 o   19.401   4.7081   13.575   6.2644   25.228   7.0302 -11.65304 9.416271 
1 1 1   16   26   26 o   15.093   4.6333   11.212   5.4742   18.974   7.4769 -7.761808 9.266609 
1 1 1   16   26   27 o   13.800   4.5044   13.592   6.3256   14.008   6.4144 -0.4154568 9.008828 
1 1 1   16   27    0 o   17.339   4.9453   17.339   4.9453  ?   ?       ?      ? 
1 1 1   16   27    1 o   42.036   2.8387   42.036   2.8387  ?   ?       ?      ? 
1 1 1   16   27    2 o   49.318   2.5823   49.318   2.5823  ?   ?       ?      ? 
1 1 1   16   27    3 o   14.239   4.5959   14.239   4.5959  ?   ?       ?      ? 
1 1 1   16   27    4 o   31.968   3.3110   31.968   3.3110  ?   ?       ?      ? 
1 1 1   16   27    5 o   36.984   3.0637   36.984   3.0637  ?   ?       ?      ? 
1 1 1   16   27    6 o   41.898   2.6473   41.898   2.6473  ?   ?       ?      ? 
1 1 1   16   27    7 f   22.694   3.6682   22.540   5.1232   22.848   5.2511 -0.3081551 7.336334 
1 1 1   16   27    8 o   35.706   2.9849   36.754   3.1393   34.657   5.0777 2.096619 5.969763 
1 1 1   16   27    9 o   66.938   3.1626   63.860   4.3842   70.016   4.5593 -6.155663 6.325209 
1 1 1   16   27   10 o   22.111   3.6813   23.921   4.6679   20.301   5.6938 3.619905 7.362661 
1 1 1   16   27   11 o   14.504   3.7868   10.499   4.5330   18.509   6.0674 -8.010488 7.573695 
1 1 1   16   27   12 o   13.899   3.9994   11.743   5.1655   16.056   6.1072 -4.312957 7.998751 
1 1 1   16   27   13 o   25.547   3.8137   26.226   4.7382   24.868   5.9771 1.358328 7.627333 
1 1 1   16   27   14 o   21.851   3.8482   20.366   4.3792   23.337   6.3291 -2.970612 7.696446 
1 1 1   16   27   15 o   26.098   4.0968   28.555   4.3780   23.640   6.9259 4.915335 8.193646 
1 1 1   16   27   16 o   29.948   3.4417   28.405   3.8937   31.491   5.6762 -3.085756 6.883335 
1 1 1   16   27   17 o   30.159   3.7560   24.716   5.8992   35.602   4.6508 -10.88572 7.512006 
1 1 1   16   27   18 o   17.445   4.5797   17.805   6.1488   17.084   6.7888 0.7210407 9.159450 
1 1 1   16   27   19 o   19.251   5.0364   19.384   7.4024   19.118   6.8312 0.2665062 10.07277 
1 1 1   16   27   20 o   23.121   4.8734   17.853   7.1806   28.390   6.5907 -10.53728 9.746723 
1 1 1   16   27   21 o   14.842   4.5615   16.921   7.0474   12.763   5.7933 4.157780 9.122934 
1 1 1   16   27   22 o   19.810   5.2057   18.092   7.3378   21.528   7.3861 -3.436060 10.41144 
1 1 1   16   27   23 o   25.544   5.1007   19.008   7.4892   32.080   6.9268 -13.07271 10.20143 
1 1 1   16   27   24 o   15.887   4.8061   13.870   6.3839   17.903   7.1860 -4.033658 9.612123 
1 1 1   16   27   25 o   16.962   4.9640   20.089   7.7209   13.835   6.2413 6.254103 9.928060 
1 1 1   16   27   26 o   26.521   5.7325   22.136   8.0829   30.905   8.1309 -8.768595 11.46491 
1 1 1   16   28    0 o   34.567   3.0464   34.567   3.0464  ?   ?       ?      ? 
1 1 1   16   28    1 o   43.863   2.7694   43.863   2.7694  ?   ?       ?      ? 
1 1 1   16   28    2 o   13.139   5.0664   13.139   5.0664  ?   ?       ?      ? 
1 1 1   16   28    3 o   40.152   2.9293   40.152   2.9293  ?   ?       ?      ? 
1 1 1   16   28    4 f   44.938   3.0185   44.938   3.0185  ?   ?       ?      ? 
1 1 1   16   28    5 o   35.424   3.1532   35.424   3.1532  ?   ?       ?      ? 
1 1 1   16   28    6 o   49.786   2.5361   49.786   2.5361  ?   ?       ?      ? 
1 1 1   16   28    7 o   15.613   5.3381   15.613   5.3381  ?   ?       ?      ? 
1 1 1   16   28    8 o   27.536   2.8669   28.497   3.6519   26.575   4.4203 1.921997 5.733711 
1 1 1   16   28    9 o   14.517   3.9708   15.365   5.7417   13.668   5.4866 1.696431 7.941624 
1 1 1   16   28   10 f   31.784   2.6431   30.557   3.1986   33.011   4.2087 -2.453911 5.286212 
1 1 1   16   28   11 o   17.877   3.7759   17.151   4.8721   18.603   5.7698 -1.451462 7.551705 
1 1 1   16   28   12 o   16.397   4.0770   15.521   5.7250   17.274   5.8062 -1.752903 8.154003 
1 1 1   16   28   13 o   12.209   3.8145   11.395   5.1070   13.022   5.6675 -1.626842 7.629012 
1 1 1   16   28   14 o   35.778   3.1852   26.021   5.1214   45.535   3.7886 -19.51472 6.370402 
1 1 1   16   28   15 o   23.772   5.0202   24.778   8.0944   22.766   5.9407 2.012894 10.04044 
1 1 1   16   28   16 o   15.604   4.3518   13.805   5.7658   17.404   6.5198 -3.599321 8.703594 
1 1 1   16   28   17 o   17.575   4.0731   12.584   5.0780   22.567   6.3698 -9.983112 8.146175 
1 1 1   16   28   18 o   15.757   4.3226   14.712   5.8739   16.802   6.3431 -2.089902 8.645129 
1 1 1   16   28   19 o   26.369   5.0959   25.683   5.5358   27.055   8.5573 -1.371811 10.19176 
1 1 1   16   28   20 o   43.455   3.3125   44.287   4.1833   42.623   5.1372 1.663776 6.624978 
1 1 1   16   28   21 o   22.014   4.5956   13.371   6.2080   30.657   6.7778 -17.28624 9.191169 
1 1 1   16   28   22 o   15.649   4.7705   15.007   6.7609   16.291   6.7320 -1.284404 9.540952 
1 1 1   16   28   23 o   13.895   4.4371   14.980   6.6637   12.810   5.8606 2.169904 8.874176 
1 1 1   16   28   24 o   15.813   4.7899   15.669   6.8798   15.958   6.6665 -0.2884398 9.579864 
1 1 1   16   28   25 o   24.576   5.2114   16.278   7.1601   32.873   7.5741 -16.59430 10.42275 
1 1 1   16   29    0 o   14.112   5.2092   14.112   5.2092  ?   ?       ?      ? 
1 1 1   16   29    1 o   30.145   4.1312   30.145   4.1312  ?   ?       ?      ? 
1 1 1   16   29    2 o   16.994   5.4471   16.994   5.4471  ?   ?       ?      ? 
1 1 1   16   29    3 f   23.583   4.5868   23.583   4.5868  ?   ?       ?      ? 
1 1 1   16   29    4 o   25.001   4.4726   25.001   4.4726  ?   ?       ?      ? 
1 1 1   16   29    5 o   15.791   4.7454   15.791   4.7454  ?   ?       ?      ? 
1 1 1   16   29    6 o   14.952   5.5459   14.952   5.5459  ?   ?       ?      ? 
1 1 1   16   29    7 o   28.840   4.7874   28.840   4.7874  ?   ?       ?      ? 
1 1 1   16   29    8 o   36.139   3.9109   36.139   3.9109  ?   ?       ?      ? 
1 1 1   16   29    9 o   38.213   2.9498   33.510   4.5374   42.916   3.7706 -9.405312 5.899559 
1 1 1   16   29   10 o   33.040   2.7608   34.846   3.1654   31.235   4.5241 3.611319 5.521545 
1 1 1   16   29   11 o   14.593   3.9182   16.646   5.7905   12.540   5.2799 4.105927 7.836318 
1 1 1   16   29   12 o   14.561   4.0305   15.366   5.7913   13.756   5.6071 1.610877 8.060937 
1 1 1   16   29   13 o   13.944   3.7582   14.944   5.1148   12.944   5.5077 1.999616 7.516412 
1 1 1   16   29   14 o   12.807   3.9291   13.178   5.6348   12.435   5.4773 0.7433939 7.858229 
1 1 1   16   29   15 o   27.331   3.3568   20.751   4.6567   33.912   4.8360 -13.16084 6.713562 
1 1 1   16   29   16 o   41.221   2.8639   44.625   3.5207   37.817   4.5181 6.807438 5.727836 
1 1 1   16   29   17 o   39.832   2.9390   37.487   3.1996   42.177   4.9308 -4.690163 5.877942 
1 1 1   16   29   18 o   28.602   3.7577   28.823   3.8784   28.381   6.4372 0.4421120 7.515340 
1 1 1   16   29   19 o   17.117   4.4902   19.577   6.3617   14.657   6.3386 4.920114 8.980420 
1 1 1   16   29   20 o   13.455   4.1341   14.177   5.8584   12.733   5.8344 1.443798 8.268105 
1 1 1   16   29   21 o   13.328   4.2163   11.483   5.2952   15.173   6.5626 -3.690044 8.432504 
1 1 1   16   29   22 o   14.706   4.3736   14.595   6.1353   14.816   6.2346 -0.2207680 8.747164 
1 1 1   16   29   23 o   12.258   4.1084   13.491   6.2759   11.025   5.3036 2.465639 8.216773 
1 1 1   16   30    0 o   28.351   4.3422   28.351   4.3422  ?   ?       ?      ? 
1 1 1   16   30    1 o   14.568   5.6826   14.568   5.6826  ?   ?       ?      ? 
1 1 1   16   30    2 o   12.519   5.3569   12.519   5.3569  ?   ?       ?      ? 
1 1 1   16   30    3 o   15.054   5.1986   15.054   5.1986  ?   ?       ?      ? 
1 1 1   16   30    4 f   14.602   5.4645   14.602   5.4645  ?   ?       ?      ? 
1 1 1   16   30    5 f   12.929   5.1975   12.929   5.1975  ?   ?       ?      ? 
1 1 1   16   30    6 o   31.353   4.5495   31.353   4.5495  ?   ?       ?      ? 
1 1 1   16   30    7 o   28.848   4.0471   28.848   4.0471  ?   ?       ?      ? 
1 1 1   16   30    8 o   35.892   3.8668   35.892   3.8668  ?   ?       ?      ? 
1 1 1   16   30    9 o   25.207   5.7268   25.207   5.7268  ?   ?       ?      ? 
1 1 1   16   30   10 o   22.199   3.6831   20.861   5.1089   23.537   5.3067 -2.676624 7.366275 
1 1 1   16   30   11 o   35.356   2.9284   35.650   4.0803   35.061   4.2017 0.5889587 5.856885 
1 1 1   16   30   12 o   28.949   3.7836   25.519   5.8820   32.378   4.7607 -6.859444 7.567159 
1 1 1   16   30   13 o   28.375   3.2003   29.023   3.7850   27.727   5.1614 1.296715 6.400519 
1 1 1   16   30   14 o   50.080   2.5806   51.161   3.5360   49.000   3.7595 2.161121 5.161141 
1 1 1   16   30   15 o   31.936   2.8192   27.115   3.9223   36.758   4.0505 -9.643782 5.638377 
1 1 1   16   30   16 o   37.810   4.6175   42.480   3.7086   33.140   8.4576 9.339561 9.234993 
1 1 1   16   30   17 f   18.628   4.5992   19.557   6.1025   17.698   6.8827 1.859797 9.198451 
1 1 1   16   30   18 o   39.535   3.2666   35.877   3.5403   43.193   5.4908 -7.316036 6.533231 
1 1 1   16   30   19 o   14.430   4.2986   11.982   5.3521   16.879   6.7282 -4.897497 8.597283 
1 1 1   16   30   20 o   17.156   4.6079   18.800   6.4758   15.512   6.5571 3.287324 9.215827 
1 1 1   16   30   21 f   13.584   4.1487   15.367   6.1591   11.800   5.5599 3.567358 8.297423 
1 1 1   16   31    0 o   15.420   6.3092   15.420   6.3092  ?   ?       ?      ? 
1 1 1   16   31    1 o   28.408   4.5346   28.408   4.5346  ?   ?       ?      ? 
1 1 1   16   31    2 o   35.694   4.1000   35.694   4.1000  ?   ?       ?      ? 
1 1 1   16   31    3 o   21.295   5.8981   21.295   5.8981  ?   ?       ?      ? 
1 1 1   16   31    4 o   12.443   5.3538   12.443   5.3538  ?   ?       ?      ? 
1 1 1   16   31    5 o   28.262   4.1519   28.262   4.1519  ?   ?       ?      ? 
1 1 1   16   31    6 o   16.386   5.6405   16.386   5.6405  ?   ?       ?      ? 
1 1 1   16   31    7 o   18.747   5.8303   18.747   5.8303  ?   ?       ?      ? 
1 1 1   16   31    8 o   10.966   4.9460   10.966   4.9460  ?   ?       ?      ? 
1 1 1   16   31    9 o   15.519   6.1343   15.519   6.1343  ?   ?       ?      ? 
1 1 1   16   31   10 o   36.440   4.1842   36.440   4.1842  ?   ?       ?      ? 
1 1 1   16   31   11 o   20.753   4.1900   17.544   6.2045   23.963   5.6329 -6.418118 8.380038 
1 1 1   16   31   12 o   24.716   3.9762   24.254   5.9471   25.178   5.2795 -0.9243069 7.952480 
1 1 1   16   31   13 f   18.121   3.8411   21.043   4.9666   15.199   5.8607 5.844239 7.682115 
1 1 1   16   31   14 o   16.216   4.1957   15.798   5.9435   16.634   5.9239 -0.8358965 8.391472 
1 1 1   16   31   15 o   15.598   4.0590   14.663   5.2639   16.532   6.1801 -1.868344 8.118024 
1 1 1   16   31   16 o   28.137   4.7362   31.108   4.5833   25.167   8.2898 5.940063 9.472476 
1 1 1   16   31   17 o   28.041   4.0231   29.232   5.2967   26.850   6.0569 2.382711 8.046194 
1 1 1   16   31   18 o   29.998   3.8051   24.790   5.2876   35.206   5.4731 -10.41555 7.610118 
1 1 1   16   31   19 o   12.920   3.8927   13.485   5.3510   12.355   5.6551 1.130374 7.785472 
1 1 1   16   32    5 o   17.107   5.9915   17.107   5.9915  ?   ?       ?      ? 
1 1 1   16   32    6 o   8.9775   4.0983   8.9775   4.0983  ?   ?       ?      ? 
1 1 1   16   32    7 o   10.518   4.5132   10.518   4.5132  ?   ?       ?      ? 
1 1 1   16   32    8 o   17.911   5.8707   17.911   5.8707  ?   ?       ?      ? 
1 1 1   16   32    9 o   17.089   5.8823   17.089   5.8823  ?   ?       ?      ? 
1 1 1   16   32   10 f   18.129   6.2040   18.129   6.2040  ?   ?       ?      ? 
1 1 1   16   32   11 o   19.298   5.3697   19.298   5.3697  ?   ?       ?      ? 
1 1 1   16   32   12 o   22.575   4.2236   24.636   5.7761   20.515   6.1638 4.120960 8.447173 
1 1 1   16   32   13 o   18.721   4.4955   17.077   6.4016   20.366   6.3132 -3.288795 8.990923 
1 1 1   16   32   14 o   11.671   3.6998   10.813   5.0665   12.529   5.3931 -1.715711 7.399679 
1 1 1   16   32   15 o   14.245   3.9624   12.483   5.1131   16.007   6.0548 -3.524412 7.924855 
1 1 1   17  -16    0 o   20.590   5.4655   17.433   7.4172   23.747   8.0293 -6.314631 10.93091 
1 1 1   17  -16    1 o   22.478   4.3517   25.779   5.3597   19.177   6.8572 6.602558 8.703300 
1 1 1   17  -16    2 o   22.582   5.3672   23.045   7.9913   22.119   7.1669 0.9268208 10.73432 
1 1 1   17  -16    3 o   16.466   5.0929   19.170   7.7048   13.763   6.6625 5.406452 10.18589 
1 1 1   17  -15    0 o   16.278   4.8512   17.744   7.4370   14.811   6.2313 2.933260 9.702487 
1 1 1   17  -15    1 o   26.729   4.3207   28.092   4.4346   25.366   7.4167 2.726227 8.641390 
1 1 1   17  -15    2 o   16.407   5.1819   15.072   6.7859   17.741   7.8332 -2.669257 10.36374 
1 1 1   17  -15    3 o   15.466   4.9552   16.968   7.2588   13.963   6.7472 3.005130 9.910343 
1 1 1   17  -15    4 o   24.614   4.4217   28.849   5.1509   20.380   7.1884 8.469168 8.843339 
1 1 1   17  -15    5 o   18.634   4.9302   16.553   6.0813   20.716   7.7619 -4.163105 9.860468 
1 1 1   17  -15    6 o   14.832   4.9119   12.937   6.1141   16.728   7.6892 -3.791264 9.823761 
1 1 1   17  -14    0 o   27.962   4.6824   25.230   7.8886   30.694   5.0466 -5.463657 9.364739 
1 1 1   17  -14    1 o   18.428   5.4015   17.283   7.2242   19.572   8.0321 -2.288399 10.80296 
1 1 1   17  -14    2 o   15.398   4.9571   13.832   6.3900   16.964   7.5803 -3.132136 9.914265 
1 1 1   17  -14    3 o   52.238   3.1663   55.127   3.3550   49.350   5.3709 5.777210 6.332654 
1 1 1   17  -14    4 o   22.059   5.1975   25.621   7.5837   18.498   7.1096 7.122461 10.39510 
1 1 1   17  -14    5 o   24.251   5.9162   25.719   7.8284   22.783   8.8724 2.935963 11.83232 
1 1 1   17  -14    6 o   23.465   5.3966   22.796   7.6952   24.135   7.5683 -1.339035 10.79325 
1 1 1   17  -14    7 o   14.014   4.4086   13.475   6.2043   14.554   6.2650 -1.079560 8.817235 
1 1 1   17  -14    8 o   14.080   4.5517   13.976   6.3661   14.184   6.5073 -0.2082958 9.103426 
1 1 1   17  -14    9 o   17.266   5.4128   15.121   6.7058   19.411   8.4986 -4.290179 10.82562 
1 1 1   17  -13    0 o   19.179   4.6982   19.071   5.3851   19.286   7.7002 -0.2157764 9.396423 
1 1 1   17  -13    1 o   42.431   4.4621   40.445   5.8904   44.417   6.7039 -3.971958 8.924135 
1 1 1   17  -13    2 o   25.849   4.0202   25.150   5.3586   26.548   5.9946 -1.398605 8.040483 
1 1 1   17  -13    3 o   28.489   5.2569   35.211   7.2419   21.767   7.6221 13.44366 10.51388 
1 1 1   17  -13    4 o   16.109   5.1017   13.407   6.1968   18.812   8.1061 -5.405102 10.20339 
1 1 1   17  -13    5 o   14.466   4.2055   13.937   5.6722   14.994   6.2107 -1.057270 8.411069 
1 1 1   17  -13    6 o   16.533   4.4374   16.976   5.8381   16.089   6.6841 0.8867016 8.874715 
1 1 1   17  -13    7 o   16.354   5.0233   17.935   7.2066   14.774   7.0000 3.160760 10.04665 
1 1 1   17  -13    8 o   20.855   5.4167   21.978   7.6403   19.731   7.6804 2.246384 10.83341 
1 1 1   17  -13    9 o   24.595   5.5363   22.788   7.7436   26.401   7.9144 -3.613028 11.07252 
1 1 1   17  -13   10 o   12.707   4.0202   12.560   5.3529   12.853   5.9996 -0.2935066 8.040452 
1 1 1   17  -13   11 o   20.975   5.7124   16.525   6.2065   25.424   9.5919 -8.899340 11.42480 
1 1 1   17  -12    0 o   33.767   4.0081   32.404   3.5796   35.130   7.1726 -2.725773 8.016193 
1 1 1   17  -12    1 o   79.062   4.3713   79.930   7.3162   78.195   4.7861 1.734528 8.742574 
1 1 1   17  -12    2 o   40.706   4.9710   46.269   5.6006   35.143   8.2144 11.12626 9.942006 
1 1 1   17  -12    3 o   14.795   4.5480   14.616   6.6162   14.974   6.2421 -0.3580589 9.095998 
1 1 1   17  -12    4 o   47.717   2.9091   47.952   3.4134   47.483   4.7116 0.4686012 5.818128 
1 1 1   17  -12    5 o   22.056   5.3296   26.525   7.1786   17.587   7.8794 8.937391 10.65914 
1 1 1   17  -12    6 o   16.968   4.6537   14.762   6.5066   19.174   6.6552 -4.411862 9.307402 
1 1 1   17  -12    7 o   18.245   4.9614   19.400   7.3170   17.090   6.7025 2.309809 9.922759 
1 1 1   17  -12    8 o   21.283   4.5311   24.302   5.6413   18.264   7.0923 6.038767 9.062242 
1 1 1   17  -12    9 o   22.407   4.7590   27.003   5.1158   17.811   8.0263 9.192184 9.518003 
1 1 1   17  -12   10 o   17.618   4.9516   14.511   6.5861   20.725   7.3957 -6.214326 9.903158 
1 1 1   17  -12   11 f   40.080   5.0085   44.392   5.9832   35.769   8.0337 8.623363 10.01694 
1 1 1   17  -12   12 o   13.979   4.6294   12.479   6.0664   15.479   6.9945 -2.999726 9.258744 
1 1 1   17  -12   13 o   20.052   6.0442   17.282   7.4477   22.822   9.5216 -5.539970 12.08834 
1 1 1   17  -11    0 o   26.241   4.1281   28.430   5.9071   24.052   5.7681 4.378464 8.256145 
1 1 1   17  -11    1 o   21.220   4.9621   17.098   5.5979   25.342   8.1947 -8.243814 9.924219 
1 1 1   17  -11    2 o   28.997   4.6736   31.027   7.0326   26.967   6.1573 4.059309 9.347189 
1 1 1   17  -11    3 o   22.407   3.5863   29.597   3.6178   15.217   6.1933 14.37951 7.172528 
1 1 1   17  -11    4 o   24.412   5.7825   24.867   7.7617   23.958   8.5735 0.9094257 11.56495 
1 1 1   17  -11    5 o   24.548   4.6729   21.893   5.4969   27.202   7.5582 -5.308784 9.345701 
1 1 1   17  -11    6 o   38.687   3.8651   49.231   3.0973   28.142   7.0825 21.08956 7.730160 
1 1 1   17  -11    7 o   35.202   5.0762   32.991   6.4434   37.413   7.8455 -4.422295 10.15231 
1 1 1   17  -11    8 o   24.393   5.1642   27.555   7.3441   21.231   7.2622 6.324066 10.32839 
1 1 1   17  -11    9 o   26.838   5.1531   29.634   7.2668   24.041   7.3082 5.592976 10.30610 
1 1 1   17  -11   10 o   16.051   5.1502   15.821   6.9942   16.281   7.5616 -0.4606562 10.30033 
1 1 1   17  -11   11 o   19.435   5.3211   18.472   7.5793   20.398   7.4706 -1.925644 10.64218 
1 1 1   17  -11   12 o   30.813   4.6397   31.978   5.0064   29.649   7.8129 2.328777 9.279357 
1 1 1   17  -11   13 o   17.605   4.9462   16.997   6.3305   18.213   7.6017 -1.216053 9.892446 
1 1 1   17  -11   14 o   14.532   4.7401   13.907   6.5507   15.156   6.8527 -1.248725 9.480105 
1 1 1   17  -10    0 o   20.517   4.5270   16.829   6.3738   24.206   6.4303 -7.377138 9.053946 
1 1 1   17  -10    1 o   22.056   4.4835   19.483   6.6076   24.629   6.0621 -5.146254 8.967077 
1 1 1   17  -10    2 o   32.475   3.3127   31.106   4.1430   33.844   5.1702 -2.738340 6.625349 
1 1 1   17  -10    3 o   14.818   4.3448   15.544   6.3955   14.092   5.8826 1.451669 8.689509 
1 1 1   17  -10    4 o   11.116   3.6003   8.3520   4.0265   13.880   5.9696 -5.527940 7.200620 
1 1 1   17  -10    5 o   32.697   3.8484   34.291   5.7012   31.103   5.1709 3.188023 7.696838 
1 1 1   17  -10    6 o   63.371   3.6041   62.979   5.6933   63.764   4.4210 -0.7844963 7.208233 
1 1 1   17  -10    7 o   37.499   4.0326   47.909   3.3736   27.090   7.3257 20.81900 8.065191 
1 1 1   17  -10    8 o   33.488   3.3466   31.218   4.4638   35.758   4.9874 -4.539663 6.693291 
1 1 1   17  -10    9 o   17.638   4.5800   20.094   6.3809   15.181   6.5718 4.912827 9.159936 
1 1 1   17  -10   10 o   16.499   4.4925   18.524   6.3192   14.474   6.3872 4.050264 8.984921 
1 1 1   17  -10   11 o   32.139   5.1639   37.767   4.0318   26.512   9.5083 11.25508 10.32775 
1 1 1   17  -10   12 o   45.074   4.3201   51.836   3.6749   38.313   7.8197 13.52328 8.640206 
1 1 1   17  -10   13 o   25.392   5.8411   23.561   8.2747   27.224   8.2464 -3.662693 11.68217 
1 1 1   17  -10   14 o   18.442   5.3831   20.561   8.0380   16.323   7.1626 4.238098 10.76623 
1 1 1   17  -10   15 o   16.203   4.8838   15.715   6.2553   16.692   7.5018 -0.9770880 9.767610 
1 1 1   17  -10   16 o   15.793   5.0725   14.257   6.6997   17.330   7.6179 -3.072978 10.14491 
1 1 1   17   -9    0 f   44.119   2.6281   44.456   3.0319   43.781   4.2935 0.6751480 5.256116 
1 1 1   17   -9    1 o   53.018   2.8764   50.334   4.5103   55.702   3.5712 -5.367741 5.752898 
1 1 1   17   -9    2 o   41.301   2.8963   47.881   3.9161   34.721   4.2684 13.16023 5.792678 
1 1 1   17   -9    3 o   37.651   3.3156   37.645   4.9051   37.657   4.4624 -0.1207733E-01 6.631250 
1 1 1   17   -9    4 o   20.779   4.4573   24.852   6.4893   16.707   6.1123 8.144899 8.914676 
1 1 1   17   -9    5 o   16.746   4.1741   17.789   5.4503   15.703   6.3235 2.085994 8.348238 
1 1 1   17   -9    6 o   40.412   3.5286   41.478   5.3397   39.346   4.6142 2.131405 7.057156 
1 1 1   17   -9    7 o   29.070   4.5947   31.475   6.6932   26.666   6.2964 4.808846 9.189360 
1 1 1   17   -9    8 o   45.800   3.9927   46.304   4.0055   45.296   6.9082 1.008587 7.985458 
1 1 1   17   -9    9 o   17.447   4.4621   19.750   6.2151   15.144   6.4043 4.606248 8.924271 
1 1 1   17   -9   10 f   15.132   4.2541   15.615   5.8654   14.649   6.1633 0.9656572 8.508168 
1 1 1   17   -9   11 o   13.700   4.2655   12.062   5.3167   15.338   6.6717 -3.275699 8.531038 
1 1 1   17   -9   12 o   48.754   5.1535   49.706   5.5874   47.802   8.6611 1.903461 10.30697 
1 1 1   17   -9   13 o   27.427   5.6711   29.060   8.0365   25.795   8.0039 3.264286 11.34229 
1 1 1   17   -9   14 o   16.467   4.7983   16.464   6.3106   16.470   7.2300 -0.5945206E-02 9.596642 
1 1 1   17   -9   15 o   18.501   4.5808   23.187   6.4908   13.815   6.4657 9.371957 9.161644 
1 1 1   17   -9   16 o   15.938   5.0364   17.205   7.5343   14.670   6.6856 2.534299 10.07284 
1 1 1   17   -9   17 o   14.802   4.6755   13.489   5.8811   16.115   7.2702 -2.625678 9.351093 
1 1 1   17   -8    0 o   58.412   2.8318   63.268   4.3301   53.556   3.6506 9.711540 5.663615 
1 1 1   17   -8    1 o   15.608   4.0050   12.756   5.6813   18.460   5.6465 -5.703982 8.010017 
1 1 1   17   -8    2 o   55.111   2.6710   57.455   3.3667   52.766   4.1475 4.689972 5.341949 
1 1 1   17   -8    3 o   28.431   4.3141   28.906   5.8679   27.956   6.3256 0.9501724 8.628165 
1 1 1   17   -8    4 o   74.153   3.3796   75.592   5.2489   72.715   4.2587 2.876617 6.759271 
1 1 1   17   -8    5 o   31.480   3.3085   32.127   4.1967   30.832   5.1159 1.294359 6.616990 
1 1 1   17   -8    6 o   59.771   2.9359   61.637   3.4612   57.905   4.7432 3.731518 5.871796 
1 1 1   17   -8    7 o   60.118   3.3112   61.343   4.8716   58.893   4.4861 2.449642 6.622473 
1 1 1   17   -8    8 o   26.542   5.6194   28.113   7.2257   24.972   8.6082 3.141771 11.23886 
1 1 1   17   -8    9 o   29.399   4.8385   28.218   7.3814   30.581   6.2579 -2.362812 9.677097 
1 1 1   17   -8   10 o   31.769   4.8287   27.207   7.8061   36.331   5.6858 -9.124098 9.657307 
1 1 1   17   -8   11 o   26.591   5.2803   30.053   7.5624   23.130   7.3713 6.923464 10.56061 
1 1 1   17   -8   12 o   14.623   4.6720   16.893   7.2692   12.353   5.8709 4.539765 9.343946 
1 1 1   17   -8   13 f   21.543   5.4690   25.038   8.3161   18.048   7.1051 6.989353 10.93799 
1 1 1   17   -8   14 o   23.494   5.0011   20.375   6.3330   26.613   7.7420 -6.237843 10.00230 
1 1 1   17   -8   15 o   15.342   4.9228   15.292   6.9767   15.391   6.9471 -0.9865570E-01 9.845665 
1 1 1   17   -8   16 o   19.082   5.4364   16.623   7.3720   21.540   7.9920 -4.916838 10.87286 
1 1 1   17   -8   17 o   13.777   4.4853   11.358   5.2083   16.197   7.3038 -4.838040 8.970611 
1 1 1   17   -8   18 o   25.735   6.6251   21.019   8.3676   30.451   10.274 -9.431877 13.25011 
1 1 1   17   -8   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   -7    0 o   19.752   4.1627   23.525   6.2520   15.978   5.4978 7.546863 8.325401 
1 1 1   17   -7    1 o   71.168   3.2139   69.679   4.9392   72.656   4.1136 -2.977051 6.427835 
1 1 1   17   -7    2 o   14.979   4.1956   14.318   6.0594   15.640   5.8049 -1.321552 8.391273 
1 1 1   17   -7    3 o   16.551   4.3263   11.896   5.4956   21.205   6.6834 -9.308814 8.652648 
1 1 1   17   -7    4 o   44.186   2.6419   42.773   3.6418   45.599   3.8281 -2.825653 5.283702 
1 1 1   17   -7    5 o   19.603   4.1003   13.850   5.5726   25.357   6.0164 -11.50693 8.200665 
1 1 1   17   -7    6 o   49.053   2.7901   47.367   3.5749   50.739   4.2847 -3.372643 5.580185 
1 1 1   17   -7    7 o   44.701   2.7690   44.624   3.4262   44.777   4.3508 -0.1525574 5.537933 
1 1 1   17   -7    8 o   26.965   4.0461   23.747   5.5685   30.184   5.8717 -6.437662 8.092291 
1 1 1   17   -7    9 o   45.371   3.6122   46.491   5.2937   44.251   4.9161 2.240341 7.224370 
1 1 1   17   -7   10 o   23.418   5.2132   23.283   7.8055   23.554   6.9126 -0.2712612 10.42636 
1 1 1   17   -7   11 o   33.774   4.9653   40.392   6.2351   27.157   7.7291 13.23521 9.930568 
1 1 1   17   -7   12 o   69.948   4.3563   67.790   5.6800   72.107   6.6066 -4.317657 8.712594 
1 1 1   17   -7   13 f   68.379   3.9343   68.879   6.1713   67.879   4.8816 1.000000 7.868587 
1 1 1   17   -7   14 o   36.287   4.2605   36.061   4.4915   36.512   7.2412 -0.4506569 8.521048 
1 1 1   17   -7   15 o   21.364   5.5962   21.045   8.1026   21.683   7.7214 -0.6384449 11.19250 
1 1 1   17   -7   16 o   23.410   5.8965   22.869   8.4912   23.951   8.1837 -1.082449 11.79294 
1 1 1   17   -7   17 o   14.198   4.4328   14.812   6.1964   13.583   6.3405 1.229063 8.865513 
1 1 1   17   -7   18 o   14.660   4.9658   14.603   6.8590   14.717   7.1827 -0.1137753 9.931667 
1 1 1   17   -7   19 f   19.082   5.5835   19.573   8.1255   18.591   7.6601 0.9824715 11.16696 
1 1 1   17   -7   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   -6    0 o   65.411   3.0438   63.033   4.5840   67.789   4.0057 -4.756767 6.087578 
1 1 1   17   -6    1 o   67.739   2.8379   69.528   4.4409   65.950   3.5346 3.578339 5.675801 
1 1 1   17   -6    2 o   45.182   3.0553   43.388   4.4036   46.975   4.2365 -3.586960 6.110621 
1 1 1   17   -6    3 o   50.479   2.7814   48.799   4.4129   52.159   3.3869 -3.359993 5.562788 
1 1 1   17   -6    4 o   21.788   3.3889   29.700   3.7991   13.876   5.6129 15.82323 6.777720 
1 1 1   17   -6    5 o   86.308   2.9329   84.981   3.7355   87.636   4.5225 -2.654495 5.865790 
1 1 1   17   -6    6 o   71.223   3.1222   69.428   4.3137   73.019   4.5149 -3.590637 6.244383 
1 1 1   17   -6    7 o   20.666   3.7383   27.556   4.5920   13.776   5.9002 13.78038 7.476553 
1 1 1   17   -6    8 o   69.835   2.8749   69.118   3.4599   70.552   4.5924 -1.434006 5.749875 
1 1 1   17   -6    9 o   62.824   3.0213   62.934   3.5382   62.713   4.8984 0.2208328 6.042593 
1 1 1   17   -6   10 o   32.797   3.6591   33.484   4.4717   32.110   5.7932 1.374657 7.318287 
1 1 1   17   -6   11 o   18.434   5.1660   21.019   7.8304   15.849   6.7406 5.169760 10.33201 
1 1 1   17   -6   12 o   52.202   3.7316   50.592   5.5390   53.813   5.0019 -3.220406 7.463232 
1 1 1   17   -6   13 o   14.715   4.6466   13.816   6.4849   15.613   6.6566 -1.796096 9.293213 
1 1 1   17   -6   14 o   38.390   3.7935   35.492   4.7038   41.289   5.9528 -5.797318 7.586936 
1 1 1   17   -6   15 o   28.837   5.3731   27.773   8.2745   29.901   6.8566 -2.128378 10.74619 
1 1 1   17   -6   16 o   33.084   4.3287   52.664   5.9067   13.504   6.3294 39.15973 8.657433 
1 1 1   17   -6   17 o   16.387   4.7792   17.955   6.7860   14.819   6.7315 3.136189 9.558378 
1 1 1   17   -6   18 o   15.615   4.7508   14.580   6.1215   16.650   7.2669 -2.069109 9.501616 
1 1 1   17   -6   19 o   17.984   5.4386   18.136   7.8217   17.832   7.5588 0.3030319 10.87722 
1 1 1   17   -6   20 o   15.490   4.6683   13.591   5.7593   17.390   7.3486 -3.798203 9.336572 
1 1 1   17   -6   21 o   18.917   5.6364   19.622   8.2404   18.212   7.6923 1.410563 11.27279 
1 1 1   17   -5    0 o   14.958   3.3800   18.199   4.6971   11.717   4.8614 6.481385 6.759906 
1 1 1   17   -5    1 o   99.211   3.8887   99.033   6.1824   99.390   4.7186 -0.3561554 7.777334 
1 1 1   17   -5    2 o   78.788   3.2476   78.128   5.2293   79.447   3.8524 -1.319687 6.495135 
1 1 1   17   -5    3 o   44.717   2.8465   50.654   4.2310   38.781   3.8091 11.87268 5.693091 
1 1 1   17   -5    4 o   13.518   3.6858   12.287   4.9936   14.749   5.4224 -2.461190 7.371503 
1 1 1   17   -5    5 o   85.095   3.2493   86.227   4.2054   83.963   4.9545 2.263794 6.498673 
1 1 1   17   -5    6 o   39.700   2.9587   37.739   4.1347   41.661   4.2331 -3.921352 5.917351 
1 1 1   17   -5    7 o   13.559   4.0511   12.222   5.3538   14.896   6.0812 -2.673918 8.102141 
1 1 1   17   -5    8 o   36.853   3.1560   39.400   3.6495   34.305   5.1501 5.094948 6.312070 
1 1 1   17   -5    9 o   46.156   3.3289   52.058   3.6314   40.255   5.5803 11.80396 6.657815 
1 1 1   17   -5   10 o   22.948   3.9251   21.253   5.9194   24.642   5.1562 -3.389437 7.850212 
1 1 1   17   -5   11 o   59.687   2.8843   57.096   4.0935   62.278   4.0646 -5.181339 5.768633 
1 1 1   17   -5   12 o   77.089   3.6945   75.510   5.5006   78.668   4.9336 -3.158234 7.388977 
1 1 1   17   -5   13 o   28.727   5.2094   29.049   7.9415   28.404   6.7441 0.6452732 10.41875 
1 1 1   17   -5   14 o   17.090   4.6632   15.612   6.2301   18.568   6.9403 -2.955153 9.326431 
1 1 1   17   -5   15 o   23.777   4.5284   29.685   5.3116   17.870   7.3358 11.81443 9.056879 
1 1 1   17   -5   16 o   19.208   5.3888   21.715   8.1165   16.700   7.0908 5.015779 10.77762 
1 1 1   17   -5   17 o   17.888   4.7714   19.592   6.5543   16.185   6.9358 3.406816 9.542714 
1 1 1   17   -5   18 o   35.734   5.4984   36.404   8.1830   35.065   7.3463 1.339123 10.99681 
1 1 1   17   -5   19 o   23.587   6.0514   24.816   8.6097   22.358   8.5059 2.457283 12.10281 
1 1 1   17   -5   20 o   18.491   5.2235   13.504   5.8089   23.477   8.6831 -9.972560 10.44698 
1 1 1   17   -5   21 o   14.017   4.3514   15.398   6.2737   12.636   6.0315 2.761583 8.702750 
1 1 1   17   -5   22 o   14.740   4.7882   12.932   6.3232   16.547   7.1920 -3.614703 9.576425 
1 1 1   17   -4    0 o   85.129   3.5437   84.876   5.3248   85.382   4.6775 -0.5062485 7.087494 
1 1 1   17   -4    1 o   63.720   2.7106   64.181   4.3525   63.259   3.2321 0.9216080 5.421279 
1 1 1   17   -4    2 o   57.376   2.9324   57.699   4.1806   57.052   4.1133 0.6469994 5.864810 
1 1 1   17   -4    3 o   88.227   3.3748   87.881   5.5436   88.572   3.8505 -0.6905899 6.749612 
1 1 1   17   -4    4 o   62.990   2.7521   70.196   3.4903   55.784   4.2560 14.41214 5.504151 
1 1 1   17   -4    5 o   63.757   2.8658   62.842   4.2910   64.672   3.7999 -1.830421 5.731661 
1 1 1   17   -4    6 o   82.852   3.3083   83.146   4.0867   82.558   5.2036 0.5882034 6.616538 
1 1 1   17   -4    7 o   55.145   2.5700   59.701   3.1345   50.589   4.0736 9.112015 5.139978 
1 1 1   17   -4    8 o   63.920   2.7831   62.479   4.5862   65.361   3.1541 -2.882572 5.566106 
1 1 1   17   -4    9 o   23.099   4.0184   26.993   4.8459   19.205   6.4116 7.788303 8.036852 
1 1 1   17   -4   10 o   39.554   3.1315   42.510   3.9446   36.598   4.8648 5.912827 6.263036 
1 1 1   17   -4   11 o   53.757   2.9286   52.175   3.7709   55.338   4.4819 -3.162411 5.857228 
1 1 1   17   -4   12 o   20.311   4.5215   22.212   6.0809   18.411   6.6931 3.801296 9.042988 
1 1 1   17   -4   13 o   26.830   4.9734   21.808   7.9144   31.851   6.0251 -10.04308 9.946847 
1 1 1   17   -4   14 o   24.743   5.3803   22.320   8.0569   27.167   7.1328 -4.846483 10.76058 
1 1 1   17   -4   15 o   32.980   3.9946   26.818   5.4637   39.141   5.8289 -12.32294 7.989208 
1 1 1   17   -4   16 o   20.968   5.6244   21.710   8.1674   20.227   7.7348 1.482668 11.24873 
1 1 1   17   -4   17 o   28.175   4.8293   26.448   5.8904   29.902   7.6544 -3.454172 9.658545 
1 1 1   17   -4   18 f   37.833   5.0695   38.126   7.3241   37.540   7.0112 0.5863380 10.13905 
1 1 1   17   -4   19 o   22.537   5.8195   20.349   8.1980   24.725   8.2619 -4.375324 11.63900 
1 1 1   17   -4   20 o   14.824   4.5163   14.492   6.1484   15.156   6.6170 -0.6642981 9.032571 
1 1 1   17   -4   21 f   21.728   5.9297   22.112   8.5687   21.343   8.1989 0.7691269 11.85942 
1 1 1   17   -4   22 o   19.784   5.6153   17.749   7.8417   21.819   8.0394 -4.069639 11.23052 
1 1 1   17   -4   23 o   14.680   6.7209  ?   ?    14.680   6.7209      ?      ? 
1 1 1   17   -3    0 o   59.269   2.9104   69.306   4.3901   49.232   3.8221 20.07375 5.820822 
1 1 1   17   -3    1 o   71.933   3.0778   73.097   4.8972   70.770   3.7293 2.327171 6.155512 
1 1 1   17   -3    2 f   58.622   2.8526   66.384   4.3958   50.860   3.6367 15.52443 5.705145 
1 1 1   17   -3    3 o  142.056   5.1965  142.339   8.6953  141.773   5.6925 0.5655060 10.39294 
1 1 1   17   -3    4 o  123.803   4.6310  123.500   7.6356  124.106   5.2424 -0.6054535 9.262040 
1 1 1   17   -3    5 o   20.819   4.1869   19.837   4.6304   21.800   6.9771 -1.962645 8.373776 
1 1 1   17   -3    6 o   83.697   3.0562   80.912   3.9865   86.481   4.6336 -5.569466 6.112495 
1 1 1   17   -3    7 o   38.522   2.9049   39.716   3.5641   37.329   4.5882 2.386913 5.809855 
1 1 1   17   -3    8 o   86.994   4.4622   86.994   4.4622  ?   ?       ?      ? 
1 1 1   17   -3    9 o   63.342   2.3690   64.038   3.5609   62.646   3.1255 1.392616 4.738036 
1 1 1   17   -3   10 o   31.807   3.7768   25.794   5.9982   37.821   4.5910 -12.02662 7.553515 
1 1 1   17   -3   11 o  102.648   4.2850  103.050   4.9887  102.247   6.9683 0.8031082 8.569961 
1 1 1   17   -3   12 o   54.746   2.7525   52.976   3.8159   56.516   3.9680 -3.540058 5.505099 
1 1 1   17   -3   13 o   57.900   3.0322   58.273   3.8690   57.527   4.6698 0.7462387 6.064332 
1 1 1   17   -3   14 f   77.069   3.9345   80.181   6.0724   73.957   5.0048 6.224045 7.869018 
1 1 1   17   -3   15 o   42.188   3.5224   49.784   4.0828   34.593   5.7411 15.19160 7.044821 
1 1 1   17   -3   16 o   44.832   4.7533   58.980   5.2132   30.683   7.9497 28.29696 9.506541 
1 1 1   17   -3   17 o   70.771   5.2846  102.815   4.2008   38.727   9.6984 64.08815 10.56913 
1 1 1   17   -3   18 o   20.014   5.5269   24.292   8.5080   15.735   7.0571 8.556932 11.05387 
1 1 1   17   -3   19 o   31.990   4.5037   43.019   4.1963   20.961   7.9702 22.05755 9.007364 
1 1 1   17   -3   20 o   50.888   4.0565   48.992   4.5151   52.785   6.7405 -3.792732 8.113016 
1 1 1   17   -3   21 o   29.303   6.1482   36.345   8.4642   22.262   8.9195 14.08381 12.29639 
1 1 1   17   -3   22 o   18.091   5.4878   15.457   7.1957   20.726   8.2876 -5.268761 10.97553 
1 1 1   17   -3   23 o   16.729   5.2293   20.151   8.4498   13.306   6.1632 6.845088 10.45868 
1 1 1   17   -3   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   -2    0 o   82.823   3.5402   83.060   5.2805   82.586   4.7168 0.4743881 7.080351 
1 1 1   17   -2    1 o  106.070   4.1513  107.494   6.8637  104.645   4.6716 2.848381 8.302693 
1 1 1   17   -2    2 o   56.271   2.9009   57.617   4.1905   54.925   4.0126 2.691395 5.801880 
1 1 1   17   -2    3 o   61.532   2.9005   64.211   4.4717   58.852   3.6953 5.359077 5.800996 
1 1 1   17   -2    4 o   85.932   3.1650   88.744   4.9035   83.120   4.0029 5.624573 6.329908 
1 1 1   17   -2    5 o   97.824   4.1842   98.880   6.2231   96.768   5.5949 2.112053 8.368376 
1 1 1   17   -2    6 o  116.040   4.3539  110.467   7.0180  121.612   5.1549 -11.14500 8.707783 
1 1 1   17   -2    7 o  109.451   3.5995  108.592   5.1717  110.311   5.0080 -1.718300 7.199042 
1 1 1   17   -2    8 o   59.854   2.5304   61.084   3.3394   58.624   3.8025 2.459492 5.060718 
1 1 1   17   -2    9 o   62.313   3.0575   72.093   4.2873   52.533   4.3602 19.55918 6.114940 
1 1 1   17   -2   10 o   42.389   2.6353   40.028   3.7185   44.750   3.7352 -4.722157 5.270586 
1 1 1   17   -2   11 o   57.938   2.7505   57.705   3.2838   58.172   4.4133 -0.4673691 5.500961 
1 1 1   17   -2   12 o   24.101   4.5275   20.468   6.4354   27.735   6.3701 -7.267551 9.054953 
1 1 1   17   -2   13 o   54.009   3.0185   54.449   3.8819   53.570   4.6234 0.8796539 6.036970 
1 1 1   17   -2   14 o   40.910   3.1504   40.109   3.8403   41.711   4.9952 -1.602242 6.300804 
1 1 1   17   -2   15 o   83.369   4.1406   81.693   6.5313   85.045   5.0912 -3.352379 8.281230 
1 1 1   17   -2   16 f   63.731   3.0765   65.082   3.8826   62.381   4.7733 2.701344 6.152929 
1 1 1   17   -2   17 o   31.695   5.1463   27.205   8.4125   36.184   5.9302 -8.979057 10.29254 
1 1 1   17   -2   18 o   42.312   3.4978   37.810   4.6831   46.814   5.1969 -9.004158 6.995607 
1 1 1   17   -2   19 o   18.308   4.8852   18.717   6.6062   17.900   7.1984 0.8164520 9.770307 
1 1 1   17   -2   20 o   18.408   5.3995   17.473   7.6067   19.342   7.6652 -1.868700 10.79890 
1 1 1   17   -2   21 o   40.296   5.1930   38.071   8.1208   42.520   6.4746 -4.448578 10.38591 
1 1 1   17   -2   22 o   49.257   4.9001   48.141   6.7986   50.373   7.0585 -2.232269 9.800175 
1 1 1   17   -2   23 f   14.075   4.4535   14.079   6.0072   14.071   6.5763 0.8237839E-02 8.906968 
1 1 1   17   -2   24 o   21.470   5.1806   22.243   6.7976   20.697   7.8195 1.546150 10.36113 
1 1 1   17   -2   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   -1    0 o   21.028   2.8093   22.370   3.3480   19.685   4.5123 2.685003 5.618684 
1 1 1   17   -1    1 o   90.071   3.6025   88.132   5.1558   92.010   5.0330 -3.878052 7.205096 
1 1 1   17   -1    2 o   95.868   2.8543   97.084   3.8020   94.651   4.2583 2.433250 5.708650 
1 1 1   17   -1    3 f  144.420   5.9400  154.097   9.5962  134.743   7.0033 19.35437 11.87997 
1 1 1   17   -1    4 o  107.974   4.5062  107.009   6.8603  108.939   5.8447 -1.929642 9.012431 
1 1 1   17   -1    5 o  134.585   3.7297  134.881   5.4833  134.289   5.0572 0.5919342 7.459355 
1 1 1   17   -1    6 o   94.649   2.9724   92.818   4.2776   96.480   4.1282 -3.662415 5.944793 
1 1 1   17   -1    7 o   93.209   2.9957   93.047   4.2339   93.371   4.2393 -0.3240280 5.991421 
1 1 1   17   -1    8 o  132.503   4.4611  142.106   6.5093  122.900   6.1019 19.20609 8.922111 
1 1 1   17   -1    9 o  105.990   4.3906  128.580   5.7050   83.399   6.6756 45.18050 8.781204 
1 1 1   17   -1   10 o   29.090   3.7143   28.684   5.2434   29.496   5.2622 -0.8116684 7.428544 
1 1 1   17   -1   11 o   16.429   4.4092   18.954   6.4442   13.903   6.0197 5.050958 8.818394 
1 1 1   17   -1   12 o  122.869   4.9387  123.549   6.8928  122.188   7.0748 1.360855 9.877468 
1 1 1   17   -1   13 o   61.495   2.8727   58.488   3.8850   64.502   4.2327 -6.013889 5.745362 
1 1 1   17   -1   14 o   70.618   3.1686   73.256   3.9622   67.981   4.9458 5.275543 6.337168 
1 1 1   17   -1   15 o   39.653   3.4544   38.201   4.6154   41.106   5.1409 -2.905334 6.908767 
1 1 1   17   -1   16 o   28.869   5.3044   29.977   7.8200   27.761   7.1690 2.216137 10.60880 
1 1 1   17   -1   17 o   38.421   3.5773   30.922   4.9537   45.920   5.1623 -14.99800 7.154598 
1 1 1   17   -1   18 o   24.325   4.8207   25.613   6.1574   23.037   7.4191 2.576757 9.641400 
1 1 1   17   -1   19 o   63.243   4.1964   59.504   5.8618   66.981   6.0066 -7.477142 8.392790 
1 1 1   17   -1   20 o   18.024   5.3425   19.851   8.0271   16.197   7.0521 3.654133 10.68491 
1 1 1   17   -1   21 o   19.775   5.0059   20.128   6.4490   19.422   7.6581 0.7060585 10.01180 
1 1 1   17   -1   22 o   33.523   4.5457   38.358   4.5083   28.689   7.8948 9.668928 9.091367 
1 1 1   17   -1   23 o   16.981   4.8116   13.177   5.8371   20.785   7.6508 -7.608858 9.623239 
1 1 1   17   -1   24 o   15.296   4.7929   13.891   6.1236   16.700   7.3748 -2.809293 9.585755 
1 1 1   17   -1   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0    0 o   85.316   3.0563   86.130   4.9602   84.503   3.5723 1.626991 6.112638 
1 1 1   17    0    1 o   97.021   3.9663   95.766   6.0815   98.276   5.0932 -2.510040 7.932553 
1 1 1   17    0    2 o   18.291   4.0564   18.289   6.2787   18.293   5.1378 -0.4005432E-02 8.112892 
1 1 1   17    0    3 o  163.311   4.5407  161.089   7.0009  165.534   5.7843 -4.444824 9.081339 
1 1 1   17    0    4 o  114.254   3.4446  110.215   5.4523  118.293   4.2110 -8.078758 6.889113 
1 1 1   17    0    5 o   50.936   2.6026   54.519   3.9086   47.353   3.4375 7.166233 5.205207 
1 1 1   17    0    6 o   49.703   2.9990   62.926   4.0556   36.480   4.4191 26.44614 5.998007 
1 1 1   17    0    7 o   29.154   3.3585   26.988   5.0209   31.320   4.4620 -4.332153 6.717061 
1 1 1   17    0    8 o   40.358   2.4940   39.539   3.4069   41.177   3.6433 -1.637825 4.988031 
1 1 1   17    0    9 o   22.759   3.8112   20.066   5.2758   25.452   5.5017 -5.386333 7.622499 
1 1 1   17    0   10 o   90.860   3.1896   90.727   4.5841   90.993   4.4363 -0.2666397 6.379200 
1 1 1   17    0   11 o  111.808   4.3090  113.618   6.1105  109.999   6.0772 3.618935 8.618001 
1 1 1   17    0   12 o  107.079   3.5887  109.739   4.5509  104.419   5.5501 5.319504 7.177364 
1 1 1   17    0   13 o   98.091   3.5821   95.392   4.8898  100.790   5.2360 -5.397652 7.164213 
1 1 1   17    0   14 f   17.149   4.6137   15.916   6.1670   18.382   6.8638 -2.465286 9.227341 
1 1 1   17    0   15 o   50.443   3.1469   48.904   3.9317   51.982   4.9147 -3.077976 6.293849 
1 1 1   17    0   16 o   19.309   4.7344   21.234   6.5194   17.383   6.8669 3.851376 9.468706 
1 1 1   17    0   17 o   50.904   3.5231   62.352   3.9288   39.457   5.8492 22.89446 7.046206 
1 1 1   17    0   18 o   31.554   5.3428   30.130   8.3418   32.977   6.6781 -2.846546 10.68559 
1 1 1   17    0   19 o   45.788   4.1597   42.456   6.4574   49.120   5.2454 -6.663620 8.319393 
1 1 1   17    0   20 f   15.564   4.6173   11.319   5.2766   19.809   7.5787 -8.490659 9.234677 
1 1 1   17    0   21 o   35.318   3.9465   32.754   5.3703   37.882   5.7843 -5.127232 7.892920 
1 1 1   17    0   22 o   64.823   3.3728   65.119   4.2105   64.526   5.2701 0.5929489 6.745502 
1 1 1   17    0   23 o   20.077   5.1667   20.433   6.9359   19.721   7.6598 0.7118759 10.33336 
1 1 1   17    0   24 o   15.626   4.7471   13.590   5.9204   17.662   7.4221 -4.071595 9.494136 
1 1 1   17    0   25 o   23.600   6.6155   23.600   6.6155  ?   ?       ?      ? 
1 1 1   17    0   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1    0 o  131.855   4.8266  131.579   8.3937  132.132   4.7677 -0.5521698 9.653228 
1 1 1   17    1    1 o   65.274   2.1128   64.001   2.9670   66.547   3.0087 -2.546074 4.225555 
1 1 1   17    1    2 o  132.093   4.2829  132.029   6.9554  132.158   4.9993 -0.1280518 8.565713 
1 1 1   17    1    3 o   52.735   2.1884   56.369   2.6563   49.102   3.4785 7.266777 4.376732 
1 1 1   17    1    4 o   35.141   2.2068   35.762   2.6402   34.521   3.5368 1.241081 4.413620 
1 1 1   17    1    5 o  101.676   3.5067  101.796   5.5834  101.557   4.2444 0.2387848 7.013468 
1 1 1   17    1    6 o   50.275   2.7051   49.598   4.3655   50.952   3.1958 -1.353546 5.410252 
1 1 1   17    1    7 o   59.966   2.4247   62.748   3.2467   57.183   3.6020 5.564510 4.849302 
1 1 1   17    1    8 o  109.026   3.3872  107.932   5.1172  110.121   4.4393 -2.188759 6.774417 
1 1 1   17    1    9 o   22.217   3.7036   21.914   4.9141   22.520   5.5423 -0.6053085 7.407146 
1 1 1   17    1   10 o   16.819   4.1605   17.959   5.7222   15.679   6.0412 2.279583 8.321035 
1 1 1   17    1   11 o  125.468   3.9290  125.850   5.2445  125.086   5.8517 0.7646866 7.857930 
1 1 1   17    1   12 o   41.203   3.0171   39.101   4.3243   43.306   4.2086 -4.205708 6.034187 
1 1 1   17    1   13 o   29.575   3.8780   30.348   4.7782   28.803   6.1092 1.545849 7.755905 
1 1 1   17    1   14 f  135.624   4.9811  135.160   6.4316  136.087   7.6080 -0.9271393 9.962275 
1 1 1   17    1   15 o   65.423   3.0539   66.233   4.0794   64.613   4.5458 1.619408 6.107889 
1 1 1   17    1   16 o   21.766   4.2387   29.357   5.7250   14.176   6.2523 15.18049 8.477496 
1 1 1   17    1   17 o   38.984   3.9375   21.439   6.6075   56.530   4.2845 -35.09087 7.875016 
1 1 1   17    1   18 o   24.699   4.8314   21.182   6.6886   28.216   6.9737 -7.034256 9.662756 
1 1 1   17    1   19 o   55.151   3.3703   54.947   4.4341   55.355   5.0770 -0.4078636 6.740689 
1 1 1   17    1   20 o   17.087   4.7779   17.659   6.4343   16.516   7.0650 1.143135 9.555792 
1 1 1   17    1   21 o   22.040   4.7071   26.532   6.0723   17.549   7.1941 8.982609 9.414258 
1 1 1   17    1   22 o   25.427   5.6660   21.193   8.3343   29.661   7.6782 -8.467983 11.33209 
1 1 1   17    1   23 o   28.216   5.7297   34.722   8.3563   21.711   7.8415 13.01101 11.45937 
1 1 1   17    1   24 o   38.860   4.8529   42.381   4.4277   35.338   8.6370 7.043449 9.705765 
1 1 1   17    1   25 o   24.392   5.5439   26.085   6.7147   22.699   8.8233 3.385773 11.08775 
1 1 1   17    1   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2    0 o   34.812   2.1139   36.627   3.1311   32.997   2.8409 3.629768 4.227854 
1 1 1   17    2    1 o  108.590   4.0504  109.259   6.8204  107.921   4.3709 1.338493 8.100774 
1 1 1   17    2    2 o   50.019   2.3523   50.858   3.5522   49.179   3.0845 1.679287 4.704509 
1 1 1   17    2    3 o  116.535   3.4697  118.634   4.5296  114.435   5.2572 4.198296 6.939410 
1 1 1   17    2    4 o   43.648   2.4201   41.825   2.7195   45.472   4.0040 -3.646725 4.840197 
1 1 1   17    2    5 o   10.069   3.0531   10.524   4.3268   9.6127   4.3086 0.9118347 6.106162 
1 1 1   17    2    6 o   95.230   3.7857   98.589   6.3638   91.870   4.1023 6.719124 7.571454 
1 1 1   17    2    7 o   59.257   2.1990   57.645   3.0922   60.868   3.1275 -3.223072 4.398078 
1 1 1   17    2    8 o   69.720   2.5676   68.451   3.8771   70.988   3.3671 -2.537178 5.135110 
1 1 1   17    2    9 o   99.900   3.3625   98.536   4.4763  101.264   5.0189 -2.728645 6.725072 
1 1 1   17    2   10 o   97.177   3.4717   94.203   4.9898  100.151   4.8283 -5.948128 6.943444 
1 1 1   17    2   11 o  107.373   3.1852  107.647   4.8193  107.099   4.1662 0.5477371 6.370499 
1 1 1   17    2   12 f   70.687   3.3099   74.197   4.9001   67.177   4.4510 7.019661 6.619837 
1 1 1   17    2   13 o   89.717   3.3579   86.515   4.7052   92.920   4.7919 -6.404289 6.715710 
1 1 1   17    2   14 o   59.287   2.8791   57.131   3.9569   61.442   4.1832 -4.311417 5.758169 
1 1 1   17    2   15 o   49.777   3.2036   38.878   4.5916   60.675   4.4689 -21.79709 6.407276 
1 1 1   17    2   16 o   53.698   3.2435   56.349   4.0706   51.047   5.0509 5.301666 6.487019 
1 1 1   17    2   17 o   68.341   3.2193   73.696   3.9912   62.987   5.0524 10.70894 6.438663 
1 1 1   17    2   18 o   16.544   4.7184   14.964   6.3112   18.125   7.0159 -3.161462 9.436834 
1 1 1   17    2   19 o   30.523   5.3283   30.229   8.1283   30.817   6.8916 -0.5885162 10.65658 
1 1 1   17    2   20 o   18.735   5.4184   18.245   7.7464   19.225   7.5782 -0.9802303 10.83682 
1 1 1   17    2   21 o   41.988   4.5636   17.133   6.8906   66.842   5.9855 -49.70934 9.127275 
1 1 1   17    2   22 o   33.404   4.2242   16.209   6.5109   50.599   5.3837 -34.39075 8.448417 
1 1 1   17    2   23 o   48.759   4.5951   51.274   6.2705   46.244   6.7186 5.029156 9.190170 
1 1 1   17    2   24 o   19.554   5.6140   20.477   8.3511   18.632   7.5052 1.844885 11.22800 
1 1 1   17    2   25 o   18.374   5.5569   17.869   7.8957   18.878   7.8215 -1.009624 11.11386 
1 1 1   17    2   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2   27 f   18.854   8.1591  ?   ?    18.854   8.1591      ?      ? 
1 1 1   17    3    0 o  164.021   4.6951  159.967   7.2630  168.074   5.9517 -8.106400 9.390104 
1 1 1   17    3    1 o  127.248   3.9382  126.364   6.0426  128.131   5.0522 -1.767349 7.876368 
1 1 1   17    3    2 o   78.858   2.9691   76.996   4.8286   80.720   3.4564 -3.723701 5.938186 
1 1 1   17    3    3 o  158.278   5.3991  169.107   8.3854  147.450   6.8034 21.65636 10.79821 
1 1 1   17    3    4 o  180.112   5.9127  185.107   9.4371  175.117   7.1262 9.990051 11.82546 
1 1 1   17    3    5 o  160.150   6.1537  162.421   10.225  157.878   6.8502 4.543106 12.30743 
1 1 1   17    3    6 o  150.618   4.0904  146.558   6.0659  154.678   5.4892 -8.119125 8.180840 
1 1 1   17    3    7 o   90.160   3.0831   97.664   3.9580   82.656   4.7284 15.00822 6.166299 
1 1 1   17    3    8 o   16.267   3.7960   18.727   5.3314   13.806   5.4050 4.920564 7.591964 
1 1 1   17    3    9 o   24.310   3.5358   27.592   4.1989   21.027   5.6900 6.564404 7.071530 
1 1 1   17    3   10 o   78.855   2.5679   78.663   3.9447   79.048   3.2888 -0.3852386 5.135820 
1 1 1   17    3   11 f   50.353   2.9072   34.784   4.4477   65.922   3.7450 -31.13735 5.814372 
1 1 1   17    3   12 o   40.302   3.0161   40.334   4.1882   40.269   4.3411 0.6477737E-01 6.032126 
1 1 1   17    3   13 o   32.428   3.8384   23.117   6.1969   41.739   4.5310 -18.62166 7.676734 
1 1 1   17    3   14 o   56.447   3.0032   57.086   4.0148   55.807   4.4676 1.278915 6.006500 
1 1 1   17    3   15 o   65.814   3.2806   64.168   4.0533   67.459   5.1593 -3.290771 6.561110 
1 1 1   17    3   16 o   41.616   4.2222   24.684   6.5920   58.548   5.2777 -33.86335 8.444459 
1 1 1   17    3   17 o   56.097   2.7574   55.687   4.2726   56.508   3.4868 -0.8211212 5.514793 
1 1 1   17    3   18 o   41.436   3.6439   44.131   4.6712   38.741   5.5938 5.389812 7.287733 
1 1 1   17    3   19 o   23.122   5.1853   22.189   6.6692   24.054   7.9417 -1.864330 10.37053 
1 1 1   17    3   20 o   23.596   4.9830   22.152   6.6454   25.040   7.4268 -2.887558 9.965930 
1 1 1   17    3   21 o   18.636   4.9431   19.746   6.7844   17.526   7.1909 2.219606 9.886250 
1 1 1   17    3   22 o   43.310   3.6622   45.997   4.5360   40.623   5.7508 5.373524 7.324409 
1 1 1   17    3   23 o   60.976   3.6960   57.522   4.3434   64.430   5.9814 -6.908119 7.392070 
1 1 1   17    3   24 o   28.127   5.3830   22.937   7.2457   33.317   7.9629 -10.38017 10.76603 
1 1 1   17    3   25 o   17.720   5.0662   16.655   6.7626   18.786   7.5452 -2.131117 10.13230 
1 1 1   17    3   26 o   44.195   8.0794   44.195   8.0794  ?   ?       ?      ? 
1 1 1   17    3   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    3   28 o   20.616   9.2912  ?   ?    20.616   9.2912      ?      ? 
1 1 1   17    4    0 o  151.976   4.7090  150.001   7.1529  153.951   6.1267 -3.950485 9.418077 
1 1 1   17    4    1 o  107.898   3.3037  111.300   4.8291  104.496   4.5099 6.803787 6.607477 
1 1 1   17    4    2 o   96.795   3.4109  104.291   5.0921   89.298   4.5395 14.99297 6.821815 
1 1 1   17    4    3 o   48.671   2.4851   49.278   3.9745   48.065   2.9844 1.212872 4.970264 
1 1 1   17    4    4 o  170.802   6.7505  183.274   11.181  158.330   7.5668 24.94379 13.50096 
1 1 1   17    4    5 f  218.439   6.2619  215.689   9.0597  221.189   8.6468 -5.500793 12.52376 
1 1 1   17    4    6 o  156.814   6.0557  164.077   10.150  149.551   6.6084 14.52586 12.11138 
1 1 1   17    4    7 o   78.434   2.9244   78.063   4.7351   78.806   3.4333 -0.7436523 5.848784 
1 1 1   17    4    8 f   60.186   2.4309   47.949   3.5939   72.422   3.2742 -24.47313 4.861746 
1 1 1   17    4    9 o   54.158   2.4999   51.351   3.7490   56.965   3.3079 -5.613556 4.999762 
1 1 1   17    4   10 o   49.343   2.6686   51.750   3.4443   46.936   4.0770 4.813858 5.337132 
1 1 1   17    4   11 o  122.522   4.2077  114.810   6.1926  130.234   5.6982 -15.42435 8.415337 
1 1 1   17    4   12 o  103.242   3.4464  104.067   4.8567  102.417   4.8911 1.650589 6.892792 
1 1 1   17    4   13 o   35.998   3.0405   31.005   4.4331   40.990   4.1624 -9.985432 6.080914 
1 1 1   17    4   14 o   23.930   4.4756   25.339   5.8766   22.520   6.7519 2.818588 8.951129 
1 1 1   17    4   15 o   31.290   4.0919   34.355   4.8201   28.226   6.6137 6.129185 8.183804 
1 1 1   17    4   16 o   98.892   3.9926  102.290   5.0628   95.495   6.1750 6.795731 7.985141 
1 1 1   17    4   17 o   44.065   4.0715   17.436   6.8654   70.694   4.3789 -53.25722 8.143025 
1 1 1   17    4   18 o   18.232   4.6708   14.400   6.0370   22.065   7.1288 -7.664588 9.341550 
1 1 1   17    4   19 o   24.942   4.0244   12.769   5.6465   37.115   5.7358 -24.34588 8.048715 
1 1 1   17    4   20 o   22.896   4.7623   14.236   6.1259   31.557   7.2931 -17.32148 9.524543 
1 1 1   17    4   21 o   17.619   5.2191   21.993   8.4613   13.245   6.1126 8.748654 10.43827 
1 1 1   17    4   22 o   53.926   3.9772   54.361   6.1420   53.492   5.0545 0.8696632 7.954402 
1 1 1   17    4   23 o   17.728   5.0224   17.777   6.7230   17.679   7.4632 0.9877205E-01 10.04484 
1 1 1   17    4   24 o   42.463   4.4070   50.488   4.0876   34.437   7.8088 16.05081 8.813965 
1 1 1   17    4   25 o   13.467   4.3178   11.961   5.4540   14.973   6.6955 -3.012726 8.635697 
1 1 1   17    4   26 o   20.764   5.5223   18.651   7.0135   22.878   8.5318 -4.227266 11.04453 
1 1 1   17    4   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    4   28 f   18.836   5.3030   18.821   7.0268   18.852   7.9443 -0.3098106E-01 10.60601 
1 1 1   17    5    0 o   91.394   2.9089   89.849   4.2570   92.939   3.9654 -3.089600 5.817822 
1 1 1   17    5    1 o  109.368   2.8326  106.802   4.0905  111.933   3.9194 -5.131119 5.665122 
1 1 1   17    5    2 o   38.019   1.9981   36.873   2.9253   39.164   2.7226 -2.291157 3.996180 
1 1 1   17    5    3 o   34.875   2.5473   32.244   4.3289   37.505   2.6863 -5.261654 5.094641 
1 1 1   17    5    4 o   58.066   2.5266   58.130   4.0500   58.002   3.0221 0.1279030 5.053278 
1 1 1   17    5    5 o   68.701   2.3810   66.628   3.3682   70.775   3.3664 -4.147751 4.762081 
1 1 1   17    5    6 o  133.520   4.0016  146.303   5.0296  120.737   6.2253 25.56645 8.003208 
1 1 1   17    5    7 o   79.096   3.3301   80.634   5.3198   77.558   4.0071 3.076546 6.660122 
1 1 1   17    5    8 o   69.691   2.3156   70.781   3.2573   68.600   3.2919 2.181213 4.631100 
1 1 1   17    5    9 o   97.351   3.1513  104.047   4.4117   90.656   4.5009 13.39085 6.302528 
1 1 1   17    5   10 o   64.746   3.6212   34.083   6.2783   95.408   3.6102 -61.32486 7.242330 
1 1 1   17    5   11 o   55.561   2.7350   56.826   3.8139   54.296   3.9212 2.530167 5.470068 
1 1 1   17    5   12 o   77.473   2.9942   78.555   4.2372   76.391   4.2317 2.163719 5.988377 
1 1 1   17    5   13 o   19.305   4.4844   18.793   5.9699   19.817   6.6931 -1.023869 8.968714 
1 1 1   17    5   14 o   69.465   3.0716   70.641   4.0991   68.289   4.5755 2.352783 6.143104 
1 1 1   17    5   15 o   50.034   3.1311   49.260   4.1763   50.808   4.6663 -1.548019 6.262241 
1 1 1   17    5   16 o   25.750   4.3840   26.106   5.6742   25.393   6.6845 0.7130775 8.768069 
1 1 1   17    5   17 o   78.459   3.5398   77.492   5.2962   79.427   4.6981 -1.934685 7.079677 
1 1 1   17    5   18 o   56.275   3.0536   57.378   4.0470   55.173   4.5738 2.204716 6.107183 
1 1 1   17    5   19 o   22.390   4.7518   23.909   6.4208   20.871   7.0065 3.037636 9.503511 
1 1 1   17    5   20 f   16.789   4.7659   17.086   6.2734   16.492   7.1763 0.5937862 9.531784 
1 1 1   17    5   21 o   44.870   4.0531   40.404   4.4982   49.336   6.7437 -8.932018 8.106225 
1 1 1   17    5   22 o   38.637   4.1820   33.372   5.9636   43.903   5.8645 -10.53011 8.364013 
1 1 1   17    5   23 o   26.031   4.6220   13.821   5.9754   38.240   7.0529 -24.41881 9.243902 
1 1 1   17    5   24 o   27.323   5.9387   30.892   8.7107   23.753   8.0744 7.138973 11.87743 
1 1 1   17    5   25 o   35.960   4.5634   37.782   4.9801   34.139   7.6482 3.643391 9.126730 
1 1 1   17    5   26 o   27.946   5.3831   31.498   6.3606   24.394   8.6864 7.104322 10.76615 
1 1 1   17    5   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    5   28 o   13.371   6.3097  ?   ?    13.371   6.3097      ?      ? 
1 1 1   17    5   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    6    0 o  138.292   3.8066  132.643   5.5397  143.942   5.2224 -11.29813 7.613239 
1 1 1   17    6    1 o   27.868   1.8483   26.147   2.4953   29.589   2.7274 -3.441959 3.696640 
1 1 1   17    6    2 o   49.090   2.0021   54.548   2.6657   43.633   2.9879 10.91489 4.004193 
1 1 1   17    6    3 f  161.725   4.3399  162.135   5.9976  161.315   6.2744 0.8196564 8.679782 
1 1 1   17    6    4 o  139.554   3.7463  135.129   5.5335  143.979   5.0517 -8.849670 7.492598 
1 1 1   17    6    5 o  193.986   5.1520  195.667   7.4500  192.305   7.1182 3.362198 10.30400 
1 1 1   17    6    6 o  116.891   4.4752  119.546   7.5797  114.236   4.7602 5.310081 8.950499 
1 1 1   17    6    7 o   83.126   2.3844   85.663   3.2566   80.588   3.4838 5.074745 4.768872 
1 1 1   17    6    8 o  141.388   3.9894  140.313   6.0198  142.463   5.2367 -2.149826 7.978800 
1 1 1   17    6    9 o   91.452   3.3705   59.396   5.7320  123.507   3.5474 -64.11110 6.740901 
1 1 1   17    6   10 f  200.899   5.5176  202.352   7.9259  199.447   7.6781 2.905884 11.03513 
1 1 1   17    6   11 o  196.801   6.6957  224.897   10.304  168.704   8.5531 56.19247 13.39140 
1 1 1   17    6   12 o   76.713   2.7514   68.734   3.9348   84.692   3.8468 -15.95799 5.502779 
1 1 1   17    6   13 o   58.360   2.6425   57.694   3.5690   59.025   3.8979 -1.330593 5.285000 
1 1 1   17    6   14 o   99.496   4.1182  110.592   5.2211   88.400   6.3702 22.19232 8.236468 
1 1 1   17    6   15 o  103.020   3.7504  102.249   4.7168  103.791   5.8320 -1.542389 7.500755 
1 1 1   17    6   16 o   71.841   3.3684   75.190   4.0338   68.493   5.3956 6.696724 6.736806 
1 1 1   17    6   17 o   68.355   3.4009   69.039   3.9956   67.670   5.5046 1.368874 6.801805 
1 1 1   17    6   18 o   30.946   4.3208   31.591   5.0069   30.300   7.0433 1.290737 8.641623 
1 1 1   17    6   19 o   70.938   3.6856   70.716   4.3885   71.161   5.9226 -0.4453125 7.371280 
1 1 1   17    6   20 o   39.531   4.1252   29.423   6.1039   49.640   5.5508 -20.21743 8.250381 
1 1 1   17    6   21 o   34.625   4.0848   15.397   6.4492   53.854   5.0151 -38.45676 8.169679 
1 1 1   17    6   22 o   44.521   3.8473   45.644   4.8394   43.399   5.9822 2.244915 7.694557 
1 1 1   17    6   23 o   57.086   3.3369   54.993   4.1113   59.179   5.2571 -4.186527 6.673808 
1 1 1   17    6   24 o   48.487   3.8512   38.446   5.6806   58.527   5.2017 -20.08098 7.702373 
1 1 1   17    6   25 o   40.980   5.0377   44.815   7.0751   37.146   7.1734 7.669865 10.07546 
1 1 1   17    6   26 o   25.367   5.0685   31.176   6.3689   19.558   7.8865 11.61832 10.13708 
1 1 1   17    6   27 o   12.813   5.8236   12.813   5.8236  ?   ?       ?      ? 
1 1 1   17    6   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    6   29 o   19.222   5.1319   22.700   7.2006   15.743   7.3142 6.956590 10.26381 
1 1 1   17    7    0 o  114.572   3.7862  130.154   5.1447   98.991   5.5564 31.16342 7.572401 
1 1 1   17    7    1 o   86.795   2.6748   85.310   4.2075   88.280   3.3039 -2.969376 5.349681 
1 1 1   17    7    2 o   12.010   3.1776   12.249   4.6476   11.771   4.3346 0.4779291 6.355202 
1 1 1   17    7    3 o   56.420   2.1908   54.398   3.0366   58.442   3.1587 -4.044117 4.381592 
1 1 1   17    7    4 o  107.690   4.0065   71.817   6.1053  143.562   5.1899 -71.74516 8.013100 
1 1 1   17    7    5 o   80.093   2.5677   71.280   3.5419   88.906   3.7185 -17.62552 5.135419 
1 1 1   17    7    6 o   98.609   3.1381   74.018   5.0194  123.201   3.7680 -49.18325 6.276294 
1 1 1   17    7    7 o   88.575   2.8492   88.838   4.0654   88.312   3.9930 0.5260544 5.698356 
1 1 1   17    7    8 o   57.395   2.2379   56.111   3.1368   58.678   3.1926 -2.567719 4.475772 
1 1 1   17    7    9 o   48.420   2.5137   49.087   3.7678   47.752   3.3284 1.335033 5.027349 
1 1 1   17    7   10 o  117.726   3.6555  101.459   5.7576  133.994   4.5055 -32.53431 7.310931 
1 1 1   17    7   11 o  110.890   3.3403  111.869   4.6257  109.911   4.8200 1.958229 6.680545 
1 1 1   17    7   12 o  129.553   4.0467  128.127   5.7792  130.979   5.6659 -2.852051 8.093306 
1 1 1   17    7   13 o  127.640   4.4184  129.368   6.7838  125.911   5.6630 3.456863 8.836810 
1 1 1   17    7   14 o  133.507   6.8334  133.507   6.8334  ?   ?       ?      ? 
1 1 1   17    7   15 o   88.179   3.6377   86.377   5.3039   89.981   4.9800 -3.604370 7.275418 
1 1 1   17    7   16 o   19.900   4.7305   18.808   6.3925   20.993   6.9745 -2.185249 9.460900 
1 1 1   17    7   17 o   65.877   3.5368   71.375   4.2592   60.379   5.6475 10.99613 7.073542 
1 1 1   17    7   18 o   78.072   3.6323   71.579   4.9195   84.565   5.3453 -12.98544 7.264504 
1 1 1   17    7   19 o   20.152   4.9848   17.196   6.5329   23.109   7.5310 -5.912680 9.969685 
1 1 1   17    7   20 f   68.013   3.7129   70.693   4.3513   65.333   6.0175 5.359962 7.425872 
1 1 1   17    7   21 o   51.841   3.4917   49.327   4.2062   54.355   5.5744 -5.027866 6.983311 
1 1 1   17    7   22 o   21.909   5.1879   20.873   6.8477   22.945   7.7952 -2.072205 10.37574 
1 1 1   17    7   23 o   16.039   4.7812   12.367   5.6195   19.711   7.7369 -7.343872 9.562328 
1 1 1   17    7   24 o   57.849   3.6999   61.828   4.0343   53.869   6.2033 7.959408 7.399768 
1 1 1   17    7   25 o   42.396   4.2432   30.640   6.5343   54.153   5.4149 -23.51288 8.486320 
1 1 1   17    7   26 o   24.256   6.0870   22.307   8.8442   26.205   8.3656 -3.898514 12.17391 
1 1 1   17    7   27 o   43.036   5.3562   45.709   5.0039   40.363   9.4720 5.345383 10.71249 
1 1 1   17    7   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    7   29 o   14.181   4.5565   14.664   6.3859   13.698   6.5012 0.9662161 9.112947 
1 1 1   17    7   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    8    0 o   32.647   1.6650   34.268   2.2637   31.027   2.4423 3.240522 3.330051 
1 1 1   17    8    1 o   76.118   2.2837   76.560   3.1474   75.677   3.3099 0.8835907 4.567467 
1 1 1   17    8    2 o   67.267   2.1408   65.778   3.2629   68.756   2.7724 -2.978241 4.281693 
1 1 1   17    8    3 o   54.053   2.1123   55.580   2.7794   52.525   3.1816 3.054783 4.224633 
1 1 1   17    8    4 f   94.125   4.1536   48.562   7.3836  139.689   3.8068 -91.12671 8.307129 
1 1 1   17    8    5 o   55.903   2.4817   55.917   4.0183   55.889   2.9134 0.2826691E-01 4.963314 
1 1 1   17    8    6 o  153.673   4.0068  155.742   5.6449  151.604   5.6878 4.137787 8.013532 
1 1 1   17    8    7 o   70.118   2.5745   49.825   4.2536   90.411   2.9016 -40.58568 5.149045 
1 1 1   17    8    8 o   30.968   2.3734   29.383   3.3636   32.553   3.3493 -3.169676 4.746728 
1 1 1   17    8    9 o  123.667   3.2726  124.611   4.5458  122.723   4.7090 1.888336 6.545099 
1 1 1   17    8   10 o   21.695   3.2198   14.511   5.2656   28.879   3.7068 -14.36809 6.439514 
1 1 1   17    8   11 o   14.396   3.8563   16.170   5.5656   12.621   5.3393 3.548401 7.712566 
1 1 1   17    8   12 o   29.506   3.6229   17.199   6.1440   41.812   3.8410 -24.61371 7.245860 
1 1 1   17    8   13 o   84.325   5.3047   35.005   9.4242  133.646   4.8727 -98.64059 10.60938 
1 1 1   17    8   14 o   19.513   4.2268   13.161   5.5654   25.864   6.3631 -12.70241 8.453568 
1 1 1   17    8   15 o  163.710   5.3816  160.763   7.2581  166.656   7.9478 -5.892715 10.76328 
1 1 1   17    8   16 o  147.286   5.0317  145.124   6.6393  149.447   7.5625 -4.322632 10.06345 
1 1 1   17    8   17 o  141.848   5.2588  131.745   7.4055  151.951   7.4684 -20.20604 10.51756 
1 1 1   17    8   18 o   34.485   4.3348   20.839   7.0119   48.130   5.0987 -27.29063 8.669646 
1 1 1   17    8   19 o   30.859   4.6885   30.988   6.2661   30.731   6.9759 0.2571545 9.376980 
1 1 1   17    8   20 o   70.762   3.2728   71.568   4.1919   69.956   5.0273 1.612350 6.545647 
1 1 1   17    8   21 o   49.876   4.3226   27.642   7.3236   72.110   4.5941 -44.46855 8.645295 
1 1 1   17    8   22 o   23.569   5.2344   25.057   6.9230   22.081   7.8528 2.975550 10.46873 
1 1 1   17    8   23 o   55.045   3.4181   53.399   4.4361   56.692   5.2014 -3.292557 6.836189 
1 1 1   17    8   24 o   45.357   4.4171   15.387   6.7223   75.328   5.7319 -59.94132 8.834197 
1 1 1   17    8   25 o   61.912   3.4879   58.507   4.2766   65.317   5.5111 -6.809795 6.975809 
1 1 1   17    8   26 o   42.709   4.5894   18.522   7.2067   66.896   5.6846 -48.37414 9.178838 
1 1 1   17    8   27 o   15.499   4.8261   12.423   5.7028   18.575   7.7872 -6.151850 9.652108 
1 1 1   17    8   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    8   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    8   30 o   14.557   4.6855   10.425   5.0444   18.689   7.8973 -8.264571 9.370911 
1 1 1   17    9    0 o   58.441   2.0139   48.212   3.0082   68.670   2.6783 -20.45835 4.027746 
1 1 1   17    9    1 o   53.523   2.5530   30.341   4.2552   76.705   2.8223 -46.36402 5.106070 
1 1 1   17    9    2 f   55.370   1.9433   57.324   2.7702   53.416   2.7261 3.908367 3.886565 
1 1 1   17    9    3 o   78.306   2.8080   75.906   4.3175   80.706   3.5916 -4.800095 5.616088 
1 1 1   17    9    4 o   99.637   3.1798   86.008   4.8517  113.266   4.1115 -27.25787 6.359540 
1 1 1   17    9    5 o   77.775   2.6896   77.348   3.8609   78.202   3.7455 -0.8545761 5.379147 
1 1 1   17    9    6 o  106.976   3.4375   86.216   5.3225  127.736   4.3516 -41.52039 6.874978 
1 1 1   17    9    7 o   35.749   2.3473   40.258   2.7670   31.240   3.7924 9.017853 4.694586 
1 1 1   17    9    8 o   69.679   2.4474   73.576   3.1616   65.783   3.7368 7.793274 4.894838 
1 1 1   17    9    9 o   98.433   3.0894   98.061   4.1357   98.804   4.5906 -0.7420273 6.178765 
1 1 1   17    9   10 o  116.393   3.7307  121.473   4.6980  111.313   5.7966 10.15952 7.461342 
1 1 1   17    9   11 o  109.485   3.2633  113.340   4.3102  105.631   4.9009 7.708611 6.526677 
1 1 1   17    9   12 o  173.298   4.9633  171.567   6.9793  175.028   7.0589 -3.460907 9.926654 
1 1 1   17    9   13 o   51.804   2.7666   47.896   4.1191   55.712   3.6946 -7.815571 5.533280 
1 1 1   17    9   14 o  106.306   4.6592   73.099   7.1791  139.514   5.9408 -66.41505 9.318361 
1 1 1   17    9   15 o   56.473   4.3036   19.433   7.4307   93.513   4.3438 -74.08019 8.607204 
1 1 1   17    9   16 o   14.653   4.3519   12.277   5.4387   17.028   6.7954 -4.750047 8.703887 
1 1 1   17    9   17 o   28.705   4.1654   22.625   6.1133   34.785   5.6597 -12.15952 8.330892 
1 1 1   17    9   18 o   64.153   4.8930   24.726   8.2435  103.580   5.2735 -78.85456 9.785967 
1 1 1   17    9   19 o   37.877   3.6262   37.616   4.8563   38.139   5.3865 -0.5232201 7.252481 
1 1 1   17    9   20 o   23.418   4.7272   16.110   6.3036   30.726   7.0462 -14.61570 9.454340 
1 1 1   17    9   21 o   88.192   4.3390   86.402   5.6989   89.983   6.5445 -3.580879 8.678029 
1 1 1   17    9   22 o   40.273   3.9199   42.621   4.8475   37.924   6.1615 4.696888 7.839782 
1 1 1   17    9   23 o   32.287   4.2701   15.260   6.5757   49.314   5.4494 -34.05466 8.540235 
1 1 1   17    9   24 o   32.735   4.9894   30.181   6.1091   35.289   7.8901 -5.108591 9.978724 
1 1 1   17    9   25 o   24.143   4.9874   15.150   6.3740   33.136   7.6726 -17.98559 9.974789 
1 1 1   17    9   26 f   27.723   5.0989   32.602   6.1197   22.844   8.1574 9.758200 10.19778 
1 1 1   17    9   27 f   15.053   4.6957   15.471   6.6185   14.635   6.6630 0.8363171 9.391474 
1 1 1   17    9   28 o   24.835   5.6897   24.633   7.3206   25.036   8.7120 -0.4026775 11.37934 
1 1 1   17    9   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    9   30 o   15.001   4.7080   14.603   6.3856   15.398   6.9198 -0.7946491 9.415924 
1 1 1   17   10    0 o  126.058   3.8736  125.580   5.1552  126.536   5.7831 -0.9564133 7.747270 
1 1 1   17   10    1 o   95.658   2.6828   96.956   3.6327   94.360   3.9489 2.595406 5.365650 
1 1 1   17   10    2 o   72.547   2.0679   72.036   2.8870   73.058   2.9615 -1.021904 4.135839 
1 1 1   17   10    3 o   36.197   2.8813   36.197   2.8813  ?   ?       ?      ? 
1 1 1   17   10    4 o   53.188   2.3064   67.147   2.6043   39.229   3.8072 27.91871 4.612776 
1 1 1   17   10    5 o   24.888   2.4948   21.938   3.6368   27.839   3.4161 -5.900141 4.989544 
1 1 1   17   10    6 o  110.801   4.3881  116.945   7.1921  104.658   5.0294 12.28623 8.776195 
1 1 1   17   10    7 f   47.230   3.4644   16.563   6.1385   77.897   3.2135 -61.33401 6.928813 
1 1 1   17   10    8 f   48.853   2.8919   46.430   4.8492   51.276   3.1523 -4.845409 5.783787 
1 1 1   17   10    9 o   94.989   3.3384  106.445   3.5396   83.534   5.6613 22.91149 6.676702 
1 1 1   17   10   10 o  162.280   4.8433  168.644   5.7290  155.917   7.8109 12.72670 9.686654 
1 1 1   17   10   11 o   81.295   2.6484   81.257   3.6139   81.333   3.8724 -0.7514954E-01 5.296706 
1 1 1   17   10   12 o   44.382   3.3404   30.273   5.8281   58.490   3.2658 -28.21626 6.680760 
1 1 1   17   10   13 o   86.680   2.6055   85.593   3.9130   87.766   3.4413 -2.173828 5.210977 
1 1 1   17   10   14 o  148.046   5.1687  149.087   6.7686  147.005   7.8134 2.081924 10.33744 
1 1 1   17   10   15 o   16.932   4.4834   18.715   6.4198   15.150   6.2602 3.565708 8.966835 
1 1 1   17   10   16 o   71.827   3.2059   68.367   4.3161   75.288   4.7416 -6.921265 6.411842 
1 1 1   17   10   17 o   71.936   3.7082   59.194   5.1084   84.678   5.3766 -25.48366 7.416429 
1 1 1   17   10   18 o   16.675   4.7667   17.595   6.8697   15.755   6.6101 1.839769 9.533464 
1 1 1   17   10   19 o   64.626   3.4668   60.107   4.4880   69.146   5.2851 -9.039215 6.933523 
1 1 1   17   10   20 o   18.486   4.6425   12.345   5.6510   24.627   7.3673 -12.28159 9.285020 
1 1 1   17   10   21 o   66.524   3.5331   65.602   4.4612   67.445   5.4800 -1.842453 7.066288 
1 1 1   17   10   22 o   45.667   4.3640   15.942   6.8418   75.393   5.4193 -59.45110 8.728077 
1 1 1   17   10   23 o   72.196   3.3262   68.853   4.3873   75.540   5.0006 -6.687706 6.652385 
1 1 1   17   10   24 o   24.911   6.1855   30.526   9.6587   19.295   7.7298 11.23113 12.37091 
1 1 1   17   10   25 o   34.847   4.8983   25.639   7.7552   44.054   5.9857 -18.41512 9.796513 
1 1 1   17   10   26 o   41.770   4.3193   41.783   5.5168   41.758   6.6476 0.2486420E-01 8.638569 
1 1 1   17   10   27 o   20.086   5.2908   15.309   6.6153   24.864   8.2588 -9.554967 10.58156 
1 1 1   17   10   28 o   43.360   4.2540   42.149   5.6338   44.572   6.3755 -2.423008 8.507993 
1 1 1   17   10   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   10   30 o   14.561   4.5840   16.831   6.9967   12.291   5.9243 4.540783 9.167994 
1 1 1   17   10   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   11    0 o   93.087   2.8501   94.253   4.0552   91.921   4.0060 2.332191 5.700244 
1 1 1   17   11    1 o   67.561   2.7878   67.561   2.7878  ?   ?       ?      ? 
1 1 1   17   11    2 o   67.587   2.0554   68.377   2.8270   66.796   2.9844 1.580711 4.110837 
1 1 1   17   11    3 o  138.050   3.9303  139.143   5.7554  136.957   5.3539 2.186264 7.860553 
1 1 1   17   11    4 o   71.738   2.2109   73.624   3.3557   69.853   2.8793 3.771294 4.421708 
1 1 1   17   11    5 o   38.269   2.0125   39.463   2.8636   37.074   2.8284 2.389374 4.024940 
1 1 1   17   11    6 o   62.755   2.6705   77.239   3.4629   48.272   4.0664 28.96678 5.341086 
1 1 1   17   11    7 o   63.989   2.3072   63.320   3.0668   64.658   3.4478 -1.337284 4.614429 
1 1 1   17   11    8 o   90.254   3.5142   57.949   5.9341  122.560   3.7662 -64.61055 7.028328 
1 1 1   17   11    9 o   44.466   2.9662   48.818   4.7379   40.114   3.5702 8.703575 5.932460 
1 1 1   17   11   10 o   89.493   2.8495   89.349   3.9590   89.638   4.0995 -0.2891388 5.699096 
1 1 1   17   11   11 o   61.520   4.2088   25.540   7.6666   97.501   3.4758 -71.96171 8.417676 
1 1 1   17   11   12 o   61.206   2.9405   74.413   3.4015   48.000   4.7976 26.41322 5.881099 
1 1 1   17   11   13 o   60.784   3.1237   40.801   5.0678   80.766   3.6534 -39.96535 6.247428 
1 1 1   17   11   14 o  127.184   4.4523  135.126   5.9196  119.243   6.6520 15.88333 8.904545 
1 1 1   17   11   15 o   46.765   3.1529   39.501   4.7562   54.029   4.1404 -14.52761 6.305885 
1 1 1   17   11   16 o  109.720   4.1122  107.060   5.6719  112.381   5.9557 -5.321556 8.224399 
1 1 1   17   11   17 o   17.891   4.7933   16.384   6.4964   19.398   7.0497 -3.014128 9.586505 
1 1 1   17   11   18 o   63.863   3.2498   65.661   4.1766   62.065   4.9799 3.595768 6.499550 
1 1 1   17   11   19 o   47.336   4.2820   23.755   7.2797   70.918   4.5108 -47.16238 8.563931 
1 1 1   17   11   20 o   22.340   5.1736   23.166   7.1087   21.513   7.5188 1.652456 10.34725 
1 1 1   17   11   21 o   25.932   4.6299   16.938   6.7803   34.925   6.3066 -17.98666 9.259873 
1 1 1   17   11   22 o   73.440   3.3146   73.972   4.5361   72.908   4.8344 1.064499 6.629268 
1 1 1   17   11   23 o   89.285   5.0610   82.188   8.8522   96.382   4.9086 -14.19344 10.12208 
1 1 1   17   11   24 o   57.647   4.4191   36.955   7.6295   78.339   4.4616 -41.38440 8.838250 
1 1 1   17   11   25 o   52.068   3.9649   62.222   4.3194   41.914   6.6502 20.30805 7.929841 
1 1 1   17   11   26 o   15.661   4.8480   15.669   6.7781   15.652   6.9334 0.1710606E-01 9.696093 
1 1 1   17   11   27 o   51.616   3.8045   51.369   4.9850   51.863   5.7487 -0.4943733 7.609037 
1 1 1   17   11   28 o   25.399   5.5168   29.745   7.6894   21.053   7.9129 8.691772 11.03361 
1 1 1   17   11   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   11   30 o   21.024   8.2563  ?   ?    21.024   8.2563      ?      ? 
1 1 1   17   11   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   12    0 o   22.161   2.2860   15.145   3.9653   29.176   2.2760 -14.03032 4.572047 
1 1 1   17   12    1 o   43.157   3.1058   18.017   5.7130   68.296   2.4381 -50.27887 6.211534 
1 1 1   17   12    2 o   80.150   2.3863   81.037   3.1886   79.262   3.5512 1.774422 4.772676 
1 1 1   17   12    3 o   54.036   1.9082   52.279   2.7550   55.792   2.6411 -3.512951 3.816460 
1 1 1   17   12    4 o  121.230   4.8235   78.094   7.8813  164.367   5.5632 -86.27316 9.646972 
1 1 1   17   12    5 f  155.613   4.1213  159.688   5.4746  151.538   6.1619 8.149002 8.242562 
1 1 1   17   12    6 o  135.910   3.9379  127.699   5.6125  144.120   5.5252 -16.42091 7.875728 
1 1 1   17   12    7 o  104.791   3.9474  106.543   6.1137  103.040   4.9952 3.502357 7.894857 
1 1 1   17   12    8 o   62.192   2.5869   58.125   3.1954   66.259   4.0691 -8.133106 5.173822 
1 1 1   17   12    9 o   85.863   3.4153   89.255   5.3236   82.471   4.2796 6.783989 6.830521 
1 1 1   17   12   10 o  185.183   5.4920  159.161   8.3685  211.206   7.1145 -52.04402 10.98400 
1 1 1   17   12   11 o   79.562   2.6567   81.058   3.5639   78.067   3.9409 2.990685 5.313420 
1 1 1   17   12   12 o   59.193   3.4828   36.518   5.9825   81.868   3.5678 -45.34970 6.965615 
1 1 1   17   12   13 o  186.736   5.7506  190.349   7.9309  183.123   8.3292 7.225769 11.50112 
1 1 1   17   12   14 o   83.620   5.8843   31.468   10.271  135.771   5.7443 -104.3033 11.76858 
1 1 1   17   12   15 o   69.805   2.9627   70.756   3.8087   68.855   4.5391 1.900780 5.925321 
1 1 1   17   12   16 o   47.830   3.0371   49.598   3.8914   46.062   4.6641 3.536110 6.074244 
1 1 1   17   12   17 o   67.681   4.4677   38.228   7.3348   97.134   5.1033 -58.90586 8.935492 
1 1 1   17   12   18 o   62.542   3.5560   63.820   4.4345   61.265   5.5602 2.554981 7.111991 
1 1 1   17   12   19 o   22.454   4.9919   16.455   6.6036   28.452   7.4880 -11.99635 9.983848 
1 1 1   17   12   20 f   50.282   3.9608   43.672   5.5031   56.892   5.6982 -13.22025 7.921681 
1 1 1   17   12   21 o   82.789   3.1601   81.037   5.2479   84.541   3.5220 -3.504005 6.320201 
1 1 1   17   12   22 o   21.998   5.5489   14.174   6.3349   29.823   9.1121 -15.64830 11.09778 
1 1 1   17   12   23 o   36.079   4.5008   28.622   7.0199   43.536   5.6347 -14.91418 9.001582 
1 1 1   17   12   24 o   41.740   4.1507   41.666   5.7683   41.815   5.9700 -0.1482391 8.301425 
1 1 1   17   12   25 o   17.103   5.0257   18.511   7.3237   15.695   6.8844 2.815516 10.05141 
1 1 1   17   12   26 o   40.536   4.5365   31.044   6.9986   50.027   5.7741 -18.98318 9.073085 
1 1 1   17   12   27 o   38.281   4.5966   37.057   6.7744   39.505   6.2148 -2.448338 9.193224 
1 1 1   17   12   28 o   19.060   5.1058   15.382   6.6203   22.738   7.7750 -7.355914 10.21167 
1 1 1   17   12   29 o   19.454   5.5467   20.506   7.9491   18.403   7.7380 2.102808 11.09348 
1 1 1   17   12   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   12   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13    0 o  141.034   4.1180  133.867   6.4735  148.202   5.0918 -14.33542 8.236080 
1 1 1   17   13    1 o   26.073   2.1011   23.027   3.4049   29.120   2.4626 -6.093067 4.202121 
1 1 1   17   13    2 o  108.224   3.2433  116.624   4.0335   99.823   5.0801 16.80147 6.486688 
1 1 1   17   13    3 o   42.854   3.1512   17.929   5.8501   67.778   2.3445 -49.84890 6.302410 
1 1 1   17   13    4 o   14.961   3.2553   12.488   4.6573   17.433   4.5495 -4.945451 6.510669 
1 1 1   17   13    5 o   80.183   2.5704   80.730   3.6690   79.636   3.6010 1.093910 5.140896 
1 1 1   17   13    6 o  100.869   4.0289  106.481   6.9167   95.257   4.1339 11.22426 8.057851 
1 1 1   17   13    7 o   86.200   3.1416   60.677   5.1681  111.723   3.5734 -51.04603 6.283187 
1 1 1   17   13    8 o  104.208   3.0579  103.541   4.1595  104.876   4.4835 -1.335617 6.115839 
1 1 1   17   13    9 o   61.624   2.7974   76.776   3.0163   46.473   4.7121 30.30328 5.594812 
1 1 1   17   13   10 o   82.452   5.3737   35.698   9.6028  129.206   4.8261 -93.50775 10.74734 
1 1 1   17   13   11 o  131.634   3.7927  120.650   5.6851  142.618   5.0216 -21.96835 7.585311 
1 1 1   17   13   12 o  159.214   4.4577  159.354   6.1447  159.075   6.4598 0.2790680 8.915478 
1 1 1   17   13   13 o  102.571   7.2051   32.011   12.352  173.131   7.4225 -141.1194 14.41024 
1 1 1   17   13   14 o   68.247   3.3851   58.033   4.7472   78.460   4.8270 -20.42629 6.770202 
1 1 1   17   13   15 o   55.947   3.0359   53.464   4.3026   58.431   4.2843 -4.966755 6.071844 
1 1 1   17   13   16 o   76.047   2.8253   75.263   4.4608   76.830   3.4684 -1.567314 5.650527 
1 1 1   17   13   17 o   27.160   4.2223   13.942   6.0978   40.379   5.8418 -26.43635 8.444561 
1 1 1   17   13   18 o   35.171   4.2430   33.110   6.0447   37.233   5.9559 -4.122841 8.485935 
1 1 1   17   13   19 o   56.620   2.8249   57.661   4.4099   55.579   3.5316 2.081902 5.649735 
1 1 1   17   13   20 f   54.875   4.7626   20.945   8.0191   88.805   5.1404 -67.85967 9.525166 
1 1 1   17   13   21 o   51.067   4.6263   25.619   7.7023   76.515   5.1269 -50.89563 9.252592 
1 1 1   17   13   22 o   70.316   3.2139   70.322   4.1710   70.310   4.8908 0.1200104E-01 6.427854 
1 1 1   17   13   23 o   72.185   3.3147   70.744   4.7029   73.625   4.6724 -2.881325 6.629373 
1 1 1   17   13   24 o   22.930   5.3353   17.558   7.1796   28.301   7.8939 -10.74220 10.67054 
1 1 1   17   13   25 o   28.590   4.7910   19.407   7.3889   37.773   6.1007 -18.36586 9.581969 
1 1 1   17   13   26 o   47.488   3.8905   48.914   5.3049   46.063   5.6922 2.851391 7.780951 
1 1 1   17   13   27 o   22.837   5.1859   15.875   6.8476   29.798   7.7900 -13.92284 10.37174 
1 1 1   17   13   28 o   16.953   5.0490   14.185   6.4322   19.721   7.7842 -5.536033 10.09790 
1 1 1   17   13   29 o   39.707   4.4503   33.163   6.8492   46.251   5.6841 -13.08799 8.900617 
1 1 1   17   13   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   14    0 o   71.064   2.6982   55.535   4.4414   86.593   3.0653 -31.05795 5.396492 
1 1 1   17   14    1 o   13.258   2.8454   10.211   4.3372   16.305   3.6844 -6.094115 5.690875 
1 1 1   17   14    2 o   30.186   2.6505   19.460   4.7446   40.911   2.3643 -21.45103 5.301058 
1 1 1   17   14    3 o   64.617   2.7007   44.951   4.5970   84.282   2.8361 -39.33077 5.401455 
1 1 1   17   14    4 o   46.399   2.4121   30.933   4.1370   61.864   2.4816 -30.93059 4.824219 
1 1 1   17   14    5 o   42.917   2.4103   30.893   4.0162   54.940   2.6660 -24.04664 4.820563 
1 1 1   17   14    6 o   68.613   2.9357   66.570   3.7408   70.656   4.5254 -4.085358 5.871345 
1 1 1   17   14    7 o   87.198   2.8495   83.635   3.7153   90.761   4.3214 -7.125763 5.698978 
1 1 1   17   14    8 o   86.483   3.1868   80.842   3.9673   92.123   4.9883 -11.28107 6.373530 
1 1 1   17   14    9 o  163.510   4.4684  165.608   6.1918  161.412   6.4441 4.195755 8.936724 
1 1 1   17   14   10 o  151.107   4.3460  162.365   5.5131  139.849   6.7198 22.51613 8.691955 
1 1 1   17   14   11 o   15.794   3.9277   12.416   5.1733   19.171   5.9113 -6.754614 7.855383 
1 1 1   17   14   12 o   50.720   3.7579   16.507   6.6906   84.933   3.4238 -68.42622 7.515715 
1 1 1   17   14   13 o   45.094   3.4342   28.296   5.9248   61.892   3.4745 -33.59607 6.868440 
1 1 1   17   14   14 o   47.112   3.2345   43.718   4.5223   50.506   4.6258 -6.787720 6.469066 
1 1 1   17   14   15 o   34.606   4.0964   39.494   4.7982   29.718   6.6407 9.776154 8.192817 
1 1 1   17   14   16 o  106.252   4.0091  109.131   5.0701  103.373   6.2117 5.758575 8.018151 
1 1 1   17   14   17 o   23.579   4.3334   15.088   6.2541   32.070   5.9999 -16.98220 8.666771 
1 1 1   17   14   18 f   33.783   4.2411   18.876   7.0222   48.690   4.7576 -29.81434 8.482116 
1 1 1   17   14   19 o   80.817   3.8872   67.701   5.3809   93.932   5.6113 -26.23110 7.774333 
1 1 1   17   14   20 o  117.882   4.7123  112.202   6.2434  123.562   7.0599 -11.35950 9.424506 
1 1 1   17   14   21 o   66.212   3.7955   69.844   4.7266   62.580   5.9400 7.263939 7.591096 
1 1 1   17   14   22 o   20.323   4.8628   15.807   6.6403   24.839   7.1057 -9.031318 9.725508 
1 1 1   17   14   23 o   26.685   5.1587   21.162   7.6936   32.209   6.8743 -11.04721 10.31736 
1 1 1   17   14   24 o   37.135   4.1653   37.715   5.9749   36.555   5.8052 1.159935 8.330618 
1 1 1   17   14   25 o   57.931   3.4384   62.863   4.2912   52.999   5.3735 9.863144 6.876708 
1 1 1   17   14   26 o   29.247   6.4129   30.724   10.008   27.771   8.0219 2.953402 12.82589 
1 1 1   17   14   27 o   20.279   5.5351   12.484   5.8550   28.074   9.3952 -15.58942 11.07028 
1 1 1   17   14   28 o   47.071   5.1831   28.931   8.5877   65.211   5.8060 -36.27973 10.36625 
1 1 1   17   14   29 o   16.273   5.0013   15.309   6.7181   17.237   7.4107 -1.928832 10.00257 
1 1 1   17   14   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   14   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15    0 o  131.626   3.8016  137.622   5.3040  125.629   5.4475 11.99354 7.603146 
1 1 1   17   15    1 o  158.600   4.3739  166.932   5.8830  150.269   6.4741 16.66290 8.747820 
1 1 1   17   15    2 o   86.798   3.1865   64.603   5.0699  108.992   3.8614 -44.38961 6.372946 
1 1 1   17   15    3 o   58.036   3.9803   26.438   7.2868   89.634   3.2051 -63.19575 7.960535 
1 1 1   17   15    4 o   36.704   2.1318   36.514   3.1727   36.895   2.8482 -0.3811150 4.263660 
1 1 1   17   15    5 f  132.518   3.5880  133.422   5.0415  131.614   5.1066 1.807846 7.175939 
1 1 1   17   15    6 o  105.267   3.2461  105.692   4.2473  104.842   4.9101 0.8501968 6.492236 
1 1 1   17   15    7 o   70.112   2.4955   63.173   3.5649   77.051   3.4929 -13.87872 4.990926 
1 1 1   17   15    8 o   72.476   2.5658   62.500   3.8695   82.453   3.3705 -19.95221 5.131606 
1 1 1   17   15    9 o   42.382   2.8362   32.658   4.5243   52.107   3.4215 -19.44940 5.672345 
1 1 1   17   15   10 o   26.099   3.4791   16.159   5.7354   36.039   3.9399 -19.88023 6.958299 
1 1 1   17   15   11 o   71.690   2.9982   53.695   4.8104   89.684   3.5800 -35.98953 5.996390 
1 1 1   17   15   12 o   48.082   2.6905   46.059   3.7591   50.105   3.8501 -4.045498 5.380940 
1 1 1   17   15   13 o   23.054   4.0442   21.383   5.9003   24.724   5.5325 -3.340082 8.088428 
1 1 1   17   15   14 o   63.115   2.9109   74.908   3.3050   51.322   4.7926 23.58628 5.821701 
1 1 1   17   15   15 o   46.859   2.9354   46.961   3.9395   46.757   4.3528 0.2047348 5.870816 
1 1 1   17   15   16 o   55.891   3.0475   56.972   4.0838   54.810   4.5244 2.162575 6.094946 
1 1 1   17   15   17 o   57.922   3.2530   59.146   4.3980   56.699   4.7942 2.446640 6.505918 
1 1 1   17   15   18 o   53.491   3.6177   51.461   4.9586   55.522   5.2692 -4.060646 7.235453 
1 1 1   17   15   19 o   65.202   5.4190   21.121   8.6056  109.283   6.5884 -88.16208 10.83807 
1 1 1   17   15   20 o   50.807   4.8800   22.738   7.6756   78.876   6.0283 -56.13806 9.759913 
1 1 1   17   15   21 o   16.100   4.4136   10.945   5.2860   21.254   7.0694 -10.30904 8.827115 
1 1 1   17   15   22 o   33.274   4.5729   34.306   6.3290   32.241   6.6024 2.064240 9.145881 
1 1 1   17   15   23 o   78.839   3.5241   82.020   5.0199   75.658   4.9475 6.361534 7.048169 
1 1 1   17   15   24 o   89.585   3.6441   93.295   5.1133   85.874   5.1934 7.420792 7.288156 
1 1 1   17   15   25 o   22.483   4.8243   14.963   6.6552   30.004   6.9860 -15.04108 9.648658 
1 1 1   17   15   26 o   21.651   5.0583   17.000   7.1843   26.301   7.1225 -9.301785 10.11652 
1 1 1   17   15   27 o   19.322   5.2949   14.871   6.7235   23.772   8.1815 -8.900224 10.58973 
1 1 1   17   15   28 o   31.752   5.0620   28.831   7.6111   34.673   6.6760 -5.841471 10.12408 
1 1 1   17   15   29 o   31.793   5.6096   35.052   7.1322   28.535   8.6603 6.516911 11.21918 
1 1 1   17   15   30 o   16.886   5.0859   17.746   7.2898   16.027   7.0939 1.718912 10.17172 
1 1 1   17   15   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16    0 o  103.427   2.8439  112.880   3.8654   93.975   4.1724 18.90496 5.687740 
1 1 1   17   16    1 o   67.912   1.9180   66.936   2.3361   68.889   3.0427 -1.953018 3.836008 
1 1 1   17   16    2 o   46.867   1.8497   52.505   2.4000   41.229   2.8152 11.27539 3.699339 
1 1 1   17   16    3 o   88.046   2.7322   83.504   3.8695   92.587   3.8584 -9.082848 5.464448 
1 1 1   17   16    4 o   14.798   3.4756   13.288   5.0241   16.308   4.8040 -3.019647 6.951196 
1 1 1   17   16    5 o   38.411   2.2951   39.011   3.4645   37.812   3.0112 1.198929 4.590218 
1 1 1   17   16    6 o   39.842   2.3443   44.155   2.9886   35.529   3.6127 8.626297 4.688616 
1 1 1   17   16    7 o   64.865   3.4192   36.536   5.9790   93.194   3.3187 -56.65788 6.838313 
1 1 1   17   16    8 o   54.238   3.9810   18.220   7.1781   90.256   3.4450 -72.03580 7.961994 
1 1 1   17   16    9 o   92.239   2.8880   93.338   4.0593   91.140   4.1091 2.198532 5.776014 
1 1 1   17   16   10 o   71.150   2.4675   73.372   3.3881   68.928   3.5883 4.444084 4.935065 
1 1 1   17   16   11 o   74.810   2.6122   81.549   3.5076   68.070   3.8717 13.47883 5.224313 
1 1 1   17   16   12 o   15.064   4.0427   12.234   5.3283   17.895   6.0814 -5.661235 8.085476 
1 1 1   17   16   13 o   72.449   2.9769   69.096   4.3267   75.801   4.0900 -6.704895 5.953824 
1 1 1   17   16   14 o   59.639   2.7988   55.537   3.8930   63.740   4.0221 -8.203808 5.597534 
1 1 1   17   16   15 f   33.938   3.2614   31.371   4.5644   36.504   4.6597 -5.133389 6.522761 
1 1 1   17   16   16 o   33.096   3.6014   32.692   4.7775   33.499   5.3903 -0.8072090 7.202750 
1 1 1   17   16   17 o   19.302   4.7689   18.350   6.5006   20.254   6.9794 -1.904560 9.537767 
1 1 1   17   16   18 o   14.679   4.2973   12.657   5.6636   16.700   6.4647 -4.042631 8.594678 
1 1 1   17   16   19 o   34.727   3.9508   32.658   5.4359   36.795   5.7346 -4.137161 7.901551 
1 1 1   17   16   20 o   35.096   4.1792   41.327   4.6860   28.865   6.9212 12.46170 8.358327 
1 1 1   17   16   21 o   42.076   3.7922   41.760   5.0665   42.392   5.6439 -0.6322403 7.584408 
1 1 1   17   16   22 f   20.744   5.4040   22.826   8.0801   18.662   7.1781 4.164230 10.80805 
1 1 1   17   16   23 o   38.407   4.2355   16.453   7.1075   60.362   4.6088 -43.90849 8.470960 
1 1 1   17   16   24 o   35.458   4.4424   19.295   7.4411   51.621   4.8549 -32.32589 8.884826 
1 1 1   17   16   25 o   24.550   4.9210   16.081   7.0181   33.019   6.9000 -16.93806 9.841956 
1 1 1   17   16   26 o   21.062   5.0732   14.047   6.4057   28.078   7.8688 -14.03095 10.14646 
1 1 1   17   16   27 o   21.972   5.3635   18.475   7.4301   25.469   7.7371 -6.994383 10.72697 
1 1 1   17   16   28 o   19.340   5.4027   17.655   7.3912   21.025   7.8820 -3.370375 10.80535 
1 1 1   17   16   29 o   31.155   5.5674   38.252   6.8617   24.058   8.7692 14.19450 11.13472 
1 1 1   17   16   30 o   21.452   5.1082   29.129   7.9780   13.775   6.3818 15.35446 10.21641 
1 1 1   17   16   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   17    0 o   83.167   2.4139   84.175   2.5272   82.159   4.1135 2.016296 4.827810 
1 1 1   17   17    1 o   40.892   1.6640   40.947   2.1668   40.836   2.5259 0.1107712 3.327928 
1 1 1   17   17    2 o  101.731   3.3913  107.746   5.8227   95.716   3.4786 12.03016 6.782624 
1 1 1   17   17    3 o  159.243   4.0300  151.122   5.4459  167.365   5.9417 -16.24240 8.059914 
1 1 1   17   17    4 o   23.165   3.9734   27.220   6.6897   19.110   4.2895 8.109766 7.946782 
1 1 1   17   17    5 o   72.790   2.2921   76.309   3.0206   69.271   3.4483 7.038025 4.584161 
1 1 1   17   17    6 o   23.893   3.0107   12.365   5.0881   35.422   3.2201 -23.05722 6.021421 
1 1 1   17   17    7 o   73.904   2.3095   73.104   3.3354   74.704   3.1953 -1.600014 4.618958 
1 1 1   17   17    8 o   54.072   2.3111   47.226   3.5445   60.918   2.9669 -13.69220 4.622276 
1 1 1   17   17    9 o   50.778   3.8064   23.679   7.0741   77.877   2.8130 -54.19878 7.612861 
1 1 1   17   17   10 o  126.068   5.0047  127.499   8.3942  124.636   5.4522 2.862320 10.00948 
1 1 1   17   17   11 o   67.804   2.5615   71.300   3.3874   64.307   3.8432 6.992493 5.122926 
1 1 1   17   17   12 o   59.092   2.8089   58.057   3.9122   60.128   4.0317 -2.070503 5.617799 
1 1 1   17   17   13 o  131.438   4.1206  110.845   6.5828  152.030   4.9582 -41.18514 8.241214 
1 1 1   17   17   14 o  103.940   4.9892   68.537   7.5058  139.343   6.5749 -70.80628 9.978360 
1 1 1   17   17   15 o   34.508   3.8435   24.140   6.4154   44.875   4.2348 -20.73510 7.687087 
1 1 1   17   17   16 o   16.144   4.5050   14.699   5.9913   17.588   6.7295 -2.888609 9.010068 
1 1 1   17   17   17 o   31.645   3.9925   15.825   6.2628   47.465   4.9537 -31.63970 7.985087 
1 1 1   17   17   18 o   42.806   4.2053   18.731   7.0642   66.881   4.5645 -48.14984 8.410573 
1 1 1   17   17   19 o   51.126   4.4962   18.275   7.3599   83.977   5.1667 -65.70232 8.992327 
1 1 1   17   17   20 o   19.014   4.4346   11.818   5.4517   26.210   6.9957 -14.39148 8.869148 
1 1 1   17   17   21 o   24.816   4.1123   14.854   6.2123   34.779   5.3899 -19.92466 8.224568 
1 1 1   17   17   22 o   19.030   5.5193   17.634   7.0424   20.426   8.5004 -2.791676 11.03869 
1 1 1   17   17   23 o   20.141   4.9597   13.405   6.1446   26.877   7.7872 -13.47186 9.919451 
1 1 1   17   17   24 o   21.145   4.7438   14.607   6.5528   27.683   6.8611 -13.07638 9.487612 
1 1 1   17   17   25 o   22.680   5.0786   18.770   7.4773   26.591   6.8745 -7.820532 10.15725 
1 1 1   17   17   26 o   33.752   4.9908   21.494   8.1550   46.009   5.7558 -24.51511 9.981641 
1 1 1   17   17   27 o   28.129   5.4214   28.416   7.3794   27.842   7.9443 0.5745010 10.84285 
1 1 1   17   17   28 o   14.493   4.6219   13.752   6.3966   15.234   6.6733 -1.482325 9.243844 
1 1 1   17   17   29 o   18.240   5.1527   20.173   7.5313   16.307   7.0342 3.866131 10.30537 
1 1 1   17   17   30 o   18.288   5.2699   20.338   7.8150   16.238   7.0722 4.100447 10.53988 
1 1 1   17   17   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   18    0 o   58.461   2.3173   48.946   2.8205   67.975   3.6776 -19.02889 4.634604 
1 1 1   17   18    1 o   59.713   1.9485   62.380   2.3342   57.045   3.1207 5.335117 3.897083 
1 1 1   17   18    2 o   96.675   2.6392  103.128   3.2646   90.222   4.1479 12.90600 5.278494 
1 1 1   17   18    3 o  146.095   4.8784  148.387   8.4994  143.803   4.7913 4.584198 9.756801 
1 1 1   17   18    4 o   68.541   2.1446   71.349   2.6587   65.734   3.3659 5.614296 4.289244 
1 1 1   17   18    5 o   60.074   2.1215   61.707   3.0403   58.441   2.9597 3.266090 4.242983 
1 1 1   17   18    6 o   13.558   3.9618   13.860   5.3938   13.256   5.8043 0.6043797 7.923601 
1 1 1   17   18    7 o   40.915   3.2313   41.544   5.5622   40.285   3.2906 1.258518 6.462689 
1 1 1   17   18    8 o   97.511   2.9657  105.459   3.7754   89.562   4.5747 15.89716 5.931398 
1 1 1   17   18    9 o   28.490   3.8377   15.998   5.9757   40.982   4.8170 -24.98411 7.675461 
1 1 1   17   18   10 o   67.548   3.4526   75.404   5.6347   59.692   3.9915 15.71152 6.905174 
1 1 1   17   18   11 o   17.901   4.3145   19.049   6.2098   16.752   5.9915 2.297678 8.628965 
1 1 1   17   18   12 o   16.906   4.2673   16.681   6.0859   17.132   5.9834 -0.4511776 8.534538 
1 1 1   17   18   13 o   20.878   3.9022   13.073   5.6608   28.683   5.3725 -15.60990 7.804394 
1 1 1   17   18   14 f   29.555   3.9720   20.083   6.5451   39.027   4.5019 -18.94407 7.943911 
1 1 1   17   18   15 o   52.402   4.4177  ?   ?    52.402   4.4177      ?      ? 
1 1 1   17   18   16 o   77.148   3.4011   77.796   4.2635   76.501   5.3003 1.295486 6.802269 
1 1 1   17   18   17 o   61.311   3.0009   61.741   3.6345   60.881   4.7762 0.8605576 6.001816 
1 1 1   17   18   18 o   94.043   4.1822  100.240   5.1506   87.846   6.5905 12.39437 8.364381 
1 1 1   17   18   19 o  107.078   4.5238   97.852   5.9797  116.305   6.7899 -18.45242 9.047673 
1 1 1   17   18   20 o   42.585   3.7337   34.329   5.4436   50.841   5.1116 -16.51173 7.467377 
1 1 1   17   18   21 o   58.657   3.4686   53.110   4.9019   64.204   4.9089 -11.09431 6.937272 
1 1 1   17   18   22 o   27.903   4.8536   22.696   7.3236   33.111   6.3714 -10.41564 9.707263 
1 1 1   17   18   23 o   17.803   5.0354   16.508   6.7812   19.097   7.4456 -2.589188 10.07077 
1 1 1   17   18   24 o   37.586   4.6268   31.366   7.5731   43.805   5.3176 -12.43837 9.253585 
1 1 1   17   18   25 o   40.135   4.6151   28.605   7.7972   51.666   4.9398 -23.06090 9.230251 
1 1 1   17   18   26 o   17.111   5.1949   18.497   7.6452   15.724   7.0357 2.772718 10.38987 
1 1 1   17   18   27 o   54.355   4.8097   52.123   5.9714   56.587   7.5417 -4.464077 9.619467 
1 1 1   17   18   28 o   30.784   5.4692   30.910   7.8883   30.659   7.5778 0.2507286 10.93837 
1 1 1   17   18   29 o   15.968   4.8592   17.988   7.3179   13.949   6.3951 4.039134 9.718461 
1 1 1   17   18   30 o   24.796   5.9765   22.833   8.8090   26.760   8.0793 -3.927296 11.95292 
1 1 1   17   18   31 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   19    0 o   70.980   2.3680   67.261   2.6406   74.699   3.9315 -7.437874 4.736025 
1 1 1   17   19    1 o  104.950   3.2317  103.153   3.4082  106.747   5.4918 -3.594719 6.463382 
1 1 1   17   19    2 o   56.031   1.9871   55.646   2.7708   56.415   2.8491 -0.7683411 3.974288 
1 1 1   17   19    3 o   9.6119   2.9050   9.6294   4.1230   9.5943   4.0934 0.3509903E-01 5.809926 
1 1 1   17   19    4 o   46.798   1.9816   47.532   2.4158   46.065   3.1417 1.467422 3.963146 
1 1 1   17   19    5 o   40.752   1.8002   39.375   2.3438   42.130   2.7331 -2.755478 3.600435 
1 1 1   17   19    6 f   22.855   3.5101   22.543   5.3356   23.167   4.5622 -0.6240864 7.020118 
1 1 1   17   19    7 o   18.365   4.5604   24.451   7.6898   12.279   4.9048 12.17241 9.120892 
1 1 1   17   19    8 o  158.807   4.1612  156.287   5.8287  161.327   5.9404 -5.040115 8.322374 
1 1 1   17   19    9 o   70.414   5.2044   26.684   9.2575  114.144   4.7584 -87.45987 10.40878 
1 1 1   17   19   10 o   67.068   2.5665   66.474   3.7006   67.662   3.5572 -1.187500 5.133043 
1 1 1   17   19   11 o   33.229   3.3878   28.493   5.4560   37.965   4.0177 -9.471861 6.775698 
1 1 1   17   19   12 o   57.874   4.5503   26.665   8.0814   89.083   4.1848 -62.41848 9.100613 
1 1 1   17   19   13 o   31.404   3.6862   32.762   4.9522   30.046   5.4615 2.716253 7.372431 
1 1 1   17   19   14 o   41.904   3.1286   40.483   4.5881   43.326   4.2546 -2.842690 6.257167 
1 1 1   17   19   15 o   45.599   3.3181   33.435   5.9768   57.763   2.8841 -24.32856 6.636232 
1 1 1   17   19   16 o   37.169   4.0642   19.704   6.9420   54.633   4.2285 -34.92864 8.128486 
1 1 1   17   19   17 o   35.419   4.1160   18.141   6.9411   52.697   4.4259 -34.55562 8.232044 
1 1 1   17   19   18 o   14.926   6.2805   14.926   6.2805  ?   ?       ?      ? 
1 1 1   17   19   19 o   43.882   3.5888   48.111   4.3261   39.653   5.7274 8.458225 7.177622 
1 1 1   17   19   20 o   49.354   3.5161   50.510   4.4836   48.199   5.4175 2.310875 7.032246 
1 1 1   17   19   21 o   18.390   4.7128   12.853   5.8200   23.927   7.4141 -11.07431 9.425572 
1 1 1   17   19   22 o   19.554   4.9488   16.367   6.6843   22.740   7.2994 -6.372408 9.897533 
1 1 1   17   19   23 o   30.416   5.0464   26.729   7.3513   34.103   6.9154 -7.374010 10.09280 
1 1 1   17   19   24 o   27.448   5.4144   26.595   7.3713   28.301   7.9327 -1.706944 10.82882 
1 1 1   17   19   25 o   23.414   5.5719   25.868   8.0156   20.959   7.7418 4.909122 11.14379 
1 1 1   17   19   26 o   37.275   4.7614   29.856   7.8486   44.694   5.3928 -14.83761 9.522763 
1 1 1   17   19   27 o   47.156   4.2706   42.635   6.0205   51.677   6.0585 -9.041889 8.541235 
1 1 1   17   19   28 o   21.336   5.4781   24.970   7.9431   17.702   7.5461 7.267969 10.95612 
1 1 1   17   19   29 o   20.617   5.7740   22.014   8.4411   19.219   7.8805 2.794676 11.54792 
1 1 1   17   19   30 o   16.287   5.1163   17.264   7.4495   15.310   7.0150 1.954096 10.23254 
1 1 1   17   20    0 o   53.338   2.4021   53.338   2.4021  ?   ?       ?      ? 
1 1 1   17   20    1 o   84.237   2.6761   91.926   2.8826   76.547   4.5097 15.37840 5.352285 
1 1 1   17   20    2 o   48.188   1.7091   48.419   2.3446   47.958   2.4873 0.4606743 3.418154 
1 1 1   17   20    3 o   22.398   2.7127   20.189   3.9793   24.607   3.6877 -4.417845 5.425321 
1 1 1   17   20    4 o   32.357   2.0294   30.365   2.8813   34.350   2.8587 -3.984745 4.058809 
1 1 1   17   20    5 o   48.629   1.8972   51.193   2.4231   46.066   2.9199 5.127617 3.794360 
1 1 1   17   20    6 o  131.122   4.2550  145.277   6.9282  116.967   4.9417 28.30948 8.510022 
1 1 1   17   20    7 o  113.330   3.2369  111.647   4.7769  115.013   4.3692 -3.366745 6.473731 
1 1 1   17   20    8 f   37.077   3.2537   25.596   5.6370   48.559   3.2511 -22.96228 6.507304 
1 1 1   17   20    9 o   29.310   3.3295   34.430   3.9317   24.190   5.3744 10.23971 6.659008 
1 1 1   17   20   10 o   57.828   2.8995   43.180   4.6694   72.476   3.4388 -29.29642 5.799058 
1 1 1   17   20   11 o   22.290   5.3562   20.924   7.9968   23.656   7.1280 -2.731375 10.71247 
1 1 1   17   20   12 o   66.838   2.7749   66.139   3.8132   67.537   4.0323 -1.397530 5.549782 
1 1 1   17   20   13 f   67.616   3.2613   48.949   5.2250   86.282   3.9043 -37.33289 6.522549 
1 1 1   17   20   14 o   26.090   3.4312   11.104   5.2509   41.076   4.4180 -29.97108 6.862312 
1 1 1   17   20   15 o   69.264   4.3904   69.264   4.3904  ?   ?       ?      ? 
1 1 1   17   20   16 o  106.390   4.5121  106.819   5.6423  105.961   7.0428 0.8584747 9.024185 
1 1 1   17   20   17 o   70.206   4.1022   48.231   6.2780   92.181   5.2820 -43.94942 8.204451 
1 1 1   17   20   18 o   36.594   4.2543   18.528   6.9737   54.660   4.8747 -36.13233 8.508503 
1 1 1   17   20   19 o   18.842   4.8191   16.671   6.4859   21.012   7.1293 -4.340961 9.638183 
1 1 1   17   20   20 o   44.927   4.2812   50.547   6.6340   39.308   5.4134 11.23843 8.562430 
1 1 1   17   20   21 o   12.720   4.1182   10.794   5.1913   14.646   6.3943 -3.851873 8.236362 
1 1 1   17   20   22 o   33.308   4.7421   31.026   6.6808   35.589   6.7317 -4.563721 9.484153 
1 1 1   17   20   23 o   47.883   3.6165   52.893   4.5889   42.872   5.5908 10.02020 7.232903 
1 1 1   17   20   24 o   50.692   3.7031   51.280   5.1322   50.104   5.3397 1.175343 7.406199 
1 1 1   17   20   25 o   24.224   5.1827   17.983   7.1258   30.465   7.5276 -12.48110 10.36542 
1 1 1   17   20   26 o   47.978   4.9250   33.216   8.5074   62.740   4.9644 -29.52348 9.849905 
1 1 1   17   20   27 o   42.779   4.7689   29.440   7.9171   56.119   5.3186 -26.67906 9.537733 
1 1 1   17   20   28 o   16.166   4.9554   14.691   6.6899   17.641   7.3122 -2.949606 9.910763 
1 1 1   17   20   29 o   17.382   5.2742   15.373   6.7604   19.390   8.0974 -4.017769 10.54849 
1 1 1   17   20   30 o   14.648   4.7397   14.281   6.6197   15.016   6.7852 -0.7340307 9.479406 
1 1 1   17   21    0 o   12.264   4.4403   12.264   4.4403  ?   ?       ?      ? 
1 1 1   17   21    1 o   55.737   2.7599   55.737   2.7599  ?   ?       ?      ? 
1 1 1   17   21    2 o   83.992   3.0452   72.885   3.4906   95.098   4.9909 -22.21231 6.090431 
1 1 1   17   21    3 o   52.661   2.0038   54.519   2.3550   50.804   3.2427 3.715080 4.007647 
1 1 1   17   21    4 o   45.749   1.9729   46.734   2.4708   44.765   3.0763 1.969841 3.945722 
1 1 1   17   21    5 o   39.175   1.9933   36.364   2.8091   41.985   2.8287 -5.621685 3.986567 
1 1 1   17   21    6 o   84.786   2.5250   95.424   2.8718   74.148   4.1539 21.27627 5.049920 
1 1 1   17   21    7 o  126.951   4.5805  128.454   7.8148  125.447   4.7803 3.006508 9.160960 
1 1 1   17   21    8 o   66.418   2.4517   68.532   3.5765   64.303   3.3545 4.229164 4.903471 
1 1 1   17   21    9 o   31.034   3.6451   16.334   6.0110   45.734   4.1249 -29.40040 7.290236 
1 1 1   17   21   10 o   49.502   2.9422   46.400   4.1879   52.604   4.1336 -6.204098 5.884356 
1 1 1   17   21   11 o   19.086   4.0832   14.071   5.9528   24.101   5.5907 -10.02966 8.166440 
1 1 1   17   21   12 o  112.364   5.1989  103.642   8.6206  121.087   5.8138 -17.44526 10.39781 
1 1 1   17   21   13 o   56.532   2.9568   57.319   4.0334   55.744   4.3248 1.575230 5.913682 
1 1 1   17   21   14 o   45.169   4.2662   24.047   7.3525   66.292   4.3292 -42.24517 8.532372 
1 1 1   17   21   15 o   32.468   3.8203   14.834   6.3564   50.103   4.2398 -35.26904 7.640684 
1 1 1   17   21   16 o   41.941   3.4891   42.476   4.8719   41.407   4.9960 1.068859 6.978196 
1 1 1   17   21   17 o   36.637   3.8568   31.630   6.0343   41.645   4.8047 -10.01536 7.713509 
1 1 1   17   21   18 o   24.007   4.6803   17.024   6.6670   30.990   6.5706 -13.96593 9.360664 
1 1 1   17   21   19 o   31.295   4.1018   14.445   6.3575   48.145   5.1847 -33.70034 8.203580 
1 1 1   17   21   20 o   24.441   4.4321   14.497   6.3070   34.385   6.2286 -19.88733 8.864197 
1 1 1   17   21   21 f   43.612   4.6886   41.315   5.5569   45.908   7.5533 -4.592987 9.377219 
1 1 1   17   21   22 o   86.944   3.7208   86.759   4.9336   87.130   5.5711 -0.3704071 7.441616 
1 1 1   17   21   23 o   57.688   3.4630   57.404   4.5049   57.973   5.2608 -0.5684395 6.926055 
1 1 1   17   21   24 o   52.671   3.7808   43.320   5.8111   62.022   4.8384 -18.70189 7.561682 
1 1 1   17   21   25 o   20.614   5.1366   17.650   7.2439   23.577   7.2844 -5.926989 10.27312 
1 1 1   17   21   26 o   14.907   4.6208   13.439   6.1481   16.375   6.8998 -2.936681 9.241529 
1 1 1   17   21   27 o   15.554   4.8305   12.100   5.7649   19.009   7.7524 -6.908748 9.660931 
1 1 1   17   21   28 o   15.763   4.8468   17.152   7.1435   14.374   6.5527 2.778108 9.693701 
1 1 1   17   21   29 o   13.804   4.5074   14.006   6.4414   13.601   6.3066 0.4048882 9.014728 
1 1 1   17   21   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   22    0 o   49.287   2.4819   49.287   2.4819  ?   ?       ?      ? 
1 1 1   17   22    1 o   24.790   3.1465   24.790   3.1465  ?   ?       ?      ? 
1 1 1   17   22    2 o   67.024   2.1407   66.120   2.6391   67.928   3.3713 -1.807281 4.281432 
1 1 1   17   22    3 o   53.870   1.8673   53.028   2.3910   54.712   2.8687 -1.683792 3.734519 
1 1 1   17   22    4 o   29.452   2.4023   24.299   3.5160   34.605   3.2746 -10.30579 4.804668 
1 1 1   17   22    5 o   46.051   2.0427   46.198   2.6527   45.905   3.1071 0.2928810 4.085498 
1 1 1   17   22    6 o   62.808   2.2962   62.087   2.6628   63.529   3.7417 -1.442581 4.592484 
1 1 1   17   22    7 o   21.484   2.9711   19.833   3.8323   23.136   4.5412 -3.303148 5.942200 
1 1 1   17   22    8 o   27.749   2.8828   31.182   3.1693   24.316   4.8163 6.866653 5.765513 
1 1 1   17   22    9 o   63.588   2.4720   58.047   2.8291   69.130   4.0546 -11.08301 4.944005 
1 1 1   17   22   10 o   28.479   4.5779   28.128   8.0119   28.830   4.4314 -0.7023544 9.155759 
1 1 1   17   22   11 o   44.284   2.7898   47.384   4.0754   41.185   3.8109 6.199108 5.579626 
1 1 1   17   22   12 o   33.774   3.6076   15.628   6.3071   51.919   3.5043 -36.29152 7.215226 
1 1 1   17   22   13 o   42.598   3.0612   41.015   4.5901   44.180   4.0515 -3.164883 6.122389 
1 1 1   17   22   14 o   14.310   4.2518   13.184   5.7029   15.435   6.3076 -2.251348 8.503522 
1 1 1   17   22   15 o   23.741   4.0030   12.926   5.8195   34.556   5.4980 -21.63014 8.005917 
1 1 1   17   22   16 o   58.542   3.4100   55.774   4.4582   61.311   5.1611 -5.537113 6.820030 
1 1 1   17   22   17 o   18.150   4.8870   19.235   7.0567   17.066   6.7628 2.169670 9.774096 
1 1 1   17   22   18 o   13.418   4.2220   14.176   6.1593   12.660   5.7761 1.515602 8.443977 
1 1 1   17   22   19 o   23.322   4.2579   14.106   6.0969   32.538   5.9455 -18.43196 8.515896 
1 1 1   17   22   20 o   73.539   4.7693  ?   ?    73.539   4.7693      ?      ? 
1 1 1   17   22   21 o   23.998   5.3262   22.912   7.2808   25.085   7.7758 -2.172859 10.65237 
1 1 1   17   22   22 o   39.365   4.1579   38.607   5.4317   40.123   6.2968 -1.516075 8.315806 
1 1 1   17   22   23 o   20.310   5.1719   14.991   6.5721   25.629   7.9876 -10.63795 10.34378 
1 1 1   17   22   24 o   16.670   4.9255   12.233   5.7828   21.107   7.9750 -8.873734 9.850911 
1 1 1   17   22   25 o   19.647   5.3396   16.426   7.0262   22.868   8.0422 -6.442398 10.67913 
1 1 1   17   22   26 o   21.023   4.9613   13.658   6.3107   28.388   7.6571 -14.73009 9.922530 
1 1 1   17   22   27 o   20.090   5.4794   17.634   7.3788   22.547   8.1025 -4.913713 10.95887 
1 1 1   17   22   28 o   17.983   5.2866   18.249   7.4351   17.718   7.5176 0.5309944 10.57325 
1 1 1   17   22   29 o   14.097   4.6048   12.201   5.8610   15.993   7.1038 -3.791616 9.209504 
1 1 1   17   23    0 o   53.400   2.4415   53.400   2.4415  ?   ?       ?      ? 
1 1 1   17   23    1 o   19.581   4.3137   19.581   4.3137  ?   ?       ?      ? 
1 1 1   17   23    2 o   15.276   4.5421   15.276   4.5421  ?   ?       ?      ? 
1 1 1   17   23    3 o   21.402   3.4010   17.007   4.4476   25.796   5.1463 -8.789270 6.801908 
1 1 1   17   23    4 o   29.044   2.7068   26.193   3.2361   31.895   4.3399 -5.702755 5.413558 
1 1 1   17   23    5 o   28.505   2.4165   27.692   3.2206   29.317   3.6035 -1.624605 4.832935 
1 1 1   17   23    6 o   32.068   2.2967   31.377   3.0426   32.760   3.4413 -1.382748 4.593424 
1 1 1   17   23    7 o   36.400   2.2926   34.202   3.1238   38.597   3.3566 -4.394344 4.585295 
1 1 1   17   23    8 o   38.320   2.4050   37.348   2.9323   39.293   3.8129 -1.944767 4.810060 
1 1 1   17   23    9 o   53.609   2.2213   54.417   2.6043   52.800   3.5992 1.616962 4.442611 
1 1 1   17   23   10 o   11.976   3.6673   12.501   5.3434   11.451   5.0245 1.049485 7.334642 
1 1 1   17   23   11 o   21.496   3.8908   26.400   5.2994   16.593   5.6983 9.807407 7.781661 
1 1 1   17   23   12 o   31.642   3.6900   19.566   6.4568   43.718   3.5740 -24.15207 7.379977 
1 1 1   17   23   13 o   15.532   4.0824   12.157   5.5158   18.906   6.0199 -6.748920 8.164722 
1 1 1   17   23   14 o   18.572   4.4772   15.289   6.3866   21.854   6.2765 -6.564865 8.954462 
1 1 1   17   23   15 o   13.511   4.1394   11.836   5.4614   15.186   6.2219 -3.349074 8.278854 
1 1 1   17   23   16 o   36.278   3.9468   37.329   5.4174   35.226   5.7411 2.102383 7.893555 
1 1 1   17   23   17 f   21.595   4.4601   24.983   6.8550   18.208   5.7078 6.775951 8.920215 
1 1 1   17   23   18 o   19.200   4.7489   12.599   5.8007   25.802   7.5207 -13.20277 9.497859 
1 1 1   17   23   19 o   18.707   4.7946   13.501   6.1148   23.913   7.3866 -10.41165 9.589194 
1 1 1   17   23   20 o   53.648   3.5138   52.874   5.0368   54.422   4.9007 -1.547703 7.027541 
1 1 1   17   23   21 o   19.109   5.5707   17.776   7.0097   20.442   8.6599 -2.665697 11.14133 
1 1 1   17   23   22 o   14.266   4.5364   16.974   7.1479   11.559   5.5878 5.415752 9.072789 
1 1 1   17   23   23 o   36.341   4.5932   19.192   7.5343   53.489   5.2560 -34.29719 9.186450 
1 1 1   17   23   24 o   26.846   4.5825   15.401   6.7877   38.291   6.1582 -22.88923 9.165000 
1 1 1   17   23   25 o   23.054   4.7610   13.734   6.2606   32.374   7.1744 -18.64031 9.521933 
1 1 1   17   23   26 o   23.378   8.2052  ?   ?    23.378   8.2052      ?      ? 
1 1 1   17   23   27 o   23.676   5.5202   27.608   7.4887   19.745   8.1122 7.862112 11.04036 
1 1 1   17   23   28 o   27.778   5.8769   31.504   7.8920   24.051   8.7102 7.452539 11.75372 
1 1 1   17   23   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   24    0 o   11.949   4.5699   11.949   4.5699  ?   ?       ?      ? 
1 1 1   17   24    1 o   31.707   2.7423   31.707   2.7423  ?   ?       ?      ? 
1 1 1   17   24    2 o   22.376   3.6478   22.376   3.6478  ?   ?       ?      ? 
1 1 1   17   24    3 o   13.749   4.7673   13.749   4.7673  ?   ?       ?      ? 
1 1 1   17   24    4 o   72.139   2.2096   70.330   2.7937   73.948   3.4243 -3.618309 4.419293 
1 1 1   17   24    5 o   49.783   2.1649   48.213   2.7230   51.354   3.3663 -3.141460 4.329716 
1 1 1   17   24    6 o   46.115   2.1411   46.217   2.6202   46.014   3.3870 0.2038040 4.282218 
1 1 1   17   24    7 o   50.510   2.5729   47.524   3.0259   53.497   4.1621 -5.972931 5.145787 
1 1 1   17   24    8 f   19.846   3.5275   17.084   5.0274   22.608   4.9497 -5.523476 7.055100 
1 1 1   17   24    9 o   39.981   2.3301   34.138   3.0033   45.825   3.5633 -11.68638 4.660199 
1 1 1   17   24   10 o   74.017   2.4364   72.769   2.8555   75.265   3.9483 -2.496544 4.872718 
1 1 1   17   24   11 o   29.902   2.8322   26.302   3.9541   33.503   4.0559 -7.201014 5.664445 
1 1 1   17   24   12 o   39.219   2.7403   39.513   3.7668   38.926   3.9810 0.5876389 5.480577 
1 1 1   17   24   13 o   49.591   2.9032   48.226   4.0626   50.956   4.1485 -2.730473 5.806437 
1 1 1   17   24   14 o   16.615   4.3783   14.261   6.0445   18.968   6.3359 -4.706556 8.756671 
1 1 1   17   24   15 o   34.013   4.6872   31.814   8.1414   36.212   4.6473 -4.398277 9.374444 
1 1 1   17   24   16 o   13.057   4.2092   12.794   5.9140   13.320   5.9911 -0.5268097 8.418315 
1 1 1   17   24   17 o   49.187   4.0994   30.185   7.0505   68.189   4.1847 -38.00321 8.198874 
1 1 1   17   24   18 o   19.507   5.0325   18.746   7.0849   20.267   7.1491 -1.520514 10.06509 
1 1 1   17   24   19 o   25.211   5.1592   24.760   7.2556   25.662   7.3368 -0.9016762 10.31850 
1 1 1   17   24   20 o   37.007   4.2734   35.179   6.4191   38.834   5.6430 -3.654545 8.546861 
1 1 1   17   24   21 o   19.586   4.8662   14.105   6.3066   25.066   7.4125 -10.96110 9.732311 
1 1 1   17   24   22 o   35.640   4.0138   14.250   6.4970   57.030   4.7149 -42.78013 8.027507 
1 1 1   17   24   23 o   23.043   4.7260   15.023   6.7066   31.062   6.6604 -16.03832 9.451931 
1 1 1   17   24   24 o   15.539   4.8156   13.978   6.3810   17.100   7.2139 -3.121816 9.631109 
1 1 1   17   24   25 o   39.028   4.7527   39.657   6.0624   38.399   7.3212 1.258400 9.505402 
1 1 1   17   24   26 o   17.427   5.1776   15.028   6.6518   19.826   7.9362 -4.798222 10.35520 
1 1 1   17   24   27 o   13.965   4.5554   13.322   6.2528   14.608   6.6264 -1.285389 9.110746 
1 1 1   17   24   28 o   14.559   4.7130   13.729   6.3333   15.390   6.9814 -1.660676 9.426056 
1 1 1   17   25    0 o   38.604   2.7512   38.604   2.7512  ?   ?       ?      ? 
1 1 1   17   25    1 o   31.229   2.9092   31.229   2.9092  ?   ?       ?      ? 
1 1 1   17   25    2 o   17.794   4.6512   17.794   4.6512  ?   ?       ?      ? 
1 1 1   17   25    3 o   21.337   3.8601   21.337   3.8601  ?   ?       ?      ? 
1 1 1   17   25    4 o   32.042   3.0535   32.042   3.0535  ?   ?       ?      ? 
1 1 1   17   25    5 o   17.630   3.5056   18.057   4.7841   17.202   5.1252 0.8552799 7.011123 
1 1 1   17   25    6 o   19.028   3.6338   18.070   4.8972   19.987   5.3699 -1.917622 7.267568 
1 1 1   17   25    7 o   11.506   3.3836   9.8383   4.1911   13.174   5.3132 -3.335417 6.767221 
1 1 1   17   25    8 o   46.507   2.2793   45.290   2.9459   47.725   3.4789 -2.435642 4.558638 
1 1 1   17   25    9 o   42.168   2.4106   41.855   2.8139   42.481   3.9148 -0.6251183 4.821206 
1 1 1   17   25   10 o   35.365   2.7682   36.777   3.0965   33.953   4.5895 2.824036 5.536377 
1 1 1   17   25   11 o   30.189   3.1347   24.789   4.4824   35.588   4.3832 -10.79902 6.269368 
1 1 1   17   25   12 o   39.750   2.4638   38.980   2.7125   40.519   4.1139 -1.538429 4.927668 
1 1 1   17   25   13 f   45.905   2.8591   37.278   3.7152   54.532   4.3468 -17.25318 5.718213 
1 1 1   17   25   14 o   27.629   4.6622   20.368   8.2451   34.890   4.3548 -14.52190 9.324445 
1 1 1   17   25   15 o   21.667   4.7379   24.492   6.9604   18.843   6.4299 5.648922 9.475816 
1 1 1   17   25   16 o   17.724   4.7144   15.582   6.4181   19.866   6.9074 -4.284341 9.428854 
1 1 1   17   25   17 o   22.115   4.5376   15.595   6.5737   28.635   6.2566 -13.03912 9.075150 
1 1 1   17   25   18 o   30.823   4.6522   29.247   7.0670   32.399   6.0520 -3.152164 9.304316 
1 1 1   17   25   19 o   16.677   4.8565   17.307   7.0544   16.048   6.6767 1.258472 9.713013 
1 1 1   17   25   20 o   22.600   4.7698   16.865   7.1116   28.336   6.3583 -11.47081 9.539570 
1 1 1   17   25   21 o   30.122   4.2611   15.804   6.8948   44.439   5.0088 -28.63459 8.522121 
1 1 1   17   25   22 o   51.068   3.8198   55.767   5.3431   46.369   5.4601 9.397865 7.639524 
1 1 1   17   25   23 o   38.079   4.3302   37.770   6.0514   38.389   6.1953 -0.6195679 8.660326 
1 1 1   17   25   24 o   14.692   4.6375   14.717   6.6244   14.668   6.4919 0.4915047E-01 9.275088 
1 1 1   17   25   25 o   17.106   4.9289   13.287   6.2195   20.925   7.6481 -7.637872 9.857811 
1 1 1   17   25   26 o   14.341   4.5450   10.927   5.3821   17.754   7.3253 -6.827421 9.089948 
1 1 1   17   25   27 o   21.113   5.3447   14.814   6.6459   27.412   8.3722 -12.59768 10.68934 
1 1 1   17   26    0 o   25.181   3.5497   25.181   3.5497  ?   ?       ?      ? 
1 1 1   17   26    1 o   23.792   3.8678   23.792   3.8678  ?   ?       ?      ? 
1 1 1   17   26    2 o   36.236   2.8982   36.236   2.8982  ?   ?       ?      ? 
1 1 1   17   26    3 o   33.722   2.5479   33.722   2.5479  ?   ?       ?      ? 
1 1 1   17   26    4 o   22.757   4.1069   22.757   4.1069  ?   ?       ?      ? 
1 1 1   17   26    5 f   11.456   4.5260   11.456   4.5260  ?   ?       ?      ? 
1 1 1   17   26    6 o   17.389   3.5642   20.158   4.5959   14.619   5.4490 5.539490 7.128373 
1 1 1   17   26    7 o   30.227   2.6358   29.007   3.5123   31.446   3.9311 -2.439077 5.271652 
1 1 1   17   26    8 o   59.946   2.2901   58.905   3.0228   60.987   3.4411 -2.082146 4.580246 
1 1 1   17   26    9 o   37.291   2.5843   36.385   3.0228   38.197   4.1926 -1.812172 5.168651 
1 1 1   17   26   10 o   34.939   2.6108   31.941   3.3586   37.936   3.9982 -5.994608 5.221632 
1 1 1   17   26   11 o   11.326   3.4969   10.190   4.5824   12.463   5.2835 -2.272872 6.993800 
1 1 1   17   26   12 o   18.942   3.9528   20.031   5.1320   17.853   6.0134 2.178154 7.905612 
1 1 1   17   26   13 o   44.868   2.5237   45.600   2.9993   44.137   4.0596 1.463699 5.047343 
1 1 1   17   26   14 o   35.664   2.9731   37.971   3.7934   33.357   4.5790 4.613609 5.946213 
1 1 1   17   26   15 o   19.018   4.4157   16.605   6.0087   21.431   6.4722 -4.826014 8.831460 
1 1 1   17   26   16 o   54.611   3.2571   61.723   3.9568   47.500   5.1747 14.22325 6.514135 
1 1 1   17   26   17 o   32.692   4.0933   31.343   6.3477   34.040   5.1698 -2.697102 8.186609 
1 1 1   17   26   18 o   22.412   4.5908   15.181   6.5971   29.644   6.3858 -14.46298 9.181561 
1 1 1   17   26   19 o   21.708   5.0463   17.314   7.1780   26.101   7.0950 -8.786903 10.09269 
1 1 1   17   26   20 o   44.065   3.9371   43.371   5.7789   44.760   5.3486 -1.388844 7.874205 
1 1 1   17   26   21 o   18.752   5.1223   17.687   7.0986   19.817   7.3865 -2.130045 10.24454 
1 1 1   17   26   22 o   18.275   5.0512   19.418   7.3696   17.133   6.9099 2.285063 10.10235 
1 1 1   17   26   23 o   13.806   4.4322   14.634   6.5427   12.978   5.9809 1.655684 8.864479 
1 1 1   17   26   24 o   13.461   4.4097   11.926   5.8288   14.996   6.6187 -3.069429 8.819419 
1 1 1   17   26   25 o   14.111   4.5697   14.607   6.5809   13.616   6.3420 0.9903393 9.139437 
1 1 1   17   26   26 o   14.854   4.6849   16.161   6.9304   13.547   6.3058 2.613750 9.369867 
1 1 1   17   27    0 o   26.250   3.6553   26.250   3.6553  ?   ?       ?      ? 
1 1 1   17   27    1 o   13.166   5.2617   13.166   5.2617  ?   ?       ?      ? 
1 1 1   17   27    2 o   11.969   4.8031   11.969   4.8031  ?   ?       ?      ? 
1 1 1   17   27    3 o   20.500   4.5620   20.500   4.5620  ?   ?       ?      ? 
1 1 1   17   27    4 o   18.329   4.8703   18.329   4.8703  ?   ?       ?      ? 
1 1 1   17   27    5 o   39.270   2.7659   39.270   2.7659  ?   ?       ?      ? 
1 1 1   17   27    6 o   15.400   5.1040   15.400   5.1040  ?   ?       ?      ? 
1 1 1   17   27    7 o   47.727   2.2067   52.108   2.5704   43.346   3.5876 8.761665 4.413375 
1 1 1   17   27    8 o   21.646   3.5778   22.808   4.6192   20.484   5.4649 2.324480 7.155550 
1 1 1   17   27    9 o   22.425   3.6284   20.028   5.1732   24.822   5.0891 -4.793858 7.256797 
1 1 1   17   27   10 o   22.743   3.7015   22.351   4.8640   23.136   5.5808 -0.7848034 7.402975 
1 1 1   17   27   11 o   38.477   2.8621   45.451   3.2644   31.503   4.7021 13.94784 5.724138 
1 1 1   17   27   12 o   32.216   3.0681   32.664   3.8298   31.767   4.7942 0.8971806 6.136111 
1 1 1   17   27   13 o   27.164   3.1820   26.755   3.3316   27.573   5.4222 -0.8177395 6.363962 
1 1 1   17   27   14 o   40.027   3.8509   38.756   4.0374   41.298   6.5587 -2.542248 7.701797 
1 1 1   17   27   15 o   39.670   2.7053   40.271   2.7139   39.069   4.6807 1.201172 5.410600 
1 1 1   17   27   16 o   21.721   4.3518   16.916   5.9867   26.525   6.3176 -9.609449 8.703587 
1 1 1   17   27   17 o   19.557   4.4791   16.018   5.9190   23.096   6.7240 -7.078726 8.958109 
1 1 1   17   27   18 o   16.985   4.8030   19.376   7.3047   14.594   6.2384 4.781862 9.606038 
1 1 1   17   27   19 o   26.292   4.9896   26.097   7.6146   26.486   6.4501 -0.3888607 9.979270 
1 1 1   17   27   20 o   30.354   4.1837   14.375   6.5848   46.333   5.1626 -31.95841 8.367313 
1 1 1   17   27   21 o   35.547   4.1385   16.491   7.0511   54.604   4.3349 -38.11288 8.277011 
1 1 1   17   27   22 o   18.903   5.2034   23.279   8.1629   14.527   6.4553 8.752849 10.40690 
1 1 1   17   27   23 o   16.213   4.9247   19.296   7.7344   13.129   6.0984 6.166533 9.849450 
1 1 1   17   27   24 o   24.226   5.1661   17.722   7.3113   30.730   7.3007 -13.00783 10.33220 
1 1 1   17   27   25 o   17.643   4.9487   12.902   6.1192   22.384   7.7790 -9.481959 9.897380 
1 1 1   17   28    0 o   19.607   4.9596   19.607   4.9596  ?   ?       ?      ? 
1 1 1   17   28    1 o   12.182   4.9826   12.182   4.9826  ?   ?       ?      ? 
1 1 1   17   28    2 o   11.230   4.7539   11.230   4.7539  ?   ?       ?      ? 
1 1 1   17   28    3 o   22.364   4.4572   22.364   4.4572  ?   ?       ?      ? 
1 1 1   17   28    4 o   35.862   3.2765   35.862   3.2765  ?   ?       ?      ? 
1 1 1   17   28    5 o   12.752   4.7033   12.752   4.7033  ?   ?       ?      ? 
1 1 1   17   28    6 o   20.664   5.3938   20.664   5.3938  ?   ?       ?      ? 
1 1 1   17   28    7 o   10.259   4.5993   10.259   4.5993  ?   ?       ?      ? 
1 1 1   17   28    8 o   27.559   3.1938   30.858   3.4174   24.260   5.3965 6.597834 6.387573 
1 1 1   17   28    9 o   28.105   3.2239   34.003   3.4034   22.206   5.4765 11.79764 6.447870 
1 1 1   17   28   10 o   26.715   4.3156   25.935   4.9017   27.495   7.1042 -1.559980 8.631105 
1 1 1   17   28   11 o   14.848   4.0299   14.738   5.6629   14.957   5.7352 -0.2194128 8.059863 
1 1 1   17   28   12 o   18.691   3.9158   17.838   4.7854   19.544   6.1996 -1.706589 7.831663 
1 1 1   17   28   13 o   16.277   4.1608   16.311   5.7224   16.243   6.0417 0.6773758E-01 8.321538 
1 1 1   17   28   14 o   13.846   4.0545   12.727   5.4271   14.965   6.0250 -2.237803 8.108921 
1 1 1   17   28   15 o   13.556   4.1158   13.919   5.8470   13.192   5.7940 0.7275190 8.231519 
1 1 1   17   28   16 o   28.607   3.3419   28.927   3.3252   28.288   5.7979 0.6394997 6.683762 
1 1 1   17   28   17 o   19.794   4.5012   17.426   6.1508   22.163   6.5734 -4.736399 9.002351 
1 1 1   17   28   18 o   16.077   4.4358   13.588   5.7537   18.567   6.7527 -4.978870 8.871502 
1 1 1   17   28   19 o   25.341   4.4525   22.072   6.4106   28.609   6.1808 -6.537611 8.904969 
1 1 1   17   28   20 o   41.509   4.2478   42.120   6.3503   40.898   5.6435 1.222015 8.495634 
1 1 1   17   28   21 o   18.236   5.1190   17.502   7.3043   18.970   7.1738 -1.468702 10.23798 
1 1 1   17   28   22 o   23.040   5.2358   16.942   7.2585   29.137   7.5477 -12.19588 10.47154 
1 1 1   17   28   23 o   29.625   6.0680   27.597   10.079   31.653   6.7600 -4.056578 12.13599 
1 1 1   17   28   24 f   14.706   4.8474   13.350   6.3455   16.062   7.3295 -2.712828 9.694712 
1 1 1   17   29    0 o   31.643   3.4293   31.643   3.4293  ?   ?       ?      ? 
1 1 1   17   29    1 o   28.979   3.7102   28.979   3.7102  ?   ?       ?      ? 
1 1 1   17   29    2 o   13.296   5.0406   13.296   5.0406  ?   ?       ?      ? 
1 1 1   17   29    3 o   11.316   4.8548   11.316   4.8548  ?   ?       ?      ? 
1 1 1   17   29    4 o   15.602   5.2245   15.602   5.2245  ?   ?       ?      ? 
1 1 1   17   29    5 o   12.955   5.1299   12.955   5.1299  ?   ?       ?      ? 
1 1 1   17   29    6 o   23.679   4.6884   23.679   4.6884  ?   ?       ?      ? 
1 1 1   17   29    7 o   28.983   4.8241   28.983   4.8241  ?   ?       ?      ? 
1 1 1   17   29    8 o   41.764   2.8125   42.661   3.7887   40.867   4.1577 1.793839 5.624993 
1 1 1   17   29    9 o   56.878   3.5391   60.240   4.5011   53.516   5.4628 6.723518 7.078269 
1 1 1   17   29   10 o   39.899   2.6097   41.645   3.5154   38.152   3.8581 3.492348 5.219471 
1 1 1   17   29   11 o   17.258   3.9315   16.616   4.9358   17.899   6.1209 -1.282618 7.863023 
1 1 1   17   29   12 o   27.891   3.6063   24.131   5.7845   31.651   4.3084 -7.519991 7.212662 
1 1 1   17   29   13 o   15.919   4.5224   16.316   5.7084   15.522   7.0160 0.7933884 9.044891 
1 1 1   17   29   14 f   27.552   3.0182   24.681   3.9023   30.423   4.6055 -5.742046 6.036474 
1 1 1   17   29   15 o   12.970   3.9593   14.103   5.7671   11.836   5.4264 2.267446 7.918675 
1 1 1   17   29   16 o   33.544   3.2983   31.441   4.7012   35.647   4.6275 -4.205990 6.596603 
1 1 1   17   29   17 o   36.552   2.8068   33.555   3.5162   39.549   4.3760 -5.993080 5.613583 
1 1 1   17   29   18 o   16.693   4.6043   15.350   6.1524   18.037   6.8518 -2.687702 9.208623 
1 1 1   17   29   19 o   13.529   4.0812   10.733   5.0243   16.325   6.4328 -5.591972 8.162380 
1 1 1   17   29   20 o   17.340   4.6173   19.117   6.4692   15.562   6.5899 3.554874 9.234513 
1 1 1   17   29   21 f   24.813   4.8301   25.132   6.2122   24.494   7.3977 0.6386013 9.660105 
1 1 1   17   29   22 f   17.579   5.1224   16.728   7.2331   18.431   7.2553 -1.702827 10.24481 
1 1 1   17   29   23 o   13.777   4.4489   14.779   6.6505   12.775   5.9110 2.004000 8.897717 
1 1 1   17   30    0 f   18.663   5.9096   18.663   5.9096  ?   ?       ?      ? 
1 1 1   17   30    1 o   18.648   5.9763   18.648   5.9763  ?   ?       ?      ? 
1 1 1   17   30    2 o   14.296   5.5992   14.296   5.5992  ?   ?       ?      ? 
1 1 1   17   30    3 o   37.791   2.8978   37.791   2.8978  ?   ?       ?      ? 
1 1 1   17   30    4 o   45.468   3.2645   45.468   3.2645  ?   ?       ?      ? 
1 1 1   17   30    5 o   13.622   5.3596   13.622   5.3596  ?   ?       ?      ? 
1 1 1   17   30    6 o   21.354   5.3225   21.354   5.3225  ?   ?       ?      ? 
1 1 1   17   30    7 o   17.352   5.8162   17.352   5.8162  ?   ?       ?      ? 
1 1 1   17   30    8 o   11.828   5.3223   11.828   5.3223  ?   ?       ?      ? 
1 1 1   17   30    9 o   21.954   5.7319   21.954   5.7319  ?   ?       ?      ? 
1 1 1   17   30   10 o   12.364   3.7424   12.367   5.3448   12.361   5.2398 0.5501747E-02 7.484814 
1 1 1   17   30   11 o   22.765   3.6173   22.102   4.8053   23.427   5.4083 -1.324823 7.234689 
1 1 1   17   30   12 o   13.774   3.9716   14.141   5.6539   13.407   5.5793 0.7338095 7.943231 
1 1 1   17   30   13 o   30.589   3.3314   30.604   4.6546   30.575   4.7672 0.2917862E-01 6.662706 
1 1 1   17   30   14 o   47.994   2.6276   47.647   3.5280   48.341   3.8948 -0.6939926 5.255132 
1 1 1   17   30   15 o   25.361   3.9894   18.745   6.1501   31.976   5.0829 -13.23086 7.978732 
1 1 1   17   30   16 o   32.574   4.0381   32.105   6.1620   33.043   5.2206 -0.9381104 8.076205 
1 1 1   17   30   17 o   35.143   2.9655   37.198   3.0098   33.088   5.1105 4.109615 5.930965 
1 1 1   17   30   18 o   14.966   4.3391   15.483   6.0977   14.448   6.1749 1.035628 8.678169 
1 1 1   17   30   19 o   14.491   4.3892   12.341   5.5368   16.641   6.8120 -4.300591 8.778337 
1 1 1   17   30   20 o   12.987   4.0711   13.785   5.8877   12.189   5.6241 1.596050 8.142160 
1 1 1   17   30   21 o   13.340   4.0989   15.372   6.2182   11.308   5.3421 4.064142 8.197803 
1 1 1   17   31    1 o   14.238   5.3296   14.238   5.3296  ?   ?       ?      ? 
1 1 1   17   31    2 o   11.330   5.0632   11.330   5.0632  ?   ?       ?      ? 
1 1 1   17   31    3 o   16.021   5.8632   16.021   5.8632  ?   ?       ?      ? 
1 1 1   17   31    4 o   21.431   6.0084   21.431   6.0084  ?   ?       ?      ? 
1 1 1   17   31    5 o   18.656   5.4603   18.656   5.4603  ?   ?       ?      ? 
1 1 1   17   31    6 o   20.668   5.5555   20.668   5.5555  ?   ?       ?      ? 
1 1 1   17   31    7 o   12.106   5.1487   12.106   5.1487  ?   ?       ?      ? 
1 1 1   17   31    8 o   17.372   6.6458   17.372   6.6458  ?   ?       ?      ? 
1 1 1   17   31    9 o   23.454   5.9395   23.454   5.9395  ?   ?       ?      ? 
1 1 1   17   31   10 o   18.532   6.1257   18.532   6.1257  ?   ?       ?      ? 
1 1 1   17   31   11 o   15.994   3.9692   15.148   5.3981   16.841   5.8205 -1.692099 7.938402 
1 1 1   17   31   12 o   16.123   4.5028   16.446   6.8776   15.800   5.8138 0.6461592 9.005695 
1 1 1   17   31   13 o   13.501   3.9424   14.523   5.7478   12.479   5.3975 2.044298 7.884796 
1 1 1   17   31   14 o   13.603   4.0108   13.919   5.7628   13.287   5.5799 0.6320419 8.021564 
1 1 1   17   31   15 o   13.124   3.9300   11.083   5.0601   15.165   6.0146 -4.081108 7.859979 
1 1 1   17   31   16 o   17.522   4.4972   12.854   6.1157   22.190   6.5952 -9.336057 8.994350 
1 1 1   17   31   17 o   28.752   3.8787   28.271   4.0873   29.232   6.5934 -0.9606819 7.757485 
1 1 1   17   31   18 o   14.721   4.3667   14.256   5.9426   15.185   6.3997 -0.9297447 8.733315 
1 1 1   17   32    6 f   9.6975   4.2991   9.6975   4.2991  ?   ?       ?      ? 
1 1 1   17   32    7 o   13.033   4.9767   13.033   4.9767  ?   ?       ?      ? 
1 1 1   17   32    8 o   13.113   5.4012   13.113   5.4012  ?   ?       ?      ? 
1 1 1   17   32    9 o   19.117   6.1650   19.117   6.1650  ?   ?       ?      ? 
1 1 1   17   32   10 o   12.097   5.3463   12.097   5.3463  ?   ?       ?      ? 
1 1 1   17   32   11 o   18.611   5.5468   18.611   5.5468  ?   ?       ?      ? 
1 1 1   17   32   12 o   12.944   3.9200   12.933   5.6610   12.955   5.4238 -0.2175426E-01 7.839908 
1 1 1   17   32   13 o   12.811   3.9596   14.364   6.0419   11.257   5.1196 3.106644 7.919273 
1 1 1   17   32   14 o   18.599   4.3455   20.790   6.2434   16.407   6.0460 4.383558 8.690994 
1 1 1   18  -15    0 o   14.795   4.6179   15.295   6.8849   14.295   6.1561 1.000014 9.235787 
1 1 1   18  -15    1 f   17.456   5.3121   12.909   6.1583   22.003   8.6572 -9.094361 10.62413 
1 1 1   18  -15    2 o   13.056   4.2811   11.514   4.9753   14.599   6.9682 -3.085528 8.562139 
1 1 1   18  -14    0 o   29.541   5.9272   26.716   8.0707   32.365   8.6829 -5.648399 11.85446 
1 1 1   18  -14    1 o   23.961   5.0483   23.826   5.1429   24.096   8.6886 -0.2696247 10.09657 
1 1 1   18  -14    2 o   20.748   5.1854   24.908   8.0097   16.588   6.5876 8.320501 10.37071 
1 1 1   18  -14    3 o   23.009   5.2868   24.150   8.0433   21.868   6.8635 2.281805 10.57363 
1 1 1   18  -14    4 o   38.774   5.1387   41.848   4.5275   35.700   9.2263 6.148350 10.27735 
1 1 1   18  -14    5 o   25.409   5.4408   24.679   5.4147   26.138   9.4387 -1.459751 10.88154 
1 1 1   18  -14    6 o   16.675   4.9674   17.881   7.2344   15.470   6.8091 2.411706 9.934800 
1 1 1   18  -13    0 o   23.555   5.7034   24.054   7.6528   23.056   8.4586 0.9977074 11.40672 
1 1 1   18  -13    1 o   14.411   4.0053   15.879   5.5855   12.944   5.7422 2.935153 8.010624 
1 1 1   18  -13    2 o   35.232   4.6624   43.511   5.8462   26.953   7.2645 16.55834 9.324763 
1 1 1   18  -13    3 f   36.235   4.8068   39.964   3.7398   32.506   8.8564 7.457985 9.613647 
1 1 1   18  -13    4 o   23.012   5.4633   25.597   8.0802   20.427   7.3554 5.170206 10.92660 
1 1 1   18  -13    5 f   21.590   5.3654   20.731   7.8748   22.448   7.2895 -1.717100 10.73075 
1 1 1   18  -13    6 o   15.737   4.7721   16.441   6.9148   15.032   6.5785 1.408779 9.544201 
1 1 1   18  -13    7 f   20.530   5.7612   19.584   7.4141   21.476   8.8202 -1.892124 11.52238 
1 1 1   18  -13    8 o   18.917   5.1947   16.942   7.0869   20.891   7.5971 -3.949120 10.38937 
1 1 1   18  -13    9 o   15.964   4.8835   14.686   6.6129   17.242   7.1877 -2.555417 9.766964 
1 1 1   18  -12    0 f   23.857   5.0230   22.463   7.6699   25.251   6.4879 -2.787680 10.04591 
1 1 1   18  -12    1 o   30.843   5.8231   28.619   7.8486   33.066   8.6043 -4.447672 11.64625 
1 1 1   18  -12    2 o   27.089   4.9638   24.397   4.8214   29.781   8.6783 -5.383558 9.927678 
1 1 1   18  -12    3 o   48.833   3.6981   48.553   5.8336   49.113   4.5467 -0.5605431 7.396189 
1 1 1   18  -12    4 o   22.075   5.2147   25.749   7.8319   18.401   6.8874 7.347809 10.42948 
1 1 1   18  -12    5 o   30.398   4.8786   31.850   4.0224   28.945   8.8894 2.905706 9.757121 
1 1 1   18  -12    6 o   16.020   4.4237   15.033   5.6963   17.008   6.7696 -1.975268 8.847389 
1 1 1   18  -12    7 o   16.280   4.7857   15.716   6.7881   16.844   6.7478 -1.127884 9.571357 
1 1 1   18  -12    8 o   14.142   4.5072   15.299   6.7248   12.985   6.0030 2.313551 9.014422 
1 1 1   18  -12    9 o   17.944   5.4709   14.105   6.4351   21.782   8.8495 -7.676658 10.94184 
1 1 1   18  -12   10 o   16.296   5.0077   17.054   7.2717   15.538   6.8870 1.516233 10.01538 
1 1 1   18  -12   11 o   19.877   5.0809   15.174   5.9859   24.579   8.2117 -9.405250 10.16177 
1 1 1   18  -11    0 o   18.718   4.8412   16.269   5.2990   21.168   8.1036 -4.899136 9.682340 
1 1 1   18  -11    1 o   43.930   3.8135   40.685   6.2447   47.175   4.3789 -6.490009 7.626969 
1 1 1   18  -11    2 o   42.365   3.7167   41.480   6.1425   43.251   4.1861 -1.771046 7.433300 
1 1 1   18  -11    3 o   29.905   5.6474   30.276   7.3875   29.534   8.5439 0.7417641 11.29481 
1 1 1   18  -11    4 o   15.343   4.2070   11.277   4.9981   19.410   6.7687 -8.132823 8.414067 
1 1 1   18  -11    5 o   24.619   5.1600   22.901   7.9611   26.337   6.5667 -3.436506 10.31993 
1 1 1   18  -11    6 o   14.205   4.4144   13.509   6.1644   14.900   6.3203 -1.391416 8.828716 
1 1 1   18  -11    7 o   21.337   5.8041   19.860   7.4968   22.815   8.8629 -2.955837 11.60828 
1 1 1   18  -11    8 o   13.742   4.1522   13.671   5.5950   13.814   6.1368 -0.1428986 8.304453 
1 1 1   18  -11    9 o   12.092   3.9353   11.130   5.0773   13.055   6.0138 -1.924987 7.870504 
1 1 1   18  -11   10 o   13.553   4.2355   13.731   5.8116   13.374   6.1631 0.3567495 8.471045 
1 1 1   18  -11   11 o   27.130   6.3513   27.438   8.1169   26.822   9.7710 0.6158981 12.70259 
1 1 1   18  -11   12 o   13.896   4.6221   13.052   6.2625   14.739   6.7998 -1.686831 9.244245 
1 1 1   18  -11   13 o   34.321   5.6677   39.606   7.1072   29.036   8.8306 10.56910 11.33540 
1 1 1   18  -10    0 o   13.248   4.0733   11.722   5.4453   14.774   6.0594 -3.051112 8.146659 
1 1 1   18  -10    1 o   48.855   2.8075   49.872   3.2551   47.838   4.5753 2.033566 5.615061 
1 1 1   18  -10    2 o   27.602   4.3832   25.857   7.3856   29.346   4.7227 -3.489136 8.766474 
1 1 1   18  -10    3 o   27.271   3.4647   27.070   4.2845   27.472   5.4461 -0.4017925 6.929405 
1 1 1   18  -10    4 o   25.256   5.8043   22.941   7.7436   27.571   8.6484 -4.630026 11.60855 
1 1 1   18  -10    5 o   17.327   4.2831   18.084   5.6757   16.570   6.4160 1.513582 8.566194 
1 1 1   18  -10    6 o   30.594   5.1106   32.664   7.5685   28.524   6.8697 4.139572 10.22126 
1 1 1   18  -10    7 o   24.975   4.6175   34.668   6.4775   15.282   6.5823 19.38588 9.234969 
1 1 1   18  -10    8 o   41.735   5.0054   42.309   5.4917   41.161   8.3701 1.148132 10.01087 
1 1 1   18  -10    9 o   24.959   5.3402   29.122   7.6246   20.795   7.4791 8.326946 10.68044 
1 1 1   18  -10   10 o   18.356   5.1090   21.980   7.8352   14.731   6.5587 7.248770 10.21795 
1 1 1   18  -10   11 o   17.022   5.1570   17.724   7.4545   16.320   7.1280 1.403458 10.31395 
1 1 1   18  -10   12 o   15.503   4.9044   17.580   7.4765   13.426   6.3494 4.154013 9.808878 
1 1 1   18  -10   13 o   14.868   4.8362   13.663   5.9723   16.072   7.6083 -2.408587 9.672357 
1 1 1   18  -10   14 o   20.110   5.7543   19.652   7.9818   20.567   8.2907 -0.9148846 11.50852 
1 1 1   18   -9    0 o   36.215   2.9660   36.939   4.3614   35.490   4.0209 1.448811 5.932074 
1 1 1   18   -9    1 o   32.231   3.6047   35.314   4.7082   29.148   5.4597 6.166477 7.209411 
1 1 1   18   -9    2 o   21.783   3.9178   26.798   4.1521   16.768   6.6451 10.02973 7.835611 
1 1 1   18   -9    3 o   17.688   4.3351   22.654   6.6329   12.721   5.5838 9.932231 8.670251 
1 1 1   18   -9    4 o   34.234   3.3967   42.346   3.2509   26.122   5.9651 16.22374 6.793440 
1 1 1   18   -9    5 o   15.264   4.8534   13.637   6.3865   16.892   7.3098 -3.255290 9.706724 
1 1 1   18   -9    6 o   34.795   3.1581   34.741   3.8598   34.849   4.9997 -0.1079292 6.316277 
1 1 1   18   -9    7 o   21.908   4.7419   24.234   6.1526   19.581   7.2171 4.653383 9.483746 
1 1 1   18   -9    8 o   14.736   4.5709   14.868   6.6687   14.604   6.2532 0.2644844 9.141874 
1 1 1   18   -9    9 o   17.719   4.9853   17.140   7.1917   18.299   6.9059 -1.158674 9.970528 
1 1 1   18   -9   10 o   21.747   5.4493   17.701   7.4621   25.793   7.9434 -8.091784 10.89867 
1 1 1   18   -9   11 o   30.756   4.6148   31.403   4.8022   30.109   7.8820 1.293461 9.229653 
1 1 1   18   -9   12 o   13.910   4.3509   12.953   5.6790   14.868   6.5932 -1.914626 8.701840 
1 1 1   18   -9   13 o   13.497   4.5132   12.529   6.0625   14.466   6.6874 -1.937830 9.026424 
1 1 1   18   -9   14 o   30.463   5.6163   25.403   8.4840   35.524   7.3618 -10.12094 11.23269 
1 1 1   18   -9   15 o   16.900   4.9446   13.514   5.9070   20.285   7.9313 -6.770518 9.889288 
1 1 1   18   -9   16 o   16.056   5.1120   17.921   7.7452   14.190   6.6740 3.731384 10.22402 
1 1 1   18   -8    0 o   77.651   2.7480   79.354   3.5209   75.947   4.2201 3.407158 5.495986 
1 1 1   18   -8    1 o   79.241   3.6494   81.158   5.2173   77.324   5.1043 3.834564 7.298857 
1 1 1   18   -8    2 f   12.605   4.0444   12.578   5.6794   12.631   5.7596 -0.5299568E-01 8.088782 
1 1 1   18   -8    3 o   56.901   2.9770   58.335   4.2761   55.467   4.1432 2.867317 5.954093 
1 1 1   18   -8    4 o   60.192   3.3165   63.974   4.8764   56.411   4.4964 7.563503 6.633007 
1 1 1   18   -8    5 o   44.237   3.2822   46.662   4.4460   41.812   4.8295 4.850410 6.564329 
1 1 1   18   -8    6 o   39.510   3.8152   39.291   6.3191   39.729   4.2768 -0.4374313 7.630355 
1 1 1   18   -8    7 o   12.626   3.9340   11.228   5.0024   14.025   6.0730 -2.796404 7.868005 
1 1 1   18   -8    8 o   22.521   4.5042   23.752   5.6032   21.290   7.0538 2.461672 9.008454 
1 1 1   18   -8    9 o   15.305   4.7167   14.525   5.7800   16.084   7.4552 -1.558732 9.433406 
1 1 1   18   -8   10 o   18.183   4.7019   14.574   5.9346   21.791   7.2945 -7.216945 9.403704 
1 1 1   18   -8   11 o   27.167   4.5106   31.868   4.7794   22.467   7.6512 9.400801 9.021298 
1 1 1   18   -8   12 f   22.347   5.0210   21.239   6.4754   23.455   7.6752 -2.216618 10.04193 
1 1 1   18   -8   13 o   16.979   5.1259   18.635   7.7015   15.323   6.7666 3.311152 10.25180 
1 1 1   18   -8   14 o   15.403   4.9332   17.077   7.5392   13.728   6.3646 3.349072 9.866471 
1 1 1   18   -8   15 o   21.082   4.5931   26.038   5.8967   16.126   7.0438 9.911591 9.186152 
1 1 1   18   -8   16 o   16.752   5.2408   17.688   7.6864   15.816   7.1262 1.871904 10.48161 
1 1 1   18   -8   17 o   13.842   4.4780   12.265   5.5859   15.419   7.0006 -3.153479 8.956071 
1 1 1   18   -7    0 o   49.363   2.8693   47.097   4.0344   51.628   4.0811 -4.531429 5.738613 
1 1 1   18   -7    1 o   49.712   2.7947   50.228   4.1576   49.196   3.7359 1.031193 5.589466 
1 1 1   18   -7    2 o   43.901   3.1527   44.959   4.3247   42.843   4.5885 2.116039 6.305353 
1 1 1   18   -7    3 o   56.410   2.6478   56.415   3.6069   56.406   3.8772 0.9658813E-02 5.295534 
1 1 1   18   -7    4 o   53.566   2.9905   56.856   4.3221   50.276   4.1342 6.580032 5.980976 
1 1 1   18   -7    5 o   25.661   4.3226   26.350   5.2072   24.973   6.9010 1.376451 8.645134 
1 1 1   18   -7    6 o   31.592   3.8400   34.129   5.2768   29.055   5.5802 5.074675 7.680030 
1 1 1   18   -7    7 o   50.081   2.7559   49.235   3.4381   50.927   4.3080 -1.691612 5.511754 
1 1 1   18   -7    8 o   20.017   4.5690   20.209   5.8394   19.824   7.0289 0.3849716 9.138035 
1 1 1   18   -7    9 f   31.659   5.0251   29.433   4.8506   33.885   8.8022 -4.452282 10.05028 
1 1 1   18   -7   10 o   29.413   4.2894   31.721   4.5893   27.106   7.2481 4.615519 8.578872 
1 1 1   18   -7   11 o   22.167   4.7780   23.681   5.8644   20.654   7.5448 3.027439 9.555902 
1 1 1   18   -7   12 o   15.804   4.9079   15.716   7.0429   15.891   6.8373 -0.1756983 9.815873 
1 1 1   18   -7   13 o   27.192   5.3031   34.647   7.4486   19.737   7.5506 14.90976 10.60627 
1 1 1   18   -7   14 o   15.933   4.6875   15.442   6.2466   16.424   6.9907 -0.9822817 9.374959 
1 1 1   18   -7   15 o   16.478   4.8292   14.194   6.1162   18.763   7.4752 -4.569294 9.658484 
1 1 1   18   -7   16 o   19.698   5.5450   21.929   8.3647   17.467   7.2815 4.462214 11.09004 
1 1 1   18   -7   17 f   13.174   4.3435   10.760   5.0730   15.589   7.0518 -4.829175 8.686947 
1 1 1   18   -7   18 o   19.631   5.6293   23.541   8.6381   15.720   7.2207 7.820588 11.25860 
1 1 1   18   -7   19 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   -6    0 o   39.670   2.7228   42.633   4.1338   36.707   3.5447 5.926113 5.445534 
1 1 1   18   -6    1 o   36.820   2.6536   35.063   3.1553   38.578   4.2673 -3.515285 5.307154 
1 1 1   18   -6    2 o   47.356   2.8684   48.566   4.4109   46.145   3.6682 2.421116 5.736868 
1 1 1   18   -6    3 f   56.531   2.8233   57.175   4.2722   55.887   3.6923 1.287315 5.646686 
1 1 1   18   -6    4 o   79.241   4.0723   88.013   5.5425   70.469   5.9680 17.54332 8.144681 
1 1 1   18   -6    5 o   42.979   2.9422   42.635   3.8523   43.324   4.4482 -0.6895103 5.884491 
1 1 1   18   -6    6 o   60.185   3.1053   59.329   4.7226   61.040   4.0333 -1.711197 6.210527 
1 1 1   18   -6    7 o   35.146   3.2241   32.084   4.1817   38.207   4.9085 -6.123398 6.448292 
1 1 1   18   -6    8 o   47.842   2.3376   51.042   3.3119   44.642   3.2999 6.399437 4.675262 
1 1 1   18   -6    9 f   49.555   3.0761   48.252   3.7942   50.859   4.8428 -2.606998 6.152117 
1 1 1   18   -6   10 o   55.821   3.1396   58.583   3.9437   53.059   4.8864 5.524929 6.279240 
1 1 1   18   -6   11 o   25.566   4.8444   24.201   6.2196   26.931   7.4290 -2.729935 9.688809 
1 1 1   18   -6   12 o   27.813   5.4002   27.422   8.1597   28.204   7.0760 -0.7824688 10.80049 
1 1 1   18   -6   13 o   26.873   5.1337   35.831   7.3089   17.915   7.2111 17.91619 10.26742 
1 1 1   18   -6   14 o   34.774   4.4435   34.951   5.4312   34.597   7.0342 0.3537750 8.886916 
1 1 1   18   -6   15 o   18.248   4.8809   17.123   6.5680   19.374   7.2219 -2.250475 9.761889 
1 1 1   18   -6   16 o   25.684   5.7366   23.519   8.5620   27.849   7.6373 -4.330013 11.47326 
1 1 1   18   -6   17 o   13.464   4.3652   10.548   4.9790   16.379   7.1714 -5.831025 8.730403 
1 1 1   18   -6   18 o   23.418   5.8834   19.777   8.1555   27.058   8.4822 -7.281017 11.76687 
1 1 1   18   -6   19 o   13.988   4.3801   12.250   5.5057   15.726   6.8139 -3.476633 8.760213 
1 1 1   18   -6   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   -5    0 o   41.496   2.6752   45.814   3.9743   37.178   3.5821 8.636574 5.350394 
1 1 1   18   -5    1 f   82.577   3.6044   84.546   5.1425   80.608   5.0518 3.938202 7.208766 
1 1 1   18   -5    2 o   68.243   2.9214   68.104   4.3422   68.383   3.9095 -0.2787399 5.842844 
1 1 1   18   -5    3 o   33.711   3.6467   36.031   4.5981   31.391   5.6614 4.640045 7.293418 
1 1 1   18   -5    4 o   57.511   2.8828   58.103   4.2675   56.919   3.8769 1.184025 5.765566 
1 1 1   18   -5    5 o   79.021   3.3522   79.485   5.2155   78.557   4.2128 0.9278259 6.704415 
1 1 1   18   -5    6 o   75.336   4.0453   94.146   5.8658   56.527   5.5724 37.61849 8.090693 
1 1 1   18   -5    7 o   71.318   2.3814   72.182   3.4428   70.453   3.2911 1.729301 4.762771 
1 1 1   18   -5    8 o   80.175   3.5002   82.586   4.0285   77.765   5.7250 4.821213 7.000324 
1 1 1   18   -5    9 o   24.842   4.0122   28.506   4.4494   21.179   6.6779 7.326601 8.024390 
1 1 1   18   -5   10 o   16.610   4.2462   17.921   5.6779   15.299   6.3153 2.622079 8.492440 
1 1 1   18   -5   11 o   19.160   4.8212   17.772   6.3805   20.548   7.2294 -2.776812 9.642391 
1 1 1   18   -5   12 o   20.416   5.7984   19.950   7.7644   20.881   8.6138 -0.9313393 11.59673 
1 1 1   18   -5   13 o   25.349   5.3366   20.164   7.9745   30.533   7.0941 -10.36807 10.67326 
1 1 1   18   -5   14 o   27.832   5.4872   31.815   7.7196   23.848   7.8004 7.966932 10.97442 
1 1 1   18   -5   15 o   17.245   4.7321   15.617   6.1710   18.873   7.1756 -3.256117 9.464191 
1 1 1   18   -5   16 o   22.627   5.7603   23.112   8.3534   22.143   7.9338 0.9688931 11.52062 
1 1 1   18   -5   17 o   31.321   4.9458   31.124   5.7549   31.517   8.0451 -0.3931198 9.891507 
1 1 1   18   -5   18 o   18.639   5.4863   19.539   8.0978   17.739   7.4044 1.800819 10.97268 
1 1 1   18   -5   19 o   33.533   6.0030   38.209   8.0677   28.858   8.8913 9.350227 12.00592 
1 1 1   18   -5   20 o   17.015   4.9640   17.149   6.6800   16.880   7.3446 0.2691879 9.928027 
1 1 1   18   -5   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   -4    0 o   26.521   3.4966   26.140   5.9424   26.903   3.6867 -0.7625904 6.993119 
1 1 1   18   -4    1 o   66.444   2.9127   71.767   4.6217   61.122   3.5461 10.64502 5.825358 
1 1 1   18   -4    2 o   71.925   3.1683   70.086   4.3916   73.764   4.5679 -3.678261 6.336509 
1 1 1   18   -4    3 o   33.702   3.3129   37.280   4.7932   30.124   4.5746 7.155802 6.625815 
1 1 1   18   -4    4 o   60.032   3.3531   67.465   4.6443   52.599   4.8378 14.86569 6.706276 
1 1 1   18   -4    5 f   62.102   3.1651   61.199   4.5541   63.005   4.3968 -1.806473 6.330265 
1 1 1   18   -4    6 o   66.620   3.1767   67.902   4.8374   65.338   4.1188 2.564476 6.353340 
1 1 1   18   -4    7 o   25.546   4.6649   24.513   6.8523   26.580   6.3317 -2.067793 9.329709 
1 1 1   18   -4    8 o   45.026   2.9447   50.486   3.4775   39.565   4.7532 10.92113 5.889427 
1 1 1   18   -4    9 o   46.403   2.6619   41.898   4.3859   50.909   3.0175 -9.010635 5.323709 
1 1 1   18   -4   10 o   46.525   2.9044   46.920   3.9200   46.130   4.2866 0.7901421 5.808733 
1 1 1   18   -4   11 o   29.680   4.0309   24.138   6.1346   35.223   5.2306 -11.08543 8.061801 
1 1 1   18   -4   12 o   20.100   4.4088   11.867   5.3490   28.333   7.0100 -16.46545 8.817690 
1 1 1   18   -4   13 o   20.970   5.3347   22.320   8.0596   19.619   6.9914 2.700994 10.66941 
1 1 1   18   -4   14 o   37.092   4.6599   37.867   7.2539   36.317   5.8513 1.549564 9.319744 
1 1 1   18   -4   15 o   17.641   4.8412   16.056   6.3178   19.227   7.3373 -3.171085 9.682432 
1 1 1   18   -4   16 o   16.821   5.1349   17.572   7.5657   16.070   6.9447 1.501711 10.26981 
1 1 1   18   -4   17 o   19.467   5.0497   19.085   6.5598   19.849   7.6790 -0.7635345 10.09940 
1 1 1   18   -4   18 o   16.653   5.0906   20.734   8.2438   12.571   5.9747 8.163362 10.18123 
1 1 1   18   -4   19 o   13.661   4.4425   11.910   5.4432   15.413   7.0225 -3.502873 8.885039 
1 1 1   18   -4   20 o   15.174   4.7222   13.671   5.8788   16.676   7.3916 -3.005009 9.444346 
1 1 1   18   -4   21 o   17.821   5.4105   16.756   7.5995   18.887   7.7034 -2.131077 10.82102 
1 1 1   18   -4   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   -3    0 o   77.068   2.6478   78.779   3.1613   75.356   4.2484 3.423439 5.295549 
1 1 1   18   -3    1 o   82.252   3.1318   82.898   5.2313   81.607   3.4448 1.290619 6.263631 
1 1 1   18   -3    2 o   55.332   2.8177   55.052   3.9962   55.613   3.9735 -0.5611115 5.635394 
1 1 1   18   -3    3 o   64.805   2.7681   64.574   4.2198   65.035   3.5837 -0.4603271 5.536172 
1 1 1   18   -3    4 o   13.015   3.9752   13.864   6.0629   12.166   5.1430 1.698581 7.950403 
1 1 1   18   -3    5 o   49.468   2.6069   52.512   3.5723   46.424   3.7977 6.088394 5.213818 
1 1 1   18   -3    6 o   31.874   4.2412   25.721   6.7405   38.026   5.1495 -12.30474 8.482442 
1 1 1   18   -3    7 o   23.982   4.0008   19.336   5.8738   28.629   5.4335 -9.293650 8.001530 
1 1 1   18   -3    8 o   47.203   2.7723   46.964   3.8066   47.442   4.0314 -0.4778252 5.544566 
1 1 1   18   -3    9 o   28.792   3.8320   26.930   5.3130   30.655   5.5234 -3.725094 7.663920 
1 1 1   18   -3   10 o   10.374   3.4975   9.3665   4.5622   11.382   5.3023 -2.015091 6.994902 
1 1 1   18   -3   11 o   25.041   4.0463   32.463   4.4418   17.619   6.7647 14.84341 8.092645 
1 1 1   18   -3   12 o   17.255   4.4580   18.551   6.1892   15.958   6.4177 2.592880 8.915906 
1 1 1   18   -3   13 o   16.590   4.9004   16.452   6.0979   16.728   7.6728 -0.2756538 9.800875 
1 1 1   18   -3   14 o   23.493   5.5494   23.197   8.1183   23.789   7.5681 -0.5927677 11.09873 
1 1 1   18   -3   15 o   20.372   4.9292   18.230   6.3048   22.513   7.5787 -4.282459 9.858317 
1 1 1   18   -3   16 o   28.286   5.3921   33.043   7.6503   23.529   7.6009 9.514677 10.78427 
1 1 1   18   -3   17 o   15.344   4.5868   15.002   6.0755   15.686   6.8734 -0.6840277 9.173623 
1 1 1   18   -3   18 o   50.604   4.3484   50.803   6.8386   50.404   5.3730 0.3992119 8.696843 
1 1 1   18   -3   19 o   58.633   3.4042   55.933   4.0286   61.334   5.4887 -5.401356 6.808445 
1 1 1   18   -3   20 o   18.965   4.9125   20.407   6.5716   17.523   7.3037 2.883913 9.824910 
1 1 1   18   -3   21 o   15.288   4.9655   16.461   7.4898   14.116   6.5212 2.344298 9.930920 
1 1 1   18   -3   22 o   16.766   5.3121   18.570   8.0838   14.962   6.8939 3.608171 10.62421 
1 1 1   18   -3   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   -2    0 f  112.058   3.3328  111.081   4.5454  113.034   4.8754 -1.952316 6.665587 
1 1 1   18   -2    1 o  123.815   4.7176  126.836   7.6469  120.793   5.5272 6.043297 9.435254 
1 1 1   18   -2    2 o   19.114   4.4468   14.597   6.0708   23.631   6.4994 -9.034286 8.893669 
1 1 1   18   -2    3 o  123.638   4.5020  123.988   7.1583  123.288   5.4620 0.7002869 9.004089 
1 1 1   18   -2    4 f   76.188   2.9147   76.324   4.2326   76.052   4.0083 0.2715530 5.829366 
1 1 1   18   -2    5 o   37.783   3.2198   42.055   4.7909   33.511   4.3028 8.544506 6.439507 
1 1 1   18   -2    6 o   23.485   4.2828   20.352   5.1657   26.619   6.8328 -6.266617 8.565681 
1 1 1   18   -2    7 o   57.108   3.0816   53.785   4.7627   60.432   3.9118 -6.646927 6.163288 
1 1 1   18   -2    8 o   83.693   3.1808   80.610   4.2360   86.776   4.7462 -6.165161 6.361616 
1 1 1   18   -2    9 f   62.876   2.7778   64.650   3.3398   61.102   4.4395 3.548820 5.555500 
1 1 1   18   -2   10 o   59.423   2.5662   56.815   3.4258   62.032   3.8218 -5.216530 5.132461 
1 1 1   18   -2   11 o   50.721   2.7900   50.785   3.6774   50.657   4.1968 0.1277504 5.580006 
1 1 1   18   -2   12 o   31.847   3.7649   32.583   4.5444   31.111   6.0039 1.472439 7.529879 
1 1 1   18   -2   13 o   24.510   4.6163   26.394   5.5169   22.625   7.4031 3.769213 9.232669 
1 1 1   18   -2   14 o   50.448   3.3433   48.353   4.4672   52.542   4.9754 -4.189365 6.686532 
1 1 1   18   -2   15 o   36.655   4.7522   34.387   7.6869   38.924   5.5896 -4.537067 9.504345 
1 1 1   18   -2   16 o   24.014   5.1485   21.233   6.5177   26.796   7.9717 -5.562668 10.29704 
1 1 1   18   -2   17 o   42.185   4.7964   36.845   8.1397   47.525   5.0759 -10.68008 9.592720 
1 1 1   18   -2   18 o   50.107   4.1617   50.898   6.1652   49.316   5.5920 1.582417 8.323442 
1 1 1   18   -2   19 o   77.234   3.4167   77.912   4.1508   76.556   5.4284 1.355965 6.833462 
1 1 1   18   -2   20 o   40.668   5.7719   45.786   6.9970   35.549   9.1816 10.23695 11.54381 
1 1 1   18   -2   21 o   16.481   5.0528   14.229   6.7973   18.734   7.4780 -4.505420 10.10562 
1 1 1   18   -2   22 o   17.728   5.4717   18.588   8.0354   16.869   7.4290 1.719736 10.94340 
1 1 1   18   -2   23 o   14.967   4.6235   14.964   6.3120   14.970   6.7577 -0.5309105E-02 9.247072 
1 1 1   18   -2   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   -1    0 o   22.493   2.7032   23.085   3.3116   21.901   4.2735 1.183716 5.406427 
1 1 1   18   -1    1 o   75.449   3.1421   74.283   4.3517   76.615   4.5338 -2.331947 6.284298 
1 1 1   18   -1    2 o   50.912   2.1413   50.646   2.8695   51.179   3.1791 -0.5331192 4.282615 
1 1 1   18   -1    3 o   69.890   2.3285   71.008   3.1524   68.771   3.4278 2.237495 4.656938 
1 1 1   18   -1    4 o   86.184   3.1920   93.368   4.3637   79.001   4.6599 14.36762 6.384069 
1 1 1   18   -1    5 o   86.870   3.9127   90.395   5.5752   83.345   5.4911 7.049194 7.825318 
1 1 1   18   -1    6 o   38.456   3.0622   40.896   4.5689   36.016   4.0785 4.880444 6.124474 
1 1 1   18   -1    7 o   35.759   3.2251   35.535   4.9562   35.983   4.1280 -0.4473648 6.450134 
1 1 1   18   -1    8 o   27.014   3.5452   28.430   4.3478   25.598   5.6010 2.831602 7.090486 
1 1 1   18   -1    9 o   54.188   2.6914   50.736   3.7274   57.641   3.8835 -6.905716 5.382898 
1 1 1   18   -1   10 o  100.526   3.9438  100.356   5.5509  100.697   5.6036 -0.3410187 7.887513 
1 1 1   18   -1   11 o   22.096   4.3554   20.845   5.9040   23.346   6.4047 -2.500938 8.710796 
1 1 1   18   -1   12 o   61.336   2.9826   57.727   4.1019   64.945   4.3310 -7.217056 5.965152 
1 1 1   18   -1   13 o   52.087   3.0137   51.260   3.7404   52.913   4.7264 -1.653786 6.027394 
1 1 1   18   -1   14 o   17.559   4.6799   14.383   5.8887   20.735   7.2751 -6.351076 9.359737 
1 1 1   18   -1   15 o   38.940   4.2059   37.704   6.7659   40.176   4.9981 -2.471321 8.411808 
1 1 1   18   -1   16 o   80.992   3.3207   79.532   4.1415   82.452   5.1919 -2.919838 6.641329 
1 1 1   18   -1   17 o   50.904   3.9567   49.255   5.9536   52.553   5.2132 -3.297894 7.913454 
1 1 1   18   -1   18 o   43.088   3.7257   46.412   3.9862   39.763   6.2955 6.649113 7.451416 
1 1 1   18   -1   19 o   25.928   4.9503   24.269   6.3734   27.586   7.5763 -3.316307 9.900581 
1 1 1   18   -1   20 o   41.019   5.5185   49.734   6.2224   32.305   9.1158 17.42937 11.03705 
1 1 1   18   -1   21 o   17.753   5.3576   17.036   7.5487   18.470   7.6047 -1.434223 10.71514 
1 1 1   18   -1   22 o   16.632   4.9040   16.764   6.5811   16.500   7.2724 0.2637253 9.808078 
1 1 1   18   -1   23 o   13.667   4.4387   12.335   5.6573   15.000   6.8413 -2.665351 8.877399 
1 1 1   18   -1   24 o   14.429   4.5980   11.286   5.3405   17.572   7.4864 -6.285910 9.196047 
1 1 1   18    0    0 o   27.474   3.1384   27.064   5.1785   27.884   3.5472 -0.8197479 6.276859 
1 1 1   18    0    1 o   94.174   3.2286  111.252   4.1575   77.096   4.9407 34.15662 6.457169 
1 1 1   18    0    2 o  137.266   4.7398  138.881   7.9257  135.650   5.2007 3.231476 9.479642 
1 1 1   18    0    3 o   68.033   2.7182   69.419   4.4117   66.646   3.1765 2.773178 5.436342 
1 1 1   18    0    4 o   83.916   2.9011   83.963   4.5754   83.869   3.5682 0.9371185E-01 5.802285 
1 1 1   18    0    5 o   61.974   2.8256   63.430   4.4454   60.517   3.4892 2.912529 5.651193 
1 1 1   18    0    6 o   41.863   2.3961   41.074   3.1149   42.653   3.6419 -1.579517 4.792274 
1 1 1   18    0    7 o   83.990   3.3497   84.927   5.2461   83.052   4.1665 1.875137 6.699362 
1 1 1   18    0    8 o   36.976   2.9092   37.663   3.8631   36.289   4.3508 1.374897 5.818302 
1 1 1   18    0    9 o   75.733   2.8775   76.394   3.6284   75.072   4.4670 1.322243 5.754954 
1 1 1   18    0   10 o  103.550   3.4938  101.537   4.3543  105.564   5.4651 -4.027245 6.987625 
1 1 1   18    0   11 o   63.850   2.8624   62.348   3.6588   65.353   4.4030 -3.004810 5.724816 
1 1 1   18    0   12 o   46.929   2.9915   43.543   4.1793   50.315   4.2813 -6.772709 5.982983 
1 1 1   18    0   13 o   34.036   3.7828   35.949   4.2975   32.123   6.2266 3.826092 7.565654 
1 1 1   18    0   14 o   61.229   3.1564   63.894   3.6816   58.563   5.1282 5.330799 6.312869 
1 1 1   18    0   15 o   59.659   3.2065   61.237   4.0988   58.081   4.9322 3.156063 6.413033 
1 1 1   18    0   16 o   48.321   3.9566   46.950   6.0285   49.691   5.1260 -2.740856 7.913241 
1 1 1   18    0   17 o   61.043   4.6821   87.214   4.4926   34.872   8.2161 52.34206 9.364167 
1 1 1   18    0   18 o   25.331   4.7182   30.689   5.4987   19.973   7.6687 10.71617 9.436351 
1 1 1   18    0   19 o   30.242   5.8690   30.600   8.5558   29.883   8.0360 0.7170162 11.73794 
1 1 1   18    0   20 o   44.958   4.8368   41.194   7.3762   48.723   6.2586 -7.529163 9.673603 
1 1 1   18    0   21 o   19.229   5.0496   16.907   6.5974   21.551   7.6465 -4.644329 10.09922 
1 1 1   18    0   22 o   46.803   4.1315   47.869   4.8464   45.737   6.6925 2.132523 8.263003 
1 1 1   18    0   23 o   16.483   4.9470   15.827   6.5447   17.140   7.4201 -1.312294 9.894047 
1 1 1   18    0   24 o   13.492   4.4818   11.167   5.2957   15.818   7.2320 -4.651203 8.963624 
1 1 1   18    0   25 o   15.644   4.8490   14.588   6.2835   16.700   7.3871 -2.111769 9.698013 
1 1 1   18    1    0 o   35.378   3.0502   35.960   4.1635   34.797   4.4588 1.162640 6.100475 
1 1 1   18    1    1 o  124.146   4.5004  127.006   7.4029  121.287   5.1199 5.718895 9.000896 
1 1 1   18    1    2 o  150.532   5.7516  149.076   9.6437  151.989   6.2707 -2.912964 11.50317 
1 1 1   18    1    3 o  100.308   3.8048  100.811   6.1586   99.805   4.4695 1.006317 7.609554 
1 1 1   18    1    4 o  149.136   5.3084  149.186   8.9449  149.085   5.7187 0.1011505 10.61670 
1 1 1   18    1    5 o   78.563   3.4021   79.549   5.0053   77.577   4.6091 1.971512 6.804179 
1 1 1   18    1    6 o   74.485   2.9852   75.982   4.5508   72.988   3.8646 2.993523 5.970354 
1 1 1   18    1    7 o   82.242   3.0685   81.161   3.9064   83.323   4.7330 -2.161850 6.136918 
1 1 1   18    1    8 o   24.243   4.4475   27.202   6.5827   21.284   5.9826 5.917761 8.895097 
1 1 1   18    1    9 f   49.721   2.8878   57.258   3.5163   42.184   4.5818 15.07373 5.775589 
1 1 1   18    1   10 o   46.626   2.9438   47.434   3.9371   45.818   4.3777 1.616432 5.887668 
1 1 1   18    1   11 o  123.164   4.5147  124.079   6.5044  122.250   6.2628 1.829102 9.029375 
1 1 1   18    1   12 o   93.154   3.9237   93.214   5.4986   93.093   5.5990 0.1214523 7.847497 
1 1 1   18    1   13 o   79.777   3.3106   77.410   4.2050   82.143   5.1146 -4.733353 6.621265 
1 1 1   18    1   14 o   63.241   2.9864   64.447   3.8110   62.035   4.5989 2.411758 5.972771 
1 1 1   18    1   15 o   61.010   3.0801   60.557   3.8478   61.463   4.8106 -0.9059601 6.160194 
1 1 1   18    1   16 o   20.950   4.6452   24.387   6.2289   17.514   6.8929 6.873465 9.290409 
1 1 1   18    1   17 o   30.653   4.5847   31.346   5.7688   29.960   7.1274 1.386463 9.169477 
1 1 1   18    1   18 o   34.198   5.1675   35.007   7.7839   33.388   6.7988 1.619667 10.33501 
1 1 1   18    1   19 o   15.834   4.5783   17.216   6.4013   14.453   6.5472 2.763434 9.156553 
1 1 1   18    1   20 f   17.451   4.8123   18.562   6.6083   16.340   6.9974 2.222538 9.624609 
1 1 1   18    1   21 f   19.812   5.2265   16.723   6.5463   22.900   8.1492 -6.177168 10.45296 
1 1 1   18    1   22 o   16.884   4.9050   17.123   6.7266   16.644   7.1405 0.4784393 9.809923 
1 1 1   18    1   23 o   22.235   5.3270   23.103   6.6355   21.368   8.3353 1.735300 10.65394 
1 1 1   18    1   24 o   34.885   5.5743   35.722   5.3795   34.048   9.7648 1.674034 11.14853 
1 1 1   18    1   25 o   22.569   4.9129   27.690   6.3402   17.447   7.5066 10.24287 9.825846 
1 1 1   18    1   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2    0 o  141.285   5.7160  155.135   9.1802  127.435   6.8130 27.70045 11.43207 
1 1 1   18    2    1 o   40.803   2.4340   44.606   3.7288   36.999   3.1293 7.607334 4.867907 
1 1 1   18    2    2 o   61.700   2.6600   60.236   4.3888   63.164   3.0067 -2.927895 5.319946 
1 1 1   18    2    3 o   57.396   2.5481   54.662   3.9769   60.130   3.1867 -5.468533 5.096175 
1 1 1   18    2    4 o  113.633   3.9799  112.442   6.6983  114.824   4.3001 -2.381844 7.959774 
1 1 1   18    2    5 o   62.217   2.1356   62.613   2.9378   61.821   3.1003 0.7923164 4.271147 
1 1 1   18    2    6 o   44.489   3.1762   42.038   4.5169   46.940   4.4665 -4.901768 6.352324 
1 1 1   18    2    7 o   87.380   2.6928   93.561   3.5589   81.200   4.0420 12.36137 5.385522 
1 1 1   18    2    8 o  122.654   4.6522  121.787   7.8758  123.521   4.9542 -1.733391 9.304361 
1 1 1   18    2    9 o   24.800   3.9965   24.836   5.8288   24.764   5.4694 0.7217407E-01 7.993088 
1 1 1   18    2   10 o   82.834   3.1142   85.162   4.2668   80.507   4.5372 4.655258 6.228326 
1 1 1   18    2   11 f   28.268   3.7557   31.487   4.2368   25.048   6.2024 6.439650 7.511365 
1 1 1   18    2   12 o   77.960   3.1639   84.540   3.8196   71.379   5.0451 13.16090 6.327879 
1 1 1   18    2   13 o  111.270   3.9320  111.038   5.1703  111.502   5.9254 -0.4634552 7.863992 
1 1 1   18    2   14 o   44.272   3.1634   37.621   4.6509   50.924   4.2892 -13.30231 6.326739 
1 1 1   18    2   15 f   37.455   3.5288   36.594   4.6469   38.316   5.3119 -1.722088 7.057658 
1 1 1   18    2   16 o   16.657   4.4937   16.361   6.4900   16.952   6.2172 -0.5910320 8.987437 
1 1 1   18    2   17 o   44.061   3.5226   41.035   4.6249   47.088   5.3146 -6.052845 7.045170 
1 1 1   18    2   18 o   31.556   4.6828   35.150   4.7156   27.962   8.0917 7.188190 9.365504 
1 1 1   18    2   19 o   43.108   3.6607   38.118   4.9362   48.097   5.4072 -9.978489 7.321425 
1 1 1   18    2   20 o   22.263   5.1678   24.220   6.6769   20.306   7.8894 3.914305 10.33558 
1 1 1   18    2   21 o   66.424   4.3482   75.198   6.4377   57.649   5.8465 17.54948 8.696321 
1 1 1   18    2   22 o   19.357   5.4493   17.466   7.7011   21.249   7.7118 -3.783520 10.89856 
1 1 1   18    2   23 o   17.490   5.2766   17.024   7.6457   17.955   7.2742 -0.9309998 10.55321 
1 1 1   18    2   24 o   22.177   5.5780   22.582   7.5254   21.771   8.2355 0.8118954 11.15597 
1 1 1   18    2   25 o   16.022   4.8015   17.256   6.8874   14.789   6.6920 2.466822 9.603063 
1 1 1   18    2   26 o   17.244   5.0088   16.469   6.7593   18.019   7.3935 -1.549946 10.01754 
1 1 1   18    2   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    3    0 f  101.053   3.2675   99.983   5.3099  102.123   3.8093 -2.139229 6.534975 
1 1 1   18    3    1 o   55.264   2.6960   63.827   3.9599   46.702   3.6596 17.12489 5.391969 
1 1 1   18    3    2 o   48.046   2.3372   46.634   3.6264   49.459   2.9495 -2.824459 4.674381 
1 1 1   18    3    3 o  121.441   3.9253  122.469   6.3565  120.414   4.6073 2.054695 7.850635 
1 1 1   18    3    4 o   42.723   2.6894   47.532   3.9761   37.914   3.6226 9.617229 5.378880 
1 1 1   18    3    5 o   59.812   3.0024   61.868   4.7196   57.756   3.7125 4.111961 6.004748 
1 1 1   18    3    6 o   49.144   2.2291   49.398   3.0463   48.891   3.2552 0.5075760 4.458261 
1 1 1   18    3    7 o   17.867   3.5432   20.978   4.4691   14.756   5.4995 6.222251 7.086415 
1 1 1   18    3    8 o   29.439   3.9926   32.075   6.2610   26.804   4.9563 5.271196 7.985253 
1 1 1   18    3    9 o   30.155   3.5097   25.316   5.7728   34.994   3.9932 -9.678562 7.019327 
1 1 1   18    3   10 o   87.130   3.7405   98.750   5.3848   75.510   5.1933 23.23987 7.481065 
1 1 1   18    3   11 o   75.461   2.9597   73.836   3.9579   77.086   4.4016 -3.250526 5.919422 
1 1 1   18    3   12 o   79.091   3.0182   77.808   4.1946   80.374   4.3408 -2.565857 6.036301 
1 1 1   18    3   13 o  161.588   5.0525  158.047   8.1300  165.130   6.0014 -7.082901 10.10509 
1 1 1   18    3   14 o   84.102   3.3286   85.341   4.4208   82.864   4.9773 2.476906 6.657108 
1 1 1   18    3   15 o   64.387   3.2873   61.809   4.3874   66.965   4.8966 -5.155964 6.574650 
1 1 1   18    3   16 o   95.180   3.9666   93.938   5.3886   96.422   5.8223 -2.483879 7.933258 
1 1 1   18    3   17 o   26.987   4.7539   27.519   6.0421   26.454   7.3412 1.065592 9.507849 
1 1 1   18    3   18 o   48.574   3.8768   46.917   6.1265   50.232   4.7524 -3.314819 7.753626 
1 1 1   18    3   19 o   27.872   4.1578   15.088   6.2317   40.656   5.5058 -25.56806 8.315557 
1 1 1   18    3   20 o   21.082   5.1074   18.655   6.7446   23.510   7.6716 -4.855026 10.21482 
1 1 1   18    3   21 f   19.251   5.0794   17.484   6.5680   21.018   7.7501 -3.533951 10.15887 
1 1 1   18    3   22 o   31.747   4.2514   16.333   6.6185   47.161   5.3379 -30.82852 8.502747 
1 1 1   18    3   23 o   15.501   4.7276   15.205   6.3661   15.797   6.9910 -0.5916224 9.455233 
1 1 1   18    3   24 o   18.070   5.5090   18.563   8.0307   17.578   7.5434 0.9854565 11.01796 
1 1 1   18    3   25 o   17.504   5.4184   18.243   8.0044   16.765   7.3051 1.478109 10.83673 
1 1 1   18    3   26 o   26.599   5.4548   31.441   6.4679   21.757   8.7854 9.683527 10.90951 
1 1 1   18    3   27 o   15.304   5.0904   12.712   5.8090   17.896   8.3609 -5.184645 10.18079 
1 1 1   18    4    0 o  111.988   3.8958  111.518   5.7356  112.458   5.2737 -0.9403763 7.791601 
1 1 1   18    4    1 o   81.350   2.9382   82.769   4.3450   79.930   3.9563 2.839317 5.876335 
1 1 1   18    4    2 o  125.026   3.8942  120.142   5.0430  129.911   5.9352 -9.769226 7.788350 
1 1 1   18    4    3 o   56.582   2.5773   57.824   4.2069   55.339   2.9785 2.485203 5.154541 
1 1 1   18    4    4 o   50.875   1.9963   52.988   2.5643   48.761   3.0603 4.226906 3.992607 
1 1 1   18    4    5 o   77.199   2.3806   74.888   3.3420   79.511   3.3912 -4.623161 4.761184 
1 1 1   18    4    6 o   78.323   3.2572   84.221   5.3021   72.425   3.7847 11.79523 6.514362 
1 1 1   18    4    7 o   33.213   3.6360   32.137   6.1578   34.288   3.8684 -2.151375 7.272097 
1 1 1   18    4    8 o   74.575   3.0016   75.819   4.8626   73.332   3.5203 2.487541 6.003117 
1 1 1   18    4    9 o   52.343   3.1416   51.888   5.0683   52.799   3.7136 -0.9111862 6.283198 
1 1 1   18    4   10 o  120.669   4.0329  122.799   5.8607  118.539   5.5416 4.259300 8.065751 
1 1 1   18    4   11 o   87.159   3.4067   86.256   4.8798   88.063   4.7549 -1.806602 6.813304 
1 1 1   18    4   12 o   55.168   2.5319   53.125   3.9400   57.211   3.1808 -4.085697 5.063750 
1 1 1   18    4   13 o   13.955   4.0670   14.774   5.7212   13.136   5.7820 1.638022 8.134077 
1 1 1   18    4   14 o   73.996   3.3992   73.234   4.5517   74.757   5.0498 -1.523781 6.798448 
1 1 1   18    4   15 o   75.750   3.4350   77.711   4.4284   73.789   5.2522 3.921837 6.869920 
1 1 1   18    4   16 o   81.888   4.8994   81.888   4.8994  ?   ?       ?      ? 
1 1 1   18    4   17 o  158.510   7.0694  161.475   9.3997  155.544   10.562 5.930588 14.13873 
1 1 1   18    4   18 o   25.354   4.9576   25.326   7.0000   25.381   7.0222 -0.5495644E-01 9.915189 
1 1 1   18    4   19 o   62.817   3.1728   61.199   4.1878   64.435   4.7675 -3.235352 6.345589 
1 1 1   18    4   20 o   63.723   3.7066   79.553   4.1080   47.893   6.1710 31.65943 7.413260 
1 1 1   18    4   21 o   57.370   3.2230   57.102   4.3178   57.637   4.7862 -0.5347214 6.446047 
1 1 1   18    4   22 o   54.212   3.3564   53.339   4.5290   55.085   4.9548 -1.745537 6.712803 
1 1 1   18    4   23 o   38.905   4.1453   45.837   4.4018   31.972   7.0255 13.86492 8.290579 
1 1 1   18    4   24 o   32.518   4.7809   20.270   7.1101   44.767   6.3934 -24.49754 9.561843 
1 1 1   18    4   25 o   19.214   5.2866   15.149   6.5005   23.279   8.3389 -8.129764 10.57323 
1 1 1   18    4   26 o   17.265   5.3671   15.705   7.3667   18.824   7.8073 -3.118689 10.73418 
1 1 1   18    4   27 o   14.452   4.6207   15.155   6.5632   13.748   6.5061 1.407559 9.241494 
1 1 1   18    4   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    5    0 o   37.007   2.1047   40.453   2.8857   33.561   3.0646 6.892380 4.209399 
1 1 1   18    5    1 o   44.813   2.0303   48.034   2.8565   41.591   2.8860 6.442451 4.060625 
1 1 1   18    5    2 o   85.931   2.6637   86.910   3.6343   84.952   3.8953 1.957382 5.327423 
1 1 1   18    5    3 o   35.666   2.0025   37.560   2.4958   33.771   3.1323 3.788784 4.005054 
1 1 1   18    5    4 o   22.291   2.8815   25.643   3.2152   18.939   4.7826 6.703323 5.762929 
1 1 1   18    5    5 o  126.908   4.3963  128.776   7.4389  125.039   4.6875 3.736656 8.792597 
1 1 1   18    5    6 o  128.227   3.8415  116.962   5.9350  139.491   4.8789 -22.52818 7.682934 
1 1 1   18    5    7 o   22.997   3.4577   20.117   5.0362   25.877   4.7392 -5.760157 6.915427 
1 1 1   18    5    8 o   95.081   2.9273   97.157   3.8000   93.005   4.4538 4.152405 5.854628 
1 1 1   18    5    9 o  152.568   4.4254  144.384   6.3845  160.753   6.1297 -16.36938 8.850739 
1 1 1   18    5   10 o   29.995   3.6280   29.612   5.5885   30.378   4.6281 -0.7656078 7.256090 
1 1 1   18    5   11 o   44.779   2.6849   46.150   3.4079   43.408   4.1497 2.741684 5.369717 
1 1 1   18    5   12 o   41.495   3.1278   44.153   4.2009   38.837   4.6352 5.315578 6.255669 
1 1 1   18    5   13 o  101.480   3.7776   99.927   5.2354  103.033   5.4471 -3.106201 7.555163 
1 1 1   18    5   14 o  167.421   6.0942  175.277   8.3985  159.566   8.8330 15.71164 12.18838 
1 1 1   18    5   15 o   88.933   3.4384   90.048   4.5663   87.818   5.1420 2.230614 6.876898 
1 1 1   18    5   16 o   35.876   3.7978   14.793   6.1205   56.960   4.4980 -42.16655 7.595526 
1 1 1   18    5   17 f   65.562   4.6877   27.826   8.0580  103.298   4.7925 -75.47202 9.375498 
1 1 1   18    5   18 o   23.657   4.5263   15.233   6.3023   32.081   6.4986 -16.84854 9.052680 
1 1 1   18    5   19 o   23.574   4.7470   18.329   6.7825   28.819   6.6434 -10.49048 9.494018 
1 1 1   18    5   20 o   20.203   5.0077   21.471   6.7496   18.935   7.3995 2.536097 10.01543 
1 1 1   18    5   21 o   33.274   4.1745   15.709   6.5514   50.839   5.1755 -35.12951 8.349078 
1 1 1   18    5   22 o   34.224   5.6936   37.422   8.0005   31.027   8.1031 6.395758 11.38719 
1 1 1   18    5   23 o   14.188   4.4890   14.333   6.2068   14.043   6.4869 0.2900896 8.977946 
1 1 1   18    5   24 o   33.344   5.1753   32.695   6.1933   33.993   8.2931 -1.297832 10.35052 
1 1 1   18    5   25 o   23.172   5.3557   19.549   7.1241   26.795   7.9989 -7.245838 10.71142 
1 1 1   18    5   26 o   20.959   5.2290   13.727   6.1738   28.191   8.4411 -14.46363 10.45794 
1 1 1   18    5   27 o   30.528   5.7812   34.727   7.0287   26.329   9.1809 8.397873 11.56248 
1 1 1   18    5   28 o   18.318   5.2225   19.455   7.3161   17.181   7.4548 2.274012 10.44503 
1 1 1   18    6    0 o  105.467   3.1765  108.550   4.8675  102.384   4.0827 6.165550 6.352975 
1 1 1   18    6    1 o   72.891   2.4234   77.254   3.5466   68.529   3.3034 8.724777 4.846717 
1 1 1   18    6    2 o  134.635   4.2204  137.583   6.7474  131.688   5.0715 5.895752 8.440842 
1 1 1   18    6    3 o  124.097   4.9567  134.000   8.1018  114.193   5.7128 19.80737 9.913376 
1 1 1   18    6    4 o   61.954   2.0871   61.508   2.8814   62.401   3.0201 -0.8928261 4.174175 
1 1 1   18    6    5 o  122.021   4.3833  123.622   7.3892  120.419   4.7172 3.203270 8.766524 
1 1 1   18    6    6 o  192.389   5.1338  169.439   7.7615  215.338   6.7219 -45.89906 10.26763 
1 1 1   18    6    7 o  118.001   3.3853  105.442   5.3288  130.560   4.1766 -25.11755 6.770556 
1 1 1   18    6    8 o   90.664   3.6372   95.798   6.0126   85.531   4.0945 10.26751 7.274329 
1 1 1   18    6    9 o   35.904   3.1252   37.512   3.3500   34.296   5.2769 3.215656 6.250434 
1 1 1   18    6   10 o  156.832   4.5677  151.103   6.6940  162.561   6.2167 -11.45844 9.135482 
1 1 1   18    6   11 o   96.518   3.4320   98.498   4.8110   94.539   4.8957 3.959160 6.863928 
1 1 1   18    6   12 o   50.007   3.0282   34.004   4.9247   66.011   3.5254 -32.00724 6.056436 
1 1 1   18    6   13 o   92.030   3.6399   92.578   5.0858   91.481   5.2086 1.097748 7.279762 
1 1 1   18    6   14 o   57.878   2.8440   60.627   3.6798   55.128   4.3372 5.499527 5.687922 
1 1 1   18    6   15 o   98.593   4.9986   98.593   4.9986  ?   ?       ?      ? 
1 1 1   18    6   16 o  103.749   4.3924  101.189   5.4353  106.309   6.9015 -5.119408 8.784836 
1 1 1   18    6   17 o   37.290   3.9478   39.230   4.6344   35.349   6.3924 3.881180 7.895612 
1 1 1   18    6   18 o   57.326   3.3993   56.217   3.9719   58.434   5.5178 -2.216740 6.798662 
1 1 1   18    6   19 o   63.958   3.3800   67.716   4.1192   60.199   5.3600 7.517002 6.760028 
1 1 1   18    6   20 o   25.537   5.0867   19.501   6.9358   31.572   7.4425 -12.07134 10.17331 
1 1 1   18    6   21 o   52.118   3.3687   49.981   4.2646   54.256   5.2160 -4.274654 6.737461 
1 1 1   18    6   22 o   32.868   4.9550   26.206   6.6538   39.530   7.3439 -13.32419 9.909936 
1 1 1   18    6   23 o   35.509   4.3394   16.875   6.7654   54.143   5.4360 -37.26785 8.678736 
1 1 1   18    6   24 o   35.887   4.7274   34.992   5.4317   36.782   7.7388 -1.790001 9.454711 
1 1 1   18    6   25 o   20.547   5.1431   23.577   7.0849   17.517   7.4571 6.059925 10.28614 
1 1 1   18    6   26 o   28.270   5.2477   18.981   7.0837   37.559   7.7444 -18.57867 10.49546 
1 1 1   18    6   27 o   43.885   6.5702   54.761   7.5285   33.008   10.770 21.75282 13.14033 
1 1 1   18    6   28 o   16.017   4.9444   15.219   6.6179   16.814   7.3478 -1.595833 9.888716 
1 1 1   18    6   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    7    0 o  144.037   4.2869  141.934   6.4876  146.140   5.6054 -4.206177 8.573782 
1 1 1   18    7    1 o   24.157   2.4634   29.162   2.9220   19.152   3.9667 10.01055 4.926737 
1 1 1   18    7    2 o   43.101   2.1061   47.013   2.6378   39.189   3.2839 7.824230 4.212135 
1 1 1   18    7    3 o   40.681   1.9838   40.993   2.5072   40.369   3.0751 0.6236610 3.967613 
1 1 1   18    7    4 o   92.299   3.4925   95.359   5.8443   89.240   3.8252 6.118576 6.984905 
1 1 1   18    7    5 o   99.884   3.1418   83.412   4.7742  116.355   4.0855 -32.94312 6.283591 
1 1 1   18    7    6 f   11.165   3.5526   9.9843   4.3202   12.346   5.6408 -2.361552 7.105170 
1 1 1   18    7    7 o   52.487   3.1544   28.597   5.5933   76.377   2.9179 -47.78033 6.308720 
1 1 1   18    7    8 o   44.238   2.4452   44.492   3.2916   43.984   3.6169 0.5080643 4.890450 
1 1 1   18    7    9 o  152.650   4.3153  152.600   6.4164  152.700   5.7721 -0.9938049E-01 8.630598 
1 1 1   18    7   10 o   80.614   2.7173   81.754   3.7342   79.474   3.9486 2.280220 5.434679 
1 1 1   18    7   11 o   65.176   3.1334   41.087   5.1428   89.265   3.5813 -48.17829 6.266878 
1 1 1   18    7   12 o   59.879   2.3544   57.160   3.6389   62.598   2.9884 -5.438156 4.708735 
1 1 1   18    7   13 o  147.169   5.2703  146.726   7.5205  147.612   7.3857 -0.8854675 10.54069 
1 1 1   18    7   14 o   90.039   3.3020   88.439   4.3895   91.640   4.9340 -3.200333 6.603913 
1 1 1   18    7   15 f   73.268   3.2655   71.824   4.2230   74.711   4.9819 -2.886765 6.530912 
1 1 1   18    7   16 o   25.037   4.7678   25.163   6.2047   24.912   7.2407 0.2503605 9.535531 
1 1 1   18    7   17 o   41.375   3.5340   43.239   4.3717   39.511   5.5537 3.728016 7.067919 
1 1 1   18    7   18 o   15.745   4.5374   16.407   6.3069   15.083   6.5250 1.323945 9.074858 
1 1 1   18    7   19 o   76.872   3.4034   73.245   4.5745   80.498   5.0406 -7.252350 6.806895 
1 1 1   18    7   20 o   31.897   4.5459   26.342   6.7148   37.451   6.1296 -11.10856 9.091762 
1 1 1   18    7   21 o   16.510   4.8505   14.158   6.0939   18.861   7.5481 -4.702883 9.700973 
1 1 1   18    7   22 o   25.976   5.1775   28.448   6.4504   23.503   8.1004 4.945707 10.35495 
1 1 1   18    7   23 o   18.689   5.0008   20.761   6.9109   16.617   7.2299 4.144054 10.00160 
1 1 1   18    7   24 o   34.872   4.3735   15.746   6.7147   53.997   5.6056 -38.25105 8.746990 
1 1 1   18    7   25 o   30.364   5.2695   32.832   6.3814   27.896   8.3873 4.936140 10.53894 
1 1 1   18    7   26 o   24.663   5.4557   25.417   6.9315   23.908   8.4270 1.509178 10.91146 
1 1 1   18    7   27 o   17.314   5.1579   14.748   6.5268   19.880   7.9885 -5.131914 10.31577 
1 1 1   18    7   28 f   16.224   4.9242   15.735   6.5223   16.714   7.3792 -0.9785805 9.848480 
1 1 1   18    7   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    8    0 o   85.939   2.5204   86.214   3.7784   85.664   3.3368 0.5503693 5.040868 
1 1 1   18    8    1 o   92.129   2.5989   88.570   3.7941   95.688   3.5527 -7.118423 5.197757 
1 1 1   18    8    2 o   31.108   2.0161   32.065   2.4755   30.151   3.1828 1.913637 4.032167 
1 1 1   18    8    3 o   49.880   1.8661   51.693   2.5742   48.068   2.7024 3.625175 3.732233 
1 1 1   18    8    4 o   81.162   2.8592   80.049   3.8636   82.275   4.2158 -2.225739 5.718408 
1 1 1   18    8    5 o   64.120   2.1930   66.957   2.9814   61.283   3.2167 5.674019 4.385910 
1 1 1   18    8    6 o  130.468   3.6161  125.694   5.4295  135.242   4.7775 -9.548218 7.232206 
1 1 1   18    8    7 f   38.327   2.9353   23.718   4.9938   52.935   3.0865 -29.21748 5.870656 
1 1 1   18    8    8 o   72.641   2.5971   72.096   3.6484   73.186   3.6972 -1.090843 5.194255 
1 1 1   18    8    9 o   59.704   3.5215   31.060   6.2174   88.349   3.3088 -57.28912 7.043071 
1 1 1   18    8   10 o   63.685   2.5881   62.287   3.5118   65.084   3.8026 -2.796471 5.176125 
1 1 1   18    8   11 o   15.625   4.1181   14.812   5.6384   16.438   6.0038 -1.625582 8.236298 
1 1 1   18    8   12 o   46.099   2.7317   44.823   3.7753   47.375   3.9490 -2.551495 5.463343 
1 1 1   18    8   13 o   52.328   2.8745   52.977   3.8643   51.680   4.2566 1.297916 5.749041 
1 1 1   18    8   14 o  137.389   5.1292  132.665   6.9710  142.114   7.5259 -9.449234 10.25838 
1 1 1   18    8   15 o   62.668   3.1075   60.490   4.2301   64.845   4.5532 -4.354534 6.214913 
1 1 1   18    8   16 o   39.035   3.6553   42.409   4.7092   35.662   5.5918 6.747166 7.310602 
1 1 1   18    8   17 o   31.502   4.5187   36.857   5.0682   26.146   7.4826 10.71065 9.037495 
1 1 1   18    8   18 o   39.014   4.0155   27.290   6.2835   50.737   5.0015 -23.44645 8.031020 
1 1 1   18    8   19 o   32.690   4.0698   15.353   6.3503   50.027   5.0917 -34.67421 8.139546 
1 1 1   18    8   20 o   17.357   4.8085   16.096   6.3007   18.618   7.2655 -2.522039 9.616951 
1 1 1   18    8   21 o   34.825   4.5722   33.792   5.2282   35.858   7.5023 -2.065395 9.144343 
1 1 1   18    8   22 o   24.627   4.7515   13.768   6.0862   35.486   7.2983 -21.71829 9.503026 
1 1 1   18    8   23 o   20.782   6.0266   21.873   8.4936   19.690   8.5521 2.182457 12.05324 
1 1 1   18    8   24 o   37.031   4.5707   41.875   4.7964   32.188   7.7821 9.686268 9.141434 
1 1 1   18    8   25 o   36.640   5.4038   18.330   7.1741   54.950   8.0830 -36.62019 10.80755 
1 1 1   18    8   26 o   41.867   4.6686   40.050   5.0228   43.683   7.8711 -3.633801 9.337212 
1 1 1   18    8   27 o   33.241   5.3144   25.343   7.2872   41.140   7.7375 -15.79697 10.62884 
1 1 1   18    8   28 o   15.891   5.1189   15.074   7.1912   16.708   7.2871 -1.634188 10.23790 
1 1 1   18    8   29 o   15.309   4.7006   16.716   6.7617   13.902   6.5316 2.814606 9.401226 
1 1 1   18    9    0 o   50.332   1.8905   42.537   2.7248   58.127   2.6214 -15.59010 3.781005 
1 1 1   18    9    1 o   47.236   2.1332   56.488   2.4445   37.984   3.4968 18.50417 4.266492 
1 1 1   18    9    2 o   49.958   2.4143   28.113   4.1857   71.803   2.4072 -43.68970 4.828541 
1 1 1   18    9    3 o  112.607   3.3990  103.142   5.2996  122.072   4.2575 -18.93075 6.797942 
1 1 1   18    9    4 o  103.076   2.7480  100.224   4.0000  105.929   3.7692 -5.704781 5.496051 
1 1 1   18    9    5 o   62.002   2.3854   45.498   3.7224   78.506   2.9839 -33.00813 4.770748 
1 1 1   18    9    6 o   30.756   2.4067   31.220   3.0671   30.292   3.7097 0.9285069 4.813412 
1 1 1   18    9    7 o   45.344   2.3265   39.845   3.1691   50.842   3.4070 -10.99704 4.653054 
1 1 1   18    9    8 o   41.709   2.5425   47.565   3.0317   35.853   4.0824 11.71186 5.084987 
1 1 1   18    9    9 o   55.660   2.3109   54.354   3.2254   56.967   3.3102 -2.613258 4.621774 
1 1 1   18    9   10 o   11.926   3.5671   10.171   4.6259   13.681   5.4312 -3.509911 7.134200 
1 1 1   18    9   11 o   51.323   3.8086   23.597   6.7101   79.048   3.6050 -55.45079 7.617211 
1 1 1   18    9   12 o   42.282   3.7121   19.636   6.4774   64.927   3.6279 -45.29060 7.424187 
1 1 1   18    9   13 o   64.710   4.5096   22.071   8.0272  107.349   4.1121 -85.27843 9.019107 
1 1 1   18    9   14 o   53.275   3.1605   52.574   4.3041   53.975   4.6293 -1.401463 6.321017 
1 1 1   18    9   15 o   44.157   3.2273   41.040   4.3767   47.273   4.7440 -6.233391 6.454546 
1 1 1   18    9   16 o  102.954   4.2235   96.894   5.8903  109.014   6.0544 -12.11990 8.446971 
1 1 1   18    9   17 o   22.115   4.9562   20.954   6.6671   23.277   7.3351 -2.322964 9.912360 
1 1 1   18    9   18 f   37.932   3.9599   14.342   6.1113   61.522   5.0373 -47.18034 7.919727 
1 1 1   18    9   19 o   19.689   4.8403   22.533   6.6519   16.846   7.0333 5.686819 9.680624 
1 1 1   18    9   20 f   19.680   5.1209   18.750   6.8937   20.610   7.5745 -1.860121 10.24185 
1 1 1   18    9   21 o   54.834   4.2508   16.380   7.1394   93.289   4.6159 -76.90825 8.501624 
1 1 1   18    9   22 o   22.507   5.1885   22.112   6.7517   22.902   7.8803 -0.7899342 10.37707 
1 1 1   18    9   23 o   44.696   4.3691   34.673   6.4775   54.720   5.8650 -20.04771 8.738217 
1 1 1   18    9   24 f   44.428   5.4766   46.073   8.3363   42.782   7.1049 3.291309 10.95323 
1 1 1   18    9   25 o   21.737   5.4842   19.644   7.1848   23.831   8.2875 -4.187227 10.96834 
1 1 1   18    9   26 o   17.604   5.3252   15.136   6.7376   20.072   8.2485 -4.935186 10.65049 
1 1 1   18    9   27 o   33.890   5.2304   36.150   5.8408   31.631   8.6782 4.519487 10.46071 
1 1 1   18    9   28 o   13.997   4.5136   14.160   6.2549   13.834   6.5089 0.3254652 9.027143 
1 1 1   18    9   29 o   16.299   5.0041   15.052   6.5898   17.547   7.5325 -2.495041 10.00815 
1 1 1   18    9   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   10    0 o   87.141   2.8837   88.563   4.1985   85.718   3.9542 2.845024 5.767374 
1 1 1   18   10    1 f   85.620   2.8520   92.323   3.7108   78.918   4.3320 13.40517 5.704081 
1 1 1   18   10    2 o   76.169   2.5450   76.420   3.7822   75.918   3.4065 0.5022202 5.090047 
1 1 1   18   10    3 o  131.356   5.6749  131.356   5.6749  ?   ?       ?      ? 
1 1 1   18   10    4 o   78.768   2.4804   79.963   3.6644   77.574   3.3440 2.389130 4.960817 
1 1 1   18   10    5 o  129.861   4.7475  132.944   7.8718  126.778   5.3095 6.166000 9.495049 
1 1 1   18   10    6 o  160.073   4.7640  137.227   6.9596  182.918   6.5074 -45.69040 9.527965 
1 1 1   18   10    7 o   80.268   2.5133   79.921   3.6716   80.615   3.4332 -0.6941071 5.026679 
1 1 1   18   10    8 o   63.737   2.3661   64.188   3.0557   63.286   3.6132 0.9024467 4.732127 
1 1 1   18   10    9 o  149.294   4.4539  149.518   6.3822  149.071   6.2142 0.4465637 8.907776 
1 1 1   18   10   10 o   41.768   2.4562   44.627   3.2137   38.910   3.7152 5.716480 4.912306 
1 1 1   18   10   11 o  115.580   3.6405  114.293   4.9134  116.868   5.3732 -2.574966 7.281002 
1 1 1   18   10   12 o   44.792   2.7681   45.127   3.7981   44.458   4.0278 0.6688385 5.536115 
1 1 1   18   10   13 o   40.493   2.7676   37.559   4.4118   43.428   3.3427 -5.868427 5.535116 
1 1 1   18   10   14 o   43.597   4.0016   19.736   6.6849   67.458   4.4005 -47.72276 8.003229 
1 1 1   18   10   15 o   69.297   3.0371   70.110   3.8943   68.483   4.6616 1.627373 6.074263 
1 1 1   18   10   16 o   22.084   4.7722   21.371   6.1405   22.797   7.3069 -1.426270 9.544441 
1 1 1   18   10   17 o   45.105   4.1708   26.842   6.8625   63.367   4.7421 -36.52467 8.341578 
1 1 1   18   10   18 o   90.376   4.5600   90.376   4.5600  ?   ?       ?      ? 
1 1 1   18   10   19 o   98.719   4.5811   97.421   5.4314  100.017   7.3786 -2.595856 9.162119 
1 1 1   18   10   20 o   16.401   4.7775   14.465   6.1989   18.337   7.2714 -3.871792 9.555085 
1 1 1   18   10   21 o   61.024   3.2670   61.773   4.3303   60.274   4.8930 1.498474 6.534049 
1 1 1   18   10   22 o   32.305   4.6189   21.278   7.1955   43.333   5.7932 -22.05533 9.237745 
1 1 1   18   10   23 o   28.260   5.4083   26.282   7.8056   30.237   7.4881 -3.955109 10.81667 
1 1 1   18   10   24 o   22.377   5.4261   17.605   7.0843   27.150   8.2208 -9.545057 10.85211 
1 1 1   18   10   25 o   43.045   4.1790   48.148   4.6382   37.941   6.9529 10.20641 8.357999 
1 1 1   18   10   26 o   44.270   4.9647   25.694   8.2048   62.845   5.5921 -37.15144 9.929313 
1 1 1   18   10   27 o   18.409   5.2989   14.433   6.4836   22.385   8.3832 -7.951927 10.59788 
1 1 1   18   10   28 o   17.641   5.2432   14.198   6.3918   21.084   8.3133 -6.886731 10.48646 
1 1 1   18   10   29 o   15.741   4.9215   14.205   6.4702   17.277   7.4175 -3.072552 9.842935 
1 1 1   18   10   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   11    0 o  149.472   4.5668  154.650   6.4339  144.293   6.4830 10.35695 9.133657 
1 1 1   18   11    1 o   53.296   1.9712   58.874   2.6932   47.717   2.8792 11.15686 3.942496 
1 1 1   18   11    2 o   51.792   1.7850   49.970   2.7503   53.614   2.2763 -3.643711 3.570093 
1 1 1   18   11    3 o   66.715   2.7977   46.076   4.4367   87.354   3.4096 -41.27794 5.595484 
1 1 1   18   11    4 o   72.238   2.4584   73.690   3.3151   70.785   3.6312 2.904602 4.916875 
1 1 1   18   11    5 o   49.185   2.4134   50.537   2.8077   47.832   3.9262 2.705555 4.826835 
1 1 1   18   11    6 o   86.019   2.8593   89.311   4.1672   82.728   3.9163 6.582695 5.718608 
1 1 1   18   11    7 o   78.749   2.8312   79.835   3.5889   77.663   4.3797 2.171440 5.662361 
1 1 1   18   11    8 o  153.499   4.2699  160.586   5.5173  146.412   6.5182 14.17339 8.539760 
1 1 1   18   11    9 o   37.869   2.7321   39.126   3.5260   36.611   4.1742 2.514862 5.464113 
1 1 1   18   11   10 o   48.838   2.6327   54.670   2.9488   43.005   4.3623 11.66557 5.265460 
1 1 1   18   11   11 o   37.357   3.3183   22.909   5.7680   51.804   3.2824 -28.89596 6.636558 
1 1 1   18   11   12 o   16.738   4.1078   13.205   5.5068   20.270   6.0969 -7.064759 8.215622 
1 1 1   18   11   13 o   62.754   2.6533   65.866   3.3696   59.642   4.0995 6.223194 5.306576 
1 1 1   18   11   14 o   78.277   3.5193   62.405   5.5938   94.149   4.2721 -31.74385 7.038579 
1 1 1   18   11   15 o   25.320   4.4376   20.730   6.6220   29.909   5.9092 -9.178694 8.875251 
1 1 1   18   11   16 o   50.841   3.4974   50.944   4.3214   50.739   5.5002 0.2053375 6.994751 
1 1 1   18   11   17 o   27.722   4.4047   17.023   6.8187   38.421   5.5778 -21.39767 8.809501 
1 1 1   18   11   18 o   19.151   4.9451   17.430   6.8447   20.872   7.1391 -3.441610 9.890283 
1 1 1   18   11   19 o   48.697   4.7295   25.312   7.6084   72.082   5.6199 -46.76911 9.458911 
1 1 1   18   11   20 o   53.557   3.7053   54.706   4.5255   52.407   5.8681 2.299667 7.410501 
1 1 1   18   11   21 o   20.421   5.0956   15.167   6.5068   25.674   7.8434 -10.50754 10.19110 
1 1 1   18   11   22 f   60.102   3.5697   58.901   4.4240   61.302   5.6036 -2.401291 7.139443 
1 1 1   18   11   23 f   15.721   4.7563   15.273   6.4636   16.170   6.9794 -0.8966589 9.512667 
1 1 1   18   11   24 o   28.800   5.9331   27.313   7.1127   30.286   9.4983 -2.972984 11.86620 
1 1 1   18   11   25 o   41.357   4.4867   16.674   7.1172   66.040   5.4651 -49.36536 8.973425 
1 1 1   18   11   26 o   30.623   5.4214   32.217   7.0659   29.029   8.2243 3.187981 10.84283 
1 1 1   18   11   27 o   18.962   5.3311   15.192   6.6392   22.732   8.3428 -7.539920 10.66219 
1 1 1   18   11   28 o   18.300   5.2187   18.940   7.3268   17.661   7.4335 1.279884 10.43736 
1 1 1   18   11   29 o   23.251   5.3015   28.493   7.3307   18.010   7.6606 10.48321 10.60303 
1 1 1   18   11   30 o   16.186   4.9314   17.381   7.2084   14.991   6.7315 2.389749 9.862767 
1 1 1   18   12    0 o   11.851   2.8905   10.179   4.0056   13.524   4.1684 -3.345159 5.781071 
1 1 1   18   12    1 o   55.895   2.6843   33.163   4.7251   78.627   2.5488 -45.46357 5.368674 
1 1 1   18   12    2 o   91.704   2.8374   91.190   3.5381   92.219   4.4369 -1.028885 5.674860 
1 1 1   18   12    3 o   82.013   2.6233   93.169   3.7287   70.858   3.6910 22.31104 5.246579 
1 1 1   18   12    4 o   56.843   2.2554   55.908   3.4812   57.778   2.8685 -1.870140 4.510787 
1 1 1   18   12    5 o   15.399   3.3894   12.032   4.7128   18.765   4.8725 -6.733361 6.778765 
1 1 1   18   12    6 o   57.676   2.2468   52.939   3.1640   62.414   3.1909 -9.474991 4.493651 
1 1 1   18   12    7 o   72.648   3.5256   40.655   6.1259  104.642   3.4917 -63.98672 7.051197 
1 1 1   18   12    8 o   58.731   2.9091   62.114   4.6940   55.348   3.4379 6.766037 5.818258 
1 1 1   18   12    9 o   59.136   2.4001   64.634   3.2832   53.638   3.5019 10.99597 4.800274 
1 1 1   18   12   10 o   42.420   3.1349   27.359   5.4490   57.482   3.1013 -30.12293 6.269717 
1 1 1   18   12   11 f  116.603   3.4894  117.432   4.8682  115.774   5.0005 1.657784 6.978867 
1 1 1   18   12   12 o   71.439   2.6146   63.283   3.8001   79.595   3.5921 -16.31255 5.229126 
1 1 1   18   12   13 o   48.096   3.8529   19.132   7.1458   77.060   2.8838 -57.92777 7.705787 
1 1 1   18   12   14 o  112.303   3.9962  110.190   4.9532  114.415   6.2726 -4.225502 7.992438 
1 1 1   18   12   15 o   56.134   4.8255   24.855   7.7397   87.413   5.7652 -62.55832 9.650923 
1 1 1   18   12   16 o   72.007   3.6316   69.208   4.7043   74.806   5.5339 -5.598396 7.263218 
1 1 1   18   12   17 o   55.409   4.7714   20.606   7.8574   90.211   5.4152 -69.60545 9.542739 
1 1 1   18   12   18 o   16.092   4.7070   16.644   6.6671   15.540   6.6463 1.104591 9.413964 
1 1 1   18   12   19 o   78.832   3.5719   79.509   3.9019   78.155   5.9841 1.353935 7.143768 
1 1 1   18   12   20 o   36.124   4.5886   24.654   7.2465   47.594   5.6311 -22.94050 9.177151 
1 1 1   18   12   21 o   39.932   4.0111   42.282   5.0739   37.582   6.2138 4.700008 8.022218 
1 1 1   18   12   22 o   32.782   4.0701   14.696   6.4912   50.867   4.9119 -36.17089 8.140221 
1 1 1   18   12   23 o   40.080   4.2990   32.482   6.6571   47.678   5.4415 -15.19665 8.598098 
1 1 1   18   12   24 f   16.792   5.0646   15.202   6.7031   18.382   7.5940 -3.180192 10.12915 
1 1 1   18   12   25 o   51.580   3.8972   44.276   5.8289   58.884   5.1746 -14.60798 7.794378 
1 1 1   18   12   26 o   30.690   5.3416   29.022   7.1922   32.358   7.8997 -3.335567 10.68325 
1 1 1   18   12   27 o   14.476   4.6133   15.867   6.8582   13.085   6.1721 2.781317 9.226563 
1 1 1   18   12   28 o   42.661   5.0168   46.003   5.5146   39.320   8.3821 6.683434 10.03351 
1 1 1   18   12   29 f   24.658   6.5024   26.592   10.147   22.725   8.1338 3.867405 13.00487 
1 1 1   18   12   30 o   15.571   4.7795   13.337   6.1109   17.806   7.3506 -4.469704 9.559013 
1 1 1   18   13    0 o   68.793   2.1646   62.185   3.4439   75.401   2.6232 -13.21605 4.329186 
1 1 1   18   13    1 o   36.752   2.0836   35.198   3.1526   38.305   2.7253 -3.107220 4.167269 
1 1 1   18   13    2 o   72.608   3.0122   48.468   4.8842   96.748   3.5269 -48.28041 6.024448 
1 1 1   18   13    3 o   36.372   2.1429   36.545   3.1965   36.199   2.8548 0.3454056 4.285715 
1 1 1   18   13    4 o   74.938   2.7536   72.554   3.2635   77.323   4.4360 -4.769531 5.507176 
1 1 1   18   13    5 o   52.003   2.5025   35.059   4.2784   68.946   2.5971 -33.88660 5.004987 
1 1 1   18   13    6 o  116.979   3.2494  121.949   4.2925  112.010   4.8795 9.938614 6.498816 
1 1 1   18   13    7 o   75.451   2.4613   67.262   3.8487   83.640   3.0690 -16.37824 4.922573 
1 1 1   18   13    8 o  176.034   6.2836  182.166   10.382  169.901   7.0823 12.26564 12.56723 
1 1 1   18   13    9 o  117.890   3.6525  108.560   4.8960  127.220   5.4215 -18.65990 7.305060 
1 1 1   18   13   10 o   80.628   3.1763   86.237   5.1186   75.019   3.7624 11.21859 6.352618 
1 1 1   18   13   11 o   63.830   2.5839   59.066   3.8904   68.594   3.4015 -9.528088 5.167713 
1 1 1   18   13   12 o   68.486   2.8142   70.331   3.8662   66.641   4.0904 3.689415 5.628385 
1 1 1   18   13   13 o  162.394   8.0485   87.545   13.642  237.244   8.5449 -149.6989 16.09698 
1 1 1   18   13   14 o   34.957   3.4050   33.672   4.5216   36.242   5.0923 -2.570160 6.810021 
1 1 1   18   13   15 o   77.304   5.7728   23.630   9.4718  130.977   6.6019 -107.3473 11.54559 
1 1 1   18   13   16 o  105.938   4.4373  101.242   5.5884  110.635   6.8941 -9.392471 8.874611 
1 1 1   18   13   17 f  109.865   4.0660  107.457   5.4650  112.273   6.0220 -4.815865 8.132066 
1 1 1   18   13   18 o   49.653   4.4774   19.965   7.5773   79.341   4.7723 -59.37617 8.954866 
1 1 1   18   13   19 o   66.561   2.8731   67.470   4.5969   65.652   3.4478 1.818092 5.746241 
1 1 1   18   13   20 o   35.762   3.9648   14.513   6.4339   57.011   4.6348 -42.49825 7.929510 
1 1 1   18   13   21 o   28.915   4.7188   18.905   7.1102   38.924   6.2061 -20.01924 9.437682 
1 1 1   18   13   22 o   37.433   4.4621   41.681   5.6195   33.185   6.9329 8.496334 8.924294 
1 1 1   18   13   23 o   28.306   4.6231   18.166   7.0239   38.446   6.0131 -20.28048 9.246200 
1 1 1   18   13   24 o   25.132   5.2548   16.613   7.0718   33.650   7.7744 -17.03701 10.50962 
1 1 1   18   13   25 o   67.561   3.5427   66.514   4.9008   68.608   5.1173 -2.093994 7.085484 
1 1 1   18   13   26 o   36.077   4.7532   20.394   7.7281   51.760   5.5362 -31.36614 9.506467 
1 1 1   18   13   27 o   16.986   5.3495   14.779   6.5470   19.194   8.4620 -4.415373 10.69896 
1 1 1   18   13   28 o   16.966   5.0714   16.090   7.0042   17.842   7.3361 -1.751369 10.14281 
1 1 1   18   13   29 o   13.317   4.4300   11.662   5.6836   14.972   6.7967 -3.310241 8.859983 
1 1 1   18   13   30 f   16.945   5.3240   15.073   6.7146   18.817   8.2641 -3.743380 10.64810 
1 1 1   18   14    0 o   65.967   2.1978   69.046   2.9959   62.888   3.2164 6.158470 4.395577 
1 1 1   18   14    1 o   27.120   2.3111   24.794   3.4274   29.446   3.1013 -4.651173 4.622238 
1 1 1   18   14    2 o   14.934   3.3553   13.473   4.7910   16.394   4.6989 -2.920288 6.710696 
1 1 1   18   14    3 o   35.740   2.9911   21.353   5.3793   50.127   2.6172 -28.77387 5.982155 
1 1 1   18   14    4 o   82.307   2.4565   89.711   3.2418   74.903   3.6916 14.80845 4.912946 
1 1 1   18   14    5 o   46.717   2.2377   49.323   3.3094   44.111   3.0129 5.212158 4.475492 
1 1 1   18   14    6 o   65.673   3.3399   51.937   4.6567   79.409   4.7889 -27.47168 6.679736 
1 1 1   18   14    7 o   34.849   3.2483   35.870   3.5795   33.827   5.4215 2.043617 6.496580 
1 1 1   18   14    8 o   56.499   2.2144   60.214   2.9587   52.784   3.2956 7.429371 4.428840 
1 1 1   18   14    9 o   27.434   3.2330   13.870   5.4680   40.998   3.4512 -27.12820 6.466016 
1 1 1   18   14   10 o   61.405   2.3762   61.246   3.4223   61.565   3.2975 -0.3192711 4.752482 
1 1 1   18   14   11 o   17.005   3.9720   20.148   5.6502   13.863   5.5841 6.284446 7.944017 
1 1 1   18   14   12 o   40.933   3.8076   23.538   6.3235   58.328   4.2432 -34.78982 7.615166 
1 1 1   18   14   13 o   61.172   3.0133   71.147   3.5113   51.197   4.8980 19.95018 6.026610 
1 1 1   18   14   14 o   27.883   4.0421   33.958   4.7780   21.807   6.5210 12.15155 8.084132 
1 1 1   18   14   15 o   27.569   4.0848   17.722   6.4799   37.416   4.9751 -19.69406 8.169529 
1 1 1   18   14   16 o  105.422   5.0583  101.157   6.7194  109.688   7.5628 -8.531464 10.11665 
1 1 1   18   14   17 o   98.504   3.9488   96.102   5.0911  100.906   6.0376 -4.804390 7.897557 
1 1 1   18   14   18 o   28.698   4.2552   15.961   6.6460   41.435   5.3159 -25.47431 8.510466 
1 1 1   18   14   19 o   26.655   4.8976   19.318   6.9311   33.991   6.9215 -14.67320 9.795290 
1 1 1   18   14   20 o   30.327   4.9428   28.768   6.7292   31.887   7.2419 -3.118698 9.885658 
1 1 1   18   14   21 o   18.954   5.0136   16.306   6.6967   21.601   7.4631 -5.294762 10.02710 
1 1 1   18   14   22 o   15.074   4.6897   14.212   6.3521   15.936   6.9009 -1.724534 9.379355 
1 1 1   18   14   23 o   65.991   4.2371   50.666   6.5055   81.317   5.4306 -30.65152 8.474234 
1 1 1   18   14   24 o   15.274   4.7389   13.485   6.1419   17.063   7.2185 -3.577927 9.477837 
1 1 1   18   14   25 o   30.218   4.6075   15.982   7.0570   44.454   5.9257 -28.47172 9.214944 
1 1 1   18   14   26 o   17.695   4.9599   13.376   6.1658   22.015   7.7709 -8.639413 9.919872 
1 1 1   18   14   27 o   31.838   5.5014   33.521   7.4453   30.156   8.1011 3.364929 11.00273 
1 1 1   18   14   28 o   20.153   5.4867   20.139   7.5945   20.166   7.9208 -0.2646255E-01 10.97344 
1 1 1   18   14   29 o   15.317   4.7775   12.404   5.9514   18.229   7.4752 -5.825179 9.554948 
1 1 1   18   14   30 o   17.122   5.1660   16.337   7.1195   17.907   7.4876 -1.570395 10.33206 
1 1 1   18   15    0 o   21.388   1.9573   19.326   2.4771   23.451   3.0311 -4.125580 3.914557 
1 1 1   18   15    1 o  116.248   3.4838  123.997   4.8687  108.499   4.9844 15.49820 6.967691 
1 1 1   18   15    2 o   28.382   2.5045   30.130   3.5255   26.634   3.5583 3.496111 5.009033 
1 1 1   18   15    3 o   27.380   3.0228   15.495   5.3352   39.264   2.8434 -23.76892 6.045634 
1 1 1   18   15    4 o   54.317   3.0459   34.088   5.1332   74.547   3.2804 -40.45842 6.091881 
1 1 1   18   15    5 o   57.328   2.9230   37.417   4.8419   77.238   3.2760 -39.82091 5.846070 
1 1 1   18   15    6 o   55.179   2.3627   46.472   3.5943   63.886   3.0675 -17.41428 4.725323 
1 1 1   18   15    7 o   62.049   2.2881   62.023   3.1697   62.076   3.3008 -0.5342865E-01 4.576297 
1 1 1   18   15    8 o  149.654   4.3319  150.177   5.4404  149.131   6.7428 1.045868 8.663874 
1 1 1   18   15    9 o  109.646   3.3055  112.132   4.4221  107.161   4.9142 4.971092 6.610910 
1 1 1   18   15   10 o   25.328   3.5026   15.110   5.6667   35.546   4.1185 -20.43618 7.005267 
1 1 1   18   15   11 o   21.034   4.0520   16.633   5.8911   25.435   5.5650 -8.802088 8.103995 
1 1 1   18   15   12 o   62.160   2.9361   49.983   4.5444   74.338   3.7191 -24.35476 5.872243 
1 1 1   18   15   13 o   27.219   3.9452   24.054   6.1779   30.383   4.9084 -6.328590 7.890425 
1 1 1   18   15   14 o   65.372   2.8846   66.537   3.9690   64.206   4.1869 2.330879 5.769175 
1 1 1   18   15   15 o   17.511   4.4776   14.957   6.1617   20.064   6.4983 -5.107090 8.955139 
1 1 1   18   15   16 o   56.195   4.6991   24.072   8.0631   88.318   4.8284 -64.24544 9.398228 
1 1 1   18   15   17 o   57.928   3.7450   50.014   5.3740   65.841   5.2174 -15.82698 7.490026 
1 1 1   18   15   18 o   20.131   4.9864   23.366   7.4073   16.896   6.6774 6.469976 9.972811 
1 1 1   18   15   19 o   32.275   4.3215   40.044   4.6670   24.505   7.2747 15.53872 8.643040 
1 1 1   18   15   20 o   31.602   4.6107   20.545   7.1450   42.660   5.8295 -22.11500 9.221393 
1 1 1   18   15   21 o   30.655   4.9586   16.574   7.0904   44.737   6.9337 -28.16278 9.917127 
1 1 1   18   15   22 o   24.551   5.1405   24.158   7.4321   24.944   7.1038 -0.7868366 10.28102 
1 1 1   18   15   23 o   25.423   5.3354   27.021   7.6114   23.826   7.4788 3.195271 10.67079 
1 1 1   18   15   24 o   14.225   4.5347   12.974   6.0837   15.476   6.7264 -2.502815 9.069491 
1 1 1   18   15   25 o   26.401   4.5418   14.875   6.6354   37.927   6.2037 -23.05162 9.083696 
1 1 1   18   15   26 o   32.690   4.9496   24.626   8.1141   40.755   5.6707 -16.12955 9.899254 
1 1 1   18   15   27 o   26.291   5.6817   25.339   8.0284   27.243   8.0418 -1.903473 11.36332 
1 1 1   18   15   28 o   19.526   5.9191   21.398   9.3037   17.654   7.3199 3.743647 11.83813 
1 1 1   18   15   29 o   25.248   5.6821   33.206   8.5485   17.290   7.4880 15.91584 11.36430 
1 1 1   18   15   30 o   14.545   4.6969   12.296   5.8926   16.794   7.3158 -4.497249 9.393813 
1 1 1   18   16    0 o  102.929   2.9141  104.481   4.1375  101.377   4.1047 3.104004 5.828157 
1 1 1   18   16    1 o   72.869   2.0829   79.279   2.2281   66.459   3.5199 12.82008 4.165784 
1 1 1   18   16    2 o   97.344   2.9085  100.583   3.6854   94.104   4.5006 6.478920 5.816957 
1 1 1   18   16    3 o   70.910   2.6944   70.483   3.6660   71.337   3.9495 -0.8542404 5.388728 
1 1 1   18   16    4 o   32.687   2.4708   30.173   3.9257   35.200   3.0015 -5.027319 4.941682 
1 1 1   18   16    5 o   72.316   2.5227   62.013   3.9262   82.618   3.1688 -20.60494 5.045402 
1 1 1   18   16    6 o   49.919   2.3098   48.873   3.1049   50.966   3.4205 -2.093689 4.619553 
1 1 1   18   16    7 o   72.008   3.0607   51.535   5.1115   92.481   3.3681 -40.94570 6.121430 
1 1 1   18   16    8 o  112.626   4.2099   79.427   6.6906  145.825   5.1117 -66.39768 8.419831 
1 1 1   18   16    9 o   73.435   2.9072   56.903   4.4277   89.968   3.7688 -33.06495 5.814472 
1 1 1   18   16   10 o   71.186   3.0302   71.110   4.1153   71.262   4.4489 -0.1525269 6.060339 
1 1 1   18   16   11 f   68.297   2.6155   59.571   3.9778   77.024   3.3971 -17.45256 5.230969 
1 1 1   18   16   12 o   66.602   2.7122   64.683   3.7375   68.520   3.9313 -3.836792 5.424376 
1 1 1   18   16   13 o   61.304   2.9603   71.521   3.5007   51.087   4.7748 20.43373 5.920582 
1 1 1   18   16   14 o   78.847   3.0384   94.625   3.5379   63.070   4.9408 31.55432 6.076871 
1 1 1   18   16   15 o   15.672   4.4056   14.918   6.0553   16.426   6.4007 -1.508307 8.811148 
1 1 1   18   16   16 o   21.306   4.6485   17.931   6.5149   24.682   6.6326 -6.750778 9.297042 
1 1 1   18   16   17 o   15.469   4.5365   14.895   6.2410   16.043   6.5854 -1.147912 9.072952 
1 1 1   18   16   18 o   40.271   4.0079   21.293   7.3969   59.250   3.0888 -37.95723 8.015856 
1 1 1   18   16   19 o   34.083   4.3364   26.424   7.1196   41.742   4.9527 -15.31765 8.672862 
1 1 1   18   16   20 o   33.096   4.4926   39.372   5.1965   26.820   7.3302 12.55118 8.985266 
1 1 1   18   16   21 o   24.203   4.9905   24.011   6.9487   24.395   7.1649 -0.3844872 9.981016 
1 1 1   18   16   22 o   38.118   5.4993   36.948   9.6556   39.288   5.2667 -2.339630 10.99857 
1 1 1   18   16   23 o   17.930   5.0405   13.680   6.2907   22.181   7.8773 -8.500974 10.08095 
1 1 1   18   16   24 o   39.653   4.7665   22.541   7.9035   56.766   5.3302 -34.22501 9.532928 
1 1 1   18   16   25 o   21.788   5.4437   21.790   7.6674   21.785   7.7296 0.4877090E-02 10.88743 
1 1 1   18   16   26 o   31.721   5.2814   36.985   7.2327   26.456   7.6981 10.52908 10.56275 
1 1 1   18   16   27 o   56.489   3.7255   56.920   5.1804   56.059   5.3554 0.8613510 7.450933 
1 1 1   18   16   28 o   17.600   5.1785   15.674   6.8749   19.526   7.7461 -3.851923 10.35696 
1 1 1   18   16   29 o   15.675   4.9346   15.092   6.8231   16.257   7.1307 -1.164717 9.869165 
1 1 1   18   16   30 o   13.059   4.3156   15.483   6.8387   10.636   5.2660 4.847798 8.631289 
1 1 1   18   17    0 o   34.747   1.6456   33.943   1.9239   35.550   2.6702 -1.606709 3.291149 
1 1 1   18   17    1 o   66.667   2.1832   71.513   2.7231   61.820   3.4133 9.692818 4.366463 
1 1 1   18   17    2 o  110.412   3.8345  109.639   5.4242  111.186   5.4216 -1.546112 7.669099 
1 1 1   18   17    3 o   69.098   2.1957   70.939   3.1918   67.257   3.0161 3.681343 4.391402 
1 1 1   18   17    4 f   88.994   2.7668   89.971   3.6462   88.017   4.1625 1.953598 5.533660 
1 1 1   18   17    5 o   28.815   2.9743   21.803   5.1999   35.827   2.8889 -14.02413 5.948511 
1 1 1   18   17    6 o   19.775   2.9817   11.465   4.8945   28.085   3.4068 -16.61974 5.963394 
1 1 1   18   17    7 o   46.271   2.4875   48.380   3.6216   44.163   3.4109 4.216373 4.974987 
1 1 1   18   17    8 o   52.794   2.3258   53.817   3.3983   51.772   3.1763 2.044865 4.651536 
1 1 1   18   17    9 o   83.247   2.7042   84.430   3.7424   82.064   3.9045 2.365852 5.408425 
1 1 1   18   17   10 o  103.607   3.1381  107.030   3.9823  100.184   4.8509 6.846397 6.276154 
1 1 1   18   17   11 o   64.228   2.6067   66.109   3.6377   62.346   3.7345 3.762848 5.213353 
1 1 1   18   17   12 o   76.983   2.7568   77.669   3.5497   76.297   4.2189 1.372696 5.513615 
1 1 1   18   17   13 f   78.508   3.1473   73.657   4.4180   83.359   4.4838 -9.701790 6.294691 
1 1 1   18   17   14 o   84.901   3.1729   85.666   3.8716   84.136   5.0278 1.530289 6.345709 
1 1 1   18   17   15 o   40.993   3.2169   39.925   4.4387   42.060   4.6575 -2.135536 6.433890 
1 1 1   18   17   16 o   73.296   3.1694   69.798   4.1603   76.795   4.7825 -6.996468 6.338760 
1 1 1   18   17   17 o   41.880   3.4233   37.572   4.9768   46.188   4.7019 -8.616032 6.846651 
1 1 1   18   17   18 o   86.776   3.7331   90.533   4.5139   83.020   5.9471 7.513481 7.466166 
1 1 1   18   17   19 o  108.662   4.4815  107.795   5.7537  109.530   6.8725 -1.735069 8.963032 
1 1 1   18   17   20 o   63.852   5.5191   26.303   9.1501  101.400   6.1739 -75.09693 11.03812 
1 1 1   18   17   21 o   22.494   4.8497   16.953   7.0470   28.036   6.6647 -11.08246 9.699364 
1 1 1   18   17   22 o   23.846   4.9072   17.609   7.3600   30.083   6.4927 -12.47380 9.814497 
1 1 1   18   17   23 o   19.958   5.3309   19.181   7.5636   20.734   7.5143 -1.552944 10.66170 
1 1 1   18   17   24 o   44.632   4.4781   31.666   7.6916   57.598   4.5885 -25.93239 8.956272 
1 1 1   18   17   25 o   31.096   5.1265   31.835   7.2419   30.356   7.2579 1.478981 10.25290 
1 1 1   18   17   26 o   60.349   3.7289   66.334   5.2719   54.363   5.2750 11.97101 7.457794 
1 1 1   18   17   27 o   20.780   5.4220   22.393   7.7982   19.168   7.5354 3.225538 10.84410 
1 1 1   18   17   28 o   25.051   5.2150   16.392   7.1165   33.711   7.6250 -17.31964 10.43003 
1 1 1   18   17   29 o   15.326   4.8565   13.224   6.2184   17.428   7.4614 -4.203835 9.712911 
1 1 1   18   17   30 o   14.668   4.7450   12.985   6.1472   16.350   7.2300 -3.364965 9.490007 
1 1 1   18   18    0 o   55.059   2.0825   57.361   2.7577   52.756   3.1213 4.604576 4.165016 
1 1 1   18   18    1 o   92.901   2.7173   94.581   3.2585   91.221   4.3495 3.359329 5.434675 
1 1 1   18   18    2 o   33.368   2.2262   35.669   2.7740   31.067   3.4827 4.602051 4.452446 
1 1 1   18   18    3 o   41.426   1.9068   43.000   2.3021   39.853   3.0404 3.146980 3.813604 
1 1 1   18   18    4 o   41.808   3.4086   21.822   6.2713   61.794   2.6727 -39.97187 6.817115 
1 1 1   18   18    5 o   34.495   2.3892   36.851   3.4369   32.140   3.3198 4.711693 4.778421 
1 1 1   18   18    6 o  112.723   3.3816  117.689   4.3566  107.756   5.1731 9.933540 6.763206 
1 1 1   18   18    7 o  136.659   5.8444   85.009   10.289  188.309   5.5456 -103.3001 11.68875 
1 1 1   18   18    8 o   81.073   5.4954   27.056   10.340  135.089   3.7263 -108.0327 10.99082 
1 1 1   18   18    9 o   59.009   2.4813   58.200   3.7744   59.818   3.2221 -1.618065 4.962681 
1 1 1   18   18   10 o  121.428   3.5805  121.561   5.2033  121.296   4.9198 0.2644196 7.160901 
1 1 1   18   18   11 o   83.909   2.7339   83.090   3.6807   84.729   4.0435 -1.638962 5.467875 
1 1 1   18   18   12 o   13.711   4.0475   14.664   5.9337   12.757   5.5062 1.906935 8.094933 
1 1 1   18   18   13 o   79.788   3.6682   57.897   5.4923  101.679   4.8637 -43.78172 7.336316 
1 1 1   18   18   14 o   64.901   4.1892   38.630   6.9934   91.172   4.6142 -52.54144 8.378429 
1 1 1   18   18   15 o   24.713   3.7592   13.752   5.7574   35.674   4.8351 -21.92183 7.518381 
1 1 1   18   18   16 o   54.982   4.6392   24.508   7.9045   85.456   4.8587 -60.94795 9.278432 
1 1 1   18   18   17 o   31.091   4.0796   18.631   6.6361   43.551   4.7469 -24.91960 8.159147 
1 1 1   18   18   18 f   29.600   4.0351   14.676   6.1618   44.524   5.2116 -29.84833 8.070192 
1 1 1   18   18   19 o   13.109   4.1676   12.949   5.7932   13.268   5.9929 -0.3192749 8.335246 
1 1 1   18   18   20 o   33.958   4.2218   18.804   7.0295   49.112   4.6779 -30.30787 8.443700 
1 1 1   18   18   21 f   29.339   4.9859   23.898   7.2425   34.779   6.8545 -10.88123 9.971860 
1 1 1   18   18   22 o   17.141   4.9955   18.447   7.2715   15.836   6.8516 2.611677 9.990920 
1 1 1   18   18   23 o   42.828   4.1884   39.479   6.2210   46.178   5.6098 -6.698700 8.376761 
1 1 1   18   18   24 o   30.046   5.1633   32.313   7.2286   27.780   7.3747 4.532774 10.32662 
1 1 1   18   18   25 o   49.717   3.7711   49.805   5.8399   49.629   4.7728 0.1757774 7.542144 
1 1 1   18   18   26 o   99.895   4.1531  103.002   5.8768   96.788   5.8698 6.214241 8.306107 
1 1 1   18   18   27 o   54.074   4.6988   55.956   5.6682   52.191   7.4957 3.764927 9.397578 
1 1 1   18   18   28 o   19.894   5.3786   15.933   7.1738   23.855   8.0159 -7.921760 10.75728 
1 1 1   18   18   29 o   14.390   4.6667   14.879   6.7240   13.901   6.4730 0.9771423 9.333374 
1 1 1   18   18   30 o   15.025   4.7998   15.403   6.9061   14.648   6.6677 0.7546568 9.599615 
1 1 1   18   19    0 o   14.680   3.0481   16.610   4.2143   12.750   4.4049 3.860512 6.096161 
1 1 1   18   19    1 o   22.092   2.7353   23.130   3.7625   21.054   3.9713 2.076828 5.470622 
1 1 1   18   19    2 o   96.250   2.6629   89.943   3.5621  102.557   3.9593 -12.61373 5.325840 
1 1 1   18   19    3 o   63.195   2.0654   69.247   2.4528   57.144   3.3238 12.10317 4.130891 
1 1 1   18   19    4 o   27.891   2.2833   25.929   3.3502   29.854   3.1031 -3.924314 4.566576 
1 1 1   18   19    5 o   59.830   4.4957   23.137   8.2949   96.524   3.4700 -73.38724 8.991454 
1 1 1   18   19    6 o   21.292   3.6161   20.439   5.6664   22.146   4.4939 -1.707081 7.232113 
1 1 1   18   19    7 o   15.128   3.7209   13.158   5.3571   17.098   5.1653 -3.939845 7.441724 
1 1 1   18   19    8 o   40.481   3.5770   16.354   6.4118   64.609   3.1731 -48.25477 7.153997 
1 1 1   18   19    9 o   28.567   3.3969   25.746   5.5562   31.389   3.9096 -5.643606 6.793835 
1 1 1   18   19   10 f   25.280   3.9162   28.996   5.3523   21.565   5.7184 7.431429 7.832483 
1 1 1   18   19   11 o  113.791   4.0289   93.056   6.2182  134.526   5.1247 -41.46999 8.057841 
1 1 1   18   19   12 o   26.974   3.6111   14.392   5.9596   39.555   4.0797 -25.16314 7.222213 
1 1 1   18   19   13 o   18.352   4.6828   18.805   6.7454   17.899   6.4972 0.9057178 9.365616 
1 1 1   18   19   14 o   19.262   5.2342   19.207   8.0357   19.317   6.7092 -0.1099606 10.46832 
1 1 1   18   19   15 o   75.460   3.2983   73.095   4.6558   77.825   4.6733 -4.730286 6.596675 
1 1 1   18   19   16 o   54.685   3.1594   53.593   4.1444   55.777   4.7697 -2.184097 6.318719 
1 1 1   18   19   17 o   68.165   3.4789   68.223   4.1444   68.107   5.5889 0.1159592 6.957833 
1 1 1   18   19   18 f   46.758   3.6179   43.386   5.0895   50.131   5.1432 -6.744678 7.235726 
1 1 1   18   19   19 o   77.773   3.5448   77.204   4.3477   78.342   5.5999 -1.138184 7.089518 
1 1 1   18   19   20 o  101.536   4.2682  104.883   5.0777   98.189   6.8619 6.693657 8.536312 
1 1 1   18   19   21 o   38.032   3.9285   38.546   5.2025   37.519   5.8878 1.026859 7.857041 
1 1 1   18   19   22 o   22.535   5.2296   23.417   7.0634   21.652   7.7138 1.764626 10.45915 
1 1 1   18   19   23 o   52.055   3.5518   51.379   4.9341   52.732   5.1104 -1.353271 7.103643 
1 1 1   18   19   24 o   43.676   4.0942   44.472   5.3409   42.880   6.2067 1.591724 8.188306 
1 1 1   18   19   25 o   69.843   3.4599   72.627   4.5319   67.059   5.2294 5.568413 6.919874 
1 1 1   18   19   26 o   21.800   5.5654   19.678   7.8458   23.922   7.8955 -4.244658 11.13084 
1 1 1   18   19   27 o   27.107   5.8527   29.582   8.1330   24.633   8.4185 4.949057 11.70543 
1 1 1   18   19   28 o   20.279   6.1959   20.025   9.0631   20.533   8.4510 -0.5083179 12.39186 
1 1 1   18   19   29 o   17.180   5.2430   16.845   7.2531   17.516   7.5729 -0.6717129 10.48602 
1 1 1   18   19   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   20    0 o   97.842   3.4589   97.842   3.4589  ?   ?       ?      ? 
1 1 1   18   20    1 o   66.106   2.4136   65.714   3.8707   66.497   2.8844 -0.7834015 4.827236 
1 1 1   18   20    2 o   25.966   2.3850   27.603   2.8267   24.329   3.8422 3.274101 4.769967 
1 1 1   18   20    3 o   99.641   3.0946  108.443   4.4937   90.840   4.2558 17.60228 6.189149 
1 1 1   18   20    4 o   92.502   2.7942   99.062   3.2014   85.942   4.5805 13.12032 5.588398 
1 1 1   18   20    5 o   75.464   2.6223   84.145   3.4380   66.782   3.9605 17.36285 5.244593 
1 1 1   18   20    6 o   84.530   2.5324   84.035   3.7450   85.026   3.4100 -0.9905930 5.064893 
1 1 1   18   20    7 o   27.232   3.2349   14.057   5.6986   40.408   3.0633 -26.35122 6.469722 
1 1 1   18   20    8 o   60.487   2.4490   58.764   3.5835   62.209   3.3391 -3.445068 4.898078 
1 1 1   18   20    9 o   88.658   2.7267   87.729   3.7874   89.588   3.9235 -1.858925 5.453337 
1 1 1   18   20   10 o   66.114   4.2149   36.578   7.4589   95.650   3.9276 -59.07248 8.429821 
1 1 1   18   20   11 o  141.805   6.5411  132.891   11.108  150.719   6.9102 -17.82773 13.08229 
1 1 1   18   20   12 o   72.825   2.9175   70.267   4.1528   75.383   4.0990 -5.115799 5.835056 
1 1 1   18   20   13 o   23.368   4.3755   23.197   6.1326   23.539   6.2428 -0.3418903 8.751088 
1 1 1   18   20   14 o   43.576   3.3173   34.056   5.2986   53.096   3.9930 -19.04002 6.634678 
1 1 1   18   20   15 o   45.740   4.4093   23.719   7.2133   67.762   5.0732 -44.04379 8.818667 
1 1 1   18   20   16 o   34.615   4.3468   22.680   7.2515   46.551   4.7950 -23.87074 8.693523 
1 1 1   18   20   17 o   33.372   3.6712   12.788   5.8277   53.957   4.4664 -41.16801 7.342414 
1 1 1   18   20   18 o   50.754   3.3938   47.901   4.5657   53.607   5.0225 -5.705589 6.787613 
1 1 1   18   20   19 o   44.130   3.4555   42.729   4.6239   45.532   5.1362 -2.802555 6.910912 
1 1 1   18   20   20 o   20.462   5.1639   19.806   7.1988   21.117   7.4054 -1.310781 10.32777 
1 1 1   18   20   21 o   45.800   3.5166   44.178   5.1136   47.421   4.8288 -3.243057 7.033168 
1 1 1   18   20   22 o   40.119   3.8502   37.885   5.5514   42.353   5.3364 -4.467758 7.700361 
1 1 1   18   20   23 o   26.837   5.1295   31.848   6.8020   21.826   7.6799 10.02144 10.25900 
1 1 1   18   20   24 o   87.982   3.7220   86.608   5.2934   89.357   5.2339 -2.748337 7.444097 
1 1 1   18   20   25 o   34.516   5.0592   33.757   7.3218   35.275   6.9837 -1.518166 10.11835 
1 1 1   18   20   26 o   27.573   5.4740   24.405   7.6944   30.742   7.7881 -6.337067 10.94795 
1 1 1   18   20   27 o   23.578   5.5063   19.199   7.7124   27.957   7.8611 -8.757458 11.01261 
1 1 1   18   20   28 f   26.622   5.8624   25.721   8.3280   27.524   8.2533 -1.803482 11.72486 
1 1 1   18   20   29 o   12.416   4.2230   13.145   6.2737   11.688   5.6546 1.457215 8.445961 
1 1 1   18   21    0 o   53.416   2.2236   53.416   2.2236  ?   ?       ?      ? 
1 1 1   18   21    1 o   54.684   2.0963   52.417   2.3281   56.950   3.4867 -4.533745 4.192535 
1 1 1   18   21    2 o   35.607   1.9289   33.568   2.6336   37.646   2.8190 -4.077976 3.857814 
1 1 1   18   21    3 o   93.153   2.5421   95.735   3.3728   90.570   3.8045 5.164902 5.084274 
1 1 1   18   21    4 o  122.368   4.5104  120.323   6.6954  124.413   6.0453 -4.089973 9.020804 
1 1 1   18   21    5 o   44.067   2.0695   45.356   2.6453   42.778   3.1833 2.578285 4.138954 
1 1 1   18   21    6 o   27.821   2.3630   26.334   2.9867   29.308   3.6625 -2.974730 4.725946 
1 1 1   18   21    7 o   21.657   3.4185   23.331   4.1774   19.984   5.4124 3.347097 6.837014 
1 1 1   18   21    8 o   34.893   3.0766   29.398   5.2693   40.389   3.1775 -10.99156 6.153219 
1 1 1   18   21    9 o   17.191   4.2898   17.538   6.2639   16.845   5.8630 0.6932430 8.579697 
1 1 1   18   21   10 o   65.788   2.6195   64.081   3.7123   67.496   3.6968 -3.414658 5.239081 
1 1 1   18   21   11 o   35.762   3.2873   34.582   4.7222   36.943   4.5745 -2.360550 6.574541 
1 1 1   18   21   12 o   35.021   3.7381   15.724   6.4420   54.319   3.7940 -38.59523 7.476215 
1 1 1   18   21   13 o   27.559   3.9870   29.667   4.9057   25.451   6.2863 4.215506 7.973973 
1 1 1   18   21   14 o   20.960   4.7071   21.668   6.8010   20.251   6.5095 1.416309 9.414250 
1 1 1   18   21   15 o   46.147   3.0665   40.545   4.4719   51.748   4.1971 -11.20331 6.132947 
1 1 1   18   21   16 o   35.819   4.1493   23.603   6.9750   48.034   4.4964 -24.43122 8.298676 
1 1 1   18   21   17 o   26.035   4.3749   17.733   6.7911   34.337   5.5173 -16.60369 8.749846 
1 1 1   18   21   18 f   21.670   4.8110   16.488   6.7124   26.852   6.8941 -10.36393 9.622080 
1 1 1   18   21   19 o   31.817   5.4536   29.239   9.0000   34.394   6.1617 -5.154409 10.90715 
1 1 1   18   21   20 o   78.006   3.5689   77.888   4.8852   78.124   5.2041 -0.2353592 7.137800 
1 1 1   18   21   21 o   62.957   3.5105   65.273   4.5436   60.642   5.3525 4.631199 7.020959 
1 1 1   18   21   22 o   54.951   3.7104   58.344   5.0168   51.557   5.4682 6.787521 7.420866 
1 1 1   18   21   23 o   16.065   4.8869   16.033   6.8901   16.096   6.9319 -0.6288528E-01 9.773716 
1 1 1   18   21   24 o   22.986   7.8779   22.986   7.8779  ?   ?       ?      ? 
1 1 1   18   21   25 o   29.038   4.9795   23.654   7.6902   34.423   6.3279 -10.76927 9.958974 
1 1 1   18   21   26 o   39.570   4.4120   36.801   7.0641   42.339   5.2881 -5.537987 8.824093 
1 1 1   18   21   27 o   17.755   5.1590   16.644   7.1152   18.866   7.4722 -2.221909 10.31794 
1 1 1   18   21   28 o   17.029   5.1052   15.439   6.9698   18.618   7.4614 -3.179447 10.21035 
1 1 1   18   21   29 o   16.543   5.1341   15.607   6.9943   17.479   7.5178 -1.872069 10.26825 
1 1 1   18   22    0 o   43.778   2.3227   43.778   2.3227  ?   ?       ?      ? 
1 1 1   18   22    1 o   43.281   2.7010   43.281   2.7010  ?   ?       ?      ? 
1 1 1   18   22    2 o   72.976   2.2078   76.478   2.7821   69.474   3.4289 7.003349 4.415529 
1 1 1   18   22    3 o   14.410   3.3973   13.382   4.5983   15.439   5.0022 -2.056447 6.794527 
1 1 1   18   22    4 o   29.933   2.3360   32.721   2.7944   27.146   3.7443 5.574671 4.672062 
1 1 1   18   22    5 o   24.277   2.8607   23.977   3.6663   24.578   4.3923 -0.6011333 5.721378 
1 1 1   18   22    6 o   68.967   1.9676   68.611   2.3082   69.323   3.1872 -0.7118301 3.935244 
1 1 1   18   22    7 o   72.605   2.6065   78.747   3.9705   66.462   3.3780 12.28439 5.213002 
1 1 1   18   22    8 o  112.271   3.1498  112.709   4.0204  111.834   4.8498 0.8740768 6.299533 
1 1 1   18   22    9 o   18.394   3.9989   14.725   5.7890   22.063   5.5183 -7.337947 7.997739 
1 1 1   18   22   10 o   58.402   4.4635   19.226   7.9655   97.578   4.0304 -78.35195 8.927080 
1 1 1   18   22   11 o   71.004   2.8061   68.999   4.0351   73.008   3.9008 -4.009026 5.612292 
1 1 1   18   22   12 o   20.342   4.4422   16.631   6.1498   24.053   6.4118 -7.422167 8.884317 
1 1 1   18   22   13 o   57.619   4.8547   24.611   8.4486   90.628   4.7846 -66.01620 9.709332 
1 1 1   18   22   14 o   61.194   3.1398   58.985   4.5688   63.403   4.3082 -4.417931 6.279693 
1 1 1   18   22   15 o   51.494   3.2752   47.772   4.7406   55.217   4.5203 -7.444420 6.550315 
1 1 1   18   22   16 o   20.665   4.8672   16.261   6.4459   25.069   7.2944 -8.808178 9.734345 
1 1 1   18   22   17 o   29.886   3.4630   15.251   6.4724   44.522   2.4655 -29.27165 6.926068 
1 1 1   18   22   18 o   28.781   4.4371   19.629   7.0100   37.933   5.4418 -18.30395 8.874278 
1 1 1   18   22   19 o   27.099   4.3534   16.718   6.8021   37.480   5.4349 -20.76118 8.706767 
1 1 1   18   22   20 o   28.828   5.0581   32.414   6.7604   25.242   7.5257 7.172300 10.11629 
1 1 1   18   22   21 f   16.967   4.9529   16.993   6.9443   16.942   7.0641 0.5137062E-01 9.905738 
1 1 1   18   22   22 o   48.543   3.6939   47.248   5.2462   49.837   5.2016 -2.588688 7.387743 
1 1 1   18   22   23 o   21.326   5.3674   18.962   7.5839   23.691   7.5974 -4.728914 10.73482 
1 1 1   18   22   24 o   18.935   5.2624   15.697   6.7203   22.173   8.0999 -6.476238 10.52480 
1 1 1   18   22   25 f   15.234   4.7263   12.831   5.9869   17.637   7.3150 -4.806240 9.452648 
1 1 1   18   22   26 o   25.825   5.6654   20.111   7.8266   31.539   8.1933 -11.42821 11.33079 
1 1 1   18   22   27 o   22.016   4.9122   13.871   6.4316   30.161   7.4265 -16.29015 9.824421 
1 1 1   18   22   28 o   19.774   5.1854   13.513   6.3053   26.034   8.2338 -12.52112 10.37071 
1 1 1   18   22   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   23    0 o   25.937   3.0290   25.937   3.0290  ?   ?       ?      ? 
1 1 1   18   23    1 o   46.350   2.3561   46.350   2.3561  ?   ?       ?      ? 
1 1 1   18   23    2 o   58.234   2.4731   58.234   2.4731  ?   ?       ?      ? 
1 1 1   18   23    3 o   25.545   2.4937   23.457   3.4784   27.633   3.5741 -4.175291 4.987307 
1 1 1   18   23    4 o   15.220   3.4767   14.917   4.7821   15.523   5.0479 -0.6054277 6.953426 
1 1 1   18   23    5 o   9.7429   3.1153   9.4347   4.2324   10.051   4.5725 -0.6164246 6.230591 
1 1 1   18   23    6 o   69.181   2.2325   70.034   2.9067   68.327   3.3892 1.707031 4.464921 
1 1 1   18   23    7 o   38.280   2.2204   35.182   3.0598   41.378   3.2186 -6.196564 4.440892 
1 1 1   18   23    8 o   33.474   2.4291   33.905   2.7293   33.043   4.0191 0.8614655 4.858203 
1 1 1   18   23    9 o   46.071   2.3602   48.177   2.8290   43.965   3.7787 4.212063 4.720356 
1 1 1   18   23   10 o   65.961   2.7533   65.691   4.2588   66.231   3.4909 -0.5398026 5.506694 
1 1 1   18   23   11 o   60.498   2.6979   61.721   4.1785   59.274   3.4141 2.447083 5.395882 
1 1 1   18   23   12 o   32.309   3.8291   25.743   6.5532   38.875   3.9628 -13.13185 7.658218 
1 1 1   18   23   13 o   17.496   4.1877   11.300   5.2999   23.692   6.4853 -12.39285 8.375468 
1 1 1   18   23   14 o   31.787   3.9832   29.205   6.2677   34.370   4.9174 -5.165207 7.966457 
1 1 1   18   23   15 o   53.539   3.2265   51.546   4.5646   55.533   4.5613 -3.986988 6.452974 
1 1 1   18   23   16 o   31.069   4.4941   26.880   7.2775   35.257   5.2752 -8.376835 8.988276 
1 1 1   18   23   17 o   24.236   4.6836   17.554   6.9630   30.918   6.2660 -13.36372 9.367276 
1 1 1   18   23   18 o   37.843   3.9922   15.459   6.6390   60.227   4.4355 -44.76804 7.984313 
1 1 1   18   23   19 o   22.977   5.1268   27.016   7.1684   18.937   7.3315 8.079487 10.25360 
1 1 1   18   23   20 o   21.437   4.9116   17.354   6.8049   25.521   7.0845 -8.167070 9.823291 
1 1 1   18   23   21 o   50.338   3.9182   51.208   5.4427   49.469   5.6380 1.739574 7.836424 
1 1 1   18   23   22 o   32.184   5.8273   33.393   6.2935   30.975   9.8093 2.418425 11.65461 
1 1 1   18   23   23 o   38.159   4.6903   22.077   7.7894   54.241   5.2269 -32.16382 9.380557 
1 1 1   18   23   24 o   30.839   4.9700   18.510   7.3852   43.168   6.6529 -24.65783 9.939947 
1 1 1   18   23   25 o   20.982   5.1215   13.380   6.2361   28.584   8.1259 -15.20410 10.24300 
1 1 1   18   23   26 o   24.058   5.2344   13.525   6.2794   34.590   8.3764 -21.06588 10.46881 
1 1 1   18   23   27 o   21.946   5.6018   15.133   6.7980   28.758   8.9055 -13.62519 11.20366 
1 1 1   18   23   28 o   25.489   6.1073   16.313   7.2828   34.665   9.8059 -18.35230 12.21450 
1 1 1   18   24    0 o   9.9780   4.2734   9.9780   4.2734  ?   ?       ?      ? 
1 1 1   18   24    1 o   15.793   4.6178   15.793   4.6178  ?   ?       ?      ? 
1 1 1   18   24    2 o   39.030   2.5695   39.030   2.5695  ?   ?       ?      ? 
1 1 1   18   24    3 o   16.312   3.4510   17.343   4.5364   15.282   5.2018 2.061404 6.902037 
1 1 1   18   24    4 o   17.005   3.4007   18.944   4.4561   15.066   5.1382 3.878233 6.801324 
1 1 1   18   24    5 o   25.795   2.8463   26.197   3.1864   25.393   4.7172 0.8039150 5.692577 
1 1 1   18   24    6 o   36.487   2.1619   37.934   2.8320   35.040   3.2671 2.894184 4.323723 
1 1 1   18   24    7 o   32.807   2.3528   27.171   3.2096   38.444   3.4410 -11.27237 4.705539 
1 1 1   18   24    8 f   14.506   3.5646   16.902   5.0213   12.111   5.0609 4.790658 7.129285 
1 1 1   18   24    9 o   46.112   2.3047   50.008   2.7684   42.216   3.6853 7.791771 4.609325 
1 1 1   18   24   10 o   21.409   3.7756   19.211   5.0082   23.606   5.6515 -4.395704 7.551294 
1 1 1   18   24   11 o   56.909   2.4068   58.282   2.9966   55.536   3.7671 2.746429 4.813576 
1 1 1   18   24   12 o   68.361   3.3349   58.080   4.9065   78.643   4.5180 -20.56303 6.669803 
1 1 1   18   24   13 o   38.126   3.8118   15.935   6.6511   60.316   3.7260 -44.38083 7.623673 
1 1 1   18   24   14 o   25.872   4.4946   27.653   6.7278   24.091   5.9618 3.561983 8.989247 
1 1 1   18   24   15 o   30.629   4.4232   32.890   5.9292   28.369   6.5654 4.521336 8.846481 
1 1 1   18   24   16 o   20.797   4.6291   14.563   6.4436   27.030   6.6479 -12.46765 9.258239 
1 1 1   18   24   17 f   23.862   4.9435   17.945   7.0842   29.779   6.8968 -11.83462 9.886909 
1 1 1   18   24   18 o   46.427   3.6683   48.066   5.0458   44.788   5.3259 3.277359 7.336537 
1 1 1   18   24   19 o   15.119   4.5493   17.508   6.8960   12.730   5.9354 4.777506 9.098542 
1 1 1   18   24   20 o   31.858   4.8603   30.330   6.7717   33.386   6.9739 -3.056208 9.720670 
1 1 1   18   24   21 o   23.532   4.8425   13.818   6.2310   33.246   7.4145 -19.42779 9.685049 
1 1 1   18   24   22 o   19.289   5.0319   14.844   6.6400   23.734   7.5625 -8.889976 10.06382 
1 1 1   18   24   23 f   25.747   4.8239   16.021   6.9252   35.472   6.7174 -19.45034 9.647872 
1 1 1   18   24   24 o   18.782   5.6995   15.024   6.6330   22.539   9.2705 -7.515483 11.39905 
1 1 1   18   24   25 o   44.239   6.7158   43.914   10.628   44.564   8.2134 -0.6503258 13.43162 
1 1 1   18   24   26 f   16.357   5.0600   16.911   7.2475   15.802   7.0631 1.109587 10.11993 
1 1 1   18   24   27 o   15.396   4.8879   15.813   6.9919   14.979   6.8322 0.8344631 9.775738 
1 1 1   18   25    0 o   22.906   3.6254   22.906   3.6254  ?   ?       ?      ? 
1 1 1   18   25    1 o   61.384   2.7231   61.384   2.7231  ?   ?       ?      ? 
1 1 1   18   25    2 o   61.544   3.4329   61.544   3.4329  ?   ?       ?      ? 
1 1 1   18   25    3 o   49.066   2.4915   49.066   2.4915  ?   ?       ?      ? 
1 1 1   18   25    4 o   49.113   2.1769   42.856   2.9777   55.370   3.1762 -12.51356 4.353724 
1 1 1   18   25    5 o   36.012   2.1902   36.728   2.8419   35.297   3.3334 1.431114 4.380403 
1 1 1   18   25    6 o   30.608   2.3710   30.626   2.7875   30.589   3.8361 0.3663254E-01 4.741928 
1 1 1   18   25    7 o   36.042   2.7542   37.900   3.2480   34.183   4.4489 3.716991 5.508400 
1 1 1   18   25    8 o   26.087   3.1559   29.407   3.4021   22.767   5.3165 6.639921 6.311872 
1 1 1   18   25    9 o   14.802   3.8804   13.848   5.0710   15.755   5.8750 -1.906821 7.760855 
1 1 1   18   25   10 o   14.099   3.8126   15.200   5.2366   12.997   5.5427 2.202967 7.625225 
1 1 1   18   25   11 o   34.990   2.7189   33.506   3.3676   36.474   4.2696 -2.968002 5.437817 
1 1 1   18   25   12 o   42.444   2.8764   34.629   3.8197   50.259   4.3017 -15.62976 5.752768 
1 1 1   18   25   13 o   33.670   2.9738   34.467   3.1545   32.872   5.0421 1.595112 5.947562 
1 1 1   18   25   14 o   23.971   4.6207   25.448   6.7695   22.494   6.2912 2.954165 9.241496 
1 1 1   18   25   15 o   39.069   4.0475   23.778   7.0281   54.361   4.0169 -30.58305 8.095011 
1 1 1   18   25   16 o   18.688   4.3893   12.573   5.7868   24.803   6.6013 -12.22942 8.778630 
1 1 1   18   25   17 o   80.025   3.5220   80.595   4.9624   79.455   4.9991 1.140465 7.043908 
1 1 1   18   25   18 o   26.794   5.1301   30.110   6.8731   23.478   7.6177 6.632011 10.26012 
1 1 1   18   25   19 o   31.700   4.9355   26.019   7.8209   37.382   6.0224 -11.36298 9.870940 
1 1 1   18   25   20 o   18.305   4.9830   15.537   6.5614   21.073   7.5013 -5.535907 9.965983 
1 1 1   18   25   21 o   21.042   5.3225   20.253   7.5394   21.830   7.5150 -1.577715 10.64502 
1 1 1   18   25   22 o   22.503   6.0261   24.474   9.2926   20.531   7.6748 3.943289 12.05216 
1 1 1   18   25   23 o   16.450   6.9875   16.450   6.9875  ?   ?       ?      ? 
1 1 1   18   25   24 f   15.354   4.7963   13.131   6.1097   17.578   7.3954 -4.446477 9.592694 
1 1 1   18   25   25 o   18.661   5.1956   21.412   7.6984   15.911   6.9795 5.500954 10.39126 
1 1 1   18   25   26 o   17.846   5.5852   15.485   6.8660   20.207   8.8112 -4.722385 11.17045 
1 1 1   18   25   27 o   14.857   4.7867   13.097   6.1925   16.616   7.3009 -3.519445 9.573460 
1 1 1   18   26    0 o   15.128   4.8620   15.128   4.8620  ?   ?       ?      ? 
1 1 1   18   26    1 o   44.142   3.0036   44.142   3.0036  ?   ?       ?      ? 
1 1 1   18   26    2 o   53.158   2.6408   53.158   2.6408  ?   ?       ?      ? 
1 1 1   18   26    3 o   17.683   4.7977   17.683   4.7977  ?   ?       ?      ? 
1 1 1   18   26    4 o   23.245   3.8474   23.245   3.8474  ?   ?       ?      ? 
1 1 1   18   26    5 o   12.179   3.6685   10.739   4.5558   13.619   5.7513 -2.880237 7.337090 
1 1 1   18   26    6 o   11.657   3.3950   11.005   4.6365   12.310   4.9606 -1.304985 6.790055 
1 1 1   18   26    7 o   26.263   3.1480   29.181   3.2343   23.345   5.4019 5.835682 6.296076 
1 1 1   18   26    8 o   18.636   3.8317   16.177   5.1865   21.095   5.6415 -4.917444 7.663306 
1 1 1   18   26    9 o   44.922   2.6379   49.609   2.7880   40.234   4.4789 9.375206 5.275807 
1 1 1   18   26   10 o   29.852   3.0588   31.861   3.4206   27.844   5.0721 4.017151 6.117691 
1 1 1   18   26   11 o   17.010   4.0147   16.517   5.2923   17.503   6.0385 -0.9864864 8.029438 
1 1 1   18   26   12 o   11.403   3.5602   9.7374   4.3226   13.068   5.6581 -3.330229 7.120327 
1 1 1   18   26   13 o   37.706   2.8877   41.532   3.0021   33.880   4.9337 7.652149 5.775303 
1 1 1   18   26   14 o   15.922   4.2419   11.956   5.4330   19.889   6.5160 -7.933299 8.483882 
1 1 1   18   26   15 o   41.687   4.1553   43.381   6.8721   39.993   4.6735 3.387218 8.310640 
1 1 1   18   26   16 o   34.782   3.8296   32.274   6.4892   37.291   4.0688 -5.016933 7.659241 
1 1 1   18   26   17 o   13.111   4.1378   13.700   6.1480   12.522   5.5397 1.177565 8.275653 
1 1 1   18   26   18 o   19.664   5.1110   17.657   7.1432   21.671   7.3120 -4.013481 10.22209 
1 1 1   18   26   19 o   19.015   4.9032   14.015   6.3779   24.015   7.4492 -9.999832 9.806498 
1 1 1   18   26   20 o   14.648   4.5436   16.260   6.8670   13.037   5.9514 3.223041 9.087106 
1 1 1   18   26   21 o   25.493   5.2338   28.221   7.0927   22.765   7.6983 5.455967 10.46751 
1 1 1   18   26   22 o   22.881   5.2428   15.832   7.0027   29.931   7.8045 -14.09934 10.48562 
1 1 1   18   26   23 o   21.259   4.9984   14.917   6.6703   27.601   7.4460 -12.68434 9.996807 
1 1 1   18   26   24 f   14.583   4.6935   15.839   7.0456   13.327   6.2028 2.512092 9.387001 
1 1 1   18   26   25 o   15.952   4.8907   16.495   7.1844   15.409   6.6379 1.086802 9.781465 
1 1 1   18   26   26 o   14.962   4.7951   14.547   6.6342   15.377   6.9253 -0.8301792 9.590263 
1 1 1   18   27    0 o   20.165   4.1248   20.165   4.1248  ?   ?       ?      ? 
1 1 1   18   27    1 o   30.091   3.3139   30.091   3.3139  ?   ?       ?      ? 
1 1 1   18   27    2 o   32.239   3.0469   32.239   3.0469  ?   ?       ?      ? 
1 1 1   18   27    3 f   39.209   2.9487   39.209   2.9487  ?   ?       ?      ? 
1 1 1   18   27    4 o   27.776   4.0194   27.776   4.0194  ?   ?       ?      ? 
1 1 1   18   27    5 o   18.025   4.9932   18.025   4.9932  ?   ?       ?      ? 
1 1 1   18   27    6 o   11.129   3.3882   9.6158   4.3752   12.642   5.1748 -3.026214 6.776491 
1 1 1   18   27    7 o   18.509   3.7606   19.062   4.8811   17.957   5.7222 1.104633 7.521192 
1 1 1   18   27    8 o   45.198   2.3303   45.828   3.0369   44.568   3.5354 1.260292 4.660619 
1 1 1   18   27    9 o   43.420   2.4712   40.267   2.9688   46.573   3.9514 -6.306217 4.942392 
1 1 1   18   27   10 o   50.235   2.4753   48.861   2.8487   51.608   4.0490 -2.746773 4.950698 
1 1 1   18   27   11 f   33.893   2.9998   35.682   3.3865   32.103   4.9525 3.579590 5.999626 
1 1 1   18   27   12 o   21.968   3.6803   14.813   5.6030   29.122   4.7733 -14.30897 7.360564 
1 1 1   18   27   13 o   47.304   2.9353   45.332   4.5385   49.276   3.7238 -3.943802 5.870679 
1 1 1   18   27   14 o   19.759   4.3331   18.405   5.8061   21.112   6.4336 -2.707375 8.666106 
1 1 1   18   27   15 o   29.900   3.5510   30.072   4.4054   29.728   5.5705 0.3440952 7.102005 
1 1 1   18   27   16 o   20.023   4.6456   19.823   6.3753   20.223   6.7588 -0.3997974 9.291176 
1 1 1   18   27   17 o   33.890   5.8565   38.341   9.8096   29.438   6.4007 8.902449 11.71306 
1 1 1   18   27   18 o   25.360   4.8655   27.260   7.3670   23.460   6.3576 3.800024 9.730977 
1 1 1   18   27   19 o   25.206   5.1023   23.856   8.0064   26.557   6.3271 -2.701349 10.20459 
1 1 1   18   27   20 o   27.521   4.7164   20.504   7.6102   34.538   5.5735 -14.03383 9.432813 
1 1 1   18   27   21 o   31.243   4.3844   15.325   6.7148   47.161   5.6394 -31.83657 8.768781 
1 1 1   18   27   22 o   28.462   5.8284   22.857   9.2819   34.067   7.0519 -11.21013 11.65688 
1 1 1   18   27   23 o   16.592   4.9479   18.814   7.5252   14.369   6.4265 4.445006 9.895863 
1 1 1   18   27   24 o   16.551   5.0111   14.699   6.7033   18.403   7.4505 -3.704480 10.02217 
1 1 1   18   27   25 o   15.658   4.8887   14.406   6.6342   16.909   7.1823 -2.502439 9.777415 
1 1 1   18   28    0 o   11.463   4.6897   11.463   4.6897  ?   ?       ?      ? 
1 1 1   18   28    1 o   12.817   4.9490   12.817   4.9490  ?   ?       ?      ? 
1 1 1   18   28    2 o   22.031   4.6325   22.031   4.6325  ?   ?       ?      ? 
1 1 1   18   28    3 o   19.461   4.9659   19.461   4.9659  ?   ?       ?      ? 
1 1 1   18   28    4 o   11.517   4.7741   11.517   4.7741  ?   ?       ?      ? 
1 1 1   18   28    5 o   30.836   3.3873   30.836   3.3873  ?   ?       ?      ? 
1 1 1   18   28    6 o   33.724   3.0899   33.724   3.0899  ?   ?       ?      ? 
1 1 1   18   28    7 o   28.025   2.9801   24.784   4.1085   31.267   4.3179 -6.482849 5.960146 
1 1 1   18   28    8 o   14.630   3.7761   15.871   5.2905   13.389   5.3896 2.481971 7.552256 
1 1 1   18   28    9 o   14.908   3.6035   19.002   5.2777   10.813   4.9079 8.189027 7.207074 
1 1 1   18   28   10 o   13.497   3.8880   12.346   5.2661   14.647   5.7213 -2.301140 7.775948 
1 1 1   18   28   11 o   21.119   4.1779   20.689   5.5686   21.550   6.2298 -0.8610420 8.355849 
1 1 1   18   28   12 o   20.183   4.2149   20.494   5.7144   19.872   6.1974 0.6223812 8.429786 
1 1 1   18   28   13 o   15.458   4.1495   15.776   5.6806   15.140   6.0501 0.6363087 8.298966 
1 1 1   18   28   14 o   17.927   4.3536   16.718   5.8363   19.136   6.4617 -2.418581 8.707261 
1 1 1   18   28   15 o   12.170   3.7039   9.0526   4.1211   15.287   6.1556 -6.234476 7.407773 
1 1 1   18   28   16 o   14.185   4.1651   15.070   5.8950   13.300   5.8856 1.769980 8.330133 
1 1 1   18   28   17 o   16.172   4.4740   17.255   6.4084   15.089   6.2450 2.165860 8.948035 
1 1 1   18   28   18 o   14.518   4.3236   13.225   5.7926   15.811   6.4204 -2.585366 8.647269 
1 1 1   18   28   19 o   42.684   3.6308   40.833   5.6947   44.534   4.5055 -3.700554 7.261514 
1 1 1   18   28   20 o   39.499   4.0839   41.805   5.9788   37.192   5.5648 4.613152 8.167813 
1 1 1   18   28   21 o   25.495   5.4873   23.631   7.7964   27.359   7.7239 -3.728039 10.97459 
1 1 1   18   28   22 o   16.480   4.6918   13.086   6.1175   19.874   7.1153 -6.788750 9.383614 
1 1 1   18   28   23 o   17.165   5.1414   15.167   6.7316   19.164   7.7732 -3.996897 10.28284 
1 1 1   18   28   24 o   13.862   4.4974   13.731   6.3569   13.994   6.3635 -0.2637529 8.994726 
1 1 1   18   29    0 o   30.427   3.3748   30.427   3.3748  ?   ?       ?      ? 
1 1 1   18   29    1 o   41.981   3.4168   41.981   3.4168  ?   ?       ?      ? 
1 1 1   18   29    2 o   29.179   3.4345   29.179   3.4345  ?   ?       ?      ? 
1 1 1   18   29    3 o   10.764   4.7340   10.764   4.7340  ?   ?       ?      ? 
1 1 1   18   29    4 f   18.705   5.1437   18.705   5.1437  ?   ?       ?      ? 
1 1 1   18   29    5 o   16.685   5.3598   16.685   5.3598  ?   ?       ?      ? 
1 1 1   18   29    6 f   12.782   5.0292   12.782   5.0292  ?   ?       ?      ? 
1 1 1   18   29    7 o   16.406   5.7776   16.406   5.7776  ?   ?       ?      ? 
1 1 1   18   29    8 f   12.384   3.8482   13.401   5.8362   11.366   5.0173 2.034265 7.696459 
1 1 1   18   29    9 o   21.152   4.1045   19.780   6.0618   22.524   5.5355 -2.743704 8.208922 
1 1 1   18   29   10 o   34.547   3.0528   39.445   3.6843   29.649   4.8685 9.795420 6.105503 
1 1 1   18   29   11 o   30.206   3.3783   23.371   5.5243   37.040   3.8902 -13.66937 6.756555 
1 1 1   18   29   12 o   14.864   3.8737   10.875   4.6495   18.853   6.1972 -7.978518 7.747443 
1 1 1   18   29   13 o   15.916   4.2535   17.165   6.0091   14.667   6.0216 2.497632 8.507022 
1 1 1   18   29   14 o   19.577   4.3512   15.632   5.8017   23.523   6.4863 -7.891256 8.702383 
1 1 1   18   29   15 o   15.389   4.1249   11.642   5.1642   19.136   6.4336 -7.494094 8.249846 
1 1 1   18   29   16 o   16.557   4.1422   14.751   5.0131   18.364   6.5955 -3.613085 8.284426 
1 1 1   18   29   17 o   20.664   4.5369   20.682   6.1196   20.646   6.6995 0.3641510E-01 9.073754 
1 1 1   18   29   18 o   20.095   4.6179   16.369   6.3102   23.820   6.7439 -7.451048 9.235714 
1 1 1   18   29   19 o   16.330   4.6468   16.108   6.3601   16.552   6.7765 -0.4439316 9.293643 
1 1 1   18   29   20 o   16.813   4.6286   14.361   6.1021   19.264   6.9613 -4.902843 9.257203 
1 1 1   18   29   21 o   32.959   5.0031   35.424   7.2955   30.493   6.8484 4.930666 10.00620 
1 1 1   18   29   22 o   13.971   4.4576   15.400   6.7396   12.542   5.8361 2.858255 8.915279 
1 1 1   18   30    0 o   15.068   5.2149   15.068   5.2149  ?   ?       ?      ? 
1 1 1   18   30    1 o   26.883   4.2067   26.883   4.2067  ?   ?       ?      ? 
1 1 1   18   30    2 f   20.090   5.1588   20.090   5.1588  ?   ?       ?      ? 
1 1 1   18   30    3 o   20.456   5.6177   20.456   5.6177  ?   ?       ?      ? 
1 1 1   18   30    4 o   28.996   5.1901   28.996   5.1901  ?   ?       ?      ? 
1 1 1   18   30    5 o   21.568   5.1988   21.568   5.1988  ?   ?       ?      ? 
1 1 1   18   30    6 o   14.200   5.3132   14.200   5.3132  ?   ?       ?      ? 
1 1 1   18   30    7 o   14.224   5.7150   14.224   5.7150  ?   ?       ?      ? 
1 1 1   18   30    8 o   20.813   7.1113   20.813   7.1113  ?   ?       ?      ? 
1 1 1   18   30    9 o   16.092   4.1704   18.314   6.1451   13.869   5.6396 4.445263 8.340714 
1 1 1   18   30   10 o   14.763   4.4330   12.204   5.3401   17.321   7.0772 -5.116924 8.865909 
1 1 1   18   30   11 o   17.570   4.2704   17.488   5.9557   17.652   6.1217 -0.1640835 8.540766 
1 1 1   18   30   12 o   24.563   4.4236   25.985   6.6131   23.140   5.8770 2.845642 8.847178 
1 1 1   18   30   13 o   18.056   4.3637   19.335   5.8866   16.776   6.4431 2.559322 8.727304 
1 1 1   18   30   14 o   23.110   3.8154   24.152   4.0027   22.068   6.4969 2.084389 7.630900 
1 1 1   18   30   15 o   13.646   4.0441   12.947   5.4894   14.346   5.9402 -1.398755 8.088218 
1 1 1   18   30   16 o   16.815   4.4419   14.409   5.7727   19.221   6.7526 -4.812001 8.883808 
1 1 1   18   30   17 o   12.581   3.9606   11.302   5.1373   13.859   6.0293 -2.557865 7.921170 
1 1 1   18   30   18 o   19.695   4.6636   19.556   6.3209   19.835   6.8587 -0.2788601 9.327129 
1 1 1   18   30   19 o   17.380   4.4049   20.967   6.4823   13.793   5.9661 7.174133 8.809897 
1 1 1   18   30   20 o   15.370   4.2894   11.435   5.3454   19.305   6.7099 -7.870189 8.578826 
1 1 1   18   31    2 o   28.131   3.7515   28.131   3.7515  ?   ?       ?      ? 
1 1 1   18   31    3 f   23.226   5.7381   23.226   5.7381  ?   ?       ?      ? 
1 1 1   18   31    4 o   11.623   5.0276   11.623   5.0276  ?   ?       ?      ? 
1 1 1   18   31    5 o   13.071   5.3441   13.071   5.3441  ?   ?       ?      ? 
1 1 1   18   31    6 o   12.537   5.1726   12.537   5.1726  ?   ?       ?      ? 
1 1 1   18   31    7 o   14.059   5.4710   14.059   5.4710  ?   ?       ?      ? 
1 1 1   18   31    8 o   20.437   5.8255   20.437   5.8255  ?   ?       ?      ? 
1 1 1   18   31    9 o   18.947   6.0393   18.947   6.0393  ?   ?       ?      ? 
1 1 1   18   31   10 o   21.963   4.9071   20.553   6.1630   23.374   7.6379 -2.820471 9.814257 
1 1 1   18   31   11 o   13.618   4.0120   13.033   5.6103   14.202   5.7366 -1.169596 8.023959 
1 1 1   18   31   12 o   15.436   4.3129   15.891   6.4370   14.980   5.7420 0.9106874 8.625871 
1 1 1   18   31   13 o   13.584   4.1717   13.945   5.5830   13.224   6.2003 0.7214479 8.343477 
1 1 1   18   31   14 o   20.743   4.0630   20.164   5.0470   21.323   6.3686 -1.158651 8.125979 
1 1 1   18   31   15 o   14.461   4.2325   14.630   5.7793   14.291   6.1852 0.3397446 8.465047 
1 1 1   18   31   16 o   19.537   4.5074   17.658   6.0303   21.415   6.7010 -3.757383 9.014871 
1 1 1   18   31   17 o   16.683   4.1183   12.654   5.1109   20.711   6.4591 -8.057230 8.236629 
1 1 1   18   31   18 o   17.076   4.5235   16.716   6.1820   17.437   6.6054 -0.7207794 9.047051 
1 1 1   18   32    7 o   12.956   4.8734   12.956   4.8734  ?   ?       ?      ? 
1 1 1   18   32    8 o   34.324   3.8006   34.324   3.8006  ?   ?       ?      ? 
1 1 1   18   32    9 o   13.840   5.7160   13.840   5.7160  ?   ?       ?      ? 
1 1 1   18   32   10 o   12.226   5.3770   12.226   5.3770  ?   ?       ?      ? 
1 1 1   18   32   11 o   14.387   4.1852   13.374   5.8252   15.400   6.0108 -2.025662 8.370336 
1 1 1   18   32   12 o   17.733   4.3690   19.439   6.4803   16.027   5.8616 3.412365 8.738019 
1 1 1   18   32   13 o   13.437   4.2851   12.533   5.5366   14.341   6.5418 -1.807231 8.570237 
1 1 1   19  -14    0 o   23.590   4.1797   28.073   4.5566   19.108   7.0083 8.965389 8.359408 
1 1 1   19  -14    1 o   18.840   5.1638   19.827   7.7306   17.853   6.8481 1.973904 10.32757 
1 1 1   19  -14    2 o   13.887   4.0384   15.500   5.6825   12.274   5.7397 3.226292 8.076866 
1 1 1   19  -13    0 o   13.034   4.1596   12.565   5.9488   13.502   5.8155 -0.9368553 8.319157 
1 1 1   19  -13    1 o   18.004   5.4011   15.058   6.7505   20.950   8.4332 -5.891962 10.80226 
1 1 1   19  -13    2 o   16.555   4.9671   12.727   5.2090   20.383   8.4590 -7.655784 9.934196 
1 1 1   19  -13    3 o   19.581   5.2814   19.265   7.6541   19.898   7.2793 -0.6327896 10.56283 
1 1 1   19  -13    4 o   33.970   5.5149   38.553   7.4703   29.386   8.1148 9.167639 11.02975 
1 1 1   19  -13    5 o   19.111   4.3013   21.606   5.2907   16.615   6.7832 4.990734 8.602523 
1 1 1   19  -13    6 o   12.546   3.8934   13.094   5.3441   11.997   5.6634 1.097236 7.786802 
1 1 1   19  -12    0 o   23.497   5.7773   22.708   7.7366   24.285   8.5822 -1.577526 11.55464 
1 1 1   19  -12    1 o   16.435   4.3311   14.940   5.4993   17.930   6.6925 -2.989748 8.662118 
1 1 1   19  -12    2 o   16.933   4.8000   16.026   6.9953   17.840   6.5746 -1.813791 9.600013 
1 1 1   19  -12    3 o   16.482   4.8745   17.511   7.3459   15.452   6.4095 2.058973 9.749071 
1 1 1   19  -12    4 o   37.145   4.7279   40.833   3.4143   33.458   8.8180 7.375904 9.455882 
1 1 1   19  -12    5 o   21.396   5.8053   21.090   8.0186   21.701   8.3970 -0.6110229 11.61065 
1 1 1   19  -12    6 o   14.652   4.6548   17.064   7.3766   12.240   5.6794 4.824891 9.309697 
1 1 1   19  -12    7 o   18.189   5.1908   16.971   7.3753   19.407   7.3064 -2.436434 10.38163 
1 1 1   19  -12    8 o   15.697   4.7420   13.610   6.2732   17.783   7.1130 -4.173265 9.484034 
1 1 1   19  -11    0 o   14.267   4.3714   14.392   6.4571   14.142   5.8942 0.2502098 8.742719 
1 1 1   19  -11    1 o   56.941   4.3228   67.831   6.5178   46.051   5.6802 21.77918 8.645595 
1 1 1   19  -11    2 o   15.635   4.9722   15.714   6.8749   15.557   7.1853 0.1569796 9.944491 
1 1 1   19  -11    3 o   23.307   5.2846   26.774   7.9323   19.840   6.9847 6.933304 10.56914 
1 1 1   19  -11    4 o   47.104   3.8655   48.392   5.9560   45.817   4.9290 2.575253 7.731042 
1 1 1   19  -11    5 o   15.797   4.2778   16.218   5.6518   15.376   6.4230 0.8417320 8.555593 
1 1 1   19  -11    6 o   16.494   4.8933   13.282   5.5466   19.705   8.0630 -6.423785 9.786550 
1 1 1   19  -11    7 o   22.579   5.9367   19.849   7.9600   25.310   8.8101 -5.460730 11.87346 
1 1 1   19  -11    8 f   18.574   5.1298   18.985   7.4112   18.163   7.0946 0.8216152 10.25959 
1 1 1   19  -11    9 o   17.744   5.1481   16.617   7.0595   18.871   7.4949 -2.254589 10.29615 
1 1 1   19  -11   10 o   28.000   5.7881   26.390   8.1354   29.609   8.2355 -3.218958 11.57621 
1 1 1   19  -11   11 o   23.166   4.1454   32.718   5.2906   13.614   6.3834 19.10442 8.290842 
1 1 1   19  -10    0 o   39.055   4.6218   39.863   5.7416   38.248   7.2443 1.614433 9.243681 
1 1 1   19  -10    1 o   70.574   3.6545   71.392   5.5395   69.756   4.7682 1.635910 7.309070 
1 1 1   19  -10    2 o   16.767   4.2440   14.077   5.2655   19.458   6.6573 -5.380264 8.487905 
1 1 1   19  -10    3 o   47.025   4.2190   49.604   5.3565   44.446   6.5198 5.158058 8.437963 
1 1 1   19  -10    4 o   39.346   2.8736   41.620   3.4157   37.071   4.6221 4.549267 5.747252 
1 1 1   19  -10    5 o   19.129   5.0654   22.120   7.8565   16.138   6.3961 5.981634 10.13086 
1 1 1   19  -10    6 o   14.882   4.6424   15.786   6.9858   13.979   6.1161 1.807507 9.284828 
1 1 1   19  -10    7 o   18.323   5.1522   17.876   7.4998   18.770   7.0662 -0.8936024 10.30431 
1 1 1   19  -10    8 o   13.598   4.4346   11.942   5.1553   15.255   7.2170 -3.313034 8.869175 
1 1 1   19  -10    9 o   35.676   3.8830   36.549   4.3429   34.803   6.4382 1.745914 7.766031 
1 1 1   19  -10   10 o   29.881   4.9192   28.459   5.8661   31.303   7.8982 -2.843901 9.838326 
1 1 1   19  -10   11 o   13.200   4.4057   12.681   6.1170   13.720   6.3422 -1.038497 8.811409 
1 1 1   19  -10   12 o   21.447   5.8426   22.054   8.1380   20.840   8.3855 1.213682 11.68519 
1 1 1   19   -9    0 o   60.839   3.1762   65.844   4.4076   55.834   4.5744 10.00943 6.352361 
1 1 1   19   -9    1 o   68.607   3.0637   70.484   3.4549   66.729   5.0606 3.754852 6.127458 
1 1 1   19   -9    2 o   14.861   4.5203   16.861   7.0662   12.861   5.6392 3.999851 9.040569 
1 1 1   19   -9    3 o   14.471   3.9975   12.428   5.1559   16.515   6.1104 -4.087012 7.994956 
1 1 1   19   -9    4 o   26.442   5.5243   21.583   7.7089   31.302   7.9147 -9.719170 11.04851 
1 1 1   19   -9    5 o   23.708   3.8939   22.338   5.1488   25.079   5.8430 -2.740702 7.787852 
1 1 1   19   -9    6 o   20.079   4.8424   17.263   7.3617   22.896   6.2930 -5.632519 9.684873 
1 1 1   19   -9    7 o   22.100   5.2937   23.742   8.1628   20.459   6.7426 3.283243 10.58740 
1 1 1   19   -9    8 o   38.492   4.9116   52.831   5.9442   24.154   7.8207 28.67724 9.823280 
1 1 1   19   -9    9 o   17.329   5.3820   17.033   7.2223   17.625   7.9814 -0.5913200 10.76407 
1 1 1   19   -9   10 o   15.694   4.9017   15.846   7.0039   15.543   6.8593 0.3024740 9.803318 
1 1 1   19   -9   11 o   25.822   5.7310   23.932   8.2164   27.712   7.9918 -3.780102 11.46205 
1 1 1   19   -9   12 o   20.426   5.6078   23.553   8.2036   17.299   7.6480 6.254208 11.21560 
1 1 1   19   -9   13 o   18.092   4.9778   14.465   6.1519   21.718   7.8273 -7.253551 9.955564 
1 1 1   19   -9   14 o   13.604   4.5383   14.235   6.6719   12.973   6.1539 1.262360 9.076603 
1 1 1   19   -8    0 o   24.336   3.9852   30.888   4.9283   17.785   6.2642 13.10308 7.970463 
1 1 1   19   -8    1 o   18.143   4.7127   18.356   6.5979   17.929   6.7310 0.4264336 9.425425 
1 1 1   19   -8    2 o   16.660   3.8749   20.204   5.3362   13.116   5.6202 7.088240 7.749892 
1 1 1   19   -8    3 o   31.439   3.7241   34.537   5.0560   28.342   5.4693 6.194439 7.448205 
1 1 1   19   -8    4 o   39.586   3.9515   48.049   5.2334   31.122   5.9219 16.92689 7.903004 
1 1 1   19   -8    5 o   31.636   5.3940   34.048   7.0152   29.224   8.1957 4.823904 10.78807 
1 1 1   19   -8    6 o   48.523   2.8494   49.858   3.6614   47.189   4.3670 2.669579 5.698834 
1 1 1   19   -8    7 o   35.950   3.2345   35.065   4.1592   36.835   4.9546 -1.770241 6.468941 
1 1 1   19   -8    8 o   42.722   4.0888   48.084   5.9534   37.361   5.6064 10.72253 8.177671 
1 1 1   19   -8    9 o   26.086   4.7898   36.706   6.9323   15.466   6.6114 21.23981 9.579521 
1 1 1   19   -8   10 o   36.202   5.7643   38.625   6.3718   33.779   9.6078 4.846439 11.52861 
1 1 1   19   -8   11 o   20.094   5.2657   15.825   7.0517   24.363   7.8220 -8.537971 10.53141 
1 1 1   19   -8   12 o   14.503   4.5182   10.391   4.9691   18.615   7.5475 -8.224561 9.036350 
1 1 1   19   -8   13 o   16.766   4.8690   16.385   6.4849   17.147   7.2645 -0.7617760 9.737940 
1 1 1   19   -8   14 o   28.247   5.9035   33.133   7.9604   23.361   8.7199 9.772583 11.80697 
1 1 1   19   -8   15 o   14.274   4.4755   14.675   6.1409   13.874   6.5123 0.8010530 8.951029 
1 1 1   19   -8   16 o   17.884   5.4325   19.271   8.0607   16.496   7.2850 2.775141 10.86495 
1 1 1   19   -7    0 o   24.273   4.2469   27.510   5.6643   21.037   6.3292 6.472538 8.493723 
1 1 1   19   -7    1 o   44.716   3.1429   41.425   4.4295   48.006   4.4599 -6.581024 6.285832 
1 1 1   19   -7    2 o   28.657   3.9259   25.474   6.2945   31.840   4.6938 -6.366219 7.851878 
1 1 1   19   -7    3 o   22.085   4.3102   18.285   6.6424   25.885   5.4946 -7.600595 8.620409 
1 1 1   19   -7    4 o   18.562   4.5283   22.063   6.8144   15.061   5.9654 7.001385 9.056549 
1 1 1   19   -7    5 o   23.032   4.9205   20.939   6.9242   25.126   6.9930 -4.186701 9.841088 
1 1 1   19   -7    6 o   27.000   4.9805   28.625   7.7570   25.374   6.2489 3.251116 9.960911 
1 1 1   19   -7    7 o   13.357   4.0136   14.052   5.6877   12.661   5.6646 1.391243 8.027299 
1 1 1   19   -7    8 o   24.803   4.6194   25.679   5.3660   23.926   7.5208 1.752426 9.238836 
1 1 1   19   -7    9 o   26.337   4.2756   35.152   4.4385   17.523   7.3092 17.62907 8.551268 
1 1 1   19   -7   10 o   47.728   4.7195   50.678   3.7997   44.777   8.6405 5.900871 9.439069 
1 1 1   19   -7   11 o   49.088   3.5832   51.317   3.9530   46.860   5.9776 4.457664 7.166393 
1 1 1   19   -7   12 o   27.865   5.0213   26.727   6.3208   29.003   7.8039 -2.276548 10.04259 
1 1 1   19   -7   13 o   20.662   5.7090   20.682   8.1706   20.642   7.9757 0.4067039E-01 11.41798 
1 1 1   19   -7   14 o   15.261   4.9130   14.842   6.9108   15.681   6.9851 -0.8390036 9.826058 
1 1 1   19   -7   15 o   18.701   4.9713   21.545   6.9753   15.857   7.0851 5.687971 9.942503 
1 1 1   19   -7   16 f   14.896   4.8395   14.596   6.8360   15.196   6.8521 -0.6001768 9.678942 
1 1 1   19   -7   17 o   18.619   5.0740   19.926   6.8432   17.312   7.4934 2.613897 10.14798 
1 1 1   19   -6    0 o   37.691   3.1796   39.992   4.4001   35.389   4.5910 4.603504 6.359102 
1 1 1   19   -6    1 o   34.142   3.6979   38.058   4.5244   30.226   5.8505 7.832426 7.395864 
1 1 1   19   -6    2 o   52.350   2.8153   53.251   4.2137   51.448   3.7347 1.803608 5.630596 
1 1 1   19   -6    3 o   21.441   4.0396   20.860   5.2003   22.022   6.1832 -1.161499 8.079255 
1 1 1   19   -6    4 o   15.789   4.5548   15.172   6.2731   16.406   6.6057 -1.234022 9.109687 
1 1 1   19   -6    5 o   23.440   3.8744   23.088   4.8897   23.793   6.0114 -0.7051983 7.748891 
1 1 1   19   -6    6 o   17.290   4.6469   15.552   6.4620   19.028   6.6797 -3.476693 9.293893 
1 1 1   19   -6    7 o   29.071   4.5863   29.325   6.5132   28.818   6.4587 0.5069447 9.172653 
1 1 1   19   -6    8 o   38.301   4.1011   53.596   3.3287   23.005   7.4963 30.59075 8.202122 
1 1 1   19   -6    9 o   33.965   5.1012   34.027   4.7289   33.903   9.0404 0.1243744 10.20250 
1 1 1   19   -6   10 o   24.822   4.8748   24.952   5.9322   24.692   7.7371 0.2598553 9.749537 
1 1 1   19   -6   11 o   48.933   3.1930   49.961   4.0169   47.906   4.9645 2.055088 6.386032 
1 1 1   19   -6   12 o   22.801   5.0728   18.959   6.4728   26.642   7.8126 -7.683098 10.14568 
1 1 1   19   -6   13 o   23.772   5.5618   23.306   8.2532   24.237   7.4577 -0.9308605 11.12354 
1 1 1   19   -6   14 o   29.947   5.8083   30.793   8.2973   29.101   8.1303 1.692253 11.61669 
1 1 1   19   -6   15 o   26.783   5.2530   29.843   6.2215   23.723   8.4658 6.120337 10.50605 
1 1 1   19   -6   16 o   22.349   5.8645   24.603   8.6396   20.096   7.9325 4.507687 11.72895 
1 1 1   19   -6   17 o   28.644   4.7836   38.161   5.2139   19.127   8.0216 19.03401 9.567158 
1 1 1   19   -6   18 o   14.775   4.8630   15.975   7.3062   13.576   6.4198 2.398759 9.726016 
1 1 1   19   -5    0 o   36.489   3.1313   37.438   4.2173   35.539   4.6297 1.899014 6.262538 
1 1 1   19   -5    1 o   14.654   3.6755   12.473   4.8088   16.835   5.5600 -4.362005 7.351038 
1 1 1   19   -5    2 o   23.595   3.6805   25.626   4.6129   21.564   5.7364 4.062820 7.361019 
1 1 1   19   -5    3 o   85.391   3.7896   84.109   5.2495   86.673   5.4668 -2.564018 7.579111 
1 1 1   19   -5    4 o   14.153   4.2086   13.559   5.9507   14.746   5.9529 -1.187344 8.417109 
1 1 1   19   -5    5 o   22.472   3.9426   21.817   5.1780   23.128   5.9467 -1.311281 7.885105 
1 1 1   19   -5    6 o   57.626   3.3812   63.907   4.9040   51.344   4.6563 12.56368 6.762459 
1 1 1   19   -5    7 o   33.415   4.1724   35.137   5.2401   31.693   6.4944 3.444233 8.344783 
1 1 1   19   -5    8 o   34.327   3.3305   31.792   4.2612   36.863   5.1198 -5.070896 6.661074 
1 1 1   19   -5    9 f   19.271   4.6026   18.069   5.9525   20.474   7.0216 -2.404078 9.205216 
1 1 1   19   -5   10 o   24.083   4.8013   22.645   5.9945   25.520   7.5018 -2.874878 9.602671 
1 1 1   19   -5   11 o   28.594   4.5685   26.430   5.8698   30.757   7.0021 -4.326946 9.136922 
1 1 1   19   -5   12 o   18.487   4.8619   15.780   6.1187   21.194   7.5574 -5.413857 9.723805 
1 1 1   19   -5   13 o   25.963   5.4304   26.016   8.3153   25.909   6.9868 0.1074848 10.86089 
1 1 1   19   -5   14 o   34.408   5.1499   42.554   6.6341   26.261   7.8788 16.29315 10.29987 
1 1 1   19   -5   15 o   21.657   4.6391   27.267   6.1226   16.048   6.9713 11.21863 9.278196 
1 1 1   19   -5   16 f   20.205   5.5718   25.290   8.6591   15.120   7.0144 10.17020 11.14365 
1 1 1   19   -5   17 o   26.126   4.8349   33.835   5.5081   18.416   7.9476 15.41891 9.669735 
1 1 1   19   -5   18 o   21.891   5.8542   25.717   8.8715   18.064   7.6409 7.652716 11.70844 
1 1 1   19   -5   19 o   19.857   4.4601   26.799   6.3977   12.914   6.2162 13.88503 8.920287 
1 1 1   19   -5   20 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   -4    0 o   39.207   2.6414   41.790   3.8701   36.624   3.5960 5.165413 5.282883 
1 1 1   19   -4    1 o   94.916   4.0419   91.844   5.7443   97.989   5.6877 -6.144226 8.083717 
1 1 1   19   -4    2 o   48.966   2.7977   50.894   4.0083   47.038   3.9042 3.855919 5.595476 
1 1 1   19   -4    3 o   60.060   2.6442   63.780   3.7501   56.341   3.7289 7.438362 5.288457 
1 1 1   19   -4    4 o   30.319   3.7123   35.368   4.9057   25.270   5.5729 10.09822 7.424535 
1 1 1   19   -4    5 o   21.004   4.3754   19.534   5.2548   22.474   6.9973 -2.939917 8.750716 
1 1 1   19   -4    6 o   63.801   3.2097   67.810   4.6370   59.791   4.4392 8.019081 6.419369 
1 1 1   19   -4    7 o  112.221   5.1070  114.762   7.0253  109.681   7.4141 5.081009 10.21390 
1 1 1   19   -4    8 o   57.624   2.7794   57.571   3.5158   57.677   4.3057 -0.1058960 5.558801 
1 1 1   19   -4    9 f   40.405   3.1527   41.424   4.0018   39.386   4.8727 2.037441 6.305354 
1 1 1   19   -4   10 f   16.939   4.4669   12.566   5.3979   21.313   7.1188 -8.746249 8.933887 
1 1 1   19   -4   11 o   29.863   4.1008   40.835   4.0247   18.890   7.1463 21.94528 8.201655 
1 1 1   19   -4   12 o   17.667   4.6843   19.013   6.3872   16.320   6.8538 2.692989 9.368630 
1 1 1   19   -4   13 o   43.037   5.4172   46.177   5.6684   39.897   9.2334 6.279655 10.83447 
1 1 1   19   -4   14 o   17.699   5.1394   17.266   7.4488   18.133   7.0831 -0.8671951 10.27887 
1 1 1   19   -4   15 o   14.983   4.4680   15.573   6.1799   14.394   6.4546 1.178581 8.936084 
1 1 1   19   -4   16 o   52.349   4.2500   52.239   6.2487   52.460   5.7623 -0.2212753 8.500040 
1 1 1   19   -4   17 f   15.371   4.6935   15.070   6.2616   15.673   6.9934 -0.6029530 9.387000 
1 1 1   19   -4   18 o   18.807   5.5014   16.170   7.3482   21.444   8.1893 -5.273291 11.00272 
1 1 1   19   -4   19 o   25.818   5.3173   26.384   6.6762   25.252   8.2778 1.132318 10.63451 
1 1 1   19   -4   20 o   39.061   4.8753   37.162   5.8629   40.961   7.7911 -3.798859 9.750626 
1 1 1   19   -4   21 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   -3    0 o   99.366   3.7698   98.645   6.2840  100.086   4.1663 -1.440636 7.539647 
1 1 1   19   -3    1 o  111.146   5.3286  140.246   6.8247   82.047   8.1854 58.19877 10.65722 
1 1 1   19   -3    2 o   54.606   2.9740   57.513   3.8873   51.700   4.5019 5.813358 5.947921 
1 1 1   19   -3    3 o   45.189   2.9160   44.616   4.0304   45.762   4.2154 -1.145645 5.832101 
1 1 1   19   -3    4 o   48.098   2.8465   48.154   4.2167   48.041   3.8248 0.1133308 5.692978 
1 1 1   19   -3    5 o   30.323   3.3571   33.257   3.7350   27.388   5.5794 5.868685 6.714163 
1 1 1   19   -3    6 o   28.138   3.8718   39.370   4.6051   16.906   6.2255 22.46399 7.743613 
1 1 1   19   -3    7 o   24.491   4.2194   27.228   4.3498   21.753   7.2313 5.475166 8.438749 
1 1 1   19   -3    8 o   95.844   4.2415   94.144   6.4605   97.543   5.4974 -3.399406 8.482940 
1 1 1   19   -3    9 o   45.250   3.2989   43.919   4.9697   46.581   4.3398 -2.662575 6.597900 
1 1 1   19   -3   10 f   30.129   3.9136   31.275   4.5833   28.983   6.3450 2.292557 7.827243 
1 1 1   19   -3   11 o   72.685   3.3537   72.154   4.7548   73.215   4.7309 -1.061111 6.707390 
1 1 1   19   -3   12 o   35.303   3.6403   33.661   4.9971   36.945   5.2948 -3.284214 7.280522 
1 1 1   19   -3   13 o   39.440   3.3219   35.704   4.4206   43.177   4.9596 -7.472942 6.643707 
1 1 1   19   -3   14 o   38.067   4.5147   36.868   7.1263   39.266   5.5449 -2.397831 9.029375 
1 1 1   19   -3   15 o   31.989   4.2240   29.348   5.5797   34.630   6.3431 -5.281399 8.447913 
1 1 1   19   -3   16 o   60.391   3.7751   60.793   5.7015   59.990   4.9497 0.8037872 7.550285 
1 1 1   19   -3   17 o   51.173   3.3914   53.799   3.9636   48.547   5.5042 5.251945 6.782831 
1 1 1   19   -3   18 o   48.983   4.8929   51.012   7.0202   46.953   6.8174 4.058956 9.785766 
1 1 1   19   -3   19 o   18.788   5.1694   17.996   6.5966   19.580   7.9610 -1.583187 10.33888 
1 1 1   19   -3   20 o   38.632   4.5338   39.482   5.0070   37.783   7.5598 1.699303 9.067544 
1 1 1   19   -3   21 o   22.740   6.1572   25.563   9.1309   19.916   8.2625 5.647255 12.31437 
1 1 1   19   -3   22 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   -2    0 o   56.999   2.6744   55.994   4.1845   58.005   3.3317 -2.010796 5.348890 
1 1 1   19   -2    1 f   13.070   3.8307   14.583   5.9785   11.557   4.7911 3.026333 7.661378 
1 1 1   19   -2    2 o   63.881   3.0739   63.502   4.2479   64.260   4.4443 -0.7581062 6.147898 
1 1 1   19   -2    3 o   53.100   2.7775   51.172   4.1274   55.029   3.7178 -3.857700 5.554961 
1 1 1   19   -2    4 o   68.956   2.9110   69.216   4.4391   68.697   3.7671 0.5187454 5.822086 
1 1 1   19   -2    5 o   76.274   3.2493   76.394   5.0493   76.154   4.0909 0.2396851 6.498526 
1 1 1   19   -2    6 o   76.919   3.2343   78.972   4.7789   74.867   4.3593 4.104866 6.468540 
1 1 1   19   -2    7 o   45.019   2.8778   52.384   3.3110   37.653   4.7079 14.73092 5.755599 
1 1 1   19   -2    8 o   48.117   3.5029   58.379   4.7312   37.855   5.1670 20.52436 7.005870 
1 1 1   19   -2    9 o   29.975   3.6779   46.377   4.3824   13.573   5.9077 32.80461 7.355762 
1 1 1   19   -2   10 o   34.315   3.8631   46.974   3.4930   21.657   6.8915 25.31734 7.726199 
1 1 1   19   -2   11 o   72.345   2.7940   77.314   3.8833   67.377   4.0180 9.936676 5.587914 
1 1 1   19   -2   12 o   38.616   2.9467   36.569   4.2049   40.664   4.1294 -4.095631 5.893437 
1 1 1   19   -2   13 o   24.689   5.4581   24.155   5.7777   25.223   9.2618 -1.067816 10.91619 
1 1 1   19   -2   14 o   40.992   5.1165   42.644   5.9083   39.340   8.3549 3.304131 10.23293 
1 1 1   19   -2   15 o   47.084   4.7054   69.245   4.1438   24.922   8.4494 44.32278 9.410823 
1 1 1   19   -2   16 o   24.017   4.4905   31.694   5.7290   16.339   6.9165 15.35508 8.981089 
1 1 1   19   -2   17 o   21.573   4.7314   25.619   6.1425   17.528   7.1981 8.091400 9.462704 
1 1 1   19   -2   18 o   47.106   4.7253   55.461   6.2591   38.752   7.0807 16.70868 9.450553 
1 1 1   19   -2   19 o   32.787   4.8642   31.205   5.8176   34.369   7.7972 -3.164108 9.728345 
1 1 1   19   -2   20 o   19.232   5.1359   18.751   6.5226   19.714   7.9351 -0.9629116 10.27175 
1 1 1   19   -2   21 o   25.126   6.1613   26.539   9.0286   23.713   8.3864 2.826025 12.32263 
1 1 1   19   -2   22 o   24.914   6.1125   31.044   9.2010   18.784   8.0495 12.26021 12.22507 
1 1 1   19   -2   23 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   -1    0 o   56.804   2.9387   56.449   4.2673   57.160   4.0415 -0.7108765 5.877407 
1 1 1   19   -1    1 o   44.030   2.5686   45.999   3.9805   42.061   3.2475 3.938099 5.137219 
1 1 1   19   -1    2 o   67.665   2.3719   69.060   2.9757   66.271   3.6944 2.788330 4.743794 
1 1 1   19   -1    3 o   45.088   2.1689   42.245   3.0243   47.931   3.1097 -5.686684 4.337759 
1 1 1   19   -1    4 o   21.862   4.4121   20.987   6.8553   22.738   5.5561 -1.750996 8.824127 
1 1 1   19   -1    5 o   79.072   3.1701   79.495   5.1068   78.649   3.7577 0.8466873 6.340272 
1 1 1   19   -1    6 o  106.584   3.9974  110.851   6.0673  102.316   5.2061 8.534859 7.994746 
1 1 1   19   -1    7 o   60.156   3.1849   63.231   4.7607   57.081   4.2320 6.149944 6.369741 
1 1 1   19   -1    8 o   47.189   3.0387   54.915   4.0385   39.464   4.5416 15.45074 6.077482 
1 1 1   19   -1    9 o   20.245   4.2185   23.300   5.3486   17.189   6.5249 6.111494 8.436900 
1 1 1   19   -1   10 o   44.667   3.0010   47.085   3.6500   42.249   4.7646 4.835949 6.001999 
1 1 1   19   -1   11 o   52.533   3.1834   54.871   3.9845   50.195   4.9660 4.676266 6.366880 
1 1 1   19   -1   12 o  101.710   3.9894  105.429   5.0968   97.991   6.1387 7.437561 7.978757 
1 1 1   19   -1   13 o   47.053   3.1846   43.511   4.3108   50.595   4.6886 -7.083580 6.369120 
1 1 1   19   -1   14 o   35.415   3.9734   30.530   5.6442   40.300   5.5942 -9.770521 7.946852 
1 1 1   19   -1   15 o   59.192   4.1315   54.985   6.6700   63.400   4.8774 -8.414986 8.262991 
1 1 1   19   -1   16 o   68.654   3.3897   65.527   4.4302   71.782   5.1316 -6.254562 6.779397 
1 1 1   19   -1   17 o   37.030   5.1245   36.454   7.5370   37.606   6.9453 -1.152176 10.24909 
1 1 1   19   -1   18 o   14.567   4.5342   11.116   5.1731   18.019   7.4481 -6.902356 9.068369 
1 1 1   19   -1   19 o   22.693   5.2821   21.645   6.8568   23.741   8.0367 -2.095497 10.56428 
1 1 1   19   -1   20 o   19.555   5.5209   23.121   8.4576   15.988   7.0986 7.132695 11.04184 
1 1 1   19   -1   21 o   20.248   5.9139   16.834   7.5091   23.662   9.1383 -6.827726 11.82777 
1 1 1   19   -1   22 o   20.418   5.6028   26.154   8.9189   14.681   6.7836 11.47305 11.20553 
1 1 1   19   -1   23 o   13.977   4.5516   13.357   6.0136   14.597   6.8340 -1.240425 9.103119 
1 1 1   19    0    0 o  107.778   4.1669  115.357   6.9376  100.200   4.6176 15.15654 8.333785 
1 1 1   19    0    1 o   97.176   3.3426  111.604   4.1665   82.748   5.2280 28.85592 6.685203 
1 1 1   19    0    2 o   94.834   5.1154  121.746   7.4982   67.922   6.9603 53.82405 10.23075 
1 1 1   19    0    3 o   90.554   3.8173   90.802   5.7684   90.307   5.0013 0.4952316 7.634602 
1 1 1   19    0    4 o  106.933   4.4315  103.356   6.7260  110.509   5.7720 -7.152710 8.863084 
1 1 1   19    0    5 o   91.831   3.2129   89.536   3.9201   94.126   5.0915 -4.589661 6.425784 
1 1 1   19    0    6 o  109.876   4.1902  109.854   5.7895  109.898   6.0590 -0.4399872E-01 8.380357 
1 1 1   19    0    7 o   55.433   2.9505   59.640   3.3201   51.227   4.8784 8.412289 5.901028 
1 1 1   19    0    8 o   20.250   4.0014   24.800   5.2561   15.700   6.0349 9.099718 8.002868 
1 1 1   19    0    9 o   15.778   4.5457   16.633   6.6870   14.923   6.1594 1.710165 9.091453 
1 1 1   19    0   10 o   42.660   2.9005   43.092   3.8604   42.228   4.3300 0.8646431 5.800972 
1 1 1   19    0   11 o   37.409   3.4244   40.344   3.8719   34.473   5.6492 5.871655 6.848768 
1 1 1   19    0   12 o   53.559   2.8851   49.422   3.8278   57.695   4.3179 -8.272987 5.770298 
1 1 1   19    0   13 o   42.297   3.1992   41.372   4.0988   43.223   4.9131 -1.851147 6.398347 
1 1 1   19    0   14 o   55.172   3.0443   55.377   3.8485   54.968   4.7181 0.4096298 6.088624 
1 1 1   19    0   15 o   58.436   3.3740   56.902   4.4812   59.970   5.0452 -3.068222 6.747972 
1 1 1   19    0   16 o   72.642   3.5961   75.049   4.2540   70.236   5.7993 4.813232 7.192246 
1 1 1   19    0   17 o   37.728   4.8590   36.358   7.3841   39.097   6.3177 -2.738338 9.717923 
1 1 1   19    0   18 o   22.302   4.2973   30.749   5.8068   13.855   6.3363 16.89362 8.594589 
1 1 1   19    0   19 o   48.513   3.7185   54.330   4.0229   42.697   6.2550 11.63326 7.437016 
1 1 1   19    0   20 f   24.132   6.0093   26.271   8.5563   21.993   8.4403 4.278334 12.01865 
1 1 1   19    0   21 o   23.730   5.8897   20.290   8.2743   27.169   8.3839 -6.878645 11.77939 
1 1 1   19    0   22 o   19.056   5.2513   18.274   6.7831   19.838   8.0184 -1.563475 10.50258 
1 1 1   19    0   23 o   12.425   4.0860   13.568   6.0176   11.282   5.5290 2.286190 8.171970 
1 1 1   19    0   24 o   17.396   5.4019   15.299   6.3612   19.492   8.7325 -4.192513 10.80375 
1 1 1   19    1    0 f   86.734   3.7921  103.093   5.4662   70.375   5.2574 32.71754 7.584179 
1 1 1   19    1    1 o   48.824   2.7079   55.586   4.1812   42.061   3.4421 13.52472 5.415759 
1 1 1   19    1    2 o   55.485   2.8736   62.023   4.6059   48.947   3.4375 13.07626 5.747231 
1 1 1   19    1    3 o   40.977   2.1844   41.734   2.8251   40.220   3.3326 1.514950 4.368898 
1 1 1   19    1    4 o   96.542   2.8824   97.654   4.0936   95.429   4.0590 2.225502 5.764842 
1 1 1   19    1    5 o   63.718   2.6533   65.096   3.8754   62.339   3.6250 2.756538 5.306564 
1 1 1   19    1    6 o   93.850   3.6883   93.938   5.6035   93.762   4.7975 0.1761475 7.376684 
1 1 1   19    1    7 o   83.789   3.0421   84.107   4.6167   83.472   3.9628 0.6347809 6.084240 
1 1 1   19    1    8 o   27.424   3.5797   30.073   4.0002   24.775   5.9376 5.298386 7.159322 
1 1 1   19    1    9 o   61.084   2.5555   58.955   3.5660   63.213   3.6614 -4.257408 5.111003 
1 1 1   19    1   10 o   72.897   2.6593   73.523   4.0551   72.272   3.4416 1.250374 5.318656 
1 1 1   19    1   11 o   60.198   3.2811   63.157   4.4804   57.238   4.7947 5.918556 6.562256 
1 1 1   19    1   12 o   14.765   4.3007   17.088   6.3930   12.442   5.7544 4.646401 8.601377 
1 1 1   19    1   13 o   75.027   3.6161   74.029   4.7288   76.025   5.4719 -1.996193 7.232150 
1 1 1   19    1   14 o   58.504   3.2622   50.741   4.6224   66.268   4.6044 -15.52703 6.524333 
1 1 1   19    1   15 o   58.200   3.2956   58.796   4.6643   57.604   4.6571 1.192184 6.591216 
1 1 1   19    1   16 o   23.432   5.9507   20.999   8.0743   25.865   8.7434 -4.865444 11.90134 
1 1 1   19    1   17 o   26.762   4.8710   26.875   6.2731   26.650   7.4535 0.2252159 9.742019 
1 1 1   19    1   18 o   64.819   3.3514   67.678   3.9022   61.959   5.4497 5.719353 6.702714 
1 1 1   19    1   19 o   46.419   4.2753   45.141   6.6449   47.697   5.3814 -2.556324 8.550682 
1 1 1   19    1   20 o   16.539   4.9320   14.402   6.2630   18.676   7.6206 -4.274529 9.863991 
1 1 1   19    1   21 o   34.246   4.5075   29.107   6.4133   39.385   6.3355 -10.27840 9.014938 
1 1 1   19    1   22 o   17.453   4.8552   19.827   6.8815   15.079   6.8510 4.747936 9.710359 
1 1 1   19    1   23 o   15.101   4.6503   16.510   6.7259   13.693   6.4236 2.817815 9.300566 
1 1 1   19    1   24 o   13.517   4.3597   14.344   6.2134   12.690   6.1173 1.653672 8.719401 
1 1 1   19    1   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2    0 o  147.188   5.4568  144.656   9.3923  149.720   5.5580 -5.064499 10.91358 
1 1 1   19    2    1 o  186.893   7.5542  185.082   12.742  188.704   8.1185 -3.621948 15.10836 
1 1 1   19    2    2 o  144.039   4.9713  148.241   7.6023  139.837   6.4078 8.403992 9.942535 
1 1 1   19    2    3 o   89.001   4.0245  104.397   5.7957   73.605   5.5853 30.79173 8.049009 
1 1 1   19    2    4 o  102.178   3.5750  105.519   5.8622   98.837   4.0934 6.682129 7.149958 
1 1 1   19    2    5 o   36.269   2.9273   35.909   4.5827   36.630   3.6436 -0.7213631 5.854629 
1 1 1   19    2    6 o   70.140   2.4863   68.446   3.3426   71.834   3.6816 -3.388374 4.972618 
1 1 1   19    2    7 o   53.903   2.9016   54.226   4.5003   53.580   3.6639 0.6462936 5.803161 
1 1 1   19    2    8 o   48.913   3.0252   55.823   4.3710   42.002   4.1836 13.82056 6.050443 
1 1 1   19    2    9 o   94.708   3.6186   97.356   5.2344   92.061   4.9979 5.295242 7.237226 
1 1 1   19    2   10 o  139.859   5.6137  138.427   8.3537  141.290   7.5015 -2.863327 11.22744 
1 1 1   19    2   11 o   55.746   3.0007   57.972   3.7770   53.519   4.6637 4.453499 6.001345 
1 1 1   19    2   12 o   28.752   3.9650   36.103   4.2396   21.401   6.7016 14.70175 7.930092 
1 1 1   19    2   13 o   69.475   3.3730   59.841   4.8238   79.110   4.7160 -19.26871 6.746070 
1 1 1   19    2   14 f   69.364   3.0841   70.451   4.3066   68.276   4.4159 2.175842 6.168236 
1 1 1   19    2   15 o   25.899   4.5593   19.427   6.5743   32.370   6.3187 -12.94305 9.118506 
1 1 1   19    2   16 f   45.880   4.2812   61.842   3.7879   29.917   7.6790 31.92441 8.562424 
1 1 1   19    2   17 o   98.317   4.8189  100.301   7.5260   96.334   6.0203 3.966469 9.637699 
1 1 1   19    2   18 o   32.748   4.4686   21.943   6.8114   43.554   5.7861 -21.61098 8.937209 
1 1 1   19    2   19 o   14.366   4.5338   14.175   6.2184   14.557   6.5994 -0.3815079 9.067574 
1 1 1   19    2   20 o   48.881   4.2054   47.541   4.5934   50.221   7.0458 -2.680439 8.410851 
1 1 1   19    2   21 o   15.720   4.5931   17.568   6.5356   13.872   6.4556 3.696507 9.186287 
1 1 1   19    2   22 o   23.334   5.3023   21.384   6.8906   25.284   8.0610 -3.899876 10.60467 
1 1 1   19    2   23 o   18.696   5.1787   19.402   7.0640   17.990   7.5747 1.411777 10.35744 
1 1 1   19    2   24 o   31.405   5.7498   34.435   5.5429   28.375   10.076 6.060335 11.49965 
1 1 1   19    2   25 o   24.784   5.5436   28.884   7.4041   20.684   8.2525 8.200041 11.08714 
1 1 1   19    2   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3    0 o  144.657   5.5922  144.452   9.4226  144.862   6.0253 -0.4103088 11.18437 
1 1 1   19    3    1 o   85.731   3.3147   86.298   5.5262   85.164   3.6621 1.133865 6.629497 
1 1 1   19    3    2 o   47.238   2.3844   49.554   3.4228   44.923   3.3206 4.631798 4.768854 
1 1 1   19    3    3 o  119.339   3.0396  114.246   4.4332  124.432   4.1597 -10.18610 6.079179 
1 1 1   19    3    4 o  112.875   3.3873  111.538   4.7068  114.213   4.8726 -2.674744 6.774679 
1 1 1   19    3    5 o   78.842   3.1729   80.946   4.7726   76.738   4.1822 4.207954 6.345771 
1 1 1   19    3    6 o   31.143   2.7099   31.086   3.3852   31.199   4.2325 -0.1131496 5.419759 
1 1 1   19    3    7 o   21.758   5.0242   25.307   7.0968   18.210   7.1137 7.096951 10.04833 
1 1 1   19    3    8 o   69.013   3.1373   68.923   5.0434   69.102   3.7329 -0.1787491 6.274604 
1 1 1   19    3    9 o   85.462   3.3960   83.332   5.4815   87.592   4.0105 -4.260605 6.792011 
1 1 1   19    3   10 o   48.996   3.5905   60.102   4.7191   37.889   5.4127 22.21287 7.181069 
1 1 1   19    3   11 o   44.314   3.1480   45.739   3.9480   42.888   4.9044 2.851536 6.295968 
1 1 1   19    3   12 o  106.066   4.6074   97.363   7.0931  114.769   5.8823 -17.40564 9.214863 
1 1 1   19    3   13 o   65.114   2.5683   62.975   3.9766   67.254   3.2515 -4.279369 5.136647 
1 1 1   19    3   14 o   51.472   2.9416   51.451   4.1002   51.493   4.2190 -0.4198074E-01 5.883110 
1 1 1   19    3   15 o   79.646   3.7521   82.055   4.8388   77.237   5.7358 4.818375 7.504233 
1 1 1   19    3   16 o   38.867   3.6694   37.347   4.7161   40.386   5.6228 -3.039055 7.338760 
1 1 1   19    3   17 o   42.344   3.6672   46.572   3.9178   38.117   6.2004 8.454742 7.334436 
1 1 1   19    3   18 o   20.490   5.0058   19.198   6.6073   21.783   7.5218 -2.585201 10.01168 
1 1 1   19    3   19 o   47.678   3.4735   46.497   4.4884   48.860   5.3025 -2.362526 6.947082 
1 1 1   19    3   20 o   33.359   4.5461   35.582   5.6739   31.136   7.1047 4.446188 9.092273 
1 1 1   19    3   21 o   27.458   5.8068   27.115   8.7919   27.801   7.5879 -0.6866436 11.61354 
1 1 1   19    3   22 f   26.991   6.0083   28.087   8.9520   25.894   8.0162 2.193224 12.01657 
1 1 1   19    3   23 o   15.405   4.8178   14.944   6.6062   15.867   7.0144 -0.9227943 9.635533 
1 1 1   19    3   24 o   25.124   5.4987   23.502   6.9615   26.747   8.5136 -3.245380 10.99739 
1 1 1   19    3   25 o   25.173   5.5562   27.909   7.2065   22.437   8.4589 5.472569 11.11242 
1 1 1   19    3   26 o   14.826   4.7814   13.556   6.1523   16.095   7.3209 -2.539302 9.562706 
1 1 1   19    4    0 o   95.722   3.1028   93.764   4.8006   97.681   3.9324 -3.916763 6.205604 
1 1 1   19    4    1 o  154.065   5.3525  154.276   8.8836  153.853   5.9730 0.4232330 10.70493 
1 1 1   19    4    2 o   72.838   2.6556   67.328   3.5465   78.349   3.9536 -11.02050 5.311127 
1 1 1   19    4    3 o   29.358   3.2704   28.274   5.4063   30.442   3.6818 -2.168640 6.540888 
1 1 1   19    4    4 o   58.858   2.1636   59.761   2.7237   57.954   3.3624 1.806976 4.327203 
1 1 1   19    4    5 f   41.373   2.1403   40.430   2.8610   42.317   3.1840 -1.886467 4.280568 
1 1 1   19    4    6 o   66.847   2.3380   66.213   3.3414   67.480   3.2711 -1.266479 4.676045 
1 1 1   19    4    7 o  124.761   4.6990  126.556   7.7906  122.967   5.2565 3.588524 9.398040 
1 1 1   19    4    8 f  106.906   3.6858  105.804   6.0467  108.008   4.2165 -2.203598 7.371649 
1 1 1   19    4    9 o   52.119   3.0150   55.164   4.6536   49.074   3.8347 6.089924 6.030035 
1 1 1   19    4   10 o   36.838   3.7218   37.908   5.8969   35.769   4.5426 2.138577 7.443699 
1 1 1   19    4   11 o   56.005   2.8171   54.139   3.5950   57.870   4.3383 -3.731434 5.634270 
1 1 1   19    4   12 o   33.310   3.9400   21.712   6.4231   44.909   4.5648 -23.19673 7.879978 
1 1 1   19    4   13 o   48.768   3.2066   49.949   4.3263   47.587   4.7341 2.362846 6.413152 
1 1 1   19    4   14 o   37.154   3.1048   39.754   4.4150   34.555   4.3667 5.198662 6.209688 
1 1 1   19    4   15 o   68.473   3.5425   65.539   5.2350   71.407   4.7740 -5.867432 7.084973 
1 1 1   19    4   16 o   72.217   3.7657   73.898   4.6683   70.537   5.9102 3.360367 7.531453 
1 1 1   19    4   17 o   21.155   4.7453   25.425   6.5954   16.885   6.8243 8.539700 9.490544 
1 1 1   19    4   18 o   43.959   4.4367   39.255   7.2311   48.663   5.1428 -9.408306 8.873405 
1 1 1   19    4   19 o   19.374   5.1998   16.848   6.6936   21.899   7.9593 -5.050760 10.39970 
1 1 1   19    4   20 o   35.581   4.3605   22.083   7.1343   49.080   5.0159 -26.99710 8.721091 
1 1 1   19    4   21 o   14.221   4.4129   14.618   6.1939   13.824   6.2873 0.7936668 8.825783 
1 1 1   19    4   22 o   24.278   6.0061   19.448   7.0864   29.109   9.6992 -9.661512 12.01216 
1 1 1   19    4   23 o   22.314   5.2485   20.415   7.0146   24.214   7.8091 -3.799475 10.49703 
1 1 1   19    4   24 o   26.961   6.1356   28.925   9.0658   24.996   8.2699 3.928482 12.27116 
1 1 1   19    4   25 o   15.721   5.1904   12.208   5.6631   19.233   8.7000 -7.025233 10.38077 
1 1 1   19    4   26 o   16.792   5.0248   15.397   6.4370   18.187   7.7174 -2.790844 10.04954 
1 1 1   19    4   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    5    0 o  113.592   3.7835  114.434   5.9261  112.749   4.7055 1.685234 7.567005 
1 1 1   19    5    1 o  129.758   3.5203  126.901   5.0672  132.614   4.8880 -5.712303 7.040544 
1 1 1   19    5    2 o   81.168   2.7665   80.392   4.4572   81.943   3.2785 -1.551170 5.533080 
1 1 1   19    5    3 o   41.863   2.5255   39.813   4.1590   43.914   2.8663 -4.100803 5.051046 
1 1 1   19    5    4 o   93.824   3.2831   97.720   5.1465   89.928   4.0777 7.791130 6.566131 
1 1 1   19    5    5 o   87.390   2.9593   90.162   4.0362   84.617   4.3288 5.545250 5.918611 
1 1 1   19    5    6 o  152.926   4.9454  152.290   8.1383  153.561   5.6211 -1.270813 9.890827 
1 1 1   19    5    7 o  119.683   3.3644  113.362   4.6625  126.004   4.8516 -12.64143 6.728765 
1 1 1   19    5    8 o   25.289   3.5199   29.489   4.0538   21.089   5.7555 8.399845 7.039804 
1 1 1   19    5    9 o   58.548   2.8131   50.622   4.1327   66.474   3.8178 -15.85229 5.626251 
1 1 1   19    5   10 o  130.630   5.1501  132.279   8.3069  128.982   6.0903 3.296875 10.30026 
1 1 1   19    5   11 o   37.688   3.0666   38.165   4.2120   37.210   4.4582 0.9545212 6.133175 
1 1 1   19    5   12 o   34.071   3.6813   34.326   4.9047   33.817   5.4912 0.5090981 7.362681 
1 1 1   19    5   13 o  110.901   4.0091  115.838   5.5662  105.965   5.7714 9.872688 8.018222 
1 1 1   19    5   14 o   89.141   3.5609   91.592   4.7356   86.689   5.3193 4.903526 7.121794 
1 1 1   19    5   15 o   56.592   4.4120   29.489   7.2807   83.696   4.9853 -54.20645 8.823940 
1 1 1   19    5   16 o   61.827   3.2295   60.143   4.5945   63.511   4.5398 -3.368092 6.459071 
1 1 1   19    5   17 o   80.191   3.4945   82.369   4.6337   78.013   5.2321 4.355362 6.989030 
1 1 1   19    5   18 f   17.116   4.4676   21.225   6.6630   13.008   5.9533 8.217147 8.935202 
1 1 1   19    5   19 o   55.750   3.2740   58.368   4.0117   53.133   5.1751 5.234566 6.547936 
1 1 1   19    5   20 o   62.658   3.3588   65.840   4.1900   59.475   5.2508 6.365841 6.717680 
1 1 1   19    5   21 o   60.841   3.3626   59.844   4.2819   61.839   5.1861 -1.994846 6.725293 
1 1 1   19    5   22 o   41.979   4.6382   52.115   4.4503   31.844   8.1392 20.27087 9.276439 
1 1 1   19    5   23 o   34.504   4.6499   26.838   6.9269   42.170   6.2052 -15.33261 9.299862 
1 1 1   19    5   24 o   15.927   4.7719   13.579   5.9821   18.275   7.4362 -4.695591 9.543746 
1 1 1   19    5   25 f   34.118   6.1743   35.687   8.8523   32.548   8.6096 3.138435 12.34860 
1 1 1   19    5   26 f   25.801   5.6363   25.363   7.5547   26.239   8.3666 -0.8764172 11.27269 
1 1 1   19    5   27 o   16.215   5.2358   14.895   6.4876   17.535   8.2200 -2.639950 10.47168 
1 1 1   19    6    0 o  117.220   4.0099  119.131   6.1050  115.310   5.2007 3.821396 8.019857 
1 1 1   19    6    1 o  125.863   3.9545  138.252   5.4066  113.475   5.7725 24.77680 7.909089 
1 1 1   19    6    2 o   62.777   2.6149   62.645   4.1937   62.909   3.1248 -0.2641907 5.229832 
1 1 1   19    6    3 o   66.747   2.5662   68.836   4.0309   64.657   3.1769 4.179070 5.132379 
1 1 1   19    6    4 o  107.645   4.0685  110.512   6.8650  104.777   4.3685 5.735008 8.137055 
1 1 1   19    6    5 o   70.163   2.3620   71.572   3.2751   68.755   3.4044 2.817230 4.724015 
1 1 1   19    6    6 o  122.769   3.2554  123.999   4.5095  121.538   4.6961 2.461533 6.510715 
1 1 1   19    6    7 o   90.815   2.5412   92.745   3.4463   88.886   3.7354 3.859146 5.082343 
1 1 1   19    6    8 o   31.935   2.7765   33.297   3.5276   30.573   4.2887 2.723303 5.553051 
1 1 1   19    6    9 o   70.924   2.3761   68.794   3.2806   73.054   3.4383 -4.260239 4.752281 
1 1 1   19    6   10 o  113.371   4.7204   75.095   7.4334  151.648   5.8202 -76.55269 9.440896 
1 1 1   19    6   11 o   14.736   4.0496   16.657   5.9437   12.816   5.5019 3.840784 8.099293 
1 1 1   19    6   12 o   37.914   3.6777   18.748   6.4694   57.080   3.5000 -38.33236 7.355483 
1 1 1   19    6   13 o  151.291   5.1429  154.331   6.8966  148.250   7.6312 6.081635 10.28581 
1 1 1   19    6   14 o   85.307   3.2099   87.822   4.0698   82.792   4.9650 5.029747 6.419853 
1 1 1   19    6   15 o   57.582   3.0315   59.432   4.0821   55.731   4.4830 3.700523 6.063095 
1 1 1   19    6   16 o   50.441   3.8699   22.062   7.2373   78.819   2.7433 -56.75709 7.739732 
1 1 1   19    6   17 o   31.660   4.0033   14.510   6.1229   48.810   5.1590 -34.29953 8.006541 
1 1 1   19    6   18 o   58.612   4.8362   34.642   7.0249   82.581   6.6488 -47.93908 9.672411 
1 1 1   19    6   19 o   41.519   4.0283   15.106   6.5180   67.933   4.7356 -52.82618 8.056676 
1 1 1   19    6   20 o   21.681   4.7302   14.231   6.1173   29.131   7.2164 -14.89941 9.460314 
1 1 1   19    6   21 o   49.029   4.2352   50.259   6.1189   47.799   5.8571 2.459938 8.470338 
1 1 1   19    6   22 o   51.457   3.9253   62.216   4.2140   40.697   6.6238 21.51971 7.850587 
1 1 1   19    6   23 o   18.003   5.0721   15.076   6.3843   20.930   7.8832 -5.854418 10.14411 
1 1 1   19    6   24 o   19.965   5.1572   23.747   6.9262   16.182   7.6429 7.564596 10.31441 
1 1 1   19    6   25 o   26.387   5.7013   15.242   6.6666   37.531   9.2507 -22.28914 11.40258 
1 1 1   19    6   26 o   22.706   6.2639   23.636   9.0762   21.776   8.6352 1.859980 12.52772 
1 1 1   19    6   27 o   22.994   5.7445   25.607   7.7924   20.381   8.4424 5.225731 11.48897 
1 1 1   19    6   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    7    0 o   70.898   2.3618   75.520   3.2140   66.275   3.4616 9.244469 4.723624 
1 1 1   19    7    1 o   83.609   2.5517   82.709   3.9016   84.509   3.2896 -1.799622 5.103333 
1 1 1   19    7    2 o  167.441   5.2703  179.987   7.0204  154.895   7.8624 25.09219 10.54056 
1 1 1   19    7    3 o   39.530   2.1954   35.937   3.2008   43.123   3.0056 -7.186161 4.390784 
1 1 1   19    7    4 o   60.466   2.8535   65.396   4.5755   55.536   3.4110 9.859844 5.707030 
1 1 1   19    7    5 o   48.406   2.1403   47.512   2.9517   49.300   3.1001 -1.787884 4.280583 
1 1 1   19    7    6 o   74.812   2.4295   73.890   3.2690   75.734   3.5950 -1.844482 4.859078 
1 1 1   19    7    7 o   50.772   2.2090   52.745   2.8229   48.798   3.3984 3.946838 4.417968 
1 1 1   19    7    8 o  103.298   3.1091   97.429   4.3074  109.167   4.4846 -11.73841 6.218107 
1 1 1   19    7    9 o   18.025   4.6706   20.882   7.5344   15.168   5.5218 5.714241 9.341142 
1 1 1   19    7   10 o   81.205   2.7936   83.249   3.8088   79.162   4.0877 4.086418 5.587127 
1 1 1   19    7   11 o   47.085   2.6317   45.176   3.6643   48.994   3.7786 -3.817963 5.263498 
1 1 1   19    7   12 o   43.847   3.0743   32.746   4.8419   54.949   3.7896 -22.20311 6.148591 
1 1 1   19    7   13 o   77.125   3.1890   74.787   4.3117   79.462   4.6998 -4.675468 6.378017 
1 1 1   19    7   14 o   43.506   2.6799   48.976   4.3151   38.036   3.1792 10.94085 5.359759 
1 1 1   19    7   15 o   25.859   5.0342   22.981   6.5652   28.737   7.6337 -5.755455 10.06848 
1 1 1   19    7   16 o   42.043   3.4955   45.343   4.1373   38.742   5.6353 6.601227 6.990948 
1 1 1   19    7   17 o   18.190   4.7479   15.957   6.1287   20.423   7.2533 -4.465788 9.495831 
1 1 1   19    7   18 o   68.243   3.3879   65.321   4.7372   71.165   4.8445 -5.844688 6.775733 
1 1 1   19    7   19 o   27.063   4.9594   29.958   6.0542   24.167   7.8568 5.791019 9.918773 
1 1 1   19    7   20 o   44.216   3.8317   38.890   5.1207   49.542   5.7014 -10.65241 7.663399 
1 1 1   19    7   21 o   42.663   3.9220   39.502   5.2703   45.824   5.8097 -6.321579 7.844084 
1 1 1   19    7   22 o   34.651   4.9171   18.180   6.9580   51.122   6.9497 -32.94217 9.834215 
1 1 1   19    7   23 o   32.420   5.6951   26.506   9.0285   38.334   6.9443 -11.82808 11.39024 
1 1 1   19    7   24 o   26.036   4.9355   32.983   6.1675   19.088   7.7070 13.89501 9.870990 
1 1 1   19    7   25 o   18.135   5.2482   16.948   6.7467   19.321   8.0409 -2.373495 10.49634 
1 1 1   19    7   26 o   15.768   4.8817   14.841   6.4824   16.695   7.3009 -1.853751 9.763377 
1 1 1   19    7   27 o   25.171   5.3807   30.274   6.7758   20.068   8.3603 10.20582 10.76132 
1 1 1   19    7   28 o   22.818   5.7189   25.866   7.1963   19.770   8.8902 6.095821 11.43771 
1 1 1   19    8    0 o   82.812   2.5471   87.145   3.4944   78.479   3.7067 8.666046 5.094161 
1 1 1   19    8    1 o   97.436   3.1827   99.291   4.5377   95.581   4.4641 3.710266 6.365462 
1 1 1   19    8    2 f  151.013   4.3458  147.687   6.7127  154.340   5.5211 -6.653030 8.691532 
1 1 1   19    8    3 f   70.848   2.3508   73.259   3.1141   68.437   3.5225 4.822083 4.701672 
1 1 1   19    8    4 o   39.399   2.4925   38.043   3.0874   40.756   3.9138 -2.713703 4.984987 
1 1 1   19    8    5 o  121.155   3.4428  123.498   5.0350  118.812   4.6969 4.686249 6.885681 
1 1 1   19    8    6 o  145.242   3.9498  146.881   5.5162  143.604   5.6545 3.276932 7.899513 
1 1 1   19    8    7 o  121.935   3.6680  107.606   5.3284  136.264   5.0423 -28.65784 7.335987 
1 1 1   19    8    8 o   98.980   4.1950  100.418   6.6761   97.542   5.0814 2.875351 8.389919 
1 1 1   19    8    9 o   77.616   2.7490   79.431   3.8470   75.801   3.9278 3.629654 5.497960 
1 1 1   19    8   10 o   32.990   3.0519   29.929   4.4864   36.051   4.1385 -6.122135 6.103700 
1 1 1   19    8   11 o   28.720   3.6217   17.102   5.8427   40.338   4.2813 -23.23501 7.243354 
1 1 1   19    8   12 o   53.101   2.7687   50.822   3.9313   55.380   3.8997 -4.558952 5.537395 
1 1 1   19    8   13 o   58.943   2.8844   60.924   3.8053   56.962   4.3358 3.961834 5.768851 
1 1 1   19    8   14 o   79.891   3.3517   83.881   4.5555   75.901   4.9177 7.979675 6.703494 
1 1 1   19    8   15 o  101.219   4.4628  110.065   5.9480   92.372   6.6549 17.69337 8.925606 
1 1 1   19    8   16 o   35.094   4.1203   34.502   4.9356   35.686   6.5991 -1.183929 8.240614 
1 1 1   19    8   17 o   40.639   3.8459   37.080   5.2588   44.198   5.6133 -7.118214 7.691794 
1 1 1   19    8   18 o   54.816   3.4509   54.734   4.3260   54.899   5.3778 -0.1654892 6.901782 
1 1 1   19    8   19 o   34.291   4.3278   28.228   6.4496   40.355   5.7725 -12.12701 8.655635 
1 1 1   19    8   20 o   28.760   4.5776   17.861   6.7620   39.660   6.1718 -21.79963 9.155107 
1 1 1   19    8   21 o   36.355   4.5171   30.140   6.6961   42.570   6.0645 -12.43042 9.034129 
1 1 1   19    8   22 o   31.352   4.7519   31.623   5.8308   31.082   7.5048 0.5412598 9.503719 
1 1 1   19    8   23 o   25.375   5.0877   27.648   6.4176   23.102   7.8964 4.546671 10.17542 
1 1 1   19    8   24 f   22.310   5.4956   18.299   6.9063   26.321   8.5504 -8.022472 10.99120 
1 1 1   19    8   25 o   14.992   4.8189   11.909   5.6067   18.075   7.8392 -6.166924 9.637848 
1 1 1   19    8   26 o   23.872   5.5746   24.810   7.1560   22.935   8.5498 1.875759 11.14929 
1 1 1   19    8   27 o   26.756   6.3819   27.585   9.2557   25.926   8.7890 1.659328 12.76380 
1 1 1   19    8   28 o   17.506   5.2406   16.447   6.9179   18.565   7.8740 -2.118366 10.48125 
1 1 1   19    9    0 f   83.787   2.7939   85.836   3.9801   81.739   3.9221 4.097679 5.587878 
1 1 1   19    9    1 o   48.716   2.3494   41.685   2.9043   55.746   3.6938 -14.06090 4.698892 
1 1 1   19    9    2 o   89.114   3.0086  102.525   3.8284   75.703   4.6422 26.82240 6.017136 
1 1 1   19    9    3 o   96.640   2.8563   96.736   4.2546   96.545   3.8122 0.1905518 5.712629 
1 1 1   19    9    4 o   64.410   2.3187   67.557   3.4506   61.262   3.0982 6.294918 4.637422 
1 1 1   19    9    5 o   48.244   2.6295   52.934   3.1917   43.554   4.1797 9.379978 5.258969 
1 1 1   19    9    6 o   48.001   2.2603   48.494   3.1405   47.507   3.2517 0.9874001 4.520636 
1 1 1   19    9    7 o   35.025   2.9502   20.382   5.0928   49.668   2.9795 -29.28579 5.900356 
1 1 1   19    9    8 o   23.682   3.4711   29.164   3.9791   18.201   5.6886 10.96242 6.942133 
1 1 1   19    9    9 o   57.297   3.7915   26.721   6.8662   87.872   3.2181 -61.15041 7.582943 
1 1 1   19    9   10 o  111.859   3.2295  105.492   4.6821  118.226   4.4494 -12.73450 6.459054 
1 1 1   19    9   11 o   82.467   2.8860   84.731   3.7879   80.202   4.3552 4.529221 5.772057 
1 1 1   19    9   12 o   82.580   3.1154   79.360   4.2421   85.800   4.5637 -6.439339 6.230758 
1 1 1   19    9   13 o   34.340   3.4986   37.176   3.9685   31.504   5.7629 5.672207 6.997200 
1 1 1   19    9   14 o  103.706   3.7422  104.701   4.7933  102.712   5.7481 1.988586 7.484426 
1 1 1   19    9   15 o   78.801   3.4762   82.703   4.2971   74.899   5.4654 7.803741 6.952378 
1 1 1   19    9   16 o   11.717   3.7646   13.182   5.7319   10.251   4.8820 2.931685 7.529180 
1 1 1   19    9   17 o   24.043   4.8685   19.692   6.6118   28.395   7.1480 -8.702564 9.737038 
1 1 1   19    9   18 f   20.636   4.9392   17.991   6.5506   23.280   7.3941 -5.288694 9.878421 
1 1 1   19    9   19 o   66.088   3.4022   64.568   4.3181   67.608   5.2588 -3.039993 6.804471 
1 1 1   19    9   20 o   42.384   3.8634   40.495   5.2460   44.274   5.6731 -3.779858 7.726876 
1 1 1   19    9   21 o   36.717   4.4326   30.583   6.6617   42.850   5.8493 -12.26700 8.865223 
1 1 1   19    9   22 o   22.482   5.1646   14.384   6.3586   30.580   8.1401 -16.19545 10.32928 
1 1 1   19    9   23 f   18.686   5.1399   19.096   6.9449   18.276   7.5790 0.8195972 10.27974 
1 1 1   19    9   24 o   31.886   5.5686   20.429   7.2739   43.342   8.4338 -22.91245 11.13727 
1 1 1   19    9   25 f   18.760   5.1430   12.016   5.6350   25.504   8.6051 -13.48761 10.28594 
1 1 1   19    9   26 o   18.865   5.3426   18.174   7.0575   19.555   8.0228 -1.381044 10.68525 
1 1 1   19    9   27 o   14.246   4.5871   12.574   5.8296   15.918   7.0839 -3.343515 9.174191 
1 1 1   19    9   28 o   15.813   4.9672   15.552   6.7213   16.075   7.3154 -0.5224257 9.934381 
1 1 1   19    9   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   10    0 o   90.009   3.3184  102.204   4.2449   77.813   5.1019 24.39182 6.636861 
1 1 1   19   10    1 o   62.303   1.9782   60.749   3.0857   63.858   2.4761 -3.108566 3.956358 
1 1 1   19   10    2 o   75.451   2.4670   70.692   3.5856   80.210   3.3894 -9.517235 4.934043 
1 1 1   19   10    3 o   72.884   2.3368   74.737   3.1363   71.032   3.4650 3.705017 4.673601 
1 1 1   19   10    4 o   74.661   2.2875   73.550   3.2379   75.773   3.2322 -2.222786 4.575101 
1 1 1   19   10    5 o   25.298   2.9034   22.497   4.3930   28.099   3.7973 -5.601950 5.806712 
1 1 1   19   10    6 o  134.153   4.3709  130.586   5.8061  137.721   6.5351 -7.134918 8.741737 
1 1 1   19   10    7 o   86.525   3.3269   85.176   3.8842   87.874   5.4024 -2.697540 6.653775 
1 1 1   19   10    8 o  114.746   3.2596  113.326   4.4660  116.166   4.7492 -2.839951 6.519156 
1 1 1   19   10    9 o  106.679   3.2303  108.151   4.4026  105.207   4.7282 2.943779 6.460564 
1 1 1   19   10   10 o   36.639   3.5994   37.362   5.8834   35.915   4.1481 1.446743 7.198724 
1 1 1   19   10   11 o   32.522   3.4157   14.672   5.7969   50.371   3.6142 -35.69906 6.831313 
1 1 1   19   10   12 o   62.386   3.2715   59.550   5.1894   65.221   3.9852 -5.671009 6.543058 
1 1 1   19   10   13 o  105.269   3.7805  108.746   4.6415  101.791   5.9686 6.955338 7.560948 
1 1 1   19   10   14 o  113.062   3.2796  113.976   5.0826  112.148   4.1461 1.827644 6.559205 
1 1 1   19   10   15 o   59.269   3.2465   61.457   3.9253   57.080   5.1723 4.377285 6.493073 
1 1 1   19   10   16 o   78.435   3.6083   72.954   4.5397   83.915   5.6099 -10.96124 7.216649 
1 1 1   19   10   17 o   26.789   4.3107   16.400   6.3660   37.177   5.8140 -20.77659 8.621401 
1 1 1   19   10   18 o   43.366   3.0409   44.790   4.8362   41.942   3.6877 2.848007 6.081790 
1 1 1   19   10   19 o   28.947   4.6794   29.140   6.2463   28.753   6.9694 0.3869038 9.358830 
1 1 1   19   10   20 o   21.362   5.0658   16.723   6.6051   26.001   7.6826 -9.278107 10.13161 
1 1 1   19   10   21 o   28.508   5.0816   32.344   6.0234   24.672   8.1859 7.672340 10.16319 
1 1 1   19   10   22 o   68.951   3.5736   68.309   4.6532   69.594   5.4250 -1.284203 7.147237 
1 1 1   19   10   23 o   28.307   4.6791   14.050   6.3110   42.564   6.9101 -28.51344 9.358283 
1 1 1   19   10   24 o   32.280   5.0503   28.829   6.7651   35.731   7.5003 -6.902004 10.10050 
1 1 1   19   10   25 o   40.902   4.7681   20.032   7.6252   61.772   5.7267 -41.74070 9.536186 
1 1 1   19   10   26 o   27.776   5.7220   25.053   7.5670   30.499   8.5852 -5.446060 11.44401 
1 1 1   19   10   27 o   16.695   5.1240   17.931   7.4371   15.459   7.0506 2.471657 10.24798 
1 1 1   19   10   28 o   16.190   4.7338   19.212   7.0780   13.167   6.2879 6.045465 9.467613 
1 1 1   19   10   29 o   14.839   4.8673   12.008   5.6724   17.671   7.9112 -5.662685 9.734647 
1 1 1   19   11    0 o  119.909   4.3576   85.976   6.4000  153.842   5.9155 -67.86535 8.715168 
1 1 1   19   11    1 o   98.810   3.5245  100.951   4.6825   96.669   5.2689 4.281853 7.048907 
1 1 1   19   11    2 o   39.562   2.1177   41.458   2.8706   37.666   3.1141 3.792339 4.235363 
1 1 1   19   11    3 o  169.718   5.0838  185.180   6.4444  154.257   7.8646 30.92250 10.16768 
1 1 1   19   11    4 o   20.682   3.3799   21.039   4.5383   20.326   5.0099 0.7129917 6.759851 
1 1 1   19   11    5 o   92.536   2.6982   94.075   3.6351   90.996   3.9883 3.079338 5.396333 
1 1 1   19   11    6 o  146.350   5.5681   94.522   9.2057  198.179   6.2664 -103.6571 11.13613 
1 1 1   19   11    7 o  137.931   3.9855  129.594   5.6252  146.268   5.6475 -16.67397 7.971001 
1 1 1   19   11    8 o  110.403   3.1276  110.526   4.2111  110.279   4.6253 0.2475967 6.255158 
1 1 1   19   11    9 o   93.825   2.8393   92.209   4.1240   95.441   3.9038 -3.231964 5.678579 
1 1 1   19   11   10 o   79.440   2.9007   77.920   3.6203   80.961   4.5331 -3.040871 5.801324 
1 1 1   19   11   11 o   79.008   2.6693   77.363   3.7820   80.653   3.7679 -3.289482 5.338579 
1 1 1   19   11   12 o   39.961   3.3254   31.561   5.2064   48.361   4.1383 -16.79972 6.650739 
1 1 1   19   11   13 o   80.787   5.5968   34.260   9.5624  127.315   5.8187 -93.05516 11.19355 
1 1 1   19   11   14 o   64.346   2.9488   65.367   3.7555   63.325   4.5472 2.042278 5.897550 
1 1 1   19   11   15 o   72.396   2.6918   70.142   4.3790   74.649   3.1316 -4.507118 5.383537 
1 1 1   19   11   16 o   32.294   4.1425   22.974   6.3913   41.614   5.2720 -18.63962 8.285072 
1 1 1   19   11   17 o   29.309   4.6595   27.087   6.8946   31.532   6.2695 -4.444574 9.318937 
1 1 1   19   11   18 o  112.377   4.1766  109.066   5.4958  115.687   6.2907 -6.620926 8.353291 
1 1 1   19   11   19 o   58.198   4.7630   25.392   7.8821   91.004   5.3495 -65.61213 9.525969 
1 1 1   19   11   20 o   56.659   3.4843   55.527   4.2268   57.791   5.5404 -2.263618 6.968581 
1 1 1   19   11   21 o   36.314   4.7417   28.769   7.2791   43.860   6.0785 -15.09139 9.483330 
1 1 1   19   11   22 o   56.033   4.7771   63.975   7.4396   48.090   5.9946 15.88500 9.554252 
1 1 1   19   11   23 o   29.229   5.2335   29.502   6.6685   28.956   8.0679 0.5458775 10.46707 
1 1 1   19   11   24 o   28.644   4.7473   14.717   6.6793   42.571   6.7479 -27.85397 9.494650 
1 1 1   19   11   25 o   48.656   3.8655   44.948   5.2351   52.364   5.6887 -7.416229 7.730923 
1 1 1   19   11   26 o   40.070   4.0943   15.047   6.6938   65.092   4.7165 -50.04464 8.188575 
1 1 1   19   11   27 o   19.871   5.5118   19.581   7.0988   20.162   8.4336 -0.5805187 11.02358 
1 1 1   19   11   28 o   19.050   5.8416   23.121   9.5588   14.980   6.7177 8.140569 11.68326 
1 1 1   19   11   29 o   17.391   5.3066   16.650   7.1764   18.133   7.8191 -1.483173 10.61315 
1 1 1   19   12    0 o   44.954   1.9362   44.612   2.7882   45.296   2.6871 -0.6841812 3.872330 
1 1 1   19   12    1 o   67.733   2.2904   67.494   3.3355   67.971   3.1398 -0.4769058 4.580803 
1 1 1   19   12    2 o  110.957   3.1524   99.485   4.7888  122.429   4.1010 -22.94427 6.304779 
1 1 1   19   12    3 o   30.573   2.8831   41.020   2.8431   20.127   5.0165 20.89361 5.766162 
1 1 1   19   12    4 o   49.430   2.3546   35.955   3.7631   62.906   2.8312 -26.95139 4.709191 
1 1 1   19   12    5 o   52.579   2.1725   51.829   3.1238   53.329   3.0200 -1.499542 4.344966 
1 1 1   19   12    6 o   99.528   2.8808   99.759   4.0867   99.296   4.0615 0.4621429 5.761683 
1 1 1   19   12    7 o   57.069   2.2412   63.564   2.7339   50.575   3.5522 12.98830 4.482453 
1 1 1   19   12    8 o   15.628   3.7610   19.205   5.5004   12.052   5.1310 7.153236 7.522064 
1 1 1   19   12    9 o   91.854   3.1678   75.841   4.7250  107.866   4.2209 -32.02436 6.335683 
1 1 1   19   12   10 o   57.094   3.8733   27.105   6.8739   87.083   3.5719 -59.97868 7.746541 
1 1 1   19   12   11 o   18.765   4.9544   20.162   7.7327   17.368   6.1960 2.794411 9.908834 
1 1 1   19   12   12 o   31.204   3.8547   34.750   4.6139   27.658   6.1762 7.092173 7.709340 
1 1 1   19   12   13 f   77.426   3.6206   58.760   5.5012   96.091   4.7087 -37.33088 7.241238 
1 1 1   19   12   14 o   25.218   4.5777   19.498   6.4869   30.937   6.4608 -11.43911 9.155419 
1 1 1   19   12   15 o   63.826   3.3793   67.724   4.2922   59.928   5.2208 7.796749 6.758645 
1 1 1   19   12   16 o   43.729   4.1205   18.488   7.1529   68.970   4.0926 -50.48233 8.240973 
1 1 1   19   12   17 o   80.144   3.7128   79.551   4.4584   80.737   5.9383 -1.185478 7.425677 
1 1 1   19   12   18 o   29.674   4.6537   20.184   6.9922   39.163   6.1430 -18.97916 9.307337 
1 1 1   19   12   19 o   29.433   4.8809   26.380   6.7818   32.486   7.0214 -6.105705 9.761799 
1 1 1   19   12   20 o   17.440   4.9409   13.646   6.1838   21.234   7.7078 -7.588298 9.881735 
1 1 1   19   12   21 o   32.828   5.0408   27.941   7.0865   37.716   7.1708 -9.774195 10.08162 
1 1 1   19   12   22 o   16.789   4.9114   12.087   5.6857   21.490   8.0099 -9.403080 9.822736 
1 1 1   19   12   23 o   54.011   3.7796   52.343   4.8343   55.680   5.8112 -3.336590 7.559189 
1 1 1   19   12   24 o   34.963   4.6686   23.317   7.5271   46.608   5.5250 -23.29102 9.337187 
1 1 1   19   12   25 o   17.262   5.0966   15.575   6.6914   18.949   7.6893 -3.373934 10.19314 
1 1 1   19   12   26 o   31.670   4.4819   14.790   6.7284   48.550   5.9228 -33.76065 8.963844 
1 1 1   19   12   27 o   31.264   5.3695   26.769   7.5193   35.760   7.6672 -8.991196 10.73897 
1 1 1   19   12   28 o   25.900   4.7079   12.380   5.9002   39.420   7.3379 -27.03973 9.415822 
1 1 1   19   12   29 o   14.121   4.5562   12.354   5.9202   15.888   6.9272 -3.534582 9.112302 
1 1 1   19   13    0 o   16.443   2.9228   14.062   4.4813   18.823   3.7534 -4.761086 5.845506 
1 1 1   19   13    1 o   16.371   3.0433   18.840   4.0650   13.903   4.5303 4.936813 6.086695 
1 1 1   19   13    2 o   30.544   2.8659   14.887   5.0811   46.200   2.6523 -31.31306 5.731738 
1 1 1   19   13    3 o   61.219   3.7603   29.738   6.7846   92.700   3.2447 -62.96229 7.520558 
1 1 1   19   13    4 o   29.622   2.9289   15.329   5.2470   43.915   2.6041 -28.58559 5.857730 
1 1 1   19   13    5 o   40.094   3.2795   18.305   5.9264   61.883   2.8102 -43.57840 6.558964 
1 1 1   19   13    6 o   56.110   2.6095   56.835   4.2034   55.386   3.0935 1.449413 5.219025 
1 1 1   19   13    7 o  145.082   3.9122  147.049   5.5511  143.114   5.5143 3.935043 7.824443 
1 1 1   19   13    8 o   24.552   3.2889   17.199   5.4658   31.905   3.6595 -14.70582 6.577749 
1 1 1   19   13    9 o   84.488   5.7150   35.559   9.8919  133.416   5.7267 -97.85707 11.43001 
1 1 1   19   13   10 o   60.579   2.4944   58.536   3.5236   62.623   3.5317 -4.087128 4.988867 
1 1 1   19   13   11 o   48.043   2.6775   39.272   4.1939   56.814   3.3296 -17.54174 5.354909 
1 1 1   19   13   12 o   83.750   4.2589  103.733   6.4352   63.767   5.5804 39.96609 8.517806 
1 1 1   19   13   13 o   70.548   3.0344   71.173   3.8747   69.923   4.6707 1.250580 6.068709 
1 1 1   19   13   14 o   26.160   4.1126   16.445   6.2339   35.874   5.3659 -19.42977 8.225194 
1 1 1   19   13   15 o   18.882   4.8292   15.883   6.4232   21.881   7.2130 -5.998436 9.658420 
1 1 1   19   13   16 o   31.938   4.0783   15.212   6.5002   48.664   4.9273 -33.45181 8.156599 
1 1 1   19   13   17 o   30.054   4.8048   26.277   6.9895   33.830   6.5947 -7.553059 9.609550 
1 1 1   19   13   18 o   27.442   4.4482   15.652   6.5485   39.233   6.0218 -23.58134 8.896340 
1 1 1   19   13   19 o   23.732   5.1730   20.895   6.7855   26.568   7.8100 -5.673071 10.34603 
1 1 1   19   13   20 o   37.301   4.1644   40.580   4.5525   34.022   6.9744 6.558014 8.328772 
1 1 1   19   13   21 o   39.024   4.6398   22.027   7.7993   56.021   5.0280 -33.99328 9.279577 
1 1 1   19   13   22 o   24.132   5.5036   21.624   7.3393   26.640   8.2031 -5.016130 11.00715 
1 1 1   19   13   23 o   16.408   4.9806   17.507   7.2223   15.309   6.8604 2.197433 9.961239 
1 1 1   19   13   24 o   26.289   5.5667   29.980   7.4330   22.598   8.2888 7.381798 11.13343 
1 1 1   19   13   25 o   26.896   5.1190   18.367   7.5612   35.425   6.9026 -17.05775 10.23804 
1 1 1   19   13   26 o   31.093   5.3203   23.072   7.9896   39.113   7.0278 -16.04165 10.64063 
1 1 1   19   13   27 o   19.710   5.5271   17.820   7.5093   21.600   8.1121 -3.780712 11.05422 
1 1 1   19   13   28 o   18.974   5.2679   12.645   5.9930   25.303   8.6653 -12.65892 10.53585 
1 1 1   19   13   29 o   28.901   6.2199   31.951   8.4965   25.852   9.0861 6.099081 12.43976 
1 1 1   19   13   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   14    0 o   16.054   2.9951   16.244   4.4630   15.864   3.9955 0.3802166 5.990207 
1 1 1   19   14    1 o   88.221   2.8594   85.894   4.0060   90.549   4.0811 -4.655159 5.718733 
1 1 1   19   14    2 o   55.412   2.1891   47.662   3.1593   63.162   3.0309 -15.49996 4.378124 
1 1 1   19   14    3 o   15.998   3.2007   12.001   4.6622   19.995   4.3865 -7.993785 6.401387 
1 1 1   19   14    4 o   42.691   2.6245   49.982   3.9561   35.399   3.4499 14.58329 5.249097 
1 1 1   19   14    5 o  130.899   3.6841  129.390   4.8928  132.408   5.5093 -3.018005 7.368241 
1 1 1   19   14    6 o   63.036   3.8946   30.487   7.1078   95.584   3.1861 -65.09715 7.789245 
1 1 1   19   14    7 o   53.096   2.2846   53.611   3.1111   52.581   3.3464 1.030338 4.569162 
1 1 1   19   14    8 o   51.981   2.7997   33.862   4.7304   70.100   2.9963 -36.23778 5.599476 
1 1 1   19   14    9 o  177.778   5.0556  209.230   5.7419  146.326   8.3227 62.90428 10.11120 
1 1 1   19   14   10 o   26.009   3.4780   14.924   5.6461   37.095   4.0630 -22.17106 6.956037 
1 1 1   19   14   11 o   67.838   2.7074   68.694   3.6649   66.982   3.9861 1.712601 5.414865 
1 1 1   19   14   12 o   31.197   3.5957   15.948   6.2074   46.447   3.6310 -30.49917 7.191437 
1 1 1   19   14   13 o   14.370   4.2516   13.928   5.8575   14.812   6.1639 -0.8838530 8.503151 
1 1 1   19   14   14 o   31.914   3.9363   18.008   6.5823   45.821   4.3187 -27.81303 7.872635 
1 1 1   19   14   15 o   20.617   4.7607   19.332   6.7802   21.902   6.6849 -2.569954 9.521441 
1 1 1   19   14   16 o   68.589   3.2805   70.448   3.9780   66.730   5.2175 3.718559 6.561005 
1 1 1   19   14   17 o   13.432   4.2644   10.891   5.2246   15.974   6.7411 -5.082638 8.528743 
1 1 1   19   14   18 o   41.519   3.6866   42.239   5.1293   40.799   5.2966 1.439884 7.373123 
1 1 1   19   14   19 o   23.104   4.9524   16.099   6.6591   30.110   7.3322 -14.01040 9.904760 
1 1 1   19   14   20 o   35.595   4.7169   31.098   6.9500   40.092   6.3792 -8.994053 9.433809 
1 1 1   19   14   21 o   52.335   3.9022   54.555   4.9656   50.115   6.0208 4.440884 7.804317 
1 1 1   19   14   22 o   25.238   4.7745   15.215   6.7711   35.261   6.7332 -20.04676 9.548985 
1 1 1   19   14   23 o   48.747   4.0450   50.270   5.4341   47.224   5.9932 3.045296 8.089963 
1 1 1   19   14   24 o   21.265   6.0219   21.735   9.1431   20.795   7.8394 0.9400558 12.04378 
1 1 1   19   14   25 o   16.931   5.0659   18.204   7.4045   15.658   6.9157 2.545481 10.13179 
1 1 1   19   14   26 o   31.292   5.3220   35.187   6.9576   27.398   8.0553 7.789406 10.64407 
1 1 1   19   14   27 o   19.312   5.8534   19.019   8.6351   19.605   7.9046 -0.5859318 11.70675 
1 1 1   19   14   28 o   15.754   4.9475   15.230   6.7846   16.278   7.2028 -1.048369 9.895027 
1 1 1   19   14   29 o   23.688   5.9273   24.963   8.2154   22.414   8.5462 2.549444 11.85453 
1 1 1   19   14   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   15    0 o   73.401   2.3984   73.982   3.2624   72.820   3.5166 1.161758 4.796810 
1 1 1   19   15    1 o   28.640   2.6935   20.476   4.6629   36.805   2.6975 -16.32941 5.386967 
1 1 1   19   15    2 o   59.503   2.2803   58.819   2.9896   60.187   3.4441 -1.368118 4.560623 
1 1 1   19   15    3 o   16.383   3.4901   15.729   5.1068   17.037   4.7586 -1.308499 6.980255 
1 1 1   19   15    4 o   91.552   3.1801   84.910   3.9893   98.194   4.9535 -13.28461 6.360134 
1 1 1   19   15    5 o  113.933   4.4519  120.384   7.6137  107.481   4.6162 12.90235 8.903847 
1 1 1   19   15    6 o   49.406   2.5034   36.805   4.1582   62.008   2.7888 -25.20301 5.006767 
1 1 1   19   15    7 o   66.330   2.2969   67.524   3.1464   65.137   3.3471 2.386360 4.593800 
1 1 1   19   15    8 o   10.491   3.3192   11.065   4.8862   9.9174   4.4936 1.147317 6.638383 
1 1 1   19   15    9 f   70.087   2.6283   64.407   3.8660   75.767   3.5616 -11.36016 5.256535 
1 1 1   19   15   10 o   40.375   2.6721   39.625   3.6594   41.124   3.8947 -1.499557 5.344150 
1 1 1   19   15   11 o   44.049   3.6639   19.150   6.4333   68.949   3.5083 -49.79872 7.327703 
1 1 1   19   15   12 o   13.649   3.9450   14.664   5.6968   12.634   5.4590 2.030224 7.890093 
1 1 1   19   15   13 o  108.133   3.5470  109.697   4.7565  106.568   5.2632 3.128738 7.094044 
1 1 1   19   15   14 o   35.081   3.6338   13.897   6.0793   56.266   3.9824 -42.36944 7.267558 
1 1 1   19   15   15 o   28.946   4.3199   26.524   6.4642   31.368   5.7323 -4.843842 8.639734 
1 1 1   19   15   16 o   14.455   4.2596   11.462   5.3735   17.448   6.6108 -5.986692 8.519157 
1 1 1   19   15   17 o   21.235   4.7099   17.669   6.7957   24.801   6.5232 -7.131769 9.419801 
1 1 1   19   15   18 f   48.487   3.8081   33.300   7.0189   63.673   2.9567 -30.37253 7.616252 
1 1 1   19   15   19 f   53.051   3.3743   57.935   4.5847   48.168   4.9523 9.767303 6.748689 
1 1 1   19   15   20 o   28.797   4.1758   14.977   6.5165   42.618   5.2234 -27.64168 8.351563 
1 1 1   19   15   21 o   33.809   4.7450   24.521   7.7476   43.097   5.4805 -18.57549 9.490016 
1 1 1   19   15   22 o   19.648   5.1278   15.288   6.6279   24.008   7.8263 -8.719851 10.25568 
1 1 1   19   15   23 o   45.961   4.0384   45.603   5.6885   46.319   5.7337 -0.7159882 8.076811 
1 1 1   19   15   24 o   40.313   4.6813   20.667   7.9414   59.959   4.9589 -39.29173 9.362499 
1 1 1   19   15   25 o   56.438   4.5516   45.996   7.1642   66.881   5.6163 -20.88491 9.103189 
1 1 1   19   15   26 o   27.004   5.8382   29.451   8.1043   24.557   8.4058 4.894062 11.67638 
1 1 1   19   15   27 o   14.775   4.6176   11.657   5.6448   17.893   7.3093 -6.236067 9.235223 
1 1 1   19   15   28 o   15.507   4.9435   14.848   6.7317   16.165   7.2413 -1.316075 9.886972 
1 1 1   19   15   29 o   15.072   4.8116   14.765   6.6578   15.379   6.9484 -0.6140404 9.623197 
1 1 1   19   15   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   16    0 o   65.633   2.0987   67.485   2.7562   63.782   3.1657 3.703239 4.197422 
1 1 1   19   16    1 o   14.668   3.2506   12.979   4.8974   16.358   4.2756 -3.378645 6.501174 
1 1 1   19   16    2 o   34.257   2.3180   30.688   3.5613   37.826   2.9681 -7.137489 4.636034 
1 1 1   19   16    3 o   96.109   2.8921  101.373   3.8477   90.845   4.3187 10.52837 5.784108 
1 1 1   19   16    4 o  113.565   3.1581  116.691   4.1466  110.439   4.7645 6.251648 6.316217 
1 1 1   19   16    5 o   88.487   5.7117   37.588   10.787  139.387   3.7590 -101.7991 11.42345 
1 1 1   19   16    6 o  108.184   4.1783   78.215   6.6265  138.153   5.0914 -59.93799 8.356569 
1 1 1   19   16    7 o   22.212   3.5768   19.653   5.5693   24.771   4.4896 -5.118093 7.153598 
1 1 1   19   16    8 o   66.822   2.3716   70.798   3.1224   62.846   3.5704 7.952263 4.743129 
1 1 1   19   16    9 o   34.581   3.2402   37.799   4.9345   31.363   4.2008 6.436419 6.480438 
1 1 1   19   16   10 o   64.994   4.4318   30.097   8.1776   99.892   3.4191 -69.79478 8.863626 
1 1 1   19   16   11 o   18.333   4.5710   17.220   6.1901   19.446   6.7274 -2.225599 9.141929 
1 1 1   19   16   12 o   66.850   2.6890   67.648   3.6512   66.053   3.9487 1.595055 5.378044 
1 1 1   19   16   13 o   17.792   4.5280   17.698   6.3705   17.886   6.4364 -0.1884518 9.055926 
1 1 1   19   16   14 o   37.861   3.8363   16.551   6.6266   59.171   3.8675 -42.62029 7.672611 
1 1 1   19   16   15 o   60.034   4.6662   28.787   8.1103   91.281   4.6168 -62.49432 9.332335 
1 1 1   19   16   16 o   18.014   4.6787   15.077   6.3272   20.952   6.8942 -5.874845 9.357482 
1 1 1   19   16   17 o   74.834   3.4582   74.797   4.6917   74.872   5.0816 -0.7490540E-01 6.916318 
1 1 1   19   16   18 o   37.815   3.8870   14.746   6.5082   60.885   4.2518 -46.13919 7.773965 
1 1 1   19   16   19 o   29.057   4.3415   16.608   6.7847   41.507   5.4188 -24.89888 8.683064 
1 1 1   19   16   20 o   26.037   4.2944   21.775   7.1024   30.298   4.8295 -8.523413 8.588891 
1 1 1   19   16   21 o   23.325   5.3175   26.081   7.8476   20.568   7.1776 5.513472 10.63496 
1 1 1   19   16   22 o   35.237   5.8487   32.670   9.9325   37.804   6.1787 -5.133503 11.69749 
1 1 1   19   16   23 o   14.043   4.4704   14.751   6.5541   13.336   6.0813 1.414352 8.940846 
1 1 1   19   16   24 o   43.655   4.7941   29.330   8.3880   57.981   4.6449 -28.65024 9.588202 
1 1 1   19   16   25 o   54.658   4.0095   57.687   5.7710   51.629   5.5679 6.057396 8.019073 
1 1 1   19   16   26 o   29.272   5.3533   33.141   6.9737   25.403   8.1240 7.738419 10.70665 
1 1 1   19   16   27 o   29.690   5.3842   17.258   7.4150   42.122   7.8086 -24.86367 10.76830 
1 1 1   19   16   28 o   13.809   4.5230   14.230   6.5011   13.388   6.2902 0.8421898 9.046025 
1 1 1   19   16   29 o   16.751   5.0924   17.647   7.4177   15.855   6.9791 1.791806 10.18476 
1 1 1   19   16   30 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   17    0 o   18.925   2.2949   18.279   2.7132   19.571   3.7019 -1.291615 4.589702 
1 1 1   19   17    1 o   49.783   2.1972   51.850   3.1173   47.715   3.0974 4.134529 4.394466 
1 1 1   19   17    2 o   45.233   2.7428   49.047   4.6397   41.419   2.9264 7.628548 5.485507 
1 1 1   19   17    3 o   46.454   2.8778   48.319   4.8204   44.589   3.1449 3.729671 5.755545 
1 1 1   19   17    4 o   76.827   3.3248   75.574   5.1214   78.080   4.2412 -2.506096 6.649592 
1 1 1   19   17    5 f  102.914   4.3781  100.723   6.8156  105.105   5.4971 -4.381523 8.756167 
1 1 1   19   17    6 o   27.603   3.2978   15.924   5.8641   39.281   3.0189 -23.35721 6.595540 
1 1 1   19   17    7 o   35.011   3.6149   14.566   5.9367   55.457   4.1261 -40.89128 7.229765 
1 1 1   19   17    8 o   45.802   3.6984   20.518   6.6767   71.086   3.1836 -50.56794 7.396845 
1 1 1   19   17    9 o   28.490   3.3948   15.195   5.9074   41.785   3.3467 -26.59047 6.789527 
1 1 1   19   17   10 f   66.655   3.0352   48.645   4.9214   84.665   3.5538 -36.02052 6.070416 
1 1 1   19   17   11 o   81.830   2.9615   71.628   4.3249   92.033   4.0468 -20.40439 5.922901 
1 1 1   19   17   12 o   79.436   2.9499   79.386   3.7587   79.487   4.5476 -0.1009369 5.899868 
1 1 1   19   17   13 o   48.880   2.9824   53.919   3.5815   43.841   4.7699 10.07867 5.964850 
1 1 1   19   17   14 o   71.230   3.0880   70.303   3.8253   72.157   4.8488 -1.853889 6.176064 
1 1 1   19   17   15 o   33.104   3.6632   13.753   5.8816   52.456   4.3685 -38.70309 7.326427 
1 1 1   19   17   16 f   16.742   4.3301   12.064   5.3717   21.419   6.7929 -9.354047 8.660233 
1 1 1   19   17   17 o   42.051   4.5433   21.889   7.5575   62.212   5.0449 -40.32294 9.086609 
1 1 1   19   17   18 o   25.631   5.1666   23.588   7.3644   27.674   7.2484 -4.086060 10.33316 
1 1 1   19   17   19 o   46.833   3.6630   48.622   4.9093   45.044   5.4377 3.578270 7.325994 
1 1 1   19   17   20 o   53.234   3.5295   56.979   4.8632   49.490   5.1166 7.488747 7.059062 
1 1 1   19   17   21 o   25.757   4.4854   14.787   6.5883   36.727   6.0886 -21.93998 8.970871 
1 1 1   19   17   22 o   18.196   5.0333   15.202   6.7239   21.190   7.4918 -5.987992 10.06662 
1 1 1   19   17   23 o   23.978   5.3666   20.833   7.8604   27.124   7.3086 -6.290642 10.73318 
1 1 1   19   17   24 o   23.371   5.3665   18.596   7.6353   28.146   7.5432 -9.550310 10.73295 
1 1 1   19   17   25 o   19.367   5.5438   21.032   8.1355   17.703   7.5333 3.329172 11.08769 
1 1 1   19   17   26 o   30.978   5.1478   15.669   6.9948   46.287   7.5546 -30.61821 10.29557 
1 1 1   19   17   27 o   21.477   5.4206   13.835   6.5128   29.120   8.6668 -15.28477 10.84114 
1 1 1   19   17   28 o   14.485   4.6424   13.602   6.3752   15.368   6.7502 -1.766009 9.284800 
1 1 1   19   17   29 o   15.923   4.9376   16.281   7.1362   15.565   6.8259 0.7157412 9.875150 
1 1 1   19   18    0 o   71.401   2.1852   71.097   2.7567   71.705   3.3914 -0.6071472 4.370437 
1 1 1   19   18    1 o   18.953   2.7874   18.153   3.9560   19.753   3.9280 -1.599802 5.574885 
1 1 1   19   18    2 o   78.803   2.6692   89.615   4.0485   67.990   3.4797 21.62506 5.338412 
1 1 1   19   18    3 o  145.055   3.8839  147.975   4.7167  142.135   6.1719 5.840515 7.767835 
1 1 1   19   18    4 o   61.277   2.2081   75.347   2.6618   47.206   3.5239 28.14034 4.416176 
1 1 1   19   18    5 o  109.117   3.5962  108.715   4.2656  109.518   5.7909 -0.8024826 7.192404 
1 1 1   19   18    6 o  114.430   3.5447  115.369   5.0898  113.492   4.9351 1.877266 7.089486 
1 1 1   19   18    7 o   45.230   2.4817   41.220   3.8718   49.240   3.1056 -8.019680 4.963429 
1 1 1   19   18    8 o   20.624   3.5484   14.852   5.7060   26.396   4.2196 -11.54422 7.096777 
1 1 1   19   18    9 o  103.486   3.3453   86.579   5.2254  120.393   4.1786 -33.81384 6.690694 
1 1 1   19   18   10 o   55.814   2.7698   45.453   4.3395   66.174   3.4433 -20.72047 5.539658 
1 1 1   19   18   11 o   41.260   3.0296   35.578   4.8389   46.943   3.6468 -11.36514 6.059273 
1 1 1   19   18   12 o   57.620   2.7280   50.265   4.0112   64.975   3.6983 -14.71034 5.455962 
1 1 1   19   18   13 o   34.709   3.4049   33.716   4.9412   35.702   4.6860 -1.985905 6.809869 
1 1 1   19   18   14 o   86.513   3.2213   84.966   4.1000   88.059   4.9696 -3.092949 6.442534 
1 1 1   19   18   15 o   46.126   3.0527   45.468   3.9524   46.783   4.6534 -1.315697 6.105380 
1 1 1   19   18   16 o   19.715   4.8815   16.704   6.4879   22.725   7.2954 -6.020977 9.762948 
1 1 1   19   18   17 o   42.453   3.4372   38.277   4.8097   46.630   4.9116 -8.353146 6.874394 
1 1 1   19   18   18 o   42.353   3.5238   41.274   4.4110   43.433   5.4965 -2.159271 7.047606 
1 1 1   19   18   19 o   42.032   4.4738   17.234   7.0600   66.829   5.4968 -49.59469 8.947546 
1 1 1   19   18   20 o   60.099   4.9587   21.491   8.5248   98.706   5.0677 -77.21507 9.917364 
1 1 1   19   18   21 o   15.325   4.6460   12.761   5.9882   17.889   7.1051 -5.128243 9.291986 
1 1 1   19   18   22 o   24.189   4.6133   15.065   6.7224   33.314   6.3197 -18.24929 9.226550 
1 1 1   19   18   23 o   22.784   5.4004   23.111   7.7966   22.456   7.4746 0.6554279 10.80076 
1 1 1   19   18   24 o   46.325   3.8764   44.888   6.0925   47.762   4.7946 -2.873661 7.752885 
1 1 1   19   18   25 o   50.753   3.9147   51.865   5.7117   49.641   5.3549 2.223106 7.829327 
1 1 1   19   18   26 o   37.797   4.8564   20.996   8.1031   54.597   5.3553 -33.60051 9.712849 
1 1 1   19   18   27 o   31.378   4.3316   13.036   6.2201   49.719   6.0300 -36.68292 8.663140 
1 1 1   19   18   28 o   12.400   5.9925   12.400   5.9925  ?   ?       ?      ? 
1 1 1   19   18   29 o   14.112   4.5802   15.159   6.8240   13.066   6.1113 2.093552 9.160489 
1 1 1   19   19    0 o   39.071   1.8007   39.195   2.2497   38.946   2.8122 0.2493439 3.601341 
1 1 1   19   19    1 o   27.934   2.0841   25.528   3.1071   30.339   2.7784 -4.811644 4.168170 
1 1 1   19   19    2 o   49.117   1.8822   49.488   2.4779   48.746   2.8340 0.7423630 3.764484 
1 1 1   19   19    3 o  119.648   3.8019  116.192   4.2388  123.104   6.3127 -6.911903 7.603774 
1 1 1   19   19    4 o   41.797   2.1237   36.301   3.0753   47.293   2.9295 -10.99200 4.247323 
1 1 1   19   19    5 o   30.883   3.5103   16.764   6.3110   45.001   3.0755 -28.23652 7.020549 
1 1 1   19   19    6 o   16.438   3.9384   15.471   5.7881   17.406   5.3426 -1.934792 7.876836 
1 1 1   19   19    7 o   49.682   2.2317   50.172   3.3112   49.192   2.9929 0.9795799 4.463362 
1 1 1   19   19    8 o   32.130   3.2427   29.458   5.3100   34.802   3.7236 -5.344036 6.485414 
1 1 1   19   19    9 o   71.070   2.7790   59.206   4.3856   82.934   3.4144 -23.72858 5.557994 
1 1 1   19   19   10 o   15.654   4.0889   12.319   5.4057   18.990   6.1364 -6.671245 8.177848 
1 1 1   19   19   11 o   54.296   3.3208   36.788   5.5992   71.805   3.5722 -35.01697 6.641634 
1 1 1   19   19   12 o   15.663   4.1631   13.045   5.5805   18.281   6.1792 -5.235082 8.326142 
1 1 1   19   19   13 o   41.156   3.6792   26.700   6.2701   55.613   3.8512 -28.91326 7.358362 
1 1 1   19   19   14 o   24.192   3.6320   12.558   5.5942   35.826   4.6337 -23.26833 7.264015 
1 1 1   19   19   15 o   32.262   3.8180   15.325   6.2775   49.200   4.3475 -33.87511 7.635963 
1 1 1   19   19   16 o   18.014   4.5181   16.338   6.3173   19.690   6.4609 -3.351738 9.036113 
1 1 1   19   19   17 o   51.571   4.6046   20.807   7.6929   82.336   5.0625 -61.52930 9.209268 
1 1 1   19   19   18 o   50.159   4.7029   21.332   7.5889   78.986   5.5570 -57.65363 9.405890 
1 1 1   19   19   19 o   22.289   4.6113   14.605   6.1457   29.973   6.8766 -15.36771 9.222611 
1 1 1   19   19   20 o   28.654   4.8764   24.272   7.0399   33.036   6.7495 -8.763855 9.752736 
1 1 1   19   19   21 o   17.909   5.0104   15.836   6.7071   19.982   7.4453 -4.146401 10.02083 
1 1 1   19   19   22 o   22.843   5.4890   25.218   8.0099   20.469   7.5072 4.749008 10.97806 
1 1 1   19   19   23 o   24.435   5.5996   26.060   8.1423   22.811   7.6893 3.249447 11.19925 
1 1 1   19   19   24 o   67.456   3.7340   70.476   5.3311   64.435   5.2297 6.041161 7.467973 
1 1 1   19   19   25 o   22.507   6.0687   20.901   9.2352   24.113   7.8758 -3.211309 12.13740 
1 1 1   19   19   26 o   47.567   5.7043   20.639   8.5475   74.495   7.5563 -53.85588 11.40869 
1 1 1   19   19   27 o   19.923   5.6094   18.655   7.7420   21.190   8.1193 -2.535376 11.21882 
1 1 1   19   19   28 o   15.734   5.0157   14.176   6.6584   17.293   7.5030 -3.117467 10.03141 
1 1 1   19   19   29 o   16.093   5.3118   13.320   6.3029   18.866   8.5520 -5.545323 10.62366 
1 1 1   19   20    0 o   48.243   1.9126   50.647   2.4922   45.838   2.9018 4.809517 3.825137 
1 1 1   19   20    1 o   33.537   1.8997   33.681   2.5252   33.393   2.8387 0.2873917 3.799318 
1 1 1   19   20    2 f   37.684   2.1847   33.600   2.8108   41.768   3.3452 -8.168003 4.369322 
1 1 1   19   20    3 o  114.933   3.2668  118.302   4.1147  111.564   5.0750 6.738297 6.533502 
1 1 1   19   20    4 o   83.467   2.5871   79.774   3.3385   87.160   3.9532 -7.385880 5.174286 
1 1 1   19   20    5 o   13.934   3.2727   17.869   4.8488   9.9980   4.3967 7.871257 6.545365 
1 1 1   19   20    6 o   36.451   2.5696   38.198   3.8749   34.705   3.3759 3.493210 5.139178 
1 1 1   19   20    7 o   93.413   3.2385   90.585   4.0582   96.241   5.0480 -5.655327 6.477005 
1 1 1   19   20    8 o   45.816   2.6268   36.262   4.2896   55.370   3.0332 -19.10829 5.253667 
1 1 1   19   20    9 o   15.114   4.0800   14.568   5.8483   15.661   5.6905 -1.093042 8.159962 
1 1 1   19   20   10 o   32.263   3.7088   17.265   6.4875   47.261   3.5964 -29.99572 7.417642 
1 1 1   19   20   11 o   53.954   3.4128   55.146   5.7598   52.762   3.6624 2.383575 6.825622 
1 1 1   19   20   12 o   15.467   4.1924   13.503   5.8011   17.432   6.0541 -3.928312 8.384852 
1 1 1   19   20   13 o   82.294   3.1421   82.254   4.3249   82.335   4.5592 -0.8088684E-01 6.284246 
1 1 1   19   20   14 o   48.473   3.0956   47.088   4.2339   49.858   4.5172 -2.770325 6.191252 
1 1 1   19   20   15 o   25.806   4.4204   23.527   6.4522   28.086   6.0439 -4.558514 8.840805 
1 1 1   19   20   16 o   21.946   4.5704   23.946   6.1135   19.946   6.7956 3.999397 9.140875 
1 1 1   19   20   17 o   44.874   3.4481   42.113   4.5976   47.635   5.1400 -5.521957 6.896190 
1 1 1   19   20   18 o   55.732   3.4285   52.819   4.6892   58.645   5.0030 -5.826267 6.857003 
1 1 1   19   20   19 o   57.106   3.4471   56.307   4.4716   57.904   5.2475 -1.596737 6.894263 
1 1 1   19   20   20 o   16.713   4.7118   18.519   6.7886   14.906   6.5361 3.612590 9.423617 
1 1 1   19   20   21 o   45.975   3.6315   47.147   4.6994   44.803   5.5377 2.344372 7.262915 
1 1 1   19   20   22 o   19.997   5.0656   21.148   7.1266   18.845   7.2010 2.303408 10.13122 
1 1 1   19   20   23 o   79.653   4.3291   93.969   4.4546   65.338   7.4245 28.63098 8.658297 
1 1 1   19   20   24 o   19.003   5.3022   20.821   7.8740   17.186   7.1029 3.635651 10.60431 
1 1 1   19   20   25 o   37.307   4.6739   37.396   7.2038   37.218   5.9570 0.1780281 9.347741 
1 1 1   19   20   26 o   14.332   4.6643   16.391   7.2461   12.274   5.8751 4.117213 9.328664 
1 1 1   19   20   27 o   16.655   5.1325   15.143   6.9450   18.166   7.5588 -3.023231 10.26492 
1 1 1   19   20   28 o   21.160   5.9211   18.182   7.9970   24.139   8.7341 -5.956465 11.84214 
1 1 1   19   20   29 o   14.739   4.7650   11.757   5.7906   17.720   7.5690 -5.963358 9.529997 
1 1 1   19   21    0 o   36.141   3.2458   36.141   3.2458  ?   ?       ?      ? 
1 1 1   19   21    1 o   89.190   2.7609   90.114   3.2902   88.266   4.4345 1.848587 5.521812 
1 1 1   19   21    2 o   29.672   2.2148   27.989   3.0046   31.355   3.2547 -3.365908 4.429525 
1 1 1   19   21    3 o   83.606   2.6081   83.285   3.2287   83.926   4.0968 -0.6412125 5.216185 
1 1 1   19   21    4 f   67.116   2.5636   66.357   4.1281   67.874   3.0410 -1.517105 5.127287 
1 1 1   19   21    5 o   24.408   2.8903   26.309   3.3734   22.507   4.6942 3.801327 5.780566 
1 1 1   19   21    6 o   57.278   2.0445   60.098   2.6011   54.458   3.1551 5.640049 4.089069 
1 1 1   19   21    7 o   46.865   2.8396   34.676   4.8250   59.054   2.9954 -24.37856 5.679175 
1 1 1   19   21    8 o   30.236   3.2923   11.880   5.3784   48.591   3.7987 -36.71142 6.584608 
1 1 1   19   21    9 o   17.390   4.1067   17.611   5.9290   17.168   5.6840 0.4436913 8.213466 
1 1 1   19   21   10 o   51.816   2.7168   50.764   4.0479   52.867   3.6245 -2.103203 5.433506 
1 1 1   19   21   11 o   53.002   2.9137   51.777   4.1292   54.226   4.1121 -2.449192 5.827465 
1 1 1   19   21   12 o   13.431   4.0649   11.200   5.1591   15.662   6.2830 -4.462479 8.129704 
1 1 1   19   21   13 o   41.254   3.7646   14.581   6.3050   67.927   4.1154 -53.34613 7.529259 
1 1 1   19   21   14 o   45.579   4.0481   15.223   6.6223   75.936   4.6576 -60.71264 8.096183 
1 1 1   19   21   15 o   44.946   4.3722   44.755   7.1360   45.137   5.0540 -0.3827095 8.744473 
1 1 1   19   21   16 o   21.794   5.0630   19.967   6.8017   23.621   7.5015 -3.654261 10.12596 
1 1 1   19   21   17 o   16.876   4.6652   19.366   6.9706   14.386   6.2022 4.979845 9.330379 
1 1 1   19   21   18 o   42.739   2.8448   43.625   4.4623   41.854   3.5298 1.771099 5.689555 
1 1 1   19   21   19 o   25.476   5.1045   22.156   7.4026   28.796   7.0303 -6.639559 10.20904 
1 1 1   19   21   20 o   19.886   5.1208   19.583   7.1198   20.189   7.3621 -0.6061268 10.24168 
1 1 1   19   21   21 o   16.309   4.8001   16.201   6.7267   16.417   6.8494 -0.2167053 9.600163 
1 1 1   19   21   22 o   45.897   4.9874   45.855   4.9614   45.940   8.6534 -0.8524704E-01 9.974797 
1 1 1   19   21   23 o   21.663   5.3422   20.984   7.2366   22.342   7.8604 -1.357304 10.68430 
1 1 1   19   21   24 o   54.452   3.7013   53.573   5.6079   55.330   4.8322 -1.757130 7.402620 
1 1 1   19   21   25 o   44.144   4.1289   46.167   5.6408   42.121   6.0310 4.046169 8.257799 
1 1 1   19   21   26 o   15.625   4.8827   15.476   6.9625   15.774   6.8472 -0.2974205 9.765329 
1 1 1   19   21   27 f   16.188   5.3562   17.892   8.4015   14.484   6.6462 3.407309 10.71246 
1 1 1   19   21   28 f   13.495   4.4938   14.481   6.7303   12.509   5.9565 1.971569 8.987600 
1 1 1   19   22    0 o   39.221   2.3200   39.221   2.3200  ?   ?       ?      ? 
1 1 1   19   22    1 o   47.717   3.1335   47.717   3.1335  ?   ?       ?      ? 
1 1 1   19   22    2 o   70.617   2.3780   73.127   2.6688   68.107   3.9366 5.020294 4.756024 
1 1 1   19   22    3 o   30.483   2.1794   27.194   3.1045   33.771   3.0596 -6.576149 4.358799 
1 1 1   19   22    4 o   69.420   2.2746   69.373   2.8196   69.466   3.5701 -0.9314728E-01 4.549258 
1 1 1   19   22    5 o   44.610   2.0069   44.284   2.5432   44.936   3.1052 -0.6513062 4.013725 
1 1 1   19   22    6 o   23.647   3.1590   21.755   4.2792   25.539   4.6482 -3.784546 6.317991 
1 1 1   19   22    7 o   45.730   2.0419   46.955   2.3561   44.505   3.3357 2.449688 4.083889 
1 1 1   19   22    8 f   99.518   3.0011  108.352   4.1380   90.684   4.3479 17.66776 6.002270 
1 1 1   19   22    9 o   15.881   4.0789   14.454   5.8896   17.307   5.6445 -2.853030 8.157711 
1 1 1   19   22   10 o   18.316   4.2269   15.151   6.1414   21.482   5.8094 -6.331104 8.453773 
1 1 1   19   22   11 o   67.794   2.9398   72.217   4.1301   63.372   4.1847 8.844849 5.879617 
1 1 1   19   22   12 o   97.258   3.7917   90.872   5.4720  103.643   5.2503 -12.77072 7.583439 
1 1 1   19   22   13 o   50.418   3.2770   40.621   4.9070   60.215   4.3446 -19.59469 6.553937 
1 1 1   19   22   14 o   17.402   4.3056   12.035   5.4781   22.770   6.6440 -10.73550 8.611191 
1 1 1   19   22   15 o   18.531   4.3722   12.273   5.5607   24.789   6.7486 -12.51595 8.744457 
1 1 1   19   22   16 o   28.317   3.6886   12.521   5.6902   44.113   4.6953 -31.59214 7.377298 
1 1 1   19   22   17 o   44.972   4.3851   43.261   7.1459   46.684   5.0844 -3.423382 8.770106 
1 1 1   19   22   18 o   52.567   3.6521   49.446   5.3193   55.689   5.0055 -6.242851 7.304126 
1 1 1   19   22   19 o   62.743   3.7244   62.167   5.1686   63.319   5.3639 -1.152100 7.448851 
1 1 1   19   22   20 o   50.779   3.6956   51.569   4.8547   49.989   5.5733 1.579445 7.391165 
1 1 1   19   22   21 o   45.107   3.7319   47.030   5.0845   43.183   5.4641 3.846970 7.463801 
1 1 1   19   22   22 o   19.961   5.2529   18.868   7.3694   21.054   7.4875 -2.186066 10.50579 
1 1 1   19   22   23 o   33.084   5.0671   35.713   6.6884   30.456   7.6136 5.256687 10.13419 
1 1 1   19   22   24 o   72.005   3.9151   71.089   5.3318   72.922   5.7344 -1.833511 7.830124 
1 1 1   19   22   25 o   24.288   5.4274   30.039   7.7862   18.536   7.5632 11.50373 10.85487 
1 1 1   19   22   26 o   31.952   5.5743   26.813   8.1720   37.091   7.5834 -10.27783 11.14850 
1 1 1   19   22   27 o   19.727   5.6034   18.472   7.6705   20.981   8.1704 -2.508322 11.20673 
1 1 1   19   22   28 f   15.089   4.8787   15.583   7.0790   14.596   6.7152 0.9867744 9.757379 
1 1 1   19   23    0 o   16.711   5.0212   16.711   5.0212  ?   ?       ?      ? 
1 1 1   19   23    1 o   37.701   2.5963   37.701   2.5963  ?   ?       ?      ? 
1 1 1   19   23    2 o   21.597   3.1273   21.233   4.3329   21.960   4.5107 -0.7271175 6.254649 
1 1 1   19   23    3 o   49.418   1.9890   52.374   2.3568   46.463   3.2046 5.911419 3.978001 
1 1 1   19   23    4 o   31.619   2.2546   26.801   3.3273   36.438   3.0432 -9.637386 4.509116 
1 1 1   19   23    5 o   21.640   2.7831   17.500   4.0720   25.781   3.7948 -8.280910 5.566136 
1 1 1   19   23    6 f   56.213   2.1291   56.648   2.6306   55.778   3.3484 0.8699646 4.258204 
1 1 1   19   23    7 o   16.956   3.7542   15.493   5.1063   18.420   5.5048 -2.927552 7.508456 
1 1 1   19   23    8 o   38.617   2.5673   36.923   3.1057   40.310   4.0889 -3.387005 5.134671 
1 1 1   19   23    9 o   23.226   3.5374   23.969   4.5303   22.484   5.4342 1.484451 7.074861 
1 1 1   19   23   10 o   58.258   4.3372   31.810   7.7552   84.705   3.8860 -52.89424 8.674337 
1 1 1   19   23   11 o   84.529   4.1750   79.771   6.7753   89.287   4.8803 -9.516884 8.349965 
1 1 1   19   23   12 o   30.995   4.0421   28.896   6.3368   33.094   5.0200 -4.197037 8.084244 
1 1 1   19   23   13 o   58.982   3.0595   59.316   4.3823   58.649   4.2704 0.6665077 6.118941 
1 1 1   19   23   14 o   51.299   4.1393   32.563   6.8759   70.035   4.6104 -37.47167 8.278515 
1 1 1   19   23   15 f   29.756   4.3756   21.338   7.1472   38.173   5.0498 -16.83580 8.751157 
1 1 1   19   23   16 o   27.677   3.6540   12.121   5.5289   43.233   4.7790 -31.11168 7.308082 
1 1 1   19   23   17 o   56.430   4.5868   49.283   8.0903   63.577   4.3246 -14.29370 9.173588 
1 1 1   19   23   18 o   35.918   3.7807   35.290   5.4462   36.546   5.2453 -1.256077 7.561372 
1 1 1   19   23   19 o   17.902   4.9748   14.961   6.4619   20.843   7.5655 -5.882346 9.949535 
1 1 1   19   23   20 o   22.827   5.2889   19.434   7.2377   26.220   7.7139 -6.785749 10.57779 
1 1 1   19   23   21 o   32.903   4.8737   30.746   6.9066   35.060   6.8782 -4.313641 9.747366 
1 1 1   19   23   22 o   21.447   5.4799   24.496   7.9954   18.398   7.4960 6.098164 10.95973 
1 1 1   19   23   23 o   28.086   5.7407   25.582   7.9080   30.589   8.3237 -5.006964 11.48131 
1 1 1   19   23   24 o   21.127   5.3185   14.171   6.4534   28.082   8.4558 -13.91080 10.63707 
1 1 1   19   23   25 o   18.915   5.3945   18.071   7.3677   19.758   7.8816 -1.687307 10.78903 
1 1 1   19   23   26 o   14.752   4.7487   15.428   6.8741   14.075   6.5533 1.353415 9.497325 
1 1 1   19   23   27 o   13.742   4.5044   13.307   6.2722   14.177   6.4666 -0.8697128 9.008746 
1 1 1   19   24    0 o   18.426   4.9738   18.426   4.9738  ?   ?       ?      ? 
1 1 1   19   24    1 o   23.263   3.4690   23.263   3.4690  ?   ?       ?      ? 
1 1 1   19   24    2 f   10.447   4.3546   10.447   4.3546  ?   ?       ?      ? 
1 1 1   19   24    3 o   24.170   2.7208   23.160   3.5509   25.180   4.1234 -2.019911 5.441688 
1 1 1   19   24    4 o   31.592   2.3354   29.139   3.1402   34.046   3.4578 -4.907574 4.670895 
1 1 1   19   24    5 o   25.569   3.3393   24.797   3.6592   26.341   5.5870 -1.543472 6.678649 
1 1 1   19   24    6 o   41.005   2.3592   40.351   2.8139   41.659   3.7874 -1.307693 4.718313 
1 1 1   19   24    7 o   67.618   2.9665   76.908   4.3178   58.327   4.0692 18.58068 5.933085 
1 1 1   19   24    8 o   12.592   3.6248   12.672   4.9373   12.512   5.3084 0.1601152 7.249580 
1 1 1   19   24    9 o   16.787   3.8229   15.209   5.1132   18.364   5.6844 -3.155442 7.645715 
1 1 1   19   24   10 o   13.523   3.8018   12.599   5.1451   14.447   5.5984 -1.848125 7.603567 
1 1 1   19   24   11 o   14.768   4.5713   17.775   7.5259   11.760   5.1913 6.014672 9.142674 
1 1 1   19   24   12 f   14.352   4.2104   14.861   6.1162   13.842   5.7881 1.019415 8.420844 
1 1 1   19   24   13 o   15.732   4.3341   19.909   6.9724   11.555   5.1499 8.354065 8.668111 
1 1 1   19   24   14 o   21.779   4.4898   15.265   6.5422   28.292   6.1508 -13.02752 8.979576 
1 1 1   19   24   15 o   40.618   4.3110   21.379   7.4405   59.856   4.3563 -38.47720 8.621946 
1 1 1   19   24   16 o   21.966   5.5238   18.801   8.3509   25.130   7.2326 -6.328331 11.04750 
1 1 1   19   24   17 o   47.820   5.9861   43.717   5.6194   51.923   10.571 -8.206230 11.97211 
1 1 1   19   24   18 o   25.410   5.1830   22.548   7.1632   28.272   7.4927 -5.724443 10.36590 
1 1 1   19   24   19 o   16.116   4.8181   15.155   6.5731   17.078   7.0463 -1.923127 9.636166 
1 1 1   19   24   20 o   35.530   4.6580   30.267   7.4648   40.793   5.5735 -10.52622 9.315929 
1 1 1   19   24   21 o   24.676   4.9919   17.989   7.2501   31.363   6.8639 -13.37450 9.983823 
1 1 1   19   24   22 o   27.947   4.6703   16.520   6.9981   39.373   6.1866 -22.85306 9.340568 
1 1 1   19   24   23 o   15.143   4.7349   15.909   6.9008   14.378   6.4852 1.530449 9.469827 
1 1 1   19   24   24 o   17.046   5.1712   18.696   7.7011   15.395   6.9034 3.301659 10.34239 
1 1 1   19   24   25 o   21.303   4.9524   12.410   5.9651   30.196   7.9070 -17.78648 9.904767 
1 1 1   19   24   26 o   16.390   4.9605   12.063   5.7876   20.716   8.0579 -8.652449 9.920986 
1 1 1   19   24   27 o   14.599   4.7271   12.101   5.7872   17.097   7.4761 -4.996638 9.454265 
1 1 1   19   25    0 o   47.126   2.5242   47.126   2.5242  ?   ?       ?      ? 
1 1 1   19   25    1 o   43.197   2.7818   43.197   2.7818  ?   ?       ?      ? 
1 1 1   19   25    2 f   37.584   2.6226   37.584   2.6226  ?   ?       ?      ? 
1 1 1   19   25    3 o   38.278   2.6256   38.278   2.6256  ?   ?       ?      ? 
1 1 1   19   25    4 o   19.122   3.4531   18.338   4.5814   19.906   5.1678 -1.568054 6.906194 
1 1 1   19   25    5 o   19.113   3.5344   19.201   4.5981   19.024   5.3689 0.1770248 7.068791 
1 1 1   19   25    6 o   30.689   2.8750   25.672   3.5842   35.706   4.4963 -10.03402 5.750045 
1 1 1   19   25    7 o   11.841   3.4275   13.858   5.0844   9.8229   4.5979 4.035222 6.855097 
1 1 1   19   25    8 o   29.402   2.9291   30.340   2.9159   28.464   5.0809 1.875643 5.858124 
1 1 1   19   25    9 o   17.595   3.9227   14.373   5.1547   20.817   5.9143 -6.443723 7.845359 
1 1 1   19   25   10 o   51.645   2.8426   53.056   4.0920   50.234   3.9468 2.822151 5.685199 
1 1 1   19   25   11 o   79.838   2.8128   80.502   3.3615   79.175   4.5109 1.326309 5.625675 
1 1 1   19   25   12 o   45.514   2.7259   44.693   3.2466   46.335   4.3797 -1.641491 5.451837 
1 1 1   19   25   13 o   21.440   4.6727   24.825   6.9138   18.055   6.2877 6.770058 9.345364 
1 1 1   19   25   14 o   22.778   4.3544   14.993   6.3121   30.562   6.0000 -15.56859 8.708823 
1 1 1   19   25   15 o   19.107   5.5659   25.815   9.6141   12.399   5.6112 13.41578 11.13182 
1 1 1   19   25   16 o   54.692   3.2174   53.429   4.5498   55.955   4.5505 -2.526733 6.434881 
1 1 1   19   25   17 o   25.808   4.9591   24.013   7.0503   27.603   6.9760 -3.589737 9.918205 
1 1 1   19   25   18 o   30.385   4.5516   22.177   7.1899   38.593   5.5832 -16.41662 9.103118 
1 1 1   19   25   19 o   33.224   4.4293   19.483   7.1307   46.965   5.2562 -27.48259 8.858563 
1 1 1   19   25   20 o   18.887   5.0774   15.375   6.5780   22.399   7.7363 -7.024032 10.15482 
1 1 1   19   25   21 o   29.635   4.1276   13.445   6.1977   45.825   5.4530 -32.37971 8.255123 
1 1 1   19   25   22 o   21.456   4.8097   12.610   5.9775   30.301   7.5367 -17.69064 9.619391 
1 1 1   19   25   23 o   32.737   6.2463   31.978   10.046   33.497   7.4264 -1.519455 12.49258 
1 1 1   19   25   24 o   27.619   5.5886   25.879   8.1521   29.359   7.6467 -3.479912 11.17716 
1 1 1   19   25   25 o   23.580   5.7468   24.286   8.1723   22.875   8.0818 1.411280 11.49355 
1 1 1   19   25   26 o   16.520   5.0664   18.550   7.6061   14.490   6.6948 4.059655 10.13276 
1 1 1   19   26    0 o   8.4915   3.9417   8.4915   3.9417  ?   ?       ?      ? 
1 1 1   19   26    1 o   21.657   4.1389   21.657   4.1389  ?   ?       ?      ? 
1 1 1   19   26    2 o   10.976   4.5719   10.976   4.5719  ?   ?       ?      ? 
1 1 1   19   26    3 o   22.401   4.0962   22.401   4.0962  ?   ?       ?      ? 
1 1 1   19   26    4 o   29.701   3.1567   29.701   3.1567  ?   ?       ?      ? 
1 1 1   19   26    5 o   25.337   3.0249   27.785   3.4022   22.889   5.0024 4.896294 6.049718 
1 1 1   19   26    6 o   30.867   2.6229   25.911   3.8437   35.823   3.5698 -9.911795 5.245718 
1 1 1   19   26    7 o   19.858   3.5780   22.249   4.3751   17.467   5.6628 4.782276 7.156039 
1 1 1   19   26    8 o   24.283   3.5349   28.507   3.4645   20.060   6.1627 8.447285 7.069779 
1 1 1   19   26    9 o   53.402   2.8280   56.562   3.7247   50.241   4.2564 6.321404 5.656037 
1 1 1   19   26   10 o   16.125   4.0348   15.407   5.3168   16.842   6.0704 -1.435003 8.069595 
1 1 1   19   26   11 o   43.955   2.5961   46.325   2.8406   41.585   4.3461 4.740002 5.192116 
1 1 1   19   26   12 o   12.830   3.7210   12.010   4.9964   13.650   5.5153 -1.639554 7.441941 
1 1 1   19   26   13 o   14.007   3.9811   13.097   5.3117   14.918   5.9316 -1.821471 7.962295 
1 1 1   19   26   14 o   38.870   3.3254   40.593   5.1118   37.148   4.2547 3.445137 6.650740 
1 1 1   19   26   15 o   56.724   3.1694   58.585   4.4259   54.863   4.5380 3.721855 6.338897 
1 1 1   19   26   16 o   41.575   3.5178   35.320   5.5094   47.829   4.3755 -12.50833 7.035510 
1 1 1   19   26   17 o   22.779   6.1730   19.005   7.2530   26.553   9.9909 -7.547829 12.34608 
1 1 1   19   26   18 o   16.345   4.8319   14.852   6.5687   17.837   7.0880 -2.984911 9.663725 
1 1 1   19   26   19 o   24.962   6.2764   26.004   9.7189   23.920   7.9444 2.083988 12.55271 
1 1 1   19   26   20 o   30.556   5.1397   31.997   7.0317   29.115   7.4980 2.881617 10.27934 
1 1 1   19   26   21 o   20.194   5.1473   23.834   7.7269   16.554   6.8025 7.280121 10.29459 
1 1 1   19   26   22 f   19.146   5.2865   19.558   7.5520   18.734   7.3996 0.8241959 10.57292 
1 1 1   19   26   23 o   19.863   5.3190   15.416   6.8362   24.310   8.1506 -8.893978 10.63795 
1 1 1   19   26   24 o   16.051   4.8831   12.258   5.8514   19.844   7.8191 -7.585320 9.766148 
1 1 1   19   26   25 o   15.170   4.7901   14.253   6.4553   16.087   7.0788 -1.833734 9.580192 
1 1 1   19   27    0 o   25.421   3.5339   25.421   3.5339  ?   ?       ?      ? 
1 1 1   19   27    1 o   20.655   4.6915   20.655   4.6915  ?   ?       ?      ? 
1 1 1   19   27    2 o   12.526   4.8539   12.526   4.8539  ?   ?       ?      ? 
1 1 1   19   27    3 o   13.163   4.9343   13.163   4.9343  ?   ?       ?      ? 
1 1 1   19   27    4 o   11.705   4.7936   11.705   4.7936  ?   ?       ?      ? 
1 1 1   19   27    5 o   21.224   4.6862   21.224   4.6862  ?   ?       ?      ? 
1 1 1   19   27    6 o   35.370   2.5758   34.949   3.2194   35.790   4.0218 -0.8406448 5.151680 
1 1 1   19   27    7 o   28.694   2.8358   25.545   3.6482   31.844   4.3425 -6.298464 5.671550 
1 1 1   19   27    8 o   21.743   3.6012   23.731   4.4866   19.754   5.6342 3.977926 7.202329 
1 1 1   19   27    9 f   17.319   4.1163   16.012   5.4722   18.625   6.1507 -2.613266 8.232657 
1 1 1   19   27   10 o   50.114   2.4977   48.050   3.2535   52.178   3.7907 -4.128498 4.995449 
1 1 1   19   27   11 o   35.573   2.7042   29.032   3.7052   42.115   3.9398 -13.08241 5.408390 
1 1 1   19   27   12 o   15.531   4.1483   14.745   5.6276   16.317   6.0962 -1.572507 8.296598 
1 1 1   19   27   13 o   16.121   4.6737   15.627   5.7380   16.616   7.3791 -0.9884071 9.347476 
1 1 1   19   27   14 o   24.244   3.7020   24.015   3.9709   24.472   6.2491 -0.4570599 7.404025 
1 1 1   19   27   15 o   20.284   4.6410   20.592   6.4201   19.977   6.7035 0.6150570 9.281982 
1 1 1   19   27   16 o   15.275   4.3964   12.649   5.8936   17.901   6.5253 -5.252099 8.792864 
1 1 1   19   27   17 o   18.411   4.9009   18.324   6.9394   18.497   6.9226 -0.1732140 9.801890 
1 1 1   19   27   18 f   18.362   4.9003   21.139   7.4543   15.585   6.3629 5.554054 9.800675 
1 1 1   19   27   19 o   20.957   5.1337   19.499   7.1893   22.415   7.3301 -2.916168 10.26730 
1 1 1   19   27   20 o   15.370   4.8116   15.675   6.8618   15.065   6.7471 0.6107197 9.623300 
1 1 1   19   27   21 o   20.814   5.3260   18.112   7.4710   23.517   7.5927 -5.404898 10.65199 
1 1 1   19   27   22 o   17.013   5.0971   14.272   6.5825   19.753   7.7840 -5.480519 10.19412 
1 1 1   19   27   23 o   14.749   4.7426   13.176   6.1675   16.321   7.2064 -3.145164 9.485279 
1 1 1   19   27   24 o   27.843   7.6359  ?   ?    27.843   7.6359      ?      ? 
1 1 1   19   28    0 o   23.064   4.2223   23.064   4.2223  ?   ?       ?      ? 
1 1 1   19   28    1 o   12.072   4.8890   12.072   4.8890  ?   ?       ?      ? 
1 1 1   19   28    2 o   12.442   5.1961   12.442   5.1961  ?   ?       ?      ? 
1 1 1   19   28    3 o   15.689   5.1059   15.689   5.1059  ?   ?       ?      ? 
1 1 1   19   28    4 o   13.825   5.1774   13.825   5.1774  ?   ?       ?      ? 
1 1 1   19   28    5 o   13.008   5.0333   13.008   5.0333  ?   ?       ?      ? 
1 1 1   19   28    6 o   27.568   3.0765   28.754   3.4874   26.383   5.0694 2.371227 6.153090 
1 1 1   19   28    7 o   32.028   2.8103   34.356   3.1396   29.700   4.6620 4.656000 5.620595 
1 1 1   19   28    8 o   21.445   3.6899   22.589   4.8317   20.301   5.5781 2.287949 7.379729 
1 1 1   19   28    9 o   15.373   3.9312   15.952   5.3855   14.793   5.7282 1.158796 7.862306 
1 1 1   19   28   10 o   14.486   3.9789   15.802   5.6309   13.170   5.6232 2.631626 7.957831 
1 1 1   19   28   11 o   16.812   4.2057   15.535   5.6373   18.089   6.2428 -2.553979 8.411401 
1 1 1   19   28   12 o   16.565   4.7799   13.181   5.4357   19.948   7.8641 -6.766522 9.559843 
1 1 1   19   28   13 o   27.976   3.1218   22.106   4.2700   33.846   4.5551 -11.73962 6.243576 
1 1 1   19   28   14 o   21.800   4.2162   20.440   5.8197   23.160   6.1021 -2.719645 8.432333 
1 1 1   19   28   15 o   11.903   3.5192   13.608   5.1241   10.198   4.8254 3.410038 7.038486 
1 1 1   19   28   16 o   15.956   4.8262   15.616   6.1488   16.296   7.4404 -0.6791286 9.652363 
1 1 1   19   28   17 f   27.993   4.1052   22.117   6.3452   33.868   5.2103 -11.75088 8.210312 
1 1 1   19   28   18 o   14.845   4.2811   11.295   5.4161   18.395   6.6316 -7.100417 8.562197 
1 1 1   19   28   19 o   15.342   5.0644   17.789   8.3350   12.895   5.7551 4.893250 10.12879 
1 1 1   19   28   20 o   17.061   4.8511   19.321   7.3333   14.802   6.3527 4.519790 9.702291 
1 1 1   19   28   21 o   14.400   4.5378   12.745   5.9714   16.055   6.8344 -3.309680 9.075577 
1 1 1   19   28   22 o   13.159   4.3196   15.739   6.9169   10.579   5.1763 5.159696 8.639272 
1 1 1   19   28   23 o   14.371   4.5782   13.108   6.1481   15.634   6.7852 -2.526191 9.156305 
1 1 1   19   29    0 o   13.594   5.1593   13.594   5.1593  ?   ?       ?      ? 
1 1 1   19   29    1 o   11.663   4.8592   11.663   4.8592  ?   ?       ?      ? 
1 1 1   19   29    2 o   15.334   4.9347   15.334   4.9347  ?   ?       ?      ? 
1 1 1   19   29    3 o   17.462   5.1859   17.462   5.1859  ?   ?       ?      ? 
1 1 1   19   29    4 o   30.563   3.6289   30.563   3.6289  ?   ?       ?      ? 
1 1 1   19   29    5 o   28.045   3.7407   28.045   3.7407  ?   ?       ?      ? 
1 1 1   19   29    6 o   15.825   5.2786   15.825   5.2786  ?   ?       ?      ? 
1 1 1   19   29    7 o   42.892   2.4735   45.555   2.9127   40.228   3.9985 5.327763 4.946906 
1 1 1   19   29    8 o   21.624   3.9421   22.342   5.3724   20.907   5.7705 1.435040 7.884294 
1 1 1   19   29    9 o   18.678   3.9611   14.931   5.6452   22.426   5.5582 -7.494251 7.922273 
1 1 1   19   29   10 o   13.755   3.7696   17.274   5.8262   10.236   4.7849 7.037605 7.539249 
1 1 1   19   29   11 o   16.635   4.6821   14.467   5.5737   18.803   7.5248 -4.336204 9.364255 
1 1 1   19   29   12 o   26.970   3.8394   25.877   5.2222   28.064   5.6296 -2.187788 7.678812 
1 1 1   19   29   13 o   25.967   3.8489   23.016   5.5036   28.917   5.3820 -5.900219 7.697791 
1 1 1   19   29   14 o   14.646   4.2061   13.697   5.6329   15.594   6.2478 -1.896505 8.412204 
1 1 1   19   29   15 o   21.763   4.4720   16.786   6.7474   26.740   5.8711 -9.954048 8.944065 
1 1 1   19   29   16 o   18.399   4.5451   18.939   6.4018   17.859   6.4537 1.080105 9.090290 
1 1 1   19   29   17 o   23.662   4.3413   28.278   5.6913   19.045   6.5573 9.233521 8.682667 
1 1 1   19   29   18 o   23.678   4.4843   26.575   5.8015   20.781   6.8394 5.794333 8.968534 
1 1 1   19   29   19 o   19.876   4.4709   17.231   5.4396   22.520   7.0970 -5.289146 8.941878 
1 1 1   19   29   20 o   26.965   3.9592   13.158   6.1625   40.773   4.9722 -27.61537 7.918324 
1 1 1   19   29   21 o   16.054   4.7749   12.911   6.0868   19.198   7.3585 -6.286829 9.549730 
1 1 1   19   30    0 o   18.699   5.8441   18.699   5.8441  ?   ?       ?      ? 
1 1 1   19   30    1 o   10.711   4.7116   10.711   4.7116  ?   ?       ?      ? 
1 1 1   19   30    2 o   20.536   4.9673   20.536   4.9673  ?   ?       ?      ? 
1 1 1   19   30    3 o   16.307   5.4712   16.307   5.4712  ?   ?       ?      ? 
1 1 1   19   30    4 o   20.049   5.2713   20.049   5.2713  ?   ?       ?      ? 
1 1 1   19   30    5 o   14.919   5.4863   14.919   5.4863  ?   ?       ?      ? 
1 1 1   19   30    6 o   14.374   5.5386   14.374   5.5386  ?   ?       ?      ? 
1 1 1   19   30    7 o   12.342   5.2942   12.342   5.2942  ?   ?       ?      ? 
1 1 1   19   30    8 o   29.951   3.5687   32.626   4.4249   27.275   5.6002 5.350880 7.137371 
1 1 1   19   30    9 o   24.512   3.8566   24.701   5.5613   24.324   5.3448 0.3762779 7.713291 
1 1 1   19   30   10 o   13.954   4.0128   12.265   5.3727   15.643   5.9618 -3.377923 8.025539 
1 1 1   19   30   11 o   15.935   4.3599   18.908   6.6861   12.961   5.5973 5.947021 8.719769 
1 1 1   19   30   12 o   23.953   3.5474   23.491   4.3618   24.415   5.5956 -0.9244862 7.094814 
1 1 1   19   30   13 o   18.215   4.2303   20.745   5.7396   15.685   6.2159 5.060183 8.460540 
1 1 1   19   30   14 o   14.531   4.0948   15.197   5.7307   13.864   5.8506 1.332697 8.189631 
1 1 1   19   30   15 o   13.150   4.0243   12.806   5.4751   13.495   5.8994 -0.6890297 8.048594 
1 1 1   19   30   16 o   15.975   4.2409   14.671   5.2201   17.279   6.6852 -2.608411 8.481809 
1 1 1   19   30   17 o   14.657   4.3796   14.866   6.1872   14.448   6.2000 0.4180717 8.759114 
1 1 1   19   30   18 o   14.721   4.2485   15.911   6.1753   13.530   5.8364 2.380425 8.496974 
1 1 1   19   30   19 o   15.720   4.5214   17.017   6.5314   14.423   6.2542 2.593651 9.042887 
1 1 1   19   31    3 o   31.280   4.5072   31.280   4.5072  ?   ?       ?      ? 
1 1 1   19   31    4 o   11.507   5.0112   11.507   5.0112  ?   ?       ?      ? 
1 1 1   19   31    5 o   10.613   4.7402   10.613   4.7402  ?   ?       ?      ? 
1 1 1   19   31    6 o   19.279   6.3457   19.279   6.3457  ?   ?       ?      ? 
1 1 1   19   31    7 o   12.525   5.3417   12.525   5.3417  ?   ?       ?      ? 
1 1 1   19   31    8 o   17.641   5.8423   17.641   5.8423  ?   ?       ?      ? 
1 1 1   19   31    9 o   19.131   4.2863   19.546   6.0601   18.717   6.0634 0.8289738 8.572587 
1 1 1   19   31   10 o   22.397   4.2189   24.292   5.7549   20.502   6.1706 3.789898 8.437716 
1 1 1   19   31   11 o   29.903   3.7791   22.397   6.1519   37.410   4.3909 -15.01327 7.558199 
1 1 1   19   31   12 o   17.650   3.9939   18.692   5.1554   16.608   6.1013 2.084618 7.987758 
1 1 1   19   31   13 f   21.438   4.2831   22.741   5.7024   20.135   6.3923 2.606342 8.566168 
1 1 1   19   31   14 o   13.701   3.8368   14.829   5.2729   12.574   5.5749 2.255291 7.673554 
1 1 1   19   31   15 o   11.207   3.6432   11.686   5.2075   10.729   5.0965 0.9565430 7.286458 
1 1 1   19   31   16 o   18.575   4.1060   15.920   5.0777   21.230   6.4540 -5.309947 8.212044 
1 1 1   20  -13    0 o   23.752   5.9036   25.696   7.9248   21.808   8.7525 3.887775 11.80713 
1 1 1   20  -13    1 f   15.901   5.0944   14.288   6.5380   17.514   7.8145 -3.225403 10.18880 
1 1 1   20  -12    0 o   11.482   3.6959   11.715   5.1087   11.248   5.3423 0.4662533 7.391803 
1 1 1   20  -12    1 o   17.573   4.9495   20.142   7.6185   15.004   6.3206 5.138629 9.899078 
1 1 1   20  -12    2 o   12.071   3.7619   11.916   5.0292   12.226   5.5958 -0.3100758 7.523704 
1 1 1   20  -12    3 o   21.844   5.8187   23.855   8.1217   19.833   8.3346 4.022274 11.63736 
1 1 1   20  -12    4 o   19.370   5.5791   16.678   7.2417   22.062   8.4891 -5.383877 11.15828 
1 1 1   20  -12    5 o   12.233   3.8596   12.944   5.4567   11.522   5.4598 1.422787 7.719151 
1 1 1   20  -11    0 o   16.792   5.1603   14.858   6.5979   18.727   7.9361 -3.868918 10.32056 
1 1 1   20  -11    1 o   17.894   5.3907   17.002   7.1577   18.787   8.0626 -1.784573 10.78139 
1 1 1   20  -11    2 o   24.130   5.2695   26.064   7.8327   22.195   7.0511 3.868681 10.53890 
1 1 1   20  -11    3 o   14.311   4.4784   15.610   6.9318   13.011   5.6722 2.598660 8.956796 
1 1 1   20  -11    4 f   14.922   4.1010   14.652   5.4802   15.192   6.1025 -0.5403557 8.202024 
1 1 1   20  -11    5 f   16.346   4.7651   14.980   6.8111   17.712   6.6657 -2.732007 9.530137 
1 1 1   20  -11    6 f   20.517   5.6352   15.380   6.9583   25.653   8.8658 -10.27267 11.27034 
1 1 1   20  -11    7 o   17.848   5.1611   22.017   8.2543   13.680   6.1977 8.336188 10.32210 
1 1 1   20  -11    8 o   20.348   5.4215   24.030   8.3356   16.666   6.9346 7.364498 10.84297 
1 1 1   20  -10    0 o   22.285   4.8880   21.791   7.4749   22.778   6.3006 -0.9869804 9.776091 
1 1 1   20  -10    1 o   19.719   4.1177   22.250   4.8836   17.188   6.6311 5.062067 8.235361 
1 1 1   20  -10    2 o   19.605   5.4448   21.123   7.6274   18.087   7.7722 3.035761 10.88962 
1 1 1   20  -10    3 o   14.759   4.5476   10.308   4.6290   19.211   7.8292 -8.902649 9.095243 
1 1 1   20  -10    4 o   22.431   5.1868   22.083   7.8853   22.778   6.7405 -0.6944427 10.37361 
1 1 1   20  -10    5 o   13.381   4.3134   14.269   6.5742   12.493   5.5857 1.776036 8.626708 
1 1 1   20  -10    6 o   16.566   4.4816   13.943   5.5225   19.189   7.0597 -5.246165 8.963103 
1 1 1   20  -10    7 o   29.319   4.3081   37.483   4.1773   21.155   7.5359 16.32751 8.616248 
1 1 1   20  -10    8 f   23.292   5.8323   28.543   8.4649   18.040   8.0255 10.50309 11.66464 
1 1 1   20  -10    9 o   20.509   5.6373   22.844   8.4791   18.173   7.4312 4.670691 11.27467 
1 1 1   20  -10   10 o   14.166   4.1797   16.642   6.1325   11.690   5.6808 4.951949 8.359373 
1 1 1   20   -9    0 o   20.312   5.0042   20.334   7.4609   20.289   6.6712 0.4486275E-01 10.00847 
1 1 1   20   -9    1 o   42.532   3.6547   43.222   5.7864   41.843   4.4658 1.379379 7.309308 
1 1 1   20   -9    2 o   23.858   4.0525   23.002   5.0173   24.714   6.3654 -1.711477 8.105079 
1 1 1   20   -9    3 o   22.653   5.6883   21.351   7.7208   23.954   8.3557 -2.602715 11.37664 
1 1 1   20   -9    4 o   24.475   4.6922   27.487   4.5551   21.463   8.2047 6.023787 9.384354 
1 1 1   20   -9    5 o   19.393   5.0474   22.850   7.9409   15.935   6.2327 6.914759 10.09474 
1 1 1   20   -9    6 f   17.277   4.8335   16.714   7.2196   17.840   6.4288 -1.126013 9.667096 
1 1 1   20   -9    7 o   22.165   4.9961   18.421   7.6410   25.910   6.4390 -7.489742 9.992264 
1 1 1   20   -9    8 o   18.309   4.6385   19.686   6.1171   16.932   6.9745 2.754063 9.276965 
1 1 1   20   -9    9 o   14.529   4.5790   9.8067   4.6767   19.251   7.8737 -9.443776 9.157920 
1 1 1   20   -9   10 o   23.936   5.5208   25.539   6.0462   22.333   9.2391 3.206329 11.04167 
1 1 1   20   -9   11 o   16.777   5.1376   18.245   7.5795   15.308   6.9376 2.937210 10.27514 
1 1 1   20   -9   12 o   22.442   5.3181   30.833   8.3872   14.052   6.5409 16.78086 10.63620 
1 1 1   20   -8    0 o   62.156   2.9037   62.554   3.4336   61.758   4.6835 0.7955551 5.807299 
1 1 1   20   -8    1 o   69.102   3.5925   71.929   5.1185   66.275   5.0424 5.654167 7.185035 
1 1 1   20   -8    2 o   40.098   3.2384   39.126   4.8448   41.070   4.2985 -1.944000 6.476869 
1 1 1   20   -8    3 o   31.099   3.5262   34.347   3.6123   27.851   6.0570 6.496563 7.052331 
1 1 1   20   -8    4 o   22.836   5.6787   22.737   7.8354   22.934   8.2216 -0.1972179 11.35732 
1 1 1   20   -8    5 o   27.039   3.7317   28.233   4.1855   25.844   6.1794 2.389486 7.463459 
1 1 1   20   -8    6 o   18.996   5.1961   22.484   8.2360   15.508   6.3378 6.976048 10.39225 
1 1 1   20   -8    7 o   15.652   4.8085   16.764   7.4107   14.541   6.1293 2.222971 9.616986 
1 1 1   20   -8    8 o   19.694   5.4718   19.867   8.0387   19.521   7.4258 0.3454533 10.94368 
1 1 1   20   -8    9 f   22.982   5.5700   27.874   8.5534   18.091   7.1373 9.783430 11.14009 
1 1 1   20   -8   10 o   25.340   5.8203   30.426   8.7427   20.254   7.6856 10.17109 11.64058 
1 1 1   20   -8   11 o   16.535   5.0934   17.315   7.4291   15.756   6.9700 1.559032 10.18689 
1 1 1   20   -8   12 o   18.262   5.2620   21.186   8.0400   15.339   6.7906 5.847280 10.52398 
1 1 1   20   -8   13 o   20.357   4.8272   24.310   6.2175   16.403   7.3858 7.907145 9.654412 
1 1 1   20   -8   14 o   15.019   4.8526   15.216   6.9776   14.822   6.7455 0.3942928 9.705107 
1 1 1   20   -7    0 o   54.081   3.1014   54.045   4.3421   54.116   4.4295 -0.7080460E-01 6.202804 
1 1 1   20   -7    1 o   27.225   3.9135   30.145   5.5400   24.305   5.5291 5.839867 7.827017 
1 1 1   20   -7    2 o   28.492   3.3946   30.897   3.7659   26.086   5.6491 4.810667 6.789294 
1 1 1   20   -7    3 o   17.375   4.4124   21.746   6.7882   13.004   5.6391 8.742785 8.824896 
1 1 1   20   -7    4 o   46.540   3.6061   46.239   3.6810   46.840   6.2021 -0.6014595 7.212162 
1 1 1   20   -7    5 o   54.092   3.5715   53.307   5.8335   54.877   4.1222 -1.569916 7.143016 
1 1 1   20   -7    6 o   45.448   3.0363   48.272   3.6638   42.625   4.8427 5.646687 6.072505 
1 1 1   20   -7    7 o   62.126   3.0936   63.387   3.5882   60.865   5.0405 2.522781 6.187213 
1 1 1   20   -7    8 f   29.522   5.3724   30.689   8.2885   28.354   6.8377 2.334826 10.74487 
1 1 1   20   -7    9 o   25.778   5.6137   28.787   8.4464   22.769   7.3968 6.017818 11.22738 
1 1 1   20   -7   10 o   17.800   5.2396   18.431   7.8336   17.169   6.9603 1.261795 10.47914 
1 1 1   20   -7   11 o   24.741   5.0431   33.782   7.4753   15.699   6.7712 18.08355 10.08612 
1 1 1   20   -7   12 o   24.459   5.7122   26.200   6.6014   22.718   9.3242 3.482618 11.42448 
1 1 1   20   -7   13 o   13.879   4.4058   11.858   5.3847   15.899   6.9749 -4.041867 8.811579 
1 1 1   20   -7   14 o   24.821   6.0862   25.833   8.6525   23.808   8.5617 2.025490 12.17245 
1 1 1   20   -7   15 o   21.605   4.9657   27.485   6.8679   15.725   7.1740 11.75983 9.931463 
1 1 1   20   -6    0 o   67.016   3.0137   68.623   4.5833   65.410   3.9144 3.212830 6.027381 
1 1 1   20   -6    1 o   17.133   4.2272   15.067   6.1344   19.200   5.8178 -4.132915 8.454416 
1 1 1   20   -6    2 o   21.189   4.2246   26.272   6.0095   16.106   5.9392 10.16555 8.449165 
1 1 1   20   -6    3 o   23.893   4.7014   20.940   6.7488   26.845   6.5471 -5.905256 9.402749 
1 1 1   20   -6    4 o   28.933   4.1042   28.431   6.1995   29.436   5.3800 -1.004774 8.208426 
1 1 1   20   -6    5 o   25.133   4.6363   25.950   6.7090   24.316   6.4008 1.634054 9.272584 
1 1 1   20   -6    6 o   33.073   4.6089   29.947   7.7757   36.199   4.9502 -6.251890 9.217729 
1 1 1   20   -6    7 o   37.614   3.3744   41.734   3.8159   33.495   5.5664 8.239094 6.748812 
1 1 1   20   -6    8 f   14.227   4.2458   14.681   5.8556   13.773   6.1497 0.9078951 8.491602 
1 1 1   20   -6    9 o   36.228   4.0470   45.415   3.7699   27.041   7.1625 18.37361 8.094050 
1 1 1   20   -6   10 o   21.845   5.6927   27.222   8.9811   16.468   6.9975 10.75320 11.38532 
1 1 1   20   -6   11 o   41.560   4.9595   39.957   5.0957   43.163   8.5101 -3.206715 9.919068 
1 1 1   20   -6   12 o   56.997   3.4589   57.859   3.7181   56.134   5.8337 1.724995 6.917847 
1 1 1   20   -6   13 o   24.934   5.8537   26.707   8.3920   23.162   8.1633 3.544817 11.70744 
1 1 1   20   -6   14 o   20.526   5.5760   23.297   8.4323   17.755   7.2981 5.542849 11.15194 
1 1 1   20   -6   15 o   18.645   5.1042   14.986   6.1487   22.303   8.1489 -7.316454 10.20837 
1 1 1   20   -6   16 o   16.768   5.2918   17.660   7.7393   15.877   7.2190 1.783027 10.58352 
1 1 1   20   -6   17 o   16.066   4.9647   14.408   6.3870   17.723   7.6025 -3.314898 9.929355 
1 1 1   20   -5    0 o   52.979   2.7120   53.290   4.1712   52.667   3.4670 0.6230965 5.423909 
1 1 1   20   -5    1 o   45.865   2.9770   52.115   3.9553   39.615   4.4504 12.49948 5.954006 
1 1 1   20   -5    2 o   28.889   4.3026   28.156   5.8242   29.623   6.3346 -1.466789 8.605168 
1 1 1   20   -5    3 o   43.907   2.7877   42.433   3.6168   45.380   4.2431 -2.947403 5.575376 
1 1 1   20   -5    4 o   36.460   3.3578   37.836   4.5446   35.085   4.9442 2.751305 6.715535 
1 1 1   20   -5    5 o   43.407   3.0669   46.105   3.7201   40.709   4.8769 5.396122 6.133798 
1 1 1   20   -5    6 o   23.004   4.8328   24.276   6.8140   21.733   6.8551 2.543371 9.665554 
1 1 1   20   -5    7 o   38.067   3.9747   47.637   4.4583   28.498   6.5815 19.13893 7.949346 
1 1 1   20   -5    8 o   25.523   3.9983   34.469   4.3679   16.576   6.6982 17.89321 7.996524 
1 1 1   20   -5    9 o   32.852   5.2204   35.949   4.0254   29.755   9.6337 6.193933 10.44083 
1 1 1   20   -5   10 o   22.114   4.9959   21.687   6.3131   22.541   7.7446 -0.8542824 9.991712 
1 1 1   20   -5   11 o   24.803   4.7974   19.939   6.6494   29.668   6.9171 -9.728704 9.594880 
1 1 1   20   -5   12 o   33.526   4.2409   35.337   4.8065   31.716   6.9886 3.621111 8.481893 
1 1 1   20   -5   13 o   53.809   4.2593   56.294   5.6370   51.324   6.3868 4.970375 8.518633 
1 1 1   20   -5   14 o   17.345   5.2107   18.708   7.8364   15.983   6.8699 2.724164 10.42140 
1 1 1   20   -5   15 o   25.890   5.2654   24.368   6.6622   27.412   8.1555 -3.044344 10.53074 
1 1 1   20   -5   16 o   22.561   5.3711   17.170   7.6631   27.951   7.5282 -10.78061 10.74227 
1 1 1   20   -5   17 o   20.632   5.4158   21.435   7.0938   19.828   8.1854 1.607090 10.83159 
1 1 1   20   -5   18 o   16.610   5.3491   16.230   7.3855   16.990   7.7400 -0.7594166 10.69826 
1 1 1   20   -4    0 o   32.485   3.5087   35.833   4.1112   29.137   5.6871 6.696169 7.017461 
1 1 1   20   -4    1 o   68.946   3.0374   70.659   3.9769   67.233   4.5922 3.426201 6.074851 
1 1 1   20   -4    2 o   35.806   2.7820   35.800   3.5445   35.813   4.2889 -0.1345444E-01 5.563956 
1 1 1   20   -4    3 o   68.207   3.1243   71.669   4.5933   64.745   4.2364 6.923508 6.248635 
1 1 1   20   -4    4 o   23.290   4.2254   28.756   5.7953   17.825   6.1507 10.93082 8.450805 
1 1 1   20   -4    5 o   63.104   3.0674   62.274   3.7601   63.933   4.8473 -1.659256 6.134701 
1 1 1   20   -4    6 o   82.214   3.9251   83.626   5.7250   80.802   5.3711 2.823341 7.850158 
1 1 1   20   -4    7 o   19.694   4.8174   18.268   6.8882   21.120   6.7367 -2.852287 9.634840 
1 1 1   20   -4    8 o   23.426   4.4100   25.464   5.1838   21.388   7.1360 4.076971 8.820085 
1 1 1   20   -4    9 o   36.417   3.7262   35.917   4.3747   36.916   6.0334 -0.9990044 7.452466 
1 1 1   20   -4   10 o   20.663   4.5894   21.773   6.0684   19.553   6.8866 2.219952 9.178822 
1 1 1   20   -4   11 o   36.563   3.6449   33.832   4.9411   39.295   5.3597 -5.463062 7.289831 
1 1 1   20   -4   12 o   56.790   3.2673   58.335   3.7304   55.244   5.3652 3.091663 6.534612 
1 1 1   20   -4   13 o   21.740   5.5107   21.435   8.1445   22.046   7.4256 -0.6114140 11.02143 
1 1 1   20   -4   14 f   19.613   5.4859   19.482   7.9283   19.744   7.5844 -0.2618599 10.97178 
1 1 1   20   -4   15 o   33.243   4.5696   33.238   4.9970   33.248   7.6522 -0.1011658E-01 9.139273 
1 1 1   20   -4   16 o   22.328   5.9195   23.782   8.6148   20.873   8.1206 2.908651 11.83891 
1 1 1   20   -4   17 o   16.770   4.8671   17.853   6.7892   15.686   6.9757 2.167251 9.734126 
1 1 1   20   -4   18 o   23.879   6.1489   23.871   8.7144   23.886   8.6772 -0.1547050E-01 12.29775 
1 1 1   20   -4   19 o   13.320   4.2752   13.778   5.9404   12.862   6.1500 0.9159632 8.550490 
1 1 1   20   -3    0 o   50.111   3.2306   62.801   3.9250   37.421   5.1324 25.38062 6.461246 
1 1 1   20   -3    1 f   39.522   3.0465   41.191   3.9644   37.853   4.6270 3.338711 6.093058 
1 1 1   20   -3    2 o   31.125   3.2266   31.882   4.8316   30.368   4.2779 1.513664 6.453255 
1 1 1   20   -3    3 o   40.333   3.0258   41.299   4.2557   39.367   4.3025 1.931396 6.051669 
1 1 1   20   -3    4 o   44.726   2.9487   42.959   4.3853   46.493   3.9431 -3.533825 5.897387 
1 1 1   20   -3    5 o   25.745   3.7381   24.147   5.2122   27.343   5.3596 -3.196028 7.476122 
1 1 1   20   -3    6 o   46.000   3.1867   45.949   4.5102   46.051   4.5031 -0.1018562 6.373364 
1 1 1   20   -3    7 o   36.151   3.9399   43.528   4.7846   28.774   6.2609 14.75440 7.879845 
1 1 1   20   -3    8 o   16.044   4.2986   16.034   5.7085   16.054   6.4285 -0.2001953E-01 8.597239 
1 1 1   20   -3    9 o   48.077   4.5084   68.329   4.6814   27.825   7.7062 40.50454 9.016720 
1 1 1   20   -3   10 o   26.511   3.5929   39.152   3.8274   13.869   6.0817 25.28318 7.185801 
1 1 1   20   -3   11 o   25.879   4.1165   35.994   4.7683   15.765   6.7116 20.22937 8.232999 
1 1 1   20   -3   12 f   46.013   4.4967   66.722   3.7802   25.304   8.1604 41.41856 8.993455 
1 1 1   20   -3   13 o   21.639   5.3484   26.364   8.2314   16.913   6.8313 9.451160 10.69683 
1 1 1   20   -3   14 o   26.488   5.5540   30.180   8.1746   22.796   7.5208 7.383856 11.10793 
1 1 1   20   -3   15 o   21.011   4.4169   26.791   5.6670   15.231   6.7766 11.55927 8.833862 
1 1 1   20   -3   16 o   35.696   5.4217   45.709   6.5082   25.682   8.6731 20.02668 10.84343 
1 1 1   20   -3   17 o   43.133   4.5924   49.785   4.3834   36.481   8.0713 13.30460 9.184779 
1 1 1   20   -3   18 o   18.761   5.5132   20.053   8.2022   17.469   7.3691 2.583893 11.02633 
1 1 1   20   -3   19 o   15.627   4.8433   13.258   5.8536   17.996   7.7178 -4.738128 9.686528 
1 1 1   20   -3   20 o   18.437   5.3142   16.016   6.6429   20.859   8.2967 -4.843414 10.62840 
1 1 1   20   -2    0 o   22.541   3.6704   30.276   4.7883   14.807   5.5640 15.46893 7.340724 
1 1 1   20   -2    1 o   73.019   3.0001   73.064   3.9613   72.974   4.5067 0.8944702E-01 6.000130 
1 1 1   20   -2    2 o   45.022   2.7901   43.600   4.3061   46.443   3.5491 -2.843636 5.580173 
1 1 1   20   -2    3 o   27.021   3.7373   25.681   5.9155   28.361   4.5692 -2.679365 7.474686 
1 1 1   20   -2    4 o   46.318   3.0033   44.058   4.5087   48.579   3.9686 -4.520836 6.006523 
1 1 1   20   -2    5 o   46.418   2.5649   43.828   3.3081   49.008   3.9207 -5.180313 5.129856 
1 1 1   20   -2    6 o   32.540   3.5690   33.542   5.1635   31.537   4.9285 2.005833 7.138022 
1 1 1   20   -2    7 o   56.124   2.8267   56.580   3.8304   55.669   4.1580 0.9107666 5.653445 
1 1 1   20   -2    8 o   36.911   3.6996   40.656   4.9220   33.166   5.5247 7.489113 7.399212 
1 1 1   20   -2    9 o   40.529   3.5356   41.441   5.1648   39.616   4.8298 1.825382 7.071178 
1 1 1   20   -2   10 o   57.519   3.2782   57.359   4.6656   57.678   4.6063 -0.3190498 6.556336 
1 1 1   20   -2   11 o   20.372   4.7654   24.090   7.0225   16.654   6.4438 7.435535 9.530875 
1 1 1   20   -2   12 o   36.676   3.7473   36.203   4.2511   37.148   6.1723 -0.9448814 7.494603 
1 1 1   20   -2   13 o   16.136   4.6522   16.663   6.2685   15.609   6.8759 1.053966 9.304419 
1 1 1   20   -2   14 o   24.965   5.7397   23.218   8.2823   26.713   7.9485 -3.495317 11.47931 
1 1 1   20   -2   15 o   19.296   4.9386   15.025   6.0726   23.567   7.7900 -8.541304 9.877276 
1 1 1   20   -2   16 o   17.822   5.2749   19.671   8.0037   15.974   6.8732 3.697206 10.54988 
1 1 1   20   -2   17 o   30.091   4.9354   26.666   6.0394   33.516   7.8076 -6.849384 9.870793 
1 1 1   20   -2   18 o   18.640   5.5406   17.853   7.7769   19.428   7.8938 -1.574055 11.08117 
1 1 1   20   -2   19 f   15.204   4.9248   12.493   5.6954   17.915   8.0359 -5.422099 9.849564 
1 1 1   20   -2   20 o   17.417   5.1996   15.480   6.5067   19.353   8.1122 -3.872833 10.39928 
1 1 1   20   -2   21 o   14.656   4.8752   15.193   7.1577   14.118   6.6209 1.075377 9.750346 
1 1 1   20   -1    0 o   55.908   2.6755   56.548   4.1966   55.268   3.3197 1.279167 5.350927 
1 1 1   20   -1    1 o   27.408   3.4481   29.787   4.7508   25.029   4.9989 4.757914 6.896273 
1 1 1   20   -1    2 o   61.580   2.7194   60.910   4.1012   62.249   3.5722 -1.339062 5.438829 
1 1 1   20   -1    3 o   81.814   3.1940   81.170   5.0991   82.459   3.8480 -1.289299 6.388099 
1 1 1   20   -1    4 o   42.621   2.8826   42.294   4.3180   42.948   3.8199 -0.6542892 5.765180 
1 1 1   20   -1    5 o   70.076   3.0671   69.239   4.7385   70.913   3.8956 -1.673782 6.134238 
1 1 1   20   -1    6 o   14.067   3.9928   11.763   4.9457   16.371   6.2697 -4.607793 7.985550 
1 1 1   20   -1    7 o   82.025   3.7795   84.447   5.9001   79.603   4.7251 4.844147 7.558941 
1 1 1   20   -1    8 o   20.938   4.6982   20.363   6.9446   21.513   6.3297 -1.150743 9.396427 
1 1 1   20   -1    9 o   34.186   3.7874   37.284   4.9015   31.089   5.7752 6.195349 7.574804 
1 1 1   20   -1   10 o   62.293   3.2260   62.263   4.2838   62.323   4.8246 -0.5961990E-01 6.451995 
1 1 1   20   -1   11 o   38.858   3.5541   42.383   4.7675   35.332   5.2724 7.051315 7.108274 
1 1 1   20   -1   12 o   32.808   3.7614   30.611   4.8931   35.005   5.7140 -4.394283 7.522825 
1 1 1   20   -1   13 o   47.707   3.3140   47.674   4.0105   47.741   5.2771 -0.6711578E-01 6.628086 
1 1 1   20   -1   14 o   34.245   4.7189   49.685   5.8642   18.804   7.3947 30.88068 9.437700 
1 1 1   20   -1   15 f   19.661   5.5084   21.313   8.2081   18.008   7.3482 3.305044 11.01678 
1 1 1   20   -1   16 o   34.418   4.3146   36.621   4.7334   32.215   7.2150 4.406090 8.629137 
1 1 1   20   -1   17 o   29.251   5.0641   31.561   5.6762   26.941   8.3883 4.619984 10.12830 
1 1 1   20   -1   18 o   19.912   5.6904   21.155   8.3864   18.668   7.6937 2.486412 11.38082 
1 1 1   20   -1   19 o   20.016   5.2269   20.934   7.0304   19.098   7.7366 1.836493 10.45381 
1 1 1   20   -1   20 o   23.526   4.8779   29.506   6.3018   17.546   7.4475 11.96009 9.755877 
1 1 1   20   -1   21 o   24.320   6.3043   26.202   9.0719   22.437   8.7566 3.765390 12.60859 
1 1 1   20   -1   22 o   18.375   5.7602   18.857   8.1421   17.892   8.1504 0.9655762 11.52048 
1 1 1   20    0    0 o   30.508   3.0251   32.965   4.4501   28.051   4.0989 4.913960 6.050197 
1 1 1   20    0    1 o   28.556   3.2412   31.847   4.5859   25.264   4.5816 6.583199 6.482362 
1 1 1   20    0    2 o  121.412   4.0582  130.253   5.6511  112.571   5.8260 17.68157 8.116467 
1 1 1   20    0    3 o   63.791   2.4011   69.402   2.8135   58.180   3.8917 11.22215 4.802185 
1 1 1   20    0    4 o   56.462   2.3973   57.856   3.2148   55.067   3.5571 2.789425 4.794581 
1 1 1   20    0    5 o   59.642   2.7833   60.467   4.3871   58.818   3.4262 1.649261 5.566525 
1 1 1   20    0    6 o   38.275   3.3125   40.688   4.5311   35.862   4.8333 4.826187 6.625047 
1 1 1   20    0    7 o   32.772   3.6654   31.115   5.6762   34.429   4.6391 -3.313883 7.330775 
1 1 1   20    0    8 f   25.986   3.8588   23.212   5.3754   28.759   5.5378 -5.547735 7.717651 
1 1 1   20    0    9 o   14.411   4.1619   13.411   5.4395   15.411   6.3007 -2.000044 8.323867 
1 1 1   20    0   10 o  101.095   3.9728  102.541   5.3388   99.650   5.8847 2.890541 7.945572 
1 1 1   20    0   11 o   31.280   3.8736   28.271   5.4287   34.288   5.5269 -6.017422 7.747120 
1 1 1   20    0   12 o   24.537   3.9746   32.834   4.5019   16.240   6.5514 16.59430 7.949106 
1 1 1   20    0   13 o   50.701   3.4508   58.678   3.5411   42.723   5.9239 15.95468 6.901588 
1 1 1   20    0   14 o   91.617   4.2759   92.844   5.4524   90.389   6.5883 2.455078 8.551888 
1 1 1   20    0   15 o   66.346   3.9613   64.928   5.9510   67.764   5.2299 -2.835884 7.922516 
1 1 1   20    0   16 o   31.747   4.3356   31.632   5.0049   31.861   7.0811 -0.2288685 8.671263 
1 1 1   20    0   17 o   23.233   5.6336   23.213   8.2769   23.252   7.6446 -0.3932381E-01 11.26711 
1 1 1   20    0   18 o   32.561   4.5236   28.441   5.8499   36.681   6.9016 -8.240469 9.047288 
1 1 1   20    0   19 o   19.873   4.4021   26.799   6.2879   12.947   6.1626 13.85207 8.804290 
1 1 1   20    0   20 o   22.819   6.0371   24.690   8.7334   20.948   8.3375 3.741608 12.07420 
1 1 1   20    0   21 o   17.719   5.4461   17.897   7.8644   17.542   7.5360 0.3544769 10.89219 
1 1 1   20    0   22 o   20.253   5.9086   21.177   8.5568   19.330   8.1503 1.847000 11.81724 
1 1 1   20    0   23 o   12.163   4.1442   11.997   5.6980   12.330   6.0193 -0.3333750 8.288496 
1 1 1   20    1    0 o   46.330   2.4821   47.138   3.6626   45.522   3.3508 1.615761 4.964120 
1 1 1   20    1    1 o   13.732   3.8895   12.177   5.4892   15.286   5.5121 -3.109197 7.779100 
1 1 1   20    1    2 o  123.572   4.4978  122.916   7.6834  124.227   4.6783 -1.310577 8.995662 
1 1 1   20    1    3 o   44.348   2.5963   42.727   4.0929   45.970   3.1956 -3.242832 5.192694 
1 1 1   20    1    4 o   46.010   2.8057   44.084   4.4644   47.935   3.3995 -3.850780 5.611374 
1 1 1   20    1    5 o   31.204   3.4962   28.537   5.7618   33.871   3.9618 -5.333870 6.992492 
1 1 1   20    1    6 o  106.967   4.1612  108.192   5.8737  105.742   5.8959 2.450256 8.322427 
1 1 1   20    1    7 o   20.509   3.8832   21.276   4.9963   19.742   5.9460 1.533909 7.766472 
1 1 1   20    1    8 o   63.125   2.9403   63.303   4.2454   62.947   4.0692 0.3558197 5.880647 
1 1 1   20    1    9 o   53.317   2.9945   52.217   4.6463   54.417   3.7788 -2.200054 5.988956 
1 1 1   20    1   10 o   90.408   3.8843   89.248   5.8949   91.568   5.0597 -2.319519 7.768550 
1 1 1   20    1   11 o   63.008   3.4472   61.987   4.7415   64.029   5.0051 -2.041790 6.894350 
1 1 1   20    1   12 o   19.151   4.4786   22.614   6.1157   15.688   6.5445 6.925630 8.957244 
1 1 1   20    1   13 o   45.311   3.3797   43.315   4.2082   47.306   5.2896 -3.990906 6.759329 
1 1 1   20    1   14 o   34.515   4.0272   37.492   4.4917   31.538   6.6857 5.953714 8.054379 
1 1 1   20    1   15 o   67.196   3.3061   66.836   4.1509   67.557   5.1471 -0.7213287 6.612274 
1 1 1   20    1   16 o   30.632   5.4576   33.487   7.6356   27.778   7.7999 5.708237 10.91516 
1 1 1   20    1   17 o   36.376   5.0034   46.326   6.1931   26.425   7.8601 19.90128 10.00681 
1 1 1   20    1   18 o   21.994   5.1754   23.767   6.8300   20.221   7.7774 3.545553 10.35071 
1 1 1   20    1   19 f   14.384   4.5073   12.299   5.6276   16.468   7.0422 -4.169298 9.014565 
1 1 1   20    1   20 o   24.083   5.7750   28.176   8.7472   19.990   7.5424 8.186563 11.54999 
1 1 1   20    1   21 o   21.455   5.8467   20.237   8.3385   22.672   8.1979 -2.435509 11.69346 
1 1 1   20    1   22 o   20.550   5.6483   18.678   7.2988   22.421   8.6220 -3.743208 11.29653 
1 1 1   20    1   23 o   26.979   6.2110   27.735   7.5484   26.224   9.8655 1.511589 12.42201 
1 1 1   20    1   24 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2    0 o   14.263   3.7962   17.201   5.9164   11.326   4.7583 5.874682 7.592464 
1 1 1   20    2    1 o   87.630   3.3698   86.576   4.8397   88.684   4.6905 -2.108147 6.739648 
1 1 1   20    2    2 o   54.300   2.6815   55.963   4.1452   52.637   3.4027 3.325989 5.362930 
1 1 1   20    2    3 o   48.083   2.5742   47.595   4.1103   48.570   3.1002 -0.9744377 5.148384 
1 1 1   20    2    4 o   44.035   2.7107   45.292   4.0528   42.778   3.6010 2.514400 5.421464 
1 1 1   20    2    5 o   45.643   2.6954   53.479   2.6979   37.806   4.6672 15.67284 5.390898 
1 1 1   20    2    6 o   58.955   2.7481   56.829   4.3327   61.080   3.3817 -4.251217 5.496211 
1 1 1   20    2    7 o   59.563   2.6713   57.399   3.9754   61.728   3.5693 -4.329338 5.342601 
1 1 1   20    2    8 o   50.766   2.7946   48.418   3.4361   53.115   4.4082 -4.697632 5.589214 
1 1 1   20    2    9 o   30.948   3.7247   36.730   3.8999   25.166   6.3469 11.56399 7.449346 
1 1 1   20    2   10 f   59.210   2.7551   58.707   3.6780   59.713   4.1030 -1.006596 5.510201 
1 1 1   20    2   11 o   33.972   3.5324   31.878   4.5546   36.067   5.4005 -4.189026 7.064726 
1 1 1   20    2   12 f   22.225   5.0797   26.485   7.4797   17.964   6.8750 8.521158 10.15931 
1 1 1   20    2   13 o   25.342   4.5911   26.869   5.5661   23.815   7.3029 3.053354 9.182230 
1 1 1   20    2   14 o   29.877   4.4016   28.649   5.4502   31.106   6.9132 -2.457035 8.803291 
1 1 1   20    2   15 o   45.644   3.5407   50.131   4.0861   41.157   5.7837 8.974503 7.081452 
1 1 1   20    2   16 o   55.363   4.0359   51.878   5.5302   58.848   5.8796 -6.970375 8.071772 
1 1 1   20    2   17 o   42.581   3.6728   45.418   4.2065   39.745   6.0220 5.673588 7.345655 
1 1 1   20    2   18 o   36.748   3.9933   38.215   4.4319   35.281   6.6441 2.934528 7.986565 
1 1 1   20    2   19 o   25.501   5.6403   22.161   8.4231   28.841   7.5036 -6.680590 11.28065 
1 1 1   20    2   20 o   29.413   5.9686   20.804   7.2841   38.022   9.4572 -17.21763 11.93721 
1 1 1   20    2   21 o   42.939   4.1674   38.152   5.4984   47.725   6.2639 -9.573006 8.334819 
1 1 1   20    2   22 o   31.059   5.5448   30.850   6.6357   31.267   8.8852 -0.4171314 11.08963 
1 1 1   20    2   23 o   27.873   5.7092   29.250   6.9538   26.497   9.0568 2.753067 11.41845 
1 1 1   20    2   24 o   27.861   4.9523   38.404   6.3395   17.319   7.6099 21.08484 9.904515 
1 1 1   20    3    0 f   36.189   2.6093   38.289   3.8212   34.089   3.5542 4.199722 5.218610 
1 1 1   20    3    1 o   72.692   3.0127   73.600   4.8877   71.784   3.5237 1.815567 6.025425 
1 1 1   20    3    2 o   61.849   2.0948   59.941   2.7949   63.757   3.1212 -3.815285 4.189676 
1 1 1   20    3    3 o   81.900   2.6035   83.562   3.3911   80.238   3.9515 3.324120 5.207101 
1 1 1   20    3    4 f   26.272   2.7350   27.323   3.5254   25.222   4.1824 2.100384 5.469965 
1 1 1   20    3    5 o   24.289   3.8667   31.625   4.8459   16.954   6.0268 14.67048 7.733404 
1 1 1   20    3    6 o   31.340   3.5728   29.704   5.8577   32.976   4.0922 -3.272020 7.145587 
1 1 1   20    3    7 o   24.718   4.6763   25.866   6.8545   23.570   6.3630 2.295662 9.352603 
1 1 1   20    3    8 o   29.021   3.5223   28.466   4.5144   29.576   5.4080 -1.110056 7.044553 
1 1 1   20    3    9 o   28.260   3.6121   28.478   4.4204   28.041   5.7139 0.4376698 7.224154 
1 1 1   20    3   10 o   18.857   4.9311   18.545   7.2779   19.170   6.6553 -0.6248741 9.862123 
1 1 1   20    3   11 f   48.142   3.3953   47.943   5.2724   48.341   4.2793 -0.3981133 6.790514 
1 1 1   20    3   12 o  101.978   3.7489  103.840   4.8050  100.116   5.7557 3.724861 7.497769 
1 1 1   20    3   13 o   54.512   2.6666   48.039   4.4061   60.984   3.0047 -12.94494 5.333148 
1 1 1   20    3   14 o   52.896   3.0943   51.133   3.9317   54.659   4.7792 -3.526333 6.188660 
1 1 1   20    3   15 o   30.987   4.3659   22.457   6.8235   39.517   5.4484 -17.06054 8.731858 
1 1 1   20    3   16 o   36.649   4.9885   37.506   4.6903   35.792   8.8058 1.714283 9.977047 
1 1 1   20    3   17 o   76.433   4.2911   75.365   6.7350   77.502   5.3191 -2.136879 8.582126 
1 1 1   20    3   18 o   41.189   4.5549   38.887   7.3336   43.492   5.4042 -4.604633 9.109718 
1 1 1   20    3   19 o   44.667   3.6370   40.647   4.8928   48.688   5.3825 -8.040722 7.274023 
1 1 1   20    3   20 o   49.512   3.6250   51.157   4.4046   47.867   5.7586 3.289585 7.249998 
1 1 1   20    3   21 o   32.098   4.6487   34.810   4.9491   29.386   7.8706 5.424829 9.297343 
1 1 1   20    3   22 o   29.574   5.1481   34.977   5.7566   24.171   8.5365 10.80565 10.29618 
1 1 1   20    3   23 o   29.776   5.3902   35.591   6.3440   23.960   8.7160 11.63140 10.78035 
1 1 1   20    3   24 o   16.157   4.8891   12.347   5.6691   19.967   7.9671 -7.620439 9.778256 
1 1 1   20    3   25 o   21.239   5.4731   22.196   7.2350   20.282   8.2144 1.913820 10.94628 
1 1 1   20    4    0 o   19.853   3.7944   19.950   5.7400   19.755   4.9641 0.1947765 7.588818 
1 1 1   20    4    1 o   61.705   2.6817   65.814   3.9244   57.595   3.6558 8.218971 5.363356 
1 1 1   20    4    2 o   46.107   2.1286   47.552   2.7912   44.662   3.2145 2.890240 4.257262 
1 1 1   20    4    3 o  104.688   3.7029  103.101   6.1965  106.275   4.0559 -3.174110 7.405875 
1 1 1   20    4    4 o  105.543   3.2786  113.147   4.0949   97.938   5.1215 15.20889 6.557281 
1 1 1   20    4    5 o   89.300   2.6009   87.613   3.5204   90.988   3.8295 -3.375092 5.201778 
1 1 1   20    4    6 o   34.110   3.6731   32.746   6.1054   35.474   4.0854 -2.728241 7.346154 
1 1 1   20    4    7 o   65.552   2.9411   64.917   4.5922   66.187   3.6760 -1.269302 5.882296 
1 1 1   20    4    8 o  102.647   3.5840  103.626   5.4856  101.668   4.6140 1.957558 7.168047 
1 1 1   20    4    9 o   18.392   4.5918   16.150   6.8643   20.634   6.1009 -4.483624 9.183661 
1 1 1   20    4   10 o   50.166   3.2630   52.432   4.9897   47.900   4.2062 4.532394 6.526060 
1 1 1   20    4   11 o   33.092   3.4003   32.610   4.4310   33.575   5.1589 -0.9648476 6.800630 
1 1 1   20    4   12 o   47.207   2.9929   47.776   3.9008   46.638   4.5401 1.137333 5.985745 
1 1 1   20    4   13 o   37.283   3.4016   40.468   4.2052   34.099   5.3478 6.369358 6.803174 
1 1 1   20    4   14 o   42.356   3.9541   52.636   3.8484   32.075   6.9087 20.56039 7.908298 
1 1 1   20    4   15 o   59.655   3.2638   60.350   4.0818   58.960   5.0939 1.390514 6.527515 
1 1 1   20    4   16 o   32.371   4.3200   34.285   4.9764   30.456   7.0630 3.828981 8.640090 
1 1 1   20    4   17 o   72.568   3.6596   69.437   4.7224   75.699   5.5918 -6.262489 7.319169 
1 1 1   20    4   18 o   75.023   3.4150   75.216   4.5248   74.829   5.1161 0.3862991 6.829967 
1 1 1   20    4   19 o   26.460   4.9500   31.713   6.0045   21.208   7.8712 10.50545 9.899990 
1 1 1   20    4   20 o   15.353   4.7194   13.841   6.0579   16.865   7.2382 -3.023710 9.438712 
1 1 1   20    4   21 o   25.250   5.0002   28.730   6.0873   21.769   7.9344 6.960690 10.00046 
1 1 1   20    4   22 o   15.943   4.6939   16.857   6.5835   15.029   6.6925 1.828335 9.387861 
1 1 1   20    4   23 o   17.552   5.1478   15.874   6.6761   19.230   7.8378 -3.355972 10.29569 
1 1 1   20    4   24 o   15.491   4.8348   13.058   5.8998   17.923   7.6612 -4.864828 9.669628 
1 1 1   20    4   25 o   15.773   4.8850   16.407   6.7843   15.139   7.0305 1.267923 9.770061 
1 1 1   20    4   26 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    5    0 o   77.949   2.6165   77.949   3.9129   77.948   3.4746 0.8468628E-03 5.232944 
1 1 1   20    5    1 o   78.419   2.6950   76.515   4.3219   80.323   3.2208 -3.807373 5.390010 
1 1 1   20    5    2 o   40.558   2.4577   37.665   3.7913   43.451   3.1284 -5.785336 4.915315 
1 1 1   20    5    3 o   21.262   3.6887   17.153   6.2456   25.371   3.9267 -8.217268 7.377430 
1 1 1   20    5    4 o   79.952   3.1581   82.944   5.2266   76.959   3.5466 5.985107 6.316290 
1 1 1   20    5    5 o   56.511   2.2762   62.614   2.8782   50.408   3.5270 12.20613 4.552321 
1 1 1   20    5    6 o   92.153   3.6078   94.771   6.0464   89.534   3.9378 5.237419 7.215588 
1 1 1   20    5    7 o   91.360   3.2604   91.523   5.0908   91.196   4.0748 0.3271332 6.520755 
1 1 1   20    5    8 o   27.792   3.3220   24.566   4.7927   31.019   4.6014 -6.453648 6.643988 
1 1 1   20    5    9 o   16.450   4.0707   18.982   5.7190   13.917   5.7944 5.064888 8.141376 
1 1 1   20    5   10 o  129.429   5.2352  129.702   8.2702  129.157   6.4214 0.5443878 10.47045 
1 1 1   20    5   11 o   41.228   3.9190   41.228   3.9190  ?   ?       ?      ? 
1 1 1   20    5   12 o   23.549   3.8893   13.277   5.5804   33.822   5.4191 -20.54468 7.778631 
1 1 1   20    5   13 f   31.077   3.9310   31.088   5.1731   31.066   5.9203 0.2225876E-01 7.861992 
1 1 1   20    5   14 o   58.083   3.0994   60.054   3.9742   56.112   4.7571 3.942867 6.198750 
1 1 1   20    5   15 o   24.839   4.7315   23.897   6.2058   25.780   7.1440 -1.882727 9.463070 
1 1 1   20    5   16 o   30.765   4.3946   29.737   5.8756   31.793   6.5367 -2.056404 8.789288 
1 1 1   20    5   17 f   75.923   3.8166   86.085   4.6980   65.762   6.0163 20.32268 7.633276 
1 1 1   20    5   18 o   68.037   3.8741   68.946   6.1328   67.128   4.7352 1.818924 7.748124 
1 1 1   20    5   19 o   19.253   5.5072   16.333   6.5802   22.174   8.8328 -5.841171 11.01443 
1 1 1   20    5   20 o   23.027   4.9302   19.405   6.8405   26.648   7.1018 -7.242990 9.860420 
1 1 1   20    5   21 o   29.721   4.2940   13.802   6.1883   45.640   5.9547 -31.83821 8.588024 
1 1 1   20    5   22 o   52.288   4.6303   49.515   7.0912   55.061   5.9558 -5.545887 9.260539 
1 1 1   20    5   23 o   17.984   5.5144   19.155   8.2194   16.813   7.3536 2.342098 11.02883 
1 1 1   20    5   24 o   21.689   5.6651   23.401   7.7772   19.976   8.2395 3.424706 11.33027 
1 1 1   20    5   25 o   16.049   4.8956   17.974   7.0930   14.124   6.7497 3.850561 9.791292 
1 1 1   20    5   26 o   18.041   5.3217   17.295   6.9859   18.786   8.0300 -1.491428 10.64345 
1 1 1   20    6    0 o  120.221   3.8522  125.116   5.6673  115.326   5.2193 9.790161 7.704464 
1 1 1   20    6    1 o   33.402   2.5287   33.433   3.8691   33.370   3.2567 0.6333542E-01 5.057300 
1 1 1   20    6    2 o   64.754   2.1795   65.364   2.9280   64.144   3.2291 1.219765 4.358911 
1 1 1   20    6    3 o   26.998   3.1698   26.679   3.3421   27.316   5.3870 -0.6363659 6.339549 
1 1 1   20    6    4 o   36.636   2.1883   36.911   2.9466   36.361   3.2360 0.5502586 4.376562 
1 1 1   20    6    5 o   77.246   3.1729   81.301   5.2402   73.190   3.5789 8.111504 6.345756 
1 1 1   20    6    6 o   90.831   2.6339   91.493   3.4192   90.168   4.0074 1.324646 5.267810 
1 1 1   20    6    7 o   22.806   3.5560   21.614   4.8936   23.998   5.1608 -2.383430 7.112076 
1 1 1   20    6    8 o   87.612   2.7644   88.483   3.6912   86.740   4.1161 1.743256 5.528733 
1 1 1   20    6    9 o  112.756   3.5025  106.906   4.9420  118.606   4.9645 -11.70006 7.004946 
1 1 1   20    6   10 o  118.377   4.6460  119.617   7.5518  117.137   5.4141 2.479210 9.292034 
1 1 1   20    6   11 o   30.468   3.7883   32.624   4.6230   28.312   6.0026 4.312084 7.576516 
1 1 1   20    6   12 o   17.413   4.5107   18.194   6.2364   16.631   6.5188 1.563461 9.021464 
1 1 1   20    6   13 o   38.866   3.1785   39.757   4.2711   37.975   4.7085 1.781914 6.357049 
1 1 1   20    6   14 o   68.594   3.3896   76.770   4.2192   60.419   5.3062 16.35168 6.779182 
1 1 1   20    6   15 o   59.911   4.4763   26.552   7.5946   93.271   4.7404 -66.71867 8.952595 
1 1 1   20    6   16 o   25.691   4.7627   25.947   6.2905   25.436   7.1527 0.5112076 9.525338 
1 1 1   20    6   17 o   16.414   4.6897   15.260   6.2510   17.569   6.9927 -2.308482 9.379373 
1 1 1   20    6   18 o   33.895   4.4940   26.505   6.6057   41.285   6.0951 -14.78010 8.988091 
1 1 1   20    6   19 o   26.344   5.3472   25.437   6.9918   27.250   8.0923 -1.812874 10.69439 
1 1 1   20    6   20 f   19.050   5.0088   22.246   7.1486   15.854   7.0177 6.391955 10.01752 
1 1 1   20    6   21 o   40.708   4.4781   43.830   4.5932   37.587   7.6887 6.242737 8.956197 
1 1 1   20    6   22 o   33.151   4.9837   28.908   6.9193   37.394   7.1743 -8.485876 9.967359 
1 1 1   20    6   23 o   17.430   5.1067   17.334   6.8844   17.525   7.5445 -0.1905327 10.21348 
1 1 1   20    6   24 o   17.856   5.1709   17.400   6.9644   18.311   7.6453 -0.9118195 10.34185 
1 1 1   20    6   25 o   15.616   5.1290   17.203   7.8700   14.030   6.5794 3.173871 10.25793 
1 1 1   20    6   26 o   14.778   4.7479   12.831   5.9055   16.725   7.4361 -3.894365 9.495842 
1 1 1   20    6   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    7    0 o   78.146   2.5251   82.090   3.4221   74.201   3.7139 7.888779 5.050153 
1 1 1   20    7    1 o   32.754   2.4960   34.586   3.0503   30.923   3.9518 3.663172 4.992058 
1 1 1   20    7    2 o   38.398   2.0776   39.229   2.6185   37.567   3.2263 1.661705 4.155128 
1 1 1   20    7    3 o   56.214   2.0657   57.417   2.8406   55.011   2.9999 2.405983 4.131423 
1 1 1   20    7    4 f   84.647   3.0536   85.327   4.7254   83.967   3.8688 1.360313 6.107120 
1 1 1   20    7    5 o   40.815   2.6538   38.451   3.1362   43.180   4.2820 -4.729126 5.307652 
1 1 1   20    7    6 o   73.623   3.1653   74.872   5.2050   72.373   3.6035 2.499298 6.330655 
1 1 1   20    7    7 o   90.835   3.5561   90.845   5.9003   90.825   3.9711 0.2054596E-01 7.112185 
1 1 1   20    7    8 o   44.231   2.4756   45.668   2.9977   42.793   3.9405 2.875271 4.951120 
1 1 1   20    7    9 o  166.797   4.6012  169.323   6.1338  164.271   6.8602 5.051193 9.202461 
1 1 1   20    7   10 o   61.759   3.1669   39.100   5.2283   84.418   3.5752 -45.31885 6.333807 
1 1 1   20    7   11 o   80.877   3.0818   84.835   3.7118   76.919   4.9206 7.915985 6.163562 
1 1 1   20    7   12 o   61.311   4.4129   29.364   7.4267   93.259   4.7686 -63.89456 8.825833 
1 1 1   20    7   13 o   92.693   3.7234   89.939   5.1196   95.446   5.4079 -5.507011 7.446861 
1 1 1   20    7   14 o   66.506   3.3837   63.979   4.3634   69.033   5.1728 -5.053959 6.767361 
1 1 1   20    7   15 o   31.950   4.3917   35.827   4.6169   28.072   7.4722 7.755598 8.783479 
1 1 1   20    7   16 o   19.117   4.9372   21.046   6.9590   17.187   7.0053 3.859749 9.874300 
1 1 1   20    7   17 o   47.931   3.4261   44.885   4.6999   50.977   4.9864 -6.091503 6.852236 
1 1 1   20    7   18 o   15.312   4.6680   15.203   6.4119   15.420   6.7859 -0.2169399 9.335980 
1 1 1   20    7   19 o   20.934   5.6895   19.864   8.1281   22.004   7.9635 -2.139616 11.37906 
1 1 1   20    7   20 o   28.995   5.6852   34.889   8.0015   23.101   8.0785 11.78835 11.37040 
1 1 1   20    7   21 o   47.274   3.7643   47.402   4.9323   47.146   5.6878 0.2565231 7.528522 
1 1 1   20    7   22 o   31.413   4.9458   23.907   6.9719   38.918   7.0169 -15.01122 9.891667 
1 1 1   20    7   23 o   30.868   5.1060   28.941   6.6034   32.794   7.7896 -3.852280 10.21191 
1 1 1   20    7   24 o   19.553   5.3984   17.512   7.1032   21.595   8.1312 -4.083050 10.79679 
1 1 1   20    7   25 o   13.231   4.3947   12.489   5.8409   13.972   6.5680 -1.483418 8.789426 
1 1 1   20    7   26 o   15.911   4.9999   13.834   6.2449   17.987   7.8102 -4.153101 9.999884 
1 1 1   20    7   27 o   16.205   5.1102   14.495   6.4884   17.914   7.8966 -3.418765 10.22034 
1 1 1   20    8    0 o   62.411   2.2866   64.057   3.3125   60.766   3.1529 3.291626 4.573102 
1 1 1   20    8    1 o   83.402   2.7502   83.913   4.0701   82.890   3.7000 1.023026 5.500493 
1 1 1   20    8    2 o   31.099   2.3618   32.871   2.9274   29.327   3.7072 3.543953 4.723682 
1 1 1   20    8    3 o   32.288   2.4048   34.758   2.8347   29.818   3.8856 4.939785 4.809680 
1 1 1   20    8    4 o  112.294   3.3620  107.857   4.5308  116.731   4.9684 -8.873878 6.724067 
1 1 1   20    8    5 o   86.773   2.6239   87.725   3.5869   85.822   3.8305 1.902763 5.247775 
1 1 1   20    8    6 f   61.285   2.4645   61.333   2.8708   61.237   4.0068 0.9541702E-01 4.929085 
1 1 1   20    8    7 o  121.441   3.2207  123.189   4.3459  119.692   4.7544 3.496605 6.441343 
1 1 1   20    8    8 o  118.671   3.2293  109.285   4.7936  128.056   4.3283 -18.77031 6.458538 
1 1 1   20    8    9 o  175.764   6.7983  181.626   11.661  169.902   6.9911 11.72427 13.59653 
1 1 1   20    8   10 o   60.743   2.5932   62.396   3.5271   59.090   3.8024 3.306370 5.186385 
1 1 1   20    8   11 o   32.723   3.4210   31.274   4.7926   34.173   4.8830 -2.899155 6.842022 
1 1 1   20    8   12 o   56.282   4.0105   29.173   7.0326   83.390   3.8572 -54.21636 8.020961 
1 1 1   20    8   13 f  109.958   3.8551  108.204   5.3407  111.713   5.5609 -3.509666 7.710145 
1 1 1   20    8   14 o   75.463   3.1980   71.825   4.1042   79.100   4.9056 -7.274818 6.396001 
1 1 1   20    8   15 o   95.282   3.7067   93.871   4.9533   96.694   5.5157 -2.823502 7.413391 
1 1 1   20    8   16 o   62.298   3.2168   61.758   3.9771   62.839   5.0570 -1.080894 6.433539 
1 1 1   20    8   17 o   29.772   3.2109   34.440   4.9345   25.105   4.1097 9.334669 6.421753 
1 1 1   20    8   18 f   19.013   5.0290   18.341   6.9390   19.684   7.2810 -1.343243 10.05798 
1 1 1   20    8   19 o   27.759   5.2107   27.462   6.6039   28.057   8.0618 -0.5956593 10.42131 
1 1 1   20    8   20 o   34.666   4.7458   41.914   4.8182   27.418   8.1777 14.49549 9.491541 
1 1 1   20    8   21 o   32.198   4.4543   17.338   6.8429   47.059   5.7041 -29.72049 8.908534 
1 1 1   20    8   22 o   18.576   5.1399   16.269   6.6182   20.883   7.8660 -4.614103 10.27983 
1 1 1   20    8   23 o   59.122   4.1700   62.165   4.5456   56.078   6.9925 6.087402 8.340096 
1 1 1   20    8   24 o   32.817   5.1822   33.225   6.2341   32.408   8.2799 0.8168602 10.36441 
1 1 1   20    8   25 o   20.689   5.5613   18.857   7.1723   22.520   8.5011 -3.662716 11.12252 
1 1 1   20    8   26 o   18.324   5.6262   16.759   7.7434   19.889   8.1642 -3.129961 11.25234 
1 1 1   20    8   27 o   16.648   5.0558   17.463   7.0249   15.832   7.2728 1.631484 10.11154 
1 1 1   20    8   28 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9    0 o  128.292   5.0329  126.537   7.2659  130.048   6.9660 -3.510979 10.06573 
1 1 1   20    9    1 o  124.681   4.0488  113.144   6.1314  136.219   5.2893 -23.07459 8.097557 
1 1 1   20    9    2 o   59.742   2.3108   57.136   3.3215   62.349   3.2134 -5.212864 4.621507 
1 1 1   20    9    3 o   62.127   2.8264   66.076   4.5562   58.178   3.3459 7.897465 5.652828 
1 1 1   20    9    4 o  109.521   3.7208  126.223   3.9335   92.819   6.3171 33.40321 7.441648 
1 1 1   20    9    5 o   50.025   2.3954   55.678   2.6989   44.372   3.9583 11.30622 4.790870 
1 1 1   20    9    6 o   61.794   2.2367   60.465   3.3113   63.123   3.0078 -2.657421 4.473377 
1 1 1   20    9    7 o  107.262   3.0793   94.629   4.5163  119.896   4.1871 -25.26704 6.158591 
1 1 1   20    9    8 o   44.848   3.2757   48.171   5.1411   41.525   4.0609 6.645924 6.551485 
1 1 1   20    9    9 o   29.560   3.1601   32.092   3.7322   27.029   5.1007 5.063036 6.320293 
1 1 1   20    9   10 o   76.492   2.6518   78.650   3.6158   74.334   3.8800 4.316399 5.303595 
1 1 1   20    9   11 o   29.540   3.5771   16.351   5.9943   42.728   3.9053 -26.37726 7.154243 
1 1 1   20    9   12 o   45.870   3.1059   33.965   4.8182   57.776   3.9206 -23.81122 6.211783 
1 1 1   20    9   13 f   58.430   2.9564   56.501   4.1049   60.360   4.2557 -3.859478 5.912767 
1 1 1   20    9   14 o   48.502   3.1692   44.568   4.3436   52.436   4.6161 -7.868439 6.338366 
1 1 1   20    9   15 o   46.769   3.2598   41.247   4.5913   52.292   4.6288 -11.04555 6.519685 
1 1 1   20    9   16 o   78.747   3.6182   76.514   4.9438   80.980   5.2842 -4.466240 7.236324 
1 1 1   20    9   17 o   60.534   3.4753   53.844   4.7092   67.223   5.1120 -13.37956 6.950534 
1 1 1   20    9   18 o   25.321   4.6623   16.983   6.5890   33.658   6.5979 -16.67442 9.324548 
1 1 1   20    9   19 o   47.132   4.3933   17.086   6.9912   77.179   5.3222 -60.09306 8.786505 
1 1 1   20    9   20 o   40.459   3.8804   40.602   4.5235   40.317   6.3063 0.2850266 7.760882 
1 1 1   20    9   21 o   20.536   4.8958   14.591   6.1452   26.482   7.6231 -11.89074 9.791618 
1 1 1   20    9   22 o   21.513   5.3139   15.905   6.6393   27.122   8.2989 -11.21747 10.62786 
1 1 1   20    9   23 o   26.403   5.1709   17.768   6.9881   35.038   7.6234 -17.26973 10.34170 
1 1 1   20    9   24 o   32.092   5.3924   33.720   6.6494   30.465   8.4909 3.255095 10.78473 
1 1 1   20    9   25 o   13.689   4.5174   11.145   5.3699   16.233   7.2659 -5.088382 9.034879 
1 1 1   20    9   26 o   18.728   5.2156   13.227   6.0325   24.230   8.5099 -11.00300 10.43122 
1 1 1   20    9   27 o   17.883   5.2728   16.928   6.8590   18.839   8.0103 -1.911182 10.54564 
1 1 1   20    9   28 o   16.746   5.2132   13.658   6.2319   19.834   8.3591 -6.176018 10.42642 
1 1 1   20   10    0 o   24.962   2.4251   24.319   3.3266   25.604   3.5298 -1.285698 4.850284 
1 1 1   20   10    1 o   45.506   1.7285   42.131   2.6636   48.882   2.2035 -6.751194 3.456905 
1 1 1   20   10    2 o   46.124   2.3677   38.875   3.3212   53.373   3.3754 -14.49817 4.735382 
1 1 1   20   10    3 o   43.445   2.1516   46.008   2.7789   40.881   3.2855 5.127342 4.303130 
1 1 1   20   10    4 o  132.864   3.7176  138.616   4.8232  127.113   5.6584 11.50301 7.435108 
1 1 1   20   10    5 o  180.125   5.7478  173.891   7.5437  186.359   8.6741 -12.46848 11.49556 
1 1 1   20   10    6 o  106.522   3.1227  109.373   4.2588  103.670   4.5680 5.702667 6.245339 
1 1 1   20   10    7 o   49.036   3.4008   26.980   5.6130   71.092   3.8413 -44.11207 6.801535 
1 1 1   20   10    8 o   25.331   3.5387   22.243   4.9211   28.418   5.0865 -6.175360 7.077426 
1 1 1   20   10    9 o   20.314   4.6425   19.491   7.2729   21.137   5.7720 -1.646137 9.284969 
1 1 1   20   10   10 f   58.680   3.3257   34.164   5.6474   83.196   3.5137 -49.03221 6.651311 
1 1 1   20   10   11 o   79.826   2.8973   77.284   4.1236   82.367   4.0710 -5.082985 5.794537 
1 1 1   20   10   12 o   62.805   2.8479   59.206   3.8189   66.404   4.2258 -7.197609 5.695766 
1 1 1   20   10   13 o  107.481   3.9526  104.733   5.0024  110.229   6.1211 -5.495415 7.905139 
1 1 1   20   10   14 o   48.496   3.1918   43.576   4.4109   53.416   4.6145 -9.839272 6.383591 
1 1 1   20   10   15 o   17.645   4.6215   16.633   6.1437   18.656   6.9057 -2.023060 9.243010 
1 1 1   20   10   16 o   56.967   4.3914   34.677   7.2254   79.257   4.9929 -44.58049 8.782709 
1 1 1   20   10   17 o   34.430   4.2661   14.500   6.1867   54.359   5.8756 -39.85918 8.532157 
1 1 1   20   10   18 o   32.828   4.3897   36.374   5.1736   29.282   7.0931 7.091738 8.779378 
1 1 1   20   10   19 o   34.792   4.6510   39.492   4.8393   30.092   7.9440 9.400335 9.301946 
1 1 1   20   10   20 o   25.850   5.2815   26.480   6.5947   25.220   8.2515 1.259905 10.56298 
1 1 1   20   10   21 o   18.443   5.1715   19.469   7.1009   17.417   7.5203 2.052340 10.34305 
1 1 1   20   10   22 o   34.386   4.6955   35.112   5.7138   33.660   7.4528 1.451611 9.391060 
1 1 1   20   10   23 o   41.787   4.5213   35.384   6.7413   48.191   6.0269 -12.80656 9.042629 
1 1 1   20   10   24 o   17.640   5.2104   15.346   6.4963   19.934   8.1482 -4.587418 10.42088 
1 1 1   20   10   25 o   22.822   5.0918   28.133   6.7765   17.510   7.6015 10.62361 10.18353 
1 1 1   20   10   26 o   18.327   5.2835   15.814   6.6596   20.840   8.2044 -5.025542 10.56710 
1 1 1   20   10   27 o   18.654   5.3096   20.180   7.4068   17.128   7.6095 3.052557 10.61914 
1 1 1   20   10   28 o   17.380   5.1820   17.587   7.1171   17.173   7.5339 0.4140110 10.36400 
1 1 1   20   11    0 o   55.576   2.5329   38.738   3.7083   72.414   3.4513 -33.67621 5.065828 
1 1 1   20   11    1 o   65.576   2.2423   65.353   3.1226   65.799   3.2189 -0.4453049 4.484635 
1 1 1   20   11    2 o   66.260   2.3303   62.439   3.1797   70.081   3.4075 -7.641621 4.660662 
1 1 1   20   11    3 o  116.371   3.4695  115.446   4.3776  117.297   5.3838 -1.851280 6.938931 
1 1 1   20   11    4 o   87.505   2.7658   83.125   3.9212   91.884   3.9016 -8.759247 5.531540 
1 1 1   20   11    5 o  101.933   4.2793   60.894   7.0935  142.972   4.7886 -82.07845 8.558577 
1 1 1   20   11    6 o   77.992   2.4673   79.285   3.4208   76.699   3.5564 2.586227 4.934570 
1 1 1   20   11    7 o   37.149   3.2552   16.860   5.8104   57.438   2.9367 -40.57852 6.510397 
1 1 1   20   11    8 o   17.691   3.9064   16.541   5.4250   18.841   5.6221 -2.299503 7.812756 
1 1 1   20   11    9 o   19.323   3.8185   15.222   5.4732   23.424   5.3261 -8.201531 7.636936 
1 1 1   20   11   10 o   91.389   3.0621   89.971   3.7583   92.807   4.8355 -2.835701 6.124247 
1 1 1   20   11   11 o   13.556   4.0356   12.108   5.3104   15.005   6.0781 -2.897267 8.071150 
1 1 1   20   11   12 o  100.454   3.3664   97.396   4.4214  103.513   5.0775 -6.116150 6.732712 
1 1 1   20   11   13 o   81.199   2.8998   78.080   4.0841   84.318   4.1177 -6.238266 5.799637 
1 1 1   20   11   14 o   45.856   3.0932   45.428   4.1581   46.284   4.5806 -0.8569260 6.186452 
1 1 1   20   11   15 o   17.424   4.6914   14.829   6.0074   20.020   7.2075 -5.191096 9.382784 
1 1 1   20   11   16 o   37.769   4.2298   19.251   6.8547   56.286   4.9576 -37.03514 8.459623 
1 1 1   20   11   17 o   51.256   2.6726   48.320   4.3844   54.191   3.0573 -5.870934 5.345101 
1 1 1   20   11   18 o   43.300   3.0356   39.694   5.0671   46.906   3.3442 -7.212303 6.071195 
1 1 1   20   11   19 o   26.626   3.8576   16.628   6.6215   36.624   3.9598 -19.99596 7.715231 
1 1 1   20   11   20 f   18.058   5.1751   15.591   6.6642   20.524   7.9193 -4.932400 10.35028 
1 1 1   20   11   21 o   24.615   5.6103   24.795   7.7635   24.436   8.1012 0.3590240 11.22055 
1 1 1   20   11   22 o   36.127   4.7149   19.231   7.5219   53.024   5.6872 -33.79266 9.429890 
1 1 1   20   11   23 o   31.017   5.2200   32.196   6.2821   29.838   8.3384 2.357948 10.44003 
1 1 1   20   11   24 o   22.780   5.6116   17.528   6.9289   28.033   8.8288 -10.50536 11.22312 
1 1 1   20   11   25 o   33.898   6.3442   37.860   8.0397   29.935   9.8164 7.924644 12.68850 
1 1 1   20   11   26 o   44.937   4.6526   35.798   7.1933   54.077   5.9026 -18.27842 9.305107 
1 1 1   20   11   27 o   29.099   4.4753   13.620   6.1975   44.578   6.4579 -30.95750 8.950590 
1 1 1   20   11   28 o   20.038   5.6697   18.826   7.5717   21.250   8.4410 -2.424332 11.33939 
1 1 1   20   12    0 o   17.481   2.6004   13.229   4.2467   21.733   3.0022 -8.503630 5.200774 
1 1 1   20   12    1 o   69.005   2.5536   80.026   3.2681   57.984   3.9248 22.04237 5.107283 
1 1 1   20   12    2 o   45.349   2.1687   45.609   2.7248   45.089   3.3748 0.5207176 4.337426 
1 1 1   20   12    3 o   58.847   2.2058   66.297   2.6799   51.396   3.5043 14.90128 4.411584 
1 1 1   20   12    4 o   41.948   3.2808   19.915   5.7634   63.981   3.1366 -44.06590 6.561654 
1 1 1   20   12    5 o   64.647   2.2798   68.200   3.0428   61.094   3.3957 7.106232 4.559514 
1 1 1   20   12    6 o   98.844   3.0531  105.905   3.7324   91.783   4.8328 14.12225 6.106255 
1 1 1   20   12    7 o  104.478   5.6668   51.200   10.188  157.755   4.9661 -106.5549 11.33369 
1 1 1   20   12    8 o   45.254   3.5401   21.395   6.3940   69.113   3.0408 -47.71814 7.080249 
1 1 1   20   12    9 o   68.123   3.5071   38.519   6.2557   97.726   3.1725 -59.20700 7.014209 
1 1 1   20   12   10 o   47.858   3.4876   26.006   6.1278   69.709   3.3325 -43.70376 6.975295 
1 1 1   20   12   11 o   18.672   4.3766   19.374   6.1506   17.969   6.2280 1.404757 8.753203 
1 1 1   20   12   12 o   64.106   3.3427   63.514   5.2065   64.697   4.1936 -1.183243 6.685353 
1 1 1   20   12   13 o   18.971   6.4123   18.971   6.4123  ?   ?       ?      ? 
1 1 1   20   12   14 f   42.434   3.4208   42.376   4.5802   42.492   5.0822 -0.1157417 6.841584 
1 1 1   20   12   15 o   33.806   4.1432   17.654   6.7858   49.958   4.7556 -32.30368 8.286357 
1 1 1   20   12   16 o   72.916   2.6662   73.559   4.2173   72.272   3.2632 1.286850 5.332383 
1 1 1   20   12   17 o   37.069   4.2976   41.988   4.7073   32.151   7.1915 9.837490 8.595117 
1 1 1   20   12   18 o   30.624   4.4689   20.436   6.8986   40.813   5.6827 -20.37722 8.937742 
1 1 1   20   12   19 o   19.439   5.1277   17.188   6.7364   21.689   7.7326 -4.500921 10.25539 
1 1 1   20   12   20 o   38.391   4.7607   27.984   7.7490   48.798   5.5327 -20.81454 9.521445 
1 1 1   20   12   21 o   15.488   4.8076   13.895   6.1930   17.081   7.3551 -3.186330 9.615103 
1 1 1   20   12   22 o   58.890   3.4869   60.759   4.5500   57.022   5.2851 3.736496 6.973868 
1 1 1   20   12   23 o   20.699   5.1029   13.167   6.0925   28.230   8.1879 -15.06268 10.20589 
1 1 1   20   12   24 o   24.869   5.6137   27.023   7.4109   22.715   8.4339 4.307516 11.22731 
1 1 1   20   12   25 o   16.282   4.9666   13.232   6.1828   19.332   7.7744 -6.099787 9.933182 
1 1 1   20   12   26 o   19.649   5.5417   18.788   7.4422   20.509   8.2130 -1.720592 11.08334 
1 1 1   20   12   27 o   23.355   5.1865   12.324   5.8686   34.386   8.5533 -22.06151 10.37299 
1 1 1   20   12   28 o   14.968   4.7830   11.856   5.6913   18.079   7.6887 -6.223343 9.565955 
1 1 1   20   12   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   13    0 o   90.404   3.4311   84.682   4.9852   96.126   4.7158 -11.44403 6.862290 
1 1 1   20   13    1 o   99.853   3.3876   87.503   4.8445  112.204   4.7366 -24.70100 6.775260 
1 1 1   20   13    2 f   47.154   3.3085   24.034   5.9079   70.274   2.9800 -46.24014 6.616928 
1 1 1   20   13    3 o  115.816   3.4898  112.627   4.8858  119.004   4.9845 -6.377251 6.979682 
1 1 1   20   13    4 o   20.832   3.5532   20.934   4.7355   20.731   5.2986 0.2028446 7.106347 
1 1 1   20   13    5 o   26.846   3.1177   14.330   5.3581   39.362   3.1892 -25.03165 6.235387 
1 1 1   20   13    6 o   65.653   3.7695   34.425   6.5592   96.880   3.7167 -62.45467 7.539049 
1 1 1   20   13    7 o   74.212   4.8839   30.489   8.9874  117.934   3.8260 -87.44521 9.767892 
1 1 1   20   13    8 o   58.411   4.1026   25.071   7.6166   91.751   3.0514 -66.67967 8.205099 
1 1 1   20   13    9 f   72.745   2.4991   72.458   3.5650   73.031   3.5031 -0.5732880 4.998106 
1 1 1   20   13   10 o   65.125   2.4678   65.314   3.4328   64.936   3.5462 0.3776245 4.935583 
1 1 1   20   13   11 o  111.606   3.7153  102.922   5.0073  120.290   5.4902 -17.36824 7.430684 
1 1 1   20   13   12 o   40.630   3.8450   17.327   6.4235   63.934   4.2280 -46.60695 7.690071 
1 1 1   20   13   13 o   87.873   3.4193   86.843   4.6519   88.903   5.0127 -2.060074 6.838659 
1 1 1   20   13   14 o   33.695   4.1880   33.799   5.2333   33.590   6.5399 0.2089272 8.376025 
1 1 1   20   13   15 o   42.599   4.0446   18.378   6.8832   66.820   4.2492 -48.44166 8.089152 
1 1 1   20   13   16 o   39.545   2.9391   42.179   4.8604   36.911   3.3058 5.267841 5.878115 
1 1 1   20   13   17 o   18.198   5.0446   17.072   6.7455   19.324   7.5026 -2.251589 10.08920 
1 1 1   20   13   18 o   31.263   4.8091   27.250   6.7211   35.276   6.8801 -8.026249 9.618120 
1 1 1   20   13   19 o   44.117   4.4144   28.981   7.2007   59.253   5.1086 -30.27201 8.828799 
1 1 1   20   13   20 o   54.986   4.4038   57.782   6.8899   52.190   5.4864 5.591976 8.807505 
1 1 1   20   13   21 o   27.091   5.1044   18.514   7.3255   35.668   7.1104 -17.15376 10.20887 
1 1 1   20   13   22 o   63.320   4.6277   62.093   7.5463   64.548   5.3588 -2.454895 9.255461 
1 1 1   20   13   23 o   41.751   4.5764   37.074   6.7499   46.427   6.1816 -9.353542 9.152761 
1 1 1   20   13   24 o   28.947   5.2646   28.558   7.2663   29.337   7.6201 -0.7790508 10.52923 
1 1 1   20   13   25 o   21.283   5.0024   12.961   6.1003   29.605   7.9298 -16.64426 10.00476 
1 1 1   20   13   26 o   23.552   5.3954   28.334   7.3442   18.770   7.9060 9.564062 10.79084 
1 1 1   20   13   27 o   23.857   4.7823   13.333   6.2528   34.381   7.2377 -21.04845 9.564620 
1 1 1   20   13   28 o   14.806   4.7564   14.536   6.6043   15.075   6.8468 -0.5382957 9.512898 
1 1 1   20   13   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   14    0 o   80.390   2.6275   78.549   3.7516   82.231   3.6797 -3.681877 5.254938 
1 1 1   20   14    1 o   16.305   2.9878   12.235   4.5649   20.375   3.8563 -8.139509 5.975666 
1 1 1   20   14    2 o   24.613   2.8660   17.825   4.6089   31.401   3.4078 -13.57610 5.731905 
1 1 1   20   14    3 o  110.851   3.9815   98.791   4.8303  122.910   6.3306 -24.11835 7.962948 
1 1 1   20   14    4 o   56.220   2.2625   57.752   2.9844   54.688   3.4012 3.063980 4.524918 
1 1 1   20   14    5 o   34.400   2.5398   29.979   3.9866   38.821   3.1479 -8.841526 5.079618 
1 1 1   20   14    6 o   89.066   3.9418   56.975   6.4064  121.158   4.5946 -64.18285 7.883666 
1 1 1   20   14    7 o  125.898   8.3043   46.007   15.363  205.789   6.3103 -159.7818 16.60863 
1 1 1   20   14    8 o  121.878   3.6368  140.626   4.2718  103.130   5.8869 37.49586 7.273519 
1 1 1   20   14    9 o  131.406   3.5382  125.464   5.1364  137.348   4.8676 -11.88397 7.076403 
1 1 1   20   14   10 o   80.983   5.2217   34.268   9.6132  127.698   4.0808 -93.42996 10.44347 
1 1 1   20   14   11 o  141.175   4.2969  145.143   5.6302  137.208   6.4926 7.935333 8.593778 
1 1 1   20   14   12 o   51.544   2.9386   42.212   4.5592   60.877   3.7087 -18.66451 5.877129 
1 1 1   20   14   13 o   30.548   5.0803   28.743   8.1833   32.354   6.0226 -3.610785 10.16059 
1 1 1   20   14   14 f   80.192   3.2902   95.223   4.2465   65.161   5.0269 30.06181 6.580492 
1 1 1   20   14   15 o   30.883   4.1792   18.473   6.7342   43.293   4.9510 -24.82038 8.358353 
1 1 1   20   14   16 o   20.848   4.1522   19.563   6.8697   22.132   4.6658 -2.569025 8.304383 
1 1 1   20   14   17 o   29.878   4.5908   16.998   6.7520   42.758   6.2219 -25.75912 9.181571 
1 1 1   20   14   18 o   26.327   5.3210   28.174   7.0394   24.481   7.9811 3.692307 10.64199 
1 1 1   20   14   19 o   18.746   5.0772   12.577   5.8151   24.915   8.3245 -12.33808 10.15448 
1 1 1   20   14   20 o   52.031   3.7139   45.811   5.5173   58.250   4.9731 -12.43965 7.427800 
1 1 1   20   14   21 o   18.773   5.1492   20.847   7.6203   16.698   6.9273 4.148394 10.29839 
1 1 1   20   14   22 o   45.668   4.6467   22.062   7.9053   69.274   4.8861 -47.21135 9.293453 
1 1 1   20   14   23 o   20.798   5.4145   20.286   7.4720   21.310   7.8381 -1.023941 10.82891 
1 1 1   20   14   24 o   18.929   5.2195   15.569   6.8698   22.290   7.8600 -6.720884 10.43904 
1 1 1   20   14   25 o   38.861   4.8200   38.679   6.1547   39.043   7.4196 -0.3635406 9.640013 
1 1 1   20   14   26 o   28.247   6.7766   28.671   10.351   27.823   8.7495 0.8477669 13.55315 
1 1 1   20   14   27 o   16.724   5.0490   13.031   6.1448   20.417   8.0132 -7.385388 10.09804 
1 1 1   20   14   28 o   20.825   5.9606   21.692   8.4368   19.959   8.4223 1.733131 11.92119 
1 1 1   20   14   29 o   13.218   4.4201   11.262   5.4704   15.174   6.9443 -3.912561 8.840170 
1 1 1   20   15    0 o   69.146   2.3504   73.485   3.0433   64.807   3.5828 8.678383 4.700825 
1 1 1   20   15    1 o   56.690   2.2589   53.961   3.2993   59.419   3.0862 -5.457367 4.517764 
1 1 1   20   15    2 o   38.617   2.1741   32.870   3.3511   44.363   2.7708 -11.49316 4.348291 
1 1 1   20   15    3 o   31.698   2.4171   28.794   3.5619   34.603   3.2684 -5.809006 4.834229 
1 1 1   20   15    4 o   23.207   3.2966   16.368   5.5674   30.046   3.5321 -13.67789 6.593256 
1 1 1   20   15    5 o   23.660   3.1761   21.495   4.8789   25.825   4.0678 -4.329906 6.352210 
1 1 1   20   15    6 o   21.792   3.4430   18.163   5.0999   25.420   4.6269 -7.257132 6.886053 
1 1 1   20   15    7 o   63.063   3.0790   77.387   4.6146   48.739   4.0774 28.64811 6.157908 
1 1 1   20   15    8 o   81.753   2.5482   80.461   3.5775   83.045   3.6296 -2.583427 5.096331 
1 1 1   20   15    9 o   67.393   4.6585   21.772   8.5581  113.015   3.6830 -91.24320 9.316999 
1 1 1   20   15   10 o   93.568   2.8437   91.691   3.9223   95.445   4.1185 -3.754387 5.687398 
1 1 1   20   15   11 f   37.401   3.6176   15.278   6.1608   59.523   3.7938 -44.24511 7.235256 
1 1 1   20   15   12 o   17.352   4.5367   15.839   6.1949   18.866   6.6294 -3.027145 9.073373 
1 1 1   20   15   13 o   38.737   3.9653   18.872   6.9070   58.601   3.8972 -39.72946 7.930660 
1 1 1   20   15   14 f   84.980   3.7221   74.798   5.1372   95.162   5.3875 -20.36439 7.444231 
1 1 1   20   15   15 o   40.858   3.3399   40.076   4.7889   41.640   4.6569 -1.563721 6.679866 
1 1 1   20   15   16 o   15.642   4.6488   15.330   6.2061   15.954   6.9230 -0.6240740 9.297515 
1 1 1   20   15   17 o   22.349   4.6640   27.199   6.3007   17.498   6.8785 9.701384 9.328087 
1 1 1   20   15   18 o   16.020   4.7192   16.855   6.9033   15.184   6.4365 1.671340 9.438493 
1 1 1   20   15   19 o   28.031   5.2124   28.233   7.1478   27.828   7.5885 0.4052715 10.42483 
1 1 1   20   15   20 o   60.595   3.4184   56.202   5.0125   64.988   4.6494 -8.785652 6.836861 
1 1 1   20   15   21 o   27.341   4.7983   17.030   7.3104   37.652   6.2172 -20.62225 9.596576 
1 1 1   20   15   22 o   61.346   3.7489   68.692   4.7905   54.000   5.7678 14.69207 7.497788 
1 1 1   20   15   23 o   23.058   5.3934   15.314   6.8035   30.802   8.3705 -15.48866 10.78671 
1 1 1   20   15   24 o   19.565   5.3952   16.939   7.2913   22.191   7.9542 -5.252609 10.79039 
1 1 1   20   15   25 o   23.085   5.7946   21.380   7.7955   24.790   8.5754 -3.409882 11.58911 
1 1 1   20   15   26 o   18.640   5.4214   14.777   6.7211   22.502   8.5084 -7.725904 10.84279 
1 1 1   20   15   27 o   15.157   4.8938   15.227   6.9319   15.086   6.9099 0.1402569 9.787688 
1 1 1   20   15   28 o   21.400   5.6030   25.440   8.2512   17.361   7.5825 8.078970 11.20610 
1 1 1   20   15   29 o   14.155   4.6746   15.218   6.9373   13.092   6.2674 2.126022 9.349185 
1 1 1   20   16    0 o   27.944   1.6818   28.258   1.9406   27.631   2.7475 0.6274509 3.363687 
1 1 1   20   16    1 o   73.005   2.6325   74.247   3.5347   71.763   3.9020 2.483826 5.264940 
1 1 1   20   16    2 o   32.503   2.3251   27.203   3.6332   37.803   2.9025 -10.60055 4.650167 
1 1 1   20   16    3 o   36.765   2.1814   39.436   2.7771   34.095   3.3647 5.340382 4.362720 
1 1 1   20   16    4 o   24.517   2.9845   18.897   4.7949   30.138   3.5551 -11.24053 5.969081 
1 1 1   20   16    5 o   45.169   2.4363   48.577   2.9833   41.760   3.8524 6.816776 4.872532 
1 1 1   20   16    6 o   24.750   3.3233   15.010   5.6698   34.490   3.4685 -19.48044 6.646570 
1 1 1   20   16    7 o   33.597   2.7726   33.050   4.1602   34.144   3.6663 -1.093132 5.545160 
1 1 1   20   16    8 f   62.406   4.3546   26.892   8.1512   97.920   3.0674 -71.02792 8.709249 
1 1 1   20   16    9 o   55.990   2.4596   51.985   3.6670   59.994   3.2791 -8.008797 4.919274 
1 1 1   20   16   10 o   15.268   4.0470   13.281   5.5336   17.255   5.9070 -3.974415 8.094005 
1 1 1   20   16   11 o   74.015   4.4500   39.447   7.5667  108.582   4.6856 -69.13551 8.900040 
1 1 1   20   16   12 o   22.050   4.4395   21.378   6.3390   22.721   6.2172 -1.342642 8.879008 
1 1 1   20   16   13 o   41.730   3.6131   14.460   6.2078   69.000   3.6986 -54.54071 7.226109 
1 1 1   20   16   14 o   33.124   4.0121   20.053   6.8449   46.196   4.1875 -26.14293 8.024211 
1 1 1   20   16   15 o   45.969   3.3602   50.364   4.4425   41.573   5.0426 8.790188 6.720407 
1 1 1   20   16   16 o   39.996   4.2180   23.992   7.2635   56.001   4.2903 -32.00980 8.435935 
1 1 1   20   16   17 o   78.251   4.6173   50.242   6.9424  106.259   6.0894 -56.01640 9.234604 
1 1 1   20   16   18 o   48.943   3.6847   48.187   5.0593   49.698   5.3583 -1.510574 7.369397 
1 1 1   20   16   19 o   29.962   4.3032   15.638   6.8312   44.287   5.2350 -28.64927 8.606381 
1 1 1   20   16   20 o   42.695   4.7502   32.294   7.6047   53.096   5.6942 -20.80180 9.500313 
1 1 1   20   16   21 o   94.810   4.0462   99.007   5.9544   90.613   5.4802 8.394348 8.092482 
1 1 1   20   16   22 f   38.742   4.4137   17.492   7.6246   59.992   4.4485 -42.50014 8.827430 
1 1 1   20   16   23 o   16.746   4.9622   14.912   6.7546   18.581   7.2711 -3.669527 9.924378 
1 1 1   20   16   24 o   36.220   4.3864   41.310   5.6703   31.130   6.6940 10.18038 8.772836 
1 1 1   20   16   25 o   25.330   6.2994   24.446   8.3026   26.215   9.4762 -1.768627 12.59885 
1 1 1   20   16   26 o   18.304   5.3994   19.866   8.0712   16.741   7.1743 3.124994 10.79880 
1 1 1   20   16   27 o   15.049   4.7324   15.042   6.7134   15.055   6.6719 -0.1262283E-01 9.464852 
1 1 1   20   16   28 o   14.297   4.6678   14.415   6.6485   14.180   6.5538 0.2355890 9.335670 
1 1 1   20   16   29 o   12.736   4.4730   10.922   5.4225   14.550   7.1152 -3.628057 8.945911 
1 1 1   20   17    0 o   72.744   2.2200   75.275   2.9760   70.213   3.2951 5.061417 4.440059 
1 1 1   20   17    1 o   87.495   2.6968   87.577   2.9153   87.412   4.5379 0.1650620 5.393658 
1 1 1   20   17    2 o   38.320   3.1055   37.586   5.1255   39.055   3.5080 -1.468380 6.211051 
1 1 1   20   17    3 f   34.887   3.0491   21.132   5.4489   48.643   2.7384 -27.51043 6.098295 
1 1 1   20   17    4 o   79.866   2.6397   84.024   3.3342   75.707   4.0934 8.316475 5.279434 
1 1 1   20   17    5 f  102.573   3.2046  105.660   4.6828   99.487   4.3759 6.172546 6.409120 
1 1 1   20   17    6 o   61.567   4.3851   23.405   8.0997   99.728   3.3631 -76.32310 8.770196 
1 1 1   20   17    7 o   23.265   3.3967   14.831   5.6408   31.700   3.7856 -16.86837 6.793356 
1 1 1   20   17    8 o   33.892   2.7225   35.583   3.6269   32.202   4.0612 3.381569 5.444945 
1 1 1   20   17    9 o   42.998   2.7220   42.637   3.9231   43.358   3.7744 -0.7215691 5.444015 
1 1 1   20   17   10 o   50.231   3.9085   18.529   7.1368   81.932   3.1894 -63.40253 7.817021 
1 1 1   20   17   11 o   25.880   3.5562   13.618   5.6955   38.142   4.2600 -24.52422 7.112407 
1 1 1   20   17   12 o   67.539   3.0445   63.549   3.9099   71.529   4.6679 -7.980007 6.089060 
1 1 1   20   17   13 o   67.233   2.9064   70.352   3.8883   64.115   4.3207 6.236359 5.812734 
1 1 1   20   17   14 o   12.454   3.9836   11.438   5.2860   13.470   5.9611 -2.031695 7.967201 
1 1 1   20   17   15 o   39.321   3.9774   28.307   6.6829   50.334   4.3150 -22.02741 7.954831 
1 1 1   20   17   16 f   89.321   3.9581  102.391   5.3763   76.251   5.8106 26.14037 7.916293 
1 1 1   20   17   17 o   49.303   3.5289   52.182   5.2214   46.424   4.7487 5.758091 7.057808 
1 1 1   20   17   18 o   25.431   4.0081   13.953   6.2046   36.908   5.0755 -22.95512 8.016103 
1 1 1   20   17   19 o   15.532   4.5842   18.430   7.0766   12.633   5.8295 5.796710 9.168456 
1 1 1   20   17   20 o   29.666   4.8538   32.188   6.9775   27.144   6.7494 5.043959 9.707669 
1 1 1   20   17   21 o   34.261   4.1417   16.830   6.9634   51.693   4.4862 -34.86297 8.283397 
1 1 1   20   17   22 o   40.993   4.6870   21.547   8.0170   60.438   4.8580 -38.89111 9.374068 
1 1 1   20   17   23 o   20.126   5.4830   21.837   8.2652   18.414   7.2068 3.422945 10.96595 
1 1 1   20   17   24 o   65.524   3.5952   70.537   5.0983   60.511   5.0706 10.02597 7.190493 
1 1 1   20   17   25 o   28.410   3.9654   11.557   5.6437   45.263   5.5718 -33.70602 7.930767 
1 1 1   20   17   26 o   24.247   4.6267   12.877   6.1786   35.616   6.8884 -22.73932 9.253369 
1 1 1   20   17   27 o   21.256   5.5432   19.098   7.7545   23.415   7.9232 -4.316969 11.08643 
1 1 1   20   17   28 o   19.929   5.2919   26.264   8.4982   13.595   6.3085 12.66949 10.58374 
1 1 1   20   17   29 o   16.305   5.2085   16.827   7.3896   15.783   7.3423 1.043710 10.41707 
1 1 1   20   18    0 o  106.705   4.1105  108.644   6.0881  104.766   5.5244 3.877411 8.220913 
1 1 1   20   18    1 f   54.475   2.3384   61.990   3.2316   46.960   3.3807 15.03060 4.676798 
1 1 1   20   18    2 o  101.093   3.8690  117.099   6.0051   85.088   4.8800 32.01087 7.737942 
1 1 1   20   18    3 o   91.743   3.8944   65.630   6.0007  117.856   4.9657 -52.22676 7.788879 
1 1 1   20   18    4 o   42.325   2.4398   35.995   3.9729   48.655   2.8333 -12.66005 4.879698 
1 1 1   20   18    5 o   15.092   3.6665   13.697   5.2787   16.486   5.0901 -2.788548 7.333091 
1 1 1   20   18    6 o   52.943   2.3147   52.956   3.3402   52.929   3.2054 0.2729034E-01 4.629417 
1 1 1   20   18    7 o  137.407   3.8965  143.126   5.5057  131.687   5.5154 11.43875 7.793093 
1 1 1   20   18    8 o   91.007   3.0331  109.198   3.4602   72.816   4.9825 36.38193 6.066163 
1 1 1   20   18    9 o   16.036   4.2253   15.912   6.1239   16.160   5.8234 -0.2484074 8.450670 
1 1 1   20   18   10 o   64.091   4.4616   29.147   8.1444   99.035   3.6460 -69.88832 8.923285 
1 1 1   20   18   11 o   37.805   3.6443   22.188   6.3313   53.422   3.6107 -31.23360 7.288537 
1 1 1   20   18   12 o   24.369   4.1093   21.531   5.9556   27.207   5.6636 -5.676197 8.218599 
1 1 1   20   18   13 o   87.426   3.2715   99.413   3.8936   75.439   5.2584 23.97405 6.542995 
1 1 1   20   18   14 f   70.528   3.0926   66.464   4.0805   74.592   4.6483 -8.128189 6.185272 
1 1 1   20   18   15 o   46.342   4.1970   20.670   7.2257   72.015   4.2718 -51.34430 8.394023 
1 1 1   20   18   16 o   21.147   4.4839   13.988   5.9007   28.305   6.7530 -14.31739 8.967727 
1 1 1   20   18   17 o   27.696   4.4504   20.963   6.9486   34.429   5.5624 -13.46544 8.900782 
1 1 1   20   18   18 o   47.560   3.8481   49.352   5.1315   45.768   5.7358 3.584038 7.696260 
1 1 1   20   18   19 o   31.328   4.5586   37.283   5.6984   25.372   7.1171 11.91084 9.117275 
1 1 1   20   18   20 o   14.586   4.5861   13.166   6.1642   16.006   6.7921 -2.840755 9.172296 
1 1 1   20   18   21 o   28.902   4.5599   17.702   7.2981   40.101   5.4690 -22.39864 9.119888 
1 1 1   20   18   22 o   33.633   4.9552   25.899   8.4129   41.367   5.2382 -15.46826 9.910407 
1 1 1   20   18   23 o   71.373   3.8036   73.050   5.7654   69.696   4.9628 3.354156 7.607213 
1 1 1   20   18   24 o   54.407   3.7789   55.090   5.6056   53.725   5.0692 1.365456 7.557759 
1 1 1   20   18   25 o   30.643   4.5074   16.323   7.2245   44.963   5.3920 -28.63987 9.014843 
1 1 1   20   18   26 f   25.907   5.2426   16.371   7.2233   35.442   7.6002 -19.07023 10.48516 
1 1 1   20   18   27 o   25.239   5.4482   18.939   7.7058   31.538   7.7040 -12.59925 10.89638 
1 1 1   20   18   28 o   15.379   4.8703   17.359   7.5052   13.399   6.2089 3.959826 9.740555 
1 1 1   20   18   29 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   19    0 o   19.527   3.0848   16.747   3.9358   22.308   4.7512 -5.561274 6.169623 
1 1 1   20   19    1 o   26.200   2.0850   26.185   2.7612   26.215   3.1250 -0.2986336E-01 4.170089 
1 1 1   20   19    2 o   52.662   2.2135   55.959   2.9646   49.365   3.2878 6.593460 4.427046 
1 1 1   20   19    3 o   90.883   3.3166   94.705   5.3341   87.061   3.9430 7.644302 6.633285 
1 1 1   20   19    4 o   47.360   3.0147   59.513   4.8788   35.206   3.5429 24.30742 6.029474 
1 1 1   20   19    5 o   19.646   4.5407   20.578   7.5471   18.715   5.0510 1.862865 9.081417 
1 1 1   20   19    6 o   93.504   3.8432   95.393   6.5155   91.616   4.0778 3.777130 7.686382 
1 1 1   20   19    7 o   49.735   3.1006   55.821   5.0516   43.649   3.5965 12.17220 6.201109 
1 1 1   20   19    8 o   44.984   3.7823   17.959   6.8705   72.008   3.1655 -54.04918 7.564650 
1 1 1   20   19    9 o   38.354   3.4074   24.810   6.0367   51.899   3.1623 -27.08906 6.814826 
1 1 1   20   19   10 o   43.150   3.8124   20.096   6.8859   66.205   3.2743 -46.10860 7.624741 
1 1 1   20   19   11 o   19.631   4.0235   14.776   5.7108   24.486   5.6694 -9.709914 8.047089 
1 1 1   20   19   12 o   16.812   4.3424   14.190   5.9581   19.434   6.3186 -5.243596 8.684723 
1 1 1   20   19   13 o   33.200   3.9407   20.494   6.6053   45.905   4.2994 -25.41124 7.881304 
1 1 1   20   19   14 o   31.011   3.9080   32.249   5.2535   29.772   5.7871 2.476551 7.816032 
1 1 1   20   19   15 o   21.242   4.9646   20.256   6.3384   22.227   7.6428 -1.971813 9.929165 
1 1 1   20   19   16 o   42.244   3.5044   42.424   4.1486   42.064   5.6490 0.3605690 7.008777 
1 1 1   20   19   17 o   55.352   3.2145   59.862   3.8851   50.841   5.1222 9.021542 6.428909 
1 1 1   20   19   18 o   41.498   4.2726   18.664   7.1054   64.333   4.7469 -45.66888 8.545146 
1 1 1   20   19   19 o   21.734   4.9414   15.414   6.4869   28.054   7.4560 -12.63983 9.882895 
1 1 1   20   19   20 o   23.457   5.9127   16.850   7.0663   30.064   9.4819 -13.21451 11.82537 
1 1 1   20   19   21 o   30.792   5.1688   24.657   7.8060   36.927   6.7773 -12.26976 10.33757 
1 1 1   20   19   22 o   15.101   4.7780   15.475   6.8265   14.727   6.6871 0.7479906 9.556067 
1 1 1   20   19   23 o   61.550   3.6884   60.211   5.1147   62.889   5.3158 -2.678467 7.376882 
1 1 1   20   19   24 o   22.630   6.2983   21.743   9.4241   23.516   8.3582 -1.773304 12.59651 
1 1 1   20   19   25 o   33.479   4.5508   17.327   7.4715   49.631   5.1977 -32.30385 9.101571 
1 1 1   20   19   26 o   20.705   5.6815   19.448   8.0661   21.961   8.0034 -2.512825 11.36292 
1 1 1   20   19   27 o   19.757   5.2906   15.508   7.1016   24.005   7.8441 -8.497075 10.58125 
1 1 1   20   19   28 o   23.494   5.8903   21.208   8.5295   25.780   8.1259 -4.571709 11.78063 
1 1 1   20   20    0 o   64.036   2.5400   69.006   3.9684   59.065   3.1715 9.941231 5.079996 
1 1 1   20   20    1 o   31.265   2.2674   31.674   2.4931   30.856   3.7880 0.8171806 4.534810 
1 1 1   20   20    2 o   42.778   1.9266   45.351   2.4991   40.206   2.9328 5.144920 3.853150 
1 1 1   20   20    3 o   43.964   1.9752   44.815   2.4373   43.112   3.1089 1.703724 3.950372 
1 1 1   20   20    4 o  101.237   3.8193  103.797   5.9890   98.677   4.7414 5.119499 7.638696 
1 1 1   20   20    5 o   33.182   3.4528   18.186   6.2323   48.179   2.9742 -29.99284 6.905635 
1 1 1   20   20    6 o   40.951   3.5898   17.943   6.5367   63.959   2.9696 -46.01640 7.179654 
1 1 1   20   20    7 o   33.087   3.4572   14.028   6.0755   52.146   3.3011 -38.11750 6.914370 
1 1 1   20   20    8 o   16.254   4.6181   16.395   7.1372   16.113   5.8623 0.2819901 9.236123 
1 1 1   20   20    9 o   47.256   3.4102   52.094   5.5002   42.418   4.0330 9.675793 6.820376 
1 1 1   20   20   10 o   29.206   3.7801   29.799   5.4218   28.614   5.2690 1.184965 7.560282 
1 1 1   20   20   11 o   58.562   2.8230   58.063   4.0169   59.062   3.9674 -0.9986496 5.645906 
1 1 1   20   20   12 o   30.629   4.7418   32.474   7.8181   28.784   5.3680 3.690117 9.483544 
1 1 1   20   20   13 o   19.451   5.2082   21.120   8.2347   17.781   6.3788 3.339182 10.41631 
1 1 1   20   20   14 o   16.037   4.1363   12.154   5.4406   19.920   6.2318 -7.765621 8.272580 
1 1 1   20   20   15 o   38.160   3.5565   12.560   5.6629   63.761   4.3043 -51.20026 7.113013 
1 1 1   20   20   16 o   26.821   3.6303   12.206   5.5403   41.437   4.6925 -29.23156 7.260510 
1 1 1   20   20   17 o   19.886   4.0797   12.765   5.6595   27.007   5.8776 -14.24264 8.159431 
1 1 1   20   20   18 o   21.388   4.6231   15.144   6.5545   27.633   6.5214 -12.48933 9.246129 
1 1 1   20   20   19 o   17.593   4.8846   15.762   6.6066   19.424   7.1965 -3.661983 9.769205 
1 1 1   20   20   20 o   27.267   4.8766   20.083   7.3900   34.450   6.3650 -14.36691 9.753168 
1 1 1   20   20   21 o   22.582   5.9176   20.856   7.3104   24.308   9.3076 -3.451841 11.83520 
1 1 1   20   20   22 o   57.938   3.9580   55.457   5.8036   60.420   5.3835 -4.962776 7.916067 
1 1 1   20   20   23 f   32.358   5.2504   38.627   6.9793   26.088   7.8459 12.53905 10.50087 
1 1 1   20   20   24 o   68.529   4.9556   70.188   8.4039   66.869   5.2544 3.319794 9.911272 
1 1 1   20   20   25 o   15.088   4.8756   15.948   7.3090   14.227   6.4546 1.721170 9.751107 
1 1 1   20   20   26 o   28.835   5.6491   17.875   7.7153   39.796   8.2536 -21.92073 11.29815 
1 1 1   20   20   27 o   15.301   4.9200   15.522   7.0255   15.079   6.8896 0.4431944 9.839931 
1 1 1   20   20   28 o   15.370   4.9057   14.673   6.7620   16.066   7.1092 -1.393499 9.811459 
1 1 1   20   21    0 o   29.421   2.6962   29.421   2.6962  ?   ?       ?      ? 
1 1 1   20   21    1 o   22.761   3.0172   19.920   3.6820   25.601   4.7807 -5.681461 6.034312 
1 1 1   20   21    2 o   31.694   2.1241   31.219   2.8809   32.169   3.1222 -0.9507484 4.248251 
1 1 1   20   21    3 o   27.950   2.5451   26.797   3.1640   29.104   3.9875 -2.306570 5.090292 
1 1 1   20   21    4 o   37.895   2.1103   37.571   2.6076   38.218   3.3187 -0.6476898 4.220614 
1 1 1   20   21    5 o   61.712   2.3883   70.147   3.4082   53.278   3.3467 16.86964 4.776639 
1 1 1   20   21    6 o   81.559   2.7201   83.561   3.7100   79.558   3.9789 4.003166 5.440237 
1 1 1   20   21    7 o   20.078   4.1354   21.692   6.0098   18.465   5.6823 3.226202 8.270833 
1 1 1   20   21    8 o   52.213   2.6729   49.377   3.9375   55.050   3.6157 -5.673714 5.345775 
1 1 1   20   21    9 o   73.710   2.7737   70.738   4.0659   76.683   3.7740 -5.945129 5.547499 
1 1 1   20   21   10 o   41.422   2.8616   39.312   4.2377   43.531   3.8467 -4.218948 5.723259 
1 1 1   20   21   11 o   40.583   3.2508   36.336   4.9314   44.831   4.2370 -8.495014 6.501639 
1 1 1   20   21   12 o   37.086   3.5392   32.059   5.2023   42.112   4.7999 -10.05342 7.078383 
1 1 1   20   21   13 o   26.752   3.9009   15.490   6.4009   38.013   4.4606 -22.52319 7.801836 
1 1 1   20   21   14 o   22.452   4.6264   18.710   6.6976   26.194   6.3839 -7.483467 9.252708 
1 1 1   20   21   15 o   27.527   4.2849   17.820   6.6518   37.235   5.4032 -19.41484 8.569761 
1 1 1   20   21   16 o   14.852   4.4586   14.213   6.0747   15.490   6.5280 -1.276498 8.917219 
1 1 1   20   21   17 o   39.145   4.2035   26.316   6.8851   51.973   4.8243 -25.65755 8.407059 
1 1 1   20   21   18 o   15.663   4.6370   14.414   6.3019   16.913   6.8038 -2.498799 9.273961 
1 1 1   20   21   19 o   15.665   4.9592   15.041   6.3887   16.288   7.5867 -1.246662 9.918357 
1 1 1   20   21   20 o   25.685   5.1912   27.756   7.2065   23.614   7.4740 4.142292 10.38243 
1 1 1   20   21   21 o   52.274   3.7258   54.478   5.2357   50.071   5.3023 4.407333 7.451603 
1 1 1   20   21   22 o   29.006   4.7935   27.973   6.8512   30.040   6.7061 -2.067568 9.586970 
1 1 1   20   21   23 o   25.360   5.5695   25.571   7.5541   25.150   8.1860 0.4202404 11.13891 
1 1 1   20   21   24 o   17.160   5.1146   18.176   7.4398   16.145   7.0203 2.030823 10.22914 
1 1 1   20   21   25 o   35.213   4.4417   13.754   6.5960   56.672   5.9504 -42.91813 8.883414 
1 1 1   20   21   26 o   16.727   5.1445   16.848   7.4336   16.606   7.1136 0.2420883 10.28893 
1 1 1   20   21   27 o   18.631   5.3779   15.903   7.0879   21.358   8.0900 -5.455342 10.75573 
1 1 1   20   21   28 o   14.341   4.7008   13.169   6.3296   15.514   6.9518 -2.345438 9.401664 
1 1 1   20   22    0 o   22.414   3.2351   22.414   3.2351  ?   ?       ?      ? 
1 1 1   20   22    1 o   32.763   2.1801   32.905   2.8643   32.622   3.2873 0.2829895 4.360103 
1 1 1   20   22    2 o   12.024   3.2741   13.899   4.8553   10.148   4.3937 3.751147 6.548186 
1 1 1   20   22    3 o   18.866   3.5207   20.195   4.0923   17.538   5.7302 2.657169 7.041455 
1 1 1   20   22    4 o   27.199   2.5979   25.685   3.4459   28.712   3.8886 -3.027143 5.195728 
1 1 1   20   22    5 o   34.339   2.2515   37.688   2.6337   30.990   3.6524 6.697792 4.502922 
1 1 1   20   22    6 o   27.101   2.4633   25.389   3.1537   28.814   3.7850 -3.425117 4.926665 
1 1 1   20   22    7 o   16.989   3.6946   16.967   5.1615   17.011   5.2877 -0.4419136E-01 7.389214 
1 1 1   20   22    8 o   28.129   3.6267   17.144   6.4094   39.114   3.3959 -21.96995 7.253434 
1 1 1   20   22    9 o   23.654   3.5825   14.728   6.0946   32.580   3.7675 -17.85162 7.165092 
1 1 1   20   22   10 o   36.035   4.4797   32.015   7.8290   40.054   4.3564 -8.038200 8.959468 
1 1 1   20   22   11 o   73.366   3.1855   72.198   4.4761   74.535   4.5337 -2.337540 6.371039 
1 1 1   20   22   12 o   16.160   4.3041   16.665   6.3091   15.655   5.8565 1.009913 8.608263 
1 1 1   20   22   13 o   37.129   3.5747   32.389   5.1903   41.869   4.9167 -9.480312 7.149387 
1 1 1   20   22   14 o   29.493   4.4919   34.608   5.5577   24.378   7.0585 10.23024 8.983871 
1 1 1   20   22   15 o   33.095   4.0658   37.490   4.7296   28.701   6.6147 8.789537 8.131586 
1 1 1   20   22   16 o   24.310   4.5791   27.796   5.9296   20.823   6.9796 6.973358 9.158286 
1 1 1   20   22   17 o   23.012   4.9343   23.244   6.7749   22.780   7.1755 0.4642200 9.868515 
1 1 1   20   22   18 o   18.574   4.7710   19.356   6.7309   17.793   6.7635 1.563265 9.541981 
1 1 1   20   22   19 o   19.334   5.0434   17.923   7.1134   20.745   7.1513 -2.822168 10.08676 
1 1 1   20   22   20 f   37.459   4.6288   33.086   6.9313   41.832   6.1368 -8.745457 9.257577 
1 1 1   20   22   21 o   25.564   5.1951   29.619   6.7590   21.509   7.8913 8.109295 10.39023 
1 1 1   20   22   22 o   17.367   4.9801   14.178   6.4426   20.556   7.5960 -6.378069 9.960209 
1 1 1   20   22   23 o   33.429   4.7193   37.760   5.8886   29.099   7.3765 8.660830 9.438629 
1 1 1   20   22   24 o   30.287   5.1167   33.138   6.9726   27.435   7.4905 5.702368 10.23350 
1 1 1   20   22   25 o   18.258   5.2453   15.023   6.6430   21.493   8.1193 -6.469863 10.49058 
1 1 1   20   22   26 o   16.747   5.2326   14.777   7.2853   18.717   7.5131 -3.939877 10.46526 
1 1 1   20   22   27 f   15.952   5.2488   14.916   6.8268   16.988   7.9747 -2.071837 10.49768 
1 1 1   20   23    0 o   42.644   2.4935   42.644   2.4935  ?   ?       ?      ? 
1 1 1   20   23    1 o   13.251   4.7561   13.251   4.7561  ?   ?       ?      ? 
1 1 1   20   23    2 o   33.357   2.3635   28.195   2.9737   38.519   3.6744 -10.32329 4.726912 
1 1 1   20   23    3 o   43.964   2.0076   47.908   2.4336   40.020   3.1936 7.888092 4.015146 
1 1 1   20   23    4 o   36.883   2.1032   39.951   2.5166   33.814   3.3706 6.136364 4.206421 
1 1 1   20   23    5 o   33.970   2.4686   30.091   3.2002   37.848   3.7596 -7.756319 4.937195 
1 1 1   20   23    6 o   28.134   2.8248   23.006   4.2752   33.262   3.6934 -10.25611 5.649603 
1 1 1   20   23    7 o   11.774   3.4171   13.058   4.9929   10.489   4.6668 2.568953 6.834274 
1 1 1   20   23    8 o   48.106   2.3685   49.515   2.7815   46.696   3.8343 2.819241 4.736940 
1 1 1   20   23    9 o   23.197   3.8856   16.094   6.4798   30.300   4.2902 -14.20591 7.771288 
1 1 1   20   23   10 o   24.834   4.0087   19.334   6.5708   30.335   4.5940 -11.00153 8.017478 
1 1 1   20   23   11 o   13.990   4.0080   11.208   5.2934   16.772   6.0195 -5.564392 8.015919 
1 1 1   20   23   12 o   36.085   3.7158   14.544   6.3096   57.626   3.9266 -43.08217 7.431581 
1 1 1   20   23   13 o   35.859   3.8213   32.055   5.8982   39.664   4.8600 -7.609238 7.642532 
1 1 1   20   23   14 o   39.289   3.4360   38.757   4.8923   39.821   4.8258 -1.064655 6.871915 
1 1 1   20   23   15 o   16.688   4.5910   18.639   6.5824   14.737   6.4018 3.901891 9.182094 
1 1 1   20   23   16 o   16.801   4.7104   13.515   6.0156   20.086   7.2501 -6.570900 9.420790 
1 1 1   20   23   17 o   25.583   4.7194   26.431   6.9036   24.735   6.4368 1.696453 9.438854 
1 1 1   20   23   18 o   45.909   3.3986   44.810   4.6468   47.008   4.9607 -2.197838 6.797166 
1 1 1   20   23   19 o   36.550   4.0848   34.884   6.3763   38.216   5.1073 -3.332386 8.169564 
1 1 1   20   23   20 o   33.151   5.0248   27.788   7.3062   38.514   6.9003 -10.72608 10.04960 
1 1 1   20   23   21 o   40.334   4.4060   36.932   6.0463   43.737   6.4103 -6.804970 8.811913 
1 1 1   20   23   22 o   21.856   5.4095   18.623   7.2321   25.089   8.0466 -6.465714 10.81903 
1 1 1   20   23   23 o   21.743   5.5863   24.399   8.1953   19.087   7.5936 5.311253 11.17258 
1 1 1   20   23   24 o   17.509   5.2074   17.571   7.2197   17.447   7.5064 0.1239433 10.41488 
1 1 1   20   23   25 o   19.930   5.5039   16.943   7.2611   22.916   8.2734 -5.972672 11.00785 
1 1 1   20   23   26 o   21.314   5.6422   22.750   8.1360   19.878   7.8193 2.872076 11.28432 
1 1 1   20   23   27 o   16.539   5.0176   18.546   7.5320   14.532   6.6314 4.013773 10.03522 
1 1 1   20   24    0 o   12.365   4.5545   12.365   4.5545  ?   ?       ?      ? 
1 1 1   20   24    1 o   25.315   3.1948   25.315   3.1948  ?   ?       ?      ? 
1 1 1   20   24    2 o   23.882   3.5062   23.882   3.5062  ?   ?       ?      ? 
1 1 1   20   24    3 o   13.733   3.4665   11.668   4.5726   15.799   5.2112 -4.130794 6.932930 
1 1 1   20   24    4 o   38.939   2.1456   38.942   2.6649   38.936   3.3634 0.5855560E-02 4.291118 
1 1 1   20   24    5 o   34.620   2.3213   34.141   2.9366   35.098   3.5960 -0.9571838 4.642684 
1 1 1   20   24    6 o   19.060   3.4223   14.303   5.0034   23.817   4.6707 -9.513947 6.844660 
1 1 1   20   24    7 o   16.444   3.7962   19.586   5.3214   13.302   5.4155 6.284279 7.592466 
1 1 1   20   24    8 o   32.909   2.4306   30.276   2.9474   35.542   3.8657 -5.266329 4.861128 
1 1 1   20   24    9 o   40.140   2.5482   42.233   3.0266   38.047   4.1003 4.186275 5.096338 
1 1 1   20   24   10 o   20.656   3.8911   19.259   4.6279   22.052   6.2565 -2.792973 7.782115 
1 1 1   20   24   11 o   19.427   3.8569   12.118   5.6323   26.735   5.2707 -14.61691 7.713865 
1 1 1   20   24   12 o   22.358   3.7437   13.169   5.8811   31.548   4.6340 -18.37927 7.487405 
1 1 1   20   24   13 o   43.674   3.3849   44.278   4.8393   43.070   4.7340 1.207993 6.769778 
1 1 1   20   24   14 o   25.838   4.1266   16.735   6.4856   34.941   5.1041 -18.20563 8.253127 
1 1 1   20   24   15 o   13.192   4.0538   15.503   6.1942   10.881   5.2311 4.621821 8.107549 
1 1 1   20   24   16 o   23.510   4.6918   28.559   6.0126   18.461   7.2041 10.09824 9.383514 
1 1 1   20   24   17 o   24.953   5.0192   27.186   6.5104   22.721   7.6409 4.465143 10.03840 
1 1 1   20   24   18 o   37.817   4.2815   28.407   6.6333   47.227   5.4151 -18.81994 8.562959 
1 1 1   20   24   19 o   23.401   4.9830   19.782   7.0383   27.021   7.0557 -7.238871 9.965982 
1 1 1   20   24   20 o   29.373   4.5139   19.309   7.1504   39.436   5.5112 -20.12736 9.027774 
1 1 1   20   24   21 o   20.669   5.4568   20.502   7.6228   20.836   7.8101 -0.3343163 10.91353 
1 1 1   20   24   22 o   14.888   4.7024   16.655   7.1180   13.121   6.1468 3.533386 9.404792 
1 1 1   20   24   23 o   15.718   4.8659   15.124   6.6413   16.313   7.1135 -1.188604 9.731853 
1 1 1   20   24   24 o   15.113   4.7707   14.811   6.6658   15.415   6.8269 -0.6031952 9.541440 
1 1 1   20   24   25 o   14.427   4.6628   14.715   6.5830   14.138   6.6054 0.5779009 9.325631 
1 1 1   20   24   26 f   12.814   4.2943   12.955   6.0922   12.673   6.0539 0.2825489 8.588585 
1 1 1   20   25    0 o   10.406   4.4281   10.406   4.4281  ?   ?       ?      ? 
1 1 1   20   25    1 o   30.677   2.9552   30.677   2.9552  ?   ?       ?      ? 
1 1 1   20   25    2 o   12.437   4.6632   12.437   4.6632  ?   ?       ?      ? 
1 1 1   20   25    3 o   14.287   3.6136   12.318   4.7574   16.256   5.4406 -3.938341 7.227229 
1 1 1   20   25    4 o   19.847   3.7220   20.823   4.3153   18.871   6.0656 1.952698 7.443996 
1 1 1   20   25    5 o   29.044   2.5628   29.553   3.2577   28.536   3.9572 1.016911 5.125595 
1 1 1   20   25    6 o   17.517   3.8134   17.046   5.0485   17.988   5.7166 -0.9419975 7.626749 
1 1 1   20   25    7 o   16.081   3.6845   15.612   4.7909   16.550   5.5990 -0.9381962 7.369006 
1 1 1   20   25    8 o   20.619   3.6588   22.680   4.3555   18.558   5.8801 4.122650 7.317511 
1 1 1   20   25    9 o   30.685   3.0240   29.212   3.8901   32.157   4.6310 -2.944986 6.048050 
1 1 1   20   25   10 o   50.896   2.5150   46.372   3.1442   55.419   3.9261 -9.047459 5.029900 
1 1 1   20   25   11 o   60.046   3.1693   61.257   4.4370   58.834   4.5267 2.423042 6.338618 
1 1 1   20   25   12 o   37.797   4.4272   35.706   7.8341   39.888   4.1263 -4.182041 8.854329 
1 1 1   20   25   13 f   58.474   3.1403   64.369   4.4228   52.579   4.4594 11.78999 6.280693 
1 1 1   20   25   14 o   15.896   4.5364   16.446   6.6887   15.345   6.1299 1.100989 9.072714 
1 1 1   20   25   15 o   39.356   3.8640   38.225   5.6848   40.487   5.2349 -2.262024 7.727938 
1 1 1   20   25   16 o   24.564   5.0592   22.526   6.9190   26.603   7.3831 -4.076689 10.11842 
1 1 1   20   25   17 o   17.485   4.8219   14.912   6.2927   20.059   7.3079 -5.147696 9.643885 
1 1 1   20   25   18 o   18.620   4.9764   14.980   6.5264   22.260   7.5142 -7.280190 9.952709 
1 1 1   20   25   19 o   20.839   5.0765   14.654   6.3906   27.025   7.8894 -12.37070 10.15294 
1 1 1   20   25   20 o   18.388   5.2892   16.055   6.8783   20.722   8.0370 -4.666750 10.57847 
1 1 1   20   25   21 o   17.523   5.0259   16.111   6.6887   18.934   7.5032 -2.822660 10.05171 
1 1 1   20   25   22 f   14.509   4.6173   14.852   6.6144   14.166   6.4441 0.6862421 9.234519 
1 1 1   20   25   23 o   24.019   5.5092   17.322   7.2863   30.717   8.2653 -13.39533 11.01839 
1 1 1   20   25   24 o   23.975   5.5586   15.787   7.0068   32.163   8.6313 -16.37642 11.11730 
1 1 1   20   25   25 o   18.242   5.4276   14.823   6.7127   21.661   8.5309 -6.837974 10.85527 
1 1 1   20   26    0 o   12.148   4.7072   12.148   4.7072  ?   ?       ?      ? 
1 1 1   20   26    1 o   18.765   4.6613   18.765   4.6613  ?   ?       ?      ? 
1 1 1   20   26    2 o   14.244   4.9498   14.244   4.9498  ?   ?       ?      ? 
1 1 1   20   26    3 o   15.782   4.9559   15.782   4.9559  ?   ?       ?      ? 
1 1 1   20   26    4 o   34.661   2.3842   33.328   2.9717   35.994   3.7293 -2.665367 4.768479 
1 1 1   20   26    5 o   26.727   2.7611   25.064   3.6395   28.389   4.1530 -3.324362 5.522123 
1 1 1   20   26    6 o   17.090   3.6114   20.335   4.8576   13.845   5.3454 6.490089 7.222886 
1 1 1   20   26    7 o   16.114   3.7996   18.512   5.1048   13.715   5.6292 4.797188 7.599155 
1 1 1   20   26    8 o   21.460   3.5690   17.593   5.1879   25.328   4.9028 -7.734537 7.138066 
1 1 1   20   26    9 o   45.824   2.4802   39.029   3.4643   52.619   3.5502 -13.58982 4.960365 
1 1 1   20   26   10 o   36.610   2.5904   31.424   3.6179   41.795   3.7085 -10.37097 5.180896 
1 1 1   20   26   11 o   50.508   2.4738   53.692   3.0508   47.324   3.8950 6.367870 4.947555 
1 1 1   20   26   12 o   32.008   3.2783   29.792   4.1654   34.225   5.0635 -4.432636 6.556639 
1 1 1   20   26   13 o   39.672   2.6773   40.308   3.0648   39.035   4.3906 1.272228 5.354518 
1 1 1   20   26   14 o   20.180   4.9642   20.486   7.3491   19.875   6.6756 0.6104012 9.928337 
1 1 1   20   26   15 o   20.730   4.7064   17.447   6.8917   24.014   6.4114 -6.567038 9.412806 
1 1 1   20   26   16 o   13.063   4.1896   12.639   5.9190   13.488   5.9311 -0.8491154 8.379292 
1 1 1   20   26   17 o   21.340   5.1859   18.585   7.0870   24.095   7.5730 -5.510414 10.37187 
1 1 1   20   26   18 o   20.726   5.5393   19.026   8.3747   22.426   7.2526 -3.399256 11.07860 
1 1 1   20   26   19 f   21.785   5.2447   17.595   7.0621   25.974   7.7559 -8.378996 10.48937 
1 1 1   20   26   20 o   16.650   4.9110   14.508   6.4028   18.792   7.4481 -4.284164 9.821905 
1 1 1   20   26   21 o   22.128   5.5834   20.148   7.7107   24.108   8.0774 -3.959589 11.16686 
1 1 1   20   26   22 o   19.778   5.0861   14.979   6.6850   24.578   7.6672 -9.599450 10.17228 
1 1 1   20   26   23 o   13.458   4.3717   12.564   5.9072   14.351   6.4462 -1.786643 8.743459 
1 1 1   20   26   24 o   16.822   5.1832   14.647   6.6151   18.997   7.9814 -4.349750 10.36635 
1 1 1   20   27    0 o   15.840   5.0209   15.840   5.0209  ?   ?       ?      ? 
1 1 1   20   27    1 o   17.843   5.3534   17.843   5.3534  ?   ?       ?      ? 
1 1 1   20   27    2 o   19.031   4.7641   19.031   4.7641  ?   ?       ?      ? 
1 1 1   20   27    3 o   26.640   3.5925   26.640   3.5925  ?   ?       ?      ? 
1 1 1   20   27    4 o   17.421   4.9222   17.421   4.9222  ?   ?       ?      ? 
1 1 1   20   27    5 o   19.219   3.9252   13.719   5.1160   24.719   5.9544 -10.99999 7.850391 
1 1 1   20   27    6 o   13.927   3.7471   14.822   5.1763   13.032   5.4194 1.789979 7.494259 
1 1 1   20   27    7 o   20.861   3.6129   23.052   4.5971   18.669   5.5748 4.383711 7.225764 
1 1 1   20   27    8 o   17.222   3.8872   15.492   5.3198   18.953   5.6693 -3.460633 7.774440 
1 1 1   20   27    9 o   20.657   4.2438   18.183   5.7960   23.131   6.2005 -4.948132 8.487590 
1 1 1   20   27   10 o   19.874   3.9319   18.284   5.2775   21.464   5.8300 -3.180210 7.863888 
1 1 1   20   27   11 o   25.408   3.6932   26.507   4.3146   24.310   5.9952 2.196617 7.386311 
1 1 1   20   27   12 o   28.309   3.3100   28.269   3.5111   28.348   5.6121 -0.7842636E-01 6.619902 
1 1 1   20   27   13 o   40.549   3.7644   31.349   5.9407   49.749   4.6249 -18.40087 7.528732 
1 1 1   20   27   14 o   41.042   3.6476   29.459   6.0836   52.625   4.0263 -23.16531 7.295282 
1 1 1   20   27   15 o   23.546   5.1925   23.469   8.3820   23.623   6.1310 -0.1540012 10.38496 
1 1 1   20   27   16 o   15.493   4.5460   16.236   6.6856   14.749   6.1617 1.487170 9.091966 
1 1 1   20   27   17 o   17.181   4.7370   19.919   7.2585   14.443   6.0885 5.475560 9.473971 
1 1 1   20   27   18 o   20.177   4.9153   22.953   7.2999   17.402   6.5844 5.551195 9.830688 
1 1 1   20   27   19 o   20.293   5.2176   17.754   6.8365   22.832   7.8838 -5.078108 10.43513 
1 1 1   20   27   20 o   21.249   5.4626   16.953   7.0974   25.546   8.3057 -8.593569 10.92510 
1 1 1   20   27   21 o   19.686   5.2775   16.611   6.9979   22.760   7.9017 -6.149164 10.55496 
1 1 1   20   27   22 o   16.936   5.1191   15.368   6.7472   18.504   7.7004 -3.135667 10.23821 
1 1 1   20   27   23 o   13.896   4.5438   14.518   6.6207   13.274   6.2250 1.243974 9.087616 
1 1 1   20   28    0 o   15.922   5.8016   15.922   5.8016  ?   ?       ?      ? 
1 1 1   20   28    1 o   15.196   5.1270   15.196   5.1270  ?   ?       ?      ? 
1 1 1   20   28    2 o   18.805   5.0368   18.805   5.0368  ?   ?       ?      ? 
1 1 1   20   28    3 o   12.427   4.8983   12.427   4.8983  ?   ?       ?      ? 
1 1 1   20   28    4 o   11.132   4.7093   11.132   4.7093  ?   ?       ?      ? 
1 1 1   20   28    5 o   15.767   5.2627   15.767   5.2627  ?   ?       ?      ? 
1 1 1   20   28    6 o   36.114   2.6531   35.181   3.2594   37.046   4.1873 -1.864933 5.306274 
1 1 1   20   28    7 o   21.115   3.7238   19.716   5.0139   22.514   5.5071 -2.798494 7.447641 
1 1 1   20   28    8 o   17.686   3.8160   17.383   4.8759   17.989   5.8714 -0.6058769 7.632043 
1 1 1   20   28    9 o   23.870   3.3337   22.690   4.1695   25.049   5.2028 -2.358717 6.667357 
1 1 1   20   28   10 o   38.858   2.6351   35.344   3.0060   42.373   4.3288 -7.028576 5.270182 
1 1 1   20   28   11 o   26.331   3.5346   15.482   5.8036   37.180   4.0363 -21.69747 7.069216 
1 1 1   20   28   12 o   18.514   4.3567   17.267   5.9335   19.760   6.3810 -2.493074 8.713392 
1 1 1   20   28   13 o   22.555   4.4255   20.777   6.1419   24.332   6.3733 -3.554953 8.851071 
1 1 1   20   28   14 o   21.662   4.3882   21.693   6.0826   21.631   6.3267 0.6163025E-01 8.776425 
1 1 1   20   28   15 o   33.039   3.5735   29.032   5.4883   37.047   4.5781 -8.014406 7.147040 
1 1 1   20   28   16 o   13.269   4.0297   11.107   5.2048   15.430   6.1535 -4.322606 8.059455 
1 1 1   20   28   17 o   14.553   4.4762   14.460   6.4714   14.645   6.1859 -0.1851120 8.952312 
1 1 1   20   28   18 o   20.451   4.9861   17.082   7.1550   23.819   6.9462 -6.736919 9.972110 
1 1 1   20   28   19 o   29.899   6.2911   28.547   10.659   31.250   6.6856 -2.703121 12.58222 
1 1 1   20   28   20 o   14.995   4.5717   13.676   6.1455   16.314   6.7701 -2.637359 9.143396 
1 1 1   20   28   21 o   16.246   4.8346   15.617   6.5203   16.875   7.1400 -1.258226 9.669228 
1 1 1   20   28   22 o   15.475   4.8346   15.702   6.7031   15.247   6.9686 0.4548788 9.669213 
1 1 1   20   29    0 o   21.282   5.3974   21.282   5.3974  ?   ?       ?      ? 
1 1 1   20   29    1 o   12.279   4.9212   12.279   4.9212  ?   ?       ?      ? 
1 1 1   20   29    2 o   18.487   5.1430   18.487   5.1430  ?   ?       ?      ? 
1 1 1   20   29    3 o   11.993   5.1408   11.993   5.1408  ?   ?       ?      ? 
1 1 1   20   29    4 o   29.919   3.6052   29.919   3.6052  ?   ?       ?      ? 
1 1 1   20   29    5 o   36.461   3.2170   36.461   3.2170  ?   ?       ?      ? 
1 1 1   20   29    6 o   20.990   4.7436   20.990   4.7436  ?   ?       ?      ? 
1 1 1   20   29    7 o   16.949   3.9205   18.068   5.2118   15.830   5.8582 2.238247 7.841009 
1 1 1   20   29    8 o   20.174   4.3622   20.568   6.6653   19.779   5.6293 0.7888489 8.724347 
1 1 1   20   29    9 o   29.449   3.2835   24.723   5.2521   34.175   3.9423 -9.452271 6.567095 
1 1 1   20   29   10 o   15.913   4.1229   16.363   5.8087   15.462   5.8525 0.9005156 8.245770 
1 1 1   20   29   11 o   13.227   3.8270   15.269   5.7008   11.186   5.1073 4.083021 7.654012 
1 1 1   20   29   12 o   19.020   4.3108   17.765   5.9865   20.276   6.2044 -2.510942 8.621651 
1 1 1   20   29   13 o   21.356   4.0175   17.833   4.8039   24.878   6.4407 -7.044622 8.034942 
1 1 1   20   29   14 o   28.683   4.5459   31.980   6.2471   25.385   6.6055 6.595446 9.091703 
1 1 1   20   29   15 o   20.799   4.0622   16.686   5.2782   24.912   6.1763 -8.225992 8.124428 
1 1 1   20   29   16 o   19.108   4.6737   18.248   6.5321   19.969   6.6861 -1.721386 9.347305 
1 1 1   20   29   17 o   13.551   4.1344   15.296   6.1618   11.806   5.5142 3.490710 8.268842 
1 1 1   20   29   18 o   16.579   4.5970   17.035   6.4891   16.122   6.5131 0.9126835 9.193981 
1 1 1   20   29   19 o   17.004   4.5432   13.394   6.1111   20.615   6.7245 -7.221059 9.086476 
1 1 1   20   29   20 o   16.643   4.6180   12.285   5.7887   21.000   7.1968 -8.714066 9.235996 
1 1 1   20   30    1 o   16.322   5.7077   16.322   5.7077  ?   ?       ?      ? 
1 1 1   20   30    2 o   16.820   5.3944   16.820   5.3944  ?   ?       ?      ? 
1 1 1   20   30    3 o   27.579   4.0067   27.579   4.0067  ?   ?       ?      ? 
1 1 1   20   30    4 o   16.990   4.8044   16.990   4.8044  ?   ?       ?      ? 
1 1 1   20   30    5 o   23.543   5.0487   23.543   5.0487  ?   ?       ?      ? 
1 1 1   20   30    6 o   13.179   5.4872   13.179   5.4872  ?   ?       ?      ? 
1 1 1   20   30    7 o   19.149   5.9627   19.149   5.9627  ?   ?       ?      ? 
1 1 1   20   30    8 o   19.273   3.9058   14.085   5.7500   24.462   5.2876 -10.37750 7.811585 
1 1 1   20   30    9 o   14.878   4.0950   15.486   5.8892   14.271   5.6915 1.215434 8.190019 
1 1 1   20   30   10 o   12.742   3.8022   13.915   5.6017   11.569   5.1427 2.345907 7.604377 
1 1 1   20   30   11 o   14.708   4.4225   12.964   5.3295   16.452   7.0592 -3.487786 8.845085 
1 1 1   20   30   12 o   28.690   3.3957   29.385   3.5178   27.994   5.8093 1.390966 6.791382 
1 1 1   20   30   13 o   36.931   3.1319   32.077   4.5612   41.786   4.2931 -9.709133 6.263842 
1 1 1   20   30   14 o   15.206   3.9564   18.755   5.8390   11.657   5.3402 7.097894 7.912775 
1 1 1   20   30   15 o   14.687   4.1803   12.940   5.5098   16.434   6.2883 -3.494105 8.360659 
1 1 1   20   30   16 o   12.934   3.9128   10.660   4.7328   15.208   6.2323 -4.547893 7.825610 
1 1 1   20   30   17 o   10.634   3.5965   10.953   5.1856   10.315   4.9848 0.6378670 7.192919 
1 1 1   20   30   18 o   13.125   4.0548   14.146   5.9523   12.105   5.5079 2.040606 8.109697 
1 1 1   20   31    5 o   14.235   5.4328   14.235   5.4328  ?   ?       ?      ? 
1 1 1   20   31    6 o   15.283   5.5873   15.283   5.5873  ?   ?       ?      ? 
1 1 1   20   31    7 o   13.628   5.5757   13.628   5.5757  ?   ?       ?      ? 
1 1 1   20   31    8 o   15.490   6.0668   15.490   6.0668  ?   ?       ?      ? 
1 1 1   20   31    9 o   18.113   3.9054   12.708   5.4823   23.519   5.5636 -10.81056 7.810803 
1 1 1   20   31   10 o   18.191   4.6732   18.405   6.8160   17.977   6.3952 0.4277172 9.346415 
1 1 1   20   31   11 o   13.627   3.9353   13.171   5.4968   14.083   5.6330 -0.9118681 7.870565 
1 1 1   20   31   12 o   16.428   3.9243   16.003   5.2747   16.854   5.8120 -0.8509121 7.848696 
1 1 1   20   31   13 o   19.481   4.2852   23.032   5.7501   15.929   6.3552 7.103132 8.570421 
1 1 1   20   31   14 o   13.230   3.7586   14.656   5.2628   11.804   5.3676 2.852206 7.517177 
1 1 1   20   31   15 o   12.812   3.9483   12.840   5.5090   12.784   5.6575 0.5552292E-01 7.896607 
1 1 1   21  -11    0 o   15.907   4.6423   13.683   6.3072   18.131   6.8135 -4.447864 9.284630 
1 1 1   21  -11    1 o   15.971   4.7282   14.964   6.6938   16.978   6.6796 -2.014115 9.456450 
1 1 1   21  -11    2 o   16.511   4.8153   17.413   7.3037   15.609   6.2774 1.804316 9.630692 
1 1 1   21  -11    3 o   14.242   4.1540   11.810   5.0036   16.674   6.6323 -4.864214 8.308045 
1 1 1   21  -11    4 o   14.899   4.5648   14.629   6.6888   15.169   6.2138 -0.5400763 9.129675 
1 1 1   21  -10    0 o   14.455   4.5600   11.626   4.9712   17.284   7.6461 -5.657681 9.120033 
1 1 1   21  -10    1 o   27.779   5.8995   27.093   7.9363   28.464   8.7310 -1.371502 11.79896 
1 1 1   21  -10    2 o   11.418   3.6661   9.6334   4.5184   13.203   5.7744 -3.569332 7.332113 
1 1 1   21  -10    3 o   15.050   4.6119   16.125   7.0304   13.975   5.9710 2.149555 9.223852 
1 1 1   21  -10    4 o   15.751   4.6505   15.061   6.7799   16.442   6.3673 -1.381210 9.301054 
1 1 1   21  -10    5 o   16.374   4.4322   16.461   5.9941   16.288   6.5305 0.1734867 8.864391 
1 1 1   21  -10    6 o   16.039   4.9477   16.073   7.1685   16.004   6.8214 0.6830597E-01 9.895346 
1 1 1   21  -10    7 o   24.446   4.9330   35.076   7.6661   13.817   6.2103 21.25829 9.865905 
1 1 1   21   -9    0 o   13.666   3.9633   12.637   5.1163   14.694   6.0543 -2.056743 7.926612 
1 1 1   21   -9    1 o   28.655   5.5452   28.186   7.6184   29.125   8.0597 -0.9386482 11.09046 
1 1 1   21   -9    2 f   15.705   4.9418   15.208   6.7666   16.201   7.2041 -0.9931850 9.883610 
1 1 1   21   -9    3 o   10.038   3.2963   10.472   4.7012   9.6045   4.6217 0.8669815 6.592589 
1 1 1   21   -9    4 o   29.213   4.9594   31.110   7.6250   27.317   6.3437 3.793142 9.918834 
1 1 1   21   -9    5 o   19.908   5.0933   17.858   7.4855   21.958   6.9091 -4.100124 10.18667 
1 1 1   21   -9    6 o   42.753   3.1381   41.994   4.0177   43.513   4.8216 -1.519478 6.276131 
1 1 1   21   -9    7 o   20.674   4.5333   21.009   5.7099   20.340   7.0427 0.6689529 9.066540 
1 1 1   21   -9    8 o   15.100   4.4287   12.144   5.2576   18.055   7.1281 -5.911083 8.857347 
1 1 1   21   -9    9 o   15.517   4.6343   14.705   5.9973   16.329   7.0669 -1.623358 9.268694 
1 1 1   21   -9   10 o   14.367   4.3856   15.114   6.0008   13.620   6.3971 1.494664 8.771115 
1 1 1   21   -8    0 o   16.799   4.5025   16.282   6.3321   17.315   6.4027 -1.032097 9.004994 
1 1 1   21   -8    1 o   17.003   4.6158   16.172   6.8761   17.833   6.1598 -1.660402 9.231675 
1 1 1   21   -8    2 o   20.717   5.0194   23.779   7.6217   17.655   6.5335 6.123472 10.03872 
1 1 1   21   -8    3 o   21.132   5.6076   20.618   7.7083   21.647   8.1462 -1.028214 11.21513 
1 1 1   21   -8    4 o   45.504   3.9785   46.314   6.2173   44.694   4.9660 1.619423 7.957075 
1 1 1   21   -8    5 o   45.138   4.1784   45.603   6.6978   44.672   4.9975 0.9309692 8.356764 
1 1 1   21   -8    6 o   15.850   4.7725   15.719   7.0174   15.981   6.4703 -0.2617922 9.545083 
1 1 1   21   -8    7 o   20.276   5.4773   22.066   8.2019   18.487   7.2616 3.578604 10.95455 
1 1 1   21   -8    8 o   15.804   4.9871   18.006   7.7745   13.602   6.2482 4.403673 9.974155 
1 1 1   21   -8    9 o   23.938   5.7513   27.734   8.6466   20.143   7.5861 7.591110 11.50269 
1 1 1   21   -8   10 o   19.014   5.4983   19.630   8.1325   18.397   7.4018 1.232954 10.99654 
1 1 1   21   -8   11 o   15.599   4.9871   18.035   7.8365   13.163   6.1703 4.871412 9.974106 
1 1 1   21   -8   12 o   18.646   5.6271   18.857   8.1244   18.435   7.7880 0.4226837 11.25424 
1 1 1   21   -7    0 o   25.264   4.3113   24.916   6.1414   25.612   6.0525 -0.6964855 8.622641 
1 1 1   21   -7    1 o   12.825   3.9969   13.872   5.9739   11.778   5.3115 2.094435 7.993773 
1 1 1   21   -7    2 o   20.181   4.6009   22.525   6.6261   17.837   6.3850 4.687283 9.201754 
1 1 1   21   -7    3 o   27.697   4.6316   29.669   4.0228   25.726   8.3440 3.942793 9.263127 
1 1 1   21   -7    4 o   28.073   4.9109   28.362   7.8054   27.784   5.9618 0.5782223 9.821816 
1 1 1   21   -7    5 o   19.807   5.0205   19.607   7.6336   20.006   6.5229 -0.3988171 10.04090 
1 1 1   21   -7    6 f   21.181   4.1989   25.836   5.0446   16.526   6.7138 9.309425 8.397805 
1 1 1   21   -7    7 o   28.992   5.5817   26.976   8.6319   31.009   7.0790 -4.033331 11.16337 
1 1 1   21   -7    8 o   51.058   4.4589   48.400   7.2498   53.716   5.1932 -5.316681 8.917895 
1 1 1   21   -7    9 o   19.147   5.3789   19.066   7.9636   19.228   7.2328 -0.1624374 10.75786 
1 1 1   21   -7   10 o   15.520   4.9420   15.114   7.0316   15.926   6.9462 -0.8114119 9.883988 
1 1 1   21   -7   11 o   23.825   5.9342   23.342   8.8076   24.308   7.9552 -0.9652653 11.86836 
1 1 1   21   -7   12 o   17.842   5.3492   17.227   7.7040   18.456   7.4233 -1.229456 10.69842 
1 1 1   21   -7   13 o   19.419   5.1165   19.534   6.5537   19.303   7.8591 0.2305775 10.23308 
1 1 1   21   -6    0 o   14.312   3.8788   15.132   5.3281   13.492   5.6384 1.639977 7.757595 
1 1 1   21   -6    1 o   27.949   3.5719   38.523   3.0963   17.376   6.4379 21.14729 7.143775 
1 1 1   21   -6    2 o   17.226   4.7165   16.216   6.4348   18.236   6.8975 -2.020079 9.432988 
1 1 1   21   -6    3 f   24.081   4.7453   19.181   6.8304   28.982   6.5893 -9.800947 9.490674 
1 1 1   21   -6    4 o   36.118   3.2782   37.701   3.6408   34.535   5.4527 3.166363 6.556439 
1 1 1   21   -6    5 o   34.290   4.5369   32.421   7.5525   36.160   5.0292 -3.739075 9.073711 
1 1 1   21   -6    6 o   24.652   5.3322   26.166   8.1862   23.139   6.8348 3.026960 10.66435 
1 1 1   21   -6    7 o   31.719   4.1404   33.314   4.5567   30.124   6.9144 3.189840 8.280890 
1 1 1   21   -6    8 o   15.734   4.9050   17.364   7.5235   14.103   6.2954 3.260892 9.809942 
1 1 1   21   -6    9 o   16.454   5.0736   18.001   7.6761   14.908   6.6366 3.093799 10.14727 
1 1 1   21   -6   10 o   17.569   5.3347   16.365   7.3653   18.773   7.7194 -2.408440 10.66948 
1 1 1   21   -6   11 o   17.272   5.2929   18.305   7.9879   16.238   6.9466 2.067574 10.58589 
1 1 1   21   -6   12 o   13.400   4.2239   13.594   5.7714   13.206   6.1690 0.3880997 8.447776 
1 1 1   21   -6   13 o   14.949   4.4611   15.986   6.2199   13.912   6.3968 2.074299 8.922228 
1 1 1   21   -6   14 o   27.024   5.4948   35.837   7.9775   18.211   7.5584 17.62624 10.98954 
1 1 1   21   -6   15 o   14.231   4.4412   13.078   5.7943   15.384   6.7322 -2.305593 8.882421 
1 1 1   21   -5    0 o   25.688   4.2991   23.957   6.0178   27.420   6.1413 -3.462963 8.598207 
1 1 1   21   -5    1 o   38.083   3.4447   41.346   4.1207   34.821   5.5211 6.525066 6.889333 
1 1 1   21   -5    2 o   67.763   3.2268   67.706   4.7730   67.819   4.3438 -0.1126328 6.453672 
1 1 1   21   -5    3 o   63.292   3.3827   65.333   4.7272   61.251   4.8398 4.082287 6.765359 
1 1 1   21   -5    4 o   67.444   3.5294   70.266   4.6599   64.623   5.3021 5.642776 7.058813 
1 1 1   21   -5    5 o   20.399   4.8296   21.395   6.9734   19.404   6.6836 1.990753 9.659157 
1 1 1   21   -5    6 o   20.263   5.1969   20.147   7.8377   20.379   6.8265 -0.2318401 10.39377 
1 1 1   21   -5    7 o   12.655   3.9439   10.605   4.8225   14.705   6.2420 -4.100138 7.887878 
1 1 1   21   -5    8 o   20.015   4.3026   23.468   5.2865   16.562   6.7898 6.905563 8.605171 
1 1 1   21   -5    9 o   22.823   4.3617   27.959   5.0985   17.688   7.0783 10.27056 8.723354 
1 1 1   21   -5   10 o   29.884   4.2402   41.686   4.2491   18.082   7.3391 23.60407 8.480400 
1 1 1   21   -5   11 o   24.830   4.3752   32.957   5.1313   16.704   7.0880 16.25271 8.750441 
1 1 1   21   -5   12 o   17.456   4.8676   18.134   6.6250   16.779   7.1333 1.355135 9.735269 
1 1 1   21   -5   13 o   14.444   4.7016   14.732   6.8481   14.156   6.4439 0.5758963 9.403199 
1 1 1   21   -5   14 o   31.421   4.8283   47.804   6.7907   15.038   6.8656 32.76543 9.656590 
1 1 1   21   -5   15 o   15.631   4.7386   15.705   6.3864   15.557   7.0022 0.1475945 9.477122 
1 1 1   21   -5   16 o   19.225   5.5872   22.078   8.5303   16.372   7.2182 5.705889 11.17446 
1 1 1   21   -4    0 o   26.778   3.3916   27.783   3.9033   25.773   5.5475 2.009512 6.783103 
1 1 1   21   -4    1 o   37.645   3.1292   39.028   4.5724   36.263   4.2733 2.764168 6.258474 
1 1 1   21   -4    2 o   49.630   2.6329   52.918   3.3553   46.342   4.0584 6.576225 5.265854 
1 1 1   21   -4    3 o   16.667   4.4548   14.323   6.1034   19.012   6.4907 -4.689241 8.909595 
1 1 1   21   -4    4 o   34.092   3.7587   53.442   4.2564   14.742   6.1962 38.69983 7.517325 
1 1 1   21   -4    5 o   55.814   3.2989   59.396   4.0312   52.231   5.2230 7.165260 6.597744 
1 1 1   21   -4    6 o   29.229   4.7734   27.170   6.8754   31.289   6.6235 -4.119331 9.546817 
1 1 1   21   -4    7 o   46.399   3.3389   44.325   4.8155   48.474   4.6266 -4.148457 6.677895 
1 1 1   21   -4    8 o   59.469   3.0677   57.795   4.0024   61.143   4.6501 -3.347820 6.135384 
1 1 1   21   -4    9 o   22.887   4.8152   21.206   6.1429   24.569   7.4168 -3.363237 9.630346 
1 1 1   21   -4   10 o   40.705   3.5797   45.004   3.8175   36.406   6.0566 8.597683 7.159302 
1 1 1   21   -4   11 o   16.314   4.6298   14.597   6.0551   18.031   7.0055 -3.434169 9.259655 
1 1 1   21   -4   12 o   22.090   4.7700   24.720   6.4406   19.460   7.0377 5.259918 9.539943 
1 1 1   21   -4   13 o   13.264   4.4018   12.678   6.1470   13.849   6.3021 -1.171459 8.803526 
1 1 1   21   -4   14 o   30.540   5.8090   32.502   8.4274   28.578   7.9974 3.923584 11.61809 
1 1 1   21   -4   15 o   36.388   5.2210   40.401   4.8531   32.374   9.2456 8.027374 10.44192 
1 1 1   21   -4   16 o   18.491   5.8504   15.008   7.0103   21.975   9.3684 -6.966555 11.70088 
1 1 1   21   -4   17 o   12.817   4.2413   11.385   5.3018   14.250   6.6216 -2.865430 8.482611 
1 1 1   21   -4   18 o   15.544   5.0833   14.794   6.9534   16.295   7.4168 -1.500777 10.16657 
1 1 1   21   -3    0 o   12.489   3.8069   13.489   5.6554   11.490   5.0978 1.998715 7.613838 
1 1 1   21   -3    1 o   34.334   3.0748   33.557   4.4219   35.111   4.2736 -1.554169 6.149540 
1 1 1   21   -3    2 o   24.179   4.2452   27.584   5.6556   20.774   6.3325 6.810438 8.490378 
1 1 1   21   -3    3 o   63.867   3.0224   64.343   4.2832   63.391   4.2653 0.9528961 6.044738 
1 1 1   21   -3    4 o   29.918   3.9563   30.133   5.7035   29.703   5.4844 0.4296055 7.912588 
1 1 1   21   -3    5 o   72.691   2.8713   74.875   3.7307   70.507   4.3658 4.368202 5.742636 
1 1 1   21   -3    6 o   54.552   3.1376   55.496   4.5792   53.607   4.2906 1.888897 6.275167 
1 1 1   21   -3    7 o   21.554   4.8731   21.497   7.0232   21.612   6.7574 -0.1148663 9.746164 
1 1 1   21   -3    8 o   59.940   2.8920   62.340   3.5039   57.540   4.6019 4.799522 5.783992 
1 1 1   21   -3    9 o   19.947   4.5649   18.343   6.0653   21.552   6.8239 -3.208218 9.129800 
1 1 1   21   -3   10 o   21.604   4.6965   17.706   6.2587   25.502   7.0040 -7.795673 9.392921 
1 1 1   21   -3   11 o   40.230   3.3211   43.885   3.9520   36.575   5.3385 7.310120 6.642129 
1 1 1   21   -3   12 o   35.837   3.8651   38.801   4.1469   32.874   6.5238 5.926495 7.730293 
1 1 1   21   -3   13 o   18.242   5.4792   20.755   8.6634   15.729   6.7106 5.025748 10.95842 
1 1 1   21   -3   14 o   26.948   5.7250   29.646   8.3571   24.249   7.8269 5.396801 11.44998 
1 1 1   21   -3   15 o   50.707   3.6398   49.999   4.4127   51.414   5.7898 -1.415550 7.279689 
1 1 1   21   -3   16 o   16.510   5.1768   17.319   7.6266   15.701   7.0023 1.618190 10.35364 
1 1 1   21   -3   17 o   22.090   5.3106   24.384   6.9076   19.795   8.0680 4.588614 10.62110 
1 1 1   21   -3   18 o   13.934   4.6888   13.311   6.4305   14.557   6.8256 -1.246542 9.377690 
1 1 1   21   -3   19 o   14.087   4.6560   12.876   5.7616   15.298   7.3156 -2.422294 9.312053 
1 1 1   21   -2    0 o   34.378   3.0266   38.172   3.9616   30.585   4.5767 7.587364 6.053100 
1 1 1   21   -2    1 o   26.129   3.7525   29.265   4.8139   22.992   5.7576 6.273314 7.504952 
1 1 1   21   -2    2 o   18.849   4.4163   18.286   6.3590   19.413   6.1301 -1.126585 8.832615 
1 1 1   21   -2    3 o   53.335   2.7590   54.260   3.8939   52.409   3.9098 1.850845 5.518087 
1 1 1   21   -2    4 o   59.111   2.9004   60.013   4.2161   58.209   3.9841 1.803631 5.800735 
1 1 1   21   -2    5 o   46.306   2.7045   45.463   3.6339   47.149   4.0064 -1.686005 5.408932 
1 1 1   21   -2    6 o   47.021   2.9819   46.525   4.5312   47.518   3.8775 -0.9934578 5.963742 
1 1 1   21   -2    7 f   53.599   3.2655   58.365   4.5084   48.832   4.7253 9.532642 6.531000 
1 1 1   21   -2    8 o   34.026   3.3130   32.540   4.6353   35.512   4.7347 -2.972618 6.625934 
1 1 1   21   -2    9 o   28.536   4.0911   27.932   5.3117   29.139   6.2236 -1.206381 8.182144 
1 1 1   21   -2   10 o   16.348   4.8059   18.869   7.4093   13.827   6.1227 5.041705 9.611740 
1 1 1   21   -2   11 o   23.587   4.6387   24.404   6.2041   22.771   6.8977 1.632189 9.277388 
1 1 1   21   -2   12 o   18.666   4.8971   18.811   6.2054   18.520   7.5776 0.2912197 9.794169 
1 1 1   21   -2   13 o   20.574   5.1394   27.653   8.1871   13.496   6.2151 14.15692 10.27889 
1 1 1   21   -2   14 o   18.724   5.3802   19.464   7.8713   17.983   7.3367 1.481195 10.76030 
1 1 1   21   -2   15 o   16.594   4.7647   16.002   6.3277   17.186   7.1254 -1.183155 9.529487 
1 1 1   21   -2   16 o   21.707   5.6714   21.413   8.2834   22.001   7.7488 -0.5880432 11.34282 
1 1 1   21   -2   17 o   25.430   5.4569   26.296   6.7039   24.563   8.6122 1.733107 10.91383 
1 1 1   21   -2   18 o   20.323   5.5989   16.946   7.5772   23.699   8.2449 -6.753126 11.19780 
1 1 1   21   -2   19 o   15.325   4.7088   15.927   6.5413   14.724   6.7752 1.203622 9.417629 
1 1 1   21   -2   20 o   26.667   5.7543   27.411   7.0286   25.922   9.1130 1.489248 11.50857 
1 1 1   21   -1    0 o   67.739   2.8793   67.365   4.3227   68.114   3.8047 -0.7486420 5.758615 
1 1 1   21   -1    1 o   95.315   3.3252   97.333   4.9122   93.298   4.4830 4.034492 6.650345 
1 1 1   21   -1    2 o   46.071   2.6771   44.027   4.1103   48.116   3.4313 -4.089264 5.354295 
1 1 1   21   -1    3 o   47.113   2.8468   48.780   3.9655   45.445   4.0855 3.334991 5.693589 
1 1 1   21   -1    4 o   28.831   3.8980   24.797   6.3845   32.865   4.4739 -8.068615 7.795995 
1 1 1   21   -1    5 o   15.069   3.8056   12.600   4.8844   17.538   5.8372 -4.937697 7.611208 
1 1 1   21   -1    6 o   39.647   3.1054   37.590   4.7760   41.705   3.9703 -4.114132 6.210761 
1 1 1   21   -1    7 o   19.606   4.3157   19.709   5.6681   19.503   6.5094 0.2061558 8.631314 
1 1 1   21   -1    8 o   33.152   4.4730   33.477   6.1486   32.827   6.4982 0.6496048 8.946042 
1 1 1   21   -1    9 o   16.418   4.6618   17.408   6.8438   15.428   6.3318 1.979025 9.323576 
1 1 1   21   -1   10 f   19.161   4.8265   21.230   7.0071   17.092   6.6393 4.137978 9.652959 
1 1 1   21   -1   11 o   30.771   4.5058   31.128   6.2815   30.413   6.4616 0.7145290 9.011670 
1 1 1   21   -1   12 o   37.136   3.5812   38.498   4.1620   35.773   5.8292 2.724926 7.162499 
1 1 1   21   -1   13 o   19.391   4.7629   21.929   6.4198   16.852   7.0376 5.076488 9.525874 
1 1 1   21   -1   14 o   28.880   5.5999   30.299   8.1238   27.461   7.7096 2.837725 11.19973 
1 1 1   21   -1   15 o   20.639   5.0303   21.045   6.6299   20.233   7.5669 0.8125324 10.06053 
1 1 1   21   -1   16 o   31.294   5.2551   23.812   8.5684   38.777   6.0866 -14.96496 10.51019 
1 1 1   21   -1   17 o   19.212   4.6215   24.197   6.4637   14.226   6.6070 9.970584 9.242924 
1 1 1   21   -1   18 o   17.022   5.2727   16.383   7.4443   17.662   7.4690 -1.278704 10.54533 
1 1 1   21   -1   19 o   14.279   4.5611   13.896   6.1124   14.661   6.7715 -0.7656698 9.122233 
1 1 1   21   -1   20 o   15.710   4.7182   17.098   6.6941   14.322   6.6511 2.775213 9.436494 
1 1 1   21   -1   21 o   20.034   5.9461   22.368   8.8543   17.701   7.9390 4.666965 11.89226 
1 1 1   21    0    0 o   16.751   3.6365   22.811   5.5105   10.690   4.7467 12.12095 7.273030 
1 1 1   21    0    1 o   22.462   3.8399   23.916   5.6227   21.007   5.2311 2.909031 7.679760 
1 1 1   21    0    2 o   14.703   4.0110   13.761   5.8004   15.645   5.5413 -1.883877 8.021950 
1 1 1   21    0    3 o   51.238   2.8517   54.156   4.2263   48.320   3.8297 5.836075 5.703357 
1 1 1   21    0    4 o   47.202   2.7012   45.217   4.2378   49.187   3.3506 -3.970097 5.402375 
1 1 1   21    0    5 o   31.038   3.8273   27.861   6.2233   34.214   4.4570 -6.353518 7.654683 
1 1 1   21    0    6 o   63.969   2.7743   65.131   3.6031   62.806   4.2195 2.325676 5.548542 
1 1 1   21    0    7 o   54.728   3.1981   57.555   4.4693   51.901   4.5758 5.654324 6.396277 
1 1 1   21    0    8 o   49.055   3.2800   51.068   4.1322   47.042   5.0950 4.025368 6.560039 
1 1 1   21    0    9 o   72.488   3.4844   82.449   4.6549   62.527   5.1862 19.92239 6.968867 
1 1 1   21    0   10 o   45.590   3.1130   46.049   4.4475   45.131   4.3568 0.9185371 6.225938 
1 1 1   21    0   11 o   42.829   3.5594   42.463   5.2043   43.195   4.8574 -0.7314453 7.118897 
1 1 1   21    0   12 o   65.531   3.5374   67.091   4.8237   63.971   5.1754 3.119484 7.074763 
1 1 1   21    0   13 o   17.743   4.8965   14.792   5.9598   20.695   7.7707 -5.903673 9.793036 
1 1 1   21    0   14 o   25.986   5.9828   28.203   8.2562   23.769   8.6609 4.433872 11.96562 
1 1 1   21    0   15 o   29.721   5.6832   35.346   8.1173   24.097   7.9565 11.24910 11.36648 
1 1 1   21    0   16 o   29.751   4.9421   25.645   6.8250   33.858   7.1496 -8.212921 9.884234 
1 1 1   21    0   17 o   36.609   4.4246   37.435   4.8157   35.782   7.4242 1.652359 8.849219 
1 1 1   21    0   18 o   27.438   5.9070   30.615   8.6384   24.262   8.0590 6.353085 11.81395 
1 1 1   21    0   19 f   26.171   5.6431   25.644   6.5314   26.698   9.2043 -1.054096 11.28617 
1 1 1   21    0   20 o   22.720   5.2696   25.896   7.0371   19.543   7.8456 6.353180 10.53915 
1 1 1   21    0   21 o   19.051   5.6353   19.968   8.2824   18.133   7.6440 1.834463 11.27068 
1 1 1   21    0   22 f   25.770   6.4813   21.962   8.6967   29.578   9.6123 -7.615530 12.96258 
1 1 1   21    1    0 o   68.626   2.9412   70.602   4.4746   66.650   3.8186 3.952408 5.882488 
1 1 1   21    1    1 f   68.642   2.8316   68.854   4.3870   68.429   3.5815 0.4245300 5.663269 
1 1 1   21    1    2 o   32.945   3.0591   31.536   4.6444   34.355   3.9827 -2.818853 6.118191 
1 1 1   21    1    3 o   50.137   2.9390   52.730   4.3764   47.544   3.9241 5.186256 5.878028 
1 1 1   21    1    4 o   53.113   2.5672   52.597   2.9233   53.630   4.2210 -1.033127 5.134415 
1 1 1   21    1    5 o   31.364   3.4474   32.743   5.1042   29.984   4.6352 2.759232 6.894799 
1 1 1   21    1    6 o   80.580   3.3645   77.924   5.3071   83.236   4.1370 -5.312317 6.729023 
1 1 1   21    1    7 o   29.125   3.8475   31.082   5.1361   27.167   5.7301 3.915257 7.695016 
1 1 1   21    1    8 o   46.865   2.7582   46.826   3.3420   46.903   4.3887 -0.7710648E-01 5.516303 
1 1 1   21    1    9 o   55.199   3.2232   66.374   3.4070   44.023   5.4725 22.35100 6.446413 
1 1 1   21    1   10 o   82.275   3.6806   81.889   5.3131   82.662   5.0948 -0.7734451 7.361108 
1 1 1   21    1   11 o   49.957   3.1335   46.893   3.9873   53.022   4.8351 -6.128944 6.267074 
1 1 1   21    1   12 o   34.632   4.2699   37.067   5.3713   32.197   6.6391 4.870285 8.539844 
1 1 1   21    1   13 o   48.243   5.3597   50.290   5.0089   46.196   9.4773 4.093838 10.71948 
1 1 1   21    1   14 o   35.777   4.2139   39.544   4.3079   32.011   7.2437 7.533504 8.427894 
1 1 1   21    1   15 o   26.593   5.7537   26.606   8.3206   26.579   7.9492 0.2665329E-01 11.50748 
1 1 1   21    1   16 o   27.300   4.8103   23.976   6.4694   30.624   7.1206 -6.647512 9.620580 
1 1 1   21    1   17 o   16.297   5.0760   15.428   7.0512   17.166   7.3036 -1.738463 10.15195 
1 1 1   21    1   18 o   19.948   5.2021   18.050   6.7803   21.846   7.8914 -3.796156 10.40419 
1 1 1   21    1   19 o   17.746   4.7848   21.503   7.0238   13.989   6.4995 7.514364 9.569623 
1 1 1   21    1   20 o   21.874   5.3117   18.586   6.7670   25.162   8.1894 -6.575644 10.62347 
1 1 1   21    1   21 o   20.016   5.7271   19.766   8.2903   20.265   7.9037 -0.4988651 11.45412 
1 1 1   21    1   22 o   33.442   5.2007   50.528   7.2613   16.357   7.4475 34.17052 10.40150 
1 1 1   21    2    0 o   76.737   2.9721   79.496   4.1636   73.978   4.2423 5.518021 5.944127 
1 1 1   21    2    1 o   28.447   3.4351   30.676   4.8536   26.217   4.8623 4.458939 6.870180 
1 1 1   21    2    2 o   28.656   3.5664   31.189   5.1486   26.124   4.9363 5.065849 7.132705 
1 1 1   21    2    3 o   42.188   2.9118   42.039   4.3567   42.337   3.8644 -0.2978401 5.823555 
1 1 1   21    2    4 o   23.190   4.1406   26.421   5.8638   19.959   5.8476 6.462736 8.281223 
1 1 1   21    2    5 o   93.671   3.6187   96.014   5.8041   91.328   4.3236 4.686134 7.237452 
1 1 1   21    2    6 o  117.810   3.6728  116.173   4.8699  119.447   5.4994 -3.273827 7.345664 
1 1 1   21    2    7 o   28.458   4.0509   24.999   6.4987   31.916   4.8381 -6.916437 8.101880 
1 1 1   21    2    8 o   78.301   3.5620   77.553   5.1639   79.049   4.9075 -1.496986 7.123904 
1 1 1   21    2    9 o   71.010   3.3502   70.542   4.8490   71.479   4.6241 -0.9362259 6.700395 
1 1 1   21    2   10 o   53.811   3.3366   59.798   4.4534   47.824   4.9698 11.97367 6.673185 
1 1 1   21    2   11 o   26.250   4.9058   27.006   7.2751   25.495   6.5835 1.511763 9.811676 
1 1 1   21    2   12 o   46.282   3.0599   48.336   3.7584   44.228   4.8298 4.108105 6.119880 
1 1 1   21    2   13 o   77.059   3.3931   72.873   4.4060   81.245   5.1614 -8.372925 6.786191 
1 1 1   21    2   14 o   56.918   4.2577   57.732   6.7768   56.104   5.1562 1.628059 8.515312 
1 1 1   21    2   15 o   50.037   3.5625   50.040   4.3308   50.034   5.6577 0.5764008E-02 7.124979 
1 1 1   21    2   16 o   23.091   5.1772   22.223   6.8077   23.958   7.8019 -1.734827 10.35442 
1 1 1   21    2   17 o   24.450   5.8130   23.922   8.5163   24.977   7.9145 -1.055622 11.62609 
1 1 1   21    2   18 o   24.398   5.0889   23.854   6.5905   24.942   7.7559 -1.087894 10.17782 
1 1 1   21    2   19 o   16.480   4.8933   13.192   5.9580   19.768   7.7641 -6.576141 9.786694 
1 1 1   21    2   20 o   25.890   6.2799   30.351   8.7126   21.429   9.0465 8.921476 12.55975 
1 1 1   21    2   21 o   28.934   6.4187   29.563   9.1056   28.304   9.0490 1.258989 12.83732 
1 1 1   21    2   22 o   16.641   5.3024   16.147   7.4419   17.135   7.5552 -0.9880543 10.60484 
1 1 1   21    2   23 o   19.455   5.4531   13.719   6.0641   25.191   9.0649 -11.47263 10.90617 
1 1 1   21    3    0 o   49.738   2.6858   51.025   4.0938   48.451   3.4777 2.574272 5.371531 
1 1 1   21    3    1 o  109.327   4.1744  104.953   6.9304  113.701   4.6551 -8.747078 8.348705 
1 1 1   21    3    2 o   99.806   4.1248   98.089   6.8175  101.522   4.6452 -3.433418 8.249578 
1 1 1   21    3    3 o   44.924   2.6765   45.526   3.8936   44.323   3.6734 1.202103 5.352930 
1 1 1   21    3    4 o   70.353   3.2008   73.301   4.6470   67.406   4.4028 5.895180 6.401558 
1 1 1   21    3    5 o  111.640   3.2274  108.577   4.6317  114.703   4.4957 -6.125473 6.454754 
1 1 1   21    3    6 o  123.680   5.5283  139.288   8.0018  108.073   7.6302 31.21474 11.05656 
1 1 1   21    3    7 o   42.645   2.6427   42.560   3.3292   42.730   4.1050 -0.1700439 5.285316 
1 1 1   21    3    8 o   52.576   2.7594   51.029   3.3735   54.123   4.3677 -3.093300 5.518857 
1 1 1   21    3    9 o   18.316   4.4864   18.844   5.9827   17.789   6.6871 1.054213 8.972733 
1 1 1   21    3   10 o   15.173   4.1679   16.056   5.7580   14.290   6.0275 1.765401 8.335825 
1 1 1   21    3   11 o   61.166   3.0393   66.903   3.7687   55.429   4.7694 11.47396 6.078658 
1 1 1   21    3   12 f   58.353   3.4429   54.533   5.2231   62.173   4.4870 -7.640965 6.885784 
1 1 1   21    3   13 o   75.086   3.3765   76.035   4.2239   74.137   5.2690 1.897888 6.753059 
1 1 1   21    3   14 o   38.601   3.5776   37.328   4.6343   39.873   5.4517 -2.545238 7.155263 
1 1 1   21    3   15 o   61.695   3.3941   61.660   4.2589   61.731   5.2859 -0.7085037E-01 6.788187 
1 1 1   21    3   16 o   45.075   4.4864   39.778   7.4116   50.371   5.0574 -10.59356 8.972703 
1 1 1   21    3   17 o   45.980   3.5744   47.022   4.2586   44.937   5.7418 2.085068 7.148703 
1 1 1   21    3   18 o   27.953   4.9820   31.721   5.8002   24.184   8.1018 7.536179 9.963982 
1 1 1   21    3   19 o   19.456   5.3981   15.318   7.1186   23.595   8.1168 -8.277095 10.79619 
1 1 1   21    3   20 o   36.733   5.6012   36.706   8.2372   36.760   7.5923 -0.5335236E-01 11.20243 
1 1 1   21    3   21 o   32.154   5.3848   23.325   7.5631   40.983   7.6671 -17.65821 10.76961 
1 1 1   21    3   22 o   16.970   5.0462   15.873   6.6933   18.067   7.5534 -2.193301 10.09231 
1 1 1   21    3   23 o   24.045   5.1445   29.989   6.4981   18.100   7.9773 11.88816 10.28899 
1 1 1   21    3   24 o   16.707   4.9907   13.804   6.2457   19.610   7.7857 -5.806056 9.981306 
1 1 1   21    4    0 o   52.646   2.6734   55.252   3.9622   50.040   3.5900 5.211929 5.346708 
1 1 1   21    4    1 o   51.013   2.4997   50.630   3.8109   51.395   3.2359 -0.7650185 4.999393 
1 1 1   21    4    2 o   42.515   2.2258   39.153   2.9112   45.877   3.3677 -6.724510 4.451533 
1 1 1   21    4    3 o   35.578   2.9283   35.048   4.2677   36.108   4.0108 -1.060421 5.856653 
1 1 1   21    4    4 o   12.029   3.7536   12.994   5.6530   11.064   4.9398 1.929439 7.507168 
1 1 1   21    4    5 o   38.663   2.2938   35.782   3.0270   41.545   3.4473 -5.763649 4.587688 
1 1 1   21    4    6 o   61.801   3.1413   68.819   4.6784   54.783   4.1933 14.03559 6.282565 
1 1 1   21    4    7 o   56.948   2.8205   55.864   4.3587   58.032   3.5807 -2.168434 5.640935 
1 1 1   21    4    8 f   55.600   2.6403   54.428   3.4886   56.773   3.9640 -2.345005 5.280509 
1 1 1   21    4    9 o   54.673   2.6994   52.040   3.6273   57.305   3.9986 -5.264599 5.398727 
1 1 1   21    4   10 o   41.006   3.0698   40.457   4.0281   41.556   4.6336 -1.099709 6.139673 
1 1 1   21    4   11 o  115.596   5.3472  117.024   7.7160  114.169   7.4051 2.855690 10.69447 
1 1 1   21    4   12 o   61.714   3.1837   66.858   3.6742   56.571   5.2004 10.28668 6.367389 
1 1 1   21    4   13 f   61.686   3.3406   54.855   5.1458   68.516   4.2615 -13.66078 6.681260 
1 1 1   21    4   14 o   30.693   4.3327   39.042   4.4147   22.344   7.4566 16.69749 8.665476 
1 1 1   21    4   15 o   14.666   4.4723   12.967   5.7734   16.365   6.8318 -3.397667 8.944552 
1 1 1   21    4   16 o   19.919   4.8563   15.173   6.2186   24.665   7.4608 -9.492009 9.712562 
1 1 1   21    4   17 o   16.952   4.8915   16.925   6.7645   16.978   7.0674 -0.5344009E-01 9.783010 
1 1 1   21    4   18 o   59.993   3.8956   59.404   6.1389   60.582   4.7975 -1.178070 7.791193 
1 1 1   21    4   19 o   23.294   5.0531   17.074   6.8040   29.515   7.4726 -12.44049 10.10621 
1 1 1   21    4   20 o   49.192   3.6471   45.106   4.9105   53.279   5.3938 -8.172756 7.294274 
1 1 1   21    4   21 o   22.598   5.5087   20.861   7.6290   24.336   7.9487 -3.474998 11.01742 
1 1 1   21    4   22 o   37.208   5.0189   45.910   4.8003   28.506   8.8157 17.40333 10.03787 
1 1 1   21    4   23 o   17.686   5.0093   14.378   6.1991   20.994   7.8705 -6.616151 10.01863 
1 1 1   21    4   24 o   16.495   5.3967   12.229   5.7377   20.762   9.1421 -8.532437 10.79345 
1 1 1   21    4   25 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5    0 o  105.845   3.9317  103.794   6.4273  107.897   4.5304 -4.103317 7.863462 
1 1 1   21    5    1 o   93.245   3.0552   92.063   4.6460   94.427   3.9689 -2.364227 6.110449 
1 1 1   21    5    2 o   57.137   2.5112   54.289   3.9925   59.984   3.0469 -5.694923 5.022353 
1 1 1   21    5    3 o  129.314   4.5675  127.560   7.5185  131.068   5.1883 -3.507797 9.134901 
1 1 1   21    5    4 o   17.118   4.2649   16.688   6.4192   17.548   5.6171 -0.8600960 8.529880 
1 1 1   21    5    5 o   93.886   2.9849   98.248   4.0022   89.525   4.4297 8.723740 5.969890 
1 1 1   21    5    6 o  143.777   5.4670  146.212   9.3339  141.341   5.6948 4.871704 10.93402 
1 1 1   21    5    7 f   28.230   4.2650   28.609   6.6046   27.850   5.3981 0.7593956 8.529917 
1 1 1   21    5    8 o   33.959   3.1218   28.143   4.6550   39.775   4.1610 -11.63246 6.243608 
1 1 1   21    5    9 o   53.139   2.7484   42.333   4.0120   63.945   3.7575 -21.61160 5.496831 
1 1 1   21    5   10 o   64.444   3.3800   63.098   5.0897   65.791   4.4489 -2.692585 6.760041 
1 1 1   21    5   11 o   43.633   2.9786   46.242   3.6390   41.025   4.7164 5.217480 5.957111 
1 1 1   21    5   12 o   38.394   3.3343   36.348   4.3399   40.440   5.0632 -4.092220 6.668632 
1 1 1   21    5   13 o   63.582   3.6323   65.791   5.3574   61.372   4.9063 4.419258 7.264550 
1 1 1   21    5   14 o   42.284   3.4497   44.401   4.2228   40.168   5.4562 4.232914 6.899438 
1 1 1   21    5   15 o   36.427   4.0132   38.355   4.7125   34.498   6.4973 3.857555 8.026342 
1 1 1   21    5   16 o   26.832   5.6402   27.957   8.2073   25.708   7.7387 2.249065 11.28040 
1 1 1   21    5   17 o   16.499   4.7345   17.610   6.6971   15.387   6.6941 2.223134 9.469012 
1 1 1   21    5   18 o   26.571   5.1427   25.938   7.0092   27.205   7.5272 -1.266283 10.28532 
1 1 1   21    5   19 o   20.491   4.8968   22.045   6.8308   18.937   7.0181 3.108290 9.793545 
1 1 1   21    5   20 o   17.357   6.8927   17.357   6.8927  ?   ?       ?      ? 
1 1 1   21    5   21 o   14.638   4.5742   13.687   6.0655   15.589   6.8485 -1.901922 9.148334 
1 1 1   21    5   22 o   30.970   5.2914   26.663   6.8754   35.277   8.0453 -8.614267 10.58289 
1 1 1   21    5   23 o   16.986   4.9227   19.171   7.1500   14.801   6.7684 4.369318 9.845452 
1 1 1   21    5   24 o   19.020   5.4752   19.300   7.4876   18.739   7.9905 0.5616779 10.95048 
1 1 1   21    5   25 o   14.267   4.6384   13.681   6.1168   14.852   6.9744 -1.170842 9.276731 
1 1 1   21    6    0 o  113.001   4.2772  117.358   6.6754  108.644   5.3496 8.714699 8.554440 
1 1 1   21    6    1 o   61.765   2.4704   60.109   3.8019   63.421   3.1555 -3.312458 4.940804 
1 1 1   21    6    2 o   33.754   2.9676   30.283   4.4502   37.225   3.9270 -6.941830 5.935113 
1 1 1   21    6    3 o   55.120   2.6038   57.235   3.9608   53.006   3.3812 4.229053 5.207667 
1 1 1   21    6    4 o   68.799   2.8063   67.459   4.5368   70.139   3.3043 -2.680061 5.612579 
1 1 1   21    6    5 o  160.728   4.5215  159.191   6.9208  162.266   5.8204 -3.074890 9.042941 
1 1 1   21    6    6 o  145.148   5.2430  145.613   8.8984  144.685   5.5475 0.9279327 10.48602 
1 1 1   21    6    7 o   90.506   2.7039   85.615   3.7730   95.398   3.8742 -9.782852 5.407837 
1 1 1   21    6    8 o   74.442   2.8034   76.076   3.7369   72.807   4.1801 3.269409 5.606874 
1 1 1   21    6    9 o   40.053   2.8008   33.490   4.1445   46.616   3.7683 -13.12609 5.601543 
1 1 1   21    6   10 o   61.891   3.2898   61.977   5.0315   61.806   4.2397 0.1705704 6.579602 
1 1 1   21    6   11 o   19.014   4.4640   18.539   5.9992   19.488   6.6122 -0.9489784 8.928098 
1 1 1   21    6   12 f   28.768   4.1519   20.961   6.3949   36.576   5.2968 -15.61517 8.303728 
1 1 1   21    6   13 o   78.616   3.2238   77.845   4.3628   79.386   4.7472 -1.541122 6.447534 
1 1 1   21    6   14 o   52.656   3.6497   53.170   5.6553   52.142   4.6151 1.027699 7.299476 
1 1 1   21    6   15 o   26.893   4.8052   24.664   6.7860   29.123   6.8051 -4.458731 9.610376 
1 1 1   21    6   16 o   44.458   3.4414   42.210   4.5843   46.706   5.1339 -4.496574 6.882783 
1 1 1   21    6   17 o   23.336   4.8571   27.277   6.3893   19.396   7.3172 7.880701 9.714138 
1 1 1   21    6   18 o   45.972   3.7510   44.453   4.8499   47.492   5.7236 -3.038456 7.502033 
1 1 1   21    6   19 f   33.762   5.6507   38.752   7.7199   28.772   8.2538 9.979956 11.30141 
1 1 1   21    6   20 o   54.277   4.2822   55.873   6.3342   52.680   5.7643 3.192856 8.564422 
1 1 1   21    6   21 o   28.555   6.3404   30.423   8.9768   26.688   8.9567 3.735601 12.68087 
1 1 1   21    6   22 o   30.988   6.0038   33.647   8.7107   28.328   8.2647 5.319187 12.00756 
1 1 1   21    6   23 o   16.242   5.0317   15.079   6.5047   17.405   7.6787 -2.325207 10.06348 
1 1 1   21    6   24 o   25.549   5.8211   26.316   7.5899   24.781   8.8280 1.534401 11.64215 
1 1 1   21    6   25 f   14.732   4.9080   13.625   6.2006   15.839   7.6096 -2.213617 9.815984 
1 1 1   21    6   26 o   15.982   7.3655  ?   ?    15.982   7.3655      ?      ? 
1 1 1   21    7    0 o  178.948   6.6168  182.807   8.8150  175.088   9.8704 7.719193 13.23363 
1 1 1   21    7    1 o  102.148   3.6354   99.618   5.6169  104.677   4.6169 -5.059326 7.270819 
1 1 1   21    7    2 o  127.546   5.1862  129.569   8.6167  125.522   5.7741 4.046837 10.37246 
1 1 1   21    7    3 o  163.590   6.6197  162.512   11.056  164.669   7.2830 -2.157700 13.23931 
1 1 1   21    7    4 o   68.080   2.4657   71.492   3.4079   64.667   3.5645 6.825600 4.931454 
1 1 1   21    7    5 o   50.104   2.8195   51.441   4.4183   48.767   3.5038 2.673710 5.639001 
1 1 1   21    7    6 o  121.733   3.3374  119.706   4.8813  123.759   4.5526 -4.053665 6.674767 
1 1 1   21    7    7 o  104.922   2.9935  103.592   4.1476  106.252   4.3176 -2.659409 5.987017 
1 1 1   21    7    8 o   84.018   2.6278   85.331   3.5385   82.705   3.8859 2.625763 5.255619 
1 1 1   21    7    9 o  126.863   3.9031  117.922   5.3419  135.804   5.6922 -17.88271 7.806230 
1 1 1   21    7   10 o   99.753   4.0612   99.728   6.5068   99.778   4.8618 -0.5042267E-01 8.122477 
1 1 1   21    7   11 o   27.656   3.9930   30.957   4.4196   24.354   6.6515 6.602892 7.985926 
1 1 1   21    7   12 o   83.853   3.8336   87.872   5.8291   79.834   4.9807 8.038071 7.667199 
1 1 1   21    7   13 o   21.816   4.9657   20.534   6.2154   23.098   7.7462 -2.563368 9.931471 
1 1 1   21    7   14 o   65.770   3.2425   64.422   4.1050   67.118   5.0205 -2.695999 6.485078 
1 1 1   21    7   15 o   84.614   4.2382   83.989   6.2336   85.240   5.7438 -1.251549 8.476343 
1 1 1   21    7   16 o   33.337   4.4969   19.742   6.9082   46.932   5.7588 -27.19018 8.993732 
1 1 1   21    7   17 o   32.019   4.6010   26.021   6.1197   38.017   6.8721 -11.99561 9.202041 
1 1 1   21    7   18 o   30.056   4.7911   20.148   7.0409   39.965   6.4995 -19.81666 9.582150 
1 1 1   21    7   19 o   38.411   4.0587   33.247   5.3446   43.574   6.1096 -10.32650 8.117381 
1 1 1   21    7   20 o   16.126   4.7972   16.696   6.6251   15.557   6.9397 1.138719 9.594304 
1 1 1   21    7   21 o   20.496   5.3979   15.838   6.6175   25.153   8.5297 -9.315604 10.79572 
1 1 1   21    7   22 o   20.669   5.2241   13.827   6.2206   27.512   8.3947 -13.68498 10.44825 
1 1 1   21    7   23 o   18.845   5.7060   19.193   8.2527   18.497   7.8821 0.6958923 11.41205 
1 1 1   21    7   24 o   28.727   5.6384   30.255   7.1333   27.200   8.7338 3.054890 11.27671 
1 1 1   21    7   25 o   20.675   5.6480   19.626   7.3553   21.724   8.5733 -2.097811 11.29608 
1 1 1   21    7   26 f   17.434   5.2515   18.471   7.4929   16.397   7.3599 2.073851 10.50293 
1 1 1   21    8    0 o  109.179   3.8557  102.762   5.8644  115.597   5.0074 -12.83517 7.711359 
1 1 1   21    8    1 f   61.299   2.2594   63.585   3.0778   59.012   3.3086 4.573509 4.518801 
1 1 1   21    8    2 o   67.612   2.6002   65.528   3.6114   69.696   3.7419 -4.168228 5.200386 
1 1 1   21    8    3 o   99.577   3.1766  106.001   4.6979   93.152   4.2771 12.84922 6.353273 
1 1 1   21    8    4 o   87.363   2.8385   83.366   4.0854   91.359   3.9417 -7.992294 5.676985 
1 1 1   21    8    5 o   62.601   2.4398   63.626   3.0924   61.576   3.7746 2.050575 4.879624 
1 1 1   21    8    6 o  147.300   5.4965  147.064   9.4716  147.536   5.5799 -0.4721375 10.99299 
1 1 1   21    8    7 o   37.550   3.3211   45.276   4.8246   29.824   4.5654 15.45200 6.642275 
1 1 1   21    8    8 o   44.784   2.5982   48.284   3.3766   41.284   3.9498 7.000832 5.196335 
1 1 1   21    8    9 o   47.192   2.4957   47.015   3.3968   47.370   3.6573 -0.3549385 4.991398 
1 1 1   21    8   10 o   39.281   3.6687   19.188   6.2160   59.374   3.8987 -40.18558 7.337492 
1 1 1   21    8   11 o   50.416   2.7945   51.100   3.5259   49.732   4.3364 1.368294 5.588995 
1 1 1   21    8   12 o   76.841   3.7635   78.964   5.6511   74.717   4.9720 4.246407 7.526969 
1 1 1   21    8   13 o   17.033   4.6026   14.247   5.9643   19.819   7.0116 -5.571850 9.205218 
1 1 1   21    8   14 o   46.693   3.1726   45.112   4.1867   48.274   4.7678 -3.162048 6.345124 
1 1 1   21    8   15 o   29.422   4.5231   29.894   5.7297   28.951   7.0005 0.9427433 9.046294 
1 1 1   21    8   16 o   26.420   4.9261   26.217   6.4153   26.622   7.4772 -0.4052353 9.852118 
1 1 1   21    8   17 o   61.600   3.6512   61.931   4.4431   61.268   5.7951 0.6633797 7.302357 
1 1 1   21    8   18 o   36.757   4.5338   38.918   4.9552   34.596   7.5938 4.321724 9.067543 
1 1 1   21    8   19 o   29.081   5.3416   27.660   7.0849   30.501   7.9960 -2.841669 10.68322 
1 1 1   21    8   20 o   51.724   3.6657   49.972   4.9332   53.477   5.4234 -3.505280 7.331464 
1 1 1   21    8   21 o   28.830   4.8812   38.115   5.4495   19.545   8.0999 18.57011 9.762484 
1 1 1   21    8   22 o   28.462   5.5307   28.676   6.9553   28.247   8.6010 0.4288826 11.06137 
1 1 1   21    8   23 o   18.768   5.2434   19.381   7.1974   18.155   7.6271 1.225899 10.48686 
1 1 1   21    8   24 o   33.651   5.1790   16.144   6.8154   51.157   7.7998 -35.01347 10.35792 
1 1 1   21    8   25 o   19.324   5.4426   19.154   7.3533   19.495   8.0260 -0.3416691 10.88521 
1 1 1   21    8   26 o   14.588   4.7675   13.161   6.1605   16.016   7.2776 -2.854939 9.534981 
1 1 1   21    8   27 x  ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9    0 o   43.740   2.2289   46.149   2.7579   41.331   3.5023 4.817890 4.457850 
1 1 1   21    9    1 o   13.462   3.4368   12.808   4.6963   14.116   5.0190 -1.308226 6.873536 
1 1 1   21    9    2 o   27.243   3.4118   25.608   5.5570   28.878   3.9599 -3.269396 6.823538 
1 1 1   21    9    3 o   61.677   2.3592   62.471   3.3403   60.884   3.3325 1.586899 4.718384 
1 1 1   21    9    4 o   24.935   3.1281   26.036   3.5132   23.833   5.1766 2.203163 6.256147 
1 1 1   21    9    5 o   79.873   2.4646   81.312   3.3234   78.434   3.6404 2.878319 4.929281 
1 1 1   21    9    6 o   50.926   2.2694   48.632   3.0227   53.220   3.3858 -4.588051 4.538798 
1 1 1   21    9    7 o   16.144   4.1982   17.384   5.3956   14.903   6.4331 2.481230 8.396305 
1 1 1   21    9    8 o   70.182   2.7526   50.617   4.4885   89.747   3.1876 -39.13078 5.505236 
1 1 1   21    9    9 o   99.728   3.0531   97.360   4.3136  102.096   4.3218 -4.736717 6.106177 
1 1 1   21    9   10 o   41.853   2.7852   40.882   3.8847   42.824   3.9924 -1.942841 5.570473 
1 1 1   21    9   11 o   18.354   4.3038   12.683   5.4381   24.026   6.6723 -11.34309 8.607656 
1 1 1   21    9   12 o   61.229   3.3459   62.804   5.1627   59.654   4.2574 3.149792 6.691727 
1 1 1   21    9   13 o   31.216   3.8891   17.389   6.2584   45.042   4.6187 -27.65336 7.778193 
1 1 1   21    9   14 o   21.065   4.8562   20.858   6.8161   21.273   6.9190 -0.4154987 9.712459 
1 1 1   21    9   15 o   44.388   3.1878   43.363   4.2234   45.412   4.7762 -2.049461 6.375678 
1 1 1   21    9   16 o   46.452   2.7239   42.900   4.3834   50.005   3.2348 -7.105637 5.447753 
1 1 1   21    9   17 o   38.449   3.8995   37.468   5.3597   39.430   5.6654 -1.962685 7.798933 
1 1 1   21    9   18 o   28.245   5.2803   26.178   7.0447   30.313   7.8674 -4.135231 10.56053 
1 1 1   21    9   19 o   16.792   4.9645   15.556   6.4545   18.029   7.5448 -2.472985 9.929023 
1 1 1   21    9   20 o   35.225   4.4603   17.346   7.0020   53.104   5.5271 -35.75798 8.920538 
1 1 1   21    9   21 o   52.373   4.3860   48.704   6.9053   56.042   5.4096 -7.338032 8.771938 
1 1 1   21    9   22 o   18.267   5.2412   17.274   6.9084   19.260   7.8838 -1.985697 10.48238 
1 1 1   21    9   23 o   18.434   5.3302   18.178   7.1417   18.690   7.9147 -0.5119629 10.66047 
1 1 1   21    9   24 o   38.806   5.1026   23.830   7.7486   53.782   6.6411 -29.95166 10.20518 
1 1 1   21    9   25 o   15.749   5.2407   15.512   7.3199   15.986   7.5020 -0.4736061 10.48147 
1 1 1   21    9   26 o   21.277   5.2471   25.274   7.2420   17.279   7.5949 7.995144 10.49425 
1 1 1   21    9   27 o   14.542   4.7574   12.881   6.0516   16.204   7.3422 -3.323038 9.514709 
1 1 1   21   10    0 o  101.409   3.0074   99.637   4.7816  103.180   3.6489 -3.542793 6.014813 
1 1 1   21   10    1 o   39.445   2.2362   36.313   3.2602   42.576   3.0617 -6.262798 4.472477 
1 1 1   21   10    2 o   64.660   2.5667   64.945   3.5884   64.375   3.6710 0.5698624 5.133469 
1 1 1   21   10    3 o   67.730   2.8672   67.039   4.5426   68.421   3.4997 -1.381927 5.734369 
1 1 1   21   10    4 o   55.298   2.3034   60.959   2.8202   49.638   3.6426 11.32131 4.606730 
1 1 1   21   10    5 o   50.971   2.3850   51.686   3.3986   50.255   3.3470 1.431389 4.769938 
1 1 1   21   10    6 o   87.197   3.1240   92.630   3.7852   81.764   4.9709 10.86611 6.248048 
1 1 1   21   10    7 o   53.754   2.8310   37.867   4.5927   69.640   3.3114 -31.77293 5.661976 
1 1 1   21   10    8 o   55.065   2.4090   53.966   3.3832   56.165   3.4303 -2.199116 4.817981 
1 1 1   21   10    9 o   18.964   3.5111   10.662   4.8030   27.266   5.1228 -16.60423 7.022216 
1 1 1   21   10   10 o   57.076   2.7393   56.219   3.8059   57.932   3.9409 -1.713356 5.478619 
1 1 1   21   10   11 o   41.553   3.0106   41.523   4.0595   41.582   4.4468 -0.5927658E-01 6.021138 
1 1 1   21   10   12 o   64.822   4.6131   25.087   8.1228  104.558   4.3754 -79.47000 9.226262 
1 1 1   21   10   13 o   46.653   4.1095   22.570   7.1060   70.736   4.1299 -48.16607 8.218971 
1 1 1   21   10   14 o   29.395   3.9806   17.097   6.2957   41.693   4.8729 -24.59636 7.961243 
1 1 1   21   10   15 o   34.629   4.0794   24.743   6.4746   44.516   4.9644 -19.77370 8.158732 
1 1 1   21   10   16 o   24.446   3.9109   11.680   5.3731   37.213   5.6844 -25.53394 7.821871 
1 1 1   21   10   17 o   46.104   4.0563   14.594   6.4152   77.613   4.9657 -63.01893 8.112505 
1 1 1   21   10   18 o   82.790   3.8227   83.190   4.8135   82.389   5.9398 0.8007355 7.645320 
1 1 1   21   10   19 o   29.176   5.7048   30.163   6.3865   28.189   9.4546 1.974270 11.40950 
1 1 1   21   10   20 o   60.720   3.7181   62.391   4.8388   59.049   5.6465 3.341469 7.436220 
1 1 1   21   10   21 f   18.364   5.2849   16.576   6.7353   20.152   8.1459 -3.576340 10.56976 
1 1 1   21   10   22 o   29.392   4.6250   15.499   6.6240   43.285   6.4565 -27.78578 9.250072 
1 1 1   21   10   23 o   25.360   5.3753   28.330   6.8587   22.390   8.2784 5.939434 10.75053 
1 1 1   21   10   24 o   37.367   4.8701   38.065   5.4199   36.669   8.0929 1.396000 9.740178 
1 1 1   21   10   25 o   17.558   5.2324   17.533   7.1700   17.583   7.6225 -0.4950333E-01 10.46479 
1 1 1   21   10   26 o   20.296   5.5070   15.279   6.6416   25.314   8.7862 -10.03501 11.01404 
1 1 1   21   10   27 o   17.439   5.2327   12.024   5.7415   22.853   8.7498 -10.82926 10.46534 
1 1 1   21   11    0 o   15.031   3.0625   14.779   3.9525   15.283   4.6790 -0.5035238 6.124979 
1 1 1   21   11    1 o   70.403   2.5360   69.630   3.1716   71.175   3.9580 -1.544701 5.071915 
1 1 1   21   11    2 o   24.999   2.6651   23.549   3.5048   26.448   4.0159 -2.898527 5.330225 
1 1 1   21   11    3 o   62.765   2.4766   59.446   3.2419   66.083   3.7448 -6.637203 4.953124 
1 1 1   21   11    4 o   19.011   3.2956   23.422   3.8899   14.600   5.3211 8.821367 6.591295 
1 1 1   21   11    5 o  119.116   3.4461  118.620   4.5306  119.611   5.1939 -0.9902802 6.892259 
1 1 1   21   11    6 o   32.092   2.8755   23.559   4.6353   40.626   3.4043 -17.06703 5.751056 
1 1 1   21   11    7 o   27.540   4.1622   24.997   6.9732   30.083   4.5462 -5.086020 8.324305 
1 1 1   21   11    8 o   45.397   2.4233   38.648   3.4664   52.145   3.3873 -13.49722 4.846643 
1 1 1   21   11    9 o   89.356   2.8141   88.946   3.8184   89.766   4.1347 -0.8199844 5.628150 
1 1 1   21   11   10 o   47.911   2.7207   50.244   3.5745   45.578   4.1027 4.666336 5.441464 
1 1 1   21   11   11 o   65.926   4.3795   27.628   7.9244  104.224   3.7318 -76.59634 8.759098 
1 1 1   21   11   12 o   49.560   3.9247   20.958   6.8985   78.162   3.7451 -57.20396 7.849478 
1 1 1   21   11   13 o   27.352   3.9983   17.258   6.2184   37.446   5.0276 -20.18820 7.996565 
1 1 1   21   11   14 o   27.624   3.9722   15.074   6.0298   40.174   5.1726 -25.09932 7.944441 
1 1 1   21   11   15 o   58.918   4.5387   22.809   7.8634   95.026   4.5348 -72.21703 9.077315 
1 1 1   21   11   16 o  111.139   5.0668  108.285   7.4973  113.994   6.8176 -5.708824 10.13358 
1 1 1   21   11   17 o   51.334   3.5849   47.604   4.7334   55.063   5.3854 -7.459061 7.169882 
1 1 1   21   11   18 o   21.616   5.1527   24.026   7.0485   19.206   7.5179 4.819368 10.30535 
1 1 1   21   11   19 o   60.028   4.4927   35.786   7.6277   84.271   4.7491 -48.48508 8.985310 
1 1 1   21   11   20 o   17.767   5.0374   13.720   6.1692   21.813   7.9650 -8.093753 10.07471 
1 1 1   21   11   21 o   18.148   5.0559   12.841   5.9288   23.455   8.1913 -10.61381 10.11180 
1 1 1   21   11   22 f   23.189   5.5791   23.365   7.5770   23.013   8.1911 0.3522778 11.15817 
1 1 1   21   11   23 o   21.848   6.0802   17.637   7.2011   26.060   9.7991 -8.422697 12.16048 
1 1 1   21   11   24 o   27.590   5.4191   31.399   6.8711   23.780   8.3819 7.619465 10.83825 
1 1 1   21   11   25 o   17.430   5.2512   15.826   6.7493   19.034   8.0467 -3.208621 10.50250 
1 1 1   21   11   26 o   25.983   6.4965   24.633   9.5289   27.334   8.8327 -2.701412 12.99294 
1 1 1   21   11   27 o   21.641   5.6244   24.045   7.7598   19.237   8.1437 4.807465 11.24873 
1 1 1   21   12    0 o   71.911   4.0746   36.460   6.7884  107.362   4.5085 -70.90211 8.149131 
1 1 1   21   12    1 o   42.962   1.7971   41.464   2.6914   44.461   2.3823 -2.997036 3.594257 
1 1 1   21   12    2 f   46.474   2.1795   31.334   3.7984   61.614   2.1385 -30.28055 4.359055 
1 1 1   21   12    3 o   37.629   2.4867   29.153   3.7973   46.105   3.2117 -16.95226 4.973368 
1 1 1   21   12    4 o   13.912   3.6772   13.573   5.0133   14.250   5.3810 -0.6776924 7.354441 
1 1 1   21   12    5 o   65.760   2.3009   64.957   3.0940   66.562   3.4064 -1.605438 4.601765 
1 1 1   21   12    6 o  101.741   3.7379   83.659   4.8248  119.822   5.7105 -36.16358 7.475866 
1 1 1   21   12    7 o   23.479   3.4740   19.059   5.4788   27.898   4.2728 -8.839596 6.947956 
1 1 1   21   12    8 o   38.110   3.3813   18.639   6.1103   57.580   2.8976 -38.94141 6.762557 
1 1 1   21   12    9 o   54.206   3.4614   28.078   6.2073   80.333   3.0650 -52.25553 6.922821 
1 1 1   21   12   10 o   48.875   2.8508   33.820   4.7053   63.929   3.2202 -30.10913 5.701695 
1 1 1   21   12   11 o   21.782   4.2737   15.724   5.8160   27.839   6.2636 -12.11520 8.547439 
1 1 1   21   12   12 o   31.461   3.7676   24.863   5.9467   38.059   4.6279 -13.19576 7.535256 
1 1 1   21   12   13 o   51.250   4.1117   26.642   6.9373   75.857   4.4156 -49.21591 8.223348 
1 1 1   21   12   14 o   26.040   4.0183   14.666   6.0541   37.413   5.2854 -22.74702 8.036650 
1 1 1   21   12   15 o   79.762   3.4453   79.914   4.3012   79.611   5.3834 0.3030090 6.890656 
1 1 1   21   12   16 o   47.463   3.2480   46.049   4.2165   48.877   4.9415 -2.827854 6.495937 
1 1 1   21   12   17 o   28.217   4.6764   28.242   5.8955   28.191   7.2606 0.5116463E-01 9.352712 
1 1 1   21   12   18 o   13.626   4.1962   14.987   6.3942   12.266   5.4357 2.720718 8.392428 
1 1 1   21   12   19 o   66.377   3.8563   73.159   4.3743   59.596   6.3522 13.56304 7.712590 
1 1 1   21   12   20 o   41.929   4.4400   48.990   4.5981   34.867   7.5968 14.12267 8.879946 
1 1 1   21   12   21 o   21.292   5.7292   15.184   6.5416   27.400   9.4076 -12.21564 11.45845 
1 1 1   21   12   22 o   52.075   3.8984   52.223   4.9468   51.926   6.0266 0.2970276 7.796830 
1 1 1   21   12   23 o   18.622   5.4252   16.460   6.9528   20.784   8.3300 -4.323418 10.85038 
1 1 1   21   12   24 o   29.836   6.4474   33.642   9.8769   26.031   8.2899 7.610956 12.89475 
1 1 1   21   12   25 o   21.075   5.6998   21.568   7.8130   20.582   8.3011 0.9860687 11.39956 
1 1 1   21   12   26 o   15.637   4.9621   15.631   6.8927   15.642   7.1401 -0.1169777E-01 9.924224 
1 1 1   21   12   27 f   18.153   5.4958   19.586   7.6867   16.719   7.8569 2.867773 10.99163 
1 1 1   21   12   28 f   18.709   8.0419  ?   ?    18.709   8.0419      ?      ? 
1 1 1   21   13    0 o   64.483   2.6003   73.846   3.2943   55.121   4.0241 18.72482 5.200560 
1 1 1   21   13    1 o   22.482   2.8255   20.856   4.3197   24.107   3.6432 -3.251513 5.650925 
1 1 1   21   13    2 o   37.345   2.2491   30.406   3.3343   44.283   3.0192 -13.87669 4.498133 
1 1 1   21   13    3 o   76.519   4.1495   47.205   5.8087  105.834   5.9273 -58.62969 8.299052 
1 1 1   21   13    4 o   31.950   2.4880   31.071   3.4035   32.830   3.6300 -1.759953 4.976066 
1 1 1   21   13    5 o   30.023   3.1693   16.747   5.5514   43.299   3.0592 -26.55135 6.338553 
1 1 1   21   13    6 o   59.403   2.4954   55.706   3.3321   63.100   3.7156 -7.393993 4.990844 
1 1 1   21   13    7 o   87.581   3.1051   86.361   4.0960   88.800   4.6679 -2.438568 6.210211 
1 1 1   21   13    8 o   57.743   2.4860   58.159   3.4980   57.328   3.5334 0.8307991 4.972013 
1 1 1   21   13    9 o   26.908   3.5454   30.314   4.3588   23.503   5.5928 6.811029 7.090739 
1 1 1   21   13   10 o   67.499   2.7270   66.327   3.6888   68.671   4.0173 -2.344513 5.453949 
1 1 1   21   13   11 o  105.517   3.4976  103.574   4.6565  107.460   5.2202 -3.886185 6.995288 
1 1 1   21   13   12 o   52.012   3.0002   45.921   3.9286   58.103   4.5356 -12.18265 6.000457 
1 1 1   21   13   13 o   41.221   4.0591   21.633   7.0023   60.808   4.1076 -39.17519 8.118141 
1 1 1   21   13   14 o   28.589   3.9666   16.201   6.4396   40.977   4.6334 -24.77628 7.933280 
1 1 1   21   13   15 o   14.841   4.4499   14.481   6.1382   15.200   6.4444 -0.7192087 8.899872 
1 1 1   21   13   16 o   34.902   4.0974   35.349   5.0265   34.455   6.4721 0.8937798 8.194784 
1 1 1   21   13   17 o   23.236   4.7562   16.194   6.6772   30.279   6.7751 -14.08526 9.512462 
1 1 1   21   13   18 o   65.401   3.7589   64.888   4.7030   65.914   5.8650 -1.026314 7.517758 
1 1 1   21   13   19 o   44.454   4.3793   29.044   7.2631   59.863   4.8948 -30.81844 8.758542 
1 1 1   21   13   20 o   56.008   4.6665   51.885   7.7842   60.131   5.1490 -8.245468 9.333050 
1 1 1   21   13   21 f   32.393   4.9733   26.540   7.1112   38.247   6.9544 -11.70667 9.946513 
1 1 1   21   13   22 o   45.558   4.8102   20.001   8.0636   71.114   5.2469 -51.11263 9.620359 
1 1 1   21   13   23 o   45.871   4.2512   38.900   6.2864   52.842   5.7248 -13.94175 8.502440 
1 1 1   21   13   24 o   22.372   5.0544   14.252   6.4510   30.491   7.7827 -16.23933 10.10871 
1 1 1   21   13   25 o   47.363   4.2946   45.250   5.5594   49.475   6.5473 -4.224735 8.589177 
1 1 1   21   13   26 o   15.714   4.9631   14.551   6.6063   16.876   7.4085 -2.325016 9.926159 
1 1 1   21   13   27 o   19.676   5.8398   17.684   7.3504   21.667   9.0767 -3.983067 11.67966 
1 1 1   21   13   28 o   15.684   4.9793   15.353   6.8877   16.015   7.1927 -0.6612864 9.958666 
1 1 1   21   14    0 o   58.487   2.2565   62.660   2.8410   54.315   3.5065 8.345123 4.512968 
1 1 1   21   14    1 o   66.957   2.2171   66.533   3.5606   67.382   2.6428 -0.8482895 4.434240 
1 1 1   21   14    2 o   49.536   2.2586   46.470   3.1243   52.601   3.2626 -6.131680 4.517216 
1 1 1   21   14    3 o   60.517   2.4724   71.451   3.2345   49.583   3.7402 21.86833 4.944847 
1 1 1   21   14    4 o   37.624   3.2444   20.339   5.8143   54.909   2.8809 -34.57074 6.488879 
1 1 1   21   14    5 o   27.651   3.1326   25.412   4.6949   29.890   4.1487 -4.477777 6.265244 
1 1 1   21   14    6 o   74.313   2.5924   83.528   3.3970   65.098   3.9170 18.42959 5.184890 
1 1 1   21   14    7 o  117.073   3.5169  112.042   5.0112  122.104   4.9359 -10.06199 7.033880 
1 1 1   21   14    8 o   36.093   3.2377   28.216   5.3046   43.970   3.7139 -15.75385 6.475485 
1 1 1   21   14    9 o   87.079   3.8682   54.250   6.6447  119.907   3.9622 -65.65746 7.736345 
1 1 1   21   14   10 o   35.806   3.5766   14.661   6.0720   56.952   3.7814 -42.29050 7.153199 
1 1 1   21   14   11 o   53.165   2.7739   53.589   4.0634   52.742   3.7772 0.8468781 5.547873 
1 1 1   21   14   12 o   55.931   2.8969   54.424   4.1161   57.438   4.0773 -3.014179 5.793708 
1 1 1   21   14   13 o   29.564   4.1078   17.928   6.6484   41.199   4.8264 -23.27064 8.215588 
1 1 1   21   14   14 o   26.660   5.4225   26.439   8.0526   26.880   7.2642 -0.4410801 10.84496 
1 1 1   21   14   15 o   35.080   4.0769   32.059   5.8815   38.100   5.6474 -6.040951 8.153853 
1 1 1   21   14   16 o   35.800   4.2904   17.165   6.8749   54.436   5.1348 -37.27048 8.580783 
1 1 1   21   14   17 o   38.882   3.8356   40.019   4.8543   37.744   5.9399 2.275116 7.671128 
1 1 1   21   14   18 o   33.499   4.8764   21.505   7.7292   45.493   5.9480 -23.98789 9.752893 
1 1 1   21   14   19 f   39.466   4.2074   39.138   5.8512   39.794   6.0477 -0.6562996 8.414901 
1 1 1   21   14   20 o   20.514   5.7024   20.785   7.6311   20.243   8.4755 0.5422955 11.40477 
1 1 1   21   14   21 o   24.283   6.4115   28.457   9.9835   20.108   8.0473 8.348625 12.82300 
1 1 1   21   14   22 f   59.304   4.2865   45.707   6.8746   72.900   5.1223 -27.19337 8.573086 
1 1 1   21   14   23 o   42.076   4.2403   44.307   5.6259   39.846   6.3458 4.460819 8.480530 
1 1 1   21   14   24 f   27.369   5.1942   16.699   7.2236   38.038   7.4658 -21.33868 10.38840 
1 1 1   21   14   25 o   23.216   5.6934   21.692   7.6070   24.740   8.4731 -3.047436 11.38685 
1 1 1   21   14   26 f   22.150   5.5723   20.849   7.6349   23.451   8.1184 -2.602068 11.14453 
1 1 1   21   14   27 o   22.980   5.7392   26.458   8.3098   19.502   7.9183 6.955786 11.47836 
1 1 1   21   14   28 f   17.396   5.3651   15.293   6.8971   19.498   8.2199 -4.205594 10.73018 
1 1 1   21   15    0 o   26.493   2.1906   28.389   3.0149   24.597   3.1790 3.792179 4.381296 
1 1 1   21   15    1 o   40.250   3.2238   20.985   5.4492   59.514   3.4464 -38.52886 6.447633 
1 1 1   21   15    2 o   42.772   2.2249   37.436   3.3187   48.109   2.9641 -10.67315 4.449728 
1 1 1   21   15    3 o   57.599   2.3662   61.674   3.0817   53.523   3.5916 8.150749 4.732467 
1 1 1   21   15    4 o   49.327   2.1767   48.708   2.9450   49.946   3.2061 -1.237606 4.353389 
1 1 1   21   15    5 o   44.908   2.3223   41.184   3.2720   48.632   3.2964 -7.447941 4.644548 
1 1 1   21   15    6 o   51.166   2.4219   45.352   3.4882   56.981   3.3606 -11.62893 4.843721 
1 1 1   21   15    7 o   38.542   3.4279   17.077   5.9279   60.008   3.4441 -42.93113 6.855763 
1 1 1   21   15    8 o   30.295   2.9265   9.8934   4.6389   50.697   3.5691 -40.80364 5.852987 
1 1 1   21   15    9 o   77.167   2.6686   76.364   3.8448   77.971   3.7016 -1.607536 5.337114 
1 1 1   21   15   10 o   39.949   3.0140   42.389   4.1912   37.509   4.3324 4.880264 6.027920 
1 1 1   21   15   11 o   16.176   3.8057   9.6179   4.5804   22.733   6.0789 -13.11530 7.611425 
1 1 1   21   15   12 o   50.471   2.8638   54.523   3.7974   46.419   4.2877 8.104004 5.727515 
1 1 1   21   15   13 o   37.904   4.1904   28.152   6.9420   47.657   4.6954 -19.50464 8.380795 
1 1 1   21   15   14 o   36.440   3.5240   37.713   4.7458   35.166   5.2109 2.546638 7.048082 
1 1 1   21   15   15 o   32.865   4.1835   23.739   6.7933   41.992   4.8844 -18.25316 8.366966 
1 1 1   21   15   16 o   33.002   4.2676   43.079   4.9228   22.925   6.9724 20.15357 8.535146 
1 1 1   21   15   17 o   55.238   4.0314   39.893   5.9549   70.583   5.4359 -30.68959 8.062878 
1 1 1   21   15   18 o   87.862   4.0585   90.421   5.1890   85.304   6.2418 5.116425 8.116989 
1 1 1   21   15   19 o   34.308   4.9096   23.873   8.0093   44.743   5.6804 -20.86941 9.819164 
1 1 1   21   15   20 o   52.790   3.8599   52.528   5.3819   53.052   5.5343 -0.5242348 7.719735 
1 1 1   21   15   21 o   30.458   4.9865   22.645   7.8756   38.271   6.1184 -15.62522 9.972971 
1 1 1   21   15   22 o   27.353   5.6737   27.671   7.9999   27.035   8.0478 0.6367474 11.34747 
1 1 1   21   15   23 o   20.051   5.0743   11.900   5.7441   28.201   8.3666 -16.30041 10.14865 
1 1 1   21   15   24 o   22.064   5.7212   22.947   8.0917   21.181   8.0904 1.765347 11.44242 
1 1 1   21   15   25 f   17.257   5.1798   15.809   7.0423   18.704   7.5979 -2.894396 10.35963 
1 1 1   21   15   26 o   14.279   4.6612   14.733   6.7041   13.824   6.4780 0.9091120 9.322483 
1 1 1   21   15   27 o   15.243   4.8282   16.177   6.9441   14.309   6.7101 1.868299 9.656456 
1 1 1   21   15   28 o   14.579   4.7333   13.656   6.3342   15.501   7.0352 -1.845489 9.466542 
1 1 1   21   16    0 o   44.872   2.0350   36.428   3.2795   53.316   2.4102 -16.88792 4.069911 
1 1 1   21   16    1 o   15.644   3.3923   14.117   5.0044   17.171   4.5812 -3.053652 6.784592 
1 1 1   21   16    2 o   28.604   2.9065   20.293   5.0079   36.914   2.9516 -16.62071 5.813002 
1 1 1   21   16    3 o   33.356   3.2638   16.786   5.5098   49.926   3.5003 -33.14069 6.527621 
1 1 1   21   16    4 o   28.988   3.5365   27.558   6.1197   30.419   3.5464 -2.861216 7.073009 
1 1 1   21   16    5 o   72.293   2.3982   74.942   3.1866   69.644   3.5847 5.297729 4.796336 
1 1 1   21   16    6 o   33.020   3.0465   25.531   4.9083   40.510   3.6101 -14.97901 6.093019 
1 1 1   21   16    7 o   19.100   4.4052   17.831   6.9288   20.369   5.4420 -2.537216 8.810407 
1 1 1   21   16    8 o   69.678   2.4185   72.640   3.2117   66.715   3.6168 5.924416 4.836930 
1 1 1   21   16    9 o   17.243   4.0089   12.891   5.4104   21.594   5.9170 -8.702863 8.017711 
1 1 1   21   16   10 f   62.213   2.7998   63.872   3.5602   60.554   4.3221 3.317760 5.599627 
1 1 1   21   16   11 o   22.983   3.7430   14.565   5.9928   31.400   4.4863 -16.83512 7.485989 
1 1 1   21   16   12 o   70.155   2.8199   67.481   3.9527   72.829   4.0230 -5.348244 5.639874 
1 1 1   21   16   13 o   50.104   4.1925   19.669   7.4435   80.539   3.8606 -60.86943 8.385073 
1 1 1   21   16   14 o   80.575   3.3902   78.465   4.8351   82.686   4.7534 -4.221085 6.780308 
1 1 1   21   16   15 o   25.688   4.6080   19.346   7.0179   32.030   5.9736 -12.68332 9.216022 
1 1 1   21   16   16 o   22.739   4.9247   26.534   7.1262   18.943   6.7991 7.590509 9.849397 
1 1 1   21   16   17 f   30.252   4.1716   17.508   6.6523   42.996   5.0357 -25.48721 8.343280 
1 1 1   21   16   18 o   51.321   3.6631   45.225   5.5788   57.417   4.7487 -12.19138 7.326134 
1 1 1   21   16   19 o   24.729   5.2100   27.241   7.6351   22.218   7.0910 5.023064 10.42004 
1 1 1   21   16   20 o   25.443   4.4496   15.955   6.8537   34.932   5.6767 -18.97781 8.899300 
1 1 1   21   16   21 o   20.548   5.2474   20.535   7.4993   20.561   7.3418 -0.2582550E-01 10.49482 
1 1 1   21   16   22 o   14.610   4.6051   12.800   6.0731   16.419   6.9243 -3.618279 9.210229 
1 1 1   21   16   23 o   21.046   5.3191   19.638   7.8605   22.454   7.1682 -2.816366 10.63820 
1 1 1   21   16   24 o   46.629   3.9472   49.477   5.6796   43.780   5.4831 5.697807 7.894451 
1 1 1   21   16   25 o   24.963   4.6666   12.908   6.2037   37.019   6.9730 -24.11107 9.333163 
1 1 1   21   16   26 o   14.684   4.7116   14.123   6.6286   15.245   6.6976 -1.121785 9.423203 
1 1 1   21   16   27 o   15.164   4.8938   15.969   7.1818   14.360   6.6498 1.608564 9.787667 
1 1 1   21   16   28 o   11.682   3.9990   12.107   5.8103   11.258   5.4963 0.8484125 7.998054 
1 1 1   21   17    0 o   73.387   2.2630   73.448   2.4535   73.326   3.8033 0.1224823 4.525983 
1 1 1   21   17    1 o   33.752   2.2052   32.398   3.2020   35.105   3.0330 -2.706757 4.410471 
1 1 1   21   17    2 o   43.766   2.8877   54.249   4.3675   33.283   3.7789 20.96690 5.775412 
1 1 1   21   17    3 o   20.826   3.4226   21.226   4.7151   20.426   4.9624 0.8004856 6.845223 
1 1 1   21   17    4 o   15.355   3.5902   11.910   4.8801   18.800   5.2673 -6.889951 7.180472 
1 1 1   21   17    5 o  106.842   3.2519  107.581   4.1534  106.103   5.0049 1.478882 6.503856 
1 1 1   21   17    6 o   56.048   4.3918   22.729   7.5010   89.366   4.5700 -66.63638 8.783522 
1 1 1   21   17    7 o   43.543   2.5420   42.729   3.7015   44.356   3.4852 -1.626938 5.084003 
1 1 1   21   17    8 o   33.811   3.4672   16.109   6.0951   51.513   3.3070 -35.40437 6.934455 
1 1 1   21   17    9 o   33.894   3.6899   28.585   5.3380   39.203   5.0958 -10.61741 7.379769 
1 1 1   21   17   10 o   37.537   2.8612   41.276   3.8024   33.798   4.2763 7.478214 5.722325 
1 1 1   21   17   11 o   43.870   3.8873   23.458   6.5468   64.283   4.1934 -40.82468 7.774672 
1 1 1   21   17   12 o   72.211   2.8814   68.554   4.1275   75.867   4.0217 -7.313202 5.762875 
1 1 1   21   17   13 o   36.180   3.9453   18.139   6.7425   54.220   4.0990 -36.08087 7.890661 
1 1 1   21   17   14 f   60.649   3.0119   51.145   4.4713   70.152   4.0365 -19.00677 6.023738 
1 1 1   21   17   15 o   21.564   4.8016   19.580   6.8959   23.547   6.6834 -3.967148 9.603236 
1 1 1   21   17   16 f   17.994   4.9492   15.195   6.3536   20.792   7.5902 -5.596930 9.898471 
1 1 1   21   17   17 o   39.118   3.7659   34.910   5.5848   43.325   5.0534 -8.415066 7.531762 
1 1 1   21   17   18 o   18.099   4.8308   19.896   6.9219   16.302   6.7405 3.593777 9.661596 
1 1 1   21   17   19 o   41.087   4.5563   23.250   7.7901   58.924   4.7278 -35.67429 9.112566 
1 1 1   21   17   20 o   17.515   5.0850   19.833   7.7552   15.197   6.5794 4.636068 10.17010 
1 1 1   21   17   21 o   41.624   5.5433   38.070   10.005   45.179   4.7770 -7.108459 11.08655 
1 1 1   21   17   22 f   24.344   4.7538   14.405   6.6386   34.284   6.8061 -19.87946 9.507595 
1 1 1   21   17   23 o   59.565   3.6493   60.759   5.4318   58.370   4.8750 2.389114 7.298623 
1 1 1   21   17   24 o   19.184   5.2451   23.460   8.2333   14.908   6.5005 8.552064 10.49014 
1 1 1   21   17   25 o   21.307   5.4056   16.071   7.2124   26.544   8.0537 -10.47289 10.81110 
1 1 1   21   17   26 o   17.964   5.3346   16.561   7.3136   19.366   7.7680 -2.805305 10.66914 
1 1 1   21   17   27 o   14.409   4.7031   13.051   6.3047   15.767   6.9805 -2.716100 9.406229 
1 1 1   21   17   28 o   19.214   5.4028   15.322   6.9645   23.107   8.2619 -7.784889 10.80568 
1 1 1   21   18    0 o   23.927   1.9819   23.847   2.3376   24.007   3.2012 -0.1600513 3.963779 
1 1 1   21   18    1 o   38.355   1.9876   39.630   2.6983   37.081   2.9190 2.548878 3.975116 
1 1 1   21   18    2 o   70.982   3.2244   51.601   4.9356   90.362   4.1507 -38.76166 6.448885 
1 1 1   21   18    3 o  118.353   3.5897  126.227   4.1504  110.479   5.8581 15.74818 7.179379 
1 1 1   21   18    4 o   67.309   4.9453   28.108   8.8405  106.509   4.4353 -78.40063 9.890673 
1 1 1   21   18    5 o   25.829   3.2636   21.895   5.1884   29.762   3.9605 -7.867062 6.527238 
1 1 1   21   18    6 o   28.472   3.4678   27.842   4.2213   29.101   5.5031 -1.259323 6.935680 
1 1 1   21   18    7 o   48.070   3.7635   20.016   6.8474   76.125   3.1256 -56.10932 7.526989 
1 1 1   21   18    8 f   32.998   3.5390   18.979   6.1167   47.018   3.5615 -28.03913 7.077984 
1 1 1   21   18    9 o   37.208   2.8365   36.226   4.0547   38.190   3.9678 -1.963886 5.673071 
1 1 1   21   18   10 o   23.438   5.3639   23.484   8.0395   23.391   7.1030 0.9312820E-01 10.72781 
1 1 1   21   18   11 o   22.474   3.5776   12.902   5.5436   32.045   4.5238 -19.14317 7.155169 
1 1 1   21   18   12 o   49.873   2.9071   54.808   3.6622   44.937   4.5160 9.870758 5.814265 
1 1 1   21   18   13 o   52.633   2.9926   52.029   4.0162   53.237   4.4376 -1.208633 5.985150 
1 1 1   21   18   14 o   45.168   4.1338   16.591   6.9937   73.744   4.4093 -57.15301 8.267601 
1 1 1   21   18   15 o   26.563   4.5752   20.301   6.8744   32.824   6.0391 -12.52310 9.150304 
1 1 1   21   18   16 o   16.014   4.3869   19.668   6.6458   12.361   5.7283 7.306995 8.773832 
1 1 1   21   18   17 o   28.122   4.0204   13.613   6.1601   42.631   5.1679 -29.01784 8.040766 
1 1 1   21   18   18 o   42.881   4.4169   22.430   7.7719   63.332   4.1993 -40.90173 8.833862 
1 1 1   21   18   19 o   69.507   3.6509   73.097   4.9448   65.916   5.3727 7.181152 7.301811 
1 1 1   21   18   20 o   16.164   4.8000   17.082   7.0385   15.245   6.5285 1.837079 9.600060 
1 1 1   21   18   21 o   16.962   4.9652   18.135   7.2898   15.789   6.7431 2.345553 9.930303 
1 1 1   21   18   22 o   25.282   5.2164   20.128   8.0293   30.435   6.6613 -10.30713 10.43272 
1 1 1   21   18   23 o   53.442   3.6567   55.715   5.2860   51.169   5.0542 4.545311 7.313497 
1 1 1   21   18   24 f   17.649   5.0182   13.124   6.2977   22.173   7.8146 -9.048371 10.03633 
1 1 1   21   18   25 o   25.590   5.6766   23.245   8.4968   27.936   7.5299 -4.690466 11.35323 
1 1 1   21   18   26 o   11.472   3.9801   12.166   5.9315   10.778   5.3087 1.388283 7.960243 
1 1 1   21   18   27 o   16.144   5.1197   18.103   7.8478   14.184   6.5770 3.918267 10.23942 
1 1 1   21   18   28 o   13.673   4.4999   12.742   6.1046   14.603   6.6130 -1.861057 8.999887 
1 1 1   21   19    0 o   67.706   2.3897   68.516   3.1614   66.896   3.5843 1.620338 4.779349 
1 1 1   21   19    1 o   48.533   2.2392   54.980   3.1102   42.085   3.2223 12.89460 4.478428 
1 1 1   21   19    2 o   43.565   2.0528   40.316   2.6835   46.814   3.1072 -6.498360 4.105571 
1 1 1   21   19    3 o   86.173   2.8849   87.298   3.1613   85.047   4.8266 2.250648 5.769778 
1 1 1   21   19    4 o   71.389   2.6727   71.662   3.4942   71.116   4.0453 0.5466156 5.345412 
1 1 1   21   19    5 o   60.684   2.4624   60.105   3.6263   61.263   3.3322 -1.157310 4.924835 
1 1 1   21   19    6 o   40.603   3.6120   18.744   6.4000   62.462   3.3506 -43.71744 7.224054 
1 1 1   21   19    7 f   13.349   3.5620   9.8987   4.6061   16.800   5.4348 -6.901005 7.124099 
1 1 1   21   19    8 o   17.266   3.9723   15.380   5.7052   19.152   5.5288 -3.772184 7.944613 
1 1 1   21   19    9 o   18.420   4.0929   19.916   5.5204   16.925   6.0441 2.991388 8.185721 
1 1 1   21   19   10 o   84.585   4.1262   85.584   6.4585   83.587   5.1371 1.997246 8.252416 
1 1 1   21   19   11 o   50.238   4.1346   21.285   7.3270   79.191   3.8335 -57.90557 8.269281 
1 1 1   21   19   12 o   17.270   4.3567   15.533   6.1016   19.006   6.2203 -3.473493 8.713308 
1 1 1   21   19   13 o   28.099   4.3527   28.010   5.8634   28.189   6.4347 -0.1784191 8.705466 
1 1 1   21   19   14 o   37.136   3.5349   36.737   4.8783   37.535   5.1170 -0.7974319 7.069741 
1 1 1   21   19   15 o   14.766   4.2232   10.758   5.0584   18.774   6.7642 -8.016428 8.446427 
1 1 1   21   19   16 o   20.278   4.7902   22.860   6.5890   17.695   6.9548 5.165524 9.580373 
1 1 1   21   19   17 o   21.149   4.9628   17.716   6.7518   24.581   7.2754 -6.864452 9.925603 
1 1 1   21   19   18 o   54.676   3.5462   52.267   5.0415   57.084   4.9885 -4.816685 7.092358 
1 1 1   21   19   19 o   19.489   5.1529   17.431   6.9340   21.548   7.6241 -4.116308 10.30571 
1 1 1   21   19   20 o   43.339   4.9564   16.374   7.1114   70.305   6.9059 -53.93077 9.912775 
1 1 1   21   19   21 o   21.397   5.0600   15.251   6.9048   27.543   7.3986 -12.29185 10.12008 
1 1 1   21   19   22 o   23.973   5.5560   20.209   7.8534   27.737   7.8612 -7.528215 11.11191 
1 1 1   21   19   23 o   18.094   5.2265   19.992   7.9074   16.197   6.8366 3.794706 10.45303 
1 1 1   21   19   24 o   20.238   5.0094   14.381   6.6340   26.094   7.5078 -11.71335 10.01883 
1 1 1   21   19   25 o   16.534   5.3736   12.830   6.1843   20.238   8.7896 -7.407512 10.74716 
1 1 1   21   19   26 o   17.224   5.1916   16.564   7.3487   17.884   7.3352 -1.320303 10.38310 
1 1 1   21   19   27 o   18.240   5.3073   17.925   7.4736   18.554   7.5376 -0.6286030 10.61468 
1 1 1   21   19   28 o   14.128   4.6568   13.569   6.5000   14.686   6.6704 -1.117444 9.313694 
1 1 1   21   20    0 o   60.615   2.1437   62.945   2.7135   58.286   3.3195 4.658737 4.287442 
1 1 1   21   20    1 f   25.416   2.4260   27.907   3.0352   22.925   3.7855 4.982195 4.852026 
1 1 1   21   20    2 o   21.657   2.8933   25.854   3.2592   17.460   4.7814 8.393816 5.786533 
1 1 1   21   20    3 o   12.026   3.2335   9.7577   4.1226   14.294   4.9825 -4.536674 6.466928 
1 1 1   21   20    4 o   27.148   2.8063   24.891   3.1953   29.405   4.6142 -4.513380 5.612535 
1 1 1   21   20    5 o   38.080   3.2304   23.727   5.5178   52.432   3.3610 -28.70549 6.460865 
1 1 1   21   20    6 f   54.554   3.2515   37.835   5.3495   71.273   3.6976 -33.43789 6.503079 
1 1 1   21   20    7 o   57.090   2.5781   48.427   3.9736   65.753   3.2859 -17.32598 5.156154 
1 1 1   21   20    8 o   43.561   2.7574   40.466   4.1036   46.655   3.6841 -6.189510 5.514723 
1 1 1   21   20    9 o   18.723   4.2582   15.847   5.8988   21.598   6.1427 -5.751008 8.516344 
1 1 1   21   20   10 o   72.214   2.7854   74.475   3.6729   69.953   4.1886 4.522285 5.570889 
1 1 1   21   20   11 o   84.217   3.1306   90.267   3.6819   78.167   5.0642 12.09988 6.261185 
1 1 1   21   20   12 o   24.969   4.2596   19.944   6.4652   29.994   5.5477 -10.04984 8.519128 
1 1 1   21   20   13 o   32.095   3.9311   18.101   6.4410   46.089   4.5086 -27.98857 7.862140 
1 1 1   21   20   14 o   18.946   4.4680   13.693   5.8707   24.199   6.7369 -10.50608 8.935913 
1 1 1   21   20   15 o   14.621   4.3275   11.979   5.4709   17.262   6.7066 -5.283073 8.655050 
1 1 1   21   20   16 o   24.640   4.7366   21.384   6.7504   27.896   6.6463 -6.512222 9.473173 
1 1 1   21   20   17 o   18.975   4.8756   17.669   6.7208   20.281   7.0653 -2.612617 9.751272 
1 1 1   21   20   18 o   21.996   5.6305   25.943   8.8937   18.048   6.9075 7.894495 11.26105 
1 1 1   21   20   19 o   16.628   4.7663   14.667   6.3372   18.589   7.1211 -3.921822 9.532578 
1 1 1   21   20   20 o   18.697   5.0870   18.072   7.1173   19.322   7.2700 -1.249773 10.17395 
1 1 1   21   20   21 o   26.984   6.1475   20.060   7.7590   33.908   9.5376 -13.84750 12.29508 
1 1 1   21   20   22 o   21.443   5.6253   20.740   8.1419   22.147   7.7644 -1.407782 11.25062 
1 1 1   21   20   23 o   31.120   5.4775   37.257   7.6252   24.982   7.8657 12.27522 10.95505 
1 1 1   21   20   24 o   15.120   4.8164   14.378   6.6492   15.862   6.9697 -1.484439 9.632731 
1 1 1   21   20   25 o   17.522   5.2530   13.943   6.5683   21.101   8.1996 -7.158118 10.50600 
1 1 1   21   20   26 o   16.424   5.3242   17.308   7.5506   15.539   7.5084 1.768581 10.64835 
1 1 1   21   20   27 o   21.168   5.8223   24.582   8.7428   17.755   7.6915 6.826740 11.64456 
1 1 1   21   21    0 o   45.535   1.9387   46.844   2.3515   44.226   3.0829 2.617363 3.877383 
1 1 1   21   21    1 o   30.083   2.0634   29.488   2.7584   30.679   3.0695 -1.191822 4.126812 
1 1 1   21   21    2 o   55.971   2.2118   50.464   2.8285   61.477   3.4012 -11.01284 4.423644 
1 1 1   21   21    3 o   21.754   2.9235   21.196   4.0286   22.311   4.2377 -1.114531 5.847030 
1 1 1   21   21    4 o   22.882   3.0546   15.900   5.0154   29.865   3.4882 -13.96513 6.109171 
1 1 1   21   21    5 o   88.891   3.4384   91.073   5.5068   86.708   4.1190 4.365181 6.876837 
1 1 1   21   21    6 o   45.472   3.3407   29.861   5.8965   61.083   3.1423 -31.22154 6.681498 
1 1 1   21   21    7 o   38.953   3.5438   23.499   6.2606   54.408   3.3224 -30.90934 7.087572 
1 1 1   21   21    8 o   17.040   3.9826   13.616   5.6555   20.464   5.6087 -6.847868 7.965111 
1 1 1   21   21    9 o   29.923   3.7889   18.119   6.6644   41.726   3.6068 -23.60671 7.577760 
1 1 1   21   21   10 o   28.818   4.0025   25.294   6.2394   32.342   5.0149 -7.047630 8.004965 
1 1 1   21   21   11 o   24.316   4.2103   20.466   6.3038   28.166   5.5830 -7.699892 8.420676 
1 1 1   21   21   12 o   64.855   3.1458   62.113   4.5542   67.596   4.3408 -5.482857 6.291543 
1 1 1   21   21   13 o   12.052   3.8405   11.081   5.1900   13.023   5.6623 -1.942445 7.680946 
1 1 1   21   21   14 o   47.566   3.4007   55.444   3.7137   39.688   5.6981 15.75549 6.801445 
1 1 1   21   21   15 o   15.142   4.3722   13.525   5.7551   16.758   6.5836 -3.233567 8.744426 
1 1 1   21   21   16 o   28.776   5.5639   31.483   8.7481   26.069   6.8774 5.413971 11.12781 
1 1 1   21   21   17 o   15.761   4.6908   14.360   6.2757   17.163   6.9735 -2.802878 9.381598 
1 1 1   21   21   18 o   14.400   4.4454   12.358   5.6904   16.442   6.8313 -4.084489 8.890862 
1 1 1   21   21   19 o   18.463   4.7769   14.544   6.2905   22.383   7.1907 -7.838519 9.553900 
1 1 1   21   21   20 o   19.625   4.7843   14.309   6.2370   24.941   7.2566 -10.63190 9.568600 
1 1 1   21   21   21 o   54.530   3.6696   48.353   5.2081   60.706   5.1711 -12.35345 7.339274 
1 1 1   21   21   22 o   17.225   5.0115   20.283   7.7545   14.166   6.3505 6.117466 10.02302 
1 1 1   21   21   23 o   21.572   5.4945   19.581   7.7886   23.563   7.7522 -3.981260 10.98904 
1 1 1   21   21   24 o   20.071   5.6444   20.589   8.0031   19.554   7.9617 1.034616 11.28880 
1 1 1   21   21   25 o   15.436   4.8773   14.099   6.6195   16.773   7.1649 -2.673679 9.754696 
1 1 1   21   21   26 o   19.834   5.2926   13.377   6.3132   26.290   8.4964 -12.91318 10.58518 
1 1 1   21   21   27 o   16.496   5.2034   14.972   7.0554   18.019   7.6499 -3.046493 10.40673 
1 1 1   21   22    0 o   36.515   2.8488   36.515   2.8488  ?   ?       ?      ? 
1 1 1   21   22    1 o   23.429   2.6561   19.883   4.0375   26.974   3.4523 -7.090977 5.312197 
1 1 1   21   22    2 o   17.097   3.6622   16.338   4.6146   17.856   5.6880 -1.518543 7.324461 
1 1 1   21   22    3 f   48.188   2.2330   42.234   3.0697   54.142   3.2438 -11.90806 4.465993 
1 1 1   21   22    4 o   48.719   2.2935   41.055   3.2804   56.383   3.2061 -15.32766 4.586951 
1 1 1   21   22    5 o   59.697   2.5066   61.579   3.7062   57.815   3.3760 3.764595 5.013277 
1 1 1   21   22    6 o   17.704   3.8032   12.580   4.8691   22.827   5.8437 -10.24719 7.606361 
1 1 1   21   22    7 o   16.826   4.5897   21.682   7.6867   11.971   5.0177 9.711471 9.179477 
1 1 1   21   22    8 o   31.306   4.2596   28.351   7.6654   34.260   3.7173 -5.909065 8.519215 
1 1 1   21   22    9 o   13.921   4.1888   15.005   6.2846   12.837   5.5399 2.167575 8.377701 
1 1 1   21   22   10 o   25.618   4.5865   23.129   6.8531   28.108   6.0975 -4.979160 9.173055 
1 1 1   21   22   11 o   43.383   4.5175   37.634   7.8171   49.132   4.5303 -11.49741 9.034973 
1 1 1   21   22   12 o   24.911   5.4807   30.390   8.3467   19.431   7.1052 10.95965 10.96138 
1 1 1   21   22   13 o   29.775   5.1580   26.414   8.7779   33.136   5.4191 -6.721695 10.31593 
1 1 1   21   22   14 o   17.888   4.6258   16.518   6.4814   19.258   6.6018 -2.740910 9.251576 
1 1 1   21   22   15 o   16.013   4.4800   16.609   6.3801   15.417   6.2909 1.192402 8.959918 
1 1 1   21   22   16 o   31.089   4.0488   14.864   6.4016   47.314   4.9588 -32.45000 8.097545 
1 1 1   21   22   17 o   20.569   4.7551   14.436   6.2435   26.703   7.1738 -12.26673 9.510252 
1 1 1   21   22   18 o   19.143   4.9100   16.450   6.6788   21.836   7.1991 -5.385597 9.820046 
1 1 1   21   22   19 o   37.707   4.5860   21.587   7.6647   53.828   5.0375 -32.24119 9.171925 
1 1 1   21   22   20 o   38.105   4.6781   26.768   7.8185   49.443   5.1390 -22.67571 9.356249 
1 1 1   21   22   21 o   24.266   6.0675   20.685   7.2715   27.847   9.7151 -7.161545 12.13502 
1 1 1   21   22   22 o   32.110   5.1236   34.489   6.8148   29.730   7.6528 4.758545 10.24726 
1 1 1   21   22   23 o   27.049   5.4577   26.955   7.7864   27.143   7.6496 -0.1884346 10.91532 
1 1 1   21   22   24 o   17.712   5.3110   18.676   7.7782   16.748   7.2338 1.928101 10.62206 
1 1 1   21   22   25 o   21.544   5.6110   17.062   7.4227   26.026   8.4164 -8.963957 11.22196 
1 1 1   21   22   26 o   21.161   5.6741   17.777   7.6873   24.544   8.3478 -6.766653 11.34818 
1 1 1   21   23    0 o   45.639   2.5946   45.639   2.5946  ?   ?       ?      ? 
1 1 1   21   23    1 o   25.107   3.1784   25.107   3.1784  ?   ?       ?      ? 
1 1 1   21   23    2 o   55.332   2.4772   56.359   3.6192   54.305   3.3833 2.053471 4.954334 
1 1 1   21   23    3 o   70.014   2.7204   70.066   3.4427   69.962   4.2131 0.1037216 5.440782 
1 1 1   21   23    4 o   43.388   2.2297   44.798   2.8191   41.977   3.4552 2.821156 4.459394 
1 1 1   21   23    5 o   54.320   2.1924   57.178   2.6465   51.463   3.4961 5.714821 4.384849 
1 1 1   21   23    6 o   43.838   2.2733   42.235   2.7957   45.441   3.5854 -3.205730 4.546555 
1 1 1   21   23    7 o   39.260   2.3844   38.193   3.0665   40.328   3.6523 -2.134487 4.768899 
1 1 1   21   23    8 o   38.003   2.2664   32.988   3.0625   43.017   3.3419 -10.02850 4.532865 
1 1 1   21   23    9 o   14.933   4.2764   15.832   6.4119   14.033   5.6601 1.799585 8.552747 
1 1 1   21   23   10 o   34.534   3.7895   21.247   6.7094   47.821   3.5251 -26.57441 7.579077 
1 1 1   21   23   11 o   28.181   3.9677   16.237   6.5431   40.125   4.4896 -23.88838 7.935304 
1 1 1   21   23   12 o   14.167   4.3207   13.257   5.8477   15.077   6.3624 -1.819728 8.641482 
1 1 1   21   23   13 o   31.735   4.0719   16.931   6.7395   46.539   4.5720 -29.60855 8.143894 
1 1 1   21   23   14 o   21.277   4.3963   11.729   5.4218   30.825   6.9220 -19.09579 8.792567 
1 1 1   21   23   15 o   20.067   4.6431   14.295   6.1292   25.839   6.9760 -11.54369 9.286146 
1 1 1   21   23   16 o   20.247   4.8537   16.215   6.4178   24.280   7.2831 -8.064665 9.707356 
1 1 1   21   23   17 o   20.005   4.6820   15.022   6.4571   24.989   6.7817 -9.966738 9.364025 
1 1 1   21   23   18 o   13.266   4.4500   10.898   5.2215   15.634   7.2073 -4.735824 8.899919 
1 1 1   21   23   19 o   27.222   4.6330   19.041   7.1544   35.402   5.8884 -16.36103 9.265993 
1 1 1   21   23   20 o   18.984   4.8989   15.328   6.6256   22.640   7.2179 -7.312780 9.797780 
1 1 1   21   23   21 o   36.297   4.6938   30.218   7.5329   42.376   5.6021 -12.15763 9.387616 
1 1 1   21   23   22 o   22.584   5.3214   17.899   7.3126   27.269   7.7329 -9.369791 10.64286 
1 1 1   21   23   23 o   37.156   4.9812   39.661   6.0211   34.651   7.9369 5.009846 9.962329 
1 1 1   21   23   24 o   15.089   4.8584   13.428   6.2813   16.751   7.4136 -3.322301 9.716788 
1 1 1   21   23   25 o   16.662   5.1290   18.568   7.6097   14.756   6.8788 3.812021 10.25797 
1 1 1   21   23   26 o   24.852   6.7671   25.936   10.484   23.767   8.5591 2.168964 13.53421 
1 1 1   21   24    0 o   20.376   4.2292   20.376   4.2292  ?   ?       ?      ? 
1 1 1   21   24    1 o   32.802   2.8057   32.802   2.8057  ?   ?       ?      ? 
1 1 1   21   24    2 o   44.596   2.2188   43.196   2.8368   45.997   3.4125 -2.800621 4.437614 
1 1 1   21   24    3 o   28.641   2.5060   25.877   3.4073   31.404   3.6756 -5.527285 5.011992 
1 1 1   21   24    4 o   31.291   2.6423   30.315   3.2545   32.267   4.1635 -1.951954 5.284589 
1 1 1   21   24    5 o   12.426   3.5062   13.651   4.9885   11.201   4.9282 2.449790 7.012317 
1 1 1   21   24    6 o   42.397   2.2692   45.084   2.6944   39.710   3.6519 5.373875 4.538321 
1 1 1   21   24    7 o   33.515   2.3030   31.081   2.9109   35.949   3.5697 -4.868044 4.606065 
1 1 1   21   24    8 o   22.249   3.4660   24.947   4.0398   19.550   5.6331 5.396601 6.931901 
1 1 1   21   24    9 o   44.182   2.5552   43.642   2.9558   44.722   4.1690 -1.079906 5.110457 
1 1 1   21   24   10 o   31.027   3.9212   30.757   6.6880   31.297   4.0957 -0.5407810 7.842456 
1 1 1   21   24   11 o   51.900   3.3903   40.020   5.6193   63.780   3.7946 -23.75984 6.780550 
1 1 1   21   24   12 o   40.392   4.0322   24.942   6.8030   55.841   4.3303 -30.89832 8.064301 
1 1 1   21   24   13 o   18.586   4.1475   10.533   5.0382   26.639   6.5896 -16.10635 8.295004 
1 1 1   21   24   14 o   14.911   4.4472   14.647   6.1880   15.175   6.3889 -0.5280056 8.894379 
1 1 1   21   24   15 o   22.200   4.8725   15.562   6.5322   28.838   7.2316 -13.27652 9.745033 
1 1 1   21   24   16 o   31.231   4.3718   18.131   6.9423   44.330   5.3154 -26.19934 8.743511 
1 1 1   21   24   17 o   15.863   4.7290   13.888   6.1233   17.837   7.2082 -3.948761 9.457990 
1 1 1   21   24   18 o   16.419   4.5677   13.039   5.9858   19.800   6.9012 -6.760908 9.135451 
1 1 1   21   24   19 o   17.397   4.7537   13.796   6.1418   20.999   7.2573 -7.202495 9.507364 
1 1 1   21   24   20 o   14.430   6.3763  ?   ?    14.430   6.3763      ?      ? 
1 1 1   21   24   21 o   17.618   4.9735   14.260   6.4073   20.976   7.6083 -6.715227 9.946906 
1 1 1   21   24   22 o   18.938   4.9086   14.516   6.4145   23.360   7.4318 -8.844493 9.817230 
1 1 1   21   24   23 o   15.175   4.7983   13.066   6.2029   17.285   7.3226 -4.219522 9.596667 
1 1 1   21   24   24 o   20.216   5.4787   17.696   7.3415   22.737   8.1345 -5.041075 10.95749 
1 1 1   21   24   25 o   13.812   4.5649   14.266   6.6056   13.357   6.3022 0.9084339 9.129730 
1 1 1   21   25    0 o   14.567   4.8953   14.567   4.8953  ?   ?       ?      ? 
1 1 1   21   25    1 o   16.199   5.2071   16.199   5.2071  ?   ?       ?      ? 
1 1 1   21   25    2 o   11.404   4.6281   11.404   4.6281  ?   ?       ?      ? 
1 1 1   21   25    3 o   11.899   3.4644   10.922   4.5345   12.877   5.2388 -1.955508 6.928716 
1 1 1   21   25    4 o   21.710   3.3403   22.256   4.3806   21.164   5.0439 1.092083 6.680642 
1 1 1   21   25    5 o   38.805   2.5584   33.360   3.1960   44.249   3.9959 -10.88915 5.116815 
1 1 1   21   25    6 o   17.505   3.7632   19.114   4.7911   15.896   5.8044 3.218125 7.526369 
1 1 1   21   25    7 o   35.283   2.6140   36.070   3.0630   34.496   4.2367 1.574135 5.228000 
1 1 1   21   25    8 o   41.601   2.7172   46.470   2.6727   36.732   4.7317 9.738552 5.434374 
1 1 1   21   25    9 o   41.420   2.4463   41.210   3.0377   41.630   3.8353 -0.4192238 4.892566 
1 1 1   21   25   10 o   49.057   2.4948   50.501   2.9700   47.613   4.0095 2.888126 4.989690 
1 1 1   21   25   11 o   25.426   4.4306   19.717   7.3218   31.134   4.9912 -11.41771 8.861185 
1 1 1   21   25   12 o   18.335   4.6683   18.041   7.0142   18.628   6.1622 -0.5868607 9.336623 
1 1 1   21   25   13 o   12.005   3.9128   13.248   6.0200   10.762   5.0000 2.486241 7.825644 
1 1 1   21   25   14 o   12.687   4.0399   14.289   6.1016   11.086   5.2965 3.203283 8.079796 
1 1 1   21   25   15 f   17.104   4.7726   15.284   6.1956   18.923   7.2612 -3.639184 9.545140 
1 1 1   21   25   16 f   16.289   4.7679   15.352   6.2770   17.227   7.1784 -1.874847 9.535733 
1 1 1   21   25   17 o   25.742   4.6017   17.726   6.8788   33.758   6.1144 -16.03154 9.203449 
1 1 1   21   25   18 o   29.009   4.4475   15.594   6.4710   42.425   6.1029 -26.83088 8.894942 
1 1 1   21   25   19 o   21.824   5.1822   15.108   6.6301   28.540   7.9663 -13.43238 10.36437 
1 1 1   21   25   20 o   15.229   4.7811   13.073   6.0123   17.385   7.4355 -4.311728 9.562181 
1 1 1   21   25   21 o   23.187   4.9500   16.185   6.8660   30.189   7.1322 -14.00349 9.900026 
1 1 1   21   25   22 o   18.156   5.2007   17.195   7.0505   19.117   7.6471 -1.921825 10.40133 
1 1 1   21   25   23 o   19.770   5.4037   15.718   6.8544   23.822   8.3557 -8.104436 10.80746 
1 1 1   21   25   24 o   14.188   4.6283   15.353   6.8017   13.023   6.2786 2.330626 9.256513 
1 1 1   21   26    0 o   16.132   5.1324   16.132   5.1324  ?   ?       ?      ? 
1 1 1   21   26    1 o   48.142   2.8028   48.142   2.8028  ?   ?       ?      ? 
1 1 1   21   26    2 o   45.928   2.6620   45.928   2.6620  ?   ?       ?      ? 
1 1 1   21   26    3 o   29.950   3.3029   29.950   3.3029  ?   ?       ?      ? 
1 1 1   21   26    4 o   14.715   3.4362   17.965   4.8671   11.464   4.8520 6.501296 6.872485 
1 1 1   21   26    5 o   19.809   3.6782   20.182   4.7730   19.437   5.5979 0.7444782 7.356433 
1 1 1   21   26    6 o   21.412   4.1152   21.475   5.1339   21.350   6.4328 0.1245213 8.230315 
1 1 1   21   26    7 o   19.212   3.8458   19.106   4.8944   19.318   5.9333 -0.2115345 7.691540 
1 1 1   21   26    8 o   10.857   3.4481   8.7998   4.0507   12.915   5.5811 -4.114966 6.896103 
1 1 1   21   26    9 o   26.154   3.4898   25.095   4.6511   27.213   5.2041 -2.117916 6.979658 
1 1 1   21   26   10 o   39.115   2.6149   35.179   3.3843   43.051   3.9870 -7.871506 5.229700 
1 1 1   21   26   11 o   23.304   3.7162   18.797   5.1124   27.811   5.3948 -9.013807 7.432392 
1 1 1   21   26   12 o   11.915   3.6924   11.759   5.1280   12.072   5.3139 -0.3129053 7.384709 
1 1 1   21   26   13 o   14.367   4.2920   13.465   6.0523   15.269   6.0871 -1.804262 8.583929 
1 1 1   21   26   14 o   24.705   4.5444   18.007   7.0533   31.403   5.7320 -13.39645 9.088716 
1 1 1   21   26   15 o   22.974   5.5368   21.794   9.0720   24.154   6.3501 -2.359442 11.07359 
1 1 1   21   26   16 o   22.166   5.0887   23.064   6.9704   21.268   7.4156 1.795845 10.17735 
1 1 1   21   26   17 o   24.432   4.9269   21.574   7.0299   27.290   6.9049 -5.716133 9.853813 
1 1 1   21   26   18 o   16.065   4.8488   17.071   6.8701   15.058   6.8444 2.012896 9.697637 
1 1 1   21   26   19 o   24.409   5.4497   23.669   6.8559   25.148   8.4732 -1.479473 10.89948 
1 1 1   21   26   20 o   18.512   5.1771   15.823   6.6478   21.201   7.9383 -5.378192 10.35423 
1 1 1   21   26   21 o   26.642   5.3236   19.002   7.3446   34.282   7.7084 -15.28026 10.64722 
1 1 1   21   26   22 o   23.369   5.5169   21.871   7.6924   24.868   7.9101 -2.996981 11.03373 
1 1 1   21   26   23 o   19.561   5.6945   18.094   7.6277   21.028   8.4573 -2.934504 11.38895 
1 1 1   21   26   24 o   13.714   4.5058   14.933   6.7555   12.495   5.9644 2.437972 9.011691 
1 1 1   21   27    0 o   15.509   5.1477   15.509   5.1477  ?   ?       ?      ? 
1 1 1   21   27    1 o   12.921   4.9627   12.921   4.9627  ?   ?       ?      ? 
1 1 1   21   27    2 o   19.506   4.7312   19.506   4.7312  ?   ?       ?      ? 
1 1 1   21   27    3 o   12.666   4.9185   12.666   4.9185  ?   ?       ?      ? 
1 1 1   21   27    4 o   31.174   3.6510   31.174   3.6510  ?   ?       ?      ? 
1 1 1   21   27    5 o   39.295   2.3809   40.728   2.8032   37.862   3.8492 2.865845 4.761754 
1 1 1   21   27    6 o   40.467   2.3429   39.380   3.0232   41.553   3.5802 -2.172813 4.685861 
1 1 1   21   27    7 f   31.835   2.8103   32.456   3.3469   31.214   4.5153 1.242668 5.620511 
1 1 1   21   27    8 o   19.672   3.9374   16.423   5.2760   22.921   5.8460 -6.497816 7.874799 
1 1 1   21   27    9 o   14.741   3.9416   12.156   5.0243   17.326   6.0747 -5.170041 7.883266 
1 1 1   21   27   10 o   33.609   2.8381   29.488   3.8928   37.730   4.1312 -8.241812 5.676296 
1 1 1   21   27   11 o   42.387   2.8840   48.077   3.2922   36.697   4.7361 11.38062 5.767906 
1 1 1   21   27   12 o   24.421   4.2963   23.517   6.0251   25.325   6.1263 -1.808582 8.592644 
1 1 1   21   27   13 o   31.177   3.7330   32.943   4.8911   29.411   5.6407 3.531942 7.465972 
1 1 1   21   27   14 o   29.371   4.4087   26.794   7.2824   31.948   4.9713 -5.153950 8.817477 
1 1 1   21   27   15 o   16.860   4.6220   19.074   6.9520   14.646   6.0928 4.428022 9.244074 
1 1 1   21   27   16 o   37.289   3.8089   37.665   5.7504   36.912   4.9964 0.7534447 7.617809 
1 1 1   21   27   17 o   30.966   4.5395   25.858   7.3415   36.074   5.3413 -10.21610 9.078963 
1 1 1   21   27   18 o   19.125   5.2537   18.249   6.8751   20.001   7.9461 -1.751595 10.50744 
1 1 1   21   27   19 o   16.065   4.7835   13.253   6.0412   18.876   7.4185 -5.622953 9.567091 
1 1 1   21   27   20 o   16.513   4.9264   17.523   7.1332   15.503   6.7968 2.020695 9.852892 
1 1 1   21   27   21 o   17.142   5.0743   18.448   7.2573   15.836   7.0941 2.611706 10.14857 
1 1 1   21   27   22 o   15.446   4.7584   11.465   5.5172   19.428   7.7543 -7.962822 9.516751 
1 1 1   21   28    0 o   9.9507   4.5243   9.9507   4.5243  ?   ?       ?      ? 
1 1 1   21   28    1 o   14.539   5.3433   14.539   5.3433  ?   ?       ?      ? 
1 1 1   21   28    2 o   12.600   4.9566   12.600   4.9566  ?   ?       ?      ? 
1 1 1   21   28    3 o   18.230   5.1070   18.230   5.1070  ?   ?       ?      ? 
1 1 1   21   28    4 o   14.496   5.1489   14.496   5.1489  ?   ?       ?      ? 
1 1 1   21   28    5 f   11.886   4.8744   11.886   4.8744  ?   ?       ?      ? 
1 1 1   21   28    6 o   16.768   3.9153   15.390   5.2394   18.147   5.8196 -2.756868 7.830624 
1 1 1   21   28    7 o   11.592   3.5546   10.851   4.7361   12.333   5.3020 -1.481766 7.109287 
1 1 1   21   28    8 o   16.328   4.1395   16.443   5.8043   16.212   5.9037 0.2313538 8.279096 
1 1 1   21   28    9 o   14.979   3.7755   17.467   5.3111   12.490   5.3675 4.976747 7.551029 
1 1 1   21   28   10 o   22.874   3.7524   25.511   4.2248   20.238   6.2027 5.273232 7.504839 
1 1 1   21   28   11 o   27.822   3.1743   28.177   3.5332   27.467   5.2746 0.7096767 6.348652 
1 1 1   21   28   12 o   20.890   4.3259   17.224   6.1860   24.557   6.0487 -7.333014 8.651789 
1 1 1   21   28   13 o   24.756   4.3015   25.088   6.0100   24.423   6.1557 0.6654472 8.603055 
1 1 1   21   28   14 o   43.489   2.7007   39.435   3.4985   47.542   4.1152 -8.107166 5.401336 
1 1 1   21   28   15 o   20.830   4.5808   18.118   6.5045   23.541   6.4518 -5.422745 9.161510 
1 1 1   21   28   16 o   19.282   4.7327   15.522   6.6928   23.042   6.6932 -7.520436 9.465329 
1 1 1   21   28   17 o   13.369   4.2620   13.015   6.0593   13.723   5.9953 -0.7079210 8.523976 
1 1 1   21   28   18 o   22.218   5.8466   21.355   9.1815   23.080   7.2409 -1.725479 11.69320 
1 1 1   21   28   19 o   21.017   5.0037   22.019   7.2257   20.015   6.9237 2.003225 10.00742 
1 1 1   21   28   20 f   13.410   4.3732   12.875   5.9890   13.945   6.3742 -1.069983 8.746323 
1 1 1   21   28   21 o   18.886   5.1590   20.937   7.2172   16.834   7.3737 4.102800 10.31793 
1 1 1   21   29    0 o   23.799   4.9112   23.799   4.9112  ?   ?       ?      ? 
1 1 1   21   29    1 o   12.462   5.1889   12.462   5.1889  ?   ?       ?      ? 
1 1 1   21   29    2 o   17.650   5.5582   17.650   5.5582  ?   ?       ?      ? 
1 1 1   21   29    3 o   17.623   5.1934   17.623   5.1934  ?   ?       ?      ? 
1 1 1   21   29    4 o   24.838   4.9251   24.838   4.9251  ?   ?       ?      ? 
1 1 1   21   29    5 o   13.510   5.1535   13.510   5.1535  ?   ?       ?      ? 
1 1 1   21   29    6 o   13.253   3.7612   12.961   5.0575   13.544   5.5685 -0.5826588 7.522373 
1 1 1   21   29    7 o   15.876   3.8452   13.818   5.2525   17.933   5.6172 -4.115328 7.690391 
1 1 1   21   29    8 o   16.234   3.8763   12.348   5.0978   20.120   5.8407 -7.772369 7.752501 
1 1 1   21   29    9 o   17.194   3.8238   11.254   5.0384   23.133   5.7533 -11.87917 7.647595 
1 1 1   21   29   10 o   24.913   3.9684   22.371   5.5167   27.454   5.7060 -5.082922 7.936756 
1 1 1   21   29   11 o   21.810   4.2068   18.296   5.8786   25.323   6.0192 -7.027056 8.413587 
1 1 1   21   29   12 o   22.921   5.3947   18.160   6.3090   27.683   8.7526 -9.523252 10.78943 
1 1 1   21   29   13 o   12.514   3.7747   10.575   4.5767   14.453   6.0039 -3.877865 7.549388 
1 1 1   21   29   14 o   14.505   4.2283   15.037   6.0257   13.974   5.9333 1.063554 8.456517 
1 1 1   21   29   15 o   13.324   3.8533   12.167   4.8499   14.480   5.9892 -2.313787 7.706669 
1 1 1   21   29   16 o   19.942   4.6832   21.437   6.4343   18.447   6.8065 2.990252 9.366355 
1 1 1   21   29   17 o   17.765   4.6083   19.829   6.6443   15.701   6.3875 4.128193 9.216658 
1 1 1   21   29   18 o   14.470   4.4925   14.286   6.4024   14.653   6.3039 -0.3664818 8.985035 
1 1 1   21   29   19 o   16.359   4.8957   16.601   7.1697   16.117   6.6685 0.4841232 9.791449 
1 1 1   21   30    2 o   13.774   5.4462   13.774   5.4462  ?   ?       ?      ? 
1 1 1   21   30    3 o   16.102   5.6139   16.102   5.6139  ?   ?       ?      ? 
1 1 1   21   30    4 o   10.471   4.6578   10.471   4.6578  ?   ?       ?      ? 
1 1 1   21   30    5 o   10.372   4.6325   10.372   4.6325  ?   ?       ?      ? 
1 1 1   21   30    6 o   15.871   5.9356   15.871   5.9356  ?   ?       ?      ? 
1 1 1   21   30    7 o   16.663   4.1507   17.612   5.8776   15.714   5.8623 1.897840 8.301347 
1 1 1   21   30    8 o   18.083   4.3149   19.176   6.0096   16.990   6.1933 2.186039 8.629737 
1 1 1   21   30    9 o   14.350   3.9758   17.184   6.0635   11.515   5.1441 5.668546 7.951576 
1 1 1   21   30   10 o   12.307   3.7613   12.325   5.2928   12.289   5.3457 0.3591061E-01 7.522617 
1 1 1   21   30   11 o   18.040   4.8760   13.578   5.5602   22.503   8.0116 -8.925463 9.752046 
1 1 1   21   30   12 o   16.307   4.1347   18.976   5.7846   13.639   5.9095 5.336522 8.269422 
1 1 1   21   30   13 o   16.587   4.3527   14.066   5.6756   19.108   6.6009 -5.042186 8.705431 
1 1 1   21   30   14 o   20.844   4.6113   20.998   6.4052   20.691   6.6356 0.3077164 9.222668 
1 1 1   21   30   15 o   14.486   4.4271   16.201   6.8186   12.771   5.6482 3.429939 8.854113 
1 1 1   21   30   16 o   17.712   4.3083   22.355   6.4190   13.069   5.7481 9.286543 8.616547 
1 1 1   21   30   17 o   16.752   5.1005   14.679   6.0745   18.825   8.1953 -4.146458 10.20108 
1 1 1   21   31    7 o   15.508   6.4963   15.508   6.4963  ?   ?       ?      ? 
1 1 1   21   31    8 o   18.950   4.1481   18.928   6.0009   18.973   5.7285 -0.4561996E-01 8.296174 
1 1 1   21   31    9 o   16.831   4.1856   16.508   5.8740   17.154   5.9643 -0.6457367 8.371127 
1 1 1   21   31   10 o   12.080   3.7459   11.083   5.0264   13.078   5.5554 -1.995596 7.491838 
1 1 1   21   31   11 o   10.837   3.4829   11.322   5.0575   10.352   4.7899 0.9701452 6.965760 
1 1 1   21   31   12 o   19.081   4.0032   19.545   4.9397   18.616   6.3010 0.9286785 8.006432 
1 1 1   22  -10    0 o   17.267   4.7542   17.745   7.1469   16.788   6.2714 0.9568081 9.508350 
1 1 1   22  -10    1 o   14.536   4.0594   15.623   5.5429   13.449   5.9323 2.173653 8.118828 
1 1 1   22  -10    2 o   17.263   4.7831   14.230   6.4882   20.296   7.0295 -6.066161 9.566106 
1 1 1   22  -10    3 o   17.288   4.4161   18.498   5.8959   16.077   6.5761 2.421003 8.832173 
1 1 1   22   -9    0 o   19.180   5.3943   17.833   7.1164   20.527   8.1086 -2.694595 10.78858 
1 1 1   22   -9    1 o   27.724   4.9498   26.716   7.6221   28.732   6.3172 -2.015739 9.899635 
1 1 1   22   -9    2 o   13.270   4.2611   14.424   6.5308   12.116   5.4751 2.307529 8.522241 
1 1 1   22   -9    3 o   12.393   4.1211   14.102   6.4815   10.683   5.0915 3.418209 8.242185 
1 1 1   22   -9    4 o   18.978   5.1301   18.441   7.5500   19.516   6.9476 -1.074875 10.26019 
1 1 1   22   -9    5 o   30.579   4.0045   31.914   4.3835   29.245   6.7028 2.668566 8.008931 
1 1 1   22   -9    6 o   18.500   4.9706   15.494   6.9955   21.505   7.0634 -6.011038 9.941259 
1 1 1   22   -8    0 f   18.342   5.2071   17.979   7.0987   18.705   7.6200 -0.7262554 10.41425 
1 1 1   22   -8    1 o   15.580   4.8761   14.602   6.4919   16.558   7.2774 -1.956389 9.752215 
1 1 1   22   -8    2 o   18.035   5.3202   15.658   6.8269   20.412   8.1616 -4.753989 10.64037 
1 1 1   22   -8    3 o   17.344   4.8529   17.127   7.1949   17.562   6.5143 -0.4340668 9.705801 
1 1 1   22   -8    4 o   10.385   3.4262   10.071   4.6124   10.699   5.0678 -0.6283627 6.852471 
1 1 1   22   -8    5 o   16.818   4.8503   16.590   7.1745   17.046   6.5291 -0.4561119 9.700640 
1 1 1   22   -8    6 o   17.678   4.9835   14.832   6.7658   20.525   7.3187 -5.693322 9.966966 
1 1 1   22   -8    7 o   14.421   4.3619   11.645   5.2067   17.198   6.9997 -5.552973 8.723788 
1 1 1   22   -8    8 o   13.748   4.3272   12.801   5.6124   14.696   6.5879 -1.894868 8.654424 
1 1 1   22   -8    9 o   17.123   4.9601   15.251   6.0861   18.994   7.8340 -3.743309 9.920281 
1 1 1   22   -7    0 o   22.439   4.3448   23.065   4.9189   21.813   7.1634 1.251467 8.689672 
1 1 1   22   -7    1 o   19.897   5.2633   21.949   7.3148   17.846   7.5698 4.102871 10.52655 
1 1 1   22   -7    2 o   17.879   5.2253   15.579   6.7593   20.178   7.9704 -4.598614 10.45067 
1 1 1   22   -7    3 o   27.585   4.9831   27.233   7.8694   27.937   6.1152 -0.7044830 9.966103 
1 1 1   22   -7    4 o   19.727   5.0676   19.023   7.5560   20.431   6.7548 -1.407272 10.13513 
1 1 1   22   -7    5 o   35.176   3.5518   34.124   4.0520   36.227   5.8345 -2.103325 7.103546 
1 1 1   22   -7    6 o   16.379   4.9251   16.789   7.2945   15.968   6.6196 0.8205786 9.850279 
1 1 1   22   -7    7 o   18.889   5.1440   16.848   7.4196   20.929   7.1270 -4.081638 10.28805 
1 1 1   22   -7    8 o   24.785   5.6076   19.424   8.0356   30.145   7.8238 -10.72084 11.21527 
1 1 1   22   -7    9 o   20.791   5.4265   18.788   7.9516   22.794   7.3864 -4.006754 10.85297 
1 1 1   22   -7   10 o   16.173   5.0999   17.041   7.6128   15.305   6.7882 1.736259 10.19977 
1 1 1   22   -7   11 f   17.834   5.1973   14.645   6.9142   21.023   7.7616 -6.377650 10.39462 
1 1 1   22   -6    0 o   62.789   3.2742   60.754   4.6118   64.824   4.6489 -4.069881 6.548303 
1 1 1   22   -6    1 o   16.613   4.4721   17.735   6.4472   15.490   6.1993 2.245258 8.944141 
1 1 1   22   -6    2 o   13.676   4.0084   12.232   5.0802   15.120   6.2017 -2.888188 8.016759 
1 1 1   22   -6    3 o   29.967   4.7096   30.234   7.2892   29.699   5.9658 0.5346375 9.419296 
1 1 1   22   -6    4 o   26.771   5.3038   27.504   7.7271   26.038   7.2674 1.466412 10.60767 
1 1 1   22   -6    5 o   20.696   5.1049   17.175   7.3377   24.216   7.0990 -7.040749 10.20973 
1 1 1   22   -6    6 o   17.118   4.6089   14.353   5.7408   19.883   7.2118 -5.529644 9.217737 
1 1 1   22   -6    7 o   16.337   4.9407   16.665   7.3323   16.008   6.6243 0.6573067 9.881494 
1 1 1   22   -6    8 o   44.049   4.4631   46.033   6.9652   42.066   5.5823 3.966938 8.926149 
1 1 1   22   -6    9 o   46.147   5.1152   45.277   8.2548   47.018   6.0432 -1.741318 10.23044 
1 1 1   22   -6   10 o   28.985   5.8284   30.910   8.7176   27.059   7.7384 3.851460 11.65676 
1 1 1   22   -6   11 o   43.911   5.3738   44.183   8.3919   43.639   6.7146 0.5439453 10.74756 
1 1 1   22   -6   12 o   25.250   5.1375   23.595   7.0826   26.906   7.4438 -3.310463 10.27494 
1 1 1   22   -6   13 o   16.530   4.8138   17.081   6.7701   15.979   6.8452 1.101950 9.627614 
1 1 1   22   -5    0 o   32.704   3.4416   31.902   4.8414   33.505   4.8927 -1.602953 6.883149 
1 1 1   22   -5    1 o   46.224   3.2633   47.650   4.4618   44.797   4.7633 2.853050 6.526628 
1 1 1   22   -5    2 o   25.399   4.3389   22.354   6.5191   28.443   5.7277 -6.088945 8.677843 
1 1 1   22   -5    3 o   22.751   4.7944   22.847   6.7188   22.655   6.8414 0.1914234 9.588872 
1 1 1   22   -5    4 o   14.982   4.1886   14.661   5.5177   15.303   6.3034 -0.6426554 8.377254 
1 1 1   22   -5    5 o   27.759   5.3047   30.635   7.9683   24.884   7.0047 5.751057 10.60941 
1 1 1   22   -5    6 o   24.488   5.4276   24.420   8.1066   24.556   7.2193 -0.1351719 10.85515 
1 1 1   22   -5    7 o   28.166   4.2166   27.761   5.2782   28.570   6.5773 -0.8083897 8.433289 
1 1 1   22   -5    8 o   15.371   4.3859   15.485   5.8959   15.257   6.4947 0.2286444 8.771738 
1 1 1   22   -5    9 o   17.097   5.1560   18.734   7.8925   15.459   6.6366 3.274965 10.31194 
1 1 1   22   -5   10 o   14.347   4.7388   15.772   7.2929   12.922   6.0529 2.850392 9.477559 
1 1 1   22   -5   11 o   15.592   4.5372   14.364   6.0358   16.821   6.7761 -2.457549 9.074429 
1 1 1   22   -5   12 o   17.973   4.9562   14.274   6.1316   21.673   7.7884 -7.398728 9.912411 
1 1 1   22   -5   13 o   22.358   6.1221   25.710   9.4683   19.007   7.7634 6.703146 12.24412 
1 1 1   22   -5   14 o   19.485   5.6845   18.316   8.2224   20.654   7.8515 -2.338305 11.36902 
1 1 1   22   -4    0 o   19.430   4.3819   21.080   6.1219   17.781   6.2710 3.298534 8.763769 
1 1 1   22   -4    1 o   25.360   4.0972   32.386   5.0142   18.335   6.4812 14.05148 8.194386 
1 1 1   22   -4    2 o   40.455   3.6245   54.749   4.4045   26.161   5.7575 28.58830 7.248992 
1 1 1   22   -4    3 o   31.107   3.5291   46.702   3.5411   15.511   6.1056 31.19120 7.058186 
1 1 1   22   -4    4 o   30.242   3.7905   40.347   4.3106   20.137   6.2361 20.21015 7.580935 
1 1 1   22   -4    5 o   19.749   4.6721   16.167   5.6659   23.331   7.4304 -7.164640 9.344135 
1 1 1   22   -4    6 o   33.620   5.8789   37.393   6.9039   29.848   9.5174 7.544214 11.75777 
1 1 1   22   -4    7 o   20.303   5.8824   18.820   7.7029   21.787   8.8924 -2.966911 11.76474 
1 1 1   22   -4    8 o   19.731   4.6235   20.248   5.8943   19.215   7.1248 1.032866 9.246909 
1 1 1   22   -4    9 o   21.710   4.2859   28.134   5.4886   15.285   6.5841 12.84965 8.571733 
1 1 1   22   -4   10 o   20.688   4.4789   23.993   5.8945   17.382   6.7452 6.610521 8.957888 
1 1 1   22   -4   11 o   21.315   4.7291   25.866   6.5494   16.764   6.8238 9.101410 9.458276 
1 1 1   22   -4   12 o   19.925   4.8735   18.993   6.5469   20.857   7.2209 -1.864092 9.746978 
1 1 1   22   -4   13 o   16.857   5.2350   16.573   7.6993   17.141   7.0952 -0.5675278 10.46997 
1 1 1   22   -4   14 o   18.096   5.5582   19.401   8.5516   16.791   7.1023 2.610212 11.11633 
1 1 1   22   -4   15 o   16.227   4.8328   17.036   6.6286   15.419   7.0347 1.616424 9.665677 
1 1 1   22   -4   16 o   15.708   5.0828   16.323   7.4077   15.094   6.9616 1.229089 10.16552 
1 1 1   22   -3    0 o   37.862   3.0389   36.124   4.2017   39.599   4.3915 -3.475746 6.077857 
1 1 1   22   -3    1 o   31.690   3.1211   31.303   3.7404   32.076   4.9973 -0.7732506 6.242126 
1 1 1   22   -3    2 o   46.659   2.7903   46.355   3.6084   46.964   4.2572 -0.6093788 5.580688 
1 1 1   22   -3    3 o   33.802   3.4548   34.794   4.7094   32.809   5.0560 1.985420 6.909529 
1 1 1   22   -3    4 o   57.642   3.2648   59.749   4.3337   55.535   4.8840 4.214417 6.529566 
1 1 1   22   -3    5 o   40.815   3.1068   40.160   4.1370   41.470   4.6361 -1.310070 6.213551 
1 1 1   22   -3    6 o   21.094   4.8675   21.888   7.0155   20.300   6.7492 1.587599 9.734956 
1 1 1   22   -3    7 o   44.178   3.5021   42.145   5.0467   46.210   4.8569 -4.064655 7.004210 
1 1 1   22   -3    8 o   35.731   3.4812   35.817   4.2850   35.644   5.4877 0.1728935 6.962485 
1 1 1   22   -3    9 o   26.391   4.2222   27.411   5.0636   25.371   6.7578 2.040527 8.444404 
1 1 1   22   -3   10 o   17.937   4.6747   16.993   6.1186   18.881   7.0692 -1.888552 9.349387 
1 1 1   22   -3   11 o   26.071   4.7656   21.870   6.6776   30.271   6.8010 -8.401276 9.531250 
1 1 1   22   -3   12 o   24.651   5.8627   26.497   9.2142   22.804   7.2514 3.692944 11.72539 
1 1 1   22   -3   13 o   18.313   5.8376   17.514   7.9651   19.111   8.5363 -1.597639 11.67526 
1 1 1   22   -3   14 o   23.937   6.2224   30.712   9.9808   17.161   7.4334 13.55028 12.44475 
1 1 1   22   -3   15 o   21.918   5.0366   25.368   6.4987   18.469   7.6967 6.898874 10.07330 
1 1 1   22   -3   16 o   14.766   4.8384   14.570   6.8626   14.962   6.8225 -0.3921051 9.676895 
1 1 1   22   -3   17 o   33.380   5.2000   39.941   4.9140   26.819   9.1658 13.12136 10.40001 
1 1 1   22   -2    0 o   22.110   4.2351   23.749   5.6537   20.470   6.3073 3.278244 8.470259 
1 1 1   22   -2    1 o   15.571   4.2357   17.025   6.1158   14.117   5.8618 2.907980 8.471331 
1 1 1   22   -2    2 o   71.272   3.0539   71.296   4.3665   71.247   4.2706 0.4809570E-01 6.107742 
1 1 1   22   -2    3 o   57.695   2.8123   56.963   3.9099   58.427   4.0433 -1.463562 5.624538 
1 1 1   22   -2    4 o   22.902   4.6183   24.956   6.3634   20.849   6.6948 4.106472 9.236504 
1 1 1   22   -2    5 o   44.942   2.8547   43.633   3.8872   46.251   4.1817 -2.617901 5.709371 
1 1 1   22   -2    6 o   18.229   4.7113   18.913   6.8741   17.545   6.4445 1.367363 9.422576 
1 1 1   22   -2    7 o   23.643   5.1814   22.626   7.0757   24.660   7.5710 -2.034828 10.36277 
1 1 1   22   -2    8 o   39.527   3.9350   60.139   3.5608   18.916   7.0185 41.22326 7.870086 
1 1 1   22   -2    9 o   29.186   4.4614   33.129   5.0166   25.244   7.3790 7.884846 8.922799 
1 1 1   22   -2   10 o   51.427   3.4601   60.956   3.7049   41.898   5.8448 19.05773 6.920154 
1 1 1   22   -2   11 o   41.810   3.4433   42.480   4.7521   41.140   4.9843 1.340019 6.886692 
1 1 1   22   -2   12 o   28.557   4.3960   25.415   6.0011   31.700   6.4253 -6.285305 8.791945 
1 1 1   22   -2   13 o   30.966   5.8585   33.729   9.0378   28.204   7.4571 5.524355 11.71704 
1 1 1   22   -2   14 o   39.297   5.0515   40.109   7.2736   38.484   7.0118 1.624519 10.10298 
1 1 1   22   -2   15 o   31.040   4.9902   33.260   5.3863   28.820   8.4022 4.439356 9.980494 
1 1 1   22   -2   16 o   17.717   5.5700   15.294   7.1405   20.140   8.5506 -4.845436 11.13999 
1 1 1   22   -2   17 o   24.934   4.7255   33.976   6.0886   15.892   7.2284 18.08431 9.450943 
1 1 1   22   -2   18 o   22.376   6.1035   21.517   8.4740   23.235   8.7865 -1.718344 12.20706 
1 1 1   22   -1    0 o   21.308   3.8633   15.752   5.9404   26.863   4.9409 -11.11086 7.726674 
1 1 1   22   -1    1 o   33.475   3.0411   33.961   4.2207   32.990   4.3794 0.9713020 6.082232 
1 1 1   22   -1    2 o  102.544   3.7912  102.289   5.3919  102.799   5.3310 -0.5096817 7.582379 
1 1 1   22   -1    3 o   54.066   2.8250   56.792   3.9419   51.341   4.0478 5.451439 5.650032 
1 1 1   22   -1    4 o   51.929   3.0186   53.605   4.2423   50.254   4.2954 3.350704 6.037148 
1 1 1   22   -1    5 o   12.791   3.8974   11.543   5.0248   14.039   5.9590 -2.495800 7.794811 
1 1 1   22   -1    6 o   26.756   4.1927   35.498   5.2258   18.013   6.5578 17.48558 8.385352 
1 1 1   22   -1    7 o   21.581   4.5501   27.202   6.5661   15.960   6.3009 11.24235 9.100275 
1 1 1   22   -1    8 o   21.272   4.3158   22.972   5.8247   19.572   6.3700 3.399912 8.631565 
1 1 1   22   -1    9 o   40.404   3.3324   40.350   4.3027   40.459   5.0898 -0.1097145 6.664784 
1 1 1   22   -1   10 o   48.351   3.2513   52.698   3.7500   44.003   5.3124 8.695000 6.502585 
1 1 1   22   -1   11 o   33.943   3.7212   31.490   4.9884   36.396   5.5230 -4.906759 7.442323 
1 1 1   22   -1   12 o   37.452   3.6093   35.075   5.0125   39.828   5.1945 -4.753448 7.218637 
1 1 1   22   -1   13 o   25.590   4.8853   36.966   7.3891   14.213   6.3925 22.75289 9.770531 
1 1 1   22   -1   14 o   24.489   5.8192   26.801   8.4963   22.177   7.9538 4.623945 11.63833 
1 1 1   22   -1   15 o   17.148   4.9516   15.751   6.3722   18.546   7.5808 -2.794527 9.903211 
1 1 1   22   -1   16 o   16.200   5.0947   17.949   7.7578   14.451   6.6062 3.498112 10.18943 
1 1 1   22   -1   17 o   16.091   4.7971   16.649   6.5658   15.533   6.9957 1.115720 9.594252 
1 1 1   22   -1   18 o   18.447   5.5370   18.967   8.0692   17.928   7.5844 1.038280 11.07409 
1 1 1   22   -1   19 o   15.677   5.0956   15.575   7.2437   15.780   7.1685 -0.2044878 10.19112 
1 1 1   22    0    0 o   45.831   2.7656   43.026   3.8625   48.635   3.9591 -5.608742 5.531181 
1 1 1   22    0    1 o   30.265   3.4041   33.018   4.3633   27.512   5.2263 5.506029 6.808228 
1 1 1   22    0    2 o   41.995   3.0069   48.479   3.8329   35.512   4.6341 12.96745 6.013832 
1 1 1   22    0    3 o   99.642   3.6163   99.238   5.3449  100.047   4.8727 -0.8088608 7.232626 
1 1 1   22    0    4 o  107.893   4.7448  105.597   7.2077  110.189   6.1727 -4.592110 9.489616 
1 1 1   22    0    5 o   39.638   2.8373   39.001   3.5618   40.275   4.4176 -1.273655 5.674619 
1 1 1   22    0    6 f   15.977   4.4953   16.059   6.5221   15.896   6.1881 0.1630373 8.990589 
1 1 1   22    0    7 o   58.797   3.1529   64.490   3.8793   53.103   4.9713 11.38614 6.305780 
1 1 1   22    0    8 o   54.547   3.1797   54.199   4.8037   54.896   4.1672 -0.6976738 6.359314 
1 1 1   22    0    9 o   19.061   4.7769   16.056   6.5676   22.066   6.9385 -6.010593 9.553823 
1 1 1   22    0   10 o   18.634   4.7509   20.735   7.0713   16.534   6.3467 4.200783 9.501749 
1 1 1   22    0   11 o   30.833   4.6892   44.490   6.4721   17.175   6.7873 27.31516 9.378479 
1 1 1   22    0   12 o   27.107   4.3212   32.014   4.5496   22.200   7.3479 9.813967 8.642358 
1 1 1   22    0   13 o   22.753   5.0485   22.781   6.2689   22.725   7.9152 0.5619621E-01 10.09699 
1 1 1   22    0   14 o   46.603   4.3522   46.444   6.9175   46.761   5.2834 -0.3173904 8.704387 
1 1 1   22    0   15 o   40.612   3.7961   38.008   4.7134   43.216   5.9519 -5.207737 7.592128 
1 1 1   22    0   16 o   14.482   4.7349   13.728   6.5856   15.236   6.8050 -1.507852 9.469827 
1 1 1   22    0   17 o   26.880   5.2492   30.083   6.3748   23.678   8.3414 6.404148 10.49842 
1 1 1   22    0   18 o   18.789   5.6088   19.365   8.1540   18.213   7.7036 1.151825 11.21757 
1 1 1   22    0   19 o   18.962   5.6423   17.884   7.8908   20.040   8.0671 -2.155998 11.28461 
1 1 1   22    0   20 o   14.783   4.6152   16.576   6.8380   12.989   6.2002 3.587363 9.230407 
1 1 1   22    1    0 o   30.965   2.9752   28.220   4.6551   33.711   3.7065 -5.490843 5.950434 
1 1 1   22    1    1 o   57.136   2.5342   56.757   3.7062   57.515   3.4572 -0.7583923 5.068333 
1 1 1   22    1    2 o   33.864   3.2146   32.480   4.7633   35.247   4.3182 -2.766788 6.429239 
1 1 1   22    1    3 o   17.432   4.3968   17.919   6.3796   16.946   6.0521 0.9733944 8.793629 
1 1 1   22    1    4 o   52.162   3.1055   51.554   4.1468   52.769   4.6239 -1.215057 6.210995 
1 1 1   22    1    5 o   40.783   3.2629   37.357   5.0596   44.209   4.1214 -6.851448 6.525731 
1 1 1   22    1    6 o   45.565   2.7634   48.364   3.3402   42.767   4.4033 5.596725 5.526809 
1 1 1   22    1    7 o   90.656   5.0741  113.163   7.1484   68.148   7.2032 45.01512 10.14823 
1 1 1   22    1    8 o   48.908   2.9919   47.109   4.3156   50.707   4.1452 -3.597885 5.983870 
1 1 1   22    1    9 o   37.448   4.0328   40.243   4.7538   34.653   6.5159 5.589531 8.065685 
1 1 1   22    1   10 o   26.980   4.7036   30.187   6.0519   23.774   7.2022 6.413109 9.407273 
1 1 1   22    1   11 o   35.626   4.1250   43.288   4.7979   27.965   6.7114 15.32290 8.250006 
1 1 1   22    1   12 o   43.046   4.2408   42.207   6.5967   43.884   5.3311 -1.677216 8.481530 
1 1 1   22    1   13 o   29.752   4.4941   29.434   5.6743   30.070   6.9707 -0.6361103 8.988280 
1 1 1   22    1   14 o   16.514   5.0619   17.197   7.5270   15.832   6.7702 1.365247 10.12382 
1 1 1   22    1   15 o   30.819   4.6218   34.970   4.7283   26.668   7.9428 8.302595 9.243601 
1 1 1   22    1   16 o   26.280   6.0631   26.529   8.8731   26.031   8.2650 0.4973030 12.12614 
1 1 1   22    1   17 o   47.494   4.2473   48.846   4.4131   46.142   7.2582 2.703461 8.494570 
1 1 1   22    1   18 o   42.708   5.3356   50.995   6.0815   34.421   8.7686 16.57460 10.67110 
1 1 1   22    1   19 o   18.933   5.4574   14.316   6.3060   23.549   8.9088 -9.232807 10.91481 
1 1 1   22    1   20 o   21.278   5.4108   20.804   7.0853   21.752   8.1796 -0.9477234 10.82157 
1 1 1   22    1   21 o   31.569   5.2603   38.656   5.3491   24.482   9.0592 14.17401 10.52056 
1 1 1   22    2    0 o   14.162   3.8825   15.223   5.6950   13.100   5.2784 2.123560 7.765007 
1 1 1   22    2    1 o   16.032   4.0558   14.367   5.7772   17.696   5.6939 -3.328946 8.111534 
1 1 1   22    2    2 o   39.684   2.9186   42.037   4.1056   37.331   4.1494 4.706276 5.837257 
1 1 1   22    2    3 o   21.281   4.2910   17.598   6.3854   24.965   5.7339 -7.367334 8.582034 
1 1 1   22    2    4 o   62.454   2.5423   59.748   3.5018   65.161   3.6865 -5.413105 5.084568 
1 1 1   22    2    5 o   74.948   3.8266   91.843   5.2265   58.053   5.5908 33.78977 7.653279 
1 1 1   22    2    6 o   71.313   3.1073   72.126   4.6200   70.500   4.1566 1.625938 6.214692 
1 1 1   22    2    7 o   43.407   3.0221   43.198   4.1190   43.616   4.4233 -0.4180298 6.044152 
1 1 1   22    2    8 o   25.737   3.8620   29.849   3.9640   21.625   6.6293 8.224468 7.724011 
1 1 1   22    2    9 o   19.225   4.4894   20.615   5.8423   17.836   6.8182 2.779140 8.978847 
1 1 1   22    2   10 o   65.103   3.1103   66.112   3.8612   64.095   4.8771 2.016327 6.220533 
1 1 1   22    2   11 o   25.923   4.3965   30.032   4.7239   21.815   7.4163 8.216387 8.792963 
1 1 1   22    2   12 o   18.705   5.1044   19.555   7.3821   17.855   7.0516 1.699898 10.20888 
1 1 1   22    2   13 o   42.213   4.8360   40.586   7.8988   43.840   5.5819 -3.254795 9.672032 
1 1 1   22    2   14 o   21.966   4.9827   19.560   6.3858   24.372   7.6505 -4.812250 9.965348 
1 1 1   22    2   15 o   49.830   4.6824   53.636   7.2460   46.025   5.9325 7.611362 9.364763 
1 1 1   22    2   16 o   67.002   3.4238   67.321   4.3938   66.683   5.2520 0.6377335 6.847585 
1 1 1   22    2   17 o   25.199   5.7965   26.733   7.0687   23.665   9.1887 3.068123 11.59304 
1 1 1   22    2   18 o   18.627   5.5383   17.855   7.7598   19.398   7.9042 -1.542761 11.07660 
1 1 1   22    2   19 f   15.613   4.7562   11.596   5.4340   19.631   7.8075 -8.034777 9.512370 
1 1 1   22    2   20 o   16.045   4.8634   14.140   6.2309   17.950   7.4690 -3.810399 9.726764 
1 1 1   22    2   21 o   22.311   5.1083   28.524   7.3237   16.098   7.1234 12.42621 10.21659 
1 1 1   22    2   22 o   38.808   6.7038   42.336   8.6893   35.280   10.211 7.055645 13.40753 
1 1 1   22    3    0 o   12.416   3.7538   12.422   5.3355   12.410   5.2816 0.1185799E-01 7.507543 
1 1 1   22    3    1 o   15.572   4.0116   12.826   5.5527   18.318   5.7913 -5.491421 8.023195 
1 1 1   22    3    2 o   21.101   4.2874   19.926   6.3728   22.275   5.7370 -2.349102 8.574765 
1 1 1   22    3    3 o   98.103   4.2006   99.948   5.7794   96.259   6.0975 3.688187 8.401291 
1 1 1   22    3    4 o  119.043   4.1182  117.347   6.0098  120.739   5.6319 -3.392036 8.236319 
1 1 1   22    3    5 o   35.835   3.2198   35.528   4.5310   36.141   4.5758 -0.6132927 6.439604 
1 1 1   22    3    6 f   23.022   4.0488   19.984   5.1277   26.060   6.2671 -6.075253 8.097551 
1 1 1   22    3    7 o   41.126   2.8884   41.172   3.6848   41.080   4.4490 0.9203339E-01 5.776853 
1 1 1   22    3    8 o   17.642   4.6483   18.953   6.7733   16.331   6.3680 2.622595 9.296674 
1 1 1   22    3    9 o   53.288   3.3560   57.335   4.6183   49.241   4.8706 8.094448 6.712029 
1 1 1   22    3   10 o   24.578   4.9887   28.983   7.1465   20.172   6.9625 8.810890 9.977421 
1 1 1   22    3   11 o   24.561   5.0094   21.459   7.5671   27.664   6.5661 -6.204689 10.01874 
1 1 1   22    3   12 o   21.952   4.6798   24.083   6.1188   19.820   7.0826 4.262680 9.359639 
1 1 1   22    3   13 o   66.645   3.4852   61.917   5.1217   71.374   4.7279 -9.457829 6.970316 
1 1 1   22    3   14 o   38.880   4.2730   46.787   4.6413   30.974   7.1758 15.81291 8.545921 
1 1 1   22    3   15 o   12.787   4.1025   12.588   5.5402   12.986   6.0522 -0.3973475 8.205044 
1 1 1   22    3   16 o   54.015   3.2563   54.733   4.0190   53.298   5.1246 1.434067 6.512572 
1 1 1   22    3   17 o   21.509   5.6198   21.030   8.2600   21.988   7.6224 -0.9581509 11.23960 
1 1 1   22    3   18 o   39.679   4.1951   34.779   5.4173   44.580   6.4070 -9.800926 8.390260 
1 1 1   22    3   19 o   22.217   5.1924   22.597   6.8218   21.838   7.8299 0.7585506 10.38475 
1 1 1   22    3   20 o   14.699   4.5845   13.126   5.8952   16.271   7.0227 -3.144524 9.169077 
1 1 1   22    3   21 o   15.655   5.0170   13.199   6.4562   18.110   7.6812 -4.910789 10.03408 
1 1 1   22    3   22 o   17.632   5.5035   18.795   8.1343   16.468   7.4154 2.327030 11.00703 
1 1 1   22    3   23 o   23.517   6.3842   26.852   9.4079   20.181   8.6328 6.670372 12.76847 
1 1 1   22    4    0 o   71.080   3.0774   67.735   4.7690   74.424   3.8909 -6.689285 6.154891 
1 1 1   22    4    1 o   83.852   3.3974   80.121   5.3525   87.583   4.1856 -7.462181 6.794703 
1 1 1   22    4    2 o   20.049   4.0641   16.553   6.0688   23.545   5.4071 -6.991364 8.128147 
1 1 1   22    4    3 o   73.588   3.1703   70.107   4.6962   77.070   4.2601 -6.962837 6.340590 
1 1 1   22    4    4 o   70.671   2.8754   67.217   4.3739   74.125   3.7336 -6.907539 5.750719 
1 1 1   22    4    5 o   45.225   2.4530   44.088   3.2071   46.361   3.7126 -2.273434 4.906034 
1 1 1   22    4    6 f   80.801   3.2424   81.224   5.0043   80.378   4.1241 0.8458481 6.484712 
1 1 1   22    4    7 o   52.796   2.5325   49.103   3.3459   56.490   3.8025 -7.387074 5.065003 
1 1 1   22    4    8 o   29.767   3.9114   26.032   4.7556   33.501   6.2114 -7.469086 7.822824 
1 1 1   22    4    9 o   67.324   2.8862   66.924   3.5746   67.724   4.5325 -0.8001099 5.772481 
1 1 1   22    4   10 o   61.273   3.1629   68.596   3.7144   53.949   5.1205 14.64710 6.325811 
1 1 1   22    4   11 o   24.260   4.4864   24.569   5.7110   23.952   6.9206 0.6162777 8.972793 
1 1 1   22    4   12 o   14.197   4.4657   16.361   7.0022   12.032   5.5442 4.328366 8.931347 
1 1 1   22    4   13 o   55.986   3.1042   55.593   4.0615   56.379   4.6956 -0.7863121 6.208425 
1 1 1   22    4   14 o   39.598   4.3616   43.268   5.7592   35.928   6.5516 7.340385 8.723104 
1 1 1   22    4   15 o   42.230   3.6853   42.591   4.3611   41.869   5.9419 0.7219238 7.370577 
1 1 1   22    4   16 o   22.579   5.8737   23.468   9.0188   21.689   7.5276 1.779060 11.74747 
1 1 1   22    4   17 f   15.162   4.5470   17.355   6.8324   12.969   6.0015 4.386123 9.093924 
1 1 1   22    4   18 o   48.315   3.8016   47.927   5.1605   48.703   5.5836 -0.7759590 7.603104 
1 1 1   22    4   19 o   40.257   4.2686   50.468   4.2326   30.047   7.4141 20.42062 8.537234 
1 1 1   22    4   20 o   16.286   5.1677   17.721   7.7884   14.850   6.7942 2.871162 10.33539 
1 1 1   22    4   21 o   25.047   6.2181   26.692   9.1126   23.401   8.4629 3.291508 12.43624 
1 1 1   22    4   22 o   20.904   5.7315   17.446   7.8435   24.362   8.3594 -6.915524 11.46299 
1 1 1   22    4   23 o   28.593   6.2123   25.321   9.2693   31.866   8.2735 -6.544430 12.42465 
1 1 1   22    5    0 o   76.972   3.1276   78.184   4.9957   75.759   3.7644 2.424759 6.255194 
1 1 1   22    5    1 f   82.810   2.8680   83.114   4.3690   82.506   3.7166 0.6080627 5.735973 
1 1 1   22    5    2 o   35.493   2.6888   37.073   3.7615   33.913   3.8431 3.160480 5.377630 
1 1 1   22    5    3 o   18.902   4.2173   18.700   6.0564   19.105   5.8703 -0.4055748 8.434522 
1 1 1   22    5    4 o   61.562   2.8091   66.543   4.0606   56.580   3.8826 9.962795 5.618147 
1 1 1   22    5    5 o   36.717   2.7521   32.621   3.4705   40.812   4.2722 -8.190926 5.504145 
1 1 1   22    5    6 o   35.761   3.2723   35.724   4.9504   35.797   4.2809 -0.7289886E-01 6.544656 
1 1 1   22    5    7 o   16.854   4.3736   21.580   6.9526   12.128   5.3079 9.452161 8.747133 
1 1 1   22    5    8 o   33.205   3.0051   31.760   4.0283   34.650   4.4604 -2.889845 6.010182 
1 1 1   22    5    9 o   44.429   2.9579   44.712   3.5274   44.147   4.7490 0.5645294 5.915731 
1 1 1   22    5   10 o   58.544   3.1912   58.702   4.4395   58.386   4.5855 0.3158455 6.382475 
1 1 1   22    5   11 o   22.112   5.1624   23.874   7.5798   20.351   7.0107 3.522497 10.32488 
1 1 1   22    5   12 o   36.241   3.6635   36.890   4.6012   35.592   5.7021 1.298973 7.327008 
1 1 1   22    5   13 o   35.947   4.2687   41.131   5.7305   30.763   6.3284 10.36889 8.537466 
1 1 1   22    5   14 o   46.984   3.2939   47.754   4.3281   46.213   4.9665 1.541054 6.587768 
1 1 1   22    5   15 o   26.223   5.5026   20.695   8.6603   31.750   6.7907 -11.05524 11.00516 
1 1 1   22    5   16 o   25.408   4.7901   21.625   6.4639   29.192   7.0708 -7.567362 9.580107 
1 1 1   22    5   17 f   20.584   5.0597   21.136   6.6253   20.032   7.6490 1.103567 10.11940 
1 1 1   22    5   18 o   41.369   4.4970   42.430   6.8128   40.308   5.8718 2.121845 8.993972 
1 1 1   22    5   19 o   63.085   4.3290   66.242   6.3666   59.928   5.8675 6.313824 8.658000 
1 1 1   22    5   20 o   20.058   4.8867   12.365   5.7844   27.752   7.8777 -15.38705 9.773304 
1 1 1   22    5   21 o   13.772   4.4113   13.257   5.9942   14.287   6.4737 -1.029565 8.822676 
1 1 1   22    5   22 o   29.196   5.7226   17.896   7.2850   40.495   8.8274 -22.59815 11.44523 
1 1 1   22    5   23 o   17.946   5.6155   11.709   5.6043   24.183   9.7327 -12.47374 11.23092 
1 1 1   22    5   24 o   15.102   4.8428   13.426   6.1572   16.779   7.4766 -3.353817 9.685593 
1 1 1   22    6    0 o   60.988   2.6744   59.551   3.7429   62.424   3.8211 -2.873455 5.348799 
1 1 1   22    6    1 o   66.409   2.6232   69.811   3.9098   63.007   3.4982 6.804424 5.246331 
1 1 1   22    6    2 o   84.930   3.5152   88.730   5.4953   81.130   4.3850 7.599274 7.030396 
1 1 1   22    6    3 o   53.219   2.6716   56.054   4.0255   50.385   3.5136 5.668858 5.343256 
1 1 1   22    6    4 o   81.490   3.3974   80.531   5.6398   82.449   3.7896 -1.918671 6.794711 
1 1 1   22    6    5 o   28.816   2.8365   28.165   3.5333   29.467   4.4383 -1.302231 5.672938 
1 1 1   22    6    6 o   34.651   3.3186   37.106   4.8959   32.197   4.4813 4.909344 6.637177 
1 1 1   22    6    7 o   33.538   3.6109   36.795   5.2030   30.282   5.0083 6.512913 7.221835 
1 1 1   22    6    8 o   24.957   4.0482   23.420   5.5399   26.495   5.9045 -3.074774 8.096488 
1 1 1   22    6    9 o   14.894   4.4391   18.071   7.1080   11.716   5.3198 6.355077 8.878291 
1 1 1   22    6   10 o   51.373   3.2230   52.047   4.9533   50.698   4.1248 1.349003 6.445902 
1 1 1   22    6   11 o   20.006   4.5573   18.145   6.0979   21.866   6.7742 -3.721376 9.114505 
1 1 1   22    6   12 o   15.966   4.4248   16.347   6.1196   15.584   6.3926 0.7634773 8.849584 
1 1 1   22    6   13 o   88.904   4.0038   89.768   5.0514   88.041   6.2133 1.726982 8.007620 
1 1 1   22    6   14 f   47.643   3.8156   32.243   6.0813   63.042   4.6101 -30.79914 7.631205 
1 1 1   22    6   15 o   46.600   3.2262   40.219   4.7191   52.981   4.4005 -12.76155 6.452449 
1 1 1   22    6   16 o   25.890   4.6897   23.450   6.3916   28.330   6.8643 -4.879812 9.379301 
1 1 1   22    6   17 o   21.550   5.7570   20.971   8.8248   22.130   7.3954 -1.158722 11.51390 
1 1 1   22    6   18 o   34.722   4.5850   19.537   7.1416   49.907   5.7523 -30.36947 9.170088 
1 1 1   22    6   19 o   49.845   3.8292   47.229   5.0972   52.462   5.7157 -5.233082 7.658390 
1 1 1   22    6   20 o   21.987   5.4118   22.083   7.1665   21.892   8.1111 0.1914272 10.82352 
1 1 1   22    6   21 o   35.303   4.9054   38.643   5.1691   31.962   8.3385 6.680540 9.810742 
1 1 1   22    6   22 o   26.344   5.8413   24.281   7.4214   28.407   9.0226 -4.125843 11.68269 
1 1 1   22    6   23 f   15.891   4.9808   15.673   6.6307   16.110   7.4341 -0.4366388 9.961555 
1 1 1   22    6   24 o   18.473   5.0312   22.599   7.5272   14.348   6.6778 8.250831 10.06240 
1 1 1   22    6   25 o   15.887   5.0308   14.402   6.4656   17.372   7.7092 -2.969821 10.06163 
1 1 1   22    7    0 o   27.920   3.0948   26.350   4.0967   29.490   4.6397 -3.140724 6.189504 
1 1 1   22    7    1 o   79.060   3.3433   83.409   4.7933   74.710   4.6619 8.698563 6.686519 
1 1 1   22    7    2 o   50.919   2.5920   49.765   3.8904   52.073   3.4262 -2.307919 5.183995 
1 1 1   22    7    3 o   18.091   4.1867   15.505   6.1792   20.676   5.6508 -5.171303 8.373398 
1 1 1   22    7    4 o   49.599   2.8065   50.623   4.3167   48.574   3.5878 2.048985 5.613015 
1 1 1   22    7    5 o   21.491   3.6686   15.874   5.0894   27.108   5.2850 -11.23325 7.337140 
1 1 1   22    7    6 o   62.271   2.9064   66.379   4.5340   58.162   3.6375 8.217274 5.812740 
1 1 1   22    7    7 o   41.781   2.7216   33.232   4.0631   50.330   3.6220 -17.09792 5.443141 
1 1 1   22    7    8 o   72.208   2.6888   63.930   3.7599   80.486   3.8447 -16.55561 5.377656 
1 1 1   22    7    9 o  100.266   4.2921  104.072   6.6570   96.459   5.4197 7.612381 8.584229 
1 1 1   22    7   10 o   30.315   3.9371   31.514   4.9638   29.115   6.1124 2.398932 7.874112 
1 1 1   22    7   11 o   58.530   3.0242   56.340   4.0036   60.719   4.5336 -4.378868 6.048307 
1 1 1   22    7   12 o   42.808   3.8978   44.757   5.5671   40.859   5.4569 3.898762 7.795538 
1 1 1   22    7   13 f   24.400   4.6073   26.841   5.8324   21.958   7.1339 4.882988 9.214635 
1 1 1   22    7   14 o   49.468   3.2717   50.411   3.8906   48.524   5.2613 1.886814 6.543491 
1 1 1   22    7   15 o   25.981   4.2615   15.011   6.0726   36.951   5.9804 -21.94035 8.523018 
1 1 1   22    7   16 o   19.149   5.1245   17.267   6.6855   21.031   7.7683 -3.763750 10.24897 
1 1 1   22    7   17 o   32.792   4.5426   34.691   5.1091   30.893   7.5126 3.797470 9.085251 
1 1 1   22    7   18 o   41.481   4.0597   40.031   4.9513   42.931   6.4349 -2.900654 8.119315 
1 1 1   22    7   19 o   23.500   5.4382   22.538   7.0489   24.462   8.2831 -1.924213 10.87645 
1 1 1   22    7   20 o   33.572   4.6069   35.762   5.3567   31.382   7.4968 4.379406 9.213882 
1 1 1   22    7   21 o   37.203   4.9830   39.336   5.3665   35.069   8.3977 4.267128 9.965961 
1 1 1   22    7   22 o   15.896   4.9184   13.627   6.1263   18.165   7.6962 -4.538235 9.836816 
1 1 1   22    7   23 o   15.499   4.8505   14.732   6.3942   16.265   7.2954 -1.533249 9.700956 
1 1 1   22    7   24 o   15.368   4.9046   13.786   6.2467   16.950   7.5631 -3.163170 9.809257 
1 1 1   22    7   25 o   16.729   5.1759   16.499   6.9158   16.958   7.7026 -0.4590549 10.35172 
1 1 1   22    8    0 o   63.831   2.4480   64.469   3.3849   63.193   3.5374 1.276573 4.895977 
1 1 1   22    8    1 o   19.431   3.9115   20.135   5.8375   18.727   5.2079 1.407742 7.822936 
1 1 1   22    8    2 o   20.696   3.9915   16.750   6.1332   24.643   5.1101 -7.893009 7.983047 
1 1 1   22    8    3 o   74.628   3.0471   72.084   5.0169   77.172   3.4596 -5.087654 6.094106 
1 1 1   22    8    4 o   49.333   2.3577   49.098   3.1249   49.569   3.5312 -0.4700203 4.715302 
1 1 1   22    8    5 o   24.653   4.2845   24.816   6.6153   24.489   5.4467 0.3269997 8.569071 
1 1 1   22    8    6 o   58.802   2.6098   55.122   3.4533   62.482   3.9141 -7.359783 5.219683 
1 1 1   22    8    7 o  138.977   4.1865  139.822   6.1948  138.132   5.6331 1.690277 8.373006 
1 1 1   22    8    8 o  122.454   3.6398  116.484   5.3227  128.424   4.9660 -11.94063 7.279562 
1 1 1   22    8    9 o   65.040   3.2734   41.803   5.3129   88.277   3.8253 -46.47414 6.546713 
1 1 1   22    8   10 o   58.669   2.7595   59.849   3.6257   57.489   4.1609 2.359558 5.518940 
1 1 1   22    8   11 o   61.606   2.9298   57.781   3.9994   65.432   4.2825 -7.651665 5.859622 
1 1 1   22    8   12 o   49.275   3.1816   48.315   4.2194   50.235   4.7631 -1.920277 6.363221 
1 1 1   22    8   13 o   25.524   3.9500   14.111   5.8357   36.936   5.3249 -22.82505 7.899987 
1 1 1   22    8   14 o   33.590   3.9490   35.586   4.6155   31.594   6.4089 3.991430 7.897917 
1 1 1   22    8   15 o   53.723   3.3199   62.616   3.8401   44.829   5.4166 17.78690 6.639720 
1 1 1   22    8   16 o   33.562   6.4341  ?   ?    33.562   6.4341      ?      ? 
1 1 1   22    8   17 o   30.145   5.9983   25.874   9.7126   34.416   7.0415 -8.542011 11.99658 
1 1 1   22    8   18 o   33.669   4.3313   17.169   6.7747   50.169   5.3985 -32.99995 8.662631 
1 1 1   22    8   19 o   19.610   5.4827   10.687   5.1922   28.533   9.6583 -17.84553 10.96549 
1 1 1   22    8   20 o   19.053   5.4256   17.883   7.1886   20.223   8.1284 -2.340279 10.85113 
1 1 1   22    8   21 o   17.914   5.4063   19.594   8.2146   16.235   7.0309 3.359468 10.81262 
1 1 1   22    8   22 o   36.895   5.2029   37.667   5.4088   36.123   8.8897 1.543144 10.40587 
1 1 1   22    8   23 o   29.139   5.4916   36.256   6.6394   22.022   8.7491 14.23433 10.98315 
1 1 1   22    8   24 o   17.009   4.9738   20.043   7.4628   13.975   6.5774 6.068081 9.947669 
1 1 1   22    8   25 o   18.940   5.7114   15.266   6.5646   22.613   9.3480 -7.346807 11.42276 
1 1 1   22    9    0 o   46.447   1.8617   41.733   2.9121   51.160   2.3203 -9.426399 3.723466 
1 1 1   22    9    1 o   79.989   3.2220   84.286   4.8149   75.692   4.2827 8.593674 6.443978 
1 1 1   22    9    2 f  111.505   4.7929  107.975   7.8095  115.035   5.5589 -7.060364 9.585871 
1 1 1   22    9    3 o   20.026   3.6304   21.740   4.2624   18.312   5.8781 3.428177 7.260860 
1 1 1   22    9    4 o   40.367   2.3690   37.255   3.2340   43.478   3.4626 -6.223610 4.737982 
1 1 1   22    9    5 o   22.921   3.6279   23.841   4.6476   22.001   5.5720 1.839729 7.255835 
1 1 1   22    9    6 o   84.334   3.0895   82.352   4.1728   86.317   4.5573 -3.965492 6.179067 
1 1 1   22    9    7 o  100.765   3.2777  100.975   4.7575  100.555   4.5100 0.4199982 6.555400 
1 1 1   22    9    8 o   16.728   4.1509   16.391   5.5954   17.064   6.1329 -0.6725006 8.301828 
1 1 1   22    9    9 o   61.669   2.6411   58.512   3.4015   64.825   4.0411 -6.313366 5.282104 
1 1 1   22    9   10 o  130.658   4.1166  129.663   5.4863  131.652   6.1389 -1.989029 8.233191 
1 1 1   22    9   11 o   33.464   3.4345   30.160   4.8618   36.769   4.8523 -6.608818 6.868954 
1 1 1   22    9   12 o   31.441   3.8080   33.006   4.8005   29.876   5.9125 3.130383 7.615963 
1 1 1   22    9   13 o   27.198   5.1204   28.884   7.7659   25.512   6.6755 3.372589 10.24070 
1 1 1   22    9   14 o   19.249   4.8103   21.765   6.7179   16.734   6.8867 5.030380 9.620625 
1 1 1   22    9   15 o   17.508   4.7531   16.310   6.4064   18.705   7.0232 -2.395370 9.506199 
1 1 1   22    9   16 o   42.811   3.6437   42.534   4.9308   43.088   5.3658 -0.5537071 7.287350 
1 1 1   22    9   17 o   22.113   5.1727   22.824   6.9351   21.403   7.6767 1.421513 10.34543 
1 1 1   22    9   18 o   38.208   5.0002   38.303   4.9430   38.113   8.6935 0.1891670 10.00048 
1 1 1   22    9   19 f   15.771   4.8952   14.742   6.4380   16.801   7.3760 -2.059241 9.790467 
1 1 1   22    9   20 f   17.460   5.0606   17.678   6.9354   17.241   7.3716 0.4368000 10.12127 
1 1 1   22    9   21 o   14.997   4.7564   14.944   6.5357   15.051   6.9123 -0.1067181 9.512877 
1 1 1   22    9   22 o   17.104   5.1675   15.337   6.6726   18.872   7.8924 -3.534592 10.33504 
1 1 1   22    9   23 o   33.660   6.3206   36.767   8.6500   30.552   9.2182 6.214682 12.64111 
1 1 1   22    9   24 o   20.828   5.2138   26.281   7.6066   15.375   7.1327 10.90631 10.42768 
1 1 1   22    9   25 o   13.225   4.4415   13.153   6.1501   13.297   6.4098 -0.1440697 8.883091 
1 1 1   22    9   26 o   15.584   5.1243   13.385   6.2909   17.782   8.0906 -4.396745 10.24861 
1 1 1   22   10    0 o   41.031   2.1548   41.592   2.6186   40.470   3.4229 1.122097 4.309647 
1 1 1   22   10    1 o   42.304   1.9102   37.750   3.0839   46.859   2.2551 -9.109886 3.820430 
1 1 1   22   10    2 o   73.793   3.7061   84.735   5.2150   62.850   5.2674 21.88463 7.412226 
1 1 1   22   10    3 o   88.184   3.2050   86.215   4.8853   90.153   4.1498 -3.938484 6.409926 
1 1 1   22   10    4 o   41.581   2.3960   32.832   3.4105   50.329   3.3663 -17.49707 4.792043 
1 1 1   22   10    5 o   48.793   2.5843   43.846   3.3723   53.741   3.9169 -9.895760 5.168605 
1 1 1   22   10    6 o   94.443   2.8608   97.763   3.6549   91.122   4.4021 6.641144 5.721628 
1 1 1   22   10    7 o   41.104   2.6007   35.570   3.8266   46.638   3.5229 -11.06733 5.201305 
1 1 1   22   10    8 o   80.619   3.4845   82.386   5.7128   78.853   3.9913 3.532524 6.968939 
1 1 1   22   10    9 o  116.781   3.6684  117.473   5.0689  116.088   5.3042 1.385284 7.336786 
1 1 1   22   10   10 o   26.966   3.6588   15.334   5.7378   38.597   4.5417 -23.26341 7.317692 
1 1 1   22   10   11 o   25.940   4.1878   23.412   5.8849   28.468   5.9597 -5.055866 8.375561 
1 1 1   22   10   12 o   31.631   3.8872   30.741   4.9225   32.520   6.0175 -1.778679 7.774407 
1 1 1   22   10   13 o   17.908   4.6312   19.960   6.4191   15.857   6.6775 4.102162 9.262479 
1 1 1   22   10   14 o   13.376   4.1773   13.065   5.6124   13.688   6.1888 -0.6238594 8.354658 
1 1 1   22   10   15 o   22.601   4.8960   16.325   6.4330   28.877   7.3823 -12.55218 9.791935 
1 1 1   22   10   16 o   25.921   3.8591   11.484   5.3855   40.358   5.5288 -28.87365 7.718264 
1 1 1   22   10   17 o   38.230   4.3349   22.398   7.2874   54.062   4.6969 -31.66341 8.669840 
1 1 1   22   10   18 o   25.378   4.8069   15.890   6.5010   34.866   7.0824 -18.97595 9.613743 
1 1 1   22   10   19 o   30.534   5.5429   23.348   8.7086   37.720   6.8596 -14.37228 11.08572 
1 1 1   22   10   20 o   26.955   5.4441   22.898   7.2170   31.011   8.1528 -8.113197 10.88826 
1 1 1   22   10   21 o   48.454   4.1114   53.888   4.4965   43.020   6.8845 10.86845 8.222877 
1 1 1   22   10   22 o   52.942   4.2535   47.330   5.8192   58.554   6.2052 -11.22367 8.506920 
1 1 1   22   10   23 o   19.431   5.3632   15.431   6.7190   23.432   8.3612 -8.000504 10.72635 
1 1 1   22   10   24 f   33.797   5.6115   29.892   7.9177   37.702   7.9540 -7.810341 11.22304 
1 1 1   22   10   25 o   17.024   5.2542   15.564   6.8527   18.483   7.9665 -2.919449 10.50831 
1 1 1   22   10   26 o   16.524   5.1905   14.771   6.7138   18.277   7.9178 -3.506842 10.38104 
1 1 1   22   11    0 f   86.833   2.6226   86.235   4.1181   87.431   3.2487 -1.195984 5.245240 
1 1 1   22   11    1 o   86.869   5.7778   86.869   5.7778  ?   ?       ?      ? 
1 1 1   22   11    2 o   61.526   2.4707   56.189   3.3503   66.862   3.6321 -10.67284 4.941321 
1 1 1   22   11    3 o   73.376   3.3649   76.700   4.9617   70.051   4.5465 6.649200 6.729747 
1 1 1   22   11    4 o   58.950   2.8825   40.594   4.1298   77.307   4.0225 -36.71322 5.765044 
1 1 1   22   11    5 o   39.922   2.5241   33.418   3.3387   46.426   3.7864 -13.00740 5.048144 
1 1 1   22   11    6 o   47.187   2.7495   30.748   4.5330   63.626   3.1131 -32.87795 5.499051 
1 1 1   22   11    7 o   41.421   2.5526   41.154   3.4485   41.687   3.7644 -0.5329666 5.105184 
1 1 1   22   11    8 o   60.642   2.4135   58.389   3.4217   62.895   3.4046 -4.506195 4.826973 
1 1 1   22   11    9 o  107.896   3.7625  117.354   4.4305   98.438   6.0824 18.91582 7.524975 
1 1 1   22   11   10 o   66.516   3.1433   42.774   5.0923   90.259   3.6864 -47.48438 6.286597 
1 1 1   22   11   11 o   38.123   3.3647   39.243   4.2383   37.003   5.2270 2.240643 6.729401 
1 1 1   22   11   12 o   32.584   3.5708   31.525   4.8528   33.643   5.2396 -2.118597 7.141642 
1 1 1   22   11   13 f   35.812   3.5703   34.590   4.7365   37.034   5.3436 -2.443836 7.140658 
1 1 1   22   11   14 o   48.446   3.2586   51.669   3.9925   45.222   5.1511 6.446468 6.517161 
1 1 1   22   11   15 o   68.949   4.4629   68.949   4.4629  ?   ?       ?      ? 
1 1 1   22   11   16 o   36.336   4.3273   40.294   4.5663   32.378   7.3520 7.915932 8.654647 
1 1 1   22   11   17 o   94.511   4.1605   98.228   5.2910   90.794   6.4221 7.433884 8.320911 
1 1 1   22   11   18 o   65.074   3.6690   68.973   4.2140   61.176   6.0073 7.797092 7.337955 
1 1 1   22   11   19 o   51.249   4.0157   48.134   5.0074   54.365   6.2793 -6.230831 8.031405 
1 1 1   22   11   20 o   17.673   5.2243   18.461   7.3692   16.884   7.4074 1.576204 10.44866 
1 1 1   22   11   21 o   25.195   6.2545   22.845   9.0444   27.545   8.6414 -4.700478 12.50896 
1 1 1   22   11   22 o   37.329   4.7435   43.109   5.0292   31.549   8.0443 11.55951 9.487023 
1 1 1   22   11   23 o   21.758   5.5997   16.573   7.0984   26.943   8.6626 -10.37026 11.19948 
1 1 1   22   11   24 o   14.726   4.7026   16.794   7.0938   12.658   6.1754 4.136391 9.405164 
1 1 1   22   11   25 o   14.556   4.7717   13.398   6.2119   15.715   7.2450 -2.316393 9.543490 
1 1 1   22   11   26 o   12.837   4.3162   12.553   5.8931   13.121   6.3079 -0.5677757 8.632401 
1 1 1   22   12    0 o   17.182   3.0472   14.736   4.3474   19.628   4.2711 -4.892020 6.094426 
1 1 1   22   12    1 o   24.353   2.5884   24.461   3.3912   24.246   3.9115 0.2146740 5.176870 
1 1 1   22   12    2 o   48.082   2.6489   46.807   4.2663   49.358   3.1409 -2.551773 5.297811 
1 1 1   22   12    3 o   26.097   3.2129   24.454   3.6221   27.740   5.3077 -3.286636 6.425859 
1 1 1   22   12    4 o   28.009   3.3709   27.692   3.6769   28.327   5.6508 -0.6344967 6.741702 
1 1 1   22   12    5 o   43.187   2.4792   34.324   3.8084   52.051   3.1752 -17.72699 4.958387 
1 1 1   22   12    6 o   85.932   3.7635   87.506   5.7451   84.357   4.8629 3.148590 7.526926 
1 1 1   22   12    7 o  125.761   3.7144  124.586   5.0209  126.936   5.4753 -2.350433 7.428849 
1 1 1   22   12    8 o   86.593   3.5129   83.799   5.6926   89.388   4.1179 -5.589157 7.025870 
1 1 1   22   12    9 o   81.732   3.1133   58.168   4.9609  105.296   3.7630 -47.12766 6.226660 
1 1 1   22   12   10 o   35.543   3.3797   31.416   4.2548   39.671   5.2523 -8.255459 6.759492 
1 1 1   22   12   11 o   27.720   4.0207   26.999   5.3507   28.442   6.0029 -1.443451 8.041446 
1 1 1   22   12   12 o   43.163   3.0621   43.373   4.0806   42.953   4.5666 0.4201736 6.124138 
1 1 1   22   12   13 o   41.870   3.1053   40.267   4.3851   43.472   4.3980 -3.204628 6.210638 
1 1 1   22   12   14 o   19.017   4.7440   18.716   6.2890   19.317   7.1042 -0.6015587 9.487923 
1 1 1   22   12   15 f   37.040   3.9247   39.482   4.5413   34.597   6.4023 4.885559 7.849411 
1 1 1   22   12   16 o   73.035   3.9228   69.012   5.0763   77.058   5.9820 -8.045807 7.845600 
1 1 1   22   12   17 o   25.422   4.2109   14.295   6.1059   36.549   5.8003 -22.25348 8.421732 
1 1 1   22   12   18 o   56.350   4.9718   22.520   8.2138   90.180   5.6044 -67.65958 9.943604 
1 1 1   22   12   19 o   40.420   4.2227   41.837   4.7259   39.004   6.9993 2.833340 8.445371 
1 1 1   22   12   20 o   16.278   4.9648   16.688   6.9728   15.868   7.0693 0.8201275 9.929552 
1 1 1   22   12   21 o   26.467   4.9647   16.435   6.9685   36.499   7.0735 -20.06462 9.929469 
1 1 1   22   12   22 f   25.484   6.3964   23.880   9.3972   27.088   8.6804 -3.208040 12.79282 
1 1 1   22   12   23 o   53.785   4.0789   51.458   5.7498   56.113   5.7870 -4.655006 8.157746 
1 1 1   22   12   24 f   17.287   5.1429   10.652   5.2466   23.921   8.8470 -13.26875 10.28576 
1 1 1   22   12   25 o   16.188   5.0612   17.834   7.4463   14.542   6.8569 3.291918 10.12245 
1 1 1   22   12   26 o   17.583   5.2540   19.394   7.6355   15.771   7.2193 3.622846 10.50804 
1 1 1   22   12   27 o   14.144   4.6541   14.206   6.4249   14.082   6.7352 0.1240845 9.308182 
1 1 1   22   13    0 o   12.525   2.9771   11.077   4.2364   13.973   4.1839 -2.896103 5.954141 
1 1 1   22   13    1 o   28.408   2.4846   26.732   3.3657   30.083   3.6557 -3.351568 4.969125 
1 1 1   22   13    2 o   21.636   3.7941   21.379   4.6600   21.893   5.9886 -0.5140247 7.588117 
1 1 1   22   13    3 o   38.606   2.2965   42.849   2.8490   34.363   3.6025 8.485744 4.592918 
1 1 1   22   13    4 o   18.745   3.8287   17.857   5.3728   19.632   5.4561 -1.774223 7.657423 
1 1 1   22   13    5 o   32.181   3.0339   29.779   3.7448   34.582   4.7744 -4.803001 6.067814 
1 1 1   22   13    6 f  102.033   3.0511  105.314   3.8366   98.752   4.7451 6.562073 6.102121 
1 1 1   22   13    7 o   79.204   3.4303   50.707   5.6910  107.700   3.8316 -56.99303 6.860646 
1 1 1   22   13    8 o   46.040   2.5513   45.369   3.4025   46.711   3.8026 -1.342644 5.102614 
1 1 1   22   13    9 o   91.051   3.0161   89.294   4.3142   92.808   4.2162 -3.513451 6.032292 
1 1 1   22   13   10 o   61.450   2.6419   60.026   3.5402   62.874   3.9225 -2.848255 5.283841 
1 1 1   22   13   11 o   58.459   2.6698   59.089   3.4382   57.829   4.0854 1.259960 5.339665 
1 1 1   22   13   12 o   44.838   3.0566   41.750   4.1878   47.925   4.4537 -6.175426 6.113292 
1 1 1   22   13   13 o   57.154   3.0083   55.817   3.7960   58.492   4.6679 -2.674992 6.016569 
1 1 1   22   13   14 o   14.886   4.5174   14.543   6.1125   15.228   6.6533 -0.6845102 9.034871 
1 1 1   22   13   15 o   16.105   4.5994   17.376   6.4407   14.834   6.5677 2.541575 9.198826 
1 1 1   22   13   16 o   23.356   4.6784   14.049   6.0252   32.662   7.1587 -18.61338 9.356839 
1 1 1   22   13   17 o   29.753   4.5025   23.160   6.6905   36.346   6.0272 -13.18608 9.004951 
1 1 1   22   13   18 o   59.693   3.8201   63.574   4.5445   55.811   6.1417 7.762806 7.640225 
1 1 1   22   13   19 o   19.622   5.2156   19.152   6.8645   20.093   7.8543 -0.9403858 10.43129 
1 1 1   22   13   20 o   20.975   5.2482   14.706   6.3503   27.244   8.3576 -12.53784 10.49643 
1 1 1   22   13   21 o   52.474   3.6395   53.170   4.6697   51.778   5.5836 1.392185 7.278902 
1 1 1   22   13   22 o   23.646   5.5456   18.688   7.4205   28.603   8.2433 -9.914940 11.09125 
1 1 1   22   13   23 o   25.443   5.7622   25.827   7.3215   25.059   8.8999 0.7682552 11.52445 
1 1 1   22   13   24 o   18.066   5.5192   16.256   6.8724   19.877   8.6380 -3.620899 11.03830 
1 1 1   22   13   25 o   13.636   4.5237   12.141   5.8124   15.130   6.9334 -2.989206 9.047433 
1 1 1   22   13   26 o   19.085   5.5107   19.298   7.6651   18.872   7.9196 0.4264545 11.02148 
1 1 1   22   13   27 o   16.772   5.2202   14.837   6.7522   18.707   7.9629 -3.869514 10.44033 
1 1 1   22   14    0 o   24.159   2.4806   26.289   3.3463   22.028   3.6627 4.260324 4.961205 
1 1 1   22   14    1 o   31.879   2.1702   29.192   3.6549   34.565   2.3411 -5.373838 4.340449 
1 1 1   22   14    2 o   97.249   3.3534   98.676   4.4523   95.822   5.0159 2.853981 6.706866 
1 1 1   22   14    3 f   62.260   2.4326   58.896   3.4787   65.623   3.4014 -6.727127 4.865291 
1 1 1   22   14    4 o   50.690   3.8824   22.632   6.7557   78.748   3.8279 -56.11507 7.764838 
1 1 1   22   14    5 o   64.074   2.6399   62.335   3.7083   65.813   3.7582 -3.477604 5.279745 
1 1 1   22   14    6 f   39.708   2.6116   41.753   3.2819   37.664   4.0634 4.089779 5.223228 
1 1 1   22   14    7 o   54.581   3.3375   66.043   4.9500   43.120   4.4779 22.92318 6.674902 
1 1 1   22   14    8 o   38.779   3.4734   15.266   6.1915   62.291   3.1502 -47.02544 6.946823 
1 1 1   22   14    9 o   68.608   4.9119   28.343   8.6840  108.874   4.5930 -80.53059 9.823759 
1 1 1   22   14   10 o   40.574   3.6714   18.569   6.4104   62.579   3.5812 -44.00954 7.342864 
1 1 1   22   14   11 o   21.708   4.9999   21.231   7.6303   22.186   6.4633 -0.9545403 9.999781 
1 1 1   22   14   12 o   16.628   4.5227   14.568   6.0180   18.687   6.7530 -4.118576 9.045375 
1 1 1   22   14   13 o   45.439   3.3388   44.559   4.5405   46.319   4.8963 -1.760849 6.677519 
1 1 1   22   14   14 o   28.823   4.4780   25.913   6.0862   31.734   6.5702 -5.820305 8.955982 
1 1 1   22   14   15 o   19.329   4.9257   16.164   6.5503   22.494   7.3583 -6.329811 9.851393 
1 1 1   22   14   16 o   33.845   4.3279   31.013   6.2098   36.676   6.0300 -5.663288 8.655725 
1 1 1   22   14   17 o   54.152   3.4266   49.050   5.1085   59.254   4.5683 -10.20394 6.853199 
1 1 1   22   14   18 o   19.929   5.3626   18.852   7.1441   21.006   7.9994 -2.154507 10.72516 
1 1 1   22   14   19 o   29.153   5.2265   30.688   6.3664   27.618   8.2906 3.070034 10.45297 
1 1 1   22   14   20 o   25.292   5.2040   17.711   7.0590   32.873   7.6484 -15.16199 10.40806 
1 1 1   22   14   21 o   15.477   4.8379   13.146   6.1259   17.808   7.4897 -4.661599 9.675845 
1 1 1   22   14   22 o   24.740   5.3963   29.298   7.4343   20.181   7.8238 9.116705 10.79257 
1 1 1   22   14   23 o   20.607   5.4550   15.678   6.8509   25.536   8.4907 -9.858129 10.90991 
1 1 1   22   14   24 o   27.012   5.7645   27.074   7.7996   26.949   8.4904 0.1248569 11.52909 
1 1 1   22   14   25 o   26.974   6.2252   20.831   7.7855   33.117   9.7160 -12.28610 12.45048 
1 1 1   22   14   26 o   15.274   4.8708   16.330   7.0898   14.219   6.6809 2.110283 9.741630 
1 1 1   22   14   27 o   16.315   5.1245   13.438   6.2366   19.192   8.1331 -5.753365 10.24902 
1 1 1   22   15    0 o   15.384   2.9894   10.501   4.4097   20.267   4.0373 -9.765692 5.978729 
1 1 1   22   15    1 o   54.764   2.1811   55.400   2.8759   54.128   3.2801 1.272049 4.362278 
1 1 1   22   15    2 o   57.033   2.5166   58.454   3.2148   55.611   3.8728 2.842621 5.033237 
1 1 1   22   15    3 o   84.568   5.5624   44.048   8.9070  125.089   6.6653 -81.04115 11.12477 
1 1 1   22   15    4 o  104.404   3.8074   88.697   5.5277  120.111   5.2373 -31.41400 7.614760 
1 1 1   22   15    5 o   17.780   3.9291   19.015   5.6137   16.544   5.4988 2.471270 7.858180 
1 1 1   22   15    6 o   48.101   2.5616   57.640   3.1719   38.563   4.0233 19.07639 5.123255 
1 1 1   22   15    7 o   83.767   2.9511   85.230   3.9080   82.303   4.4230 2.927269 5.902153 
1 1 1   22   15    8 o   11.326   3.5410   9.7977   4.5954   12.855   5.3886 -3.057397 7.082041 
1 1 1   22   15    9 o   28.773   3.7475   27.198   5.5349   30.349   5.0537 -3.150881 7.494958 
1 1 1   22   15   10 o   30.392   3.6629   24.573   5.7602   36.211   4.5265 -11.63825 7.325896 
1 1 1   22   15   11 o   26.376   3.6565   14.590   5.8163   38.161   4.4327 -23.57133 7.312909 
1 1 1   22   15   12 f   31.367   3.6680   31.056   5.5401   31.678   4.8088 -0.6220684 7.336069 
1 1 1   22   15   13 f   13.368   4.1499   14.125   6.0303   12.611   5.7030 1.513755 8.299862 
1 1 1   22   15   14 o   40.078   4.2077   20.965   7.3223   59.191   4.1478 -38.22672 8.415478 
1 1 1   22   15   15 o   60.337   3.4658   57.281   4.7852   63.392   5.0149 -6.110813 6.931649 
1 1 1   22   15   16 o   51.419   3.6217   50.962   4.9164   51.876   5.3194 -0.9135284 7.243419 
1 1 1   22   15   17 o   51.158   4.5339   18.704   7.5741   83.612   4.9858 -64.90813 9.067840 
1 1 1   22   15   18 o   62.519   3.5815   57.414   5.0443   67.625   5.0857 -10.21045 7.163071 
1 1 1   22   15   19 o   27.964   5.5068   20.213   7.4134   35.715   8.1450 -15.50162 11.01358 
1 1 1   22   15   20 o   20.571   5.4543   19.121   7.1631   22.021   8.2272 -2.899609 10.90858 
1 1 1   22   15   21 o   19.238   5.4001   17.805   7.4971   20.670   7.7742 -2.865381 10.80020 
1 1 1   22   15   22 o   53.138   3.9887   51.575   5.7525   54.700   5.5270 -3.125935 7.977418 
1 1 1   22   15   23 o   33.993   4.9139   19.878   7.7609   48.107   6.0293 -28.22948 9.827745 
1 1 1   22   15   24 o   26.220   5.7627   30.824   7.9995   21.616   8.2971 9.208485 11.52537 
1 1 1   22   15   25 o   16.646   5.0752   17.076   7.1541   16.216   7.2008 0.8606300 10.15050 
1 1 1   22   15   26 o   19.566   5.5505   21.147   8.0553   17.985   7.6383 3.161863 11.10099 
1 1 1   22   15   27 o   15.476   4.9686   15.106   6.8784   15.846   7.1718 -0.7408638 9.937177 
1 1 1   22   16    0 o   16.523   3.0511   14.936   4.6275   18.111   3.9777 -3.174764 6.102113 
1 1 1   22   16    1 o   31.475   3.0379   17.141   5.2276   45.809   3.0964 -28.66762 6.075819 
1 1 1   22   16    2 f   31.802   2.4552   27.694   3.6991   35.910   3.2294 -8.216087 4.910439 
1 1 1   22   16    3 o   93.467   3.3195   97.277   3.9503   89.658   5.3359 7.618225 6.639000 
1 1 1   22   16    4 o   97.421   3.4244  100.835   3.9689   94.008   5.5816 6.826538 6.848856 
1 1 1   22   16    5 o   42.600   2.4885   43.767   3.1807   41.433   3.8280 2.334343 4.976997 
1 1 1   22   16    6 o   45.531   2.4100   43.297   3.2334   47.765   3.5745 -4.468307 4.819924 
1 1 1   22   16    7 o   42.593   2.8817   28.444   4.7152   56.741   3.3140 -28.29679 5.763312 
1 1 1   22   16    8 o   26.674   3.5298   20.537   5.6434   32.810   4.2416 -12.27285 7.059697 
1 1 1   22   16    9 o   25.043   4.3887   20.265   5.9633   29.821   6.4407 -9.555687 8.777437 
1 1 1   22   16   10 o   15.701   4.1317   13.658   5.5606   17.745   6.1125 -4.087708 8.263381 
1 1 1   22   16   11 o   32.215   3.7417   16.762   6.4437   47.668   3.8053 -30.90608 7.483433 
1 1 1   22   16   12 o   15.803   4.3806   17.265   6.4327   14.342   5.9480 2.923091 8.761170 
1 1 1   22   16   13 f   26.216   4.5571   25.545   6.8524   26.888   6.0093 -1.343134 9.114138 
1 1 1   22   16   14 o   34.131   3.7402   13.157   5.9527   55.104   4.5299 -41.94743 7.480302 
1 1 1   22   16   15 o   41.716   3.6393   40.635   4.8782   42.798   5.4018 -2.162510 7.278533 
1 1 1   22   16   16 o   20.600   4.4558   13.271   6.0010   27.929   6.5883 -14.65882 8.911687 
1 1 1   22   16   17 o   37.540   4.0903   42.318   4.7540   32.762   6.6575 9.556149 8.180645 
1 1 1   22   16   18 o   23.291   4.5840   15.514   6.7480   31.067   6.2062 -15.55273 9.167955 
1 1 1   22   16   19 o   14.394   4.4887   14.344   6.4111   14.443   6.2842 -0.9909344E-01 8.977358 
1 1 1   22   16   20 o   19.913   5.1014   15.163   6.7112   24.663   7.6848 -9.499493 10.20278 
1 1 1   22   16   21 o   16.221   4.9108   17.149   7.2898   15.293   6.5819 1.855426 9.821566 
1 1 1   22   16   22 o   29.164   4.7112   16.324   7.1352   42.004   6.1540 -25.68034 9.422428 
1 1 1   22   16   23 o   37.450   5.1731   33.008   8.0004   41.893   6.5603 -8.884769 10.34622 
1 1 1   22   16   24 o   27.734   6.6434   27.716   10.279   27.752   8.4191 -0.3648949E-01 13.28685 
1 1 1   22   16   25 o   17.755   5.3720   16.782   7.3110   18.729   7.8730 -1.947018 10.74408 
1 1 1   22   16   26 o   18.991   5.6021   17.162   7.2961   20.819   8.5029 -3.657600 11.20413 
1 1 1   22   16   27 o   18.059   5.4658   16.172   7.2576   19.945   8.1748 -3.772890 10.93163 
1 1 1   22   17    0 o   60.766   2.1463   63.040   1.9958   58.492   3.8005 4.548550 4.292689 
1 1 1   22   17    1 o   29.128   2.8846   15.588   5.1458   42.668   2.6086 -27.07990 5.769263 
1 1 1   22   17    2 o   17.336   2.7716   8.7500   4.0244   25.922   3.8119 -17.17225 5.543137 
1 1 1   22   17    3 o   40.708   2.7569   42.035   4.2607   39.381   3.4999 2.654308 5.513897 
1 1 1   22   17    4 o   25.268   3.2036   26.870   4.0260   23.666   4.9844 3.204336 6.407282 
1 1 1   22   17    5 o   16.141   3.7508   16.515   5.2204   15.768   5.3872 0.7466335 7.501596 
1 1 1   22   17    6 o   14.983   3.8980   11.678   4.9865   18.287   5.9928 -6.609116 7.796072 
1 1 1   22   17    7 o   23.533   3.9924   23.479   5.5509   23.587   5.7397 -0.1082020 7.984760 
1 1 1   22   17    8 o   35.078   2.8198   33.860   4.0006   36.297   3.9750 -2.436375 5.639628 
1 1 1   22   17    9 o   51.009   4.0944   20.494   7.4604   81.523   3.3761 -61.02943 8.188728 
1 1 1   22   17   10 o   47.487   2.8650   49.037   4.1432   45.936   3.9580 3.101612 5.729918 
1 1 1   22   17   11 o   19.028   4.3093   14.121   5.8061   23.934   6.3694 -9.813174 8.618602 
1 1 1   22   17   12 o   36.405   3.4370   35.968   4.9633   36.842   4.7559 -0.8735123 6.874057 
1 1 1   22   17   13 o   41.736   4.0458   27.064   6.8949   56.408   4.2348 -29.34380 8.091600 
1 1 1   22   17   14 o   99.532   4.0781  102.382   5.6890   96.681   5.8445 5.701508 8.156142 
1 1 1   22   17   15 o   36.624   4.1279   21.330   7.0348   51.919   4.3210 -30.58863 8.255894 
1 1 1   22   17   16 f   29.284   4.4222   33.237   5.3930   25.330   7.0099 7.907076 8.844378 
1 1 1   22   17   17 o   42.614   4.5887   19.839   7.7141   65.390   4.9716 -45.55154 9.177404 
1 1 1   22   17   18 o   39.515   4.0621   45.859   4.9606   33.171   6.4339 12.68879 8.124208 
1 1 1   22   17   19 o   33.355   4.1115   16.182   6.9726   50.528   4.3588 -34.34661 8.222935 
1 1 1   22   17   20 o   29.923   4.7522   24.725   7.7257   35.121   5.5360 -10.39588 9.504404 
1 1 1   22   17   21 o   18.756   5.1089   20.590   7.5988   16.922   6.8310 3.668337 10.21786 
1 1 1   22   17   22 o   36.195   4.6575   19.167   7.7259   53.223   5.2038 -34.05614 9.314975 
1 1 1   22   17   23 o   57.804   4.0323   61.009   5.7843   54.600   5.6195 6.408245 8.064579 
1 1 1   22   17   24 o   14.710   4.7455   14.667   6.7593   14.754   6.6625 -0.8707428E-01 9.490930 
1 1 1   22   17   25 o   15.766   4.8507   12.924   6.2051   18.608   7.4576 -5.684736 9.701496 
1 1 1   22   17   26 o   22.819   6.0196   24.602   8.5455   21.035   8.4804 3.566620 12.03918 
1 1 1   22   17   27 o   13.818   4.5504   12.476   6.0806   15.160   6.7712 -2.683430 9.100741 
1 1 1   22   18    0 o   37.381   1.4959   38.675   1.8938   36.086   2.3161 2.589046 2.991784 
1 1 1   22   18    1 o   42.378   1.8504   42.607   2.1507   42.150   3.0117 0.4567490 3.700791 
1 1 1   22   18    2 o   25.816   2.8583   21.016   4.7000   30.615   3.2541 -9.599159 5.716588 
1 1 1   22   18    3 o   29.186   3.1836   14.147   5.3896   44.225   3.3901 -30.07787 6.367159 
1 1 1   22   18    4 o   47.071   2.4268   48.763   3.0997   45.380   3.7349 3.382946 4.853616 
1 1 1   22   18    5 o   25.238   3.4799   17.938   5.6063   32.539   4.1240 -14.60139 6.959733 
1 1 1   22   18    6 o   45.803   2.4499   43.686   3.3099   47.920   3.6127 -4.233772 4.899723 
1 1 1   22   18    7 f   26.199   3.5056   17.466   5.7813   34.931   3.9667 -17.46500 7.011275 
1 1 1   22   18    8 o   15.106   4.0465   14.709   5.5675   15.503   5.8737 -0.7949238 8.093046 
1 1 1   22   18    9 o   63.757   3.4574   40.631   5.7426   86.883   3.8518 -46.25159 6.914789 
1 1 1   22   18   10 o   59.171   2.8534   58.512   4.1657   59.829   3.9007 -1.316704 5.706879 
1 1 1   22   18   11 o   30.052   3.8762   17.004   6.5120   43.101   4.2063 -26.09643 7.752344 
1 1 1   22   18   12 o   59.762   2.9974   64.176   3.9698   55.349   4.4920 8.827812 5.994838 
1 1 1   22   18   13 o   48.433   4.3217   20.823   7.5148   76.043   4.2703 -55.22039 8.643348 
1 1 1   22   18   14 o   19.248   4.7572   21.297   6.6768   17.199   6.7782 4.098461 9.514371 
1 1 1   22   18   15 o   17.890   4.6685   16.261   6.5782   19.519   6.6262 -3.258139 9.337019 
1 1 1   22   18   16 o   37.147   4.3797   23.193   7.3002   51.100   4.8410 -27.90667 8.759450 
1 1 1   22   18   17 o   68.315   3.5357   67.856   5.1348   68.774   4.8620 -0.9183578 7.071422 
1 1 1   22   18   18 o   34.365   4.3065   22.970   7.2099   45.760   4.7120 -22.78990 8.613072 
1 1 1   22   18   19 o   20.800   7.7362   20.800   7.7362  ?   ?       ?      ? 
1 1 1   22   18   20 o   18.156   4.9791   19.902   7.4374   16.409   6.6220 3.493328 9.958193 
1 1 1   22   18   21 o   15.954   4.7425   14.642   6.5009   17.266   6.9068 -2.624407 9.484991 
1 1 1   22   18   22 o   16.366   4.9043   14.626   6.8091   18.106   7.0600 -3.480504 9.808517 
1 1 1   22   18   23 o   15.562   4.8432   18.310   7.6059   12.813   5.9980 5.497204 9.686348 
1 1 1   22   18   24 o   24.617   5.2116   18.397   7.7316   30.838   6.9906 -12.44045 10.42329 
1 1 1   22   18   25 o   17.455   5.5470   15.691   7.1266   19.218   8.5022 -3.526331 11.09392 
1 1 1   22   18   26 o   18.340   5.2894   14.689   6.7049   21.990   8.1827 -7.300973 10.57882 
1 1 1   22   18   27 o   20.306   5.3057   12.605   6.0449   28.007   8.7212 -15.40174 10.61134 
1 1 1   22   19    0 o   23.166   2.2695   23.600   2.6130   22.732   3.7114 0.8683834 4.538970 
1 1 1   22   19    1 o   41.077   2.2318   43.360   3.2016   38.794   3.1103 4.565704 4.463614 
1 1 1   22   19    2 o   40.860   1.9016   41.450   2.2660   40.270   3.0545 1.180363 3.803233 
1 1 1   22   19    3 o   21.776   4.5128   22.566   7.1718   20.986   5.4797 1.580545 9.025588 
1 1 1   22   19    4 o   19.660   3.7404   17.816   5.3982   21.504   5.1790 -3.688290 7.480812 
1 1 1   22   19    5 o   39.346   2.4817   40.193   3.4340   38.500   3.5838 1.692219 4.963424 
1 1 1   22   19    6 o   60.295   3.8381   34.949   6.3499   85.641   4.3129 -50.69217 7.676120 
1 1 1   22   19    7 o   52.060   2.6439   50.743   3.4324   53.376   4.0224 -2.632950 5.287834 
1 1 1   22   19    8 o   29.691   3.4599   15.607   5.7892   43.776   3.7908 -28.16921 6.919837 
1 1 1   22   19    9 o   56.809   3.2459   45.569   4.6156   68.050   4.5650 -22.48132 6.491764 
1 1 1   22   19   10 o   67.130   2.6453   69.882   3.4745   64.379   3.9898 5.503326 5.290678 
1 1 1   22   19   11 f   45.345   3.8773   16.203   6.6728   74.487   3.9506 -58.28422 7.754586 
1 1 1   22   19   12 o   65.341   3.1309   50.282   4.9200   80.399   3.8736 -30.11704 6.261855 
1 1 1   22   19   13 o   57.863   3.2017   61.910   4.2409   53.817   4.7978 8.093037 6.403418 
1 1 1   22   19   14 o   14.878   4.4129   13.714   6.0514   16.041   6.4245 -2.327605 8.825754 
1 1 1   22   19   15 o   29.445   4.4981   22.448   7.2508   36.442   5.3253 -13.99398 8.996264 
1 1 1   22   19   16 o   34.020   4.4132   40.616   5.2128   27.424   7.1228 13.19172 8.826488 
1 1 1   22   19   17 o   17.599   4.9084   15.675   6.5995   19.523   7.2674 -3.848105 9.816773 
1 1 1   22   19   18 o   28.986   4.4084   16.717   7.0415   41.254   5.3059 -24.53705 8.816719 
1 1 1   22   19   19 o   55.758   3.6519   54.513   4.9977   57.004   5.3262 -2.490788 7.303773 
1 1 1   22   19   20 o   19.125   4.6208   13.091   6.1095   25.159   6.9341 -12.06849 9.241664 
1 1 1   22   19   21 o   25.159   5.1597   24.112   7.5182   26.206   7.0687 -2.093996 10.31941 
1 1 1   22   19   22 o   16.371   4.6960   20.778   7.5241   11.965   5.6213 8.813524 9.392095 
1 1 1   22   19   23 f   34.048   5.0219   32.383   7.6356   35.713   6.5250 -3.330448 10.04379 
1 1 1   22   19   24 o   25.280   5.3392   19.090   7.9294   31.469   7.1521 -12.37855 10.67844 
1 1 1   22   19   25 o   17.846   5.0171   13.938   6.5179   21.754   7.6291 -7.815134 10.03426 
1 1 1   22   19   26 o   24.393   8.5405   24.393   8.5405  ?   ?       ?      ? 
1 1 1   22   19   27 o   15.116   4.8856   13.578   6.4900   16.654   7.3046 -3.076350 9.771218 
1 1 1   22   20    0 o   34.468   2.0179   36.155   2.5223   32.780   3.1504 3.374905 4.035780 
1 1 1   22   20    1 o   32.117   2.1161   29.339   2.6695   34.896   3.2841 -5.556929 4.232257 
1 1 1   22   20    2 o   49.813   2.1428   44.695   2.7739   54.931   3.2667 -10.23529 4.285553 
1 1 1   22   20    3 o   51.354   2.0710   54.109   2.5037   48.600   3.2996 5.509155 4.141950 
1 1 1   22   20    4 f   34.549   3.4461   36.844   5.9076   32.254   3.5502 4.590549 6.892251 
1 1 1   22   20    5 o   30.961   3.3147   17.319   5.8310   44.604   3.1540 -27.28431 6.629368 
1 1 1   22   20    6 o   69.569   2.7966   67.830   3.6490   71.308   4.2391 -3.478294 5.593289 
1 1 1   22   20    7 o   14.360   3.9995   14.595   5.6118   14.125   5.7000 0.4698439 7.998958 
1 1 1   22   20    8 o   37.928   3.4439   14.340   5.9052   61.517   3.5454 -47.17728 6.887796 
1 1 1   22   20    9 o   33.642   3.6443   17.201   6.3451   50.083   3.5864 -32.88252 7.288543 
1 1 1   22   20   10 o   64.297   2.7343   63.419   3.7131   65.174   4.0147 -1.755695 5.468531 
1 1 1   22   20   11 o   35.241   3.4117   33.820   5.0363   36.662   4.6038 -2.841869 6.823435 
1 1 1   22   20   12 o   19.937   4.5532   17.720   6.3289   22.154   6.5478 -4.434071 9.106489 
1 1 1   22   20   13 o   22.901   4.7094   18.130   6.6409   27.672   6.6792 -9.541485 9.418813 
1 1 1   22   20   14 o   39.216   3.5278   40.987   4.4440   37.444   5.4803 3.542736 7.055679 
1 1 1   22   20   15 o   22.786   4.8028   24.434   6.5883   21.139   6.9902 3.294775 9.605653 
1 1 1   22   20   16 o   27.638   3.6822   11.083   5.2882   44.192   5.1255 -33.10931 7.364464 
1 1 1   22   20   17 o   15.911   4.7318   15.982   6.6998   15.840   6.6836 0.1419802 9.463511 
1 1 1   22   20   18 o   17.486   4.9731   18.693   7.4343   16.279   6.6075 2.414282 9.946266 
1 1 1   22   20   19 o   17.821   5.0555   16.886   6.8557   18.756   7.4317 -1.869734 10.11093 
1 1 1   22   20   20 o   26.478   4.9169   19.037   7.5192   33.919   6.3375 -14.88201 9.833753 
1 1 1   22   20   21 o   33.910   4.7389   20.756   7.8322   47.065   5.3370 -26.30957 9.477740 
1 1 1   22   20   22 o   17.107   5.0400   15.595   6.8033   18.620   7.4377 -3.024658 10.07995 
1 1 1   22   20   23 o   24.660   6.4532   25.203   10.150   24.116   7.9718 1.086550 12.90638 
1 1 1   22   20   24 o   12.538   4.2402   12.715   6.1459   12.362   5.8435 0.3527040 8.480427 
1 1 1   22   20   25 o   13.741   4.5794   13.967   6.5878   13.515   6.3628 0.4518185 9.158827 
1 1 1   22   20   26 o   16.389   5.1630   17.298   7.5642   15.479   7.0291 1.819003 10.32595 
1 1 1   22   21    0 o   25.965   2.3752   27.025   2.8382   24.906   3.8094 2.119125 4.750415 
1 1 1   22   21    1 o   23.835   2.7712   24.747   3.2668   22.923   4.4774 1.823782 5.542485 
1 1 1   22   21    2 o   50.147   2.1006   50.185   2.5485   50.110   3.3398 0.7514572E-01 4.201141 
1 1 1   22   21    3 o   26.419   2.5222   26.362   3.1446   26.476   3.9442 -0.1143742 5.044370 
1 1 1   22   21    4 o   33.828   2.4705   25.350   3.3916   42.306   3.5932 -16.95613 4.941064 
1 1 1   22   21    5 f   24.988   3.3567   23.227   5.4569   26.750   3.9106 -3.522346 6.713469 
1 1 1   22   21    6 o   19.592   3.8658   21.085   5.6309   18.100   5.2983 2.985613 7.731667 
1 1 1   22   21    7 o   34.855   2.9365   35.027   4.2661   34.684   4.0363 0.3428307 5.872961 
1 1 1   22   21    8 o   29.217   3.8704   25.072   6.4254   33.363   4.3166 -8.290710 7.740740 
1 1 1   22   21    9 o   14.959   4.1847   12.625   5.4743   17.293   6.3307 -4.667726 8.369387 
1 1 1   22   21   10 o   15.488   4.1953   17.527   5.9993   13.448   5.8661 4.078388 8.390641 
1 1 1   22   21   11 o   14.360   4.0964   17.387   6.3605   11.333   5.1639 6.053762 8.192808 
1 1 1   22   21   12 o   14.140   4.1507   13.235   5.6374   15.046   6.0936 -1.811111 8.301313 
1 1 1   22   21   13 o   42.043   3.2298   47.154   4.1461   36.933   4.9534 10.22095 6.459643 
1 1 1   22   21   14 o   26.039   4.1784   16.829   6.5480   35.248   5.1922 -18.41926 8.356799 
1 1 1   22   21   15 o   18.678   4.3991   12.400   5.5855   24.956   6.7978 -12.55547 8.798165 
1 1 1   22   21   16 o   38.001   4.3859   24.081   7.0241   51.921   5.2544 -27.83977 8.771897 
1 1 1   22   21   17 o   23.426   4.7880   24.444   6.5449   22.408   6.9904 2.035425 9.576041 
1 1 1   22   21   18 o   17.139   4.8620   17.298   6.9564   16.981   6.7946 0.3169365 9.724037 
1 1 1   22   21   19 o   21.712   4.9226   16.050   6.6994   27.375   7.2142 -11.32415 9.845127 
1 1 1   22   21   20 o   19.080   5.0622   15.796   6.9069   22.365   7.4025 -6.568948 10.12437 
1 1 1   22   21   21 o   16.934   5.0067   19.667   7.8301   14.201   6.2414 5.465690 10.01330 
1 1 1   22   21   22 o   15.935   4.9236   15.249   6.9041   16.620   7.0214 -1.371210 9.847168 
1 1 1   22   21   23 o   16.872   5.0295   17.121   7.2632   16.623   6.9590 0.4985714 10.05897 
1 1 1   22   21   24 o   18.044   4.9380   11.533   5.6752   24.555   8.0825 -13.02160 9.876000 
1 1 1   22   21   25 o   21.465   5.5552   17.559   7.6400   25.371   8.0667 -7.811590 11.11038 
1 1 1   22   21   26 o   15.187   4.9736   14.893   6.9090   15.482   7.1562 -0.5884962 9.947175 
1 1 1   22   22    0 o   24.861   3.6898   24.861   3.6898  ?   ?       ?      ? 
1 1 1   22   22    1 o   11.378   3.2217   11.224   4.5968   11.532   4.5151 -0.3077688 6.443318 
1 1 1   22   22    2 o   32.735   2.3241   31.353   3.0672   34.116   3.4925 -2.763035 4.648152 
1 1 1   22   22    3 o   28.729   2.7793   24.143   4.4015   33.315   3.3948 -9.172115 5.558535 
1 1 1   22   22    4 o   16.233   3.2977   19.984   4.1695   12.482   5.1104 7.502216 6.595486 
1 1 1   22   22    5 o   10.730   3.1567   8.1550   3.8084   13.306   5.0353 -5.150899 6.313307 
1 1 1   22   22    6 o   17.658   3.6153   14.025   4.8921   21.292   5.3242 -7.267283 7.230505 
1 1 1   22   22    7 o   37.974   2.7518   35.285   4.3851   40.664   3.3258 -5.379349 5.503617 
1 1 1   22   22    8 o   12.573   3.8256   11.428   5.0964   13.718   5.7067 -2.290366 7.651172 
1 1 1   22   22    9 o   16.834   4.1428   12.987   5.6190   20.680   6.0891 -7.692451 8.285549 
1 1 1   22   22   10 o   19.798   4.6219   20.779   6.6124   18.816   6.4594 1.962313 9.243850 
1 1 1   22   22   11 o   25.928   5.4035   28.976   8.3396   22.879   6.8734 6.096310 10.80709 
1 1 1   22   22   12 f   25.105   4.3939   16.340   6.3629   33.871   6.0613 -17.53117 8.787821 
1 1 1   22   22   13 o   16.722   4.2783   11.075   5.2205   22.370   6.7795 -11.29512 8.556623 
1 1 1   22   22   14 o   20.740   4.8001   17.964   6.5796   23.516   6.9908 -5.552032 9.600150 
1 1 1   22   22   15 o   54.793   3.6483   48.553   4.8352   61.033   5.4646 -12.48017 7.296662 
1 1 1   22   22   16 o   18.456   4.7967   17.609   6.5498   19.302   7.0096 -1.692665 9.593417 
1 1 1   22   22   17 o   17.898   4.9259   16.219   6.5705   19.577   7.3408 -3.357843 9.851845 
1 1 1   22   22   18 o   33.484   4.0284   14.624   6.6403   52.345   4.5626 -37.72102 8.056705 
1 1 1   22   22   19 o   33.638   4.5525   17.967   7.3786   49.309   5.3345 -31.34265 9.104960 
1 1 1   22   22   20 o   46.390   4.7226   25.908   8.1313   66.872   4.8058 -40.96362 9.445283 
1 1 1   22   22   21 f   30.584   5.0669   24.774   7.5029   36.394   6.8117 -11.61997 10.13373 
1 1 1   22   22   22 o   18.637   5.0676   21.884   7.7002   15.390   6.5902 6.494502 10.13527 
1 1 1   22   22   23 o   15.582   4.8152   15.749   6.8341   15.416   6.7852 0.3324394 9.630344 
1 1 1   22   22   24 o   20.156   5.2528   15.762   7.1556   24.550   7.6919 -8.787182 10.50560 
1 1 1   22   22   25 o   16.701   4.8189   12.357   6.0491   21.046   7.5029 -8.688592 9.637706 
1 1 1   22   23    0 o   19.001   4.1070   19.001   4.1070  ?   ?       ?      ? 
1 1 1   22   23    1 o   21.273   3.3791   19.264   4.2494   23.283   5.2551 -4.019796 6.758246 
1 1 1   22   23    2 o   31.842   2.3463   27.658   3.2473   36.026   3.3875 -8.368135 4.692506 
1 1 1   22   23    3 o   29.094   2.6013   27.442   3.6677   30.745   3.6900 -3.302235 5.202694 
1 1 1   22   23    4 o   33.646   2.5473   28.905   3.6075   38.387   3.5975 -9.482176 5.094694 
1 1 1   22   23    5 o   15.895   3.6302   11.475   4.7430   20.316   5.4970 -8.841517 7.260372 
1 1 1   22   23    6 o   17.824   3.7753   15.909   5.0258   19.739   5.6349 -3.829980 7.550579 
1 1 1   22   23    7 o   27.708   2.8331   23.422   4.2375   31.994   3.7614 -8.571949 5.666103 
1 1 1   22   23    8 o   17.999   3.8851   10.521   4.9372   25.477   6.0000 -14.95565 7.770202 
1 1 1   22   23    9 o   18.861   4.1410   13.460   5.7725   24.261   5.9388 -10.80116 8.281966 
1 1 1   22   23   10 o   24.569   3.7911   14.325   6.0741   34.814   4.5383 -20.48935 7.582282 
1 1 1   22   23   11 o   20.951   4.6129   16.355   6.2315   25.546   6.8033 -9.190796 9.225815 
1 1 1   22   23   12 o   37.136   4.3016   24.765   7.2230   49.507   4.6738 -24.74245 8.603271 
1 1 1   22   23   13 o   25.699   4.7868   24.602   6.5678   26.796   6.9654 -2.194424 9.573538 
1 1 1   22   23   14 o   27.628   4.5646   20.700   7.1650   34.557   5.6573 -13.85641 9.129203 
1 1 1   22   23   15 o   19.161   4.8752   19.304   6.7676   19.019   7.0192 0.2850227 9.750396 
1 1 1   22   23   16 o   19.273   4.7335   17.205   6.6907   21.341   6.6977 -4.135595 9.467005 
1 1 1   22   23   17 o   22.726   5.1331   21.073   7.1567   24.380   7.3605 -3.306061 10.26624 
1 1 1   22   23   18 o   17.079   4.7557   13.426   6.0188   20.732   7.3648 -7.306122 9.511383 
1 1 1   22   23   19 o   16.361   4.6489   12.839   5.9751   19.882   7.1238 -7.042838 9.297830 
1 1 1   22   23   20 o   23.750   4.9462   16.597   6.9545   30.902   7.0353 -14.30511 9.892456 
1 1 1   22   23   21 o   24.732   4.8991   16.857   7.0920   32.608   6.7607 -15.75136 9.798156 
1 1 1   22   23   22 o   22.154   5.3899   24.291   7.5755   20.016   7.6693 4.274734 10.77987 
1 1 1   22   23   23 o   19.362   5.4037   19.685   7.7959   19.039   7.4849 0.6462669 10.80737 
1 1 1   22   23   24 o   22.378   5.9860   22.795   8.7671   21.961   8.1528 0.8346748 11.97206 
1 1 1   22   23   25 o   23.195   5.5055   15.207   7.1280   31.182   8.3924 -15.97520 11.01094 
1 1 1   22   24    0 o   13.226   4.9241   13.226   4.9241  ?   ?       ?      ? 
1 1 1   22   24    1 o   19.077   4.4754   19.077   4.4754  ?   ?       ?      ? 
1 1 1   22   24    2 o   23.757   2.9682   26.834   3.3113   20.680   4.9270 6.154366 5.936347 
1 1 1   22   24    3 o   35.228   2.5612   35.858   2.9416   34.598   4.1936 1.259464 5.122388 
1 1 1   22   24    4 o   22.792   3.4035   17.767   4.9990   27.818   4.6200 -10.05120 6.806976 
1 1 1   22   24    5 o   18.030   3.5482   21.247   4.5669   14.812   5.4315 6.434882 7.096316 
1 1 1   22   24    6 o   29.234   2.8452   29.502   3.4252   28.965   4.5442 0.5369263 5.690466 
1 1 1   22   24    7 o   43.473   2.4643   45.338   2.9088   41.608   3.9788 3.730869 4.928673 
1 1 1   22   24    8 o   36.008   2.7594   41.038   2.9293   30.978   4.6773 10.06043 5.518847 
1 1 1   22   24    9 f   39.424   3.1693   37.084   4.8631   41.763   4.0656 -4.678238 6.338684 
1 1 1   22   24   10 o   41.622   3.1359   39.002   4.6367   44.243   4.2232 -5.241276 6.271742 
1 1 1   22   24   11 o   14.675   4.3999   14.573   6.1504   14.778   6.2935 -0.2054405 8.799728 
1 1 1   22   24   12 o   20.061   4.7497   19.336   6.5424   20.786   6.8874 -1.449457 9.499465 
1 1 1   22   24   13 o   28.701   4.5850   24.841   6.7587   32.561   6.1974 -7.720272 9.169958 
1 1 1   22   24   14 o   18.953   4.9411   18.463   6.7692   19.444   7.1996 -0.9809666 9.882148 
1 1 1   22   24   15 o   30.198   4.9030   31.718   6.4826   28.677   7.3574 3.040657 9.805927 
1 1 1   22   24   16 o   14.697   4.6363   14.182   6.1754   15.212   6.9169 -1.030055 9.272520 
1 1 1   22   24   17 o   14.140   4.3370   13.861   6.1401   14.418   6.1268 -0.5567198 8.674032 
1 1 1   22   24   18 o   21.817   7.3277  ?   ?    21.817   7.3277      ?      ? 
1 1 1   22   24   19 o   17.913   4.4501   12.854   5.9378   22.972   6.6299 -10.11808 8.900238 
1 1 1   22   24   20 o   14.077   4.4130   13.224   5.8984   14.930   6.5656 -1.705639 8.826007 
1 1 1   22   24   21 o   15.296   4.6671   14.658   6.5474   15.934   6.6527 -1.275810 9.334156 
1 1 1   22   24   22 o   13.468   4.3532   12.293   5.8293   14.644   6.4670 -2.351092 8.706497 
1 1 1   22   24   23 o   16.191   4.8168   13.037   6.1028   19.346   7.4541 -6.308782 9.633642 
1 1 1   22   24   24 o   15.982   4.9231   16.290   7.0185   15.673   6.9055 0.6176805 9.846128 
1 1 1   22   25    0 o   13.985   5.2525   13.985   5.2525  ?   ?       ?      ? 
1 1 1   22   25    1 o   16.935   5.0459   16.935   5.0459  ?   ?       ?      ? 
1 1 1   22   25    2 o   37.788   3.0527   37.788   3.0527  ?   ?       ?      ? 
1 1 1   22   25    3 o   13.882   3.5859   14.108   4.9396   13.656   5.1996 0.4515362 7.171856 
1 1 1   22   25    4 o   23.912   3.1584   22.797   4.3209   25.027   4.6079 -2.229801 6.316849 
1 1 1   22   25    5 o   25.821   3.1219   27.526   3.6478   24.115   5.0675 3.410862 6.243858 
1 1 1   22   25    6 o   41.594   2.3884   41.500   3.1609   41.688   3.5815 -0.1879807 4.776856 
1 1 1   22   25    7 o   28.735   3.2683   33.157   3.2685   24.313   5.6607 8.844137 6.536579 
1 1 1   22   25    8 o   29.952   3.3429   33.103   3.5277   26.801   5.6793 6.302286 6.685718 
1 1 1   22   25    9 o   42.653   2.5893   45.246   2.9719   40.060   4.2409 5.185890 5.178539 
1 1 1   22   25   10 o   12.496   3.7876   12.302   5.1270   12.690   5.5765 -0.3878660 7.575184 
1 1 1   22   25   11 o   15.102   4.2947   15.093   6.1888   15.111   5.9562 -0.1838112E-01 8.589384 
1 1 1   22   25   12 o   19.052   4.7927   18.356   6.6687   19.747   6.8854 -1.391043 9.585480 
1 1 1   22   25   13 o   17.968   4.8120   15.098   6.4305   20.838   7.1603 -5.740272 9.624029 
1 1 1   22   25   14 o   21.419   5.0446   19.657   6.7438   23.182   7.5042 -3.525446 10.08917 
1 1 1   22   25   15 o   35.914   4.3197   30.095   6.4073   41.733   5.7953 -11.63793 8.639405 
1 1 1   22   25   16 o   30.566   4.5462   26.300   6.6058   34.833   6.2479 -8.533070 9.092421 
1 1 1   22   25   17 o   26.943   5.1875   23.868   7.1444   30.018   7.5233 -6.149569 10.37510 
1 1 1   22   25   18 o   28.673   5.1219   27.928   6.9075   29.419   7.5644 -1.491026 10.24372 
1 1 1   22   25   19 o   15.768   4.7972   17.634   7.0359   13.903   6.5229 3.730955 9.594352 
1 1 1   22   25   20 o   24.296   5.7743   22.471   9.1323   26.121   7.0689 -3.649683 11.54856 
1 1 1   22   25   21 o   19.216   4.9223   13.098   6.1108   25.333   7.7184 -12.23420 9.844560 
1 1 1   22   25   22 o   26.659   4.9454   16.951   7.0681   36.368   6.9188 -19.41697 9.890794 
1 1 1   22   25   23 o   18.667   4.7266   11.755   5.6266   25.580   7.5965 -13.82522 9.453297 
1 1 1   22   26    0 o   10.381   4.6629   10.381   4.6629  ?   ?       ?      ? 
1 1 1   22   26    1 o   12.616   5.0181   12.616   5.0181  ?   ?       ?      ? 
1 1 1   22   26    2 o   28.314   3.3097   28.314   3.3097  ?   ?       ?      ? 
1 1 1   22   26    3 o   19.337   3.4775   19.634   4.6518   19.039   5.1705 0.5950794 6.955081 
1 1 1   22   26    4 o   16.152   3.7010   16.359   4.9859   15.945   5.4709 0.4142218 7.401996 
1 1 1   22   26    5 o   18.346   3.6671   20.530   4.8749   16.162   5.4795 4.367531 7.334114 
1 1 1   22   26    6 o   16.349   3.7685   19.355   5.0396   13.343   5.6045 6.012445 7.537090 
1 1 1   22   26    7 o   37.003   2.6356   38.311   3.1436   35.695   4.2313 2.615997 5.271215 
1 1 1   22   26    8 o   41.031   2.4760   41.636   2.9873   40.425   3.9495 1.210300 4.952013 
1 1 1   22   26    9 o   17.264   4.0707   16.053   5.5253   18.475   5.9795 -2.422577 8.141437 
1 1 1   22   26   10 o   16.677   3.8912   19.598   5.3460   13.757   5.6557 5.841044 7.782478 
1 1 1   22   26   11 o   21.237   3.7303   21.095   4.6968   21.378   5.7966 -0.2823582 7.460621 
1 1 1   22   26   12 o   14.022   4.2058   12.207   5.7294   15.838   6.1587 -3.630791 8.411605 
1 1 1   22   26   13 o   13.692   4.1947   15.795   6.4763   11.589   5.3328 4.206038 8.389371 
1 1 1   22   26   14 o   26.296   4.2602   26.342   6.1983   26.251   5.8461 0.9135818E-01 8.520323 
1 1 1   22   26   15 o   19.607   5.0679   17.159   6.8579   22.054   7.4636 -4.895367 10.13590 
1 1 1   22   26   16 o   20.411   5.2338   18.682   7.1093   22.140   7.6831 -3.458086 10.46767 
1 1 1   22   26   17 f   19.390   5.2112   17.298   6.9408   21.482   7.7751 -4.183649 10.42247 
1 1 1   22   26   18 o   16.357   4.9352   12.803   5.9451   19.912   7.8792 -7.108408 9.870480 
1 1 1   22   26   19 f   16.598   4.8826   13.418   6.1451   19.778   7.5894 -6.359948 9.765296 
1 1 1   22   26   20 o   16.040   4.8966   14.875   6.5550   17.205   7.2758 -2.329432 9.793127 
1 1 1   22   26   21 o   21.944   5.5912   22.588   7.5148   21.299   8.2809 1.288223 11.18239 
1 1 1   22   26   22 o   15.462   4.7631   12.830   6.0782   18.095   7.3351 -5.264288 9.526184 
1 1 1   22   27    0 o   19.504   5.3536   19.504   5.3536  ?   ?       ?      ? 
1 1 1   22   27    1 o   22.948   4.9307   22.948   4.9307  ?   ?       ?      ? 
1 1 1   22   27    2 o   18.956   5.2532   18.956   5.2532  ?   ?       ?      ? 
1 1 1   22   27    3 o   9.4213   4.2801   9.4213   4.2801  ?   ?       ?      ? 
1 1 1   22   27    4 o   13.463   3.6641   13.787   5.0307   13.140   5.3286 0.6472549 7.328140 
1 1 1   22   27    5 o   13.630   3.6939   12.313   4.8864   14.948   5.5409 -2.635476 7.387757 
1 1 1   22   27    6 o   13.160   3.6458   11.150   4.5370   15.169   5.7081 -4.019198 7.291504 
1 1 1   22   27    7 o   15.926   4.0880   11.682   5.0072   20.170   6.4635 -8.488170 8.176099 
1 1 1   22   27    8 o   13.091   3.8009   12.443   5.1396   13.738   5.6012 -1.294793 7.601895 
1 1 1   22   27    9 o   29.327   3.1711   28.540   4.0717   30.114   4.8626 -1.574175 6.342246 
1 1 1   22   27   10 o   15.372   4.0437   12.748   5.2943   17.997   6.1136 -5.249289 8.087376 
1 1 1   22   27   11 o   19.158   4.1063   14.481   5.5118   23.836   6.0882 -9.355026 8.212567 
1 1 1   22   27   12 o   13.824   4.1053   12.699   5.5865   14.948   6.0171 -2.249280 8.210583 
1 1 1   22   27   13 o   13.806   4.1701   11.992   5.3566   15.621   6.3927 -3.628942 8.340294 
1 1 1   22   27   14 o   17.718   4.9182   18.435   7.4424   17.001   6.4316 1.433788 9.836351 
1 1 1   22   27   15 o   30.207   3.9261   14.008   6.2570   46.405   4.7442 -32.39651 7.852277 
1 1 1   22   27   16 o   17.897   4.7002   16.012   6.5438   19.783   6.7490 -3.771126 9.400496 
1 1 1   22   27   17 o   19.696   5.0614   16.014   6.5010   23.377   7.7595 -7.362452 10.12284 
1 1 1   22   27   18 o   23.048   5.2140   17.777   6.9118   28.319   7.8085 -10.54159 10.42810 
1 1 1   22   27   19 o   16.205   4.8302   17.643   6.9290   14.767   6.7315 2.876232 9.660389 
1 1 1   22   27   20 o   19.230   5.1589   21.973   7.3378   16.487   7.2534 5.486063 10.31773 
1 1 1   22   27   21 o   19.269   5.3963   17.808   7.3193   20.730   7.9315 -2.922382 10.79259 
1 1 1   22   28    0 o   15.914   5.4795   15.914   5.4795  ?   ?       ?      ? 
1 1 1   22   28    1 o   13.231   5.3060   13.231   5.3060  ?   ?       ?      ? 
1 1 1   22   28    2 o   15.592   5.5476   15.592   5.5476  ?   ?       ?      ? 
1 1 1   22   28    3 f   18.957   5.6575   18.957   5.6575  ?   ?       ?      ? 
1 1 1   22   28    4 o   16.471   5.1520   16.471   5.1520  ?   ?       ?      ? 
1 1 1   22   28    5 o   25.307   3.6863   25.941   3.9763   24.673   6.2084 1.267851 7.372644 
1 1 1   22   28    6 o   18.829   3.6778   22.318   4.5509   15.339   5.7787 6.979564 7.355552 
1 1 1   22   28    7 o   17.124   3.7715   18.765   4.6589   15.483   5.9322 3.282487 7.542926 
1 1 1   22   28    8 o   14.194   3.9057   12.860   5.1755   15.529   5.8507 -2.669204 7.811366 
1 1 1   22   28    9 o   26.744   3.5757   22.643   5.2760   30.845   4.8277 -8.201820 7.151446 
1 1 1   22   28   10 o   11.544   3.6576   11.052   4.9166   12.036   5.4165 -0.9845314 7.315127 
1 1 1   22   28   11 o   19.446   3.9293   17.146   5.0406   21.746   6.0290 -4.599894 7.858554 
1 1 1   22   28   12 o   36.083   3.7479   36.381   5.8007   35.784   4.7474 0.5971489 7.495747 
1 1 1   22   28   13 o   29.468   5.3058   30.109   5.8516   28.827   8.8524 1.281427 10.61164 
1 1 1   22   28   14 o   40.702   2.6798   39.101   3.1716   42.302   4.3205 -3.200878 5.359632 
1 1 1   22   28   15 o   17.281   4.8497   18.859   7.4264   15.703   6.2392 3.156084 9.699427 
1 1 1   22   28   16 o   12.863   4.0991   13.666   6.0991   12.060   5.4783 1.606730 8.198228 
1 1 1   22   28   17 o   19.575   5.0255   20.490   7.2266   18.661   6.9858 1.828718 10.05110 
1 1 1   22   28   18 f   17.368   4.7071   14.591   6.3627   20.145   6.9385 -5.553486 9.414182 
1 1 1   22   28   19 o   16.047   4.8246   15.679   6.5984   16.415   7.0404 -0.7359457 9.649121 
1 1 1   22   28   20 o   13.403   4.3804   13.428   6.0866   13.378   6.3012 0.5006409E-01 8.760803 
1 1 1   22   29    0 o   13.691   5.4178   13.691   5.4178  ?   ?       ?      ? 
1 1 1   22   29    1 o   17.435   5.5569   17.435   5.5569  ?   ?       ?      ? 
1 1 1   22   29    2 o   24.679   5.0955   24.679   5.0955  ?   ?       ?      ? 
1 1 1   22   29    3 o   14.929   5.6269   14.929   5.6269  ?   ?       ?      ? 
1 1 1   22   29    4 o   11.973   5.2450   11.973   5.2450  ?   ?       ?      ? 
1 1 1   22   29    5 o   15.885   5.3168   15.885   5.3168  ?   ?       ?      ? 
1 1 1   22   29    6 o   11.546   3.5616   10.298   4.6325   12.794   5.4111 -2.495521 7.123241 
1 1 1   22   29    7 o   15.470   3.7041   18.473   5.2167   12.466   5.2601 6.007029 7.408227 
1 1 1   22   29    8 o   11.464   3.5678   12.363   5.1422   10.564   4.9471 1.798590 7.135554 
1 1 1   22   29    9 o   25.036   3.8858   27.089   5.0585   22.982   5.8999 4.106983 7.771543 
1 1 1   22   29   10 o   39.407   3.0455   41.121   3.9692   37.692   4.6201 3.428871 6.091010 
1 1 1   22   29   11 o   28.131   3.8047   33.314   4.4653   22.949   6.1615 10.36545 7.609419 
1 1 1   22   29   12 o   26.403   5.2893   23.837   6.0206   28.969   8.6982 -5.132202 10.57862 
1 1 1   22   29   13 o   15.588   3.9328   17.413   5.1867   13.763   5.9133 3.650405 7.865692 
1 1 1   22   29   14 o   15.026   4.2466   13.722   5.7769   16.330   6.2260 -2.608054 8.493274 
1 1 1   22   29   15 o   12.566   3.7018   13.577   5.0785   11.554   5.3873 2.023183 7.403685 
1 1 1   22   29   16 o   14.668   4.7793   12.414   5.6341   16.921   7.7215 -4.507273 9.558524 
1 1 1   22   29   17 o   16.573   4.8139   16.365   7.0630   16.782   6.5427 -0.4163361 9.627714 
1 1 1   22   29   18 o   20.257   5.0167   22.374   7.1225   18.141   7.0668 4.232252 10.03342 
1 1 1   22   30    4 o   18.209   5.7001   18.209   5.7001  ?   ?       ?      ? 
1 1 1   22   30    5 o   22.775   4.8027   22.775   4.8027  ?   ?       ?      ? 
1 1 1   22   30    6 o   15.849   5.3294   15.849   5.3294  ?   ?       ?      ? 
1 1 1   22   30    7 o   15.312   4.0004   11.874   5.2698   18.750   6.0202 -6.875336 8.000798 
1 1 1   22   30    8 o   13.838   4.0261   13.902   5.6596   13.775   5.7278 0.1266985 8.052268 
1 1 1   22   30    9 o   14.868   4.0542   15.058   5.8457   14.679   5.6191 0.3790579 8.108449 
1 1 1   22   30   10 o   13.793   4.1397   14.932   6.2033   12.654   5.4834 2.277428 8.279446 
1 1 1   22   30   11 f   16.567   4.5793   17.120   6.6871   16.014   6.2580 1.105314 9.158580 
1 1 1   22   30   12 o   21.886   4.4148   23.676   6.1424   20.095   6.3430 3.581097 8.829619 
1 1 1   22   30   13 o   16.439   4.3905   15.578   6.1307   17.300   6.2864 -1.722860 8.780908 
1 1 1   22   30   14 f   14.328   4.1898   13.836   5.8537   14.819   5.9961 -0.9826384 8.379699 
1 1 1   22   30   15 o   20.931   4.4587   16.823   6.3236   25.039   6.2874 -8.215956 8.917359 
1 1 1   23   -9    0 o   23.572   4.0108   27.956   4.3413   19.188   6.7452 8.767885 8.021520 
1 1 1   23   -9    1 o   13.517   4.3019   15.739   6.8112   11.295   5.2568 4.444078 8.603797 
1 1 1   23   -8    0 o   13.725   4.3746   14.323   6.3867   13.128   5.9798 1.195054 8.749166 
1 1 1   23   -8    1 o   13.177   4.2589   12.712   5.9564   13.642   6.0887 -0.9298067 8.517701 
1 1 1   23   -8    2 f   13.562   4.2579   12.687   5.9819   14.436   6.0608 -1.748403 8.515702 
1 1 1   23   -8    3 o   14.867   4.1741   14.023   5.3705   15.712   6.3913 -1.688392 8.348120 
1 1 1   23   -8    4 o   21.230   5.0024   16.734   7.2165   25.726   6.9296 -8.992142 10.00486 
1 1 1   23   -8    5 o   31.527   5.3872   28.653   8.3997   34.401   6.7477 -5.747934 10.77431 
1 1 1   23   -7    0 f   16.437   4.6539   14.857   6.5152   18.017   6.6474 -3.160745 9.307872 
1 1 1   23   -7    1 o   15.847   4.6699   18.685   7.2079   13.009   5.9395 5.676485 9.339784 
1 1 1   23   -7    2 o   16.187   4.5143   13.312   6.1778   19.061   6.5839 -5.749473 9.028508 
1 1 1   23   -7    3 o   20.835   5.1764   21.234   7.6702   20.437   6.9533 0.7966461 10.35278 
1 1 1   23   -7    4 o   16.974   4.9492   17.517   7.3178   16.431   6.6654 1.085632 9.898360 
1 1 1   23   -7    5 o   14.147   4.5495   13.226   6.2429   15.069   6.6196 -1.842512 9.099039 
1 1 1   23   -7    6 o   15.601   4.8580   16.313   7.2139   14.890   6.5085 1.423398 9.715957 
1 1 1   23   -7    7 o   15.432   4.7703   14.412   6.7167   16.453   6.7755 -2.040734 9.540514 
1 1 1   23   -7    8 o   19.019   5.4546   17.707   7.6845   20.330   7.7433 -2.623018 10.90918 
1 1 1   23   -6    0 o   16.103   4.5430   15.642   6.2030   16.564   6.6391 -0.9218225 9.085985 
1 1 1   23   -6    1 o   14.789   4.5084   16.454   6.8699   13.124   5.8402 3.330269 9.016883 
1 1 1   23   -6    2 o   14.014   4.3735   16.912   7.0169   11.116   5.2223 5.795463 8.746991 
1 1 1   23   -6    3 o   13.317   4.0544   12.812   5.2001   13.821   6.2220 -1.008878 8.108891 
1 1 1   23   -6    4 o   15.118   4.7025   13.522   6.3014   16.715   6.9818 -3.192389 9.404919 
1 1 1   23   -6    5 o   21.579   5.2917   19.512   7.6933   23.645   7.2679 -4.132656 10.58343 
1 1 1   23   -6    6 o   28.206   4.4645   29.396   5.5361   27.016   7.0057 2.379654 8.929024 
1 1 1   23   -6    7 o   21.490   5.2893   18.093   7.7237   24.888   7.2284 -6.795185 10.57855 
1 1 1   23   -6    8 o   15.086   4.7776   15.140   6.9790   15.032   6.5265 0.1078005 9.555171 
1 1 1   23   -6    9 o   25.839   6.2041   27.054   8.9327   24.624   8.6122 2.429956 12.40818 
1 1 1   23   -6   10 o   21.801   5.9795   20.213   8.4166   23.388   8.4959 -3.175776 11.95909 
1 1 1   23   -5    0 o   16.547   4.2967   20.401   6.4568   12.692   5.6705 7.708871 8.593320 
1 1 1   23   -5    1 o   23.572   4.2126   22.753   5.0366   24.390   6.7539 -1.637217 8.425138 
1 1 1   23   -5    2 o   29.345   4.2702   37.797   4.8050   20.894   7.0605 16.90339 8.540439 
1 1 1   23   -5    3 o   27.993   4.9522   30.979   7.0719   25.007   6.9344 5.971973 9.904422 
1 1 1   23   -5    4 o   19.004   4.4816   16.212   5.6528   21.796   6.9560 -5.583963 8.963232 
1 1 1   23   -5    5 o   15.077   4.7240   15.571   6.9663   14.584   6.3824 0.9866304 9.448008 
1 1 1   23   -5    6 o   22.324   5.4530   20.572   7.9943   24.077   7.4184 -3.505152 10.90600 
1 1 1   23   -5    7 o   15.289   4.5238   14.809   6.0369   15.770   6.7390 -0.9611702 9.047566 
1 1 1   23   -5    8 o   17.595   4.9561   15.185   6.4810   20.004   7.4998 -4.819099 9.912127 
1 1 1   23   -5    9 o   24.683   5.7138   27.754   8.6508   21.611   7.4668 6.143017 11.42756 
1 1 1   23   -5   10 o   15.898   5.0038   19.611   8.1994   12.185   5.7376 7.426231 10.00756 
1 1 1   23   -5   11 o   17.070   4.7437   18.038   6.5994   16.102   6.8160 1.935444 9.487401 
1 1 1   23   -5   12 o   13.308   4.2225   14.083   6.0951   12.532   5.8452 1.551831 8.444903 
1 1 1   23   -4    0 o   26.893   4.3285   24.292   5.9585   29.494   6.2801 -5.202391 8.656988 
1 1 1   23   -4    1 o   37.374   3.7229   44.658   3.9551   30.090   6.3084 14.56825 7.445726 
1 1 1   23   -4    2 o   28.381   4.5089   29.311   5.6162   27.450   7.0555 1.860895 9.017870 
1 1 1   23   -4    3 o   24.995   4.4274   25.141   4.9779   24.849   7.3231 0.2928009 8.854769 
1 1 1   23   -4    4 o   15.684   4.6618   15.321   6.3359   16.046   6.8399 -0.7252054 9.323522 
1 1 1   23   -4    5 o   16.384   5.1334   13.295   5.8908   19.472   8.4086 -6.177762 10.26670 
1 1 1   23   -4    6 o   17.764   5.1292   18.369   7.5869   17.159   6.9046 1.210093 10.25834 
1 1 1   23   -4    7 o   25.820   5.1875   32.847   7.7721   18.794   6.8728 14.05314 10.37500 
1 1 1   23   -4    8 o   15.341   4.3425   16.128   5.9390   14.555   6.3370 1.572401 8.685022 
1 1 1   23   -4    9 o   27.055   4.5598   30.952   5.5573   23.158   7.2307 7.793879 9.119582 
1 1 1   23   -4   10 o   22.190   4.6303   15.516   6.0346   28.864   7.0245 -13.34759 9.260620 
1 1 1   23   -4   11 o   12.927   4.1457   12.276   5.5404   13.577   6.1686 -1.301348 8.291410 
1 1 1   23   -4   12 o   15.066   4.8748   15.717   7.3906   14.414   6.3589 1.303187 9.749664 
1 1 1   23   -4   13 o   19.409   5.7779   21.467   9.0495   17.350   7.1864 4.117435 11.55588 
1 1 1   23   -4   14 o   15.212   4.9938   16.207   7.6148   14.217   6.4627 1.989790 9.987568 
1 1 1   23   -3    0 o   27.864   3.8103   35.530   3.3232   20.198   6.8579 15.33198 7.620648 
1 1 1   23   -3    1 o   36.412   3.4576   41.155   3.3572   31.668   6.0456 9.486818 6.915209 
1 1 1   23   -3    2 o   25.700   3.9864   25.761   4.6062   25.639   6.5075 0.1218853 7.972743 
1 1 1   23   -3    3 o   21.864   4.6802   22.135   6.5232   21.594   6.7130 0.5404282 9.360403 
1 1 1   23   -3    4 o   16.113   4.4659   18.588   6.6416   13.638   5.9722 4.949795 8.931861 
1 1 1   23   -3    5 o   29.426   3.9354   34.048   4.3123   24.805   6.5844 9.242844 7.870842 
1 1 1   23   -3    6 o   18.279   4.9557   15.818   7.0360   20.739   6.9808 -4.920581 9.911427 
1 1 1   23   -3    7 o   23.676   5.4341   25.454   8.2527   21.898   7.0717 3.555408 10.86816 
1 1 1   23   -3    8 o   23.707   5.6373   25.405   8.6360   22.008   7.2483 3.396423 11.27469 
1 1 1   23   -3    9 o   21.978   4.5097   16.504   6.2549   27.453   6.4980 -10.94913 9.019312 
1 1 1   23   -3   10 o   15.154   4.4488   13.617   5.8197   16.691   6.7304 -3.073884 8.897549 
1 1 1   23   -3   11 o   29.736   4.3351   35.318   5.2813   24.153   6.8760 11.16516 8.670137 
1 1 1   23   -3   12 o   15.257   4.9344   16.260   7.5738   14.255   6.3270 2.004661 9.868870 
1 1 1   23   -3   13 o   19.052   5.6903   22.110   9.0327   15.994   6.9230 6.115756 11.38060 
1 1 1   23   -3   14 o   15.163   4.5245   16.106   6.3616   14.220   6.4355 1.885494 9.049035 
1 1 1   23   -3   15 o   13.944   4.4133   12.321   5.5796   15.567   6.8393 -3.246265 8.826545 
1 1 1   23   -2    0 o   38.869   3.1639   36.631   4.1807   41.106   4.7502 -4.474968 6.327888 
1 1 1   23   -2    1 o   34.045   3.4290   30.746   4.8590   37.344   4.8396 -6.597099 6.857934 
1 1 1   23   -2    2 o   24.295   4.3868   21.670   6.2929   26.920   6.1135 -5.249750 8.773592 
1 1 1   23   -2    3 o   20.047   4.7444   17.576   6.3966   22.519   7.0087 -4.942837 9.488894 
1 1 1   23   -2    4 o   16.568   4.5469   14.594   6.1583   18.542   6.6912 -3.947838 9.093767 
1 1 1   23   -2    5 o   21.394   4.8185   23.831   6.7696   18.958   6.8588 4.873283 9.636969 
1 1 1   23   -2    6 o   18.338   4.6922   21.781   7.0479   14.896   6.1963 6.885195 9.384387 
1 1 1   23   -2    7 o   15.646   4.5415   18.390   7.0119   12.902   5.7735 5.488019 9.082966 
1 1 1   23   -2    8 o   16.248   5.0307   17.823   7.8443   14.672   6.3006 3.150550 10.06139 
1 1 1   23   -2    9 o   20.033   4.7432   19.743   6.3456   20.323   7.0515 -0.5803909 9.486339 
1 1 1   23   -2   10 o   48.276   3.7590   48.133   4.9716   48.419   5.6394 -0.2859917 7.517917 
1 1 1   23   -2   11 o   42.105   3.5088   42.618   4.4062   41.592   5.4618 1.025993 7.017540 
1 1 1   23   -2   12 o   26.131   5.9520   31.543   9.3076   20.719   7.4211 10.82357 11.90394 
1 1 1   23   -2   13 o   20.380   5.8578   25.912   9.5684   14.847   6.7604 11.06543 11.71566 
1 1 1   23   -2   14 o   14.267   4.3626   15.741   6.3500   12.794   5.9839 2.946714 8.725201 
1 1 1   23   -2   15 o   29.533   6.2692   30.718   9.2990   28.348   8.4108 2.369545 12.53844 
1 1 1   23   -2   16 o   23.792   5.9523   21.763   8.6258   25.821   8.2045 -4.057983 11.90460 
1 1 1   23   -1    0 o   17.520   4.2249   19.671   6.0832   15.369   5.8646 4.301998 8.449752 
1 1 1   23   -1    1 o   50.445   2.9030   49.775   4.1320   51.115   4.0787 -1.339592 5.805963 
1 1 1   23   -1    2 o   26.424   4.1074   26.703   5.7027   26.145   5.9128 0.5586452 8.214739 
1 1 1   23   -1    3 o   30.617   3.9056   29.771   5.3688   31.464   5.6738 -1.692970 7.811288 
1 1 1   23   -1    4 o   16.839   4.5661   16.015   6.3310   17.663   6.5814 -1.647867 9.132179 
1 1 1   23   -1    5 o   18.791   4.8408   18.566   6.8856   19.016   6.8060 -0.4500961 9.681631 
1 1 1   23   -1    6 o   26.425   4.6326   28.071   6.4782   24.779   6.6241 3.292450 9.265298 
1 1 1   23   -1    7 o   19.034   4.9012   18.093   6.9887   19.975   6.8735 -1.881727 9.802410 
1 1 1   23   -1    8 o   21.985   4.9461   20.299   7.2275   23.672   6.7542 -3.372713 9.892167 
1 1 1   23   -1    9 o   42.889   3.1109   42.984   3.8406   42.794   4.8950 0.1899796 6.221848 
1 1 1   23   -1   10 o   25.394   5.6897   23.477   6.0938   27.312   9.6102 -3.835751 11.37939 
1 1 1   23   -1   11 o   21.803   4.7250   19.668   6.3795   23.938   6.9717 -4.270166 9.450004 
1 1 1   23   -1   12 o   24.106   5.6015   20.958   8.4526   27.253   7.3526 -6.294693 11.20306 
1 1 1   23   -1   13 o   23.577   5.7968   27.990   8.7700   19.165   7.5828 8.825665 11.59358 
1 1 1   23   -1   14 o   14.044   4.5282   12.812   5.7789   15.277   6.9730 -2.465191 9.056409 
1 1 1   23   -1   15 o   18.853   5.9884   17.541   7.6994   20.164   9.1740 -2.623566 11.97677 
1 1 1   23   -1   16 o   18.820   5.5495   18.542   7.9750   19.099   7.7192 -0.5566139 11.09897 
1 1 1   23   -1   17 o   17.797   5.5228   17.672   7.8067   17.922   7.8141 -0.2498608 11.04553 
1 1 1   23   -1   18 o   15.144   4.6651   16.425   6.7065   13.862   6.4866 2.562754 9.330236 
1 1 1   23    0    0 o   36.795   2.7044   36.448   3.3841   37.142   4.2194 -0.6938171 5.408890 
1 1 1   23    0    1 f   21.701   4.3794   22.935   5.9353   20.467   6.4411 2.467260 8.758739 
1 1 1   23    0    2 o   17.549   4.3560   19.283   6.2121   15.815   6.1079 3.467784 8.711915 
1 1 1   23    0    3 o   36.353   3.2197   39.159   4.1660   33.547   4.9104 5.612194 6.439487 
1 1 1   23    0    4 o   55.552   3.1226   53.458   4.3758   57.646   4.4559 -4.188095 6.245211 
1 1 1   23    0    5 o   25.735   4.3753   29.897   5.8580   21.572   6.5005 8.325171 8.750594 
1 1 1   23    0    6 o   50.361   3.3574   54.591   4.7309   46.131   4.7652 8.460297 6.714825 
1 1 1   23    0    7 o   21.673   4.9703   21.672   7.1480   21.674   6.9081 -0.2582550E-02 9.940562 
1 1 1   23    0    8 o   58.322   3.2754   60.701   4.2716   55.943   4.9665 4.757607 6.550790 
1 1 1   23    0    9 o   17.221   4.1453   21.608   5.9593   12.834   5.7637 8.774427 8.290523 
1 1 1   23    0   10 o   20.626   4.4263   23.759   5.6441   17.493   6.8201 6.265717 8.852639 
1 1 1   23    0   11 o   26.468   4.6992   25.391   6.0269   27.545   7.2116 -2.154194 9.398479 
1 1 1   23    0   12 o   26.565   5.6391   24.323   8.3845   28.808   7.5430 -4.485378 11.27816 
1 1 1   23    0   13 o   58.083   6.3015   59.939   6.5234   56.228   10.783 3.710503 12.60305 
1 1 1   23    0   14 o   33.533   4.6789   36.559   4.6031   30.507   8.1473 6.052103 9.357705 
1 1 1   23    0   15 o   19.592   5.1933   18.433   7.0971   20.751   7.5838 -2.317884 10.38668 
1 1 1   23    0   16 o   25.865   6.2347   27.115   9.0461   24.615   8.5821 2.500107 12.46930 
1 1 1   23    0   17 o   18.769   5.2275   15.801   6.4134   21.736   8.2568 -5.934709 10.45499 
1 1 1   23    0   18 o   16.284   4.8504   17.120   6.5957   15.447   7.1134 1.672695 9.700746 
1 1 1   23    0   19 o   18.582   5.6722   16.958   7.6936   20.206   8.3368 -3.247633 11.34435 
1 1 1   23    1    0 o   41.736   2.8292   44.110   3.6624   39.361   4.3132 4.748753 5.658385 
1 1 1   23    1    1 o   42.298   2.8989   41.001   4.1959   43.595   4.0011 -2.593826 5.797756 
1 1 1   23    1    2 o   18.983   4.1186   24.126   5.9214   13.840   5.7261 10.28647 8.237144 
1 1 1   23    1    3 o   58.282   3.2421   59.380   4.4255   57.184   4.7392 2.196152 6.484218 
1 1 1   23    1    4 o   49.141   3.1286   48.240   4.6083   50.041   4.2328 -1.801964 6.257234 
1 1 1   23    1    5 o   13.339   3.9265   13.856   5.4187   12.822   5.6839 1.033970 7.852958 
1 1 1   23    1    6 o   19.443   4.7693   19.631   6.8556   19.256   6.6323 0.3752766 9.538686 
1 1 1   23    1    7 o   20.522   4.4434   22.651   5.8542   18.394   6.6862 4.256878 8.886849 
1 1 1   23    1    8 o   86.924   3.8007   87.457   5.0456   86.392   5.6854 1.065804 7.601439 
1 1 1   23    1    9 o   32.393   3.8422   36.006   4.3019   28.781   6.3674 7.224661 7.684441 
1 1 1   23    1   10 o   25.050   4.5746   23.917   5.8122   26.183   7.0659 -2.266811 9.149222 
1 1 1   23    1   11 o   21.517   4.9073   21.334   6.1986   21.700   7.6094 -0.3661442 9.814587 
1 1 1   23    1   12 f   34.429   5.6316   38.933   4.2129   29.926   10.446 9.006657 11.26315 
1 1 1   23    1   13 o   30.241   5.7071   29.498   8.4981   30.983   7.6200 -1.485344 11.41412 
1 1 1   23    1   14 o   29.781   6.0295   29.083   8.7309   30.478   8.3182 -1.394968 12.05909 
1 1 1   23    1   15 o   49.050   3.5219   48.832   4.2618   49.268   5.6083 -0.4356880 7.043837 
1 1 1   23    1   16 o   37.203   5.3770   45.909   7.3252   28.498   7.8733 17.41071 10.75395 
1 1 1   23    1   17 o   12.895   4.2368   12.308   5.6306   13.482   6.3325 -1.174627 8.473696 
1 1 1   23    1   18 o   35.996   5.1313   43.491   4.5689   28.502   9.1894 14.98894 10.26257 
1 1 1   23    1   19 o   21.153   5.9268   25.950   9.0021   16.356   7.7116 9.593941 11.85358 
1 1 1   23    1   20 o   19.632   5.5440   17.406   7.1478   21.857   8.4766 -4.450987 11.08799 
1 1 1   23    2    0 o   86.570   3.7631   90.220   5.4789   82.920   5.1598 7.300018 7.526104 
1 1 1   23    2    1 o   21.280   4.0899   17.829   6.0429   24.730   5.5130 -6.900299 8.179896 
1 1 1   23    2    2 o   39.872   2.9902   41.764   3.9742   37.980   4.4689 3.784161 5.980354 
1 1 1   23    2    3 o   38.590   2.9983   38.523   4.3141   38.658   4.1649 -0.1348495 5.996510 
1 1 1   23    2    4 o   26.536   4.0712   35.141   4.7409   17.932   6.6199 17.20898 8.142431 
1 1 1   23    2    5 o   36.261   3.5690   36.450   4.9758   36.072   5.1178 0.3780937 7.137939 
1 1 1   23    2    6 o   17.185   4.5980   15.847   6.4200   18.523   6.5842 -2.675687 9.196098 
1 1 1   23    2    7 o   16.580   4.3207   16.405   5.4977   16.755   6.6671 -0.3500500 8.641462 
1 1 1   23    2    8 o   36.721   3.7204   33.457   5.3817   39.986   5.1385 -6.529442 7.440887 
1 1 1   23    2    9 o   25.370   4.7141   30.909   6.1526   19.831   7.1439 11.07722 9.428105 
1 1 1   23    2   10 o   16.543   4.6834   18.512   6.9919   14.575   6.2331 3.936862 9.366812 
1 1 1   23    2   11 o   33.754   4.3158   34.528   5.6681   32.981   6.5097 1.547386 8.631547 
1 1 1   23    2   12 o   43.760   4.1128   51.104   3.7957   36.417   7.2974 14.68689 8.225565 
1 1 1   23    2   13 f   25.652   4.9292   25.301   6.0641   26.003   7.7727 -0.7021828 9.858422 
1 1 1   23    2   14 o   23.514   5.8064   21.554   8.5431   25.474   7.8660 -3.919991 11.61282 
1 1 1   23    2   15 o   48.542   4.5615   63.292   3.8115   33.793   8.2887 29.49852 9.123082 
1 1 1   23    2   16 o   18.521   5.5508   16.438   7.6546   20.605   8.0408 -4.166777 11.10165 
1 1 1   23    2   17 o   16.801   4.7082   12.024   5.5530   21.578   7.6049 -9.554192 9.416476 
1 1 1   23    2   18 o   17.155   5.3816   16.352   7.6223   17.958   7.5990 -1.606153 10.76312 
1 1 1   23    2   19 o   17.202   5.2539   20.925   8.3909   13.479   6.3251 7.446556 10.50781 
1 1 1   23    2   20 o   12.865   4.3332   11.034   5.3819   14.697   6.7928 -3.663595 8.666416 
1 1 1   23    3    0 o   34.565   2.9361   34.675   3.7755   34.455   4.4974 0.2206459 5.872112 
1 1 1   23    3    1 o   59.544   2.9300   55.539   3.9809   63.550   4.3002 -8.011494 5.860003 
1 1 1   23    3    2 o   23.825   3.4708   24.428   3.7548   23.222   5.8384 1.206438 6.941583 
1 1 1   23    3    3 o   23.394   4.2695   17.208   6.3515   29.581   5.7073 -12.37293 8.539011 
1 1 1   23    3    4 o   23.739   3.7308   22.980   4.5361   24.498   5.9246 -1.517992 7.461699 
1 1 1   23    3    5 o   54.543   2.8476   54.346   3.7491   54.740   4.2872 -0.3933868 5.695247 
1 1 1   23    3    6 o   55.188   3.0839   53.957   4.3422   56.418   4.3804 -2.460297 6.167893 
1 1 1   23    3    7 o   21.291   4.8255   22.748   6.6993   19.834   6.9470 2.914225 9.650952 
1 1 1   23    3    8 o   26.745   4.6074   23.399   6.7374   30.091   6.2866 -6.692417 9.214854 
1 1 1   23    3    9 o   83.336   3.5126   81.391   4.3960   85.280   5.4799 -3.888466 7.025276 
1 1 1   23    3   10 o   49.833   3.1732   51.948   3.8662   47.717   5.0327 4.231186 6.346301 
1 1 1   23    3   11 o   24.836   5.1629   28.536   6.9855   21.137   7.6041 7.399284 10.32574 
1 1 1   23    3   12 o   14.222   4.5268   12.678   6.0129   15.767   6.7685 -3.088975 9.053583 
1 1 1   23    3   13 o   15.206   4.5165   13.064   5.6875   17.348   7.0177 -4.284622 9.033070 
1 1 1   23    3   14 o   24.908   4.9851   23.526   6.6978   26.291   7.3855 -2.764940 9.970281 
1 1 1   23    3   15 o   33.115   5.0377   35.652   7.1447   30.578   7.1041 5.074276 10.07549 
1 1 1   23    3   16 o   22.226   5.4998   23.241   8.0221   21.212   7.5258 2.028696 10.99965 
1 1 1   23    3   17 o   24.815   4.2752   34.441   5.4720   15.189   6.5703 19.25268 8.550470 
1 1 1   23    3   18 o   17.723   5.4592   18.710   8.3055   16.736   7.0873 1.973568 10.91837 
1 1 1   23    3   19 o   19.001   5.5762   20.657   8.3619   17.345   7.3793 3.311811 11.15236 
1 1 1   23    3   20 o   24.100   5.3241   28.456   7.2152   19.744   7.8310 8.712250 10.64812 
1 1 1   23    3   21 o   36.871   6.2978   40.401   7.2521   33.340   10.298 7.061401 12.59568 
1 1 1   23    4    0 o   25.144   3.7756   28.331   4.5550   21.958   6.0226 6.373804 7.551126 
1 1 1   23    4    1 o   27.103   3.9109   29.545   4.7311   24.662   6.2286 4.883293 7.821704 
1 1 1   23    4    2 o   53.185   2.8528   51.552   4.2756   54.819   3.7779 -3.267002 5.705500 
1 1 1   23    4    3 o   45.884   2.7509   42.790   4.0295   48.978   3.7459 -6.188206 5.501704 
1 1 1   23    4    4 o   26.652   4.1301   24.303   5.9635   29.000   5.7154 -4.697538 8.260118 
1 1 1   23    4    5 o   43.948   2.9609   45.520   4.0123   42.377   4.3554 3.142971 5.921856 
1 1 1   23    4    6 o   68.173   2.8866   66.330   4.1193   70.017   4.0449 -3.686928 5.773226 
1 1 1   23    4    7 o   40.813   2.9794   41.636   3.4205   39.990   4.8793 1.646030 5.958773 
1 1 1   23    4    8 o   63.277   3.1137   61.621   4.4329   64.932   4.3737 -3.311180 6.227313 
1 1 1   23    4    9 o   26.739   5.0043   25.291   7.1581   28.187   6.9952 -2.896873 10.00857 
1 1 1   23    4   10 o   13.422   4.3118   14.257   6.4306   12.588   5.7458 1.668983 8.623667 
1 1 1   23    4   11 o   23.679   4.6144   22.744   5.9007   24.613   7.0960 -1.869564 9.228818 
1 1 1   23    4   12 o   33.990   3.9401   33.450   4.6556   34.530   6.3579 -1.080418 7.880207 
1 1 1   23    4   13 o   46.663   3.8696   48.194   5.4016   45.133   5.5424 3.060719 7.739271 
1 1 1   23    4   14 o   18.583   4.7463   19.932   6.4223   17.234   6.9904 2.698141 9.492701 
1 1 1   23    4   15 o   26.495   5.6537   23.039   8.9308   29.951   6.9355 -6.911209 11.30750 
1 1 1   23    4   16 o   27.139   4.8934   28.960   6.2070   25.318   7.5667 3.641933 9.786861 
1 1 1   23    4   17 o   40.052   5.5150   41.704   9.1591   38.401   6.1458 3.303757 11.03000 
1 1 1   23    4   18 o   24.220   6.1428   25.530   9.4465   22.909   7.8547 2.620268 12.28552 
1 1 1   23    4   19 o   16.720   5.0190   16.127   6.7384   17.313   7.4400 -1.186211 10.03793 
1 1 1   23    4   20 o   17.798   5.0992   15.783   6.4718   19.814   7.8818 -4.030935 10.19836 
1 1 1   23    4   21 o   20.775   5.3746   20.570   7.2451   20.979   7.9406 -0.4091682 10.74921 
1 1 1   23    4   22 f   24.983   5.4495   29.793   7.2145   20.173   8.1694 9.619867 10.89899 
1 1 1   23    5    0 o   50.713   2.6104   47.438   3.9829   53.987   3.3753 -6.549065 5.220732 
1 1 1   23    5    1 o   23.101   3.8926   23.877   5.6370   22.325   5.3699 1.552546 7.785282 
1 1 1   23    5    2 o   42.443   2.6037   43.641   3.6551   41.244   3.7090 2.396675 5.207310 
1 1 1   23    5    3 f   23.704   3.8847   24.825   5.3955   22.583   5.5903 2.241835 7.769348 
1 1 1   23    5    4 o   77.092   3.0944   72.039   4.7526   82.146   3.9640 -10.10693 6.188707 
1 1 1   23    5    5 o   66.951   2.5427   67.212   3.2566   66.690   3.9059 0.5219574 5.085428 
1 1 1   23    5    6 o   47.316   3.0115   46.073   4.4652   48.558   4.0421 -2.485878 6.023013 
1 1 1   23    5    7 o   57.314   3.0006   61.439   4.2238   53.188   4.2632 8.251472 6.001252 
1 1 1   23    5    8 f   29.728   3.8472   37.007   3.7901   22.448   6.6962 14.55858 7.694394 
1 1 1   23    5    9 o   31.528   3.6256   32.067   4.2057   30.990   5.9069 1.077587 7.251106 
1 1 1   23    5   10 o   19.596   4.5547   15.662   6.0119   23.530   6.8439 -7.867571 9.109431 
1 1 1   23    5   11 o   25.377   4.9982   31.670   6.9097   19.084   7.2240 12.58582 9.996471 
1 1 1   23    5   12 o   37.660   4.4028   40.493   5.6935   34.827   6.7174 5.665550 8.805597 
1 1 1   23    5   13 o   22.430   4.8800   22.533   6.4299   22.327   7.3425 0.2066364 9.759930 
1 1 1   23    5   14 o   39.866   4.9216   38.379   8.3423   41.353   5.2245 -2.974064 9.843280 
1 1 1   23    5   15 o   50.696   3.3321   52.212   4.7060   49.180   4.7186 3.031559 6.664169 
1 1 1   23    5   16 o   61.929   3.3521   63.103   4.3977   60.755   5.0602 2.347656 6.704170 
1 1 1   23    5   17 o   25.922   6.0429   25.724   9.3864   26.120   7.6133 -0.3957157 12.08576 
1 1 1   23    5   18 o   28.679   5.0548   25.937   6.4005   31.421   7.8254 -5.483887 10.10951 
1 1 1   23    5   19 o   20.585   4.9906   23.353   6.7401   17.817   7.3617 5.535332 9.981105 
1 1 1   23    5   20 o   15.040   4.6802   15.103   6.5186   14.976   6.7175 0.1269388 9.360389 
1 1 1   23    5   21 o   16.142   4.8785   15.655   6.4181   16.629   7.3490 -0.9742422 9.757029 
1 1 1   23    5   22 o   20.010   5.9906   21.434   8.7668   18.586   8.1665 2.847219 11.98120 
1 1 1   23    5   23 o   16.949   5.5061   15.648   7.3323   18.250   8.2161 -2.601723 11.01211 
1 1 1   23    6    0 o   22.273   3.6888   18.452   5.6537   26.094   4.7398 -7.642050 7.377640 
1 1 1   23    6    1 o   40.880   2.4447   41.737   3.2617   40.024   3.6426 1.713146 4.889467 
1 1 1   23    6    2 o   24.404   3.5758   21.268   5.6061   27.540   4.4404 -6.271626 7.151602 
1 1 1   23    6    3 o   42.019   2.7652   43.761   3.8813   40.277   3.9396 3.483521 5.530418 
1 1 1   23    6    4 f   28.838   3.6404   24.089   6.0554   33.587   4.0425 -9.497608 7.280715 
1 1 1   23    6    5 o   26.280   3.3818   24.838   4.1369   27.722   5.3508 -2.884453 6.763508 
1 1 1   23    6    6 o   41.375   3.1809   43.390   4.7510   39.360   4.2310 4.030289 6.361882 
1 1 1   23    6    7 o   55.449   3.0465   55.014   4.5683   55.883   4.0317 -0.8692284 6.092975 
1 1 1   23    6    8 o   31.549   3.9673   34.048   5.4817   29.051   5.7366 4.996246 7.934583 
1 1 1   23    6    9 o   30.455   4.3843   32.266   6.2680   28.643   6.1320 3.622978 8.768692 
1 1 1   23    6   10 o   37.204   3.8395   37.778   5.6760   36.629   5.1721 1.149059 7.679067 
1 1 1   23    6   11 o   43.784   3.2579   44.789   4.5282   42.778   4.6851 2.010582 6.515715 
1 1 1   23    6   12 f   22.259   4.3164   27.878   5.6662   16.641   6.5130 11.23783 8.632740 
1 1 1   23    6   13 o   38.542   4.2435   40.050   6.3274   37.034   5.6562 3.016266 8.486990 
1 1 1   23    6   14 o   41.910   3.7029   44.827   4.7555   38.993   5.6772 5.834362 7.405730 
1 1 1   23    6   15 f   31.241   4.4496   38.151   4.9152   24.332   7.4187 13.81881 8.899203 
1 1 1   23    6   16 o   20.714   5.0123   18.232   6.6445   23.195   7.5061 -4.962803 10.02451 
1 1 1   23    6   17 o   18.992   4.9893   17.897   6.7081   20.087   7.3873 -2.190008 9.978500 
1 1 1   23    6   18 o   70.941   3.5303   69.415   4.4564   72.468   5.4767 -3.052788 7.060667 
1 1 1   23    6   19 o   46.166   3.9290   47.608   4.3861   44.724   6.5199 2.884315 7.857937 
1 1 1   23    6   20 o   16.799   5.2502   17.102   7.6710   16.497   7.1703 0.6049557 10.50033 
1 1 1   23    6   21 o   27.021   6.3337   25.397   9.0962   28.645   8.8161 -3.247913 12.66741 
1 1 1   23    6   22 o   25.374   6.3259   27.287   9.1575   23.461   8.7297 3.825460 12.65180 
1 1 1   23    6   23 o   14.188   4.8100   13.389   6.5432   14.988   7.0521 -1.598981 9.620037 
1 1 1   23    7    0 o   51.815   2.3436   50.246   3.2380   53.384   3.3889 -3.137676 4.687137 
1 1 1   23    7    1 o   27.134   3.2834   29.345   3.9477   24.923   5.2478 4.421844 6.566853 
1 1 1   23    7    2 o   71.497   2.9283   72.584   4.4597   70.411   3.7961 2.172432 5.856548 
1 1 1   23    7    3 o   65.316   3.1157   64.701   4.8278   65.931   3.9400 -1.230469 6.231474 
1 1 1   23    7    4 o   57.445   2.8852   55.679   4.6032   59.211   3.4796 -3.531418 5.770315 
1 1 1   23    7    5 o   11.922   3.5684   11.883   4.8505   11.961   5.2353 -0.7823753E-01 7.136895 
1 1 1   23    7    6 o   49.268   2.8518   48.062   4.0060   50.474   4.0599 -2.412094 5.703645 
1 1 1   23    7    7 o   58.913   3.2743   64.405   4.6914   53.420   4.5690 10.98436 6.548638 
1 1 1   23    7    8 o   15.597   4.5132   17.043   6.8558   14.151   5.8716 2.891889 9.026464 
1 1 1   23    7    9 o   51.824   3.2929   53.273   4.8370   50.375   4.4696 2.898033 6.585890 
1 1 1   23    7   10 o   53.367   2.8735   55.540   3.7819   51.194   4.3273 4.346592 5.747068 
1 1 1   23    7   11 o   21.385   4.7150   21.730   6.1575   21.039   7.1422 0.6907825 9.430089 
1 1 1   23    7   12 o   32.179   4.6521   30.167   7.3989   34.192   5.6413 -4.024897 9.304224 
1 1 1   23    7   13 o   20.308   4.8362   15.764   6.2626   24.851   7.3711 -9.086367 9.672318 
1 1 1   23    7   14 o   38.841   4.4324   42.467   5.8696   35.215   6.6433 7.252045 8.864857 
1 1 1   23    7   15 o   15.817   4.7910   14.133   6.1879   17.501   7.3159 -3.367520 9.581903 
1 1 1   23    7   16 o   16.587   4.6922   17.464   6.4123   15.710   6.8519 1.753816 9.384374 
1 1 1   23    7   17 o   21.375   5.2041   21.325   6.6446   21.424   8.0114 -0.9841728E-01 10.40830 
1 1 1   23    7   18 o   60.327   4.8739   61.920   7.9408   58.735   5.6537 3.184410 9.747850 
1 1 1   23    7   19 o   54.281   5.6861   51.812   9.9195   56.750   5.5616 -4.938496 11.37226 
1 1 1   23    7   20 o   20.864   5.2439   14.218   6.2618   27.510   8.4132 -13.29231 10.48774 
1 1 1   23    7   21 o   23.136   5.3395   14.022   6.2369   32.250   8.6685 -18.22784 10.67901 
1 1 1   23    7   22 o   15.472   4.8959   15.219   6.6143   15.725   7.2200 -0.5063038 9.791720 
1 1 1   23    7   23 o   13.682   4.5442   12.246   5.8284   15.118   6.9735 -2.872260 9.088437 
1 1 1   23    7   24 o   25.533   6.3434   30.759   9.5423   20.307   8.3605 10.45176 12.68675 
1 1 1   23    8    0 o   34.057   2.4961   35.799   3.2056   32.316   3.8271 3.483097 4.992278 
1 1 1   23    8    1 o   29.779   3.1224   32.755   3.7921   26.804   4.9616 5.950647 6.244763 
1 1 1   23    8    2 o   81.925   3.6307   82.968   5.5516   80.881   4.6806 2.086800 7.261446 
1 1 1   23    8    3 o   57.113   2.7291   58.341   3.9978   55.885   3.7159 2.456219 5.458109 
1 1 1   23    8    4 o   48.005   2.8195   46.513   4.3878   49.496   3.5420 -2.982307 5.639045 
1 1 1   23    8    5 o   38.203   2.7765   35.419   3.3235   40.987   4.4485 -5.568470 5.552938 
1 1 1   23    8    6 o   53.215   2.9417   54.206   4.6370   52.224   3.6211 1.982368 5.883361 
1 1 1   23    8    7 o   13.058   4.1124   14.219   6.2739   11.896   5.3184 2.323268 8.224833 
1 1 1   23    8    8 o   54.757   3.0397   55.251   4.7189   54.263   3.8330 0.9888878 6.079471 
1 1 1   23    8    9 o   62.403   3.2852   65.043   5.0056   59.763   4.2561 5.280281 6.570451 
1 1 1   23    8   10 o   35.533   3.3842   37.640   4.1130   33.426   5.3753 4.213776 6.768351 
1 1 1   23    8   11 o   25.141   4.6257   20.940   6.3430   29.343   6.7346 -8.402750 9.251393 
1 1 1   23    8   12 o   29.403   4.5052   27.468   5.6943   31.338   6.9830 -3.870352 9.010359 
1 1 1   23    8   13 o   14.907   4.3461   12.066   5.4187   17.748   6.7966 -5.681665 8.692294 
1 1 1   23    8   14 o   38.311   4.0612   43.045   4.4048   33.576   6.8242 9.469379 8.122321 
1 1 1   23    8   15 o   12.301   4.0417   12.055   5.5685   12.546   5.8595 -0.4907742 8.083433 
1 1 1   23    8   16 f   17.341   5.4163   18.284   8.2370   16.398   7.0355 1.886253 10.83269 
1 1 1   23    8   17 o   27.022   4.9241   20.400   6.8606   33.644   7.0653 -13.24324 9.848194 
1 1 1   23    8   18 o   22.830   5.3466   21.891   6.9636   23.770   8.1151 -1.879658 10.69330 
1 1 1   23    8   19 o   27.688   5.1897   25.444   7.1374   29.932   7.5358 -4.487846 10.37934 
1 1 1   23    8   20 o   31.294   5.0641   30.765   6.8653   31.824   7.4464 -1.059376 10.12822 
1 1 1   23    8   21 o   15.388   4.8030   12.593   5.8723   18.183   7.6020 -5.589915 9.605970 
1 1 1   23    8   22 o   16.283   5.0143   14.933   6.5272   17.634   7.6138 -2.700528 10.02865 
1 1 1   23    8   23 o   15.344   4.9427   12.577   5.8879   18.110   7.9405 -5.533212 9.885331 
1 1 1   23    8   24 o   16.537   5.1274   11.985   5.7465   21.090   8.4933 -9.105145 10.25472 
1 1 1   23    9    0 o   37.187   1.9618   33.782   3.0685   40.592   2.4451 -6.810852 3.923533 
1 1 1   23    9    1 o   15.105   3.9085   16.035   5.7121   14.176   5.3364 1.859138 7.816986 
1 1 1   23    9    2 o   63.796   2.9720   63.056   4.5985   64.535   3.7664 -1.479347 5.944051 
1 1 1   23    9    3 o   48.179   2.8157   46.533   4.3376   49.824   3.5914 -3.291042 5.631451 
1 1 1   23    9    4 o   12.533   3.6121   11.282   4.7121   13.784   5.4757 -2.501493 7.224102 
1 1 1   23    9    5 o   28.064   4.1392   28.144   6.3128   27.985   5.3555 0.1581783 8.278458 
1 1 1   23    9    6 f   21.651   3.5307   15.240   5.3374   28.063   4.6233 -12.82287 7.061346 
1 1 1   23    9    7 o   92.354   3.6648   70.584   5.3078  114.124   5.0547 -43.54016 7.329645 
1 1 1   23    9    8 o   76.844   3.6742   44.389   5.9579  109.300   4.3014 -64.91147 7.348382 
1 1 1   23    9    9 o   83.936   3.5584   84.630   5.6497   83.243   4.3277 1.387619 7.116764 
1 1 1   23    9   10 o   44.274   2.9899   45.069   3.9330   43.479   4.5044 1.589207 5.979857 
1 1 1   23    9   11 o   30.037   3.7041   14.225   5.9945   45.849   4.3527 -31.62346 7.408103 
1 1 1   23    9   12 o   29.477   4.3924   33.569   4.5710   25.386   7.5018 8.183712 8.784715 
1 1 1   23    9   13 o   46.007   3.6977   52.247   5.2567   39.766   5.2019 12.48073 7.395437 
1 1 1   23    9   14 o   38.471   4.2156   21.061   6.9703   55.881   4.7435 -34.81979 8.431282 
1 1 1   23    9   15 o   51.325   3.3089   48.637   4.4365   54.012   4.9104 -5.375229 6.617762 
1 1 1   23    9   16 o   52.448   3.4227   50.943   4.3672   53.952   5.2715 -3.008755 6.845491 
1 1 1   23    9   17 f   43.863   3.5952   44.261   4.5142   43.465   5.5969 0.7955742 7.190494 
1 1 1   23    9   18 o   26.635   5.1385   28.937   6.5580   24.334   7.9125 4.602400 10.27691 
1 1 1   23    9   19 o   48.194   4.3756   61.218   4.2624   35.169   7.6429 26.04916 8.751143 
1 1 1   23    9   20 o   31.824   5.1304   32.768   6.4994   30.880   7.9399 1.888205 10.26078 
1 1 1   23    9   21 o   21.516   5.4488   22.838   7.2201   20.193   8.1627 2.645288 10.89764 
1 1 1   23    9   22 o   15.498   4.8202   16.966   7.0186   14.031   6.6089 2.935050 9.640463 
1 1 1   23    9   23 o   17.999   5.3940   15.786   6.7829   20.213   8.3890 -4.426864 10.78806 
1 1 1   23    9   24 o   15.141   4.8714   14.870   6.5486   15.413   7.2136 -0.5426979 9.742702 
1 1 1   23    9   25 o   14.144   4.8310   15.088   7.2100   13.201   6.4321 1.887471 9.662038 
1 1 1   23   10    0 o   36.259   2.3418   39.718   2.5458   32.800   3.9312 6.918072 4.683574 
1 1 1   23   10    1 o   27.362   3.1823   28.992   4.2550   25.733   4.7332 3.259617 6.364618 
1 1 1   23   10    2 f   20.345   3.2847   25.483   3.4882   15.208   5.5669 10.27527 6.569456 
1 1 1   23   10    3 o   48.089   2.3802   46.289   3.1653   49.890   3.5557 -3.600533 4.760496 
1 1 1   23   10    4 o   57.211   2.9181   57.126   4.6201   57.296   3.5660 -0.1691742 5.836277 
1 1 1   23   10    5 o   43.060   2.4683   40.000   3.4243   46.120   3.5559 -6.120243 4.936629 
1 1 1   23   10    6 o   33.378   2.9037   34.418   3.7199   32.338   4.4595 2.080429 5.807311 
1 1 1   23   10    7 o   91.870   3.1348   90.066   4.2810   93.674   4.5806 -3.608475 6.269693 
1 1 1   23   10    8 o   33.858   3.0375   29.618   4.1428   38.098   4.4432 -8.480032 6.074993 
1 1 1   23   10    9 o   54.652   3.3304   56.985   5.2316   52.319   4.1228 4.665932 6.660885 
1 1 1   23   10   10 o   29.002   3.9348   32.027   4.4559   25.976   6.4866 6.050695 7.869636 
1 1 1   23   10   11 o   19.981   5.1943   20.329   7.6376   19.634   7.0421 0.6946545 10.38866 
1 1 1   23   10   12 o   18.191   4.8520   18.961   6.5853   17.420   7.1276 1.540888 9.704059 
1 1 1   23   10   13 o   42.277   3.5554   41.609   4.5822   42.946   5.4375 -1.337524 7.110728 
1 1 1   23   10   14 o   35.678   4.1152   38.912   4.8430   32.444   6.6547 6.468155 8.230407 
1 1 1   23   10   15 f   31.105   4.4752   19.469   6.9916   42.742   5.5882 -23.27262 8.950495 
1 1 1   23   10   16 o   14.017   4.4215   11.543   5.3910   16.491   7.0097 -4.947448 8.842999 
1 1 1   23   10   17 o   16.092   4.8344   15.155   6.3577   17.029   7.2845 -1.873557 9.668726 
1 1 1   23   10   18 o   23.655   4.6732   14.659   6.3529   32.652   6.8555 -17.99273 9.346498 
1 1 1   23   10   19 f   23.724   5.0929   15.342   6.6370   32.105   7.7267 -16.76268 10.18585 
1 1 1   23   10   20 o   35.908   4.7161   20.033   7.4678   51.783   5.7617 -31.75026 9.432132 
1 1 1   23   10   21 o   39.068   5.0393   41.481   5.7112   36.655   8.3041 4.826649 10.07855 
1 1 1   23   10   22 o   20.046   5.4321   23.345   7.8810   16.747   7.4779 6.597216 10.86412 
1 1 1   23   10   23 o   15.910   4.9952   12.182   5.7646   19.638   8.1596 -7.455587 9.990477 
1 1 1   23   10   24 o   19.910   5.4883   12.724   5.9940   27.095   9.1955 -14.37164 10.97660 
1 1 1   23   10   25 f   17.688   5.5068   15.928   6.8555   19.447   8.6199 -3.518894 11.01368 
1 1 1   23   11    0 f   25.372   2.5514   24.310   3.3244   26.435   3.8714 -2.124659 5.102833 
1 1 1   23   11    1 o   18.013   3.3128   20.076   3.9152   15.950   5.3450 4.125703 6.625510 
1 1 1   23   11    2 o   58.742   2.6829   58.339   3.6311   59.146   3.9506 -0.8073044 5.365887 
1 1 1   23   11    3 o  103.229   4.9426  101.749   6.9409  104.709   7.0385 -2.959305 9.885115 
1 1 1   23   11    4 o   70.273   3.3594   69.824   5.2960   70.722   4.1347 -0.8984833 6.718897 
1 1 1   23   11    5 o   36.849   3.2051   18.520   5.3038   55.179   3.6000 -36.65916 6.410130 
1 1 1   23   11    6 o   14.075   3.7643   12.304   4.8249   15.845   5.7793 -3.540842 7.528664 
1 1 1   23   11    7 o   67.265   3.1719   69.712   5.1069   64.818   3.7635 4.894234 6.343857 
1 1 1   23   11    8 o   46.258   2.5753   49.742   3.6053   42.773   3.6784 6.969021 5.150611 
1 1 1   23   11    9 o   42.013   3.5539   25.406   6.0015   58.620   3.8081 -33.21443 7.107736 
1 1 1   23   11   10 o   25.600   4.2335   26.276   5.4053   24.925   6.5171 1.350220 8.466994 
1 1 1   23   11   11 o   39.452   3.8451   20.500   6.5176   58.405   4.0817 -37.90449 7.690181 
1 1 1   23   11   12 o   15.474   4.3957   11.940   5.3201   19.007   6.9988 -7.066724 8.791314 
1 1 1   23   11   13 o   27.651   4.5673   24.878   6.1885   30.424   6.7190 -5.545446 9.134665 
1 1 1   23   11   14 o   19.489   4.6327   22.451   6.2509   16.527   6.8390 5.924152 9.265332 
1 1 1   23   11   15 o   37.484   4.3291   38.358   5.0864   36.610   7.0066 1.748196 8.658148 
1 1 1   23   11   16 o   24.132   5.0863   25.189   6.8823   23.076   7.4911 2.112478 10.17263 
1 1 1   23   11   17 o   60.986   3.5666   59.190   4.4504   62.782   5.5746 -3.592201 7.133185 
1 1 1   23   11   18 o   44.480   3.9492   45.307   4.8592   43.653   6.2267 1.654251 7.898351 
1 1 1   23   11   19 o   17.409   4.9985   17.564   6.7645   17.255   7.3607 0.3092270 9.996919 
1 1 1   23   11   20 f   18.903   5.2701   17.008   6.8076   20.797   8.0469 -3.788288 10.54023 
1 1 1   23   11   21 o   34.159   4.4362   16.087   6.9852   52.230   5.4705 -36.14281 8.872426 
1 1 1   23   11   22 f   25.071   6.1717   28.276   9.3808   21.866   8.0224 6.409931 12.34337 
1 1 1   23   11   23 o   32.898   5.7408   35.150   6.8121   30.646   9.2425 4.503675 11.48164 
1 1 1   23   11   24 o   30.008   6.3738   26.172   8.1293   33.844   9.8192 -7.672400 12.74767 
1 1 1   23   11   25 o   15.231   4.9224   13.726   6.3560   16.736   7.5181 -3.010354 9.844824 
1 1 1   23   12    0 o   19.388   3.1155   21.079   3.9470   17.696   4.8214 3.383121 6.230970 
1 1 1   23   12    1 o   25.794   2.8594   17.425   4.4322   34.163   3.6138 -16.73838 5.718758 
1 1 1   23   12    2 f   25.766   3.4132   28.949   5.2679   22.584   4.3414 6.364624 6.826308 
1 1 1   23   12    3 o   53.853   2.2865   53.641   2.9567   54.065   3.4886 -0.4235344 4.573060 
1 1 1   23   12    4 o   63.666   2.7865   64.119   3.6530   63.213   4.2088 0.9062195 5.572969 
1 1 1   23   12    5 o   42.642   3.1470   42.767   4.9902   42.518   3.8358 0.2499123 6.294055 
1 1 1   23   12    6 o   57.718   2.6209   59.922   2.8924   55.515   4.3714 4.406307 5.241702 
1 1 1   23   12    7 o   61.538   2.5454   59.075   3.3173   64.001   3.8615 -4.926052 5.090738 
1 1 1   23   12    8 o   35.468   3.2744   12.976   5.4974   57.960   3.5590 -44.98452 6.548898 
1 1 1   23   12    9 o   98.213   3.3934   99.940   4.0636   96.485   5.4358 3.455238 6.786849 
1 1 1   23   12   10 o   64.926   2.8583   62.419   3.7073   67.434   4.3516 -5.015255 5.716680 
1 1 1   23   12   11 o   37.052   3.6989   16.128   6.2924   57.976   3.8903 -41.84805 7.397862 
1 1 1   23   12   12 o   18.547   4.4064   13.167   5.6695   23.927   6.7470 -10.75971 8.812780 
1 1 1   23   12   13 o   19.316   4.4224   11.583   5.3483   27.049   7.0446 -15.46573 8.844830 
1 1 1   23   12   14 o   32.000   4.3148   33.392   4.9477   30.608   7.0705 2.783628 8.629683 
1 1 1   23   12   15 o   17.031   4.8270   14.902   6.1613   19.160   7.4323 -4.258300 9.653996 
1 1 1   23   12   16 o   18.435   5.0440   15.432   6.3647   21.437   7.8266 -6.004645 10.08791 
1 1 1   23   12   17 o   16.782   4.9783   15.293   6.4912   18.271   7.5497 -2.978515 9.956565 
1 1 1   23   12   18 o   32.488   4.5229   16.491   6.8857   48.485   5.8663 -31.99384 9.045777 
1 1 1   23   12   19 o   29.759   5.8449   31.231   8.1826   28.287   8.3485 2.943960 11.68985 
1 1 1   23   12   20 o   15.987   4.7802   17.204   6.7823   14.771   6.7380 2.433339 9.560328 
1 1 1   23   12   21 f   27.214   5.8731   17.928   7.1416   36.499   9.3259 -18.57125 11.74627 
1 1 1   23   12   22 f   24.290   5.0141   12.352   5.8188   36.227   8.1673 -23.87468 10.02811 
1 1 1   23   12   23 o   32.041   6.0101   27.957   9.6394   36.126   7.1812 -8.169472 12.02025 
1 1 1   23   12   24 o   23.726   5.8028   26.611   7.9466   20.841   8.4582 5.769615 11.60562 
1 1 1   23   12   25 o   14.514   4.7888   12.845   6.0577   16.183   7.4186 -3.338656 9.577653 
1 1 1   23   12   26 o   14.436   4.9039   15.404   7.3511   13.469   6.4926 1.935673 9.807734 
1 1 1   23   13    0 o   22.716   2.4961   22.150   3.2544   23.281   3.7857 -1.130651 4.992251 
1 1 1   23   13    1 o   19.185   3.2254   21.147   3.9414   17.223   5.1066 3.923599 6.450763 
1 1 1   23   13    2 o   32.731   2.4408   32.655   2.9535   32.808   3.8868 -0.1527939 4.881660 
1 1 1   23   13    3 o   58.105   3.0044   60.290   4.5901   55.920   3.8777 4.370377 6.008815 
1 1 1   23   13    4 o   36.271   3.0004   33.424   4.8689   39.119   3.5076 -5.695217 6.000774 
1 1 1   23   13    5 o   42.342   2.5663   40.498   3.4446   44.186   3.8049 -3.687386 5.132500 
1 1 1   23   13    6 o   13.015   3.5961   14.283   5.1094   11.748   5.0619 2.534705 7.192285 
1 1 1   23   13    7 o   38.554   3.4380   20.867   5.8114   56.240   3.6752 -35.37312 6.876016 
1 1 1   23   13    8 o   90.550   3.0778   85.697   3.9592   95.403   4.7133 -9.705925 6.155522 
1 1 1   23   13    9 o   24.477   4.2289   23.711   5.6737   25.244   6.2723 -1.533026 8.457705 
1 1 1   23   13   10 o   44.809   3.6130   44.670   5.4613   44.947   4.7317 -0.2766533 7.225986 
1 1 1   23   13   11 o   17.004   4.4836   11.368   5.1528   22.640   7.3389 -11.27244 8.967196 
1 1 1   23   13   12 o   26.603   4.0252   15.678   6.0237   37.529   5.3407 -21.85111 8.050329 
1 1 1   23   13   13 o   22.904   4.6311   16.978   6.2421   28.829   6.8428 -11.85155 9.262203 
1 1 1   23   13   14 o   40.905   4.0825   19.734   6.8433   62.075   4.4536 -42.34086 8.164902 
1 1 1   23   13   15 o   24.661   4.7144   14.613   6.0191   34.710   7.2575 -20.09704 9.428731 
1 1 1   23   13   16 o   24.413   5.8109   22.859   8.1328   25.967   8.3020 -3.108349 11.62181 
1 1 1   23   13   17 o   17.278   5.0141   15.499   6.5474   19.057   7.5957 -3.558232 10.02812 
1 1 1   23   13   18 o   73.036   3.4853   70.910   4.6975   75.162   5.1499 -4.251945 6.970554 
1 1 1   23   13   19 o   36.015   4.7417   24.912   7.1519   47.119   6.2279 -22.20695 9.483493 
1 1 1   23   13   20 o   30.335   4.6287   19.575   7.0666   41.095   5.9803 -21.51970 9.257454 
1 1 1   23   13   21 o   30.701   5.4528   26.606   7.4518   34.795   7.9626 -8.188936 10.90558 
1 1 1   23   13   22 o   24.855   5.8941   20.128   7.8930   29.581   8.7558 -9.452576 11.78826 
1 1 1   23   13   23 o   21.314   5.2437   12.824   6.0006   29.803   8.6010 -16.97966 10.48739 
1 1 1   23   13   24 o   26.725   6.3230   25.818   8.4075   27.631   9.4464 -1.813576 12.64595 
1 1 1   23   13   25 o   13.894   4.6409   12.389   5.8897   15.399   7.1738 -3.009992 9.281863 
1 1 1   23   13   26 o   16.527   5.4211   16.264   7.7757   16.790   7.5558 -0.5258846 10.84216 
1 1 1   23   14    0 o   43.730   2.3359   42.003   2.9402   45.456   3.6304 -3.453487 4.671706 
1 1 1   23   14    1 o   64.533   2.7421   74.430   3.3853   54.635   4.3147 19.79508 5.484239 
1 1 1   23   14    2 o   54.428   2.7865   39.244   3.9110   69.613   3.9703 -30.36866 5.573090 
1 1 1   23   14    3 o   42.594   2.4799   34.082   3.7041   51.106   3.2983 -17.02385 4.959726 
1 1 1   23   14    4 o   34.015   3.2122   16.977   5.5339   51.054   3.2634 -34.07672 6.424411 
1 1 1   23   14    5 o   53.237   2.4544   52.068   3.2178   54.406   3.7071 -2.338081 4.908878 
1 1 1   23   14    6 o   42.688   3.1542   25.568   5.2947   59.808   3.4297 -34.24020 6.308467 
1 1 1   23   14    7 f   42.196   2.6846   44.561   3.3853   39.830   4.1674 4.731609 5.369110 
1 1 1   23   14    8 f   57.932   2.6083   59.097   3.4576   56.766   3.9062 2.330956 5.216623 
1 1 1   23   14    9 o   21.411   3.9437   15.403   5.8039   27.419   5.3408 -12.01593 7.887299 
1 1 1   23   14   10 o   24.602   3.9399   15.669   5.9890   33.536   5.1208 -17.86731 7.879749 
1 1 1   23   14   11 o   31.585   3.7728   21.158   6.1529   42.013   4.3677 -20.85453 7.545532 
1 1 1   23   14   12 o   22.443   4.3904   14.226   5.8800   30.661   6.5213 -16.43506 8.780721 
1 1 1   23   14   13 o   23.192   4.6645   17.552   6.3503   28.831   6.8341 -11.27917 9.329070 
1 1 1   23   14   14 o   37.639   4.3860   38.753   6.3814   36.525   6.0186 2.228218 8.771901 
1 1 1   23   14   15 f   30.563   4.0086   33.064   5.1536   28.063   6.1413 5.001093 8.017178 
1 1 1   23   14   16 o   34.373   4.3429   36.599   5.2207   32.146   6.9418 4.453110 8.685810 
1 1 1   23   14   17 o   34.153   4.4695   20.104   7.1950   48.202   5.3046 -28.09818 8.939056 
1 1 1   23   14   18 o   29.890   4.1731   14.334   6.3426   45.446   5.4249 -31.11215 8.346144 
1 1 1   23   14   19 o   22.471   5.3855   24.178   7.2233   20.763   7.9899 3.414679 10.77105 
1 1 1   23   14   20 o   34.861   4.7011   25.332   7.5768   44.390   5.5673 -19.05788 9.402294 
1 1 1   23   14   21 f   18.485   5.3001   13.352   6.1919   23.619   8.6039 -10.26627 10.60030 
1 1 1   23   14   22 o   30.646   5.3245   23.462   7.4340   37.830   7.6248 -14.36764 10.64902 
1 1 1   23   14   23 o   14.209   4.6360   12.782   6.0054   15.636   7.0644 -2.853704 9.271992 
1 1 1   23   14   24 o   26.002   5.8169   25.993   7.9131   26.011   8.5281 -0.1812744E-01 11.63381 
1 1 1   23   14   25 o   16.214   5.1026   16.099   7.1066   16.330   7.3242 -0.2317448 10.20528 
1 1 1   23   14   26 o   14.393   4.7800   13.197   6.2298   15.589   7.2514 -2.392252 9.559990 
1 1 1   23   15    0 o   66.406   3.4631   66.406   3.4631  ?   ?       ?      ? 
1 1 1   23   15    1 o   49.678   2.3703   51.624   3.0579   47.731   3.6225 3.893353 4.740559 
1 1 1   23   15    2 f   28.421   3.6100   25.972   5.7745   30.870   4.3341 -4.898317 7.220037 
1 1 1   23   15    3 o   12.864   3.5119   9.8402   4.4419   15.888   5.4410 -6.047836 7.023860 
1 1 1   23   15    4 o   17.977   3.8060   17.188   5.4360   18.765   5.3285 -1.576357 7.612067 
1 1 1   23   15    5 o   19.606   3.9401   19.036   5.5507   20.177   5.5934 -1.141253 7.880104 
1 1 1   23   15    6 o   18.974   3.7339   11.787   5.0319   26.161   5.5179 -14.37422 7.467746 
1 1 1   23   15    7 o   14.089   3.8885   15.725   5.7286   12.452   5.2598 3.272895 7.777035 
1 1 1   23   15    8 o   28.659   3.7114   22.198   6.0791   35.120   4.2593 -12.92247 7.422709 
1 1 1   23   15    9 o   34.517   3.3872   28.687   5.4962   40.346   3.9605 -11.65871 6.774471 
1 1 1   23   15   10 f   56.836   3.2869   44.975   5.2437   68.697   3.9646 -23.72168 6.573753 
1 1 1   23   15   11 o   22.514   3.8919   13.560   5.8901   31.467   5.0885 -17.90668 7.783740 
1 1 1   23   15   12 o   25.440   4.6259   19.432   6.5096   31.447   6.5742 -12.01456 9.251712 
1 1 1   23   15   13 o   39.955   3.8695   39.918   6.0238   39.992   4.8584 -0.7336044E-01 7.738945 
1 1 1   23   15   14 o   19.019   4.9519   17.532   6.7213   20.506   7.2739 -2.973896 9.903766 
1 1 1   23   15   15 o   24.209   5.2341   23.850   7.0476   24.567   7.7406 -0.7163239 10.46828 
1 1 1   23   15   16 o   32.744   4.3360   17.436   6.9255   48.053   5.2194 -30.61710 8.672042 
1 1 1   23   15   17 o   55.389   3.6357   62.849   4.3563   47.929   5.8221 14.91979 7.271453 
1 1 1   23   15   18 o   36.851   4.7108   38.821   5.7923   34.880   7.4307 3.941505 9.421620 
1 1 1   23   15   19 o   33.841   4.1017   15.102   6.7223   52.580   4.7019 -37.47769 8.203478 
1 1 1   23   15   20 o   73.457   3.7766   74.496   4.7860   72.419   5.8433 2.076637 7.553124 
1 1 1   23   15   21 o   36.664   4.9376   24.273   7.9224   49.056   5.8952 -24.78362 9.875110 
1 1 1   23   15   22 o   18.623   5.7067   18.395   8.4354   18.851   7.6882 -0.4559555 11.41334 
1 1 1   23   15   23 o   17.826   5.4384   18.778   7.9310   16.874   7.4435 1.904188 10.87682 
1 1 1   23   15   24 f   26.982   5.8800   18.441   7.6269   35.522   8.9515 -17.08168 11.76002 
1 1 1   23   15   25 o   23.180   6.1486   22.179   8.1634   24.182   9.1966 -2.003428 12.29713 
1 1 1   23   15   26 o   15.029   4.8613   13.443   6.3103   16.616   7.3966 -3.173504 9.722652 
1 1 1   23   16    0 o   20.288   3.0145   12.954   4.9347   27.623   3.4636 -14.66890 6.028902 
1 1 1   23   16    1 o   20.803   3.7576   19.661   6.3140   21.945   4.0759 -2.283274 7.515301 
1 1 1   23   16    2 o   54.076   2.5768   50.582   3.5967   57.571   3.6910 -6.988457 5.153588 
1 1 1   23   16    3 o   47.062   3.6439   26.672   5.9989   67.453   4.1382 -40.78159 7.287759 
1 1 1   23   16    4 o   75.133   3.3446   70.292   4.1486   79.973   5.2474 -9.680893 6.689255 
1 1 1   23   16    5 o   33.930   2.7565   36.592   3.8251   31.267   3.9701 5.325619 5.513029 
1 1 1   23   16    6 o   14.197   3.8510   17.410   5.9059   10.984   4.9437 6.426538 7.701965 
1 1 1   23   16    7 o   62.200   2.7998   71.906   3.7507   52.494   4.1579 19.41215 5.599609 
1 1 1   23   16    8 o   60.709   2.6610   61.942   3.7177   59.476   3.8082 2.465782 5.322037 
1 1 1   23   16    9 o   17.733   4.4257   18.714   6.2235   16.751   6.2941 1.962957 8.851458 
1 1 1   23   16   10 o   24.276   4.4378   24.950   6.2582   23.602   6.2938 1.347822 8.875669 
1 1 1   23   16   11 o   22.421   4.5596   19.350   6.7826   25.492   6.0957 -6.141924 9.119264 
1 1 1   23   16   12 o   19.471   4.6220   15.645   6.4157   23.298   6.6551 -7.652268 9.244048 
1 1 1   23   16   13 o   29.125   4.5635   32.080   6.0284   26.170   6.8528 5.909292 9.127030 
1 1 1   23   16   14 f   16.030   4.5924   15.793   6.4117   16.267   6.5766 -0.4738369 9.184887 
1 1 1   23   16   15 o   19.551   4.5726   14.240   6.2476   24.862   6.6784 -10.62251 9.145124 
1 1 1   23   16   16 o   20.299   4.8751   17.852   6.9676   22.746   6.8205 -4.894535 9.750227 
1 1 1   23   16   17 o   18.172   4.9221   19.291   7.2788   17.054   6.6277 2.237591 9.844114 
1 1 1   23   16   18 o   30.569   6.5018   34.324   10.969   26.815   6.9846 7.508980 13.00367 
1 1 1   23   16   19 o   28.506   6.6040   25.578   7.5691   31.434   10.824 -5.856321 13.20803 
1 1 1   23   16   20 o   21.852   5.5132   16.059   7.0482   27.645   8.4795 -11.58622 11.02631 
1 1 1   23   16   21 o   43.128   4.2757   41.598   5.8329   44.658   6.2532 -3.060814 8.551320 
1 1 1   23   16   22 o   16.453   5.0991   15.789   6.8869   17.116   7.5216 -1.327587 10.19822 
1 1 1   23   16   23 o   16.217   5.0405   16.834   7.2281   15.601   7.0273 1.232946 10.08107 
1 1 1   23   16   24 f   15.691   5.1701   13.971   6.5817   17.411   7.9751 -3.439422 10.34021 
1 1 1   23   16   25 o   14.618   4.7805   14.132   6.4413   15.103   7.0656 -0.9709921 9.560985 
1 1 1   23   16   26 o   18.040   5.4070   15.750   7.1495   20.330   8.1133 -4.580435 10.81392 
1 1 1   23   17    0 o   24.931   1.7405   23.638   2.0730   26.225   2.7965 -2.586975 3.481065 
1 1 1   23   17    1 o   15.838   3.4185   16.099   4.9459   15.577   4.7206 0.5221272 6.837064 
1 1 1   23   17    2 f   17.034   3.3277   12.895   4.8892   21.173   4.5155 -8.277705 6.655350 
1 1 1   23   17    3 o   13.196   3.6799   11.623   4.8201   14.768   5.5617 -3.144788 7.359728 
1 1 1   23   17    4 o   38.304   2.3885   39.500   3.1274   37.107   3.6111 2.393093 4.777083 
1 1 1   23   17    5 o   36.652   2.8723   34.736   3.9923   38.567   4.1305 -3.830605 5.744561 
1 1 1   23   17    6 o   15.030   3.9035   12.748   5.1916   17.312   5.8306 -4.564756 7.806932 
1 1 1   23   17    7 o   19.923   4.0859   16.928   5.7357   22.918   5.8208 -5.989504 8.171863 
1 1 1   23   17    8 o   33.166   3.4828   17.778   6.0902   48.553   3.3806 -30.77524 6.965534 
1 1 1   23   17    9 o   37.801   2.9656   34.098   4.4057   41.504   3.9711 -7.406322 5.931260 
1 1 1   23   17   10 f   40.229   3.1947   42.430   4.0611   38.028   4.9329 4.402168 6.389485 
1 1 1   23   17   11 o   18.503   4.4745   12.980   5.6150   24.026   6.9682 -11.04606 8.948984 
1 1 1   23   17   12 o   22.779   5.0740   21.534   7.7705   24.023   6.5268 -2.488398 10.14791 
1 1 1   23   17   13 o   34.963   3.8712   34.745   5.6148   35.181   5.3311 -0.4360771 7.742494 
1 1 1   23   17   14 o   31.800   4.1574   16.674   6.7181   46.926   4.8993 -30.25272 8.314836 
1 1 1   23   17   15 o   27.093   4.7441   25.549   7.2841   28.636   6.0803 -3.086571 9.488290 
1 1 1   23   17   16 o   14.937   4.4982   12.619   5.8785   17.256   6.8103 -4.636964 8.996488 
1 1 1   23   17   17 o   55.232   3.5079   57.628   4.8408   52.835   5.0782 4.792957 7.015830 
1 1 1   23   17   18 o   22.882   5.2257   21.274   7.7242   24.490   7.0404 -3.215612 10.45133 
1 1 1   23   17   19 o   42.191   3.9503   44.343   5.3230   40.039   5.8382 4.303802 7.900551 
1 1 1   23   17   20 o   22.741   4.6507   15.271   6.7381   30.211   6.4121 -14.94048 9.301455 
1 1 1   23   17   21 o   39.281   4.2156   41.874   5.9036   36.689   6.0193 5.184143 8.431178 
1 1 1   23   17   22 o   17.514   5.0293   17.411   7.2648   17.617   6.9570 -0.2062130 10.05868 
1 1 1   23   17   23 o   45.403   4.7340   48.294   6.5822   42.512   6.8057 5.782047 9.467946 
1 1 1   23   17   24 o   26.866   5.3391   17.084   7.5736   36.649   7.5276 -19.56450 10.67821 
1 1 1   23   17   25 o   22.343   5.8935   21.096   8.4521   23.590   8.2156 -2.494108 11.78707 
1 1 1   23   17   26 o   15.595   4.9181   14.642   6.8723   16.547   7.0374 -1.905524 9.836281 
1 1 1   23   18    0 f   36.399   1.7773   34.993   2.0034   37.804   2.9363 -2.810390 3.554631 
1 1 1   23   18    1 o   10.380   2.9723   9.3575   3.8754   11.403   4.5077 -2.045550 5.944596 
1 1 1   23   18    2 o   11.481   3.4197   10.455   4.4531   12.506   5.1910 -2.050855 6.839318 
1 1 1   23   18    3 o   19.029   3.3253   13.736   4.9830   24.321   4.4045 -10.58453 6.650550 
1 1 1   23   18    4 o   24.707   3.1842   16.511   5.3416   32.904   3.4674 -16.39319 6.368374 
1 1 1   23   18    5 o   16.483   3.9018   14.673   5.5467   18.293   5.4890 -3.620420 7.803507 
1 1 1   23   18    6 o   15.350   3.9050   13.953   5.6026   16.748   5.4412 -2.795657 7.810019 
1 1 1   23   18    7 o   35.742   2.8892   35.705   3.9072   35.779   4.2572 -0.7344055E-01 5.778403 
1 1 1   23   18    8 o   21.661   4.0687   15.668   5.8913   27.654   5.6133 -11.98539 8.137320 
1 1 1   23   18    9 o   27.721   3.7013   14.979   5.9974   40.464   4.3395 -25.48447 7.402686 
1 1 1   23   18   10 o   83.584   3.1998   82.139   4.4954   85.029   4.5550 -2.890091 6.399694 
1 1 1   23   18   11 o   14.441   4.1968   13.787   5.7581   15.095   6.1073 -1.308015 8.393698 
1 1 1   23   18   12 o   47.636   3.1828   48.626   4.3487   46.646   4.6485 1.980133 6.365524 
1 1 1   23   18   13 o   18.512   4.7265   14.910   6.3024   22.113   7.0455 -7.203017 9.453032 
1 1 1   23   18   14 o   12.755   4.0750   11.257   5.3175   14.252   6.1763 -2.995431 8.150053 
1 1 1   23   18   15 o   27.183   4.3862   19.807   6.9658   34.559   5.3323 -14.75182 8.772467 
1 1 1   23   18   16 o   19.950   4.9517   23.644   7.2791   16.256   6.7152 7.388685 9.903495 
1 1 1   23   18   17 o   26.651   4.2299   15.311   6.4846   37.990   5.4331 -22.67946 8.459765 
1 1 1   23   18   18 o   22.609   5.2427   22.211   7.7455   23.007   7.0675 -0.7966499 10.48535 
1 1 1   23   18   19 o   21.524   4.6226   15.163   6.7195   27.886   6.3499 -12.72273 9.245151 
1 1 1   23   18   20 o   45.059   3.8113   43.400   6.0436   46.717   4.6452 -3.316689 7.622548 
1 1 1   23   18   21 o   22.613   4.8976   16.341   7.1253   28.886   6.7213 -12.54443 9.795207 
1 1 1   23   18   22 o   20.576   6.0349   19.497   7.9096   21.656   9.1169 -2.158390 12.06976 
1 1 1   23   18   23 o   43.481   4.7111   49.345   6.2493   37.617   7.0515 11.72768 9.422153 
1 1 1   23   18   24 o   18.271   4.7879   12.766   6.1705   23.775   7.3227 -11.00916 9.575876 
1 1 1   23   18   25 o   23.680   5.7481   26.942   8.4885   20.417   7.7530 6.525021 11.49628 
1 1 1   23   18   26 f   17.600   5.3909   17.929   7.8757   17.271   7.3635 0.6579094 10.78181 
1 1 1   23   19    0 o   19.763   2.6754   14.373   4.2423   25.153   3.2609 -10.78005 5.350734 
1 1 1   23   19    1 o   43.427   1.9718   42.192   2.5055   44.662   3.0453 -2.470985 3.943525 
1 1 1   23   19    2 o   25.904   2.5737   31.281   2.4261   20.527   4.5398 10.75368 5.147404 
1 1 1   23   19    3 f   37.145   2.6043   34.809   3.9013   39.482   3.4509 -4.672565 5.208537 
1 1 1   23   19    4 o   14.467   3.7473   13.286   5.3015   15.647   5.2973 -2.361144 7.494510 
1 1 1   23   19    5 o   26.415   3.5328   30.738   4.4711   22.092   5.4710 8.646366 7.065633 
1 1 1   23   19    6 o   11.771   3.6277   9.8859   4.6245   13.657   5.5907 -3.770684 7.255470 
1 1 1   23   19    7 o   15.431   4.0226   17.724   5.8301   13.138   5.5439 4.585751 8.045193 
1 1 1   23   19    8 o   28.290   3.6409   31.737   4.5993   24.843   5.6453 6.894348 7.281702 
1 1 1   23   19    9 f   20.836   3.5734   11.966   5.3329   29.705   4.7578 -17.73819 7.146770 
1 1 1   23   19   10 o   51.240   3.0365   48.361   4.0838   54.119   4.4950 -5.758202 6.073062 
1 1 1   23   19   11 o   27.370   3.9165   16.386   6.2644   38.353   4.7023 -21.96694 7.832904 
1 1 1   23   19   12 o   23.242   4.6367   26.403   6.1880   20.081   6.9069 6.322666 9.273398 
1 1 1   23   19   13 o   19.953   4.4239   12.978   5.7426   26.929   6.7309 -13.95051 8.847717 
1 1 1   23   19   14 o   13.346   4.2231   12.131   5.6220   14.561   6.3034 -2.430613 8.446289 
1 1 1   23   19   15 o   18.329   4.9116   16.408   6.6024   20.250   7.2734 -3.841465 9.823118 
1 1 1   23   19   16 o   23.982   4.0676   12.745   5.8447   35.220   5.6588 -22.47506 8.135242 
1 1 1   23   19   17 o   47.390   3.4402   50.172   4.5005   44.609   5.2043 5.562496 6.880363 
1 1 1   23   19   18 o   25.094   4.7769   16.215   6.9222   33.974   6.5847 -17.75914 9.553816 
1 1 1   23   19   19 o   15.997   4.6638   14.467   6.4936   17.527   6.6960 -3.059574 9.327525 
1 1 1   23   19   20 o   44.292   3.7258   44.813   5.7552   43.772   4.7332 1.040241 7.451556 
1 1 1   23   19   21 o   17.709   4.9143   15.642   6.9045   19.776   6.9949 -4.134295 9.828528 
1 1 1   23   19   22 o   37.723   4.6256   35.194   7.6694   40.253   5.1734 -5.058548 9.251143 
1 1 1   23   19   23 o   18.829   6.0880   24.031   10.472   13.627   6.2119 10.40459 12.17608 
1 1 1   23   19   24 o   14.811   4.7280   15.698   7.0732   13.924   6.2759 1.773745 9.456022 
1 1 1   23   19   25 o   13.106   4.4265   14.046   6.6735   12.167   5.8173 1.878864 8.853052 
1 1 1   23   19   26 o   16.559   5.1638   17.942   7.7878   15.176   6.7829 2.765692 10.32756 
1 1 1   23   20    0 o   9.5452   2.8348   9.9626   3.9649   9.1278   4.0526 0.8347616 5.669595 
1 1 1   23   20    1 o   52.168   2.3179   55.315   3.3126   49.021   3.2430 6.293579 4.635795 
1 1 1   23   20    2 o   12.338   3.2800   11.634   4.2614   13.042   4.9874 -1.407568 6.560005 
1 1 1   23   20    3 o   41.995   2.3906   37.285   3.1418   46.705   3.6039 -9.420364 4.781167 
1 1 1   23   20    4 f   26.604   2.9030   27.262   4.2944   25.947   3.9073 1.314934 5.805977 
1 1 1   23   20    5 o   27.656   3.4505   17.361   5.6610   37.952   3.9467 -20.59106 6.900964 
1 1 1   23   20    6 o   37.152   2.5823   37.521   3.7144   36.784   3.5885 0.7371826 5.164674 
1 1 1   23   20    7 o   12.668   3.8325   12.450   5.3663   12.886   5.4731 -0.4351902 7.665049 
1 1 1   23   20    8 o   22.807   3.6135   30.719   4.1889   14.895   5.8892 15.82392 7.227033 
1 1 1   23   20    9 o   11.309   3.5947   11.806   5.1348   10.813   5.0321 0.9927015 7.189456 
1 1 1   23   20   10 o   20.365   3.9248   13.346   5.4869   27.385   5.6135 -14.03981 7.849665 
1 1 1   23   20   11 o   55.190   2.9980   53.832   3.9840   56.548   4.4809 -2.715927 5.995909 
1 1 1   23   20   12 o   39.092   3.9186   19.595   6.6127   58.589   4.2064 -38.99364 7.837151 
1 1 1   23   20   13 o   33.175   4.3720   32.700   5.8715   33.650   6.4794 -0.9501610 8.743926 
1 1 1   23   20   14 f   32.328   4.7468   33.214   7.0825   31.442   6.3219 1.772079 9.493603 
1 1 1   23   20   15 o   48.894   4.4681   28.281   7.4980   69.507   4.8618 -41.22614 8.936297 
1 1 1   23   20   16 o   18.981   4.8765   15.463   6.5655   22.499   7.2122 -7.035701 9.753051 
1 1 1   23   20   17 o   17.493   4.9734   15.421   6.7169   19.565   7.3364 -4.144019 9.946876 
1 1 1   23   20   18 o   40.023   4.6906   28.467   7.8523   51.579   5.1331 -23.11169 9.381234 
1 1 1   23   20   19 o   42.788   3.7177   41.696   5.6991   43.879   4.7755 -2.183117 7.435414 
1 1 1   23   20   20 o   15.150   4.7419   15.786   6.9528   14.514   6.4499 1.271375 9.483797 
1 1 1   23   20   21 o   17.801   5.0380   17.272   7.2136   18.329   7.0350 -1.056744 10.07606 
1 1 1   23   20   22 o   18.180   5.3000   17.994   7.5300   18.365   7.4603 -0.3708858 10.59991 
1 1 1   23   20   23 o   19.044   5.8107   19.038   8.9211   19.050   7.4480 -0.1154900E-01 11.62146 
1 1 1   23   20   24 o   15.235   4.8635   15.675   6.9537   14.795   6.8015 0.8798923 9.726974 
1 1 1   23   20   25 o   14.692   4.7655   14.958   6.9999   14.427   6.4686 0.5302420 9.531042 
1 1 1   23   21    0 o   14.355   3.4098   13.758   4.8330   14.951   4.8114 -1.193234 6.819604 
1 1 1   23   21    1 o   33.197   2.3482   33.454   2.9344   32.940   3.6667 0.5148239 4.696354 
1 1 1   23   21    2 o   23.189   2.8098   20.120   4.1435   26.257   3.7962 -6.137148 5.619613 
1 1 1   23   21    3 o   22.064   2.8823   22.559   3.4931   21.570   4.5859 0.9885292 5.764684 
1 1 1   23   21    4 o   33.396   2.1660   29.769   3.0323   37.022   3.0938 -7.253355 4.332044 
1 1 1   23   21    5 o   48.211   2.7937   44.831   4.0154   51.591   3.8852 -6.759727 5.587331 
1 1 1   23   21    6 o   50.069   2.6711   57.386   3.3825   42.753   4.1350 14.63270 5.342238 
1 1 1   23   21    7 o   12.899   3.8827   12.976   5.5092   12.821   5.4728 0.1548300 7.765484 
1 1 1   23   21    8 o   28.410   3.6825   22.241   5.8445   34.579   4.4814 -12.33850 7.364922 
1 1 1   23   21    9 o   47.667   2.9661   45.403   4.1089   49.931   4.2787 -4.527401 5.932145 
1 1 1   23   21   10 o   22.257   4.1752   17.387   6.2939   27.126   5.4877 -9.739523 8.350324 
1 1 1   23   21   11 o   13.732   4.0949   13.025   5.5623   14.438   6.0110 -1.413749 8.189728 
1 1 1   23   21   12 o   53.883   3.0570   57.804   3.9092   49.963   4.7010 7.840900 6.113979 
1 1 1   23   21   13 o   29.176   3.8641   13.058   5.8063   45.293   5.1002 -32.23559 7.728206 
1 1 1   23   21   14 o   19.269   4.3129   12.529   5.6560   26.009   6.5126 -13.47968 8.625788 
1 1 1   23   21   15 o   42.195   3.7322   42.837   4.6536   41.553   5.8362 1.284492 7.464420 
1 1 1   23   21   16 o   22.330   5.2914   20.123   8.1868   24.536   6.7063 -4.413464 10.58286 
1 1 1   23   21   17 o   15.556   6.6473  ?   ?    15.556   6.6473      ?      ? 
1 1 1   23   21   18 o   39.472   3.8120   36.749   5.5906   42.196   5.1836 -5.446884 7.623966 
1 1 1   23   21   19 o   20.374   5.9823   18.654   7.3586   22.094   9.4340 -3.440138 11.96451 
1 1 1   23   21   20 o   24.091   5.5112   24.887   8.0078   23.295   7.5741 1.591408 11.02231 
1 1 1   23   21   21 o   13.443   4.4505   13.848   6.4914   13.039   6.0902 0.8085823 8.901082 
1 1 1   23   21   22 f   32.243   4.9879   32.571   7.3446   31.915   6.7507 0.6567268 9.975724 
1 1 1   23   21   23 o   17.191   5.5369   18.106   8.6438   16.275   6.9220 1.831091 11.07380 
1 1 1   23   21   24 o   16.812   5.0651   15.482   6.9906   18.142   7.3316 -2.660452 10.13018 
1 1 1   23   21   25 o   15.376   4.9671   14.835   6.9851   15.918   7.0638 -1.083272 9.934223 
1 1 1   23   22    0 o   35.310   3.3435   24.717   4.4776   45.902   4.9667 -21.18504 6.687084 
1 1 1   23   22    1 o   13.508   3.2812   12.766   4.3849   14.251   4.8825 -1.484746 6.562468 
1 1 1   23   22    2 o   24.220   2.6771   25.153   3.3611   23.287   4.1678 1.865799 5.354163 
1 1 1   23   22    3 o   30.524   2.5459   30.069   3.2043   30.979   3.9572 -0.9101238 5.091835 
1 1 1   23   22    4 o   27.754   2.5751   25.669   3.4062   29.840   3.8629 -4.171396 5.150187 
1 1 1   23   22    5 o   21.221   3.6022   18.190   4.6020   24.253   5.5429 -6.062845 7.204339 
1 1 1   23   22    6 f   19.784   4.1067   19.863   6.0666   19.706   5.5368 0.1571064 8.213374 
1 1 1   23   22    7 o   14.374   3.9059   11.996   5.5473   16.752   5.5002 -4.756310 7.811801 
1 1 1   23   22    8 o   14.074   4.1094   14.361   5.9910   13.786   5.6262 0.5748177 8.218709 
1 1 1   23   22    9 o   44.065   3.1092   36.498   4.6476   51.632   4.1315 -15.13358 6.218437 
1 1 1   23   22   10 o   42.272   3.1569   38.491   4.5662   46.054   4.3605 -7.563240 6.313834 
1 1 1   23   22   11 o   14.619   4.3179   12.925   5.4650   16.314   6.6867 -3.388847 8.635888 
1 1 1   23   22   12 o   27.363   3.6718   13.032   5.7614   41.694   4.5537 -28.66204 7.343685 
1 1 1   23   22   13 o   21.752   4.7746   21.470   6.6944   22.033   6.8098 -0.5631294 9.549255 
1 1 1   23   22   14 o   15.561   4.4795   15.761   6.1235   15.362   6.5396 0.3992691 8.959015 
1 1 1   23   22   15 o   22.791   5.5643   22.454   8.6746   23.129   6.9710 -0.6756630 11.12851 
1 1 1   23   22   16 o   19.561   4.3103   12.189   5.6421   26.933   6.5177 -14.74384 8.620544 
1 1 1   23   22   17 o   20.116   4.7751   15.272   6.4316   24.961   7.0597 -9.689106 9.550134 
1 1 1   23   22   18 o   47.643   3.8317   49.377   4.9922   45.909   5.8144 3.468723 7.663498 
1 1 1   23   22   19 o   48.591   5.7571   46.200   10.601   50.983   4.4950 -4.783073 11.51417 
1 1 1   23   22   20 o   31.775   4.4596   17.303   7.1329   46.247   5.3547 -28.94406 8.919122 
1 1 1   23   22   21 o   28.515   4.4001   16.275   6.9696   40.755   5.3731 -24.47951 8.800276 
1 1 1   23   22   22 o   28.334   5.3762   27.867   7.8605   28.802   7.3367 -0.9344406 10.75243 
1 1 1   23   22   23 o   23.656   5.7869   26.742   8.4626   20.571   7.8953 6.170755 11.57374 
1 1 1   23   22   24 o   30.392   4.3801   13.897   6.5351   46.887   5.8338 -32.98934 8.760170 
1 1 1   23   23    0 o   18.620   5.1961   18.620   5.1961  ?   ?       ?      ? 
1 1 1   23   23    1 o   22.694   4.2626   19.069   5.1149   26.319   6.8202 -7.250277 8.525121 
1 1 1   23   23    2 o   24.893   2.8185   23.607   3.7739   26.180   4.1872 -2.573347 5.636967 
1 1 1   23   23    3 o   57.160   2.4768   56.505   3.2390   57.814   3.7480 -1.309475 4.953618 
1 1 1   23   23    4 o   28.539   2.6771   27.092   3.1399   29.986   4.3370 -2.893326 5.354279 
1 1 1   23   23    5 o   15.293   3.1936   19.892   4.3260   10.693   4.6992 9.198643 6.387239 
1 1 1   23   23    6 o   30.890   2.5461   31.475   3.1408   30.304   4.0081 1.171328 5.092150 
1 1 1   23   23    7 o   34.458   3.3938   33.620   4.8783   35.296   4.7194 -1.675461 6.787543 
1 1 1   23   23    8 o   28.244   3.7555   29.539   5.3515   26.950   5.2704 2.589138 7.511037 
1 1 1   23   23    9 o   19.072   3.8281   11.026   5.1626   27.117   5.6539 -16.09077 7.656249 
1 1 1   23   23   10 o   16.922   4.3762   12.666   5.7112   21.177   6.6321 -8.511420 8.752339 
1 1 1   23   23   11 o   16.706   4.5577   17.827   6.4822   15.585   6.4087 2.241859 9.115398 
1 1 1   23   23   12 o   16.777   4.5911   18.255   6.5604   15.299   6.4245 2.955465 9.182232 
1 1 1   23   23   13 o   47.320   3.2218   49.555   4.2148   45.085   4.8740 4.470474 6.443579 
1 1 1   23   23   14 o   29.064   5.5159   29.357   8.9184   28.770   6.4933 0.5870266 11.03182 
1 1 1   23   23   15 o   18.087   4.4765   13.066   5.8122   23.108   6.8098 -10.04247 8.952935 
1 1 1   23   23   16 o   21.489   5.4238   14.989   6.4408   27.989   8.7285 -12.99988 10.84756 
1 1 1   23   23   17 o   18.845   4.8485   17.922   6.7146   19.767   6.9960 -1.845522 9.696908 
1 1 1   23   23   18 o   45.053   4.3107   46.280   5.1167   43.827   6.9388 2.452457 8.621376 
1 1 1   23   23   19 o   17.268   5.3267   19.199   8.3894   15.336   6.5662 3.863154 10.65347 
1 1 1   23   23   20 o   13.810   4.4405   13.462   6.1956   14.158   6.3628 -0.6963367 8.880925 
1 1 1   23   23   21 o   14.750   4.5467   12.363   5.8051   17.136   6.9994 -4.773084 9.093438 
1 1 1   23   23   22 o   14.235   4.6037   14.668   6.7274   13.802   6.2863 0.8656235 9.207359 
1 1 1   23   23   23 o   16.971   5.0215   16.026   6.9918   17.915   7.2095 -1.889151 10.04301 
1 1 1   23   23   24 o   23.977   6.2104   22.275   9.8909   25.678   7.5132 -3.403246 12.42086 
1 1 1   23   24    0 o   23.875   4.6636   23.875   4.6636  ?   ?       ?      ? 
1 1 1   23   24    1 o   19.301   5.2946   19.301   5.2946  ?   ?       ?      ? 
1 1 1   23   24    2 o   32.203   2.6888   38.635   3.4770   25.771   4.1024 12.86319 5.377666 
1 1 1   23   24    3 o   34.141   2.4098   36.057   3.0203   32.225   3.7558 3.831535 4.819598 
1 1 1   23   24    4 o   18.338   3.5943   20.998   4.5679   15.678   5.5507 5.319478 7.188590 
1 1 1   23   24    5 o   21.768   3.7390   21.240   4.8523   22.295   5.6899 -1.054693 7.477957 
1 1 1   23   24    6 o   33.753   2.5715   27.300   3.6709   40.207   3.6021 -12.90659 5.143042 
1 1 1   23   24    7 o   29.247   2.9821   26.716   3.7460   31.779   4.6412 -5.063042 5.964283 
1 1 1   23   24    8 o   19.251   3.8205   17.084   5.1973   21.419   5.6013 -4.334763 7.641062 
1 1 1   23   24    9 o   35.066   3.7589   23.043   6.3789   47.088   3.9783 -24.04537 7.517739 
1 1 1   23   24   10 o   15.958   4.2881   15.114   6.1508   16.802   5.9766 -1.688103 8.576230 
1 1 1   23   24   11 o   19.533   4.8815   18.831   6.9056   20.235   6.9014 -1.403349 9.762969 
1 1 1   23   24   12 o   27.992   4.7505   27.743   6.6756   28.241   6.7606 -0.4979401 9.501085 
1 1 1   23   24   13 o   41.104   4.9166   38.765   8.2200   43.444   5.3967 -4.679604 9.833239 
1 1 1   23   24   14 o   16.633   4.7610   15.701   6.5627   17.565   6.8992 -1.863832 9.522010 
1 1 1   23   24   15 o   19.377   4.9469   14.735   6.3763   24.018   7.5651 -9.282750 9.893823 
1 1 1   23   24   16 o   14.224   4.3528   12.859   5.8859   15.589   6.4144 -2.729902 8.705650 
1 1 1   23   24   17 o   15.577   4.6503   17.362   6.9892   13.792   6.1361 3.570021 9.300550 
1 1 1   23   24   18 o   13.915   4.3248   12.993   5.8606   14.837   6.3615 -1.844065 8.649569 
1 1 1   23   24   19 f   26.591   5.0476   26.745   6.9805   26.438   7.2929 0.3067894 10.09528 
1 1 1   23   24   20 o   13.403   4.2707   10.882   5.3014   15.924   6.6969 -5.041877 8.541335 
1 1 1   23   24   21 o   16.607   5.2090   12.165   5.7804   21.050   8.6674 -8.884584 10.41808 
1 1 1   23   24   22 f   13.093   4.2461   11.431   5.5153   14.755   6.4576 -3.323994 8.492283 
1 1 1   23   24   23 o   18.453   5.3305   17.909   7.5123   18.998   7.5645 -1.089321 10.66098 
1 1 1   23   25    0 o   14.717   5.1591   14.717   5.1591  ?   ?       ?      ? 
1 1 1   23   25    1 f   10.298   4.6312   10.298   4.6312  ?   ?       ?      ? 
1 1 1   23   25    2 o   14.458   3.4733   10.562   4.7621   18.355   5.0574 -7.793636 6.946561 
1 1 1   23   25    3 o   13.021   3.6145   11.690   4.7312   14.352   5.4658 -2.661962 7.229061 
1 1 1   23   25    4 o   20.323   3.5333   21.986   4.4212   18.660   5.5128 3.325626 7.066657 
1 1 1   23   25    5 o   11.788   3.5332   10.103   4.5131   13.473   5.4376 -3.370598 7.066476 
1 1 1   23   25    6 o   18.847   3.9278   20.372   4.9349   17.321   6.1121 3.051752 7.855588 
1 1 1   23   25    7 o   31.665   3.1435   34.122   3.3530   29.208   5.3183 4.913942 6.287060 
1 1 1   23   25    8 o   23.620   3.5369   25.511   4.1585   21.730   5.7223 3.780884 7.073769 
1 1 1   23   25    9 o   14.226   3.8318   13.771   4.9711   14.681   5.8326 -0.9099646 7.663622 
1 1 1   23   25   10 o   19.591   4.5911   21.757   6.9203   17.424   6.0352 4.332695 9.182291 
1 1 1   23   25   11 o   14.428   4.2675   16.660   6.6175   12.197   5.3902 4.463803 8.534960 
1 1 1   23   25   12 o   21.370   4.8062   23.500   6.8586   19.241   6.7348 4.259089 9.612389 
1 1 1   23   25   13 o   14.857   4.4737   14.586   6.1804   15.128   6.4698 -0.5423651 8.947387 
1 1 1   23   25   14 o   21.074   4.8794   15.294   6.4288   26.855   7.3418 -11.56040 9.758714 
1 1 1   23   25   15 o   25.895   4.2727   13.568   6.1264   38.222   5.9575 -24.65443 8.545423 
1 1 1   23   25   16 o   25.194   4.8432   16.996   6.9849   33.393   6.7109 -16.39763 9.686336 
1 1 1   23   25   17 o   13.245   4.3206   12.301   5.6831   14.190   6.5094 -1.888415 8.641204 
1 1 1   23   25   18 o   19.807   5.2527   19.943   7.2628   19.671   7.5904 0.2715492 10.50531 
1 1 1   23   25   19 o   13.714   4.3802   13.518   6.1679   13.910   6.2210 -0.3919315 8.760381 
1 1 1   23   25   20 o   14.760   4.5737   15.028   6.5807   14.493   6.3537 0.5354071 9.147394 
1 1 1   23   25   21 o   14.728   4.5982   14.341   6.3974   15.116   6.6066 -0.7754965 9.196410 
1 1 1   23   25   22 o   15.224   4.6266   11.912   5.7529   18.536   7.2476 -6.623779 9.253293 
1 1 1   23   26    0 o   9.9140   4.4950   9.9140   4.4950  ?   ?       ?      ? 
1 1 1   23   26    1 o   12.320   4.9775   12.320   4.9775  ?   ?       ?      ? 
1 1 1   23   26    2 o   30.226   4.1438   30.226   4.1438  ?   ?       ?      ? 
1 1 1   23   26    3 f   26.261   4.3001   23.385   5.1827   29.136   6.8632 -5.750834 8.600238 
1 1 1   23   26    4 o   16.678   3.6894   19.416   4.9312   13.940   5.4892 5.475366 7.378881 
1 1 1   23   26    5 f   11.929   3.5801   11.314   4.8295   12.545   5.2862 -1.231278 7.160161 
1 1 1   23   26    6 o   35.100   2.7583   39.007   2.9694   31.193   4.6491 7.813820 5.516512 
1 1 1   23   26    7 o   29.478   3.1480   30.877   3.5794   28.079   5.1796 2.798222 6.296039 
1 1 1   23   26    8 o   22.397   3.7345   28.245   3.8918   16.549   6.3750 11.69613 7.469050 
1 1 1   23   26    9 o   19.157   3.9964   22.497   5.0097   15.816   6.2280 6.681268 7.992803 
1 1 1   23   26   10 o   14.331   3.8702   14.790   5.3730   13.873   5.5717 0.9169521 7.740318 
1 1 1   23   26   11 o   23.633   3.5264   23.868   3.8165   23.399   5.9310 0.4687004 7.052830 
1 1 1   23   26   12 o   25.953   4.6180   25.793   6.7876   26.113   6.2636 -0.3202877 9.236021 
1 1 1   23   26   13 o   19.380   5.2384   19.956   8.4652   18.804   6.1730 1.151390 10.47688 
1 1 1   23   26   14 o   21.618   5.0495   19.279   6.9509   23.957   7.3262 -4.677849 10.09895 
1 1 1   23   26   15 o   25.177   5.0091   18.782   7.0831   31.573   7.0849 -12.79143 10.01827 
1 1 1   23   26   16 o   28.488   4.2107   14.845   6.5061   42.131   5.3471 -27.28604 8.421442 
1 1 1   23   26   17 o   25.553   5.0642   18.317   7.1337   32.789   7.1898 -14.47260 10.12832 
1 1 1   23   26   18 o   21.909   5.2619   15.632   6.7287   28.185   8.0917 -12.55342 10.52377 
1 1 1   23   26   19 o   17.854   5.2052   15.883   6.6789   19.826   7.9855 -3.943224 10.41032 
1 1 1   23   26   20 o   20.097   5.4910   18.218   7.3339   21.976   8.1742 -3.758282 10.98193 
1 1 1   23   26   21 o   18.046   5.0885   18.283   7.3541   17.810   7.0349 0.4727268 10.17710 
1 1 1   23   27    0 o   11.075   4.7594   11.075   4.7594  ?   ?       ?      ? 
1 1 1   23   27    1 o   17.198   5.5381   17.198   5.5381  ?   ?       ?      ? 
1 1 1   23   27    2 o   21.964   5.1939   21.964   5.1939  ?   ?       ?      ? 
1 1 1   23   27    3 o   10.531   4.7738   10.531   4.7738  ?   ?       ?      ? 
1 1 1   23   27    4 o   17.416   4.0727   18.346   5.9200   16.486   5.5947 1.859516 8.145349 
1 1 1   23   27    5 o   24.572   3.2669   26.307   3.9112   22.837   5.2339 3.469543 6.533851 
1 1 1   23   27    6 o   11.861   3.5037   13.598   5.2535   10.124   4.6372 3.473579 7.007366 
1 1 1   23   27    7 f   18.230   3.9956   13.605   5.2665   22.856   6.0103 -9.251035 7.991185 
1 1 1   23   27    8 o   34.727   3.1168   36.916   3.3298   32.539   5.2699 4.377220 6.233666 
1 1 1   23   27    9 o   25.635   3.5122   29.061   3.8697   22.209   5.8623 6.852528 7.024337 
1 1 1   23   27   10 o   24.489   3.8197   22.989   5.0358   25.989   5.7446 -2.999794 7.639370 
1 1 1   23   27   11 o   18.514   3.8490   22.779   5.1700   14.249   5.7036 8.529867 7.698081 
1 1 1   23   27   12 o   14.467   4.1335   15.052   5.8660   13.881   5.8252 1.171082 8.266995 
1 1 1   23   27   13 o   15.843   4.5184   16.643   6.6750   15.043   6.0917 1.599478 9.036820 
1 1 1   23   27   14 o   18.087   5.3925   15.227   6.3863   20.947   8.6910 -5.719396 10.78506 
1 1 1   23   27   15 o   14.285   4.3330   13.965   6.1800   14.604   6.0751 -0.6393194 8.666032 
1 1 1   23   27   16 o   18.514   5.6339   23.239   9.3228   13.789   6.3284 9.449973 11.26780 
1 1 1   23   27   17 o   15.978   4.8810   16.327   6.8857   15.630   6.9198 0.6967077 9.761971 
1 1 1   23   27   18 o   16.194   4.9058   14.873   6.5154   17.515   7.3360 -2.642205 9.811598 
1 1 1   23   27   19 o   14.111   4.5641   12.812   5.9428   15.410   6.9288 -2.597511 9.128278 
1 1 1   23   27   20 o   16.046   4.9800   15.560   6.7304   16.532   7.3420 -0.9715319 9.960035 
1 1 1   23   28    0 o   22.554   5.6472   22.554   5.6472  ?   ?       ?      ? 
1 1 1   23   28    1 o   18.203   5.4015   18.203   5.4015  ?   ?       ?      ? 
1 1 1   23   28    2 o   17.183   5.4576   17.183   5.4576  ?   ?       ?      ? 
1 1 1   23   28    3 o   23.347   5.2909   23.347   5.2909  ?   ?       ?      ? 
1 1 1   23   28    4 o   16.316   5.8004   16.316   5.8004  ?   ?       ?      ? 
1 1 1   23   28    5 o   11.606   3.5185   10.650   4.6552   12.561   5.2771 -1.910866 7.036959 
1 1 1   23   28    6 o   15.404   4.0338   14.272   5.4248   16.536   5.9714 -2.264418 8.067637 
1 1 1   23   28    7 o   24.484   3.4786   27.725   3.5532   21.243   5.9814 6.481964 6.957134 
1 1 1   23   28    8 o   23.042   3.7921   22.584   5.0792   23.500   5.6322 -0.9160957 7.584170 
1 1 1   23   28    9 o   15.591   4.0571   15.855   5.6136   15.327   5.8589 0.5279188 8.114134 
1 1 1   23   28   10 o   18.900   4.1736   20.268   5.4236   17.532   6.3452 2.736000 8.347248 
1 1 1   23   28   11 f   16.756   4.4219   14.533   6.0182   18.980   6.4803 -4.447754 8.843800 
1 1 1   23   28   12 o   13.371   4.0511   13.388   5.7265   13.354   5.7318 0.3445244E-01 8.102269 
1 1 1   23   28   13 o   21.806   4.9868   21.573   6.4523   22.039   7.6052 -0.4664593 9.973534 
1 1 1   23   28   14 o   35.641   2.8855   32.332   3.7726   38.950   4.3673 -6.618923 5.771093 
1 1 1   23   28   15 o   21.847   5.8130   18.975   6.9025   24.719   9.3551 -5.744534 11.62593 
1 1 1   23   28   16 o   13.664   4.2911   13.103   5.9280   14.226   6.2059 -1.123392 8.582184 
1 1 1   23   28   17 o   14.339   4.3148   17.673   6.8976   11.004   5.1858 6.669128 8.629614 
1 1 1   23   28   18 f   18.460   5.2092   16.430   6.8773   20.491   7.8260 -4.060946 10.41846 
1 1 1   23   29    2 o   12.950   5.6306   12.950   5.6306  ?   ?       ?      ? 
1 1 1   23   29    3 o   22.411   6.1342   22.411   6.1342  ?   ?       ?      ? 
1 1 1   23   29    4 o   15.111   6.2956   15.111   6.2956  ?   ?       ?      ? 
1 1 1   23   29    5 o   20.156   7.1882   20.156   7.1882  ?   ?       ?      ? 
1 1 1   23   29    6 o   19.951   4.3370   19.290   5.5534   20.612   6.6633 -1.322422 8.674044 
1 1 1   23   29    7 o   13.210   3.8366   13.374   5.4420   13.047   5.4096 0.3271046 7.673296 
1 1 1   23   29    8 o   10.673   3.4542   11.396   5.0652   9.9507   4.6977 1.445424 6.908327 
1 1 1   23   29    9 f   14.990   4.2886   17.077   6.6221   12.904   5.4512 4.172694 8.577184 
1 1 1   23   29   10 o   20.388   4.5868   25.074   6.7313   15.701   6.2326 9.373041 9.173660 
1 1 1   23   29   11 o   22.054   4.6644   20.620   7.0036   23.488   6.1625 -2.868032 9.328815 
1 1 1   23   29   12 o   14.234   4.2236   15.377   6.1816   13.091   5.7570 2.285892 8.447168 
1 1 1   23   29   13 o   14.307   4.1686   15.671   6.1622   12.943   5.6156 2.727857 8.337156 
1 1 1   23   29   14 o   16.040   4.1927   11.587   5.3241   20.493   6.4783 -8.905495 8.385408 
1 1 1   23   29   15 f   16.607   4.2219   13.608   5.3223   19.607   6.5553 -5.999088 8.443887 
1 1 1   23   29   16 f   18.938   5.4712   12.881   5.8854   24.996   9.2249 -12.11418 10.94241 
1 1 1   23   30    8 f   13.675   3.9670   15.494   5.9558   11.855   5.2418 3.639401 7.933966 
1 1 1   23   30    9 o   16.686   4.3619   15.343   6.1061   18.029   6.2306 -2.686137 8.723839 
1 1 1   23   30   10 o   18.433   4.5173   19.565   6.3311   17.300   6.4452 2.265009 9.034550 
1 1 1   23   30   11 o   15.150   4.6725   13.722   5.7834   16.578   7.3405 -2.856277 9.345086 
1 1 1   24   -7    0 o   15.747   4.7580   14.378   6.3993   17.115   7.0429 -2.737431 9.515951 
1 1 1   24   -7    1 o   20.056   5.1816   20.562   7.4600   19.549   7.1933 1.012100 10.36313 
1 1 1   24   -7    2 o   12.851   4.0167   11.715   4.9837   13.988   6.3007 -2.272750 8.033452 
1 1 1   24   -7    3 o   17.168   4.9745   17.911   7.3483   16.425   6.7070 1.485456 9.948999 
1 1 1   24   -6    0 o   14.915   4.1021   15.739   5.2871   14.090   6.2734 1.649333 8.204206 
1 1 1   24   -6    1 o   14.748   4.5135   13.293   6.1137   16.203   6.6414 -2.909762 9.026976 
1 1 1   24   -6    2 o   20.842   5.2674   20.287   7.5777   21.396   7.3184 -1.108835 10.53471 
1 1 1   24   -6    3 o   16.593   4.5428   14.019   5.6299   19.166   7.1311 -5.146616 9.085598 
1 1 1   24   -6    4 o   13.432   4.4204   14.307   6.5396   12.557   5.9491 1.750353 8.840709 
1 1 1   24   -6    5 o   14.017   4.2279   12.795   5.3476   15.239   6.5502 -2.444121 8.455844 
1 1 1   24   -6    6 o   17.163   4.9311   14.823   6.7852   19.503   7.1572 -4.679976 9.862296 
1 1 1   24   -6    7 o   17.047   5.1558   17.804   7.6597   16.289   6.9035 1.514830 10.31162 
1 1 1   24   -5    0 o   16.096   4.6299   14.465   6.0264   17.726   7.0303 -3.261326 9.259721 
1 1 1   24   -5    1 o   26.712   4.6212   20.470   6.6592   32.955   6.4092 -12.48545 9.242429 
1 1 1   24   -5    2 o   16.174   4.3065   17.021   5.5706   15.328   6.5691 1.692441 8.613075 
1 1 1   24   -5    3 o   16.843   4.9712   16.302   6.9951   17.384   7.0653 -1.082375 9.942302 
1 1 1   24   -5    4 o   14.518   4.2074   13.125   5.1837   15.912   6.6284 -2.787135 8.414718 
1 1 1   24   -5    5 o   14.928   4.7468   13.660   6.3943   16.196   7.0171 -2.536273 9.493571 
1 1 1   24   -5    6 o   20.038   5.3936   20.330   7.9511   19.746   7.2898 0.5844097 10.78711 
1 1 1   24   -5    7 o   23.638   5.0628   23.824   6.5110   23.453   7.7547 0.3715515 10.12567 
1 1 1   24   -5    8 f   17.069   5.1776   16.443   7.4009   17.695   7.2426 -1.251980 10.35512 
1 1 1   24   -5    9 o   15.385   4.8672   17.411   7.6487   13.359   6.0215 4.051401 9.734467 
1 1 1   24   -4    0 o   38.191   3.5561   36.549   4.4359   39.833   5.5593 -3.284531 7.112179 
1 1 1   24   -4    1 o   51.475   3.2704   51.207   4.0371   51.744   5.1462 -0.5378876 6.540717 
1 1 1   24   -4    2 o   22.899   4.8463   21.515   6.5951   24.283   7.1029 -2.768602 9.692572 
1 1 1   24   -4    3 o   15.622   4.1488   17.616   5.5806   13.627   6.1405 3.989412 8.297543 
1 1 1   24   -4    4 o   13.429   4.3880   13.928   6.4063   12.930   5.9982 0.9976330 8.776033 
1 1 1   24   -4    5 o   17.587   5.3977   18.828   7.6343   16.346   7.6327 2.482100 10.79542 
1 1 1   24   -4    6 o   16.092   4.9241   18.453   7.6139   13.731   6.2463 4.722372 9.848209 
1 1 1   24   -4    7 o   17.540   5.2587   17.209   7.4795   17.870   7.3941 -0.6606388 10.51740 
1 1 1   24   -4    8 o   19.115   4.7891   19.955   6.5656   18.275   6.9738 1.680002 9.578190 
1 1 1   24   -4    9 o   20.496   4.9224   22.177   6.4086   18.815   7.4733 3.362667 9.844789 
1 1 1   24   -4   10 o   12.537   4.0157   11.788   5.3047   13.286   6.0301 -1.497581 8.031306 
1 1 1   24   -4   11 o   13.088   4.1990   12.060   5.4775   14.115   6.3657 -2.055207 8.397972 
1 1 1   24   -3    0 o   20.254   4.7455   17.329   6.3144   23.180   7.0858 -5.850328 9.491086 
1 1 1   24   -3    1 o   20.237   4.2967   26.218   5.8837   14.255   6.2634 11.96395 8.593441 
1 1 1   24   -3    2 o   14.105   4.0788   13.776   5.3742   14.434   6.1371 -0.6582127 8.157522 
1 1 1   24   -3    3 o   15.494   4.5384   14.159   6.0472   16.829   6.7689 -2.670488 9.076757 
1 1 1   24   -3    4 o   17.333   4.7019   16.538   6.5232   18.127   6.7734 -1.588617 9.403745 
1 1 1   24   -3    5 o   12.982   4.1545   11.548   5.3845   14.416   6.3283 -2.867553 8.309071 
1 1 1   24   -3    6 o   15.263   4.6416   14.359   6.6193   16.167   6.5086 -1.808035 9.283152 
1 1 1   24   -3    7 o   15.654   4.7939   20.175   7.9781   11.133   5.3177 9.041970 9.587898 
1 1 1   24   -3    8 o   16.852   5.0732   18.988   7.8724   14.716   6.4012 4.271926 10.14641 
1 1 1   24   -3    9 o   16.409   5.0229   16.267   7.4127   16.552   6.7800 -0.2850170 10.04571 
1 1 1   24   -3   10 o   21.786   5.3106   21.975   7.8139   21.598   7.1939 0.3773594 10.62118 
1 1 1   24   -3   11 o   20.404   5.4285   17.486   7.9261   23.321   7.4195 -5.834339 10.85693 
1 1 1   24   -3   12 o   16.789   5.2518   17.941   8.1224   15.637   6.6597 2.303928 10.50359 
1 1 1   24   -3   13 o   18.933   5.6549   19.890   8.6892   17.977   7.2395 1.912926 11.30987 
1 1 1   24   -2    0 o   15.829   4.4003   16.065   6.1247   15.592   6.3197 0.4731617 8.800598 
1 1 1   24   -2    1 f   19.860   4.6446   22.087   6.1706   17.632   6.9435 4.455006 9.289159 
1 1 1   24   -2    2 o   30.765   3.9357   32.539   4.8612   28.990   6.1909 3.549429 7.871329 
1 1 1   24   -2    3 o   21.796   4.7749   20.583   6.5985   23.009   6.9034 -2.425852 9.549710 
1 1 1   24   -2    4 o   20.455   4.8180   16.621   6.5707   24.289   7.0483 -7.667265 9.635985 
1 1 1   24   -2    5 o   19.592   5.0338   19.503   6.8362   19.682   7.3906 -0.1783409 10.06752 
1 1 1   24   -2    6 f   14.133   4.2393   13.340   5.4983   14.926   6.4541 -1.585776 8.478622 
1 1 1   24   -2    7 o   18.501   5.2845   21.569   8.2705   15.433   6.5804 6.135328 10.56894 
1 1 1   24   -2    8 o   31.942   5.4125   31.453   8.9640   32.432   6.0686 -0.9790058 10.82497 
1 1 1   24   -2    9 o   29.580   5.4871   25.300   9.0967   33.859   6.1386 -8.558672 10.97414 
1 1 1   24   -2   10 o   15.660   5.0140   18.267   8.0788   13.053   5.9408 5.214107 10.02796 
1 1 1   24   -2   11 o   18.424   5.4993   20.143   8.5926   16.705   6.8654 3.438635 10.99851 
1 1 1   24   -2   12 o   16.834   5.2532   17.446   7.9435   16.222   6.8764 1.223343 10.50644 
1 1 1   24   -2   13 o   23.472   5.8524   20.265   8.7574   26.679   7.7661 -6.414677 11.70490 
1 1 1   24   -2   14 o   15.625   4.8020   13.266   5.8928   17.984   7.5836 -4.717279 9.604005 
1 1 1   24   -1    0 o   29.244   3.9089   40.242   4.1197   18.247   6.6443 21.99554 7.817875 
1 1 1   24   -1    1 o   30.814   3.7519   27.956   5.3439   33.672   5.2677 -5.715918 7.503742 
1 1 1   24   -1    2 o   32.484   3.8349   32.751   4.7265   32.216   6.0404 0.5349159 7.669821 
1 1 1   24   -1    3 o   23.861   4.5322   20.437   6.5471   27.284   6.2689 -6.847637 9.064412 
1 1 1   24   -1    4 o   12.904   4.0092   13.283   5.4593   12.525   5.8729 0.7577429 8.018455 
1 1 1   24   -1    5 o   16.360   4.5296   18.177   6.7157   14.543   6.0802 3.633862 9.059216 
1 1 1   24   -1    6 o   13.149   4.0111   12.348   5.2101   13.949   6.0999 -1.601583 8.022125 
1 1 1   24   -1    7 o   16.725   4.6959   16.577   6.7511   16.873   6.5291 -0.2961330 9.391866 
1 1 1   24   -1    8 o   41.825   4.6915   42.001   7.8463   41.648   5.1454 0.3527832 9.382924 
1 1 1   24   -1    9 o   23.799   5.7606   26.303   9.0171   21.294   7.1716 5.009445 11.52129 
1 1 1   24   -1   10 o   21.998   5.4934   18.721   8.1843   25.275   7.3298 -6.554096 10.98670 
1 1 1   24   -1   11 o   23.575   5.7590   21.638   8.7873   25.513   7.4462 -3.874388 11.51791 
1 1 1   24   -1   12 o   19.718   5.6247   19.162   8.4000   20.275   7.4825 -1.113203 11.24938 
1 1 1   24   -1   13 f   23.638   5.9372   32.106   9.6686   15.170   6.8935 16.93548 11.87448 
1 1 1   24   -1   14 o   16.550   4.8287   17.092   6.5678   16.008   7.0802 1.083553 9.657347 
1 1 1   24   -1   15 o   23.661   6.1361   21.383   8.5582   25.939   8.7956 -4.556677 12.27210 
1 1 1   24   -1   16 o   18.948   5.1534   19.710   6.8064   18.186   7.7398 1.524578 10.30686 
1 1 1   24    0    0 o   11.496   3.6699   10.168   4.7866   12.823   5.5642 -2.655822 7.339746 
1 1 1   24    0    1 o   14.366   4.0862   16.714   6.0914   12.018   5.4481 4.695957 8.172344 
1 1 1   24    0    2 o   59.697   3.1874   59.008   4.5049   60.385   4.5105 -1.377338 6.374843 
1 1 1   24    0    3 o   20.427   4.5826   19.708   6.4661   21.146   6.4954 -1.438673 9.165236 
1 1 1   24    0    4 o   24.528   3.9330   31.481   3.9977   17.574   6.7743 13.90682 7.865909 
1 1 1   24    0    5 o   24.508   4.6827   20.685   6.7721   28.332   6.4691 -7.647619 9.365355 
1 1 1   24    0    6 o   15.391   4.3803   14.108   5.7103   16.675   6.6437 -2.566607 8.760514 
1 1 1   24    0    7 o   26.430   4.7850   23.933   7.1292   28.926   6.3843 -4.992785 9.570028 
1 1 1   24    0    8 o   22.511   4.5536   30.200   6.6008   14.822   6.2746 15.37782 9.107180 
1 1 1   24    0    9 o   19.322   5.3852   17.299   7.7435   21.346   7.4859 -4.046799 10.77034 
1 1 1   24    0   10 o   25.273   5.8900   31.564   8.9485   18.981   7.6611 12.58220 11.77997 
1 1 1   24    0   11 o   31.733   6.9107   33.211   8.8601   30.256   10.608 2.954462 13.82140 
1 1 1   24    0   12 o   27.652   5.8935   28.501   8.3549   26.804   8.3145 1.697115 11.78705 
1 1 1   24    0   13 o   18.254   5.2431   17.260   6.8940   19.248   7.9014 -1.988695 10.48612 
1 1 1   24    0   14 o   22.844   5.2565   19.595   6.6314   26.093   8.1575 -6.497993 10.51290 
1 1 1   24    0   15 o   20.738   5.7348   25.716   8.9699   15.760   7.1480 9.955934 11.46964 
1 1 1   24    0   16 o   43.393   4.4466   46.795   4.8098   39.991   7.4802 6.803734 8.893172 
1 1 1   24    0   17 o   18.039   5.3656   23.653   8.8861   12.425   6.0161 11.22896 10.73113 
1 1 1   24    1    0 o   18.183   4.3664   16.970   5.9769   19.396   6.3671 -2.426548 8.732853 
1 1 1   24    1    1 o   12.271   3.6977   11.743   4.8953   12.799   5.5432 -1.055662 7.395301 
1 1 1   24    1    2 o   14.126   4.0943   12.240   5.4546   16.013   6.1073 -3.773400 8.188507 
1 1 1   24    1    3 o   22.871   4.6431   21.254   6.3128   24.488   6.8106 -3.233292 9.286272 
1 1 1   24    1    4 o   33.656   3.2369   31.543   3.7733   35.770   5.2605 -4.227507 6.473882 
1 1 1   24    1    5 o   30.506   4.0511   33.978   5.1072   27.033   6.2897 6.945118 8.102133 
1 1 1   24    1    6 o   59.783   3.0888   58.166   4.2522   61.400   4.4811 -3.233860 6.177516 
1 1 1   24    1    7 o   19.844   5.0383   16.808   6.7902   22.879   7.4451 -6.071331 10.07656 
1 1 1   24    1    8 o   32.322   4.6814   36.552   5.4610   28.093   7.6052 8.458792 9.362782 
1 1 1   24    1    9 o   43.700   3.9609   48.018   4.7782   39.382   6.3186 8.635391 7.921818 
1 1 1   24    1   10 o   50.758   3.5692   50.253   4.5038   51.262   5.5383 -1.009235 7.138410 
1 1 1   24    1   11 o   15.295   4.8678   16.238   7.2033   14.352   6.5494 1.886161 9.735653 
1 1 1   24    1   12 o   19.003   5.3830   18.811   7.7995   19.195   7.4212 -0.3837357 10.76597 
1 1 1   24    1   13 o   21.855   5.7080   24.530   8.4871   19.179   7.6352 5.351704 11.41606 
1 1 1   24    1   14 o   29.206   4.9691   27.680   6.2598   30.732   7.7190 -3.051655 9.938196 
1 1 1   24    1   15 o   31.306   6.0690   34.320   8.6051   28.291   8.5607 6.029390 12.13809 
1 1 1   24    1   16 o   31.453   5.2932   30.388   6.3100   32.517   8.5003 -2.128910 10.58640 
1 1 1   24    1   17 o   19.922   5.7563   21.902   8.7327   17.943   7.5021 3.958569 11.51268 
1 1 1   24    1   18 o   23.655   5.5320   22.782   6.9206   24.528   8.6323 -1.745834 11.06401 
1 1 1   24    2    0 o   22.638   4.1731   25.693   5.1128   19.582   6.5969 6.110537 8.346198 
1 1 1   24    2    1 o   26.412   3.3617   27.578   3.5481   25.246   5.7109 2.332100 6.723380 
1 1 1   24    2    2 o   46.764   2.9458   47.394   4.0235   46.135   4.3038 1.258713 5.891655 
1 1 1   24    2    3 o   28.607   4.1108   21.692   6.4285   35.521   5.1255 -13.82886 8.221684 
1 1 1   24    2    4 o   43.604   2.8751   40.144   3.8212   47.064   4.2969 -6.919525 5.750204 
1 1 1   24    2    5 o   26.119   4.5423   29.240   5.7855   22.997   7.0040 6.242912 9.084500 
1 1 1   24    2    6 o   17.512   4.7148   19.513   6.7988   15.512   6.5340 4.001513 9.429623 
1 1 1   24    2    7 f   33.154   4.1825   30.127   6.0546   36.182   5.7721 -6.055527 8.365096 
1 1 1   24    2    8 o   23.645   4.4125   27.698   5.0368   19.593   7.2465 8.104340 8.824983 
1 1 1   24    2    9 o   20.110   4.8765   18.030   6.2007   22.191   7.5281 -4.161045 9.753060 
1 1 1   24    2   10 o   42.660   3.4769   40.384   4.2372   44.937   5.5138 -4.553043 6.953783 
1 1 1   24    2   11 o   30.533   4.4125   27.459   5.3857   33.607   6.9911 -6.148279 8.825047 
1 1 1   24    2   12 o   25.670   5.7663   26.624   8.4474   24.716   7.8513 1.907982 11.53267 
1 1 1   24    2   13 o   19.209   5.4843   21.252   8.1929   17.167   7.2930 4.084719 10.96862 
1 1 1   24    2   14 o   22.234   5.0779   20.544   6.3713   23.923   7.9086 -3.379368 10.15575 
1 1 1   24    2   15 o   17.363   5.3668   17.732   7.7701   16.993   7.4052 0.7390137 10.73362 
1 1 1   24    2   16 o   15.909   4.8674   14.716   6.1930   17.101   7.5108 -2.384480 9.734717 
1 1 1   24    2   17 f   17.904   5.4486   17.936   8.0107   17.872   7.3876 0.6361961E-01 10.89713 
1 1 1   24    2   18 o   18.002   5.0101   19.806   7.0397   16.197   7.1306 3.609247 10.02013 
1 1 1   24    2   19 o   19.513   5.6364   17.594   8.0079   21.431   7.9340 -3.837231 11.27275 
1 1 1   24    3    0 o   17.260   4.2103   19.357   5.7864   15.163   6.1175 4.194170 8.420571 
1 1 1   24    3    1 o   36.203   3.1042   34.463   4.1688   37.943   4.6005 -3.479420 6.208354 
1 1 1   24    3    2 o   50.284   3.1169   46.044   4.5024   54.524   4.3116 -8.480286 6.233882 
1 1 1   24    3    3 o   34.834   3.7085   36.873   4.5062   32.795   5.8911 4.077621 7.416933 
1 1 1   24    3    4 o   52.331   3.1884   49.417   4.5253   55.245   4.4927 -5.827148 6.376751 
1 1 1   24    3    5 o   32.682   3.8224   33.913   4.0835   31.450   6.4628 2.463263 7.644745 
1 1 1   24    3    6 o   24.887   4.6128   24.000   6.3071   25.774   6.7330 -1.773844 9.225625 
1 1 1   24    3    7 o   59.564   3.0300   56.315   3.5785   62.813   4.8906 -6.497925 6.059969 
1 1 1   24    3    8 o   25.497   4.4420   28.095   4.6374   22.898   7.5776 5.196806 8.883963 
1 1 1   24    3    9 o   43.673   3.5184   42.469   4.7816   44.878   5.1626 -2.409267 7.036747 
1 1 1   24    3   10 o   20.875   5.1348   22.681   7.1766   19.069   7.3457 3.612440 10.26951 
1 1 1   24    3   11 o   45.033   3.2223   42.728   4.2527   47.338   4.8422 -4.610596 6.444546 
1 1 1   24    3   12 o   51.434   3.4259   54.934   3.7020   47.933   5.7656 7.001381 6.851790 
1 1 1   24    3   13 o   18.994   5.5074   18.688   7.9640   19.300   7.6093 -0.6125832 11.01484 
1 1 1   24    3   14 o   66.178   4.6439   66.848   7.5709   65.508   5.3802 1.340843 9.287875 
1 1 1   24    3   15 o   24.308   4.6798   29.318   5.6228   19.299   7.4824 10.01933 9.359577 
1 1 1   24    3   16 o   21.260   6.0005   23.644   9.3031   18.875   7.5813 4.769135 12.00101 
1 1 1   24    3   17 o   14.820   4.9391   17.076   7.8378   12.564   6.0124 4.512238 9.878209 
1 1 1   24    3   18 o   15.251   4.7156   13.938   6.1488   16.564   7.1511 -2.626192 9.431107 
1 1 1   24    3   19 o   14.919   4.8893   14.160   6.9034   15.678   6.9256 -1.518102 9.778588 
1 1 1   24    3   20 o   17.811   5.8174   17.254   7.9955   18.368   8.4523 -1.114552 11.63483 
1 1 1   24    4    0 o   86.183   3.8271   87.377   5.1118   84.989   5.6969 2.387558 7.654120 
1 1 1   24    4    1 o   75.347   3.7346   68.143   5.7748   82.550   4.7371 -14.40717 7.469196 
1 1 1   24    4    2 o   46.835   3.0354   44.879   4.2567   48.790   4.3284 -3.910908 6.070798 
1 1 1   24    4    3 o   24.963   3.8327   23.918   4.4544   26.007   6.2384 -2.088202 7.665489 
1 1 1   24    4    4 f   34.295   3.4736   34.858   4.5176   33.732   5.2779 1.126251 6.947301 
1 1 1   24    4    5 o   52.349   2.9505   49.706   4.0897   54.993   4.2538 -5.286095 5.900930 
1 1 1   24    4    6 o   18.837   4.2920   21.536   5.4061   16.139   6.6678 5.396719 8.584092 
1 1 1   24    4    7 o   55.925   3.2438   54.034   4.3436   57.816   4.8190 -3.782227 6.487626 
1 1 1   24    4    8 o   56.503   3.1132   53.280   4.3902   59.726   4.4154 -6.445873 6.226474 
1 1 1   24    4    9 o   30.611   4.5734   33.918   5.4602   27.305   7.3382 6.613125 9.146745 
1 1 1   24    4   10 o   32.846   4.3061   31.133   6.5845   34.559   5.5510 -3.426394 8.612115 
1 1 1   24    4   11 o   69.038   3.9547   79.331   5.4271   58.744   5.7536 20.58708 7.909321 
1 1 1   24    4   12 o   61.502   3.8182   62.458   5.7221   60.547   5.0568 1.910789 7.636345 
1 1 1   24    4   13 f   19.062   4.9194   17.940   6.6190   20.184   7.2795 -2.244150 9.838831 
1 1 1   24    4   14 o   39.558   5.1224   43.315   7.7884   35.801   6.6555 7.513874 10.24470 
1 1 1   24    4   15 o   14.339   4.4760   13.557   5.9755   15.120   6.6657 -1.562643 8.951956 
1 1 1   24    4   16 o   17.058   5.3213   20.218   8.5462   13.899   6.3424 6.319213 10.64253 
1 1 1   24    4   17 o   27.312   5.3040   30.018   6.2308   24.607   8.5854 5.411171 10.60809 
1 1 1   24    4   18 o   23.561   5.4561   22.968   7.2897   24.155   8.1202 -1.187168 10.91227 
1 1 1   24    4   19 o   16.314   5.2887   19.832   8.6483   12.797   6.0900 7.035003 10.57735 
1 1 1   24    4   20 o   20.549   5.7852   16.947   7.9089   24.151   8.4453 -7.203884 11.57035 
1 1 1   24    5    0 o   46.703   2.7593   46.868   4.0377   46.539   3.7618 0.3287888 5.518533 
1 1 1   24    5    1 o   24.938   3.9536   24.223   5.8919   25.653   5.2735 -1.429970 7.907249 
1 1 1   24    5    2 o   65.836   3.2872   61.314   5.2434   70.358   3.9659 -9.044319 6.574335 
1 1 1   24    5    3 o   63.824   2.9987   63.669   4.2410   63.980   4.2406 -0.3108978 5.997413 
1 1 1   24    5    4 o   59.843   2.8985   59.915   4.1748   59.772   4.0221 0.1438293 5.797078 
1 1 1   24    5    5 o   49.576   2.6253   49.641   3.2329   49.510   4.1373 0.1313400 5.250622 
1 1 1   24    5    6 o   20.031   4.5102   18.148   6.4419   21.914   6.3143 -3.765528 9.020465 
1 1 1   24    5    7 o   50.850   3.0182   56.775   3.4373   44.925   4.9623 11.84992 6.036480 
1 1 1   24    5    8 o   19.193   4.3370   23.080   5.9151   15.306   6.3444 7.774208 8.674097 
1 1 1   24    5    9 o   19.118   4.3572   22.143   5.7897   16.093   6.5132 6.050232 8.714491 
1 1 1   24    5   10 o   17.489   4.6100   14.667   5.9863   20.310   7.0123 -5.642748 9.220011 
1 1 1   24    5   11 o   42.803   3.4155   42.796   4.1625   42.809   5.4163 -0.1321030E-01 6.831014 
1 1 1   24    5   12 f   16.466   4.8605   16.669   7.1409   16.263   6.5958 0.4061089 9.720976 
1 1 1   24    5   13 o   28.258   4.2198   34.428   4.4403   22.088   7.1771 12.34043 8.439647 
1 1 1   24    5   14 o   27.504   5.0026   28.232   5.7053   26.777   8.2191 1.455359 10.00517 
1 1 1   24    5   15 o   32.204   4.5113   38.658   4.7791   25.751   7.6529 12.90756 9.022554 
1 1 1   24    5   16 o   24.569   5.3774   20.564   7.0789   28.573   8.0966 -8.009281 10.75481 
1 1 1   24    5   17 o   19.617   4.8604   24.823   7.2119   14.411   6.5179 10.41203 9.720819 
1 1 1   24    5   18 o   27.682   6.4400   30.838   9.6758   24.526   8.5015 6.312056 12.88007 
1 1 1   24    5   19 o   23.022   6.2224   22.876   9.2307   23.167   8.3466 -0.2911739 12.44473 
1 1 1   24    5   20 o   14.499   4.5923   12.298   5.6736   16.699   7.2226 -4.400924 9.184556 
1 1 1   24    5   21 o   22.135   5.5203   24.309   7.5677   19.961   8.0390 4.348003 11.04064 
1 1 1   24    6    0 o   22.420   3.8323   22.112   5.5046   22.728   5.3333 -0.6160450 7.664531 
1 1 1   24    6    1 o   52.740   2.8293   49.282   4.2123   56.197   3.7785 -6.914921 5.658668 
1 1 1   24    6    2 o   48.615   2.5147   44.567   3.5263   52.663   3.5860 -8.096588 5.029373 
1 1 1   24    6    3 o   36.261   2.9994   38.270   4.0744   34.252   4.4027 4.017620 5.998723 
1 1 1   24    6    4 o   46.529   2.5003   43.949   3.1479   49.109   3.8854 -5.159969 5.000575 
1 1 1   24    6    5 o   37.857   3.1024   39.768   4.1909   35.946   4.5756 3.822330 6.204793 
1 1 1   24    6    6 o   36.638   3.5282   36.126   5.3338   37.149   4.6198 -1.022434 7.056361 
1 1 1   24    6    7 o   20.326   4.7018   23.482   6.8074   17.171   6.4874 6.310698 9.403559 
1 1 1   24    6    8 o   15.647   4.6055   15.239   6.5219   16.056   6.5045 -0.8169441 9.211034 
1 1 1   24    6    9 o   16.854   4.6110   21.406   7.3260   12.302   5.6013 9.104447 9.221915 
1 1 1   24    6   10 o   24.546   5.1313   25.489   7.4240   23.603   7.0854 1.886505 10.26252 
1 1 1   24    6   11 o   47.620   3.5265   47.503   5.3363   47.736   4.6119 -0.2332726 7.053088 
1 1 1   24    6   12 o   21.117   4.5763   26.056   6.2626   16.178   6.6747 9.877625 9.152654 
1 1 1   24    6   13 o   23.827   4.6584   17.195   6.4938   30.460   6.6807 -13.26499 9.316703 
1 1 1   24    6   14 o   45.183   3.6666   48.089   4.7140   42.278   5.6173 5.811367 7.333210 
1 1 1   24    6   15 o   35.543   5.6977   44.224   8.5483   26.863   7.5353 17.36108 11.39537 
1 1 1   24    6   16 o   45.815   3.6904   48.879   4.5529   42.751   5.8091 6.128193 7.380735 
1 1 1   24    6   17 o   20.081   5.0093   21.062   6.8186   19.100   7.3402 1.961241 10.01857 
1 1 1   24    6   18 o   30.095   6.4437   29.359   9.9531   30.832   8.1867 -1.473663 12.88748 
1 1 1   24    6   19 o   20.761   5.6253   16.212   6.7969   25.311   8.9654 -9.098896 11.25057 
1 1 1   24    6   20 o   14.565   4.6182   15.532   6.6339   13.598   6.4266 1.934918 9.236355 
1 1 1   24    6   21 o   15.456   4.8380   16.314   6.8206   14.599   6.8632 1.714604 9.675983 
1 1 1   24    6   22 o   14.815   4.8102   12.743   5.8600   16.887   7.6297 -4.144854 9.620369 
1 1 1   24    7    0 o   43.459   2.6093   40.104   3.7705   46.813   3.6079 -6.708710 5.218615 
1 1 1   24    7    1 o   35.024   2.7363   34.327   3.5984   35.722   4.1233 -1.395344 5.472641 
1 1 1   24    7    2 o   52.118   2.5411   52.300   3.5739   51.936   3.6132 0.3635330 5.082101 
1 1 1   24    7    3 o   38.382   2.6001   37.569   3.1266   39.194   4.1552 -1.625378 5.200138 
1 1 1   24    7    4 o   43.703   2.6764   41.027   3.5137   46.380   4.0381 -5.353230 5.352746 
1 1 1   24    7    5 o   25.626   4.1706   24.885   6.3987   26.368   5.3511 -1.483875 8.341294 
1 1 1   24    7    6 o   34.155   3.1089   32.719   3.7540   35.591   4.9566 -2.872086 6.217795 
1 1 1   24    7    7 o   45.411   3.3066   44.723   4.8085   46.099   4.5403 -1.376179 6.613293 
1 1 1   24    7    8 o   18.963   4.8508   16.963   6.8296   20.964   6.8903 -4.001877 9.701567 
1 1 1   24    7    9 o   46.368   3.4974   45.844   5.2587   46.891   4.6122 -1.047131 6.994723 
1 1 1   24    7   10 o   40.882   3.3187   40.507   3.7803   41.258   5.4557 -0.7513046 6.637390 
1 1 1   24    7   11 o   30.397   4.4209   24.772   5.8773   36.022   6.6055 -11.24963 8.841702 
1 1 1   24    7   12 o   29.980   5.1723   29.177   7.4367   30.782   7.1906 -1.604164 10.34452 
1 1 1   24    7   13 o   40.368   4.0063   44.551   4.2819   36.186   6.7725 8.365421 8.012596 
1 1 1   24    7   14 o   21.239   5.1832   17.075   7.3272   25.403   7.3330 -8.327618 10.36638 
1 1 1   24    7   15 o   24.416   4.9805   20.952   6.6310   27.880   7.4332 -6.927238 9.961073 
1 1 1   24    7   16 o   56.805   3.5453   59.638   4.3787   53.971   5.5771 5.667488 7.090632 
1 1 1   24    7   17 o   45.287   5.5590   47.107   8.9156   43.468   6.6424 3.638321 11.11795 
1 1 1   24    7   18 o   30.562   5.2196   26.329   7.0041   34.795   7.7409 -8.465969 10.43927 
1 1 1   24    7   19 o   35.079   5.1707   39.311   5.3166   30.846   8.8700 8.465187 10.34133 
1 1 1   24    7   20 o   21.228   6.0180   21.651   7.2123   20.805   9.6358 0.8458595 12.03606 
1 1 1   24    7   21 o   14.931   4.7021   13.393   6.0310   16.468   7.2158 -3.075416 9.404300 
1 1 1   24    7   22 o   15.175   4.8413   13.442   6.0979   16.909   7.5212 -3.467536 9.682635 
1 1 1   24    8    0 o   20.007   3.5941   16.416   5.1133   23.597   5.0520 -7.180368 7.188118 
1 1 1   24    8    1 o   13.178   3.7658   12.185   5.1169   14.171   5.5264 -1.986213 7.531582 
1 1 1   24    8    2 o   52.220   2.6204   52.276   3.7302   52.164   3.6812 0.1113129 5.240798 
1 1 1   24    8    3 o   20.816   4.3348   19.729   6.3637   21.903   5.8876 -2.173233 8.669550 
1 1 1   24    8    4 o   37.748   2.5631   37.022   3.2381   38.475   3.9740 -1.453926 5.126211 
1 1 1   24    8    5 o   14.840   4.2727   16.124   6.4367   13.556   5.6207 2.568081 8.545379 
1 1 1   24    8    6 o   40.837   2.7638   38.450   3.7015   43.223   4.1053 -4.772930 5.527619 
1 1 1   24    8    7 o   18.701   4.0451   19.723   5.1125   17.679   6.2699 2.044193 8.090125 
1 1 1   24    8    8 o   32.720   3.6180   35.878   4.0412   29.563   6.0023 6.314337 7.235960 
1 1 1   24    8    9 o   14.313   3.9830   17.555   6.0782   11.071   5.1490 6.484499 7.965977 
1 1 1   24    8   10 o   19.336   4.7377   16.318   6.1719   22.353   7.1896 -6.035051 9.475353 
1 1 1   24    8   11 o   19.651   4.1316   13.465   5.6911   25.837   5.9909 -12.37158 8.263167 
1 1 1   24    8   12 o   25.150   4.2909   31.360   4.9472   18.940   7.0124 12.41992 8.581891 
1 1 1   24    8   13 o   20.302   5.1215   18.756   6.9374   21.848   7.5361 -3.092154 10.24301 
1 1 1   24    8   14 o   29.769   4.8285   29.500   6.0708   30.039   7.5102 -0.5384884 9.656977 
1 1 1   24    8   15 o   20.865   5.9465   21.993   9.0958   19.737   7.6621 2.255976 11.89291 
1 1 1   24    8   16 o   29.424   5.0988   22.331   7.2263   36.518   7.1951 -14.18660 10.19752 
1 1 1   24    8   17 o   32.800   6.3510   33.846   5.5505   31.753   11.425 2.093159 12.70204 
1 1 1   24    8   18 o   41.422   4.0137   36.662   5.6316   46.183   5.7205 -9.520683 8.027419 
1 1 1   24    8   19 f   39.862   4.2489   42.508   4.8759   37.216   6.9598 5.291950 8.497851 
1 1 1   24    8   20 o   14.174   4.4516   16.034   6.6202   12.314   5.9532 3.720500 8.903198 
1 1 1   24    8   21 o   14.977   4.7336   14.993   6.5649   14.962   6.8212 0.3055191E-01 9.467116 
1 1 1   24    8   22 o   17.649   5.2810   15.797   6.8670   19.501   8.0250 -3.703640 10.56202 
1 1 1   24    8   23 o   17.100   5.2067   16.857   7.1335   17.342   7.5863 -0.4855556 10.41337 
1 1 1   24    9    0 o   46.907   2.4774   50.582   3.3146   43.231   3.6829 7.350483 4.954792 
1 1 1   24    9    1 o   39.090   2.7106   37.177   3.9801   41.003   3.6808 -3.826126 5.421262 
1 1 1   24    9    2 o   53.442   2.9085   51.295   4.4444   55.589   3.7530 -4.293644 5.816998 
1 1 1   24    9    3 o   20.186   4.1874   16.282   6.1939   24.089   5.6368 -7.807703 8.374820 
1 1 1   24    9    4 o   22.615   4.3414   23.740   6.3611   21.489   5.9099 2.250626 8.682761 
1 1 1   24    9    5 o   45.576   2.6824   43.314   3.5028   47.837   4.0635 -4.523304 5.364859 
1 1 1   24    9    6 o   30.721   3.2099   29.423   4.2026   32.019   4.8531 -2.595572 6.419822 
1 1 1   24    9    7 o   32.177   3.2315   32.399   4.0755   31.955   5.0159 0.4432106 6.462915 
1 1 1   24    9    8 o   57.809   2.7925   55.624   3.6898   59.995   4.1925 -4.370735 5.584935 
1 1 1   24    9    9 o   30.935   3.7003   34.549   4.0240   27.320   6.2111 7.228449 7.400675 
1 1 1   24    9   10 o   52.380   3.0031   50.294   4.2792   54.466   4.2146 -4.171856 6.006196 
1 1 1   24    9   11 o   53.506   3.6058   57.800   5.1546   49.212   5.0435 8.587837 7.211555 
1 1 1   24    9   12 o   30.055   4.2403   28.751   5.4422   31.359   6.5040 -2.607992 8.480532 
1 1 1   24    9   13 o   15.073   4.5471   12.981   5.8089   17.164   6.9973 -4.182180 9.094271 
1 1 1   24    9   14 o   20.124   4.8562   15.001   6.4534   25.247   7.2585 -10.24609 9.712452 
1 1 1   24    9   15 o   30.390   4.8495   25.970   6.7025   34.809   7.0104 -8.839270 9.698921 
1 1 1   24    9   16 o   29.029   4.7411   34.898   5.2128   23.160   7.9208 11.73826 9.482175 
1 1 1   24    9   17 o   28.977   5.2221   24.833   7.0427   33.121   7.7123 -8.287289 10.44412 
1 1 1   24    9   18 o   19.605   5.7826   19.357   8.6652   19.852   7.6594 -0.4949093 11.56513 
1 1 1   24    9   19 o   25.900   6.4277   23.969   9.7326   27.831   8.3985 -3.862392 12.85533 
1 1 1   24    9   20 f   19.077   6.3170   18.002   8.3875   20.152   9.4481 -2.150089 12.63398 
1 1 1   24    9   21 o   18.914   5.9390   22.132   9.5641   15.696   7.0437 6.436520 11.87798 
1 1 1   24    9   22 o   16.396   5.4102   16.476   7.9259   16.315   7.3663 0.1613026 10.82048 
1 1 1   24    9   23 o   15.517   4.9377   16.780   7.1423   14.255   6.8200 2.524988 9.875459 
1 1 1   24   10    0 o   57.134   1.9776   56.230   3.0673   58.038   2.4971 -1.808655 3.955187 
1 1 1   24   10    1 o   53.498   2.7966   49.055   4.1354   57.940   3.7659 -8.884663 5.593233 
1 1 1   24   10    2 o   33.325   2.5004   32.816   3.0074   33.834   3.9955 -1.017887 5.000825 
1 1 1   24   10    3 o   35.229   2.6774   36.384   3.4143   34.074   4.1251 2.309589 5.354844 
1 1 1   24   10    4 o   14.341   4.1019   13.852   5.9521   14.830   5.6458 -0.9781580 8.203840 
1 1 1   24   10    5 o   23.026   3.8842   21.081   5.0742   24.970   5.8823 -3.888165 7.768461 
1 1 1   24   10    6 o   24.993   4.7013   27.663   6.4421   22.323   6.8490 5.340126 9.402619 
1 1 1   24   10    7 o   29.418   4.2149   25.552   7.1948   33.285   4.3927 -7.732388 8.429759 
1 1 1   24   10    8 o   21.940   4.4238   22.512   5.7135   21.369   6.7554 1.142605 8.847584 
1 1 1   24   10    9 o   43.712   3.1602   41.927   4.2122   45.497   4.7122 -3.570419 6.320445 
1 1 1   24   10   10 o   50.687   3.4714   35.540   5.1343   65.834   4.6736 -30.29397 6.942853 
1 1 1   24   10   11 o   25.226   4.4368   25.803   5.4984   24.649   6.9649 1.153225 8.873653 
1 1 1   24   10   12 o   33.945   4.2506   22.529   6.7950   45.360   5.1087 -22.83057 8.501240 
1 1 1   24   10   13 o   28.439   4.4914   27.531   5.8982   29.347   6.7751 -1.815655 8.982799 
1 1 1   24   10   14 o   52.986   3.6040   53.128   4.3318   52.844   5.7611 0.2839317 7.208002 
1 1 1   24   10   15 o   70.101   4.0732   69.726   6.2654   70.477   5.2067 -0.7503510 8.146445 
1 1 1   24   10   16 o   24.209   4.8905   15.403   6.4331   33.016   7.3678 -17.61326 9.781048 
1 1 1   24   10   17 o   54.007   4.3363   32.462   7.1690   75.553   4.8804 -43.09126 8.672503 
1 1 1   24   10   18 o   25.084   5.0031   15.792   6.7450   34.376   7.3912 -18.58359 10.00627 
1 1 1   24   10   19 o   21.534   5.4212   22.993   7.1982   20.076   8.1083 2.916315 10.84242 
1 1 1   24   10   20 o   29.526   5.6259   25.453   7.5471   33.598   8.3453 -8.145620 11.25179 
1 1 1   24   10   21 o   18.531   5.4364   14.969   6.6219   22.093   8.6238 -7.124231 10.87289 
1 1 1   24   10   22 f   15.684   5.0600   12.974   6.0608   18.394   8.1044 -5.420323 10.12000 
1 1 1   24   10   23 f   16.989   5.4525   19.082   8.3522   14.896   7.0115 4.185591 10.90510 
1 1 1   24   10   24 o   14.477   4.7823   12.245   5.7488   16.709   7.6440 -4.464163 9.564518 
1 1 1   24   11    0 o   18.432   3.2432   21.913   3.9091   14.952   5.1762 6.961183 6.486423 
1 1 1   24   11    1 f   49.737   2.7592   49.657   3.9209   49.817   3.8833 -0.1603012 5.518487 
1 1 1   24   11    2 o   25.970   3.0845   22.080   4.2333   29.859   4.4871 -7.779778 6.168908 
1 1 1   24   11    3 o   18.875   4.0641   15.284   6.0889   22.465   5.3844 -7.181038 8.128148 
1 1 1   24   11    4 o   37.981   2.7724   38.591   3.5762   37.371   4.2373 1.220848 5.544768 
1 1 1   24   11    5 o   36.056   3.5253   34.705   5.2494   37.406   4.7068 -2.701134 7.050548 
1 1 1   24   11    6 o   43.518   3.2723   23.770   5.4343   63.265   3.6468 -39.49527 6.544516 
1 1 1   24   11    7 o   27.783   3.6132   14.813   5.5449   40.752   4.6342 -25.93926 7.226451 
1 1 1   24   11    8 o   49.239   3.3677   46.797   5.4344   51.681   3.9791 -4.884010 6.735420 
1 1 1   24   11    9 o   41.535   3.2558   43.864   3.8355   39.206   5.2622 4.658073 6.511681 
1 1 1   24   11   10 o   45.047   3.7379   25.900   6.3635   64.195   3.9234 -38.29448 7.475762 
1 1 1   24   11   11 o   14.799   4.4318   16.178   6.4012   13.421   6.1310 2.756911 8.863655 
1 1 1   24   11   12 o   34.964   4.6306   30.972   7.6401   38.955   5.2344 -7.983829 9.261225 
1 1 1   24   11   13 o   20.030   4.6831   13.340   5.8835   26.721   7.2876 -13.38108 9.366099 
1 1 1   24   11   14 o   37.568   4.5197   34.453   5.2886   40.683   7.3308 -6.230755 9.039406 
1 1 1   24   11   15 f   19.005   5.0920   17.058   6.6414   20.952   7.7205 -3.893606 10.18404 
1 1 1   24   11   16 o   48.899   3.8176   50.289   4.5979   47.509   6.0956 2.779331 7.635202 
1 1 1   24   11   17 o   62.317   3.8373   67.634   4.6803   57.000   6.0822 10.63426 7.674537 
1 1 1   24   11   18 o   34.159   5.1660   38.571   5.6396   29.746   8.6571 8.825474 10.33197 
1 1 1   24   11   19 o   19.954   5.3158   22.157   7.3303   17.751   7.7006 4.405758 10.63167 
1 1 1   24   11   20 o   36.405   4.7235   39.836   5.3030   32.973   7.8183 6.862671 9.447077 
1 1 1   24   11   21 o   29.865   5.6356   27.788   7.7871   31.943   8.1486 -4.154978 11.27115 
1 1 1   24   11   22 o   31.046   4.9487   17.206   7.2773   44.887   6.7081 -27.68016 9.897389 
1 1 1   24   11   23 o   20.108   5.6385   20.346   7.6712   19.870   8.2658 0.4764671 11.27699 
1 1 1   24   11   24 o   17.797   5.4012   16.717   7.2992   18.876   7.9633 -2.159180 10.80241 
1 1 1   24   12    0 o   50.811   2.3549   52.088   2.9466   49.533   3.6742 2.555103 4.709753 
1 1 1   24   12    1 o   40.868   2.4067   39.067   3.2201   42.668   3.5776 -3.600960 4.813344 
1 1 1   24   12    2 o   32.086   2.5244   26.194   3.9054   37.979   3.1996 -11.78496 5.048701 
1 1 1   24   12    3 o   43.998   3.0015   44.883   4.4438   43.113   4.0359 1.770046 6.002971 
1 1 1   24   12    4 o   86.222   3.9413   95.435   4.5768   77.008   6.4178 18.42645 7.882544 
1 1 1   24   12    5 o   33.390   2.6818   33.846   3.2921   32.933   4.2344 0.9130211 5.363626 
1 1 1   24   12    6 o   41.776   2.6035   44.960   3.1316   38.593   4.1600 6.366703 5.206975 
1 1 1   24   12    7 o   52.001   3.0091   47.939   4.2656   56.064   4.2455 -8.124741 6.018242 
1 1 1   24   12    8 o   37.971   3.5117   24.860   5.4528   51.082   4.4268 -26.22165 7.023487 
1 1 1   24   12    9 o   65.795   2.9403   66.003   3.6264   65.587   4.6292 0.4153366 5.880507 
1 1 1   24   12   10 o   20.512   4.0158   11.366   5.1156   29.658   6.1918 -18.29199 8.031689 
1 1 1   24   12   11 o   37.297   3.4045   39.781   4.1875   34.812   5.3690 4.969540 6.808921 
1 1 1   24   12   12 o   38.737   3.5644   39.606   4.4650   37.869   5.5574 1.737045 7.128887 
1 1 1   24   12   13 o   25.731   5.4166   26.114   8.1506   25.349   7.1364 0.7646122 10.83326 
1 1 1   24   12   14 o   20.808   4.6681   13.366   5.8532   28.249   7.2735 -14.88292 9.336145 
1 1 1   24   12   15 o   16.319   4.7946   12.496   5.6922   20.142   7.7171 -7.645965 9.589287 
1 1 1   24   12   16 o   32.039   4.1318   16.484   6.7756   47.594   4.7305 -31.11014 8.263610 
1 1 1   24   12   17 o   17.622   5.0199   18.245   6.8772   17.000   7.3146 1.244850 10.03990 
1 1 1   24   12   18 o   26.951   4.4643   13.859   6.2354   40.044   6.3905 -26.18460 8.928522 
1 1 1   24   12   19 o   29.106   6.3965   26.743   10.168   31.469   7.7636 -4.725288 12.79301 
1 1 1   24   12   20 o   34.144   4.9894   30.440   6.6417   37.847   7.4475 -7.407705 9.978797 
1 1 1   24   12   21 o   31.753   5.2851   32.937   6.5575   30.569   8.2903 2.367949 10.57020 
1 1 1   24   12   22 o   22.484   5.8664   18.084   7.6483   26.884   8.8973 -8.800886 11.73277 
1 1 1   24   12   23 f   16.390   5.1123   16.232   6.9649   16.548   7.4856 -0.3162785 10.22467 
1 1 1   24   12   24 o   16.907   5.4391   17.644   8.0178   16.171   7.3519 1.473307 10.87822 
1 1 1   24   13    0 o   32.516   2.3913   30.461   3.4218   34.571   3.3414 -4.109955 4.782607 
1 1 1   24   13    1 o   12.957   2.9335   9.6228   3.9979   16.292   4.2940 -6.669094 5.866935 
1 1 1   24   13    2 o   12.407   3.4154   13.136   4.7908   11.679   4.8692 1.457103 6.830857 
1 1 1   24   13    3 o   18.271   3.3744   11.100   4.5843   25.442   4.9530 -14.34144 6.748898 
1 1 1   24   13    4 o   37.706   2.5427   33.541   3.2560   41.871   3.9064 -8.329914 5.085394 
1 1 1   24   13    5 o   19.583   3.8227   19.524   4.7608   19.642   5.9823 -0.1185017 7.645445 
1 1 1   24   13    6 o   19.036   3.6407   12.116   4.8765   25.957   5.4073 -13.84076 7.281457 
1 1 1   24   13    7 o   26.711   4.2920   27.743   6.8858   25.679   5.1256 2.064072 8.584085 
1 1 1   24   13    8 o   17.389   4.2393   18.296   5.5533   16.483   6.4068 1.812931 8.478588 
1 1 1   24   13    9 o   37.457   3.3498   39.415   3.5153   35.500   5.7032 3.915424 6.699527 
1 1 1   24   13   10 o   39.058   3.8769   20.276   6.5372   57.839   4.1699 -37.56302 7.753864 
1 1 1   24   13   11 o   71.136   3.0679   67.554   4.1103   74.719   4.5555 -7.164795 6.135705 
1 1 1   24   13   12 o   13.497   4.2234   12.003   5.3405   14.992   6.5444 -2.989862 8.446890 
1 1 1   24   13   13 o   33.050   4.2013   32.433   4.9348   33.668   6.8009 -1.235252 8.402677 
1 1 1   24   13   14 o   13.900   4.4277   11.872   5.4533   15.928   6.9770 -4.055504 8.855346 
1 1 1   24   13   15 o   30.001   4.9772   27.628   6.3564   32.374   7.6606 -4.745155 9.954359 
1 1 1   24   13   16 o   22.395   5.2288   20.747   6.9891   24.042   7.7791 -3.294695 10.45766 
1 1 1   24   13   17 o   52.245   3.5566   49.214   4.7089   55.275   5.3315 -6.060955 7.113231 
1 1 1   24   13   18 o   33.520   6.1406   35.117   5.1177   31.923   11.164 3.194458 12.28121 
1 1 1   24   13   19 o   20.928   5.2823   21.757   7.1020   20.098   7.8212 1.659279 10.56456 
1 1 1   24   13   20 o   21.983   5.2536   13.990   6.3062   29.977   8.4042 -15.98741 10.50712 
1 1 1   24   13   21 o   20.832   5.8089   19.400   7.9676   22.263   8.4553 -2.862703 11.61784 
1 1 1   24   13   22 o   17.835   5.2425   19.162   7.3646   16.507   7.4630 2.654242 10.48496 
1 1 1   24   13   23 o   14.685   5.0715   12.573   5.9317   16.798   8.2278 -4.225517 10.14310 
1 1 1   24   13   24 o   17.656   5.2561   11.923   5.6676   23.388   8.8534 -11.46498 10.51210 
1 1 1   24   13   25 o   20.624   5.5924   16.377   7.1769   24.871   8.5787 -8.493824 11.18484 
1 1 1   24   14    0 o   33.513   2.2401   32.692   2.9897   34.335   3.3368 -1.643341 4.480211 
1 1 1   24   14    1 o   37.447   2.2160   35.977   2.8407   38.918   3.4019 -2.940483 4.432006 
1 1 1   24   14    2 o   50.962   2.7898   51.847   4.2545   50.077   3.6098 1.769585 5.579539 
1 1 1   24   14    3 o   56.923   2.7884   44.695   3.8160   69.152   4.0667 -24.45737 5.576752 
1 1 1   24   14    4 o   30.949   2.9488   22.771   4.7786   39.127   3.4566 -16.35596 5.897695 
1 1 1   24   14    5 o   16.257   3.6670   11.185   4.7024   21.330   5.6281 -10.14507 7.334084 
1 1 1   24   14    6 o   56.060   2.5005   53.204   3.4071   58.917   3.6608 -5.713394 5.000997 
1 1 1   24   14    7 o   18.443   4.1254   12.181   5.0253   24.705   6.5439 -12.52418 8.250834 
1 1 1   24   14    8 o   41.395   2.7242   41.001   3.5634   41.789   4.1216 -0.7874718 5.448397 
1 1 1   24   14    9 o   44.473   3.8578   22.593   6.6587   66.352   3.8977 -43.75817 7.715567 
1 1 1   24   14   10 o   59.977   3.5205   40.762   5.3117   79.191   4.6220 -38.42871 7.041062 
1 1 1   24   14   11 o   51.688   3.1861   46.253   4.2349   57.124   4.7613 -10.87114 6.372170 
1 1 1   24   14   12 f   15.543   4.6063   13.621   5.7906   17.464   7.1652 -3.842569 9.212594 
1 1 1   24   14   13 o   26.762   4.6569   30.911   5.0544   22.614   7.8231 8.297060 9.313853 
1 1 1   24   14   14 o   20.230   4.9355   16.648   6.2716   23.812   7.6226 -7.163630 9.871041 
1 1 1   24   14   15 o   44.121   3.8041   34.137   5.6147   54.104   5.1343 -19.96698 7.608218 
1 1 1   24   14   16 o   13.780   4.4360   14.116   6.2109   13.444   6.3354 0.6724510 8.871945 
1 1 1   24   14   17 o   15.248   4.7250   13.205   6.0227   17.291   7.2822 -4.085679 9.450035 
1 1 1   24   14   18 o   38.991   5.8137   33.913   9.6673   44.068   6.4605 -10.15440 11.62735 
1 1 1   24   14   19 o   41.667   4.5631   42.636   5.4165   40.697   7.3450 1.938740 9.126190 
1 1 1   24   14   20 o   17.092   5.1304   17.875   7.2978   16.309   7.2129 1.565836 10.26076 
1 1 1   24   14   21 o   23.674   5.4220   18.656   7.2776   28.691   8.0393 -10.03564 10.84410 
1 1 1   24   14   22 o   27.046   5.8421   23.338   7.7462   30.755   8.7473 -7.417263 11.68414 
1 1 1   24   14   23 o   19.727   5.5328   19.950   7.4443   19.503   8.1872 0.4470768 11.06565 
1 1 1   24   14   24 o   20.207   5.6787   14.693   6.6353   25.721   9.2176 -11.02778 11.35746 
1 1 1   24   14   25 o   17.206   5.2992   16.519   7.1294   17.894   7.8421 -1.375490 10.59841 
1 1 1   24   15    0 o   14.216   2.7271   12.832   4.6860   15.601   2.7912 -2.768580 5.454271 
1 1 1   24   15    1 o   20.696   3.0270   13.643   5.0700   27.748   3.3083 -14.10560 6.053944 
1 1 1   24   15    2 o   30.127   2.6739   29.550   3.5016   30.704   4.0422 -1.154480 5.347895 
1 1 1   24   15    3 o   17.808   3.6472   16.616   5.0030   19.000   5.3083 -2.384007 7.294408 
1 1 1   24   15    4 o   15.639   3.7961   16.463   5.2032   14.815   5.5288 1.647725 7.592194 
1 1 1   24   15    5 o   34.598   3.6108   30.903   5.9888   38.292   4.0355 -7.389025 7.221592 
1 1 1   24   15    6 o   45.231   2.7317   41.792   3.6674   48.670   4.0495 -6.877834 5.463379 
1 1 1   24   15    7 o   17.578   4.3554   17.189   5.5418   17.967   6.7206 -0.7778549 8.710832 
1 1 1   24   15    8 o   21.310   4.2734   18.746   5.8253   23.873   6.2542 -5.126890 8.546889 
1 1 1   24   15    9 o   36.885   3.3251   27.743   5.3205   46.026   3.9896 -18.28253 6.650208 
1 1 1   24   15   10 o   41.005   3.4383   41.283   4.1713   40.728   5.4670 0.5544739 6.876623 
1 1 1   24   15   11 o   36.397   3.3984   35.421   4.6202   37.374   4.9852 -1.953049 6.796886 
1 1 1   24   15   12 o   18.591   4.7009   17.105   6.5343   20.078   6.7598 -2.973909 9.401722 
1 1 1   24   15   13 o   17.608   4.7840   14.556   6.1613   20.659   7.3201 -6.102632 9.567904 
1 1 1   24   15   14 o   36.484   4.3007   19.557   7.0768   53.410   4.8889 -33.85322 8.601330 
1 1 1   24   15   15 o   28.297   4.1357   13.694   6.0645   42.900   5.6249 -29.20558 8.271441 
1 1 1   24   15   16 o   25.776   5.3550   26.212   6.9877   25.339   8.1163 0.8725986 10.70995 
1 1 1   24   15   17 o   18.027   5.1451   17.408   6.7864   18.646   7.7353 -1.238346 10.29024 
1 1 1   24   15   18 o   25.296   5.1558   16.363   6.8224   34.230   7.7321 -17.86750 10.31169 
1 1 1   24   15   19 o   38.359   4.6770   20.313   7.4815   56.404   5.6146 -36.09131 9.353935 
1 1 1   24   15   20 o   40.712   4.4601   42.277   5.0401   39.148   7.3597 3.129589 8.920122 
1 1 1   24   15   21 o   27.329   5.5335   21.438   7.5372   33.220   8.1036 -11.78203 11.06702 
1 1 1   24   15   22 o   17.327   5.1413   13.895   6.2525   20.759   8.1632 -6.863954 10.28265 
1 1 1   24   15   23 f   16.578   5.1490   15.903   7.0108   17.252   7.5430 -1.348773 10.29797 
1 1 1   24   15   24 o   14.509   4.7130   13.831   6.4180   15.187   6.9035 -1.355709 9.425950 
1 1 1   24   15   25 o   20.088   5.6307   19.455   7.6335   20.720   8.2794 -1.264755 11.26136 
1 1 1   24   16    0 o   47.878   2.4422   48.512   3.4903   47.244   3.4171 1.267857 4.884486 
1 1 1   24   16    1 o   16.846   3.3467   14.687   4.9391   19.005   4.5175 -4.318534 6.693447 
1 1 1   24   16    2 o   13.590   3.5622   12.946   5.1705   14.235   4.9013 -1.289442 7.124342 
1 1 1   24   16    3 o   23.129   3.6372   25.390   4.8654   20.869   5.4078 4.520399 7.274348 
1 1 1   24   16    4 o   26.505   3.3748   16.729   5.7183   36.282   3.5857 -19.55354 6.749561 
1 1 1   24   16    5 o   50.773   2.8933   51.690   4.0256   49.856   4.1568 1.833122 5.786565 
1 1 1   24   16    6 o   39.653   3.5788   18.645   6.2750   60.662   3.4431 -42.01698 7.157519 
1 1 1   24   16    7 o   22.800   3.8369   14.778   5.9359   30.822   4.8634 -16.04327 7.673802 
1 1 1   24   16    8 o   27.669   3.6725   19.357   6.0462   35.981   4.1705 -16.62357 7.345037 
1 1 1   24   16    9 o   19.388   4.5265   16.420   6.3597   22.355   6.4429 -5.934391 9.052989 
1 1 1   24   16   10 o   52.038   3.1347   50.053   4.3660   54.023   4.4992 -3.969425 6.269315 
1 1 1   24   16   11 o   28.708   4.2492   27.975   6.2602   29.442   5.7473 -1.467075 8.498348 
1 1 1   24   16   12 o   15.692   4.4893   13.345   5.9523   18.040   6.7220 -4.694778 8.978546 
1 1 1   24   16   13 o   20.861   4.5878   14.777   6.3202   26.945   6.6520 -12.16770 9.175696 
1 1 1   24   16   14 o   47.650   3.8583   46.229   6.3483   49.071   4.3869 -2.842052 7.716620 
1 1 1   24   16   15 o   35.076   3.9251   35.943   5.6277   34.208   5.4731 1.734215 7.850249 
1 1 1   24   16   16 o   34.078   4.6098   24.255   7.7210   43.901   5.0384 -19.64622 9.219549 
1 1 1   24   16   17 o   18.294   4.8281   15.316   6.6677   21.273   6.9846 -5.957270 9.656245 
1 1 1   24   16   18 o   38.991   4.2983   37.673   5.6579   40.310   6.4721 -2.637024 8.596539 
1 1 1   24   16   19 o   65.008   4.0816   47.871   6.6474   82.145   4.7382 -34.27398 8.163234 
1 1 1   24   16   20 o   25.646   5.2661   14.968   6.6701   36.324   8.1509 -21.35635 10.53215 
1 1 1   24   16   21 o   23.451   5.6358   26.253   7.6263   20.649   8.3000 5.603956 11.27164 
1 1 1   24   16   22 o   16.312   4.9883   12.746   5.9809   19.878   7.9851 -7.131642 9.976673 
1 1 1   24   16   23 o   15.901   5.0435   15.699   6.8466   16.104   7.4076 -0.4047756 10.08701 
1 1 1   24   16   24 o   14.675   4.7129   16.641   7.1233   12.708   6.1728 3.932714 9.425756 
1 1 1   24   16   25 o   16.568   5.2462   16.967   7.5125   16.169   7.3247 0.7981720 10.49232 
1 1 1   24   17    0 o   45.856   2.1907   44.878   2.8793   46.834   3.3024 -1.955894 4.381322 
1 1 1   24   17    1 o   40.947   2.5045   43.737   3.5037   38.158   3.5798 5.579071 5.009062 
1 1 1   24   17    2 o   27.259   3.1886   26.394   4.8727   28.125   4.1140 -1.730471 6.377178 
1 1 1   24   17    3 o   42.980   2.9738   44.976   4.5098   40.984   3.8775 3.991493 5.947517 
1 1 1   24   17    4 o   26.463   3.5592   21.175   5.6519   31.752   4.3274 -10.57731 7.118335 
1 1 1   24   17    5 o   56.697   2.8196   60.536   3.9512   52.858   4.0235 7.677483 5.639221 
1 1 1   24   17    6 f   22.891   4.0175   25.769   5.5403   20.013   5.8196 5.756443 8.035089 
1 1 1   24   17    7 o   27.180   3.8050   22.583   6.0544   31.778   4.6105 -9.194651 7.609967 
1 1 1   24   17    8 o   62.511   3.0448   72.464   3.9025   52.558   4.6747 19.90628 6.089514 
1 1 1   24   17    9 o   35.064   3.2535   34.747   4.4893   35.380   4.7104 -0.6333237 6.507081 
1 1 1   24   17   10 o   41.796   3.7182   49.718   4.0317   33.874   6.2485 15.84338 7.436343 
1 1 1   24   17   11 o   39.300   3.8949   28.178   6.5712   50.422   4.1833 -22.24387 7.789839 
1 1 1   24   17   12 o   39.707   4.0699   16.351   6.9979   63.063   4.1575 -46.71226 8.139706 
1 1 1   24   17   13 o   19.547   4.8559   21.013   7.0115   18.080   6.7201 2.932594 9.711877 
1 1 1   24   17   14 o   30.465   4.7892   32.265   6.7577   28.666   6.7883 3.599112 9.578492 
1 1 1   24   17   15 f   33.814   4.5707   20.310   7.3847   47.318   5.3879 -27.00830 9.141300 
1 1 1   24   17   16 o   44.049   3.7860   45.697   5.6005   42.401   5.0961 3.295856 7.572068 
1 1 1   24   17   17 o   45.973   3.4740   46.123   5.0848   45.824   4.7351 0.2985764 6.948092 
1 1 1   24   17   18 o   21.747   5.1195   17.090   7.1303   26.404   7.3481 -9.314121 10.23894 
1 1 1   24   17   19 o   15.816   4.7058   18.406   7.3390   13.226   5.8920 5.180177 9.411549 
1 1 1   24   17   20 o   22.071   5.4740   18.134   7.5129   26.009   7.9635 -7.874859 10.94809 
1 1 1   24   17   21 f   20.999   5.4551   21.240   7.8008   20.759   7.6276 0.4809151 10.91025 
1 1 1   24   17   22 o   19.565   5.9416   17.355   7.5055   21.776   9.2130 -4.421320 11.88326 
1 1 1   24   17   23 o   14.242   4.5839   14.339   6.5197   14.146   6.4453 0.1929197 9.167783 
1 1 1   24   17   24 o   15.063   4.7850   15.502   7.0046   14.624   6.5207 0.8775015 9.569960 
1 1 1   24   17   25 o   15.378   4.8491   16.153   7.0663   14.604   6.6425 1.549186 9.698236 
1 1 1   24   18    0 o   35.358   2.1381   39.534   2.8359   31.181   3.2005 8.352121 4.276181 
1 1 1   24   18    1 o   20.187   3.2471   20.037   4.8193   20.338   4.3532 -0.3015404 6.494267 
1 1 1   24   18    2 o   12.496   3.4899   12.353   4.8456   12.639   5.0237 -0.2861528 6.979851 
1 1 1   24   18    3 o   11.804   3.1966   8.7705   4.1176   14.838   4.8906 -6.067081 6.393188 
1 1 1   24   18    4 o   19.572   3.4892   10.998   4.8155   28.147   5.0506 -17.14865 6.978405 
1 1 1   24   18    5 o   19.450   3.8397   15.306   5.5510   23.593   5.3065 -8.287124 7.679418 
1 1 1   24   18    6 o   29.957   3.4234   21.502   5.3285   38.412   4.2996 -16.90978 6.846851 
1 1 1   24   18    7 o   29.350   3.5603   18.843   5.9706   39.856   3.8802 -21.01309 7.120647 
1 1 1   24   18    8 o   21.891   4.7678   24.553   7.1702   19.230   6.2863 5.322853 9.535687 
1 1 1   24   18    9 o   50.115   3.3576   60.778   3.7098   39.452   5.5974 21.32595 6.715153 
1 1 1   24   18   10 o   80.352   3.4996   78.154   4.6642   82.549   5.2187 -4.395485 6.999270 
1 1 1   24   18   11 o   28.809   3.7920   14.964   6.1593   42.655   4.4250 -27.69128 7.584049 
1 1 1   24   18   12 o   18.983   5.1904   20.506   7.8519   17.460   6.7902 3.045414 10.38072 
1 1 1   24   18   13 o   15.140   4.5222   17.166   6.8606   13.113   5.8934 4.053414 9.044389 
1 1 1   24   18   14 o   23.758   4.8281   17.310   7.0551   30.205   6.5928 -12.89502 9.656102 
1 1 1   24   18   15 o   20.363   5.1932   22.521   7.3055   18.205   7.3827 4.315758 10.38630 
1 1 1   24   18   16 o   14.568   4.4942   13.658   6.2259   15.477   6.4830 -1.818452 8.988338 
1 1 1   24   18   17 o   36.052   6.0637   35.443   10.999   36.661   5.1077 -1.217922 12.12730 
1 1 1   24   18   18 o   18.474   5.5957   18.186   7.5070   18.761   8.3001 -0.5758762 11.19140 
1 1 1   24   18   19 o   31.723   4.0681   14.682   6.6625   48.765   4.6701 -34.08344 8.136271 
1 1 1   24   18   20 o   31.081   5.4864   32.326   7.5315   29.837   7.9799 2.489561 10.97275 
1 1 1   24   18   21 o   17.996   5.1217   16.170   7.0692   19.822   7.4130 -3.652090 10.24333 
1 1 1   24   18   22 o   18.322   5.2611   18.474   7.6554   18.171   7.2189 0.3038120 10.52225 
1 1 1   24   18   23 o   19.233   5.7558   18.845   8.9445   19.621   7.2467 -0.7768879 11.51165 
1 1 1   24   18   24 o   13.535   4.4788   15.242   6.9313   11.828   5.6741 3.414053 8.957640 
1 1 1   24   18   25 o   17.778   5.3743   18.373   7.9513   17.183   7.2326 1.190451 10.74866 
1 1 1   24   19    0 o   25.009   2.3250   25.145   3.1983   24.874   3.3754 0.2709942 4.649963 
1 1 1   24   19    1 o   26.604   2.8611   26.015   4.6585   27.194   3.3231 -1.179625 5.722256 
1 1 1   24   19    2 o   11.526   3.2967   10.304   4.5140   12.749   4.8060 -2.444714 6.593445 
1 1 1   24   19    3 o   17.260   3.5034   12.866   5.2965   21.653   4.5872 -8.787129 7.006850 
1 1 1   24   19    4 o   26.718   4.0057   25.089   6.5206   28.347   4.6544 -3.257715 8.011333 
1 1 1   24   19    5 o   51.715   2.6123   55.975   3.2926   47.455   4.0565 8.519802 5.224558 
1 1 1   24   19    6 o   45.076   2.6624   42.884   3.6463   47.268   3.8805 -4.383869 5.324826 
1 1 1   24   19    7 o   14.687   3.9977   12.377   5.2709   16.998   6.0121 -4.620309 7.995491 
1 1 1   24   19    8 o   23.247   4.0053   17.467   6.0010   29.026   5.3064 -11.55908 8.010616 
1 1 1   24   19    9 o   19.213   4.3157   16.344   5.9550   22.082   6.2482 -5.737978 8.631427 
1 1 1   24   19   10 o   47.037   3.1774   40.558   4.6277   53.517   4.3552 -12.95837 6.354781 
1 1 1   24   19   11 o   35.856   3.8411   15.901   6.4301   55.812   4.2035 -39.91059 7.682186 
1 1 1   24   19   12 o   39.499   3.3894   41.808   4.6160   37.190   4.9645 4.618328 6.778896 
1 1 1   24   19   13 o   26.729   4.1497   15.415   6.4639   38.042   5.2055 -22.62642 8.299314 
1 1 1   24   19   14 o   29.496   4.4426   34.321   5.4995   24.670   6.9787 9.651089 8.885168 
1 1 1   24   19   15 o   19.374   4.7840   14.093   6.1243   24.655   7.3513 -10.56216 9.568096 
1 1 1   24   19   16 o   23.071   5.2462   24.496   7.7293   21.647   7.0958 2.849157 10.49246 
1 1 1   24   19   17 o   17.493   4.9079   15.465   6.8296   19.520   7.0502 -4.055271 9.815730 
1 1 1   24   19   18 o   20.441   5.2115   21.403   7.5604   19.479   7.1750 1.924444 10.42303 
1 1 1   24   19   19 o   17.961   4.6189   12.688   6.0708   23.234   6.9629 -10.54643 9.237780 
1 1 1   24   19   20 o   55.070   3.5765   57.971   5.1023   52.169   5.0132 5.801758 7.153007 
1 1 1   24   19   21 o   16.706   4.7132   13.395   6.3174   20.018   6.9963 -6.622535 9.426476 
1 1 1   24   19   22 o   16.953   5.0144   18.118   7.4332   15.789   6.7322 2.328551 10.02870 
1 1 1   24   19   23 o   14.526   4.6574   13.508   6.3963   15.544   6.7714 -2.036142 9.314729 
1 1 1   24   19   24 o   17.656   5.1431   18.136   7.5997   17.175   6.9319 0.9603310 10.28625 
1 1 1   24   20    0 f   15.975   3.0583   13.079   4.5069   18.871   4.1353 -5.792153 6.116623 
1 1 1   24   20    1 o   25.685   2.9890   18.158   5.1346   33.213   3.0613 -15.05449 5.977957 
1 1 1   24   20    2 o   16.822   3.2116   14.856   4.5222   18.787   4.5615 -3.930943 6.423174 
1 1 1   24   20    3 o   27.863   2.7378   32.408   3.5584   23.318   4.1616 9.090109 5.475508 
1 1 1   24   20    4 o   10.727   3.3149   11.638   4.9809   9.8163   4.3755 1.821467 6.629879 
1 1 1   24   20    5 o   23.606   3.5630   15.057   5.6117   32.155   4.3920 -17.09827 7.126049 
1 1 1   24   20    6 f   56.871   3.1027   58.506   4.8150   55.236   3.9146 3.270401 6.205468 
1 1 1   24   20    7 o   15.969   4.3376   14.113   5.6618   17.824   6.5728 -3.710300 8.675148 
1 1 1   24   20    8 o   23.168   3.6266   12.666   5.4909   33.670   4.7392 -21.00371 7.253265 
1 1 1   24   20    9 o   32.256   3.4048   38.878   4.0141   25.634   5.5006 13.24432 6.809539 
1 1 1   24   20   10 o   30.963   4.0782   18.461   6.6653   43.464   4.7011 -25.00294 8.156355 
1 1 1   24   20   11 o   21.120   4.4482   20.093   6.2091   22.146   6.3714 -2.052862 8.896499 
1 1 1   24   20   12 o   18.605   4.0259   10.971   5.1669   26.239   6.1754 -15.26775 8.051870 
1 1 1   24   20   13 o   31.691   4.6221   26.346   7.0604   37.036   5.9670 -10.69025 9.244123 
1 1 1   24   20   14 o   18.802   4.5241   12.964   5.8996   24.640   6.8605 -11.67602 9.048283 
1 1 1   24   20   15 o   32.624   4.3661   29.543   6.5317   35.704   5.7957 -6.160301 8.732260 
1 1 1   24   20   16 o   17.994   5.0498   19.639   7.3404   16.349   6.9368 3.290710 10.09955 
1 1 1   24   20   17 o   32.014   4.7141   39.823   5.9109   24.206   7.3451 15.61681 9.428124 
1 1 1   24   20   18 o   18.899   5.1331   15.675   6.9082   22.123   7.5941 -6.448784 10.26616 
1 1 1   24   20   19 f   16.192   4.8056   19.736   7.6019   12.648   5.8809 7.087782 9.611120 
1 1 1   24   20   20 o   19.366   5.5434   21.280   7.9480   17.452   7.7295 3.827799 11.08677 
1 1 1   24   20   21 o   18.279   5.2376   17.454   7.4599   19.104   7.3540 -1.649540 10.47529 
1 1 1   24   20   22 o   16.685   5.1601   15.055   6.7753   18.314   7.7847 -3.259181 10.32020 
1 1 1   24   20   23 o   17.716   5.1771   15.582   7.0368   19.851   7.5957 -4.269258 10.35429 
1 1 1   24   20   24 o   15.272   4.8973   16.177   7.3143   14.366   6.5144 1.811409 9.794692 
1 1 1   24   21    0 o   23.782   3.4995   20.217   4.1281   27.348   5.6520 -7.131426 6.999042 
1 1 1   24   21    1 o   11.907   3.3309   11.467   4.5850   12.348   4.8330 -0.8808250 6.661824 
1 1 1   24   21    2 o   32.717   2.5221   35.678   3.0695   29.755   4.0028 5.923090 5.044174 
1 1 1   24   21    3 o   11.074   3.1793   10.748   4.2743   11.400   4.7076 -0.6515293 6.358578 
1 1 1   24   21    4 o   26.118   2.5884   25.110   3.2638   27.126   4.0183 -2.015829 5.176783 
1 1 1   24   21    5 o   49.686   2.7259   47.298   3.9727   52.074   3.7335 -4.775951 5.451758 
1 1 1   24   21    6 o   24.078   3.3038   12.792   5.4066   35.365   3.7986 -22.57263 6.607635 
1 1 1   24   21    7 o   38.193   2.9807   38.442   4.1635   37.945   4.2665 0.4965630 5.961378 
1 1 1   24   21    8 o   15.918   4.2564   14.692   5.6374   17.144   6.3787 -2.452370 8.512805 
1 1 1   24   21    9 o   32.491   3.4311   30.430   4.8633   34.552   4.8413 -4.121546 6.862221 
1 1 1   24   21   10 o   11.817   3.7891   10.892   5.0390   12.741   5.6602 -1.849121 7.578200 
1 1 1   24   21   11 f   16.197   4.3238   17.587   6.0870   14.807   6.1425 2.779897 8.647679 
1 1 1   24   21   12 o   18.907   4.4818   23.226   6.5547   14.588   6.1139 8.637763 8.963531 
1 1 1   24   21   13 o   14.064   4.4190   12.444   5.6253   15.683   6.8167 -3.238964 8.838017 
1 1 1   24   21   14 o   54.337   3.6390   54.837   4.8575   53.837   5.4197 1.000050 7.277949 
1 1 1   24   21   15 o   28.555   4.1325   14.565   6.4163   42.546   5.2098 -27.98069 8.265092 
1 1 1   24   21   16 o   17.508   4.7847   14.805   6.5267   20.211   6.9983 -5.406083 9.569419 
1 1 1   24   21   17 o   37.141   4.2313   40.716   5.6222   33.566   6.3251 7.150627 8.462641 
1 1 1   24   21   18 o   18.528   5.1158   19.282   7.3406   17.773   7.1274 1.509682 10.23154 
1 1 1   24   21   19 o   15.483   4.5879   12.119   5.7877   18.848   7.1203 -6.728425 9.175868 
1 1 1   24   21   20 o   31.387   6.5953   28.775   11.188   33.999   6.9874 -5.223854 13.19057 
1 1 1   24   21   21 o   19.051   5.2315   17.247   7.2999   20.856   7.4957 -3.609449 10.46301 
1 1 1   24   21   22 f   19.373   5.4040   20.240   7.8113   18.507   7.4697 1.733387 10.80800 
1 1 1   24   21   23 o   14.616   4.6851   14.021   6.5428   15.211   6.7076 -1.189749 9.370206 
1 1 1   24   21   24 o   15.130   4.8878   14.479   6.7478   15.782   7.0730 -1.302647 9.775528 
1 1 1   24   22    0 o   12.728   3.7273   11.927   4.6715   13.529   5.8094 -1.601537 7.454678 
1 1 1   24   22    1 o   15.557   4.0615   12.750   4.8290   18.363   6.5317 -5.612359 8.122983 
1 1 1   24   22    2 o   25.214   3.1808   19.685   5.3265   30.742   3.4784 -11.05644 6.361668 
1 1 1   24   22    3 o   59.019   2.4447   63.136   2.6683   54.902   4.0972 8.234344 4.889450 
1 1 1   24   22    4 o   9.6175   3.0036   9.3882   4.1449   9.8468   4.3482 -0.4586725 6.007282 
1 1 1   24   22    5 o   19.656   3.3941   19.601   4.3126   19.711   5.2421 -0.1096764 6.788140 
1 1 1   24   22    6 o   29.886   3.4685   15.743   6.1097   44.030   3.2853 -28.28644 6.936966 
1 1 1   24   22    7 o   29.936   3.6363   23.633   6.1383   36.240   3.9004 -12.60670 7.272667 
1 1 1   24   22    8 o   15.683   3.9475   10.531   4.8768   20.836   6.2087 -10.30573 7.895019 
1 1 1   24   22    9 o   27.247   3.7628   14.662   6.0340   39.832   4.4972 -25.17030 7.525538 
1 1 1   24   22   10 o   27.182   4.2110   25.289   6.0083   29.076   5.9016 -3.787365 8.421913 
1 1 1   24   22   11 o   19.634   3.8886   11.423   5.2293   27.845   5.7567 -16.42227 7.777213 
1 1 1   24   22   12 o   18.216   4.3633   13.915   5.7959   22.516   6.5239 -8.601092 8.726572 
1 1 1   24   22   13 o   12.940   4.0770   13.211   5.7949   12.669   5.7365 0.5419931 8.154051 
1 1 1   24   22   14 o   17.878   4.7237   15.433   6.3162   20.324   7.0257 -4.890142 9.447448 
1 1 1   24   22   15 o   17.025   4.6140   12.150   5.6413   21.900   7.3028 -9.749978 9.227965 
1 1 1   24   22   16 o   21.826   5.2438   24.221   7.7186   19.430   7.1001 4.791182 10.48755 
1 1 1   24   22   17 o   17.262   4.9260   18.204   7.1826   16.319   6.7432 1.884684 9.851946 
1 1 1   24   22   18 o   15.723   4.6454   12.535   5.9366   18.912   7.1468 -6.376715 9.290896 
1 1 1   24   22   19 o   22.822   5.1963   26.176   7.5014   19.469   7.1927 6.707546 10.39262 
1 1 1   24   22   20 o   17.302   5.5359   16.212   7.0639   18.393   8.5257 -2.181080 11.07185 
1 1 1   24   22   21 o   21.675   4.8931   14.202   6.6465   29.149   7.1830 -14.94662 9.786293 
1 1 1   24   22   22 o   20.167   5.4055   16.892   7.3831   23.442   7.8974 -6.550165 10.81104 
1 1 1   24   22   23 o   17.758   5.5509   20.286   8.7436   15.231   6.8410 5.055039 11.10178 
1 1 1   24   23    0 o   37.659   3.0216   37.659   3.0216  ?   ?       ?      ? 
1 1 1   24   23    1 o   24.214   3.0573   17.507   4.9546   30.920   3.5833 -13.41294 6.114544 
1 1 1   24   23    2 o   20.981   3.4705   17.870   5.2025   24.093   4.5948 -6.222961 6.941035 
1 1 1   24   23    3 o   11.631   3.3874   12.730   4.9536   10.532   4.6215 2.198036 6.774729 
1 1 1   24   23    4 o   16.251   3.6934   15.742   4.7631   16.760   5.6460 -1.017651 7.386765 
1 1 1   24   23    5 o   14.573   3.4819   16.444   4.7566   12.701   5.0862 3.743230 6.963799 
1 1 1   24   23    6 o   12.944   3.5766   10.002   4.4153   15.887   5.6279 -5.885137 7.153183 
1 1 1   24   23    7 o   13.759   3.9185   15.372   5.8665   12.145   5.1964 3.227731 7.837016 
1 1 1   24   23    8 o   13.833   3.9483   12.837   5.6088   14.828   5.5586 -1.990053 7.896634 
1 1 1   24   23    9 o   23.647   4.3380   21.201   6.3212   26.092   5.9427 -4.890734 8.676086 
1 1 1   24   23   10 o   13.568   4.1572   11.476   5.3025   15.660   6.4041 -4.184202 8.314430 
1 1 1   24   23   11 o   20.355   4.5026   14.202   6.1277   26.508   6.5988 -12.30586 9.005157 
1 1 1   24   23   12 o   24.964   4.8152   20.958   6.7728   28.971   6.8466 -8.012989 9.630471 
1 1 1   24   23   13 o   18.437   4.2843   11.659   5.4300   25.215   6.6283 -13.55662 8.568513 
1 1 1   24   23   14 o   13.957   4.3004   10.972   5.1674   16.942   6.8755 -5.970180 8.600851 
1 1 1   24   23   15 f   16.345   4.6847   16.313   6.6325   16.376   6.6177 -0.6347275E-01 9.369343 
1 1 1   24   23   16 o   18.677   4.9689   19.371   7.1002   17.983   6.9533 1.387905 9.937893 
1 1 1   24   23   17 o   18.703   4.9490   18.542   6.8910   18.864   7.1052 -0.3219948 9.897998 
1 1 1   24   23   18 o   17.188   4.9355   18.790   7.3773   15.587   6.5584 3.203138 9.871014 
1 1 1   24   23   19 o   46.467   4.2922   48.479   5.9964   44.456   6.1430 4.022953 8.584459 
1 1 1   24   23   20 o   18.821   5.6503   18.270   8.6095   19.371   7.3199 -1.100737 11.30066 
1 1 1   24   23   21 o   15.485   4.8159   15.575   6.9809   15.396   6.6362 0.1791077 9.631815 
1 1 1   24   23   22 o   16.039   5.0070   16.610   7.4281   15.468   6.7160 1.142841 10.01404 
1 1 1   24   23   23 o   21.168   5.6337   19.161   8.0160   23.174   7.9181 -4.013123 11.26733 
1 1 1   24   24    0 f   12.920   4.9758   12.920   4.9758  ?   ?       ?      ? 
1 1 1   24   24    1 o   12.794   3.4147   11.581   4.7067   14.007   4.9485 -2.426751 6.829399 
1 1 1   24   24    2 o   22.624   4.3756   16.833   5.2197   28.415   7.0242 -11.58185 8.751268 
1 1 1   24   24    3 o   14.455   3.6909   16.682   5.3473   12.229   5.0890 4.452888 7.381829 
1 1 1   24   24    4 o   14.798   3.7042   16.086   5.2912   13.510   5.1852 2.575658 7.408366 
1 1 1   24   24    5 f   13.418   3.6073   11.495   4.6523   15.342   5.5143 -3.846599 7.214676 
1 1 1   24   24    6 o   28.672   2.8839   29.328   3.4775   28.016   4.6017 1.311424 5.767882 
1 1 1   24   24    7 o   16.004   3.6458   18.835   4.8422   13.174   5.4517 5.660855 7.291585 
1 1 1   24   24    8 o   16.380   4.2653   16.053   6.1744   16.707   5.8862 -0.6546154 8.530541 
1 1 1   24   24    9 o   17.780   4.4283   17.233   6.5320   18.326   5.9811 -1.093262 8.856683 
1 1 1   24   24   10 o   13.362   4.1355   11.403   5.2785   15.321   6.3676 -3.917535 8.270947 
1 1 1   24   24   11 o   16.794   4.5765   19.442   6.8522   14.147   6.0683 5.295699 9.152982 
1 1 1   24   24   12 o   25.865   4.2689   13.638   6.2155   38.092   5.8534 -24.45477 8.537797 
1 1 1   24   24   13 o   26.334   4.1719   15.447   6.4378   37.221   5.3077 -21.77401 8.343708 
1 1 1   24   24   14 o   15.074   4.4946   15.384   6.1959   14.763   6.5127 0.6201572 8.989128 
1 1 1   24   24   15 o   16.363   4.5854   14.551   6.2748   18.175   6.6881 -3.624411 9.170823 
1 1 1   24   24   16 o   22.192   5.7073   25.398   9.1658   18.987   6.8030 6.411139 11.41463 
1 1 1   24   24   17 f   18.474   4.9629   18.721   7.0951   18.227   6.9414 0.4944534 9.925888 
1 1 1   24   24   18 o   15.112   4.6537   14.696   6.4209   15.528   6.7380 -0.8322887 9.307475 
1 1 1   24   24   19 f   15.901   4.7167   14.614   6.4407   17.188   6.8925 -2.574102 9.433425 
1 1 1   24   24   20 o   14.137   4.4649   11.921   5.6325   16.354   6.9294 -4.432940 8.929831 
1 1 1   24   24   21 o   14.087   4.5117   14.225   6.5015   13.950   6.2570 0.2752113 9.023330 
1 1 1   24   24   22 o   13.827   4.5321   13.920   6.5378   13.735   6.2783 0.1857586 9.064216 
1 1 1   24   25    0 o   11.197   4.7966   11.197   4.7966  ?   ?       ?      ? 
1 1 1   24   25    1 o   13.609   5.7715   13.609   5.7715  ?   ?       ?      ? 
1 1 1   24   25    2 o   12.053   3.5330   11.081   4.9039   13.025   5.0873 -1.943469 7.066038 
1 1 1   24   25    3 o   23.605   3.3657   24.973   4.8493   22.237   4.6685 2.735367 6.731352 
1 1 1   24   25    4 o   23.339   3.5280   21.771   5.1256   24.908   4.8492 -3.136679 7.055970 
1 1 1   24   25    5 o   21.261   3.4116   23.556   3.8963   18.966   5.6013 4.590286 6.823224 
1 1 1   24   25    6 o   21.505   3.7929   21.476   5.0619   21.535   5.6498 -0.5894661E-01 7.585746 
1 1 1   24   25    7 o   14.519   3.7828   15.408   5.1263   13.631   5.5641 1.777685 7.565557 
1 1 1   24   25    8 o   15.558   3.7915   14.815   4.7300   16.302   5.9271 -1.486556 7.583078 
1 1 1   24   25    9 o   18.049   3.8060   17.976   4.5266   18.122   6.1198 -0.1454945 7.611989 
1 1 1   24   25   10 f   15.638   4.3417   16.107   6.3928   15.169   5.8767 0.9380646 8.683484 
1 1 1   24   25   11 o   18.233   5.0034   19.204   8.0574   17.262   5.9341 1.942516 10.00674 
1 1 1   24   25   12 o   19.917   4.6506   14.380   6.3196   25.454   6.8246 -11.07417 9.301179 
1 1 1   24   25   13 o   18.706   4.8999   18.172   6.8649   19.241   6.9935 -1.069551 9.799791 
1 1 1   24   25   14 o   14.675   4.4784   12.745   5.7456   16.606   6.8712 -3.861709 8.956850 
1 1 1   24   25   15 o   26.098   5.0027   27.066   6.2491   25.131   7.8139 1.934248 10.00543 
1 1 1   24   25   16 o   18.631   5.5561   18.394   8.1260   18.868   7.5796 -0.4741440 11.11221 
1 1 1   24   25   17 o   17.332   5.0691   13.583   6.1327   21.081   8.0730 -7.498194 10.13822 
1 1 1   24   25   18 o   21.729   5.0436   16.282   6.9067   27.177   7.3517 -10.89546 10.08712 
1 1 1   24   25   19 o   14.412   4.5722   13.911   6.3220   14.914   6.6070 -1.002641 9.144448 
1 1 1   24   25   20 o   17.156   4.8236   19.226   7.2203   15.086   6.3980 4.139692 9.647185 
1 1 1   24   25   21 o   15.399   5.0950   19.023   8.4985   11.775   5.6224 7.247833 10.18995 
1 1 1   24   26    0 o   13.247   5.1518   13.247   5.1518  ?   ?       ?      ? 
1 1 1   24   26    1 o   13.423   5.4514   13.423   5.4514  ?   ?       ?      ? 
1 1 1   24   26    2 o   18.936   5.8339   18.936   5.8339  ?   ?       ?      ? 
1 1 1   24   26    3 o   28.710   4.1474   28.848   4.4419   28.572   7.0053 0.2756939 8.294872 
1 1 1   24   26    4 o   38.689   2.8115   43.273   3.7282   34.105   4.2095 9.168243 5.623074 
1 1 1   24   26    5 o   25.933   3.7820   22.590   6.1229   29.277   4.4414 -6.687277 7.564082 
1 1 1   24   26    6 o   21.786   3.7034   20.813   4.9707   22.759   5.4911 -1.946169 7.406794 
1 1 1   24   26    7 o   11.168   3.4850   11.372   4.8387   10.964   5.0166 0.4075413 6.969904 
1 1 1   24   26    8 o   13.312   3.8514   13.416   5.2056   13.208   5.6777 0.2077084 7.702849 
1 1 1   24   26    9 o   13.323   3.7707   13.081   5.1852   13.566   5.4760 -0.4850140 7.541357 
1 1 1   24   26   10 o   13.717   3.7589   15.827   5.4533   11.606   5.1747 4.220807 7.517703 
1 1 1   24   26   11 o   23.146   5.1093   20.152   8.2863   26.139   5.9797 -5.986824 10.21853 
1 1 1   24   26   12 o   18.636   4.6764   20.577   6.9691   16.696   6.2376 3.880270 9.352835 
1 1 1   24   26   13 o   14.419   4.4376   16.890   6.8847   11.948   5.6009 4.942253 8.875168 
1 1 1   24   26   14 o   19.349   4.9565   17.226   6.8097   21.473   7.2038 -4.246710 9.912910 
1 1 1   24   26   15 o   30.298   4.5320   34.890   5.3105   25.706   7.3453 9.184172 9.063942 
1 1 1   24   26   16 o   21.827   5.3192   20.692   7.1230   22.961   7.9018 -2.268333 10.63844 
1 1 1   24   26   17 o   21.242   6.0199   20.746   8.7754   21.738   8.2432 -0.9922905 12.03985 
1 1 1   24   26   18 o   17.310   5.0164   13.486   6.2799   21.133   7.8244 -7.646985 10.03284 
1 1 1   24   26   19 o   21.241   5.2988   14.779   6.5461   27.704   8.3341 -12.92489 10.59756 
1 1 1   24   26   20 o   15.511   4.7594   15.166   6.7439   15.856   6.7176 -0.6902866 9.518719 
1 1 1   24   27    0 o   18.164   5.3351   18.164   5.3351  ?   ?       ?      ? 
1 1 1   24   27    1 o   12.754   5.1887   12.754   5.1887  ?   ?       ?      ? 
1 1 1   24   27    2 o   14.934   5.8653   14.934   5.8653  ?   ?       ?      ? 
1 1 1   24   27    3 o   13.998   6.2494   13.998   6.2494  ?   ?       ?      ? 
1 1 1   24   27    4 o   18.643   4.1316   18.731   6.0312   18.555   5.6485 0.1764679 8.263195 
1 1 1   24   27    5 o   29.415   3.6205   25.273   6.0869   33.557   3.9221 -8.284422 7.241089 
1 1 1   24   27    6 o   24.865   4.1903   23.806   6.4767   25.924   5.3186 -2.118532 8.380642 
1 1 1   24   27    7 o   14.967   4.0840   13.755   5.3365   16.180   6.1836 -2.424483 8.167930 
1 1 1   24   27    8 f   13.574   3.8111   14.612   5.4424   12.536   5.3365 2.075729 7.622185 
1 1 1   24   27    9 o   12.473   3.7364   12.849   5.1902   12.096   5.3764 0.7526188 7.472852 
1 1 1   24   27   10 o   17.809   3.7682   21.596   4.9255   14.021   5.7042 7.575286 7.536471 
1 1 1   24   27   11 f   14.573   3.9846   14.204   5.4013   14.941   5.8594 -0.7369661 7.969163 
1 1 1   24   27   12 o   20.880   4.2498   14.297   6.2858   27.464   5.7212 -13.16703 8.499645 
1 1 1   24   27   13 o   12.809   4.0465   11.546   5.4475   14.071   5.9852 -2.525178 8.093023 
1 1 1   24   27   14 f   17.371   5.2512   16.027   6.5771   18.715   8.1878 -2.688175 10.50231 
1 1 1   24   27   15 f   13.778   4.4158   13.029   5.9280   14.527   6.5464 -1.497938 8.831577 
1 1 1   24   27   16 o   16.488   4.8046   18.158   6.8780   14.817   6.7103 3.340390 9.609132 
1 1 1   24   27   17 o   11.843   4.0059   12.259   5.7448   11.426   5.5844 0.8332462 8.011744 
1 1 1   24   27   18 o   17.692   5.6405   16.960   7.0975   18.424   8.7685 -1.463383 11.28094 
1 1 1   24   28    1 o   14.322   5.2982   14.322   5.2982  ?   ?       ?      ? 
1 1 1   24   28    2 o   17.323   5.5884   17.323   5.5884  ?   ?       ?      ? 
1 1 1   24   28    3 o   16.595   5.9933   16.595   5.9933  ?   ?       ?      ? 
1 1 1   24   28    4 o   20.818   4.0243   19.868   6.0712   21.768   5.2838 -1.899740 8.048529 
1 1 1   24   28    5 o   25.811   3.8723   25.551   5.8768   26.070   5.0441 -0.5185165 7.744640 
1 1 1   24   28    6 o   12.286   3.8020   14.100   5.8652   10.472   4.8394 3.627698 7.603971 
1 1 1   24   28    7 o   19.763   3.8928   19.253   5.5430   20.273   5.4672 -1.020220 7.785561 
1 1 1   24   28    8 o   17.392   4.1704   18.213   5.6159   16.570   6.1669 1.642666 8.340778 
1 1 1   24   28    9 o   16.446   4.1702   18.024   5.6352   14.868   6.1488 3.156542 8.340443 
1 1 1   24   28   10 o   19.889   4.0544   22.157   5.1204   17.620   6.2875 4.536564 8.108721 
1 1 1   24   28   11 o   34.301   3.2601   35.310   4.1040   33.292   5.0666 2.017860 6.520232 
1 1 1   24   28   12 o   23.853   4.2378   23.705   5.7697   24.002   6.2086 -0.2973080 8.475623 
1 1 1   24   28   13 o   33.001   5.4904   36.788   4.9123   29.214   9.8208 7.574223 10.98083 
1 1 1   24   28   14 o   13.053   4.0881   12.152   5.6469   13.954   5.9130 -1.801950 8.176278 
1 1 1   24   28   15 o   17.439   4.7278   16.419   6.7476   18.459   6.6241 -2.040386 9.455665 
1 1 1   24   28   16 f   15.488   4.5641   14.452   6.3557   16.525   6.5521 -2.073256 9.128241 
1 1 1   24   29    5 o   15.028   4.2159   15.133   6.0001   14.924   5.9241 0.2096529 8.431874 
1 1 1   24   29    6 o   14.033   4.4917   14.028   6.2127   14.038   6.4887 -0.1053238E-01 8.983357 
1 1 1   24   29    7 o   16.144   4.2558   14.901   6.1116   17.387   5.9241 -2.485682 8.511559 
1 1 1   24   29    8 o   33.174   3.1061   33.247   3.9380   33.101   4.8045 0.1463852 6.212137 
1 1 1   24   29    9 o   31.941   3.8617   27.824   6.1394   36.058   4.6861 -8.234716 7.723457 
1 1 1   24   29   10 o   18.589   4.3253   14.742   5.9300   22.435   6.2983 -7.692744 8.650615 
1 1 1   24   29   11 o   24.614   4.3690   20.898   6.3714   28.329   5.9798 -7.431124 8.738006 
1 1 1   24   29   12 o   16.672   4.8574   17.072   6.3917   16.272   7.3160 0.8002052 9.714794 
1 1 1   24   29   13 o   22.806   3.9294   23.449   4.6666   22.163   6.3233 1.285559 7.858809 
1 1 1   25   -5    0 o   15.597   4.7371   15.320   6.6068   15.875   6.7904 -0.5554714 9.474103 
1 1 1   25   -5    1 o   16.273   4.8390   14.956   6.6129   17.590   7.0665 -2.633964 9.678096 
1 1 1   25   -5    2 o   17.128   4.5435   15.921   5.4823   18.336   7.2470 -2.415122 9.086996 
1 1 1   25   -5    3 o   31.181   6.2971   32.734   7.3919   29.628   10.197 3.105759 12.59414 
1 1 1   25   -5    4 o   16.871   4.9814   18.333   7.4379   15.408   6.6285 2.925531 9.962878 
1 1 1   25   -5    5 o   15.809   4.7628   14.275   6.5544   17.344   6.9122 -3.069452 9.525683 
1 1 1   25   -4    0 o   16.617   4.6692   16.291   6.2481   16.943   6.9403 -0.6525974 9.338422 
1 1 1   25   -4    1 o   15.584   4.4953   14.266   6.0384   16.903   6.6611 -2.637331 8.990660 
1 1 1   25   -4    2 f   14.020   4.5007   13.191   6.1176   14.849   6.6030 -1.657578 9.001382 
1 1 1   25   -4    3 o   15.437   4.7421   14.171   6.4448   16.702   6.9579 -2.530650 9.484134 
1 1 1   25   -4    4 o   19.028   5.2685   18.733   7.4392   19.323   7.4623 -0.5902462 10.53703 
1 1 1   25   -4    5 o   24.258   6.2800   19.516   7.8061   29.000   9.8397 -9.483431 12.56008 
1 1 1   25   -4    6 o   22.286   5.5867   23.146   8.2510   21.427   7.5345 1.719622 11.17347 
1 1 1   25   -4    7 o   21.854   5.3161   20.109   8.0941   23.598   6.8942 -3.488665 10.63226 
1 1 1   25   -4    8 o   12.707   3.9798   13.460   5.6134   11.953   5.6430 1.506386 7.959514 
1 1 1   25   -3    0 o   17.471   4.2973   22.143   6.2558   12.799   5.8933 9.344519 8.594594 
1 1 1   25   -3    1 o   26.990   4.5518   26.216   6.0735   27.764   6.7815 -1.548084 9.103621 
1 1 1   25   -3    2 o   20.999   4.4477   24.271   5.1171   17.726   7.2762 6.545189 8.895393 
1 1 1   25   -3    3 o   18.509   4.8925   20.155   6.7884   16.864   7.0473 3.290760 9.784998 
1 1 1   25   -3    4 o   29.941   5.3180   35.118   7.3661   24.765   7.6723 10.35342 10.63595 
1 1 1   25   -3    5 o   35.635   4.8392   31.975   7.7607   39.294   5.7829 -7.318821 9.678370 
1 1 1   25   -3    6 o   23.189   5.5236   22.111   8.2075   24.268   7.3946 -2.156441 11.04727 
1 1 1   25   -3    7 o   21.949   6.1553   21.039   8.0151   22.858   9.3441 -1.819067 12.31070 
1 1 1   25   -3    8 o   15.196   4.7858   17.647   7.5939   12.744   5.8266 4.902791 9.571666 
1 1 1   25   -3    9 o   21.462   5.7181   23.138   8.6576   19.785   7.4722 3.352564 11.43629 
1 1 1   25   -3   10 o   19.281   5.5859   20.752   8.5370   17.811   7.2062 2.941347 11.17182 
1 1 1   25   -2    0 o   19.313   4.3701   24.240   6.0790   14.385   6.2798 9.854369 8.740146 
1 1 1   25   -2    1 o   12.225   3.9823   11.713   5.3785   12.736   5.8742 -1.023232 7.964590 
1 1 1   25   -2    2 o   15.169   4.4293   16.383   6.3660   13.954   6.1603 2.429516 8.858606 
1 1 1   25   -2    3 o   19.131   4.8792   17.590   6.5413   20.671   7.2413 -3.081930 9.758362 
1 1 1   25   -2    4 o   17.375   4.3392   18.612   5.6364   16.139   6.5989 2.472553 8.678426 
1 1 1   25   -2    5 o   14.303   4.5724   14.512   6.6274   14.093   6.3014 0.4187965 9.144894 
1 1 1   25   -2    6 o   15.618   4.5289   14.042   5.7009   17.194   7.0386 -3.151933 9.057742 
1 1 1   25   -2    7 o   23.867   5.6706   26.656   8.1939   21.077   7.8411 5.578505 11.34118 
1 1 1   25   -2    8 o   16.777   5.0711   16.049   7.2924   17.506   7.0487 -1.456816 10.14212 
1 1 1   25   -2    9 o   16.610   5.4464   14.397   6.8966   18.822   8.4316 -4.424939 10.89284 
1 1 1   25   -2   10 o   15.734   5.0371   17.591   7.9157   13.878   6.2313 3.713032 10.07412 
1 1 1   25   -2   11 o   14.172   4.7230   15.121   7.2179   13.222   6.0934 1.899162 9.446017 
1 1 1   25   -2   12 o   29.677   6.0723   25.623   9.8209   33.731   7.1442 -8.107763 12.14452 
1 1 1   25   -1    0 o   35.806   3.8986   37.091   4.2580   34.520   6.5319 2.571800 7.797204 
1 1 1   25   -1    1 o   22.808   4.6031   23.315   6.1608   22.302   6.8410 1.012920 9.206188 
1 1 1   25   -1    2 o   16.373   4.6303   13.838   5.9201   18.907   7.1212 -5.068575 9.260655 
1 1 1   25   -1    3 o   22.318   4.7610   17.351   6.6035   27.286   6.8601 -9.934595 9.521955 
1 1 1   25   -1    4 o   15.893   4.5791   17.041   6.5398   14.745   6.4114 2.296259 9.158288 
1 1 1   25   -1    5 o   14.478   4.4335   14.550   6.2316   14.406   6.3079 0.1434832 8.866928 
1 1 1   25   -1    6 o   24.253   5.4479   26.179   8.0172   22.326   7.3785 3.852972 10.89576 
1 1 1   25   -1    7 o   26.081   4.4132   19.502   5.9646   32.660   6.5062 -13.15811 8.826483 
1 1 1   25   -1    8 o   17.716   5.3066   20.468   8.3434   14.964   6.5595 5.503537 10.61317 
1 1 1   25   -1    9 o   19.432   5.0486   14.903   7.0942   23.961   7.1850 -9.058778 10.09711 
1 1 1   25   -1   10 o   22.194   5.6159   20.925   8.7137   23.463   7.0869 -2.538025 11.23174 
1 1 1   25   -1   11 o   19.083   6.0555   17.734   7.9937   20.432   9.0983 -2.698154 12.11104 
1 1 1   25   -1   12 o   17.323   5.4157   17.582   8.0060   17.064   7.2954 0.5182285 10.83140 
1 1 1   25   -1   13 o   16.674   4.9606   15.921   6.5412   17.428   7.4593 -1.506799 9.921119 
1 1 1   25    0    0 o   30.960   3.7313   28.079   5.3994   33.841   5.1514 -5.762651 7.462592 
1 1 1   25    0    1 o   19.690   4.4144   19.801   5.4093   19.580   6.9776 0.2216740 8.828780 
1 1 1   25    0    2 o   18.511   4.3716   14.557   5.3593   22.465   6.9081 -7.908444 8.743208 
1 1 1   25    0    3 o   25.725   4.0881   30.657   4.3127   20.793   6.9463 9.863800 8.176228 
1 1 1   25    0    4 o   16.864   4.6644   17.781   6.5511   15.947   6.6414 1.833224 9.328729 
1 1 1   25    0    5 o   22.793   4.9159   23.686   6.7015   21.901   7.1940 1.785381 9.831792 
1 1 1   25    0    6 o   18.490   4.8448   19.045   6.9070   17.934   6.7956 1.111301 9.689560 
1 1 1   25    0    7 o   12.891   3.9937   12.524   5.3038   13.257   5.9722 -0.7336111 7.987376 
1 1 1   25    0    8 o   22.587   5.1705   17.361   7.6929   27.814   6.9105 -10.45380 10.34094 
1 1 1   25    0    9 o   17.795   5.4381   16.761   7.6154   18.830   7.7651 -2.068779 10.87618 
1 1 1   25    0   10 o   17.441   5.3904   16.955   7.7191   17.928   7.5260 -0.9730492 10.78074 
1 1 1   25    0   11 o   24.349   6.0559   23.981   9.1496   24.716   7.9360 -0.7344170 12.11181 
1 1 1   25    0   12 o   17.800   5.0004   16.226   6.3587   19.374   7.7191 -3.148163 10.00089 
1 1 1   25    0   13 o   17.681   5.3540   17.181   6.4394   18.181   8.5555 -1.000202 10.70805 
1 1 1   25    0   14 o   15.760   5.0387   18.206   7.8890   13.314   6.2705 4.892429 10.07748 
1 1 1   25    1    0 f   12.247   3.8533   9.9991   4.7405   14.494   6.0761 -4.495091 7.706575 
1 1 1   25    1    1 o   14.500   4.2589   14.341   5.8240   14.660   6.2157 -0.3189802 8.517832 
1 1 1   25    1    2 f   24.865   4.4198   27.342   5.6617   22.387   6.7884 4.955166 8.839536 
1 1 1   25    1    3 o   20.123   4.7098   21.984   6.4672   18.263   6.8487 3.720900 9.419624 
1 1 1   25    1    4 o   30.009   4.3213   27.830   5.8682   32.187   6.3450 -4.356150 8.642647 
1 1 1   25    1    5 o   13.713   4.3388   13.184   5.9088   14.243   6.3552 -1.059181 8.677672 
1 1 1   25    1    6 o   33.527   4.2950   33.140   5.4544   33.914   6.6359 -0.7731018 8.589907 
1 1 1   25    1    7 o   40.910   3.6310   42.563   4.0428   39.256   6.0327 3.307327 7.262053 
1 1 1   25    1    8 o   42.278   4.1606   38.539   5.5930   46.017   6.1611 -7.478096 8.321117 
1 1 1   25    1    9 o   40.724   6.9547   40.139   8.6416   41.309   10.899 -1.170246 13.90947 
1 1 1   25    1   10 o   18.371   5.5276   18.846   8.1039   17.897   7.5197 0.9491348 11.05523 
1 1 1   25    1   11 o   24.390   5.9436   25.698   8.4718   23.082   8.3385 2.615953 11.88711 
1 1 1   25    1   12 o   16.465   4.5331   18.933   6.4332   13.998   6.3881 4.935384 9.066132 
1 1 1   25    1   13 o   12.986   4.1715   12.446   5.4788   13.526   6.2918 -1.080132 8.342911 
1 1 1   25    1   14 o   15.735   5.0594   15.077   7.0052   16.393   7.3020 -1.316376 10.11884 
1 1 1   25    1   15 o   17.655   5.4127   20.930   8.4764   14.380   6.7334 6.549728 10.82539 
1 1 1   25    1   16 o   17.945   5.1832   16.872   6.6967   19.019   7.9130 -2.146940 10.36635 
1 1 1   25    2    0 o   16.165   4.3833   16.609   5.9076   15.721   6.4772 0.8879461 8.766597 
1 1 1   25    2    1 o   26.456   4.1555   31.959   4.5716   20.953   6.9407 11.00638 8.311020 
1 1 1   25    2    2 o   39.121   3.1138   38.597   4.0911   39.645   4.6952 -1.047333 6.227552 
1 1 1   25    2    3 o   21.026   4.6922   22.856   6.3042   19.196   6.9516 3.660305 9.384462 
1 1 1   25    2    4 o   29.106   4.4975   24.517   6.4096   33.696   6.3107 -9.178633 8.994926 
1 1 1   25    2    5 o   18.769   4.9393   20.107   6.7565   17.431   7.2066 2.676489 9.878556 
1 1 1   25    2    6 o   60.676   3.5054   58.169   4.5713   63.184   5.3156 -5.014580 7.010850 
1 1 1   25    2    7 o   22.583   5.1442   23.511   7.0264   21.654   7.5155 1.856764 10.28847 
1 1 1   25    2    8 o   26.720   5.1514   29.341   6.5846   24.099   7.9240 5.242365 10.30274 
1 1 1   25    2    9 o   32.043   4.4071   45.718   4.4981   18.368   7.5801 27.34994 8.814268 
1 1 1   25    2   10 o   20.117   5.4732   19.758   7.8313   20.477   7.6482 -0.7185173 10.94643 
1 1 1   25    2   11 f   28.094   5.7033   23.420   8.2990   32.767   7.8254 -9.346487 11.40659 
1 1 1   25    2   12 o   41.123   5.2343   42.882   7.0994   39.365   7.6935 3.517429 10.46864 
1 1 1   25    2   13 o   21.905   5.0022   23.034   6.3278   20.776   7.7489 2.257425 10.00432 
1 1 1   25    2   14 o   14.981   4.8276   14.647   6.8708   15.315   6.7835 -0.6677017 9.655183 
1 1 1   25    2   15 o   15.940   5.0998   16.618   7.4965   15.261   6.9161 1.357050 10.19954 
1 1 1   25    2   16 o   15.090   4.6398   13.386   5.8983   16.795   7.1638 -3.409562 9.279605 
1 1 1   25    2   17 o   18.103   5.5650   17.993   7.9544   18.213   7.7849 -0.2207127 11.13000 
1 1 1   25    3    0 o   41.967   3.0324   42.894   3.6907   41.039   4.8126 1.855099 6.064856 
1 1 1   25    3    1 o   17.899   4.3090   20.379   5.9903   15.419   6.1956 4.960271 8.617934 
1 1 1   25    3    2 o   21.774   4.4666   25.445   5.7616   18.103   6.8267 7.341599 8.933109 
1 1 1   25    3    3 o   54.546   3.3010   51.034   3.9205   58.058   5.3118 -7.024033 6.601972 
1 1 1   25    3    4 o   36.318   3.8630   39.341   4.5382   33.295   6.2528 6.045715 7.726070 
1 1 1   25    3    5 o   41.565   3.4233   39.044   4.7968   44.086   4.8853 -5.041935 6.846572 
1 1 1   25    3    6 o   21.015   4.1691   24.607   4.6111   17.423   6.9471 7.183296 8.338151 
1 1 1   25    3    7 o   19.157   4.8693   20.923   6.8040   17.392   6.9675 3.531044 9.738579 
1 1 1   25    3    8 o   25.322   5.1984   23.871   6.8448   26.772   7.8257 -2.900816 10.39677 
1 1 1   25    3    9 o   16.723   4.8083   18.198   6.8946   15.247   6.7040 2.951241 9.616603 
1 1 1   25    3   10 o   27.694   5.1217   24.576   7.1367   30.811   7.3480 -6.235052 10.24333 
1 1 1   25    3   11 o   27.115   5.8523   28.117   8.2578   26.113   8.2949 2.003954 11.70452 
1 1 1   25    3   12 o   30.227   5.5123   35.583   7.8153   24.872   7.7759 10.71037 11.02469 
1 1 1   25    3   13 f   24.965   4.9220   22.134   6.3649   27.797   7.5095 -5.663431 9.843993 
1 1 1   25    3   14 o   13.163   4.1738   13.088   5.7132   13.237   6.0861 -0.1481915 8.347503 
1 1 1   25    3   15 o   19.485   5.6475   18.048   7.9880   20.922   7.9857 -2.874556 11.29509 
1 1 1   25    3   16 o   15.803   4.6745   11.097   5.2753   20.509   7.7186 -9.412329 9.349087 
1 1 1   25    3   17 o   16.767   5.3306   19.593   8.5510   13.942   6.3673 5.651253 10.66125 
1 1 1   25    3   18 o   18.282   5.8915   16.078   7.5748   20.487   9.0256 -4.408474 11.78304 
1 1 1   25    4    0 o   40.263   2.9757   35.621   4.0377   44.905   4.3723 -9.284836 5.951495 
1 1 1   25    4    1 o   33.851   3.3193   36.039   4.1119   31.662   5.2119 4.377148 6.638605 
1 1 1   25    4    2 o   15.496   4.3758   13.970   5.7946   17.023   6.5583 -3.052795 8.751511 
1 1 1   25    4    3 o   33.003   3.7817   32.031   5.0541   33.975   5.6267 -1.944725 7.563308 
1 1 1   25    4    4 o   63.698   3.3188   61.113   4.9599   66.282   4.4111 -5.169651 6.637623 
1 1 1   25    4    5 o   35.198   3.9434   37.627   4.4075   32.769   6.5404 4.857746 7.886899 
1 1 1   25    4    6 o   38.834   3.6088   37.368   4.5548   40.301   5.5990 -2.933189 7.217640 
1 1 1   25    4    7 o   45.644   3.4339   45.719   4.3242   45.569   5.3354 0.1501961 6.867700 
1 1 1   25    4    8 o   50.050   3.2964   55.106   3.5064   44.994   5.5831 10.11180 6.592875 
1 1 1   25    4    9 o   29.516   4.4526   30.268   4.9945   28.763   7.3728 1.504478 8.905259 
1 1 1   25    4   10 o   32.625   4.0262   33.887   4.6637   31.363   6.5645 2.523588 8.052500 
1 1 1   25    4   11 o   40.257   3.5427   38.318   4.6424   42.195   5.3525 -3.877483 7.085315 
1 1 1   25    4   12 o   25.834   5.8200   26.301   8.7055   25.368   7.7269 0.9326210 11.64010 
1 1 1   25    4   13 o   21.691   5.7636   21.326   8.6143   22.056   7.6596 -0.7298851 11.52721 
1 1 1   25    4   14 o   26.978   4.9290   26.555   6.4644   27.400   7.4426 -0.8451366 9.858016 
1 1 1   25    4   15 o   19.295   5.3706   17.000   7.7561   21.591   7.4307 -4.591021 10.74120 
1 1 1   25    4   16 o   26.807   4.8557   31.719   5.9463   21.894   7.6779 9.825584 9.711308 
1 1 1   25    4   17 o   20.685   5.8812   21.615   9.0035   19.754   7.5691 1.861258 11.76238 
1 1 1   25    4   18 f   19.721   5.4086   17.424   6.9253   22.017   8.3098 -4.592894 10.81728 
1 1 1   25    4   19 o   18.691   5.0294   21.524   7.1853   15.858   7.0392 5.665699 10.05877 
1 1 1   25    5    0 o   45.461   2.9685   48.318   3.7354   42.605   4.6147 5.713047 5.937056 
1 1 1   25    5    1 o   19.392   4.2936   18.778   6.0701   20.005   6.0741 -1.227549 8.587222 
1 1 1   25    5    2 o   36.240   3.3071   33.134   4.9604   39.346   4.3752 -6.212696 6.614262 
1 1 1   25    5    3 o   20.019   4.4504   20.626   6.4148   19.413   6.1705 1.213327 8.900871 
1 1 1   25    5    4 o   18.739   4.5237   19.831   6.2766   17.647   6.5161 2.184734 9.047390 
1 1 1   25    5    5 o   24.057   4.1322   30.581   5.0032   17.533   6.5778 13.04811 8.264347 
1 1 1   25    5    6 o   46.145   3.5410   54.579   3.7404   37.710   6.0137 16.86983 7.082060 
1 1 1   25    5    7 o   82.915   3.7871   82.647   4.5366   83.184   6.0654 -0.5375671 7.574289 
1 1 1   25    5    8 o   46.978   3.4312   46.203   4.8130   47.754   4.8915 -1.551567 6.862382 
1 1 1   25    5    9 o   53.197   3.4572   54.710   4.6483   51.683   5.1188 3.026733 6.914351 
1 1 1   25    5   10 o   51.124   3.4344   50.260   5.5507   51.988   4.0460 -1.727776 6.868837 
1 1 1   25    5   11 o   55.592   3.5838   57.940   4.0871   53.244   5.8882 4.696602 7.167678 
1 1 1   25    5   12 o   27.708   4.5838   31.511   5.0735   23.905   7.6357 7.606720 9.167562 
1 1 1   25    5   13 o   60.481   4.5730   60.412   7.5131   60.551   5.2158 -0.1394691 9.146068 
1 1 1   25    5   14 o   58.291   3.2471   62.387   3.9090   54.194   5.1861 8.192940 6.494297 
1 1 1   25    5   15 o   27.956   6.7501   25.678   9.2728   30.234   9.8117 -4.556305 13.50021 
1 1 1   25    5   16 o   28.144   5.1230   30.273   6.4075   26.015   7.9953 4.258471 10.24604 
1 1 1   25    5   17 o   28.276   6.3083   31.891   9.8330   24.660   7.9050 7.230738 12.61655 
1 1 1   25    5   18 o   12.531   4.1550   11.188   5.3377   13.873   6.3691 -2.685122 8.310029 
1 1 1   25    5   19 o   13.704   4.4289   14.447   6.4133   12.962   6.1097 1.484987 8.857706 
1 1 1   25    6    0 o   22.846   3.8186   23.338   5.4002   22.355   5.4003 0.9822311 7.637107 
1 1 1   25    6    1 o   24.487   3.9864   21.715   6.0329   27.260   5.2126 -5.545685 7.972878 
1 1 1   25    6    2 o   18.239   3.8248   15.173   4.8429   21.305   5.9214 -6.132090 7.649630 
1 1 1   25    6    3 o   46.688   2.7341   45.400   3.7832   47.976   3.9481 -2.575520 5.468160 
1 1 1   25    6    4 o   13.584   3.8950   9.8826   4.4580   17.286   6.3884 -7.403657 7.790031 
1 1 1   25    6    5 o   40.428   3.0908   41.351   4.0612   39.505   4.6603 1.846439 6.181573 
1 1 1   25    6    6 o   57.456   3.4316   63.139   4.8664   51.773   4.8396 11.36621 6.863264 
1 1 1   25    6    7 o   68.014   3.1992   70.911   4.6976   65.116   4.3443 5.794205 6.398483 
1 1 1   25    6    8 f   43.923   3.1684   43.981   3.7450   43.864   5.1117 0.1170998 6.336735 
1 1 1   25    6    9 o   49.653   3.0360   49.567   3.8507   49.739   4.6950 -0.1723480 6.072083 
1 1 1   25    6   10 o   13.511   4.2233   13.252   5.7438   13.771   6.1930 -0.5190926 8.446611 
1 1 1   25    6   11 o   20.344   5.2336   22.395   7.6849   18.293   7.1068 4.101177 10.46726 
1 1 1   25    6   12 o   19.559   5.2744   22.017   7.8036   17.101   7.0981 4.916502 10.54885 
1 1 1   25    6   13 o   27.870   4.4447   31.716   5.0660   24.025   7.3045 7.691216 8.889311 
1 1 1   25    6   14 o   65.496   4.8615   62.645   8.2477   68.346   5.1490 -5.701447 9.723042 
1 1 1   25    6   15 o   50.257   3.3228   51.396   4.0229   49.119   5.2896 2.276878 6.645629 
1 1 1   25    6   16 o   34.663   5.8683   33.302   9.4960   36.025   6.8972 -2.722698 11.73654 
1 1 1   25    6   17 o   13.675   4.4044   11.083   5.3050   16.266   7.0321 -5.183362 8.808722 
1 1 1   25    6   18 o   23.771   5.0029   28.698   6.2613   18.845   7.8047 9.852190 10.00582 
1 1 1   25    6   19 o   14.757   4.6928   13.286   6.0411   16.229   7.1828 -2.943407 9.385537 
1 1 1   25    6   20 o   17.916   5.6873   18.198   8.3774   17.634   7.6943 0.5643024 11.37467 
1 1 1   25    7    0 o   14.322   3.9537   14.058   5.5122   14.586   5.6695 -0.5275517 7.907486 
1 1 1   25    7    1 o   27.749   3.5150   22.639   5.5913   32.858   4.2611 -10.21829 7.029926 
1 1 1   25    7    2 o   31.190   3.0685   28.839   4.3866   33.540   4.2918 -4.700544 6.136924 
1 1 1   25    7    3 o   32.128   3.3023   34.106   4.3014   30.151   5.0119 3.955301 6.604683 
1 1 1   25    7    4 o   41.317   2.9064   42.233   3.9315   40.401   4.2816 1.832069 5.812810 
1 1 1   25    7    5 o   23.552   4.6369   24.435   6.3644   22.668   6.7453 1.767220 9.273863 
1 1 1   25    7    6 o   17.059   4.3764   14.213   5.3251   19.906   6.9467 -5.693417 8.752886 
1 1 1   25    7    7 o   19.272   4.9931   17.806   6.9275   20.737   7.1925 -2.931055 9.986115 
1 1 1   25    7    8 o   46.139   3.4056   43.309   5.1601   48.970   4.4458 -5.660946 6.811135 
1 1 1   25    7    9 o   14.135   4.4817   13.786   6.2575   14.484   6.4175 -0.6981668 8.963314 
1 1 1   25    7   10 o   23.103   5.0027   16.854   7.0940   29.352   7.0558 -12.49758 10.00550 
1 1 1   25    7   11 o   43.405   3.5687   41.109   4.5414   45.700   5.5063 -4.591610 7.137475 
1 1 1   25    7   12 o   49.275   3.7571   41.480   4.9555   57.070   5.6486 -15.59000 7.514239 
1 1 1   25    7   13 o   16.764   5.0311   18.265   7.5340   15.262   6.6698 3.002652 10.06214 
1 1 1   25    7   14 o   23.580   5.1387   25.515   6.4068   21.646   8.0360 3.868431 10.27740 
1 1 1   25    7   15 o   25.608   4.6216   16.604   6.6614   34.613   6.4079 -18.00866 9.243196 
1 1 1   25    7   16 o   25.356   6.2348   27.340   9.6524   23.372   7.8945 3.967621 12.46962 
1 1 1   25    7   17 o   24.870   5.5238   22.426   7.1212   27.314   8.4461 -4.887800 11.04751 
1 1 1   25    7   18 o   14.878   4.7160   13.110   6.0477   16.647   7.2380 -3.537339 9.432035 
1 1 1   25    7   19 f   20.023   6.0595   20.979   9.0936   19.066   8.0110 1.912741 12.11892 
1 1 1   25    7   20 o   17.306   5.8828   16.576   7.8739   18.036   8.7424 -1.459953 11.76555 
1 1 1   25    7   21 o   17.540   5.5784   16.499   7.8931   18.581   7.8850 -2.082991 11.15680 
1 1 1   25    8    0 o   49.163   2.7877   48.792   4.0089   49.534   3.8749 -0.7427444 5.575449 
1 1 1   25    8    1 o   53.948   2.6322   52.139   3.6398   55.756   3.8033 -3.616806 5.264343 
1 1 1   25    8    2 o   14.831   3.9392   12.461   5.2989   17.201   5.8302 -4.740227 7.878388 
1 1 1   25    8    3 o   26.662   3.8199   24.476   5.5276   28.848   5.2739 -4.372049 7.639884 
1 1 1   25    8    4 o   17.079   4.4050   16.094   6.3054   18.063   6.1530 -1.969688 8.810076 
1 1 1   25    8    5 o   15.527   4.3008   12.066   5.5877   18.988   6.5395 -6.921267 8.601615 
1 1 1   25    8    6 o   43.410   3.1312   42.965   4.7780   43.855   4.0484 -0.8904228 6.262459 
1 1 1   25    8    7 o   27.867   3.9174   29.782   4.5529   25.952   6.3763 3.830652 7.834891 
1 1 1   25    8    8 o   27.992   3.9790   18.917   5.7932   37.066   5.4561 -18.14935 7.957985 
1 1 1   25    8    9 o   19.707   4.5887   18.726   5.8647   20.687   7.0589 -1.961267 9.177327 
1 1 1   25    8   10 o   26.864   4.5912   28.709   5.4875   25.018   7.3623 3.691183 9.182394 
1 1 1   25    8   11 o   21.293   5.0827   25.989   7.5997   16.598   6.7511 9.391579 10.16532 
1 1 1   25    8   12 o   45.822   3.3957   42.216   4.5816   49.427   5.0130 -7.211567 6.791302 
1 1 1   25    8   13 o   54.669   3.6861   47.214   4.8865   62.124   5.5201 -14.90973 7.372258 
1 1 1   25    8   14 o   47.412   3.5975   46.155   4.2994   48.669   5.7692 -2.513897 7.195031 
1 1 1   25    8   15 o   13.716   4.4007   12.503   5.6776   14.928   6.7253 -2.424965 8.801382 
1 1 1   25    8   16 o   56.906   3.3216   57.125   4.3575   56.688   5.0145 0.4376640 6.643269 
1 1 1   25    8   17 o   53.500   4.2235   66.877   4.4388   40.123   7.1867 26.75402 8.447010 
1 1 1   25    8   18 o   29.088   6.5622   32.126   10.203   26.051   8.2550 6.074747 13.12440 
1 1 1   25    8   19 o   22.254   6.2920   21.545   9.2791   22.963   8.5003 -1.418043 12.58399 
1 1 1   25    8   20 o   17.038   5.0543   15.751   6.6218   18.325   7.6377 -2.573437 10.10853 
1 1 1   25    8   21 o   16.714   5.0893   13.340   6.1118   20.087   8.1394 -6.746923 10.17855 
1 1 1   25    9    0 o   26.000   3.0887   26.471   3.6428   25.528   4.9891 0.9427319 6.177475 
1 1 1   25    9    1 o   65.710   3.1654   68.851   4.4065   62.569   4.5455 6.282429 6.330829 
1 1 1   25    9    2 o   35.267   3.0369   37.607   3.8107   32.928   4.7297 4.679287 6.073778 
1 1 1   25    9    3 o   16.774   3.8001   16.238   4.6677   17.310   5.9980 -1.072075 7.600239 
1 1 1   25    9    4 o   38.368   3.1584   37.630   4.5503   39.106   4.3813 -1.476665 6.316723 
1 1 1   25    9    5 o   60.473   3.2841   59.252   4.9363   61.694   4.3328 -2.442066 6.568154 
1 1 1   25    9    6 o   68.878   3.7222   70.205   5.3986   67.551   5.1259 2.653564 7.444452 
1 1 1   25    9    7 o   12.315   3.8526   10.391   4.7376   14.239   6.0767 -3.848513 7.705240 
1 1 1   25    9    8 o   23.241   4.3952   17.284   5.9252   29.197   6.4933 -11.91312 8.790429 
1 1 1   25    9    9 o   14.404   4.3385   12.969   5.5609   15.839   6.6608 -2.870561 8.676939 
1 1 1   25    9   10 o   61.561   3.6558   61.025   5.4266   62.098   4.9003 -1.072266 7.311687 
1 1 1   25    9   11 f   42.650   3.3951   43.941   4.1535   41.358   5.3717 2.582268 6.790133 
1 1 1   25    9   12 o   24.489   5.0284   23.390   6.7221   25.588   7.4801 -2.197931 10.05682 
1 1 1   25    9   13 o   27.927   4.5865   32.732   5.1123   23.121   7.6162 9.611443 9.172901 
1 1 1   25    9   14 o   21.920   5.2479   20.762   7.0555   23.079   7.7706 -2.317638 10.49579 
1 1 1   25    9   15 o   17.260   4.8109   20.029   6.9893   14.491   6.6127 5.538439 9.621711 
1 1 1   25    9   16 o   21.406   6.0751   20.270   6.9406   22.542   9.9727 -2.271734 12.15018 
1 1 1   25    9   17 o   45.879   5.7729   46.388   9.9504   45.370   5.8560 1.018547 11.54572 
1 1 1   25    9   18 o   24.207   4.3031   11.049   5.2939   37.365   6.7854 -26.31631 8.606214 
1 1 1   25    9   19 o   34.227   4.6999   21.093   7.3191   47.361   5.8980 -26.26879 9.399744 
1 1 1   25    9   20 o   23.746   5.7709   22.822   7.6782   24.670   8.6173 -1.848049 11.54181 
1 1 1   25    9   21 o   17.221   5.0187   13.315   6.1458   21.126   7.9358 -7.811152 10.03734 
1 1 1   25    9   22 o   13.451   4.4643   13.558   6.2339   13.344   6.3920 0.2139034 8.928578 
1 1 1   25   10    0 o   15.553   3.7758   16.113   5.1260   14.993   5.5454 1.120630 7.551621 
1 1 1   25   10    1 f   27.737   3.4774   23.638   5.3340   31.835   4.4629 -8.197193 6.954751 
1 1 1   25   10    2 o   27.645   2.7883   25.255   3.3055   30.034   4.4913 -4.779308 5.576548 
1 1 1   25   10    3 o   41.275   2.6647   38.403   3.6425   44.147   3.8903 -5.743977 5.329418 
1 1 1   25   10    4 o   35.885   2.7183   33.191   3.3995   38.579   4.2426 -5.387974 5.436618 
1 1 1   25   10    5 o   68.288   3.6518   65.212   5.8031   71.364   4.4346 -6.151070 7.303509 
1 1 1   25   10    6 o   44.562   2.8269   33.428   4.1767   55.696   3.8106 -22.26805 5.653800 
1 1 1   25   10    7 o   39.537   3.0783   34.161   4.3444   44.913   4.3624 -10.75194 6.156662 
1 1 1   25   10    8 o   16.532   4.4231   14.646   5.6107   18.417   6.8394 -3.770581 8.846278 
1 1 1   25   10    9 o   21.925   4.5148   16.270   6.1591   27.581   6.6028 -11.31087 9.029506 
1 1 1   25   10   10 o   37.598   4.4070   31.915   7.2129   43.281   5.0656 -11.36615 8.813974 
1 1 1   25   10   11 o   16.725   4.6995   15.603   6.1161   17.846   7.1369 -2.243297 9.399065 
1 1 1   25   10   12 f   24.455   5.5720   22.703   8.0046   26.207   7.7534 -3.503677 11.14400 
1 1 1   25   10   13 f   40.902   3.8717   39.691   4.8939   42.114   6.0009 -2.423584 7.743419 
1 1 1   25   10   14 o   45.206   3.8765   48.587   4.3928   41.825   6.3885 6.762726 7.753005 
1 1 1   25   10   15 o   21.796   5.8712   20.221   8.7708   23.371   7.8076 -3.149321 11.74249 
1 1 1   25   10   16 o   39.122   4.4396   20.462   7.2785   57.781   5.0857 -37.31926 8.879228 
1 1 1   25   10   17 o   38.447   4.7077   32.679   6.7070   44.216   6.6081 -11.53732 9.415451 
1 1 1   25   10   18 o   25.939   5.6843   26.480   7.2860   25.399   8.7270 1.080917 11.36861 
1 1 1   25   10   19 o   20.874   5.5561   18.237   7.0464   23.510   8.5925 -5.272533 11.11226 
1 1 1   25   10   20 o   17.609   5.3436   17.019   7.0322   18.199   8.0475 -1.179232 10.68712 
1 1 1   25   10   21 o   14.115   4.6492   12.561   5.8545   15.669   7.2239 -3.107996 9.298383 
1 1 1   25   10   22 o   16.776   5.1067   17.002   7.0652   16.551   7.3755 0.4508476 10.21344 
1 1 1   25   11    0 o   38.412   1.9059   36.673   3.0376   40.150   2.3026 -3.477039 3.811719 
1 1 1   25   11    1 o   32.286   3.0794   33.243   4.1543   31.328   4.5467 1.915009 6.158794 
1 1 1   25   11    2 o   30.875   3.2834   31.486   4.5453   30.264   4.7394 1.221619 6.566758 
1 1 1   25   11    3 o   39.651   3.2227   34.101   4.7846   45.201   4.3185 -11.10023 6.445347 
1 1 1   25   11    4 o   60.803   3.4151   59.130   4.7344   62.475   4.9232 -3.345703 6.830225 
1 1 1   25   11    5 o   12.081   3.6388   13.146   5.2378   11.016   5.0525 2.129430 7.277532 
1 1 1   25   11    6 o   28.332   3.6215   26.406   4.4001   30.258   5.7533 -3.851746 7.243023 
1 1 1   25   11    7 o   40.801   2.9907   36.866   3.9899   44.736   4.4562 -7.870033 5.981376 
1 1 1   25   11    8 o   16.353   4.4182   12.712   5.5416   19.993   6.8827 -7.281161 8.836347 
1 1 1   25   11    9 o   49.820   3.5613   45.884   5.5071   53.756   4.5171 -7.871910 7.122650 
1 1 1   25   11   10 o   58.514   3.2113   63.859   3.7487   53.169   5.2150 10.69055 6.422536 
1 1 1   25   11   11 o   27.086   4.5234   20.106   6.2723   34.066   6.5193 -13.96003 9.046771 
1 1 1   25   11   12 o   16.477   4.6910   16.719   6.4050   16.236   6.8555 0.4829826 9.382017 
1 1 1   25   11   13 f   39.229   4.7027   43.919   6.0676   34.539   7.1864 9.379665 9.405303 
1 1 1   25   11   14 o   14.701   4.5769   13.426   6.0167   15.977   6.8986 -2.550402 9.153813 
1 1 1   25   11   15 o   22.660   5.3997   21.941   7.1196   23.379   8.1202 -1.438471 10.79937 
1 1 1   25   11   16 o   26.066   5.4858   25.310   7.1238   26.823   8.3443 -1.513407 10.97160 
1 1 1   25   11   17 o   21.813   4.8862   27.620   6.7662   16.006   7.0511 11.61388 9.772364 
1 1 1   25   11   18 o   19.061   5.1788   21.377   7.2970   16.746   7.3507 4.630386 10.35753 
1 1 1   25   11   19 o   19.472   5.5274   18.609   7.5229   20.336   8.1003 -1.727276 11.05484 
1 1 1   25   11   20 o   20.455   5.6253   20.127   7.4247   20.782   8.4529 -0.6545067 11.25067 
1 1 1   25   11   21 o   13.610   4.5269   12.879   6.0419   14.341   6.7428 -1.461356 9.053757 
1 1 1   25   11   22 o   24.100   5.8707   20.163   7.6866   28.038   8.8758 -7.875370 11.74149 
1 1 1   25   11   23 o   15.842   5.0518   13.193   6.1779   18.491   7.9948 -5.297178 10.10369 
1 1 1   25   12    0 o   36.659   1.8573   33.239   3.0327   40.078   2.1451 -6.839355 3.714658 
1 1 1   25   12    1 o   23.577   2.9745   23.425   3.7466   23.730   4.6209 -0.3049431 5.948909 
1 1 1   25   12    2 o   29.865   3.2885   27.639   5.2532   32.091   3.9572 -4.451452 6.576907 
1 1 1   25   12    3 o   54.270   3.0478   51.608   3.9526   56.932   4.6404 -5.324402 6.095604 
1 1 1   25   12    4 o   44.289   2.8600   37.994   3.7935   50.584   4.2810 -12.58997 5.719963 
1 1 1   25   12    5 o   12.348   3.7616   10.630   4.7259   14.066   5.8537 -3.436349 7.523295 
1 1 1   25   12    6 o   36.142   2.9979   37.116   3.6629   35.169   4.7470 1.947437 5.995879 
1 1 1   25   12    7 o   22.224   4.2529   17.613   5.6094   26.834   6.3939 -9.220551 8.505701 
1 1 1   25   12    8 o   13.381   4.0361   12.509   5.2728   14.254   6.1121 -1.744720 8.072159 
1 1 1   25   12    9 o   16.664   4.8206   17.237   7.0786   16.092   6.5456 1.144997 9.641122 
1 1 1   25   12   10 o   21.174   4.5731   23.575   5.9586   18.774   6.9390 4.800964 9.146288 
1 1 1   25   12   11 f   23.806   4.0498   12.588   5.6159   35.024   5.8367 -22.43645 8.099692 
1 1 1   25   12   12 o   20.609   4.8410   17.354   6.4633   23.865   7.2089 -6.511789 9.682060 
1 1 1   25   12   13 o   15.946   4.6557   13.476   5.9139   18.416   7.1923 -4.939950 9.311489 
1 1 1   25   12   14 o   31.662   4.7872   30.654   6.1239   32.670   7.3598 -2.015974 9.574357 
1 1 1   25   12   15 o   27.777   4.2576   13.061   5.9499   42.492   6.0916 -29.43142 8.515229 
1 1 1   25   12   16 o   23.631   4.8673   13.199   5.9809   34.063   7.6805 -20.86426 9.734573 
1 1 1   25   12   17 o   12.933   4.2913   12.108   5.6713   13.758   6.4418 -1.650364 8.582592 
1 1 1   25   12   18 o   28.982   4.7989   16.884   7.0352   41.079   6.5287 -24.19481 9.597760 
1 1 1   25   12   19 o   20.443   5.5004   16.519   6.8426   24.367   8.6137 -7.848101 11.00071 
1 1 1   25   12   20 o   20.062   4.9825   12.379   5.7959   27.746   8.1060 -15.36657 9.964904 
1 1 1   25   12   21 o   22.761   5.7699   24.486   7.7738   21.036   8.5285 3.449310 11.53978 
1 1 1   25   12   22 o   17.841   5.3568   15.367   6.7896   20.314   8.2876 -4.947497 10.71368 
1 1 1   25   12   23 o   15.278   4.9821   13.647   6.3517   16.910   7.6774 -3.262674 9.964234 
1 1 1   25   13    0 o   48.360   3.3157   44.244   5.5692   52.476   3.5999 -8.232468 6.631366 
1 1 1   25   13    1 o   52.193   2.9576   48.638   4.2274   55.748   4.1375 -7.110615 5.915219 
1 1 1   25   13    2 o   37.122   2.8004   39.066   4.1688   35.179   3.7402 3.887001 5.600737 
1 1 1   25   13    3 o   16.410   3.6824   17.082   4.5803   15.738   5.7673 1.343585 7.364871 
1 1 1   25   13    4 o   18.993   4.4929   21.522   6.8372   16.465   5.8306 5.056368 8.985751 
1 1 1   25   13    5 o   31.456   3.4619   18.369   5.7359   44.543   3.8780 -26.17410 6.923845 
1 1 1   25   13    6 o   19.558   3.6472   11.252   4.8005   27.865   5.4921 -16.61329 7.294422 
1 1 1   25   13    7 o   19.387   4.2127   19.318   5.3710   19.457   6.4914 -0.1388321 8.425312 
1 1 1   25   13    8 o   23.115   4.0967   25.886   4.6923   20.344   6.7166 5.542875 8.193331 
1 1 1   25   13    9 o   16.692   4.3622   11.831   5.2350   21.553   6.9792 -9.722205 8.724332 
1 1 1   25   13   10 f   46.105   3.4638   48.215   3.7611   43.996   5.8176 4.219074 6.927553 
1 1 1   25   13   11 o   33.461   4.1056   29.017   5.9296   37.906   5.6800 -8.889080 8.211118 
1 1 1   25   13   12 o   17.399   4.7822   12.237   5.5857   22.561   7.7640 -10.32309 9.564485 
1 1 1   25   13   13 o   31.253   4.7661   25.860   6.7207   36.647   6.7598 -10.78767 9.532150 
1 1 1   25   13   14 o   67.931   3.4561   63.209   4.7223   72.654   5.0475 -9.445454 6.912166 
1 1 1   25   13   15 o   34.030   4.7317   38.799   5.1079   29.261   7.9666 9.537605 9.463491 
1 1 1   25   13   16 o   31.903   5.0678   33.181   6.3007   30.626   7.9392 2.555063 10.13554 
1 1 1   25   13   17 o   40.614   4.2167   40.584   5.7008   40.645   6.2148 -0.6146240E-01 8.433407 
1 1 1   25   13   18 o   40.764   4.2779   38.876   5.7052   42.652   6.3759 -3.775330 8.555799 
1 1 1   25   13   19 o   32.418   5.2564   25.642   7.5544   39.194   7.3110 -13.55194 10.51281 
1 1 1   25   13   20 o   15.393   4.9100   13.307   6.0795   17.479   7.7118 -4.171727 9.819980 
1 1 1   25   13   21 o   23.602   5.5691   16.651   7.0779   30.553   8.6002 -13.90241 11.13821 
1 1 1   25   13   22 o   19.387   5.6104   18.267   7.2643   20.507   8.5520 -2.240526 11.22082 
1 1 1   25   13   23 o   19.963   5.4520   23.628   8.1381   16.299   7.2574 7.329277 10.90408 
1 1 1   25   14    0 o   14.647   4.0990   19.115   6.8519   10.179   4.5010 8.935526 8.197988 
1 1 1   25   14    1 o   13.264   3.7973   15.093   5.8161   11.434   4.8839 3.658340 7.594695 
1 1 1   25   14    2 o   21.752   4.3050   19.407   6.4613   24.097   5.6906 -4.689831 8.609945 
1 1 1   25   14    3 o   48.481   2.6588   45.891   3.6606   51.070   3.8571 -5.178223 5.317632 
1 1 1   25   14    4 o   19.855   3.6884   22.839   4.5308   16.872   5.8214 5.966530 7.376781 
1 1 1   25   14    5 o   30.110   2.9015   27.841   3.7972   32.378   4.3880 -4.536711 5.802911 
1 1 1   25   14    6 o   44.080   2.6899   43.769   3.3191   44.391   4.2338 -0.6227150 5.379756 
1 1 1   25   14    7 o   23.549   3.6683   15.836   5.4207   31.262   4.9438 -15.42603 7.336555 
1 1 1   25   14    8 o   12.286   3.8292   10.789   4.8350   13.782   5.9390 -2.992989 7.658313 
1 1 1   25   14    9 o   52.108   3.5498   32.253   5.3416   71.963   4.6767 -39.71072 7.099592 
1 1 1   25   14   10 o   30.233   4.1651   26.946   5.4751   33.520   6.2782 -6.574598 8.330167 
1 1 1   25   14   11 o   17.953   4.6788   15.813   5.9869   20.092   7.1917 -4.278228 9.357542 
1 1 1   25   14   12 o   32.830   4.8697   26.737   7.7715   38.922   5.8704 -12.18523 9.739493 
1 1 1   25   14   13 o   14.140   4.3655   14.497   6.0053   13.782   6.3377 0.7152319 8.730963 
1 1 1   25   14   14 o   25.780   3.9951   12.257   5.5775   39.302   5.7214 -27.04460 7.990168 
1 1 1   25   14   15 o   16.363   4.8785   12.878   5.7498   19.847   7.8827 -6.968554 9.756939 
1 1 1   25   14   16 f   22.818   5.3025   15.437   6.4754   30.199   8.3986 -14.76160 10.60508 
1 1 1   25   14   17 f   17.029   5.0973   12.830   5.8841   21.228   8.3251 -8.398090 10.19458 
1 1 1   25   14   18 o   22.758   5.3589   20.652   7.0037   24.863   8.1129 -4.210793 10.71778 
1 1 1   25   14   19 o   49.222   3.8916   50.743   4.6890   47.702   6.2122 3.040382 7.783206 
1 1 1   25   14   20 o   31.126   5.1402   31.346   6.5940   30.907   7.8870 0.4386635 10.28035 
1 1 1   25   14   21 o   15.954   4.9632   13.964   6.3288   17.943   7.6472 -3.978860 9.926351 
1 1 1   25   14   22 o   19.571   5.6709   17.860   7.2036   21.281   8.7604 -3.421076 11.34184 
1 1 1   25   14   23 o   20.162   5.3548   22.720   7.2840   17.605   7.8511 5.115105 10.70963 
1 1 1   25   15    0 o   36.843   2.1792   36.515   2.9000   37.171   3.2535 -0.6561089 4.358333 
1 1 1   25   15    1 o   15.010   3.3887   16.279   4.6242   13.742   4.9548 2.537158 6.777363 
1 1 1   25   15    2 o   21.322   3.2861   19.317   4.5578   23.327   4.7348 -4.009352 6.572104 
1 1 1   25   15    3 o   12.884   3.5850   9.8686   4.4200   15.899   5.6456 -6.030294 7.170005 
1 1 1   25   15    4 o   28.437   3.1411   23.864   4.6908   33.010   4.1787 -9.145685 6.282117 
1 1 1   25   15    5 o   57.328   3.2724   47.674   4.1431   66.982   5.0665 -19.30783 6.544840 
1 1 1   25   15    6 o   21.800   3.7547   14.076   5.2881   29.524   5.3315 -15.44726 7.509302 
1 1 1   25   15    7 o   22.627   4.0339   21.157   5.4432   24.096   5.9548 -2.938805 8.067699 
1 1 1   25   15    8 o   22.585   3.6896   13.556   5.4109   31.615   5.0174 -18.05955 7.379161 
1 1 1   25   15    9 o   25.261   3.9619   18.843   6.0301   31.679   5.1404 -12.83577 7.923728 
1 1 1   25   15   10 o   20.976   4.5016   21.206   6.0832   20.747   6.6371 0.4591198 9.003106 
1 1 1   25   15   11 o   33.751   3.3728   33.330   4.5944   34.172   4.9391 -0.8414841 6.745636 
1 1 1   25   15   12 o   38.840   3.6459   38.956   4.4749   38.724   5.7572 0.2318764 7.291750 
1 1 1   25   15   13 o   60.097   3.2634   58.248   4.0666   61.945   5.1052 -3.697372 6.526854 
1 1 1   25   15   14 o   16.280   4.8707   15.602   6.4968   16.957   7.2585 -1.354846 9.741302 
1 1 1   25   15   15 f   31.432   4.6492   30.378   6.3911   32.486   6.7539 -2.107183 9.298432 
1 1 1   25   15   16 o   19.756   5.3170   17.612   6.8826   21.900   8.1064 -4.288277 10.63409 
1 1 1   25   15   17 o   53.276   3.6555   46.441   4.9515   60.112   5.3789 -13.67057 7.310947 
1 1 1   25   15   18 o   37.350   4.6552   21.076   7.6204   53.625   5.3489 -32.54925 9.310325 
1 1 1   25   15   19 o   15.109   4.7662   14.969   6.5538   15.249   6.9220 -0.2806406 9.532348 
1 1 1   25   15   20 o   25.355   5.5715   26.571   7.3116   24.139   8.4088 2.431787 11.14308 
1 1 1   25   15   21 o   17.762   5.7713   15.470   6.6458   20.054   9.4375 -4.583545 11.54268 
1 1 1   25   15   22 o   18.434   5.3703   16.710   7.0321   20.158   8.1185 -3.448191 10.74058 
1 1 1   25   15   23 o   32.434   5.7566   37.570   6.8955   27.298   9.2197 10.27155 11.51311 
1 1 1   25   16    0 o   28.276   2.4819   27.903   3.5647   28.649   3.4541 -0.7464409 4.963710 
1 1 1   25   16    1 o   26.371   2.9795   18.160   5.0988   34.582   3.0840 -16.42125 5.958915 
1 1 1   25   16    2 o   49.632   2.5558   50.413   3.1644   48.850   4.0143 1.563213 5.111519 
1 1 1   25   16    3 o   12.143   3.5424   10.944   4.6325   13.342   5.3604 -2.397648 7.084777 
1 1 1   25   16    4 o   37.659   2.8141   36.903   3.8122   38.415   4.1406 -1.512356 5.628249 
1 1 1   25   16    5 o   37.432   3.4856   19.858   5.9974   55.007   3.5535 -35.14881 6.971140 
1 1 1   25   16    6 o   55.054   2.7180   50.907   3.7657   59.201   3.9204 -8.293995 5.436000 
1 1 1   25   16    7 o   33.400   4.0636   29.701   6.7779   37.100   4.4845 -7.398882 8.127186 
1 1 1   25   16    8 o   33.273   3.5302   20.876   5.7934   45.670   4.0355 -24.79328 7.060387 
1 1 1   25   16    9 o   38.662   3.1528   36.682   4.0730   40.642   4.8136 -3.959747 6.305530 
1 1 1   25   16   10 o   36.133   3.1905   33.597   4.5341   38.670   4.4897 -5.072842 6.380904 
1 1 1   25   16   11 o   39.977   3.5150   44.276   4.3103   35.677   5.5536 8.598686 7.029989 
1 1 1   25   16   12 o   14.832   4.4006   15.614   6.3279   14.051   6.1171 1.562446 8.801173 
1 1 1   25   16   13 o   21.368   4.8459   18.283   6.7254   24.452   6.9787 -6.169113 9.691896 
1 1 1   25   16   14 o   16.010   4.5901   14.498   6.1264   17.522   6.8368 -3.024149 9.180106 
1 1 1   25   16   15 o   27.502   4.2312   15.819   6.6299   39.185   5.2590 -23.36584 8.462451 
1 1 1   25   16   16 o   32.072   6.2714   20.109   7.2499   44.034   10.235 -23.92532 12.54272 
1 1 1   25   16   17 o   38.824   4.2526   37.251   5.5816   40.397   6.4175 -3.146614 8.505258 
1 1 1   25   16   18 o   36.200   4.9236   39.150   5.7738   33.249   7.9770 5.901291 9.847293 
1 1 1   25   16   19 o   14.996   4.7955   13.074   6.0501   16.918   7.4420 -3.843861 9.590984 
1 1 1   25   16   20 o   19.477   5.5115   16.541   6.9324   22.412   8.5702 -5.870783 11.02297 
1 1 1   25   16   21 o   13.699   4.5440   11.803   5.6764   15.596   7.0973 -3.792928 9.088067 
1 1 1   25   16   22 o   22.564   5.9128   19.915   7.5030   25.212   9.1405 -5.297621 11.82557 
1 1 1   25   16   23 o   22.838   6.6696   23.340   9.8235   22.337   9.0239 1.003269 13.33912 
1 1 1   25   17    0 f   11.198   3.2075   11.292   4.6105   11.104   4.4604 0.1876612 6.414985 
1 1 1   25   17    1 o   14.520   3.9963   16.513   6.2414   12.527   4.9928 3.985756 7.992674 
1 1 1   25   17    2 o   14.324   3.9932   13.943   5.9191   14.706   5.3616 -0.7629480 7.986380 
1 1 1   25   17    3 o   13.446   3.7254   12.939   5.2987   13.954   5.2382 -1.015184 7.450805 
1 1 1   25   17    4 o   16.637   3.7691   12.088   5.2718   21.186   5.3883 -9.098097 7.538267 
1 1 1   25   17    5 o   24.613   4.2187   25.224   5.4245   24.002   6.4625 1.222416 8.437352 
1 1 1   25   17    6 o   24.162   3.1871   11.328   5.1149   36.996   3.8037 -25.66806 6.374146 
1 1 1   25   17    7 f   19.569   4.4589   16.341   6.1980   22.796   6.4119 -6.455139 8.917846 
1 1 1   25   17    8 o   31.278   3.7109   30.800   5.5306   31.755   4.9493 -0.9554100 7.421772 
1 1 1   25   17    9 o   16.027   4.4757   15.396   6.1287   16.657   6.5244 -1.261777 8.951463 
1 1 1   25   17   10 o   35.240   3.6557   35.670   5.1405   34.811   5.1992 0.8593597 7.311423 
1 1 1   25   17   11 o   14.528   4.4140   13.968   6.1210   15.088   6.3613 -1.120604 8.827936 
1 1 1   25   17   12 o   18.661   4.7881   20.147   6.9558   17.175   6.5818 2.971693 9.576133 
1 1 1   25   17   13 o   23.843   4.5075   16.058   6.4798   31.629   6.2676 -15.57171 9.014982 
1 1 1   25   17   14 o   27.141   4.8431   19.640   7.2232   34.642   6.4535 -15.00204 9.686231 
1 1 1   25   17   15 o   25.157   5.0181   27.543   7.0925   22.772   7.1008 4.770504 10.03615 
1 1 1   25   17   16 o   42.933   3.8434   43.226   5.8537   42.640   4.9821 0.5853081 7.686846 
1 1 1   25   17   17 o   15.711   4.7526   16.067   6.8655   15.355   6.5736 0.7125416 9.505130 
1 1 1   25   17   18 o   18.450   5.6681   19.692   9.0900   17.208   6.7736 2.484316 11.33618 
1 1 1   25   17   19 o   28.668   5.4223   30.626   7.6656   26.710   7.6710 3.916107 10.84459 
1 1 1   25   17   20 o   18.585   5.1453   18.320   7.5679   18.851   6.9731 -0.5305481 10.29059 
1 1 1   25   17   21 o   16.044   4.8389   15.535   6.7372   16.552   6.9476 -1.016880 9.677732 
1 1 1   25   17   22 o   14.554   4.5871   13.983   6.3462   15.126   6.6250 -1.142938 9.174172 
1 1 1   25   17   23 o   20.612   5.3260   13.762   6.4422   27.461   8.4831 -13.69947 10.65203 
1 1 1   25   18    0 o   10.195   2.9764   10.274   4.2525   10.117   4.1656 0.1568956 5.952813 
1 1 1   25   18    1 o   46.707   2.8246   42.064   3.5816   51.349   4.3686 -9.284496 5.649135 
1 1 1   25   18    2 o   29.708   3.3816   18.420   5.9223   40.995   3.2662 -22.57495 6.763275 
1 1 1   25   18    3 f   47.679   2.7339   49.486   3.8506   45.872   3.8820 3.613762 5.467774 
1 1 1   25   18    4 o   16.604   3.8557   12.312   5.3877   20.896   5.5171 -8.583684 7.711399 
1 1 1   25   18    5 o   25.270   3.7154   24.745   5.6144   25.795   4.8677 -1.050407 7.430734 
1 1 1   25   18    6 o   26.272   3.8671   24.578   5.7583   27.966   5.1635 -3.388441 7.734296 
1 1 1   25   18    7 o   15.565   4.2587   16.100   6.0668   15.030   5.9783 1.070094 8.517416 
1 1 1   25   18    8 o   23.999   4.5486   23.992   6.4763   24.005   6.3889 -0.1306343E-01 9.097285 
1 1 1   25   18    9 o   15.621   4.3427   17.099   6.3713   14.143   5.9029 2.955328 8.685472 
1 1 1   25   18   10 o   18.394   4.5572   19.812   6.4571   16.976   6.4326 2.836409 9.114406 
1 1 1   25   18   11 o   26.011   4.3636   17.486   6.7004   34.535   5.5919 -17.04867 8.727202 
1 1 1   25   18   12 o   22.010   4.5301   14.151   6.2232   29.870   6.5847 -15.71904 9.060195 
1 1 1   25   18   13 o   44.353   3.6916   44.448   4.9906   44.257   5.4413 0.1908417 7.383300 
1 1 1   25   18   14 o   46.236   3.5607   51.972   4.9029   40.500   5.1648 11.47196 7.121369 
1 1 1   25   18   15 o   25.634   4.8681   19.664   7.5287   31.604   6.1735 -11.93984 9.736159 
1 1 1   25   18   16 o   23.853   6.1503   23.198   9.9498   24.508   7.2322 -1.310377 12.30054 
1 1 1   25   18   17 o   15.413   4.6506   14.412   6.5465   16.415   6.6073 -2.003666 9.301229 
1 1 1   25   18   18 f   22.731   4.8503   15.544   6.8325   29.918   6.8863 -14.37378 9.700670 
1 1 1   25   18   19 o   18.424   5.0870   19.108   7.5388   17.740   6.8320 1.368382 10.17395 
1 1 1   25   18   20 o   15.220   4.7060   18.021   7.3961   12.420   5.8210 5.600718 9.412000 
1 1 1   25   18   21 o   14.992   4.6606   16.387   7.0484   13.598   6.0994 2.789069 9.321120 
1 1 1   25   18   22 o   22.934   5.6846   22.754   8.3896   23.114   7.6729 -0.3599281 11.36925 
1 1 1   25   18   23 o   15.534   4.8331   18.370   7.6152   12.698   5.9536 5.671591 9.666296 
1 1 1   25   19    0 o   12.662   3.3823   12.195   4.8619   13.129   4.7032 -0.9336672 6.764500 
1 1 1   25   19    1 o   38.967   2.7469   43.714   4.3398   34.221   3.3687 9.492935 5.493782 
1 1 1   25   19    2 o   17.706   3.3206   13.126   5.1973   22.286   4.1344 -9.159813 6.641172 
1 1 1   25   19    3 o   48.352   2.5375   49.760   3.3763   46.944   3.7890 2.816742 5.075061 
1 1 1   25   19    4 o   15.572   3.7313   17.588   5.2429   13.556   5.3107 4.032657 7.462668 
1 1 1   25   19    5 o   52.400   3.0943   55.278   4.5200   49.522   4.2272 5.755848 6.188630 
1 1 1   25   19    6 o   15.101   4.3506   16.205   6.6862   13.998   5.5682 2.206373 8.701200 
1 1 1   25   19    7 o   39.122   2.9240   38.616   3.9958   39.628   4.2699 -1.012905 5.847966 
1 1 1   25   19    8 o   28.258   4.1273   26.851   6.0704   29.665   5.5936 -2.814308 8.254552 
1 1 1   25   19    9 o   36.655   3.6078   34.858   4.9231   38.451   5.2753 -3.592468 7.215657 
1 1 1   25   19   10 o   25.076   4.3645   18.035   6.4212   32.117   5.9131 -14.08178 8.729038 
1 1 1   25   19   11 o   19.668   4.3961   12.699   5.7007   26.637   6.6937 -13.93760 8.792253 
1 1 1   25   19   12 o   37.269   3.8963   40.963   4.8589   33.575   6.0922 7.388313 7.792549 
1 1 1   25   19   13 o   19.941   4.8857   23.723   7.2390   16.159   6.5633 7.564392 9.771385 
1 1 1   25   19   14 o   18.376   4.8440   11.853   5.6157   24.899   7.8943 -13.04658 9.687963 
1 1 1   25   19   15 o   14.986   4.6441   16.948   7.0776   13.024   6.0147 3.923824 9.288099 
1 1 1   25   19   16 o   17.867   5.1573   18.051   7.4201   17.683   7.1646 0.3675880 10.31452 
1 1 1   25   19   17 o   18.965   5.9194   22.609   9.9042   15.321   6.4856 7.288040 11.83879 
1 1 1   25   19   18 o   17.595   5.0603   19.100   7.6904   16.091   6.5792 3.008677 10.12068 
1 1 1   25   19   19 o   16.418   4.8423   14.535   6.7159   18.301   6.9778 -3.765218 9.684690 
1 1 1   25   19   20 o   23.591   5.3415   26.314   7.9997   20.867   7.0805 5.447159 10.68310 
1 1 1   25   19   21 o   13.584   4.4529   14.183   6.6428   12.985   5.9318 1.197915 8.905769 
1 1 1   25   19   22 o   17.344   5.1549   17.387   7.4031   17.300   7.1754 0.8671379E-01 10.30980 
1 1 1   25   19   23 o   20.199   5.4485   17.027   7.5018   23.371   7.9036 -6.343456 10.89698 
1 1 1   25   20    0 o   28.511   2.5618   30.627   3.7852   26.395   3.4529 4.231955 5.123514 
1 1 1   25   20    1 o   11.971   3.3503   11.912   4.7800   12.031   4.6957 -0.1187563 6.700602 
1 1 1   25   20    2 o   11.142   3.2146   11.559   4.7031   10.724   4.3835 0.8349619 6.429163 
1 1 1   25   20    3 o   36.300   2.7095   33.271   4.3074   39.329   3.2881 -6.058079 5.418994 
1 1 1   25   20    4 o   13.909   3.7487   11.697   5.1082   16.122   5.4878 -4.424855 7.497325 
1 1 1   25   20    5 o   20.714   3.4664   12.542   5.1205   28.885   4.6740 -16.34284 6.932900 
1 1 1   25   20    6 o   13.892   3.9228   11.687   5.1706   16.097   5.9007 -4.410770 7.845542 
1 1 1   25   20    7 f   13.488   3.8520   11.150   5.0708   15.827   5.8000 -4.676471 7.704079 
1 1 1   25   20    8 o   22.107   4.2664   22.535   6.3571   21.679   5.6918 0.8565102 8.532822 
1 1 1   25   20    9 o   22.501   4.3085   25.154   5.9348   19.849   6.2476 5.305098 8.617085 
1 1 1   25   20   10 o   15.999   4.3848   12.748   5.7746   19.251   6.6001 -6.503098 8.769642 
1 1 1   25   20   11 o   23.977   4.5905   25.826   6.2028   22.128   6.7687 3.697739 9.180962 
1 1 1   25   20   12 o   18.260   4.6128   14.155   6.1058   22.365   6.9159 -8.209395 9.225537 
1 1 1   25   20   13 o   14.268   4.4135   14.103   6.1205   14.433   6.3603 -0.3307552 8.826924 
1 1 1   25   20   14 o   14.759   4.5203   14.245   6.2530   15.273   6.5295 -1.028092 9.040689 
1 1 1   25   20   15 o   17.705   4.8340   13.889   6.2291   21.520   7.3939 -7.630774 9.668093 
1 1 1   25   20   16 o   24.400   4.6891   32.022   6.6225   16.778   6.6403 15.24371 9.378213 
1 1 1   25   20   17 o   18.828   5.2274   20.350   7.7787   17.306   6.9855 3.044390 10.45486 
1 1 1   25   20   18 o   16.542   4.9089   19.527   7.6786   13.557   6.1178 5.969449 9.817742 
1 1 1   25   20   19 o   17.177   5.1320   16.815   7.2454   17.539   7.2699 -0.7234917 10.26391 
1 1 1   25   20   20 o   26.854   5.4231   29.673   7.9288   24.035   7.4010 5.637722 10.84617 
1 1 1   25   20   21 o   14.798   4.6319   16.075   7.0606   13.522   5.9972 2.552947 9.263818 
1 1 1   25   20   22 o   17.591   5.2430   18.711   7.8728   16.471   6.9265 2.239464 10.48607 
1 1 1   25   20   23 o   15.126   5.0656   13.534   6.3937   16.719   7.8589 -3.185051 10.13118 
1 1 1   25   21    0 o   17.152   3.1703   14.738   4.6287   19.566   4.3335 -4.828560 6.340682 
1 1 1   25   21    1 f   12.622   3.2967   10.119   4.3078   15.125   4.9915 -5.005795 6.593321 
1 1 1   25   21    2 o   14.885   3.5784   12.405   4.8017   17.365   5.3070 -4.959771 7.156842 
1 1 1   25   21    3 o   8.9255   2.9149   9.5001   4.3454   8.3509   3.8864 1.149142 5.829794 
1 1 1   25   21    4 o   13.934   4.1534   16.769   6.8561   11.100   4.6900 5.669047 8.306765 
1 1 1   25   21    5 o   16.716   4.0040   15.095   5.5233   18.338   5.7985 -3.243483 8.008088 
1 1 1   25   21    6 o   37.700   3.4386   27.969   5.7606   47.430   3.7564 -19.46122 6.877138 
1 1 1   25   21    7 o   37.447   3.8165   16.982   6.5025   57.913   3.9974 -40.93171 7.632916 
1 1 1   25   21    8 o   15.070   4.2111   16.033   6.1502   14.107   5.7540 1.925664 8.422210 
1 1 1   25   21    9 o   14.968   4.3058   15.294   6.2261   14.643   5.9494 0.6511583 8.611601 
1 1 1   25   21   10 o   11.896   3.9933   12.825   6.0479   10.967   5.2161 1.858423 7.986566 
1 1 1   25   21   11 o   14.110   4.2631   13.819   6.0087   14.401   6.0490 -0.5817137 8.526145 
1 1 1   25   21   12 o   15.738   4.5037   13.739   5.9440   17.736   6.7676 -3.997486 9.007306 
1 1 1   25   21   13 o   13.377   4.2020   14.926   6.3339   11.828   5.5236 3.098202 8.404037 
1 1 1   25   21   14 o   19.447   5.0382   17.819   6.9967   21.076   7.2512 -3.257030 10.07640 
1 1 1   25   21   15 o   14.807   4.5435   15.513   6.6059   14.101   6.2400 1.411628 9.087084 
1 1 1   25   21   16 o   18.525   5.1549   17.784   7.2789   19.266   7.3013 -1.481794 10.30976 
1 1 1   25   21   17 o   25.552   5.1492   21.911   7.8402   29.193   6.6776 -7.282757 10.29848 
1 1 1   25   21   18 o   18.586   5.9042   21.627   9.6003   15.544   6.8753 6.083028 11.80831 
1 1 1   25   21   19 o   18.284   5.1426   20.461   7.8378   16.107   6.6599 4.353596 10.28523 
1 1 1   25   21   20 o   28.168   5.4469   28.263   7.6527   28.073   7.7532 0.1904240 10.89381 
1 1 1   25   21   21 o   18.847   5.2495   18.628   7.6046   19.066   7.2388 -0.4382496 10.49908 
1 1 1   25   21   22 o   17.297   5.2434   18.808   7.9436   15.787   6.8463 3.021393 10.48676 
1 1 1   25   22    0 o   15.087   3.9725   12.430   4.8008   17.744   6.3306 -5.314061 7.945069 
1 1 1   25   22    1 o   20.385   3.6216   21.473   5.3107   19.297   4.9255 2.176006 7.243214 
1 1 1   25   22    2 o   17.084   3.5714   19.577   4.8871   14.591   5.2094 4.986642 7.142896 
1 1 1   25   22    3 o   28.938   2.7136   28.726   3.8588   29.150   3.8163 -0.4247646 5.427226 
1 1 1   25   22    4 o   12.126   3.4397   10.762   4.6962   13.490   5.0272 -2.727381 6.879457 
1 1 1   25   22    5 o   24.984   3.5953   27.185   5.1763   22.783   4.9910 4.402605 7.190523 
1 1 1   25   22    6 o   17.014   4.0421   11.104   5.0121   22.923   6.3428 -11.81902 8.084105 
1 1 1   25   22    7 f   15.110   4.6106   17.107   7.3226   13.112   5.6046 3.994572 9.221269 
1 1 1   25   22    8 o   27.454   4.0922   22.657   6.3847   32.250   5.1207 -9.592924 8.184494 
1 1 1   25   22    9 o   16.169   4.3423   15.423   6.0182   16.915   6.2613 -1.492212 8.684603 
1 1 1   25   22   10 o   44.782   3.3277   36.407   5.0565   53.156   4.3274 -16.74911 6.655388 
1 1 1   25   22   11 o   20.998   4.3664   15.096   6.2011   26.901   6.1487 -11.80568 8.732759 
1 1 1   25   22   12 o   24.282   4.8385   26.056   6.6371   22.508   7.0423 3.548208 9.677038 
1 1 1   25   22   13 o   20.973   5.4111   19.243   7.6744   22.704   7.6303 -3.461489 10.82215 
1 1 1   25   22   14 o   18.482   4.8865   20.931   7.1784   16.033   6.6320 4.898083 9.773081 
1 1 1   25   22   15 o   24.635   5.0106   27.232   6.8787   22.037   7.2876 5.195276 10.02124 
1 1 1   25   22   16 o   14.973   4.6316   14.371   6.4607   15.575   6.6384 -1.203758 9.263272 
1 1 1   25   22   17 o   25.206   5.3720   27.155   7.7537   23.258   7.4372 3.896841 10.74399 
1 1 1   25   22   18 o   18.917   5.0210   16.369   7.1645   21.465   7.0366 -5.096588 10.04210 
1 1 1   25   22   19 o   16.604   4.8599   15.910   6.8681   17.297   6.8778 -1.386518 9.719871 
1 1 1   25   22   20 o   14.181   4.5909   14.282   6.5938   14.081   6.3897 0.2013416 9.181856 
1 1 1   25   22   21 o   18.429   5.3170   18.542   7.6752   18.317   7.3602 0.2253895 10.63396 
1 1 1   25   22   22 o   25.332   5.7268   22.720   8.3644   27.944   7.8245 -5.223753 11.45364 
1 1 1   25   23    0 o   30.331   3.3751   30.331   3.3751  ?   ?       ?      ? 
1 1 1   25   23    1 o   13.485   3.9308   10.885   4.5457   16.084   6.4142 -5.198330 7.861661 
1 1 1   25   23    2 o   22.579   3.2016   15.046   5.2502   30.112   3.6656 -15.06671 6.403233 
1 1 1   25   23    3 o   18.321   3.4607   16.187   5.2510   20.456   4.5093 -4.268595 6.921430 
1 1 1   25   23    4 o   17.088   3.8519   16.293   5.4868   17.883   5.4076 -1.589979 7.703705 
1 1 1   25   23    5 o   13.027   3.6937   12.003   5.1102   14.050   5.3348 -2.047798 7.387482 
1 1 1   25   23    6 o   14.977   3.7954   11.821   5.2157   18.133   5.5152 -6.311947 7.590868 
1 1 1   25   23    7 o   14.186   4.0195   15.898   6.0294   12.473   5.3170 3.425397 8.038914 
1 1 1   25   23    8 o   17.564   4.3102   12.693   5.4853   22.435   6.6499 -9.741460 8.620311 
1 1 1   25   23    9 o   14.835   4.2845   14.512   5.8772   15.157   6.2358 -0.6449623 8.568985 
1 1 1   25   23   10 o   15.840   4.4305   15.003   6.0387   16.678   6.4848 -1.674581 8.861094 
1 1 1   25   23   11 o   16.998   4.7216   16.753   6.5273   17.243   6.8240 -0.4900379 9.443132 
1 1 1   25   23   12 o   28.828   4.6595   30.734   5.9997   26.922   7.1307 3.811802 9.318933 
1 1 1   25   23   13 o   16.158   4.5715   17.086   6.5004   15.230   6.4296 1.856258 9.143029 
1 1 1   25   23   14 o   19.245   5.0635   18.565   6.8076   19.925   7.4975 -1.359158 10.12694 
1 1 1   25   23   15 o   14.183   4.3708   14.950   6.3590   13.415   5.9983 1.535824 8.741672 
1 1 1   25   23   16 o   15.056   4.6138   16.666   6.9079   13.446   6.1179 3.220611 9.227578 
1 1 1   25   23   17 o   22.051   5.1986   25.945   7.4755   18.156   7.2263 7.788918 10.39725 
1 1 1   25   23   18 o   16.232   4.8593   14.089   6.5270   18.375   7.2006 -4.285866 9.718593 
1 1 1   25   23   19 o   15.035   4.6861   17.541   7.3413   12.528   5.8261 5.012873 9.372209 
1 1 1   25   23   20 o   19.025   5.2280   20.957   7.6603   17.094   7.1167 3.862053 10.45601 
1 1 1   25   23   21 o   18.346   5.6261   18.984   7.5999   17.708   8.2977 1.276751 11.25212 
1 1 1   25   24    0 o   10.158   4.4385   10.158   4.4385  ?   ?       ?      ? 
1 1 1   25   24    1 o   13.384   3.4976   12.673   4.9223   14.094   4.9702 -1.421287 6.995177 
1 1 1   25   24    2 o   12.561   3.5798   11.728   4.8404   13.393   5.2753 -1.665532 7.159524 
1 1 1   25   24    3 o   22.100   3.4108   22.815   4.7529   21.386   4.8932 1.429878 6.821546 
1 1 1   25   24    4 o   18.891   3.8457   16.684   5.5029   21.099   5.3736 -4.414934 7.691401 
1 1 1   25   24    5 o   18.779   3.9251   18.805   5.5632   18.752   5.5387 0.5335808E-01 7.850250 
1 1 1   25   24    6 o   18.519   3.7598   21.031   5.1784   16.007   5.4524 5.023777 7.519607 
1 1 1   25   24    7 o   12.488   3.5771   12.776   4.9785   12.200   5.1378 0.5761852 7.154164 
1 1 1   25   24    8 f   14.132   4.0454   13.034   5.6665   15.231   5.7752 -2.196093 8.090893 
1 1 1   25   24    9 o   11.915   3.7754   12.936   5.6999   10.894   4.9522 2.041745 7.550704 
1 1 1   25   24   10 o   18.476   4.5858   15.788   6.3468   21.164   6.6209 -5.376257 9.171621 
1 1 1   25   24   11 o   20.894   4.7937   21.223   6.7317   20.565   6.8265 0.6581688 9.587323 
1 1 1   25   24   12 o   12.262   3.9808   12.271   5.5945   12.254   5.6646 0.1663971E-01 7.961535 
1 1 1   25   24   13 o   24.570   4.8710   22.052   6.6032   27.087   7.1627 -5.035526 9.742036 
1 1 1   25   24   14 o   25.045   5.3183   19.894   7.1401   30.195   7.8837 -10.30115 10.63650 
1 1 1   25   24   15 o   18.334   5.2177   13.728   6.0903   22.941   8.4739 -9.212861 10.43546 
1 1 1   25   24   16 o   17.747   5.9109   14.242   6.1269   21.252   10.110 -7.010295 11.82182 
1 1 1   25   24   17 o   17.559   4.9323   16.534   6.8238   18.585   7.1237 -2.050751 9.864665 
1 1 1   25   24   18 o   12.529   4.0971   13.442   6.1122   11.616   5.4576 1.826203 8.194166 
1 1 1   25   24   19 o   20.528   5.0465   16.563   7.0505   24.494   7.2220 -7.930820 10.09291 
1 1 1   25   24   20 o   18.140   5.0653   22.011   7.8809   14.268   6.3656 7.743196 10.13067 
1 1 1   25   25    0 f   15.224   4.8300   15.224   4.8300  ?   ?       ?      ? 
1 1 1   25   25    1 o   18.995   5.3294   18.995   5.3294  ?   ?       ?      ? 
1 1 1   25   25    2 o   18.105   3.7012   16.974   5.2965   19.236   5.1714 -2.262598 7.402400 
1 1 1   25   25    3 o   17.364   3.7353   14.165   5.2664   20.563   5.2985 -6.397745 7.470513 
1 1 1   25   25    4 o   18.107   3.8451   19.613   5.4333   16.600   5.4422 3.013195 7.690104 
1 1 1   25   25    5 o   21.463   3.6566   16.985   5.5305   25.941   4.7851 -8.956257 7.313218 
1 1 1   25   25    6 o   27.307   3.6344   23.260   5.9036   31.354   4.2405 -8.094444 7.268739 
1 1 1   25   25    7 o   12.402   3.3294   15.679   5.0928   9.1249   4.2898 6.554482 6.658764 
1 1 1   25   25    8 o   26.499   3.3827   25.891   4.0167   27.107   5.4441 -1.215799 6.765452 
1 1 1   25   25    9 o   16.517   4.4086   14.842   6.3607   18.192   6.1061 -3.349847 8.817207 
1 1 1   25   25   10 o   24.200   4.4593   26.894   6.3432   21.506   6.2693 5.387766 8.918514 
1 1 1   25   25   11 o   15.944   4.6194   14.668   6.2018   17.221   6.8477 -2.553474 9.238745 
1 1 1   25   25   12 f   13.343   4.2535   13.596   5.9996   13.090   6.0310 0.5060740 8.506948 
1 1 1   25   25   13 o   16.733   4.7886   17.551   6.7913   15.914   6.7530 1.637249 9.577281 
1 1 1   25   25   14 o   25.799   5.9857   31.394   9.1971   20.203   7.6634 11.19045 11.97136 
1 1 1   25   25   15 o   17.597   5.0200   15.006   6.4078   20.187   7.7293 -5.180911 10.04000 
1 1 1   25   25   16 o   14.627   4.5557   14.530   6.3550   14.724   6.5294 -0.1941833 9.111454 
1 1 1   25   25   17 o   18.090   5.0149   19.746   7.4883   16.434   6.6727 3.311831 10.02989 
1 1 1   25   25   18 o   15.031   4.5765   13.663   6.2236   16.399   6.7115 -2.736162 9.153061 
1 1 1   25   25   19 f   14.383   4.5385   14.810   6.5574   13.957   6.2764 0.8529959 9.077037 
1 1 1   25   26    0 o   16.174   5.9991   16.174   5.9991  ?   ?       ?      ? 
1 1 1   25   26    1 o   33.387   3.8798   33.387   3.8798  ?   ?       ?      ? 
1 1 1   25   26    2 o   27.865   4.4578   27.865   4.4578  ?   ?       ?      ? 
1 1 1   25   26    3 o   15.962   4.1170   15.077   6.0040   16.847   5.6348 -1.770047 8.233978 
1 1 1   25   26    4 o   11.975   3.5790   12.574   5.1560   11.376   4.9652 1.198073 7.158069 
1 1 1   25   26    5 o   14.543   3.7930   13.128   5.3162   15.958   5.4116 -2.830346 7.586030 
1 1 1   25   26    6 o   18.095   4.0022   19.423   5.6420   16.767   5.6779 2.656425 8.004407 
1 1 1   25   26    7 o   26.270   3.9636   21.505   6.4006   31.035   4.6769 -9.529882 7.927270 
1 1 1   25   26    8 o   19.532   4.0245   16.122   5.4454   22.942   5.9274 -6.819363 8.049006 
1 1 1   25   26    9 o   29.161   3.0047   33.523   3.4215   24.800   4.9403 8.722729 6.009403 
1 1 1   25   26   10 o   13.385   4.0813   14.057   6.0255   12.713   5.5066 1.343477 8.162655 
1 1 1   25   26   11 o   16.161   4.4040   13.462   6.1209   18.860   6.3338 -5.397423 8.808091 
1 1 1   25   26   12 o   14.374   4.3227   13.269   6.0165   15.478   6.2084 -2.208823 8.645353 
1 1 1   25   26   13 o   23.428   5.8786   25.283   6.8573   21.574   9.5502 3.709675 11.75711 
1 1 1   25   26   14 f   19.194   4.9976   16.650   6.5513   21.738   7.5488 -5.087696 9.995213 
1 1 1   25   26   15 o   12.685   4.1552   12.515   5.7836   12.856   5.9676 -0.3410616 8.310356 
1 1 1   25   26   16 o   16.706   4.9489   15.197   6.4816   18.215   7.4804 -3.017649 9.897860 
1 1 1   25   26   17 o   15.543   4.8939   13.457   6.1395   17.630   7.6229 -4.173322 9.787839 
1 1 1   25   26   18 o   14.966   4.6860   14.301   6.3053   15.631   6.9338 -1.329684 9.372023 
1 1 1   25   27    1 o   24.588   4.9526   24.588   4.9526  ?   ?       ?      ? 
1 1 1   25   27    2 o   14.980   5.7169   14.980   5.7169  ?   ?       ?      ? 
1 1 1   25   27    3 o   16.521   4.1394   15.417   5.8167   17.625   5.8910 -2.207752 8.278743 
1 1 1   25   27    4 o   12.424   3.7275   13.809   5.6362   11.040   4.8795 2.769120 7.454927 
1 1 1   25   27    5 o   22.605   4.7472   23.326   5.4514   21.884   7.7733 1.442101 9.494338 
1 1 1   25   27    6 o   12.289   3.7402   10.611   4.8746   13.967   5.6742 -3.356610 7.480482 
1 1 1   25   27    7 o   13.872   4.4569   10.749   4.9218   16.996   7.4319 -6.247401 8.913857 
1 1 1   25   27    8 o   15.734   3.9649   13.130   5.1528   18.339   6.0274 -5.208265 7.929774 
1 1 1   25   27    9 o   21.984   3.8678   25.176   4.1926   18.791   6.5010 6.384945 7.735650 
1 1 1   25   27   10 o   12.814   3.7749   14.170   5.4938   11.457   5.1786 2.713275 7.549822 
1 1 1   25   27   11 o   16.312   4.0860   15.630   5.5824   16.995   5.9681 -1.364612 8.171953 
1 1 1   25   27   12 o   14.505   4.3889   16.529   6.7701   12.482   5.5870 4.047462 8.777792 
1 1 1   25   27   13 o   16.144   4.4496   12.902   5.9826   19.385   6.5882 -6.483088 8.899204 
1 1 1   25   27   14 o   24.973   4.7278   22.230   7.3480   27.716   5.9512 -5.485586 9.455689 
1 1 1   25   27   15 o   18.072   5.0626   15.394   6.6271   20.751   7.6551 -5.357248 10.12511 
1 1 1   25   27   16 o   16.390   4.8814   14.418   6.3455   18.362   7.4193 -3.944136 9.762785 
1 1 1   25   28    4 o   18.507   4.6501   20.056   6.0023   16.959   7.1039 3.097757 9.300150 
1 1 1   25   28    5 o   19.908   4.1103   24.036   6.0474   15.780   5.5684 8.256136 8.220560 
1 1 1   25   28    6 o   14.246   4.1465   15.435   6.1008   13.057   5.6172 2.378196 8.292951 
1 1 1   25   28    7 o   19.358   4.1876   16.005   6.2107   22.712   5.6188 -6.707640 8.375227 
1 1 1   25   28    8 o   15.401   4.1105   15.382   5.8773   15.420   5.7481 -0.3802681E-01 8.220925 
1 1 1   25   28    9 o   13.192   3.9279   11.161   4.8759   15.224   6.1594 -4.062587 7.855748 
1 1 1   25   28   10 o   12.193   3.8376   12.906   5.5519   11.481   5.2994 1.425467 7.675121 
1 1 1   25   28   11 o   24.250   3.8753   24.387   5.0768   24.113   5.8564 0.2738457 7.750588 
1 1 1   25   28   12 o   24.988   4.2939   25.947   5.8642   24.029   6.2740 1.918655 8.587874 
1 1 1   25   28   13 o   13.931   4.1788   11.465   5.5106   16.397   6.2835 -4.932300 8.357569 
1 1 1   26   -4    0 o   16.204   4.2496   17.639   5.2146   14.768   6.7116 2.870601 8.499248 
1 1 1   26   -4    1 o   22.378   4.9721   29.097   7.2282   15.660   6.8295 13.43714 9.944287 
1 1 1   26   -3    0 o   29.831   4.4965   32.016   5.0692   27.647   7.4281 4.369055 8.992984 
1 1 1   26   -3    1 o   24.172   4.9167   24.341   6.5279   24.003   7.3541 0.3379555 9.833441 
1 1 1   26   -3    2 o   15.394   4.3818   15.013   5.4916   15.776   6.8297 -0.7630749 8.763692 
1 1 1   26   -3    3 o   14.583   4.5774   17.500   7.2147   11.667   5.6357 5.832800 9.154900 
1 1 1   26   -3    4 o   17.832   5.1708   17.319   7.2842   18.346   7.3408 -1.027666 10.34151 
1 1 1   26   -3    5 o   16.840   5.0282   18.161   7.5231   15.518   6.6733 2.643676 10.05634 
1 1 1   26   -2    0 o   27.695   4.5406   24.722   6.1079   30.667   6.7204 -5.945162 9.081301 
1 1 1   26   -2    1 o   24.985   4.7399   19.721   6.4875   30.249   6.9123 -10.52865 9.479881 
1 1 1   26   -2    2 o   16.141   4.5070   18.472   6.5299   13.811   6.2140 4.661695 9.014066 
1 1 1   26   -2    3 o   17.347   4.7955   15.736   6.4033   18.958   7.1404 -3.222416 9.590968 
1 1 1   26   -2    4 o   18.303   4.6112   18.261   5.8336   18.346   7.1428 -0.8452225E-01 9.222313 
1 1 1   26   -2    5 o   25.099   5.5232   30.158   7.8867   20.041   7.7346 10.11718 11.04641 
1 1 1   26   -2    6 o   18.604   5.2947   20.257   8.1016   16.950   6.8189 3.306240 10.58933 
1 1 1   26   -2    7 o   13.080   4.1326   12.406   5.3638   13.754   6.2885 -1.347482 8.265295 
1 1 1   26   -2    8 f   17.293   5.1713   20.636   8.2149   13.950   6.2837 6.685919 10.34260 
1 1 1   26   -1    0 o   48.664   3.4891   49.246   4.3849   48.082   5.4286 1.164276 6.978293 
1 1 1   26   -1    1 o   30.060   4.5281   36.840   4.7889   23.280   7.6864 13.56045 9.056175 
1 1 1   26   -1    2 o   29.376   4.6444   25.735   6.3679   33.017   6.7626 -7.281923 9.288894 
1 1 1   26   -1    3 o   50.116   3.6786   49.942   4.3768   50.291   5.9138 -0.3489113 7.357242 
1 1 1   26   -1    4 o   25.490   4.9411   29.779   6.0205   21.200   7.8366 8.579023 9.882246 
1 1 1   26   -1    5 o   24.664   5.5706   22.507   8.1772   26.821   7.5671 -4.313818 11.14127 
1 1 1   26   -1    6 o   17.386   5.1484   17.336   7.3994   17.437   7.1604 -0.1012173 10.29671 
1 1 1   26   -1    7 o   17.204   4.5120   19.530   6.1748   14.879   6.5806 4.651395 9.024032 
1 1 1   26   -1    8 o   23.211   4.5526   15.165   5.9821   31.258   6.8644 -16.09292 9.105216 
1 1 1   26   -1    9 f   26.474   6.0281   26.251   9.3295   26.697   7.6363 -0.4458427 12.05621 
1 1 1   26   -1   10 o   21.754   5.7396   29.302   9.5369   14.205   6.3891 15.09628 11.47926 
1 1 1   26    0    0 o   18.609   4.6172   15.705   6.0286   21.513   6.9952 -5.807659 9.234501 
1 1 1   26    0    1 o   18.981   4.7831   18.762   6.3252   19.200   7.1766 -0.4380302 9.566119 
1 1 1   26    0    2 o   41.087   3.4999   36.686   4.9239   45.487   4.9752 -8.801113 6.999879 
1 1 1   26    0    3 o   28.072   4.5690   27.555   6.1183   28.589   6.7875 -1.034473 9.138086 
1 1 1   26    0    4 o   14.542   4.4511   15.045   6.2601   14.039   6.3293 1.005840 8.902196 
1 1 1   26    0    5 o   13.365   4.0905   13.893   5.5762   12.837   5.9863 1.056774 8.181078 
1 1 1   26    0    6 o   21.197   6.0305   18.094   7.6959   24.300   9.2866 -6.205763 12.06103 
1 1 1   26    0    7 o   16.546   5.1055   14.815   6.9448   18.276   7.4856 -3.461455 10.21101 
1 1 1   26    0    8 o   13.858   4.3075   13.390   5.5817   14.327   6.5621 -0.9374523 8.614916 
1 1 1   26    0    9 o   13.748   4.3112   13.995   5.8572   13.501   6.3278 0.4939270 8.622498 
1 1 1   26    0   10 o   16.082   4.5391   18.290   6.4606   13.874   6.3775 4.415813 9.078107 
1 1 1   26    0   11 o   12.199   4.0611   10.513   4.9552   13.886   6.4355 -3.372985 8.122142 
1 1 1   26    0   12 f   14.867   4.5040   17.295   6.7050   12.439   6.0157 4.856038 9.008081 
1 1 1   26    1    0 o   27.973   4.2339   30.616   4.7134   25.331   7.0348 5.285452 8.467846 
1 1 1   26    1    1 o   33.520   3.9885   35.663   4.4977   31.377   6.5882 4.286352 7.977072 
1 1 1   26    1    2 o   17.086   4.5696   13.861   5.8395   20.310   7.0303 -6.449252 9.139200 
1 1 1   26    1    3 o   15.007   4.4523   15.287   6.2008   14.728   6.3909 0.5583086 8.904667 
1 1 1   26    1    4 o   19.193   4.9984   20.282   6.7724   18.104   7.3532 2.177984 9.996737 
1 1 1   26    1    5 o   20.081   5.0095   15.348   6.4064   24.813   7.7030 -9.464029 10.01893 
1 1 1   26    1    6 o   15.198   4.6275   16.617   6.7206   13.780   6.3629 2.836898 9.254930 
1 1 1   26    1    7 o   34.233   4.9069   29.407   6.5600   39.058   7.2990 -9.650740 9.813722 
1 1 1   26    1    8 o   42.668   5.6370   45.379   4.2694   39.957   10.434 5.422497 11.27404 
1 1 1   26    1    9 o   15.573   4.6406   14.416   5.8443   16.731   7.2100 -2.315227 9.281133 
1 1 1   26    1   10 o   14.824   4.5454   14.709   5.9848   14.939   6.8429 -0.2296915 9.090798 
1 1 1   26    1   11 o   17.173   4.6616   19.019   6.3611   15.326   6.8160 3.693722 9.323168 
1 1 1   26    1   12 o   17.436   4.8238   17.902   6.2789   16.970   7.3249 0.9321442 9.647680 
1 1 1   26    1   13 o   16.346   5.1407   15.441   7.1175   17.252   7.4194 -1.810933 10.28132 
1 1 1   26    2    0 o   13.915   4.1902   13.402   5.5813   14.427   6.2515 -1.025509 8.380441 
1 1 1   26    2    1 o   13.811   4.1487   14.278   5.7792   13.343   5.9538 0.9349670 8.297385 
1 1 1   26    2    2 o   15.177   4.4791   13.386   5.7511   16.968   6.8683 -3.582100 8.958195 
1 1 1   26    2    3 o   18.042   4.5597   21.216   6.3663   14.869   6.5293 6.346971 9.119338 
1 1 1   26    2    4 f   46.918   3.1747   45.322   4.7329   48.515   4.2325 -3.193050 6.349315 
1 1 1   26    2    5 o   26.982   5.0452   26.944   6.4479   27.019   7.7615 -0.7480240E-01 10.09042 
1 1 1   26    2    6 o   23.825   5.3130   23.674   7.0615   23.975   7.9401 -0.3010597 10.62593 
1 1 1   26    2    7 o   17.707   5.0481   15.408   6.5467   20.005   7.6859 -4.596772 10.09617 
1 1 1   26    2    8 o   17.968   4.6729   19.058   5.8872   16.877   7.2585 2.180759 9.345832 
1 1 1   26    2    9 o   33.094   4.4778   35.170   4.1813   31.018   7.9196 4.151417 8.955615 
1 1 1   26    2   10 o   18.582   5.6129   14.828   5.8019   22.336   9.6103 -7.508107 11.22588 
1 1 1   26    2   11 o   16.093   4.7363   11.454   5.2014   20.732   7.9167 -9.278758 9.472514 
1 1 1   26    2   12 o   14.902   4.5886   13.373   5.7568   16.432   7.1471 -3.059013 9.177251 
1 1 1   26    2   13 o   15.147   4.8720   12.657   6.1647   17.636   7.5460 -4.979095 9.744030 
1 1 1   26    2   14 o   15.801   5.0362   14.877   6.9688   16.724   7.2724 -1.846988 10.07238 
1 1 1   26    3    0 o   26.066   4.0538   25.717   5.0306   26.414   6.3582 -0.6970768 8.107644 
1 1 1   26    3    1 f   19.260   4.5889   19.968   6.0278   18.551   6.9209 1.416365 9.177817 
1 1 1   26    3    2 o   18.067   4.4119   20.893   6.0914   15.242   6.3838 5.650755 8.823747 
1 1 1   26    3    3 o   16.137   4.5998   14.590   6.0544   17.683   6.9267 -3.093398 9.199690 
1 1 1   26    3    4 o   36.577   4.2351   36.336   5.0890   36.818   6.7711 -0.4817810 8.470230 
1 1 1   26    3    5 o   16.912   4.3702   18.768   5.6660   15.056   6.6553 3.711890 8.740464 
1 1 1   26    3    6 o   48.142   3.7716   46.826   5.0512   49.457   5.6023 -2.630760 7.543230 
1 1 1   26    3    7 o   20.919   5.3097   20.293   7.0895   21.545   7.9063 -1.252119 10.61935 
1 1 1   26    3    8 o   15.435   4.5402   14.163   5.7189   16.707   7.0532 -2.544207 9.080360 
1 1 1   26    3    9 o   14.812   4.3400   15.275   5.8453   14.349   6.4169 0.9257269 8.680058 
1 1 1   26    3   10 o   30.244   6.4958   32.637   7.6057   27.851   10.533 4.785927 12.99170 
1 1 1   26    3   11 o   30.758   4.8806   35.465   4.7406   26.052   8.5328 9.413288 9.761255 
1 1 1   26    3   12 o   19.078   5.5364   17.423   6.2417   20.733   9.1461 -3.310003 11.07288 
1 1 1   26    3   13 o   14.676   4.7837   16.259   7.3671   13.093   6.1042 3.166399 9.567388 
1 1 1   26    3   14 o   18.196   5.7197   18.494   7.9485   17.897   8.2267 0.5974350 11.43931 
1 1 1   26    3   15 o   14.815   4.5008   16.000   6.4125   13.630   6.3174 2.369996 9.001668 
1 1 1   26    3   16 o   16.382   5.1591   17.810   7.8798   14.954   6.6614 2.855421 10.31818 
1 1 1   26    4    0 o   36.910   3.6174   40.169   3.5605   33.651   6.2981 6.518078 7.234881 
1 1 1   26    4    1 o   24.953   4.1171   29.215   4.5616   20.691   6.8551 8.523914 8.234135 
1 1 1   26    4    2 o   12.554   3.9696   13.137   5.6643   11.971   5.5629 1.166281 7.939173 
1 1 1   26    4    3 o   20.821   4.8716   20.320   6.3748   21.322   7.3684 -1.001665 9.743287 
1 1 1   26    4    4 o   36.602   3.8696   36.703   4.9513   36.500   5.9480 0.2033653 7.739121 
1 1 1   26    4    5 o   15.819   4.7135   14.797   6.2501   16.841   7.0573 -2.043795 9.427053 
1 1 1   26    4    6 o   17.330   4.8203   14.135   6.1288   20.525   7.4418 -6.390712 9.640687 
1 1 1   26    4    7 o   19.017   4.5988   12.769   5.3464   25.266   7.4840 -12.49710 9.197531 
1 1 1   26    4    8 o   27.454   4.7835   25.489   6.7410   29.419   6.7887 -3.929468 9.567013 
1 1 1   26    4    9 f   19.674   5.0040   18.179   6.9412   21.169   7.2097 -2.989697 10.00797 
1 1 1   26    4   10 o   29.687   5.2711   29.262   8.1018   30.113   6.7453 -0.8515549 10.54221 
1 1 1   26    4   11 o   51.487   4.3859   53.762   6.6586   49.212   5.7102 4.550621 8.771737 
1 1 1   26    4   12 o   31.141   4.3523   42.346   4.2786   19.937   7.5805 22.40906 8.704612 
1 1 1   26    4   13 o   16.122   4.7261   14.866   6.1682   17.378   7.1622 -2.512618 9.452177 
1 1 1   26    4   14 o   16.506   5.1471   16.827   7.6042   16.185   6.9388 0.6415749 10.29423 
1 1 1   26    4   15 o   17.969   5.0966   17.282   6.7195   18.656   7.6649 -1.373470 10.19327 
1 1 1   26    4   16 o   22.326   6.0169   27.235   9.6149   17.417   7.2365 9.817461 12.03386 
1 1 1   26    4   17 o   23.416   5.0792   28.615   6.9146   18.217   7.4419 10.39828 10.15844 
1 1 1   26    5    0 o   24.378   4.3905   28.189   6.2177   20.566   6.2005 7.623756 8.780993 
1 1 1   26    5    1 o   12.834   3.8858   11.215   5.0771   14.454   5.8838 -3.238856 7.771554 
1 1 1   26    5    2 o   14.445   4.2295   14.745   5.8989   14.144   6.0627 0.6009731 8.458902 
1 1 1   26    5    3 o   33.314   3.6751   28.621   5.6705   38.008   4.6765 -9.387161 7.350103 
1 1 1   26    5    4 o   39.514   3.5295   42.633   4.3035   36.395   5.5954 6.238373 7.058958 
1 1 1   26    5    5 o   38.189   3.5207   36.102   4.7875   40.276   5.1635 -4.174015 7.041481 
1 1 1   26    5    6 o   27.890   3.9156   25.110   4.8528   30.669   6.1464 -5.558342 7.831236 
1 1 1   26    5    7 o   14.658   4.4054   14.776   6.2241   14.539   6.2362 0.2367125 8.810761 
1 1 1   26    5    8 o   21.572   4.8606   17.384   6.7312   25.761   7.0136 -8.377295 9.721104 
1 1 1   26    5    9 o   15.491   4.5544   18.417   6.9198   12.566   5.9235 5.850451 9.108886 
1 1 1   26    5   10 f   23.302   4.6869   30.060   6.3473   16.543   6.8979 13.51696 9.373893 
1 1 1   26    5   11 o   30.714   5.6313   35.279   8.0368   26.148   7.8902 9.130690 11.26259 
1 1 1   26    5   12 f   19.633   5.9133   17.891   7.8521   21.376   8.8437 -3.484625 11.82653 
1 1 1   26    5   13 o   21.228   4.9806   22.097   6.5774   20.358   7.4808 1.739313 9.961179 
1 1 1   26    5   14 o   18.731   5.5568   19.701   8.4711   17.761   7.1939 1.940208 11.11358 
1 1 1   26    5   15 o   21.696   5.1686   20.969   6.8741   22.423   7.7206 -1.453629 10.33730 
1 1 1   26    5   16 o   39.257   6.0227   40.932   9.6400   37.582   7.2224 3.350651 12.04544 
1 1 1   26    5   17 o   40.238   4.6253   44.093   4.9819   36.383   7.7945 7.710293 9.250602 
1 1 1   26    6    0 o   17.653   4.6267   18.437   7.0031   16.870   6.0484 1.566771 9.253445 
1 1 1   26    6    1 o   17.651   4.2143   17.139   6.0101   18.163   5.9094 -1.024141 8.428637 
1 1 1   26    6    2 o   14.058   4.1182   13.443   5.6701   14.672   5.9741 -1.228923 8.236439 
1 1 1   26    6    3 o   14.312   4.1974   13.630   5.7537   14.994   6.1129 -1.363339 8.394779 
1 1 1   26    6    4 o   20.627   4.5353   21.877   6.2088   19.376   6.6125 2.501410 9.070554 
1 1 1   26    6    5 o   22.470   4.3974   27.133   5.7718   17.808   6.6360 9.324186 8.794845 
1 1 1   26    6    6 o   19.555   4.6710   18.580   6.6158   20.530   6.5959 -1.950243 9.342064 
1 1 1   26    6    7 o   13.616   4.2139   14.735   6.2219   12.496   5.6849 2.239113 8.427878 
1 1 1   26    6    8 o   16.092   4.1785   19.314   5.9112   12.870   5.9075 6.443667 8.357047 
1 1 1   26    6    9 o   14.752   4.3248   14.930   5.9508   14.574   6.2773 0.3558569 8.649652 
1 1 1   26    6   10 o   13.038   4.1213   13.226   5.7412   12.849   5.9144 0.3771687 8.242682 
1 1 1   26    6   11 o   20.743   4.8592   19.379   6.2604   22.107   7.4334 -2.728445 9.718419 
1 1 1   26    6   12 o   18.512   5.4822   19.967   8.3272   17.058   7.1326 2.908846 10.96431 
1 1 1   26    6   13 f   43.642   3.5715   46.349   4.4737   40.935   5.5685 5.413685 7.142974 
1 1 1   26    6   14 o   23.728   5.0811   25.006   6.4799   22.449   7.8282 2.557367 10.16218 
1 1 1   26    6   15 o   17.748   5.4623   18.056   8.1277   17.440   7.2998 0.6155930 10.92457 
1 1 1   26    6   16 o   14.603   4.5316   11.548   5.4411   17.659   7.2482 -6.110687 9.063155 
1 1 1   26    6   17 o   22.021   4.4496   30.396   6.3115   13.647   6.2737 16.74937 8.899176 
1 1 1   26    6   18 o   17.244   5.4918   19.394   8.5848   15.094   6.8511 4.300247 10.98350 
1 1 1   26    7    0 o   17.076   4.3959   17.706   6.6274   16.445   5.7769 1.260828 8.791742 
1 1 1   26    7    1 o   24.281   4.0596   24.432   5.6182   24.131   5.8615 0.3013401 8.119178 
1 1 1   26    7    2 o   48.768   2.9119   46.605   4.1887   50.930   4.0462 -4.324821 5.823848 
1 1 1   26    7    3 o   26.277   3.9389   28.882   4.7043   23.673   6.3189 5.209898 7.877711 
1 1 1   26    7    4 o   16.638   4.3934   14.613   5.9379   18.664   6.4768 -4.051414 8.786733 
1 1 1   26    7    5 o   36.390   3.3008   38.330   4.2577   34.450   5.0451 3.879528 6.601556 
1 1 1   26    7    6 o   42.584   2.9873   34.498   3.9987   50.669   4.4391 -16.17135 5.974535 
1 1 1   26    7    7 o   53.242   3.4502   50.452   5.0157   56.031   4.7390 -5.579697 6.900421 
1 1 1   26    7    8 o   18.130   5.0039   17.576   7.0049   18.684   7.1475 -1.107506 10.00782 
1 1 1   26    7    9 o   34.477   4.5773   29.404   7.1568   39.549   5.7084 -10.14450 9.154579 
1 1 1   26    7   10 o   19.126   5.0594   15.327   6.7415   22.925   7.5461 -7.598685 10.11886 
1 1 1   26    7   11 o   19.487   4.8734   15.453   6.1965   23.522   7.5235 -8.069007 9.746798 
1 1 1   26    7   12 f   24.496   5.0983   26.041   6.4632   22.951   7.8866 3.089762 10.19660 
1 1 1   26    7   13 o   21.574   5.7940   22.054   8.7570   21.094   7.5892 0.9595680 11.58801 
1 1 1   26    7   14 o   23.451   6.5433   19.852   7.0645   27.050   11.016 -7.197832 13.08669 
1 1 1   26    7   15 o   20.219   5.9039   18.970   8.3342   21.468   8.3644 -2.497517 11.80772 
1 1 1   26    7   16 o   16.971   4.9796   15.873   6.5287   18.070   7.5208 -2.197007 9.959263 
1 1 1   26    7   17 o   26.212   4.5687   34.662   5.3421   17.762   7.4130 16.90006 9.137302 
1 1 1   26    7   18 o   18.173   5.6401   18.396   8.3467   17.950   7.5878 0.4458294 11.28021 
1 1 1   26    7   19 o   14.049   4.5703   12.561   5.8365   15.536   7.0348 -2.975176 9.140691 
1 1 1   26    8    0 o   19.573   4.5706   17.390   7.0218   21.756   5.8527 -4.365442 9.141133 
1 1 1   26    8    1 o   22.397   4.0390   20.969   5.5922   23.826   5.8294 -2.856976 8.077989 
1 1 1   26    8    2 o   16.955   4.1369   14.022   5.5868   19.888   6.1029 -5.865610 8.273889 
1 1 1   26    8    3 o   14.615   4.1065   12.367   5.4035   16.863   6.1852 -4.496053 8.213036 
1 1 1   26    8    4 o   15.679   4.3414   13.458   5.7491   17.900   6.5068 -4.441554 8.682761 
1 1 1   26    8    5 o   49.406   2.9783   47.662   3.9127   51.149   4.4914 -3.487831 5.956676 
1 1 1   26    8    6 f   43.399   3.5320   42.938   5.0398   43.859   4.9498 -0.9208908 7.063970 
1 1 1   26    8    7 o   13.956   4.1678   12.260   5.2196   15.651   6.4990 -3.391158 8.335527 
1 1 1   26    8    8 o   34.937   3.5346   32.417   4.4670   37.457   5.4789 -5.040615 7.069146 
1 1 1   26    8    9 o   40.664   3.6782   47.474   3.7302   33.854   6.3405 13.62042 7.356352 
1 1 1   26    8   10 o   41.296   3.6687   44.031   4.0570   38.562   6.1139 5.468914 7.337487 
1 1 1   26    8   11 o   25.962   5.1813   30.266   7.2738   21.658   7.3807 8.608431 10.36263 
1 1 1   26    8   12 o   15.039   4.7068   11.641   5.6956   18.438   7.4951 -6.797208 9.413630 
1 1 1   26    8   13 o   24.056   5.0560   23.932   6.6239   24.181   7.6405 -0.2494659 10.11206 
1 1 1   26    8   14 f   27.682   6.2600   28.989   9.5451   26.375   8.1020 2.613874 12.52005 
1 1 1   26    8   15 o   14.964   4.5865   12.732   5.7974   17.196   7.1087 -4.464359 9.172933 
1 1 1   26    8   16 o   18.691   5.2127   17.552   6.7700   19.829   7.9283 -2.276997 10.42549 
1 1 1   26    8   17 o   15.908   5.2143   18.441   8.3824   13.375   6.2042 5.066033 10.42865 
1 1 1   26    8   18 o   14.935   4.7192   13.736   6.1758   16.134   7.1374 -2.397535 9.438401 
1 1 1   26    8   19 o   18.027   5.1997   17.304   7.0012   18.750   7.6896 -1.445595 10.39933 
1 1 1   26    8   20 o   14.946   4.8240   13.672   6.2506   16.220   7.3494 -2.547752 9.647989 
1 1 1   26    9    0 o   52.270   3.1353   49.989   4.9246   54.550   3.8819 -4.561256 6.270641 
1 1 1   26    9    1 o   32.128   2.9205   31.698   3.6569   32.559   4.5547 -0.8614178 5.841054 
1 1 1   26    9    2 o   35.876   3.0352   32.508   4.4014   39.244   4.1807 -6.735226 6.070445 
1 1 1   26    9    3 o   50.808   3.1361   51.795   4.4038   49.821   4.4664 1.973824 6.272294 
1 1 1   26    9    4 o   26.428   4.2952   26.824   6.2928   26.031   5.8477 0.7925930 8.590450 
1 1 1   26    9    5 o   20.263   4.2983   19.241   5.1908   21.285   6.8526 -2.043427 8.596667 
1 1 1   26    9    6 o   16.273   4.5412   19.168   6.9050   13.377   5.9000 5.791509 9.082330 
1 1 1   26    9    7 o   17.744   4.8139   18.595   6.9780   16.893   6.6333 1.702291 9.627737 
1 1 1   26    9    8 o   19.984   5.0144   22.577   7.3402   17.390   6.8335 5.186161 10.02872 
1 1 1   26    9    9 o   21.761   5.0620   25.741   7.3173   17.781   6.9964 7.959547 10.12393 
1 1 1   26    9   10 o   33.247   4.7212   27.414   7.6248   39.079   5.5698 -11.66479 9.442451 
1 1 1   26    9   11 o   36.570   3.9186   34.774   4.8846   38.366   6.1288 -3.592388 7.837187 
1 1 1   26    9   12 o   30.471   4.5109   24.069   6.6521   36.872   6.0944 -12.80345 9.021722 
1 1 1   26    9   13 o   26.418   4.9099   27.913   6.3195   24.923   7.5163 2.990471 9.819886 
1 1 1   26    9   14 o   27.434   4.8976   22.831   6.9639   32.038   6.8885 -9.206520 9.795232 
1 1 1   26    9   15 o   29.447   4.7612   34.277   5.2159   24.617   7.9670 9.660221 9.522495 
1 1 1   26    9   16 o   38.983   6.4734   41.435   9.8989   36.530   8.3444 4.904644 12.94672 
1 1 1   26    9   17 o   29.592   4.6541   18.215   6.9729   40.970   6.1660 -22.75558 9.308156 
1 1 1   26    9   18 o   35.562   4.7938   39.336   5.0106   31.787   8.1740 7.548864 9.587564 
1 1 1   26    9   19 o   31.774   5.6194   36.954   6.6161   26.594   9.0851 10.35992 11.23882 
1 1 1   26    9   20 o   20.170   5.1877   24.275   7.3704   16.065   7.3026 8.210100 10.37546 
1 1 1   26   10    0 o   24.552   3.8810   20.837   6.4266   28.267   4.3530 -7.429539 7.762047 
1 1 1   26   10    1 o   76.672   4.1787   74.392   6.3119   78.953   5.4778 -4.561760 8.357412 
1 1 1   26   10    2 o   72.008   4.2346   64.513   6.6165   79.503   5.2866 -14.98977 8.469154 
1 1 1   26   10    3 o   47.396   3.4904   47.145   5.3034   47.647   4.5392 -0.5022392 6.980720 
1 1 1   26   10    4 o   47.497   3.5185   49.011   5.2441   45.984   4.6924 3.026821 7.036946 
1 1 1   26   10    5 o   21.216   4.0189   24.576   4.5324   17.856   6.6379 6.719969 8.037706 
1 1 1   26   10    6 o   17.316   4.2969   16.823   5.5140   17.809   6.5916 -0.9861946 8.593808 
1 1 1   26   10    7 o   18.868   4.9472   17.769   6.9009   19.968   7.0905 -2.199209 9.894338 
1 1 1   26   10    8 o   29.042   4.8344   30.241   6.6934   27.843   6.9774 2.397779 9.668818 
1 1 1   26   10    9 o   50.000   3.7053   54.208   4.9897   45.792   5.4791 8.416260 7.410645 
1 1 1   26   10   10 o   59.073   3.2389   56.678   4.3298   61.469   4.8182 -4.790703 6.477829 
1 1 1   26   10   11 o   23.549   4.8159   16.779   6.3875   30.320   7.2091 -13.54053 9.631763 
1 1 1   26   10   12 o   16.509   4.7534   15.567   6.2370   17.452   7.1750 -1.884988 9.506874 
1 1 1   26   10   13 o   14.119   4.4576   13.654   5.9857   14.584   6.6069 -0.9298859 8.915187 
1 1 1   26   10   14 f   19.302   5.3148   17.635   6.9046   20.970   8.0819 -3.334494 10.62967 
1 1 1   26   10   15 f   45.429   5.4602   46.362   8.9937   44.495   6.1942 1.866760 10.92034 
1 1 1   26   10   16 o   28.127   5.4577   23.162   7.4818   33.092   7.9478 -9.930202 10.91537 
1 1 1   26   10   17 o   25.620   5.2808   17.942   7.0176   33.297   7.8932 -15.35502 10.56170 
1 1 1   26   10   18 o   41.698   4.9734   43.020   5.7656   40.376   8.1053 2.644600 9.946756 
1 1 1   26   10   19 o   15.608   4.9119   16.004   6.8725   15.212   7.0198 0.7923231 9.823891 
1 1 1   26   10   20 o   17.756   5.3522   13.998   6.3559   21.514   8.6132 -7.515729 10.70444 
1 1 1   26   10   21 o   16.461   5.5605   13.318   6.2364   19.604   9.2078 -6.286110 11.12099 
1 1 1   26   11    0 o   24.349   4.1113   24.197   6.4179   24.500   5.1401 -0.3038349 8.222511 
1 1 1   26   11    1 o   53.548   3.8844   49.792   6.1174   57.304   4.7886 -7.512897 7.768767 
1 1 1   26   11    2 o   40.584   3.1486   37.156   4.6772   44.012   4.2166 -6.855766 6.297296 
1 1 1   26   11    3 o   32.437   3.5935   30.066   5.6964   34.808   4.3823 -4.742208 7.187075 
1 1 1   26   11    4 o   21.775   4.6325   22.689   6.6904   20.861   6.4092 1.827658 9.264943 
1 1 1   26   11    5 o   51.726   2.7836   46.023   3.9536   57.430   3.9194 -11.40729 5.567130 
1 1 1   26   11    6 o   46.127   2.8938   44.969   3.8097   47.285   4.3569 -2.316113 5.787570 
1 1 1   26   11    7 o   19.974   5.0252   19.539   7.1599   20.410   7.0531 -0.8708420 10.05040 
1 1 1   26   11    8 o   19.406   4.6141   19.085   6.1997   19.727   6.8353 -0.6414013 9.228120 
1 1 1   26   11    9 o   22.680   4.8251   23.901   6.4776   21.458   7.1532 2.443787 9.650214 
1 1 1   26   11   10 o   41.351   3.6766   38.953   4.6985   43.748   5.6564 -4.794350 7.353281 
1 1 1   26   11   11 o   24.191   5.5716   24.375   7.7819   24.008   7.9759 0.3674927 11.14328 
1 1 1   26   11   12 o   14.057   4.3908   14.081   5.9601   14.033   6.4493 0.4776955E-01 8.781600 
1 1 1   26   11   13 o   20.480   5.2151   20.522   6.8304   20.438   7.8825 0.8409691E-01 10.43017 
1 1 1   26   11   14 f   24.808   4.8894   15.373   6.4935   34.242   7.3115 -18.86876 9.778715 
1 1 1   26   11   15 o   25.026   5.5305   24.198   7.3044   25.854   8.3060 -1.655787 11.06097 
1 1 1   26   11   16 o   60.421   3.6771   57.568   5.0693   63.274   5.3279 -5.705925 7.354179 
1 1 1   26   11   17 o   47.530   4.1756   46.644   5.6581   48.416   6.1423 -1.772926 8.351179 
1 1 1   26   11   18 o   19.428   5.8693   18.593   8.5822   20.263   8.0087 -1.670055 11.73858 
1 1 1   26   11   19 o   22.333   6.5236   22.945   9.8009   21.721   8.6124 1.223633 13.04723 
1 1 1   26   11   20 o   17.323   5.6484   17.633   8.3578   17.013   7.6002 0.6197605 11.29673 
1 1 1   26   11   21 o   20.382   6.5636   21.587   9.5533   19.178   9.0031 2.409246 13.12712 
1 1 1   26   12    0 o   14.483   3.9007   14.607   5.8003   14.358   5.2173 0.2487726 7.801499 
1 1 1   26   12    1 o   11.971   3.7294   14.397   5.9854   9.5447   4.4506 4.852111 7.458780 
1 1 1   26   12    2 o   11.125   3.3601   9.7828   4.1785   12.468   5.2631 -2.685225 6.720109 
1 1 1   26   12    3 o   34.983   2.8425   31.855   3.4658   38.111   4.5064 -6.256081 5.685036 
1 1 1   26   12    4 o   14.483   4.0012   12.162   4.9819   16.804   6.2626 -4.641404 8.002494 
1 1 1   26   12    5 o   22.812   4.3130   18.361   5.7180   27.262   6.4584 -8.900890 8.625950 
1 1 1   26   12    6 o   26.069   4.6519   31.591   6.1738   20.547   6.9603 11.04419 9.303846 
1 1 1   26   12    7 o   21.502   5.0889   23.513   7.4384   19.492   6.9469 4.021704 10.17784 
1 1 1   26   12    8 o   25.651   4.3509   28.908   4.7320   22.394   7.3026 6.513689 8.701744 
1 1 1   26   12    9 f   17.767   4.5910   14.632   5.6252   20.902   7.2570 -6.270390 9.181903 
1 1 1   26   12   10 o   26.570   4.0395   13.636   5.7444   39.503   5.6809 -25.86711 8.079044 
1 1 1   26   12   11 o   12.622   4.0548   12.758   5.6153   12.487   5.8510 0.2710991 8.109603 
1 1 1   26   12   12 o   19.160   4.9101   16.911   6.5215   21.409   7.3421 -4.497625 9.820203 
1 1 1   26   12   13 o   23.301   5.2042   21.544   6.6616   25.059   7.9973 -3.515574 10.40833 
1 1 1   26   12   14 o   29.467   4.9273   25.535   6.5041   33.398   7.4034 -7.862879 9.854651 
1 1 1   26   12   15 o   33.588   5.7809   38.222   7.9508   28.953   8.3941 9.269806 11.56188 
1 1 1   26   12   16 o   16.210   5.3707   12.434   5.8052   19.985   9.0375 -7.550232 10.74136 
1 1 1   26   12   17 o   17.770   5.2833   17.402   7.1917   18.139   7.7415 -0.7370663 10.56657 
1 1 1   26   12   18 o   16.586   4.9739   18.460   7.3348   14.711   6.7201 3.748221 9.947851 
1 1 1   26   12   19 o   15.490   4.8807   15.503   6.6938   15.477   7.1047 0.2570534E-01 9.761328 
1 1 1   26   12   20 o   20.630   6.2936   18.138   7.6146   23.122   10.023 -4.983593 12.58714 
1 1 1   26   12   21 o   17.239   5.2352   16.433   7.0193   18.045   7.7691 -1.612545 10.47045 
1 1 1   26   13    0 o   27.525   3.7762   22.337   6.5250   32.713   3.8031 -10.37594 7.552384 
1 1 1   26   13    1 o   28.158   3.8198   23.457   6.5484   32.859   3.9347 -9.402071 7.639573 
1 1 1   26   13    2 f   14.136   3.6826   13.368   4.8991   14.904   5.4996 -1.535692 7.365277 
1 1 1   26   13    3 o   18.480   4.2733   17.666   6.4141   19.294   5.6483 -1.628630 8.546597 
1 1 1   26   13    4 o   17.749   4.1108   15.630   5.5728   19.868   6.0447 -4.237581 8.221543 
1 1 1   26   13    5 o   20.639   4.6030   24.250   6.8886   17.029   6.1071 7.220865 9.205929 
1 1 1   26   13    6 o   38.348   3.8407   45.523   5.0134   31.173   5.8196 14.35075 7.681300 
1 1 1   26   13    7 o   43.182   3.6780   42.907   5.3231   43.456   5.0770 -0.5494843 7.355988 
1 1 1   26   13    8 o   23.639   4.4278   20.921   5.7356   26.357   6.7472 -5.436251 8.855594 
1 1 1   26   13    9 o   20.391   4.5585   14.324   5.6971   26.457   7.1178 -12.13293 9.117080 
1 1 1   26   13   10 o   20.249   5.3528   18.442   7.4623   22.056   7.6763 -3.614079 10.70562 
1 1 1   26   13   11 o   19.256   4.8507   19.739   6.3623   18.774   7.3239 0.9657345 9.701419 
1 1 1   26   13   12 o   41.885   3.6616   40.969   4.6208   42.800   5.6812 -1.830544 7.323121 
1 1 1   26   13   13 o   18.633   5.1044   17.002   6.6438   20.264   7.7511 -3.261818 10.20874 
1 1 1   26   13   14 o   21.345   5.2349   16.703   6.8318   25.986   7.9336 -9.283089 10.46976 
1 1 1   26   13   15 o   42.339   4.0625   38.057   5.6320   46.622   5.8564 -8.565121 8.125025 
1 1 1   26   13   16 o   41.876   4.1299   41.838   5.1786   41.914   6.4348 -0.7599640E-01 8.259804 
1 1 1   26   13   17 o   37.891   4.6593   41.003   5.2893   34.778   7.6721 6.225086 9.318675 
1 1 1   26   13   18 o   22.431   5.5907   20.346   7.2835   24.516   8.4838 -4.170061 11.18143 
1 1 1   26   13   19 o   13.395   4.4386   13.599   6.2625   13.191   6.2917 0.4079666 8.877218 
1 1 1   26   13   20 o   20.523   5.5532   20.678   7.4415   20.369   8.2448 0.3090992 11.10647 
1 1 1   26   13   21 o   14.806   4.8328   12.291   5.8849   17.321   7.6677 -5.029737 9.665690 
1 1 1   26   13   22 o   21.609   5.9457   16.080   7.0343   27.137   9.5877 -11.05640 11.89137 
1 1 1   26   14    0 o   19.099   3.3509   16.758   4.6053   21.440   4.8687 -4.681837 6.701731 
1 1 1   26   14    1 o   13.100   3.9263   13.337   5.9532   12.863   5.1207 0.4744987 7.852517 
1 1 1   26   14    2 o   16.913   4.5276   16.868   6.9230   16.958   5.8368 -0.8993149E-01 9.055161 
1 1 1   26   14    3 o   16.144   4.0173   16.123   5.5683   16.164   5.7921 -0.4098320E-01 8.034530 
1 1 1   26   14    4 o   27.513   3.3141   18.679   5.3111   36.346   3.9654 -17.66693 6.628134 
1 1 1   26   14    5 f   50.833   2.6509   45.204   3.7022   56.461   3.7950 -11.25734 5.301738 
1 1 1   26   14    6 f   49.017   3.0556   43.517   4.4214   54.518   4.2187 -11.00053 6.111197 
1 1 1   26   14    7 o   25.533   3.7834   15.135   5.6655   35.930   5.0159 -20.79478 7.566806 
1 1 1   26   14    8 o   20.899   4.4363   18.290   5.7555   23.509   6.7527 -5.218737 8.872652 
1 1 1   26   14    9 o   16.796   4.5101   12.464   5.3546   21.128   7.2588 -8.664134 9.020110 
1 1 1   26   14   10 o   18.880   4.7669   18.866   6.2376   18.894   7.2101 -0.2809525E-01 9.533796 
1 1 1   26   14   11 o   19.989   4.8421   14.262   6.0622   25.716   7.5520 -11.45461 9.684135 
1 1 1   26   14   12 o   46.815   3.5415   48.802   4.3297   44.827   5.6056 3.975620 7.083028 
1 1 1   26   14   13 o   60.841   3.4684   61.489   4.3663   60.193   5.3902 1.296139 6.936778 
1 1 1   26   14   14 o   18.237   4.9706   20.746   7.1116   15.729   6.9465 5.017002 9.941233 
1 1 1   26   14   15 o   41.417   4.4191   42.628   4.8774   40.206   7.3705 2.421860 8.838177 
1 1 1   26   14   16 o   49.252   5.8803   49.472   10.057   49.032   6.0972 0.4402390 11.76062 
1 1 1   26   14   17 o   15.185   4.8255   15.162   6.5833   15.208   7.0571 -0.4550457E-01 9.651021 
1 1 1   26   14   18 o   18.494   5.1929   14.496   6.5069   22.492   8.0948 -7.995443 10.38584 
1 1 1   26   14   19 o   16.234   5.0598   14.150   6.3796   18.319   7.8554 -4.168463 10.11961 
1 1 1   26   14   20 o   22.249   5.7972   23.381   7.9428   21.117   8.4463 2.264153 11.59435 
1 1 1   26   14   21 o   27.069   5.9917   24.949   8.0884   29.189   8.8420 -4.240593 11.98346 
1 1 1   26   14   22 o   24.614   5.8019   12.957   6.1450   36.271   9.8431 -23.31348 11.60380 
1 1 1   26   15    0 o   11.220   3.6603   11.866   5.5588   10.575   4.7635 1.291226 7.320556 
1 1 1   26   15    1 o   26.931   2.6839   24.404   3.3997   29.458   4.1540 -5.053118 5.367819 
1 1 1   26   15    2 o   23.441   3.0678   12.788   4.8613   34.095   3.7436 -21.30701 6.135686 
1 1 1   26   15    3 o   17.217   3.5550   21.254   4.5224   13.180   5.4864 8.073834 7.110030 
1 1 1   26   15    4 o   26.036   4.2924   24.754   6.8723   27.318   5.1449 -2.563828 8.584726 
1 1 1   26   15    5 o   23.695   4.6041   28.063   6.7870   19.326   6.2233 8.736893 9.208297 
1 1 1   26   15    6 o   21.817   4.0905   20.203   5.2715   23.431   6.2562 -3.228119 8.180959 
1 1 1   26   15    7 o   15.128   4.1082   13.510   5.3031   16.745   6.2759 -3.235245 8.216439 
1 1 1   26   15    8 o   25.670   5.0119   25.063   7.2759   26.277   6.8947 -1.214550 10.02382 
1 1 1   26   15    9 o   22.968   4.3552   24.905   5.6008   21.031   6.6709 3.874313 8.710355 
1 1 1   26   15   10 o   12.139   3.8366   12.631   5.4815   11.648   5.3694 0.9832191 7.673115 
1 1 1   26   15   11 o   38.911   4.0808   22.720   6.4795   55.101   4.9628 -32.38075 8.161685 
1 1 1   26   15   12 o   40.663   4.3178   17.969   6.9279   63.357   5.1553 -45.38830 8.635558 
1 1 1   26   15   13 o   39.599   4.2287   25.146   6.7512   54.053   5.0942 -28.90777 8.457468 
1 1 1   26   15   14 o   13.633   4.3796   12.337   5.6477   14.930   6.6954 -2.592225 8.759253 
1 1 1   26   15   15 f   17.371   4.9858   13.252   5.9395   21.489   8.0096 -8.237109 9.971538 
1 1 1   26   15   16 o   42.424   4.4743   29.675   7.2285   55.173   5.2750 -25.49744 8.948560 
1 1 1   26   15   17 o   31.432   4.9983   20.700   7.3812   42.164   6.7416 -21.46485 9.996566 
1 1 1   26   15   18 o   16.576   4.9837   17.316   6.9632   15.837   7.1318 1.479422 9.967328 
1 1 1   26   15   19 o   20.586   6.0897   23.708   9.5497   17.464   7.5591 6.243481 12.17933 
1 1 1   26   15   20 o   14.880   4.7442   14.548   6.4188   15.213   6.9878 -0.6656380 9.488382 
1 1 1   26   15   21 o   23.589   5.9417   23.406   7.9205   23.771   8.8590 -0.3645725 11.88341 
1 1 1   26   15   22 o   16.236   5.1243   15.092   6.5647   17.381   7.8702 -2.289098 10.24864 
1 1 1   26   16    0 o   17.770   3.2741   15.403   4.5755   20.137   4.6843 -4.733785 6.548148 
1 1 1   26   16    1 o   11.819   3.3560   12.310   4.7355   11.328   4.7566 0.9817257 6.711934 
1 1 1   26   16    2 o   14.161   3.5796   10.743   4.5655   17.579   5.5146 -6.836070 7.159216 
1 1 1   26   16    3 o   28.350   3.2182   28.223   3.9062   28.476   5.1156 -0.2532101 6.436396 
1 1 1   26   16    4 o   15.923   3.9637   15.001   5.2482   16.846   5.9414 -1.845044 7.927363 
1 1 1   26   16    5 o   19.855   3.9993   19.114   5.3743   20.597   5.9241 -1.483622 7.998647 
1 1 1   26   16    6 o   18.356   4.1679   16.547   5.3076   20.166   6.4276 -3.618515 8.335743 
1 1 1   26   16    7 o   16.308   4.2026   15.454   5.5477   17.162   6.3144 -1.707571 8.405285 
1 1 1   26   16    8 o   19.714   3.9791   11.396   5.0940   28.032   6.1143 -16.63660 7.958220 
1 1 1   26   16    9 o   19.046   4.4772   20.863   6.1592   17.229   6.4997 3.633669 8.954494 
1 1 1   26   16   10 o   20.268   4.4062   25.415   5.8245   15.120   6.6132 10.29494 8.812424 
1 1 1   26   16   11 o   48.345   3.1417   52.151   4.2057   44.539   4.6684 7.612446 6.283403 
1 1 1   26   16   12 f   38.273   4.4257   45.674   5.6362   30.873   6.8249 14.80095 8.851315 
1 1 1   26   16   13 o   28.120   5.2411   27.675   8.1860   28.565   6.5473 -0.8896980 10.48225 
1 1 1   26   16   14 o   23.018   5.4141   25.527   8.2082   20.509   7.0622 5.017899 10.82813 
1 1 1   26   16   15 o   17.313   5.0417   16.916   6.8180   17.711   7.4290 -0.7949352 10.08340 
1 1 1   26   16   16 o   26.323   5.2467   22.183   7.2518   30.462   7.5845 -8.279919 10.49349 
1 1 1   26   16   17 o   33.438   6.1349   39.773   5.3348   27.102   11.049 12.67082 12.26976 
1 1 1   26   16   18 o   25.886   5.2507   19.931   7.2664   31.841   7.5814 -11.91006 10.50131 
1 1 1   26   16   19 o   18.315   5.3257   16.777   7.0670   19.853   7.9693 -3.075123 10.65145 
1 1 1   26   16   20 o   16.415   5.1103   16.492   6.9877   16.338   7.4589 0.1535492 10.22069 
1 1 1   26   16   21 o   19.128   5.3630   18.396   7.1211   19.860   8.0210 -1.463697 10.72597 
1 1 1   26   16   22 o   16.073   5.1176   15.849   6.9374   16.296   7.5256 -0.4474201 10.23529 
1 1 1   26   17    0 o   13.186   3.3190   12.947   4.7470   13.425   4.6400 -0.4781513 6.638011 
1 1 1   26   17    1 o   12.701   3.4906   11.020   4.6416   14.382   5.2147 -3.362105 6.981238 
1 1 1   26   17    2 o   34.640   2.5304   28.684   3.8013   40.596   3.3408 -11.91239 5.060781 
1 1 1   26   17    3 o   23.277   3.4446   26.430   4.0276   20.123   5.5892 6.307035 6.889185 
1 1 1   26   17    4 o   23.595   3.6209   17.854   5.5493   29.336   4.6530 -11.48220 7.241890 
1 1 1   26   17    5 f   29.950   3.3021   13.147   5.4738   46.754   3.6950 -33.60647 6.604150 
1 1 1   26   17    6 o   29.873   3.3026   28.716   4.3655   31.030   4.9569 -2.313698 6.605192 
1 1 1   26   17    7 o   18.347   4.8380   21.176   7.3837   15.519   6.2535 5.656742 9.675993 
1 1 1   26   17    8 o   14.392   3.9763   9.7049   4.5195   19.079   6.5436 -9.374413 7.952661 
1 1 1   26   17    9 o   12.604   3.8739   10.118   4.7258   15.089   6.1396 -4.970848 7.747781 
1 1 1   26   17   10 o   31.995   3.7699   30.217   5.7084   33.773   4.9256 -3.556877 7.539700 
1 1 1   26   17   11 o   45.928   3.1204   48.615   3.8460   43.240   4.9150 5.374733 6.240856 
1 1 1   26   17   12 o   22.102   4.7256   23.069   6.6458   21.135   6.7200 1.933615 9.451210 
1 1 1   26   17   13 o   21.407   4.7212   17.327   6.5418   25.487   6.8090 -8.160282 9.442344 
1 1 1   26   17   14 o   21.621   4.9849   20.534   6.9415   22.707   7.1561 -2.172739 9.969703 
1 1 1   26   17   15 o   23.268   4.8856   18.104   6.6136   28.433   7.1928 -10.32934 9.771191 
1 1 1   26   17   16 o   13.129   4.1991   11.663   5.5675   14.595   6.2875 -2.932563 8.398156 
1 1 1   26   17   17 o   19.804   4.4293   11.719   5.5266   27.890   6.9232 -16.17144 8.858551 
1 1 1   26   17   18 o   18.959   5.1296   20.679   7.5924   17.239   6.8999 3.439461 10.25928 
1 1 1   26   17   19 o   17.563   5.0613   17.066   7.2397   18.061   7.0748 -0.9948959 10.12253 
1 1 1   26   17   20 f   18.711   5.1106   17.425   7.2884   19.997   7.1662 -2.571941 10.22129 
1 1 1   26   17   21 o   21.797   5.3489   19.444   7.4806   24.151   7.6475 -4.707283 10.69782 
1 1 1   26   17   22 o   16.398   5.1541   16.389   7.1912   16.408   7.3856 -0.1823997E-01 10.30829 
1 1 1   26   18    0 o   13.695   3.2825   12.694   4.7057   14.696   4.5777 -2.001588 6.564983 
1 1 1   26   18    1 o   22.696   2.9834   22.364   4.6887   23.028   3.6904 -0.6638927 5.966873 
1 1 1   26   18    2 o   23.044   3.1843   24.214   4.4250   21.873   4.5803 2.340921 6.368613 
1 1 1   26   18    3 f   17.346   3.8019   14.545   5.5283   20.146   5.2207 -5.600866 7.603777 
1 1 1   26   18    4 f   12.940   3.7182   12.953   5.3847   12.926   5.1289 0.2720356E-01 7.436410 
1 1 1   26   18    5 o   37.654   3.3178   40.097   4.5768   35.211   4.8046 4.886581 6.635578 
1 1 1   26   18    6 o   20.877   4.6589   19.444   7.2836   22.310   5.8113 -2.865799 9.317863 
1 1 1   26   18    7 o   21.747   4.3109   16.936   6.4135   26.559   5.7622 -9.622746 8.621863 
1 1 1   26   18    8 o   32.474   4.0304   19.898   6.7595   45.051   4.3914 -25.15302 8.060747 
1 1 1   26   18    9 o   13.616   4.1508   13.693   5.9231   13.538   5.8166 0.1544189 8.301580 
1 1 1   26   18   10 o   25.061   4.7935   22.594   6.9260   27.528   6.6289 -4.933731 9.587018 
1 1 1   26   18   11 o   16.951   4.6707   14.608   6.2815   19.294   6.9140 -4.686786 9.341338 
1 1 1   26   18   12 f   27.447   4.3342   18.307   7.0575   36.587   5.0332 -18.27933 8.668408 
1 1 1   26   18   13 o   16.393   4.4119   11.069   5.3511   21.717   7.0161 -10.64821 8.823772 
1 1 1   26   18   14 o   15.317   4.5008   13.033   6.0188   17.601   6.6936 -4.567738 9.001661 
1 1 1   26   18   15 o   16.850   4.8608   17.800   7.0797   15.899   6.6623 1.901185 9.721572 
1 1 1   26   18   16 o   29.650   5.0593   31.637   7.5673   27.662   6.7173 3.975477 10.11861 
1 1 1   26   18   17 o   13.906   4.4715   14.740   6.7330   13.071   5.8861 1.668621 8.943092 
1 1 1   26   18   18 o   17.850   4.9749   15.774   6.9935   19.926   7.0774 -4.151695 9.949799 
1 1 1   26   18   19 o   21.660   5.3248   23.193   8.1502   20.128   6.8547 3.065069 10.64956 
1 1 1   26   18   20 o   15.776   4.6974   13.722   6.4550   17.830   6.8262 -4.107318 9.394889 
1 1 1   26   18   21 o   14.352   4.8986   16.097   7.8611   12.608   5.8472 3.489530 9.797272 
1 1 1   26   18   22 o   15.787   4.8552   15.531   6.9392   16.044   6.7927 -0.5126963 9.710412 
1 1 1   26   19    0 o   12.996   3.3695   13.793   4.9462   12.199   4.5770 1.594792 6.738990 
1 1 1   26   19    1 o   19.826   4.0519   15.880   5.5829   23.772   5.8738 -7.891962 8.103717 
1 1 1   26   19    2 o   11.720   3.4424   11.842   5.0917   11.598   4.6343 0.2442102 6.884892 
1 1 1   26   19    3 f   15.962   3.8679   17.919   5.5963   14.005   5.3407 3.914653 7.735726 
1 1 1   26   19    4 o   22.525   3.8542   25.485   5.4174   19.564   5.4837 5.920465 7.708367 
1 1 1   26   19    5 o   18.458   3.5417   11.892   5.3881   25.025   4.5980 -13.13305 7.083306 
1 1 1   26   19    6 o   15.923   4.3086   14.680   6.0619   17.166   6.1244 -2.486452 8.617107 
1 1 1   26   19    7 o   11.879   3.7163   13.787   5.7735   9.9714   4.6808 3.815672 7.432510 
1 1 1   26   19    8 f   35.779   3.6414   30.739   5.8166   40.820   4.3824 -10.08170 7.282757 
1 1 1   26   19    9 o   35.514   4.1878   27.894   6.7768   43.135   4.9220 -15.24079 8.375620 
1 1 1   26   19   10 o   21.452   5.0673   20.446   7.0978   22.458   7.2341 -2.012447 10.13463 
1 1 1   26   19   11 o   25.319   4.1820   14.995   6.4504   35.643   5.3245 -20.64740 8.364084 
1 1 1   26   19   12 o   26.037   4.0968   14.083   6.2439   37.991   5.3056 -23.90775 8.193661 
1 1 1   26   19   13 o   25.490   4.9527   29.719   6.8372   21.260   7.1674 8.458744 9.905480 
1 1 1   26   19   14 o   26.651   4.9975   29.791   6.8868   23.511   7.2436 6.279436 9.994951 
1 1 1   26   19   15 o   16.784   4.9274   15.960   6.9883   17.607   6.9483 -1.646093 9.854715 
1 1 1   26   19   16 o   36.623   6.2045   33.174   11.202   40.072   5.3393 -6.897800 12.40900 
1 1 1   26   19   17 o   39.063   4.3445   44.788   6.0183   33.338   6.2672 11.44987 8.688910 
1 1 1   26   19   18 f   17.257   5.0791   17.919   7.6171   16.595   6.7210 1.324162 10.15828 
1 1 1   26   19   19 o   22.910   5.2455   27.297   7.8177   18.523   6.9961 8.773809 10.49103 
1 1 1   26   19   20 o   16.572   4.9640   17.156   7.3651   15.988   6.6572 1.168121 9.927906 
1 1 1   26   19   21 o   17.865   5.1754   16.961   7.5688   18.769   7.0607 -1.808292 10.35085 
1 1 1   26   20    0 o   26.462   2.5049   25.933   3.5295   26.991   3.5555 -1.058275 5.009895 
1 1 1   26   20    1 o   24.038   3.1201   20.761   5.0020   27.315   3.7310 -6.554039 6.240219 
1 1 1   26   20    2 o   34.204   3.0839   33.891   3.4971   34.516   5.0806 -0.6246376 6.167878 
1 1 1   26   20    3 o   25.978   3.2661   14.399   5.6346   37.556   3.3047 -23.15718 6.532254 
1 1 1   26   20    4 o   23.575   3.6549   18.741   5.8046   28.409   4.4431 -9.667967 7.309848 
1 1 1   26   20    5 o   19.576   4.2165   17.886   6.0221   21.265   5.9033 -3.379108 8.432980 
1 1 1   26   20    6 o   43.295   3.2037   46.042   4.0987   40.549   4.9250 5.493378 6.407401 
1 1 1   26   20    7 o   20.402   4.2505   18.609   6.3490   22.194   5.6529 -3.584698 8.500905 
1 1 1   26   20    8 o   30.195   3.8096   29.935   4.9443   30.455   5.7970 -0.5199852 7.619158 
1 1 1   26   20    9 o   32.337   4.1244   20.580   6.8288   44.095   4.6270 -23.51503 8.248720 
1 1 1   26   20   10 o   14.797   4.3431   13.417   5.8301   16.177   6.4390 -2.759295 8.686193 
1 1 1   26   20   11 o   19.410   4.9193   22.204   7.3433   16.617   6.5478 5.586929 9.838565 
1 1 1   26   20   12 o   20.705   5.0583   23.784   7.5727   17.626   6.7083 6.158072 10.11668 
1 1 1   26   20   13 o   21.824   4.9463   18.272   7.1700   25.375   6.8158 -7.103220 9.892660 
1 1 1   26   20   14 o   13.909   4.4141   14.057   6.4008   13.760   6.0801 0.2968016 8.828227 
1 1 1   26   20   15 o   37.190   4.1829   40.639   5.7791   33.742   6.0487 6.896877 8.365746 
1 1 1   26   20   16 o   22.816   5.0826   18.229   7.5121   27.402   6.8482 -9.172403 10.16514 
1 1 1   26   20   17 o   20.634   5.2969   25.018   8.0551   16.249   6.8806 8.769592 10.59374 
1 1 1   26   20   18 o   15.844   4.8714   17.620   7.4658   14.068   6.2597 3.552071 9.742806 
1 1 1   26   20   19 o   17.908   5.2444   16.838   7.2571   18.979   7.5729 -2.141005 10.48876 
1 1 1   26   20   20 o   21.104   5.4426   26.273   8.6304   15.935   6.6335 10.33827 10.88521 
1 1 1   26   20   21 o   13.313   4.3136   12.464   6.0139   14.161   6.1856 -1.697459 8.627192 
1 1 1   26   21    0 o   33.551   2.4355   36.496   3.3897   30.606   3.4982 5.889778 4.871071 
1 1 1   26   21    1 o   19.803   3.3474   16.527   5.0730   23.079   4.3685 -6.551516 6.694732 
1 1 1   26   21    2 o   13.983   3.5520   12.102   4.8382   15.864   5.2018 -3.761992 7.103967 
1 1 1   26   21    3 o   13.739   3.5024   11.654   4.7807   15.825   5.1198 -4.170594 7.004803 
1 1 1   26   21    4 o   14.861   4.0692   15.521   5.8158   14.201   5.6930 1.320223 8.138434 
1 1 1   26   21    5 o   16.493   4.1077   18.043   6.1372   14.944   5.4615 3.098752 8.215417 
1 1 1   26   21    6 o   20.398   4.1965   20.666   5.9810   20.130   5.8880 0.5364895 8.392906 
1 1 1   26   21    7 o   10.998   3.5834   10.489   4.8773   11.508   5.2511 -1.018429 7.166737 
1 1 1   26   21    8 f   23.372   4.5541   17.106   6.5832   29.638   6.2945 -12.53219 9.108146 
1 1 1   26   21    9 o   24.658   3.8503   15.100   6.1136   34.216   4.6823 -19.11566 7.700663 
1 1 1   26   21   10 o   34.771   3.8196   37.247   5.0111   32.294   5.7658 4.953331 7.639137 
1 1 1   26   21   11 o   23.345   4.8898   22.714   6.7921   23.977   7.0363 -1.262426 9.779683 
1 1 1   26   21   12 o   14.292   4.3836   14.097   6.1589   14.486   6.2394 -0.3880892 8.767173 
1 1 1   26   21   13 o   30.740   4.5097   34.555   5.5377   26.926   7.1193 7.629616 9.019471 
1 1 1   26   21   14 o   11.757   3.8741   12.190   5.6538   11.323   5.2980 0.8666487 7.748141 
1 1 1   26   21   15 o   23.887   5.9832   14.893   6.5360   32.881   10.024 -17.98753 11.96646 
1 1 1   26   21   16 o   16.987   4.9587   16.936   7.0976   17.037   6.9267 -0.1006622 9.917453 
1 1 1   26   21   17 o   19.058   4.9414   14.322   6.4142   23.795   7.5185 -9.472750 9.882765 
1 1 1   26   21   18 o   15.178   4.8051   16.945   7.3604   13.410   6.1791 3.534116 9.610193 
1 1 1   26   21   19 o   17.262   5.0613   16.654   7.2962   17.870   7.0164 -1.216740 10.12252 
1 1 1   26   21   20 o   14.058   4.5419   16.628   7.2161   11.488   5.5177 5.139855 9.083870 
1 1 1   26   21   21 o   15.740   5.0046   16.763   7.5306   14.717   6.5934 2.046524 10.00911 
1 1 1   26   22    0 o   10.557   3.1527   8.9854   4.0983   12.129   4.7920 -3.143927 6.305437 
1 1 1   26   22    1 o   15.300   3.9140   8.9013   4.0318   21.700   6.7100 -12.79842 7.828063 
1 1 1   26   22    2 o   12.109   3.4686   11.302   4.7529   12.915   5.0533 -1.612791 6.937278 
1 1 1   26   22    3 o   12.720   3.3998   9.9985   4.4615   15.441   5.1312 -5.442857 6.799585 
1 1 1   26   22    4 o   14.331   3.5154   13.189   5.1485   15.473   4.7881 -2.284890 7.030868 
1 1 1   26   22    5 f   14.660   4.4064   17.621   7.3707   11.699   4.8308 5.921736 8.812707 
1 1 1   26   22    6 o   47.868   3.5864   46.530   4.2297   49.206   5.7929 -2.675949 7.172752 
1 1 1   26   22    7 o   22.606   4.3140   18.293   6.3770   26.920   5.8119 -8.627554 8.628078 
1 1 1   26   22    8 o   20.247   4.4154   15.673   6.3211   24.820   6.1667 -9.147468 8.830882 
1 1 1   26   22    9 o   14.482   4.3366   13.721   5.9645   15.242   6.2968 -1.521239 8.673234 
1 1 1   26   22   10 o   22.561   4.6566   21.722   6.8857   23.400   6.2708 -1.677151 9.313218 
1 1 1   26   22   11 o   10.962   3.6733   11.073   5.2047   10.851   5.1850 0.2218342 7.346659 
1 1 1   26   22   12 o   14.764   4.4334   13.911   6.2364   15.617   6.3031 -1.705779 8.866897 
1 1 1   26   22   13 o   12.376   4.0632   11.439   5.4590   13.313   6.0197 -1.874294 8.126333 
1 1 1   26   22   14 o   13.654   4.3412   14.735   6.4967   12.573   5.7599 2.161929 8.682349 
1 1 1   26   22   15 o   16.613   4.8282   15.111   6.7190   18.114   6.9355 -3.003085 9.656419 
1 1 1   26   22   16 o   16.008   4.7706   17.417   7.1204   14.598   6.3510 2.818947 9.541280 
1 1 1   26   22   17 o   20.534   4.6341   12.384   5.8815   28.684   7.1630 -16.30022 9.268219 
1 1 1   26   22   18 o   18.047   5.1567   20.545   7.8855   15.549   6.6473 4.996104 10.31342 
1 1 1   26   22   19 o   13.794   4.4966   14.274   6.6245   13.315   6.0821 0.9584036 8.993133 
1 1 1   26   22   20 o   19.756   5.5417   20.647   8.1669   18.865   7.4929 1.782381 11.08340 
1 1 1   26   23    0 o   13.810   3.9736   12.849   5.1257   14.772   6.0735 -1.923018 7.947300 
1 1 1   26   23    1 o   20.272   4.2501   16.832   5.2254   23.711   6.7043 -6.878424 8.500152 
1 1 1   26   23    2 f   13.227   3.4927   12.168   4.9179   14.285   4.9608 -2.117056 6.985354 
1 1 1   26   23    3 o   12.566   3.5396   13.755   5.2117   11.376   4.7911 2.379615 7.079268 
1 1 1   26   23    4 o   19.764   3.8426   17.426   5.5590   22.103   5.3067 -4.676168 7.685263 
1 1 1   26   23    5 o   24.907   3.8303   27.484   6.1118   22.329   4.6185 5.154840 7.660602 
1 1 1   26   23    6 o   29.872   3.1512   30.706   4.9236   29.038   3.9344 1.667391 6.302491 
1 1 1   26   23    7 o   14.409   3.8422   11.873   5.2643   16.946   5.5981 -5.073545 7.684463 
1 1 1   26   23    8 o   14.471   4.1520   15.862   6.0858   13.080   5.6498 2.782596 8.304045 
1 1 1   26   23    9 o   16.128   4.4597   16.954   6.3275   15.301   6.2865 1.652996 8.919451 
1 1 1   26   23   10 o   19.295   4.6432   15.735   6.1931   22.855   6.9197 -7.119530 9.286382 
1 1 1   26   23   11 o   15.294   4.4842   14.663   6.1734   15.925   6.5054 -1.262051 8.968334 
1 1 1   26   23   12 o   15.909   4.4483   12.238   5.7662   19.580   6.7749 -7.341851 8.896540 
1 1 1   26   23   13 o   15.506   4.5525   16.979   6.7727   14.033   6.0853 2.946510 9.104974 
1 1 1   26   23   14 f   15.756   4.5997   17.623   6.8719   13.888   6.1160 3.734768 9.199438 
1 1 1   26   23   15 o   15.786   4.6979   15.464   6.7173   16.108   6.5696 -0.6441345 9.395852 
1 1 1   26   23   16 o   19.808   5.9450   23.989   9.9690   15.628   6.4802 8.361581 11.89005 
1 1 1   26   23   17 o   16.844   4.8437   17.442   7.1101   16.246   6.5796 1.196360 9.687387 
1 1 1   26   23   18 o   20.341   5.3561   21.068   7.8403   19.614   7.2994 1.453918 10.71219 
1 1 1   26   23   19 o   17.921   5.0782   15.855   7.0488   19.988   7.3122 -4.132783 10.15649 
1 1 1   26   24    0 f   13.352   4.7262   13.352   4.7262  ?   ?       ?      ? 
1 1 1   26   24    1 o   14.847   3.6355   13.541   4.9345   16.153   5.3401 -2.611744 7.270957 
1 1 1   26   24    2 o   12.458   3.7183   12.195   5.4544   12.720   5.0549 -0.5243559 7.436538 
1 1 1   26   24    3 o   25.654   2.9002   26.396   4.0806   24.912   4.1224 1.483488 5.800442 
1 1 1   26   24    4 o   24.168   3.5475   20.454   5.5476   27.882   4.4231 -7.427933 7.095029 
1 1 1   26   24    5 o   19.599   4.1411   19.114   5.6638   20.085   6.0428 -0.9714756 8.282126 
1 1 1   26   24    6 o   23.213   3.6115   20.270   5.9109   26.155   4.1514 -5.884886 7.223074 
1 1 1   26   24    7 o   13.297   4.2358   15.076   6.8801   11.518   4.9430 3.557604 8.471645 
1 1 1   26   24    8 o   15.926   4.1938   13.335   5.8061   18.516   6.0533 -5.180761 8.387678 
1 1 1   26   24    9 o   24.469   5.2744   22.747   8.4737   26.190   6.2829 -3.442541 10.54881 
1 1 1   26   24   10 o   20.597   4.2270   13.451   5.8835   27.743   6.0707 -14.29242 8.453940 
1 1 1   26   24   11 f   25.573   4.9324   23.194   6.9197   27.952   7.0306 -4.758202 9.864707 
1 1 1   26   24   12 o   16.351   4.6344   17.641   6.6321   15.061   6.4750 2.579583 9.268795 
1 1 1   26   24   13 o   26.291   4.9449   28.214   6.3848   24.368   7.5526 3.846811 9.889757 
1 1 1   26   24   14 o   14.875   4.4403   14.319   6.3461   15.431   6.2123 -1.112635 8.880641 
1 1 1   26   24   15 o   16.821   4.8301   18.153   7.1656   15.490   6.4787 2.663272 9.660187 
1 1 1   26   24   16 o   18.850   5.5473   17.060   7.1825   20.641   8.4560 -3.581055 11.09468 
1 1 1   26   24   17 o   15.200   4.7296   15.955   6.9417   14.445   6.4257 1.510111 9.459210 
1 1 1   26   24   18 o   17.154   5.3088   15.561   6.8121   18.748   8.1442 -3.186838 10.61758 
1 1 1   26   25    0 o   17.502   5.3122   17.502   5.3122  ?   ?       ?      ? 
1 1 1   26   25    1 o   14.508   5.1806   14.508   5.1806  ?   ?       ?      ? 
1 1 1   26   25    2 o   16.915   4.3204   16.987   5.3892   16.843   6.7542 0.1438770 8.640758 
1 1 1   26   25    3 o   16.384   3.8939   16.156   5.4105   16.611   5.6015 -0.4551449 7.787878 
1 1 1   26   25    4 o   14.889   4.0612   14.451   5.8542   15.327   5.6303 -0.8765984 8.122302 
1 1 1   26   25    5 o   12.957   3.7687   12.574   5.2899   13.341   5.3693 -0.7670755 7.537403 
1 1 1   26   25    6 o   14.437   4.2352   16.526   6.6085   12.348   5.2988 4.177351 8.470500 
1 1 1   26   25    7 o   12.954   3.7261   11.358   5.0254   14.551   5.5027 -3.193142 7.452151 
1 1 1   26   25    8 o   26.799   3.7457   23.847   5.8787   29.751   4.6434 -5.904005 7.491406 
1 1 1   26   25    9 o   11.340   3.6440   12.003   5.4614   10.678   4.8256 1.324236 7.287907 
1 1 1   26   25   10 o   14.852   4.2820   14.986   6.1427   14.718   5.9673 0.2676620 8.563950 
1 1 1   26   25   11 o   19.185   4.9837   17.783   6.8435   20.588   7.2466 -2.804937 9.967324 
1 1 1   26   25   12 o   22.269   5.0115   25.152   6.9779   19.385   7.1952 5.766649 10.02308 
1 1 1   26   25   13 o   22.223   5.4010   17.915   7.9468   26.530   7.3166 -8.615404 10.80200 
1 1 1   26   25   14 o   14.525   4.5241   13.214   5.9514   15.836   6.8155 -2.621961 9.048204 
1 1 1   26   25   15 o   17.555   5.0037   18.304   6.9774   16.805   7.1740 1.499077 10.00749 
1 1 1   26   25   16 o   15.635   4.5156   12.471   5.7263   18.799   6.9838 -6.327761 9.031273 
1 1 1   26   25   17 o   15.512   4.7429   16.214   6.8691   14.810   6.5418 1.403522 9.485719 
1 1 1   26   26    1 o   12.873   5.1241   12.873   5.1241  ?   ?       ?      ? 
1 1 1   26   26    2 o   11.177   3.3649   12.247   5.0650   10.108   4.4313 2.138403 6.729857 
1 1 1   26   26    3 o   13.767   3.8415   14.617   5.6200   12.917   5.2387 1.699550 7.683000 
1 1 1   26   26    4 o   13.579   3.8734   13.720   5.4994   13.438   5.4561 0.2814970 7.746780 
1 1 1   26   26    5 o   18.472   4.2023   17.131   6.3590   19.814   5.4955 -2.682558 8.404630 
1 1 1   26   26    6 o   34.885   2.8943   34.908   4.0514   34.861   4.1344 0.4608917E-01 5.788529 
1 1 1   26   26    7 o   38.119   3.2487   41.618   3.9790   34.620   5.1365 6.998146 6.497447 
1 1 1   26   26    8 o   23.726   4.0830   21.932   6.4253   25.520   5.0396 -3.587553 8.165954 
1 1 1   26   26    9 o   11.947   3.7350   11.918   5.4237   11.976   5.1366 -0.5766201E-01 7.469983 
1 1 1   26   26   10 o   13.881   4.5071   15.983   7.3355   11.779   5.2390 4.203647 9.014297 
1 1 1   26   26   11 o   11.380   3.7132   11.846   5.5072   10.914   4.9822 0.9318285 7.426368 
1 1 1   26   26   12 o   20.001   5.1285   21.204   7.0862   18.799   7.4156 2.405062 10.25694 
1 1 1   26   26   13 o   16.727   4.9275   15.778   6.9014   17.676   7.0350 -1.897745 9.854953 
1 1 1   26   26   14 o   16.434   4.8494   15.910   6.6971   16.958   7.0155 -1.047761 9.698877 
1 1 1   26   26   15 o   13.356   4.2871   13.997   6.1695   12.714   5.9543 1.283431 8.574174 
1 1 1   26   26   16 o   16.893   5.0139   12.832   6.3579   20.953   7.7545 -8.121393 10.02773 
1 1 1   26   27    4 o   20.275   4.1677   20.507   6.2694   20.043   5.4929 0.4637146 8.335346 
1 1 1   26   27    5 o   16.994   3.8750   20.448   5.7154   13.540   5.2342 6.907697 7.750058 
1 1 1   26   27    6 o   20.676   4.0034   23.911   5.6624   17.441   5.6608 6.470512 8.006723 
1 1 1   26   27    7 o   21.915   4.2561   19.831   6.2449   23.998   5.7842 -4.166176 8.512107 
1 1 1   26   27    8 o   17.193   4.2981   17.430   6.2945   16.957   5.8543 0.4738083 8.596134 
1 1 1   26   27    9 o   15.750   4.2416   16.461   6.3387   15.039   5.6378 1.422184 8.483125 
1 1 1   26   27   10 o   14.506   4.0118   13.425   5.3286   15.586   5.9986 -2.160994 8.023592 
1 1 1   26   27   11 o   18.068   5.3875   18.105   7.2682   18.030   7.9544 0.7436180E-01 10.77494 
1 1 1   26   27   12 f   15.239   4.4530   14.235   6.2034   16.242   6.3902 -2.006912 8.905989 
1 1 1   26   27   13 o   15.061   4.7092   14.913   7.1103   15.209   6.1764 -0.2956562 9.418309 
1 1 1   27   -2    0 o   14.373   4.5795   15.002   6.5863   13.743   6.3644 1.259229 9.158922 
1 1 1   27   -2    1 o   13.728   4.4397   14.289   6.4486   13.168   6.1039 1.120755 8.879301 
1 1 1   27   -1    0 o   15.316   4.6107   18.382   7.2232   12.249   5.7325 6.132309 9.221470 
1 1 1   27   -1    1 o   18.184   5.4506   14.214   6.4039   22.154   8.8220 -7.940065 10.90122 
1 1 1   27   -1    2 o   12.866   3.9931   12.890   5.2935   12.842   5.9799 0.4858112E-01 7.986287 
1 1 1   27   -1    3 f   16.789   4.5645   19.990   6.6615   13.589   6.2419 6.401494 9.128909 
1 1 1   27   -1    4 o   14.458   4.6351   16.801   7.2067   12.115   5.8310 4.686426 9.270231 
1 1 1   27   -1    5 o   14.600   4.4361   13.908   5.7281   15.291   6.7754 -1.382576 8.872290 
1 1 1   27    0    0 o   15.413   4.6838   13.820   6.2271   17.007   6.9982 -3.186668 9.367612 
1 1 1   27    0    1 o   18.445   5.0826   15.818   6.7434   21.073   7.6065 -5.254909 10.16522 
1 1 1   27    0    2 o   20.616   4.6445   24.155   6.1960   17.076   6.9205 7.079388 9.288925 
1 1 1   27    0    3 o   14.955   4.5562   12.413   5.6357   17.496   7.1606 -5.082272 9.112363 
1 1 1   27    0    4 o   13.580   4.3634   13.042   5.8699   14.118   6.4576 -1.075672 8.726747 
1 1 1   27    0    5 o   17.404   5.0982   19.160   7.6407   15.647   6.7518 3.512568 10.19643 
1 1 1   27    0    6 o   14.827   4.7675   14.679   6.7461   14.974   6.7383 -0.2951756 9.534911 
1 1 1   27    0    7 o   14.640   4.8301   15.017   6.9615   14.263   6.6975 0.7542505 9.660125 
1 1 1   27    0    8 o   16.838   5.5907   15.092   7.0913   18.584   8.6452 -3.492232 11.18146 
1 1 1   27    1    0 o   19.269   4.2196   20.436   4.7802   18.103   6.9549 2.333319 8.439298 
1 1 1   27    1    1 o   24.447   5.4367   23.865   8.1180   25.028   7.2338 -1.163298 10.87331 
1 1 1   27    1    2 o   20.620   4.9678   19.374   6.4778   21.867   7.5336 -2.492628 9.935670 
1 1 1   27    1    3 o   31.064   4.7786   30.693   5.5473   31.436   7.7825 -0.7433548 9.557191 
1 1 1   27    1    4 o   19.640   5.1370   18.582   6.6919   20.699   7.7956 -2.116846 10.27392 
1 1 1   27    1    5 o   15.578   4.7768   13.829   6.1113   17.327   7.3433 -3.497453 9.553653 
1 1 1   27    1    6 o   13.011   4.2235   10.989   5.0098   15.033   6.8010 -4.044002 8.446974 
1 1 1   27    1    7 o   14.659   4.7908   15.005   7.0270   14.313   6.5138 0.6918736 9.581639 
1 1 1   27    1    8 o   37.770   5.9099   37.565   8.7734   37.976   7.9206 -0.4102287 11.81985 
1 1 1   27    1    9 o   27.860   6.5243   27.093   9.2931   28.628   9.1598 -1.534641 13.04853 
1 1 1   27    1   10 o   17.475   5.4015   17.916   8.0404   17.034   7.2151 0.8817215 10.80301 
1 1 1   27    2    0 o   31.600   4.2184   28.431   6.3807   34.769   5.5197 -6.337280 8.436895 
1 1 1   27    2    1 o   19.050   5.2505   17.823   7.4833   20.277   7.3669 -2.453861 10.50102 
1 1 1   27    2    2 o   27.767   4.4780   24.644   4.8545   30.891   7.5262 -6.246496 8.956016 
1 1 1   27    2    3 o   22.793   4.7360   24.814   5.3002   20.771   7.8503 4.043201 9.472037 
1 1 1   27    2    4 o   18.929   5.0018   19.014   6.7171   18.845   7.4131 0.1686993 10.00368 
1 1 1   27    2    5 o   18.269   5.0329   15.493   6.4669   21.046   7.7136 -5.553530 10.06577 
1 1 1   27    2    6 o   17.474   4.7200   15.687   5.4808   19.261   7.6861 -3.573249 9.440084 
1 1 1   27    2    7 o   15.444   4.9772   16.359   7.4356   14.528   6.6182 1.830765 9.954358 
1 1 1   27    2    8 o   52.006   5.4581   48.476   8.8486   55.536   6.3927 -7.059944 10.91621 
1 1 1   27    2    9 o   32.735   6.1290   28.090   9.5053   37.380   7.7399 -9.289948 12.25795 
1 1 1   27    2   10 o   18.120   5.5426   18.425   8.1315   17.815   7.5339 0.6098747 11.08521 
1 1 1   27    2   11 o   17.863   5.4103   16.588   7.5313   19.138   7.7695 -2.549231 10.82063 
1 1 1   27    2   12 o   15.177   4.8270   13.113   6.3478   17.240   7.2736 -4.126935 9.654009 
1 1 1   27    3    0 o   18.236   5.0649   19.957   7.6564   16.515   6.6327 3.441183 10.12980 
1 1 1   27    3    1 o   19.435   5.2472   20.048   7.6757   18.822   7.1565 1.225773 10.49437 
1 1 1   27    3    2 o   15.975   4.5630   15.261   6.0153   16.689   6.8630 -1.427972 9.126064 
1 1 1   27    3    3 o   19.224   4.9353   18.040   6.5186   20.409   7.4118 -2.369505 9.870512 
1 1 1   27    3    4 o   32.256   4.6429   32.950   5.2494   31.562   7.6597 1.387833 9.285881 
1 1 1   27    3    5 o   35.576   4.5493   34.670   5.5575   36.483   7.2041 -1.812840 9.098625 
1 1 1   27    3    6 f   23.551   4.4651   28.300   4.5449   18.802   7.6871 9.498087 8.930203 
1 1 1   27    3    7 o   15.386   4.6482   17.996   6.9798   12.776   6.1405 5.219794 9.296403 
1 1 1   27    3    8 o   22.401   6.0400   22.237   8.7698   22.564   8.3078 -0.3272514 12.08007 
1 1 1   27    3    9 o   21.090   5.8229   18.198   7.8104   23.983   8.6383 -5.785435 11.64575 
1 1 1   27    3   10 o   17.164   5.2197   17.152   7.4018   17.177   7.3617 -0.2521515E-01 10.43940 
1 1 1   27    3   11 o   15.022   4.9123   15.195   6.9268   14.850   6.9674 0.3453712 9.824697 
1 1 1   27    3   12 o   17.991   5.1267   15.285   6.9974   20.696   7.4946 -5.411458 10.25338 
1 1 1   27    3   13 o   17.564   5.2857   20.821   8.3558   14.307   6.4758 6.514266 10.57148 
1 1 1   27    4    0 o   19.960   5.1324   23.313   7.7296   16.608   6.7542 6.704796 10.26483 
1 1 1   27    4    1 o   20.661   5.2646   24.246   8.0110   17.077   6.8327 7.169336 10.52912 
1 1 1   27    4    2 o   15.522   4.6426   15.318   6.6012   15.727   6.5297 -0.4091444 9.285152 
1 1 1   27    4    3 o   13.599   4.2566   12.997   5.6991   14.202   6.3242 -1.205466 8.513227 
1 1 1   27    4    4 o   16.351   4.7761   13.240   5.8379   19.462   7.5606 -6.221836 9.552125 
1 1 1   27    4    5 o   17.923   4.7857   20.798   6.8923   15.047   6.6416 5.751376 9.571500 
1 1 1   27    4    6 o   18.315   4.3940   18.851   5.5830   17.779   6.7868 1.071213 8.788072 
1 1 1   27    4    7 o   15.861   4.6828   15.586   6.5552   16.136   6.6889 -0.5501490 9.365499 
1 1 1   27    4    8 o   14.760   4.5161   12.302   5.7315   17.217   6.9807 -4.915825 9.032156 
1 1 1   27    4    9 o   17.122   5.0187   16.173   7.1301   18.071   7.0649 -1.897928 10.03749 
1 1 1   27    4   10 o   16.082   4.9629   16.464   7.2331   15.699   6.7973 0.7648058 9.925787 
1 1 1   27    4   11 o   15.786   4.9013   14.847   6.8599   16.726   7.0022 -1.879173 9.802529 
1 1 1   27    4   12 o   17.050   5.1654   18.530   7.8428   15.569   6.7244 2.960699 10.33084 
1 1 1   27    4   13 o   19.451   5.5131   23.216   8.5797   15.686   6.9258 7.529420 11.02625 
1 1 1   27    4   14 o   18.968   4.6589   21.155   6.0542   16.781   7.0828 4.373812 9.317711 
1 1 1   27    5    0 o   33.035   4.7161   34.993   7.9692   31.077   5.0457 3.915266 9.432227 
1 1 1   27    5    1 o   18.482   4.8715   24.149   7.9202   12.815   5.6741 11.33385 9.742985 
1 1 1   27    5    2 o   22.788   4.9237   18.234   6.9614   27.342   6.9648 -9.108149 9.847363 
1 1 1   27    5    3 o   20.131   4.6287   18.243   6.3318   22.018   6.7533 -3.775047 9.257386 
1 1 1   27    5    4 o   21.207   4.3920   17.098   5.4395   25.315   6.8972 -8.217356 8.784044 
1 1 1   27    5    5 o   27.417   4.5841   30.834   5.9035   23.999   7.0147 6.834658 9.168273 
1 1 1   27    5    6 o   15.010   4.5176   13.992   6.0416   16.027   6.7183 -2.035027 9.035256 
1 1 1   27    5    7 o   15.591   4.5625   17.632   6.7283   13.549   6.1640 4.082314 9.124982 
1 1 1   27    5    8 o   22.990   4.5661   27.094   5.4205   18.886   7.3495 8.207962 9.132175 
1 1 1   27    5    9 o   22.396   4.7064   24.132   5.9811   20.659   7.2681 3.473444 9.412724 
1 1 1   27    5   10 o   16.175   4.7123   13.089   5.6458   19.262   7.5463 -6.172321 9.424519 
1 1 1   27    5   11 o   15.079   4.9135   11.595   5.2774   18.563   8.2896 -6.968042 9.826964 
1 1 1   27    5   12 o   16.351   5.0941   16.397   7.3313   16.306   7.0746 0.9058380E-01 10.18812 
1 1 1   27    5   13 o   18.202   5.4140   17.672   7.8045   18.733   7.5057 -1.061560 10.82799 
1 1 1   27    5   14 o   20.302   5.0411   23.066   6.9116   17.539   7.3404 5.527418 10.08221 
1 1 1   27    5   15 o   15.091   4.9576   16.641   7.7028   13.541   6.2433 3.100223 9.915258 
1 1 1   27    6    0 o   36.536   4.5343   34.285   7.8192   38.788   4.5936 -4.502502 9.068645 
1 1 1   27    6    1 o   17.209   4.5779   17.082   6.5656   17.337   6.3814 -0.2549248 9.155835 
1 1 1   27    6    2 o   20.449   4.8934   20.199   7.2419   20.700   6.5830 -0.5013409 9.786769 
1 1 1   27    6    3 o   13.959   4.2389   13.767   5.9110   14.152   6.0774 -0.3857803 8.477895 
1 1 1   27    6    4 o   21.649   4.6213   20.629   6.4060   22.670   6.6624 -2.040842 9.242521 
1 1 1   27    6    5 o   16.366   4.3048   17.096   5.8108   15.636   6.3529 1.459953 8.609555 
1 1 1   27    6    6 o   35.187   3.7246   33.270   5.1066   37.105   5.4235 -3.834213 7.449232 
1 1 1   27    6    7 o   20.788   4.7612   16.790   6.0186   24.785   7.3791 -7.994783 9.522319 
1 1 1   27    6    8 o   37.457   3.4885   37.553   4.0978   37.361   5.6468 0.1919670 6.976992 
1 1 1   27    6    9 f   14.942   4.5818   15.862   6.6318   14.021   6.3239 1.841619 9.163622 
1 1 1   27    6   10 o   16.561   4.8949   17.462   7.0583   15.660   6.7838 1.801957 9.789787 
1 1 1   27    6   11 o   15.247   4.4415   16.524   6.3557   13.970   6.2058 2.553150 8.882946 
1 1 1   27    6   12 o   16.073   4.6061   12.447   5.6252   19.699   7.2953 -7.252511 9.212140 
1 1 1   27    6   13 o   17.130   5.2800   17.760   7.8977   16.500   7.0099 1.259972 10.55993 
1 1 1   27    6   14 o   17.350   4.7884   16.929   6.3344   17.771   7.1826 -0.8421383 9.576769 
1 1 1   27    6   15 o   14.061   4.6631   13.970   6.7772   14.152   6.4068 -0.1820440 9.326174 
1 1 1   27    6   16 f   12.365   4.0868   13.355   6.0420   11.375   5.5048 1.980046 8.173696 
1 1 1   27    7    0 o   21.721   4.7396   20.148   7.0910   23.293   6.2908 -3.144527 9.479244 
1 1 1   27    7    1 o   19.444   4.9737   20.210   7.7055   18.678   6.2911 1.532867 9.947448 
1 1 1   27    7    2 o   20.152   4.6465   17.104   6.7923   23.200   6.3424 -6.096142 9.293077 
1 1 1   27    7    3 o   14.121   4.0872   12.204   5.4188   16.037   6.1201 -3.832802 8.174313 
1 1 1   27    7    4 o   13.498   4.1442   11.550   5.2632   15.446   6.4028 -3.896437 8.288377 
1 1 1   27    7    5 o   19.287   4.7881   16.776   6.2645   21.798   7.2429 -5.021976 9.576253 
1 1 1   27    7    6 o   38.052   3.4490   34.994   4.2863   41.110   5.4047 -6.115707 6.898038 
1 1 1   27    7    7 o   20.226   4.8974   23.301   6.7490   17.152   7.0985 6.149014 9.794818 
1 1 1   27    7    8 o   14.776   4.5727   14.483   6.3804   15.069   6.5521 -0.5856962 9.145447 
1 1 1   27    7    9 o   18.073   5.0459   15.466   6.7270   20.680   7.5227 -5.214015 10.09178 
1 1 1   27    7   10 o   14.592   4.5908   16.452   7.0151   12.731   5.9237 3.720584 9.181559 
1 1 1   27    7   11 o   15.116   4.6080   12.473   5.9674   17.759   7.0230 -5.286071 9.215915 
1 1 1   27    7   12 o   21.449   4.9664   24.337   6.3333   18.560   7.6517 5.777411 9.932738 
1 1 1   27    7   13 o   21.141   5.1002   15.721   6.3270   26.562   8.0011 -10.84040 10.20046 
1 1 1   27    7   14 o   25.215   5.6808   21.476   8.7649   28.954   7.2293 -7.477945 11.36165 
1 1 1   27    7   15 o   19.403   5.1174   19.538   6.9125   19.267   7.5478 0.2712440 10.23489 
1 1 1   27    7   16 o   22.493   5.4049   21.948   7.0461   23.037   8.1978 -1.089272 10.80982 
1 1 1   27    7   17 o   33.830   8.0838   36.811   10.502   30.849   12.292 5.962236 16.16757 
1 1 1   27    8    0 o   33.132   3.7131   30.681   6.0190   35.584   4.3499 -4.903692 7.426264 
1 1 1   27    8    1 o   23.285   4.5849   23.682   7.0107   22.887   5.9106 0.7947464 9.169812 
1 1 1   27    8    2 o   20.734   4.9839   20.721   7.4531   20.747   6.6188 -0.2622986E-01 9.967818 
1 1 1   27    8    3 o   28.809   3.8860   34.292   4.2958   23.327   6.4768 10.96464 7.771914 
1 1 1   27    8    4 f   14.066   4.1925   13.706   5.7946   14.426   6.0607 -0.7191525 8.385054 
1 1 1   27    8    5 o   20.247   4.4472   21.844   5.7229   18.650   6.8087 3.193865 8.894384 
1 1 1   27    8    6 o   29.395   4.4540   30.457   5.9287   28.333   6.6487 2.123650 8.908072 
1 1 1   27    8    7 o   23.986   4.9932   24.817   7.0515   23.154   7.0715 1.663313 9.986449 
1 1 1   27    8    8 o   14.193   3.8591   17.938   5.8012   10.449   5.0909 7.489004 7.718203 
1 1 1   27    8    9 o   41.452   3.4887   37.460   4.6251   45.443   5.2241 -7.982571 6.977316 
1 1 1   27    8   10 o   44.168   3.4625   43.763   4.3058   44.573   5.4237 -0.8106003 6.925041 
1 1 1   27    8   11 o   15.991   4.9373   14.839   6.6754   17.143   7.2765 -2.304536 9.874644 
1 1 1   27    8   12 o   16.793   5.2471   16.819   7.6111   16.768   7.2250 0.5126381E-01 10.49427 
1 1 1   27    8   13 o   30.493   4.8135   27.223   6.4184   33.762   7.1752 -6.538334 9.627040 
1 1 1   27    8   14 o   18.550   5.5384   18.680   8.2052   18.421   7.4412 0.2585411 11.07682 
1 1 1   27    8   15 o   14.977   4.6766   14.028   6.1108   15.926   7.0810 -1.898114 9.353219 
1 1 1   27    8   16 o   16.538   5.1810   15.405   7.3744   17.672   7.2795 -2.266649 10.36208 
1 1 1   27    8   17 o   22.874   6.5607   20.427   7.0641   25.322   11.058 -4.894741 13.12142 
1 1 1   27    8   18 o   16.227   4.9148   16.297   6.7432   16.156   7.1519 0.1403389 9.829533 
1 1 1   27    9    0 o   30.004   4.4153   22.562   6.6242   37.446   5.8395 -14.88418 8.830587 
1 1 1   27    9    1 o   40.011   3.5989   36.422   5.8127   43.600   4.2452 -7.177261 7.197841 
1 1 1   27    9    2 o   20.850   4.6445   17.985   7.0885   23.715   6.0032 -5.729912 9.288989 
1 1 1   27    9    3 o   13.018   3.8503   12.380   4.8999   13.655   5.9406 -1.274608 7.700675 
1 1 1   27    9    4 o   15.578   4.3659   15.965   6.1337   15.191   6.2145 0.7737856 8.731706 
1 1 1   27    9    5 o   12.558   3.9893   14.797   6.2580   10.319   4.9492 4.477328 7.978543 
1 1 1   27    9    6 o   24.130   4.1326   23.481   5.2196   24.779   6.4086 -1.297523 8.265228 
1 1 1   27    9    7 o   19.477   4.9113   16.152   6.7499   22.801   7.1359 -6.649494 9.822571 
1 1 1   27    9    8 o   14.478   4.5097   15.175   6.5978   13.780   6.1497 1.394630 9.019419 
1 1 1   27    9    9 o   32.456   4.5533   36.976   5.8664   27.936   6.9652 9.039553 9.106540 
1 1 1   27    9   10 o   25.331   5.1199   31.113   7.0523   19.549   7.4242 11.56381 10.23984 
1 1 1   27    9   11 o   16.777   4.4354   20.499   6.4853   13.054   6.0525 7.445139 8.870858 
1 1 1   27    9   12 o   14.853   4.5253   13.746   5.9595   15.960   6.8116 -2.214379 9.050659 
1 1 1   27    9   13 o   23.756   5.8539   21.899   8.9057   25.612   7.6000 -3.713034 11.70774 
1 1 1   27    9   14 o   17.325   4.8796   18.138   6.7352   16.512   7.0625 1.626526 9.759167 
1 1 1   27    9   15 o   17.931   5.3237   14.960   6.8138   20.902   8.1817 -5.941626 10.64744 
1 1 1   27    9   16 o   15.683   4.8547   14.493   6.3745   16.873   7.3239 -2.379604 9.709463 
1 1 1   27    9   17 o   19.314   5.3451   19.625   7.2689   19.003   7.8386 0.6221848 10.69018 
1 1 1   27    9   18 o   13.729   4.4698   12.133   5.6353   15.326   6.9397 -3.192761 8.939581 
1 1 1   27   10    0 o   23.582   4.5338   23.887   6.3308   23.277   6.4916 0.6100159 9.067518 
1 1 1   27   10    1 o   35.610   3.8405   29.874   6.4579   41.346   4.1586 -11.47203 7.681026 
1 1 1   27   10    2 o   22.704   4.7969   21.229   7.4070   24.178   6.0973 -2.949499 9.593794 
1 1 1   27   10    3 o   22.959   4.8124   20.659   7.4245   25.259   6.1250 -4.599287 9.624892 
1 1 1   27   10    4 o   18.404   4.3949   14.346   6.0861   22.463   6.3420 -8.117029 8.789866 
1 1 1   27   10    5 o   21.724   4.9036   23.477   6.8660   19.971   7.0029 3.505806 9.807253 
1 1 1   27   10    6 o   13.830   4.3245   11.474   5.4454   16.187   6.7195 -4.713355 8.648929 
1 1 1   27   10    7 o   40.860   3.2490   41.768   3.9284   39.953   5.1761 1.815495 6.498049 
1 1 1   27   10    8 o   17.502   4.3372   20.292   5.7656   14.712   6.4810 5.579842 8.674358 
1 1 1   27   10    9 o   33.865   3.7787   30.873   4.9576   36.858   5.7041 -5.985748 7.557384 
1 1 1   27   10   10 o   24.680   4.8282   28.162   5.8438   21.197   7.6874 6.965672 9.656385 
1 1 1   27   10   11 o   17.052   5.0697   16.814   7.1689   17.289   7.1705 -0.4748039 10.13947 
1 1 1   27   10   12 o   41.453   4.4277   48.258   4.5073   34.648   7.6225 13.60979 8.855394 
1 1 1   27   10   13 o   20.352   5.1580   16.128   6.2858   24.577   8.1797 -8.448673 10.31596 
1 1 1   27   10   14 o   15.971   4.8491   15.849   6.4898   16.093   7.2067 -0.2442408 9.698125 
1 1 1   27   10   15 o   29.659   5.1281   18.137   6.8549   41.181   7.6290 -23.04400 10.25623 
1 1 1   27   10   16 o   41.682   4.9116   41.138   5.2568   42.225   8.2981 -1.087257 9.823112 
1 1 1   27   10   17 f   14.950   4.6826   16.170   6.7374   13.731   6.5049 2.439240 9.365159 
1 1 1   27   10   18 o   16.588   5.4278   16.118   7.7398   17.058   7.6119 -0.9402790 10.85568 
1 1 1   27   10   19 o   16.814   5.5097   17.564   8.2479   16.064   7.3075 1.499456 11.01935 
1 1 1   27   11    0 o   18.896   4.2423   18.929   6.3985   18.863   5.5720 0.6673050E-01 8.484583 
1 1 1   27   11    1 o   26.778   4.0713   21.785   6.9748   31.770   4.2016 -9.985014 8.142580 
1 1 1   27   11    2 o   15.766   4.3887   15.701   6.3999   15.831   6.0071 -0.1298838 8.777498 
1 1 1   27   11    3 o   30.277   5.0154   24.852   7.2516   35.702   6.9304 -10.84984 10.03078 
1 1 1   27   11    4 o   42.741   3.3752   39.209   5.1746   46.273   4.3351 -7.063557 6.750471 
1 1 1   27   11    5 o   21.855   4.8329   24.440   6.9545   19.269   6.7128 5.171503 9.665781 
1 1 1   27   11    6 o   21.378   4.8482   25.151   7.0842   17.605   6.6207 7.545988 9.696370 
1 1 1   27   11    7 o   34.642   3.7093   26.310   5.6946   42.974   4.7549 -16.66409 7.418665 
1 1 1   27   11    8 o   15.901   4.5571   15.863   6.1528   15.938   6.7240 -0.7558441E-01 9.114194 
1 1 1   27   11    9 o   16.194   4.7227   13.658   5.8065   18.729   7.4500 -5.071131 9.445491 
1 1 1   27   11   10 o   37.389   4.6338   37.622   6.2299   37.157   6.8612 0.4649048 9.267538 
1 1 1   27   11   11 o   18.426   5.0188   16.436   6.5624   20.416   7.5953 -3.980574 10.03759 
1 1 1   27   11   12 o   19.854   5.1682   15.388   6.4271   24.320   8.0951 -8.931582 10.33631 
1 1 1   27   11   13 o   21.234   5.2598   17.752   6.6449   24.716   8.1553 -6.963888 10.51968 
1 1 1   27   11   14 o   15.602   4.7884   14.167   6.1138   17.038   7.3713 -2.870997 9.576757 
1 1 1   27   11   15 o   48.722   3.9674   48.276   5.2387   49.169   5.9597 -0.8933449 7.934844 
1 1 1   27   11   16 o   46.104   4.2286   46.756   5.3757   45.451   6.5288 1.305218 8.457140 
1 1 1   27   11   17 o   16.517   5.3391   16.476   7.8553   16.557   7.2333 -0.8113289E-01 10.67827 
1 1 1   27   11   18 o   20.043   5.4914   17.677   6.9638   22.408   8.4928 -4.730921 10.98282 
1 1 1   27   11   19 f   15.187   4.8297   12.756   5.9526   17.617   7.6072 -4.861595 9.659368 
1 1 1   27   12    0 o   26.588   4.3091   23.488   6.2349   29.687   5.9498 -6.198875 8.618237 
1 1 1   27   12    1 o   29.418   3.8452   23.313   6.5282   35.523   4.0651 -12.21016 7.690431 
1 1 1   27   12    2 o   15.371   3.8774   13.046   4.5184   17.695   6.3025 -4.649166 7.754817 
1 1 1   27   12    3 o   21.847   3.6571   20.964   4.1935   22.730   5.9926 -1.766226 7.314116 
1 1 1   27   12    4 o   21.953   4.6230   24.053   6.5649   19.853   6.5108 4.199863 9.245946 
1 1 1   27   12    5 o   16.225   4.5816   17.220   6.6927   15.231   6.2586 1.988713 9.163152 
1 1 1   27   12    6 o   17.250   4.6387   20.554   7.1179   13.946   5.9503 6.607728 9.277430 
1 1 1   27   12    7 o   26.995   3.8821   14.811   5.8693   39.179   5.0828 -24.36818 7.764199 
1 1 1   27   12    8 o   13.456   4.1917   12.445   5.5467   14.467   6.2862 -2.022876 8.383472 
1 1 1   27   12    9 o   17.659   5.0028   19.024   7.4003   16.294   6.7341 2.729898 10.00565 
1 1 1   27   12   10 o   53.641   3.4218   52.625   4.3033   54.658   5.3213 -2.033497 6.843578 
1 1 1   27   12   11 o   23.412   4.4719   13.661   5.9309   33.163   6.6944 -19.50195 8.943773 
1 1 1   27   12   12 o   14.532   4.5092   15.173   6.3170   13.890   6.4364 1.282937 9.018347 
1 1 1   27   12   13 o   20.204   4.7217   12.023   5.5614   28.386   7.6321 -16.36230 9.443451 
1 1 1   27   12   14 o   22.045   5.1175   24.280   6.8467   19.809   7.6076 4.470825 10.23490 
1 1 1   27   12   15 o   14.807   4.5475   16.823   6.7117   12.790   6.1379 4.032694 9.095088 
1 1 1   27   12   16 o   24.261   6.3827   22.165   9.4519   26.357   8.5801 -4.191105 12.76546 
1 1 1   27   12   17 o   24.548   5.4438   17.147   7.2057   31.949   8.1621 -14.80177 10.88769 
1 1 1   27   12   18 o   17.145   5.2453   17.003   7.2158   17.286   7.6148 -0.2833500 10.49060 
1 1 1   27   12   19 o   13.991   4.5983   12.305   5.8080   15.677   7.1305 -3.371689 9.196626 
1 1 1   27   13    0 o   13.319   3.8451   12.343   5.3518   14.294   5.5226 -1.951560 7.690282 
1 1 1   27   13    1 o   14.157   3.6028   11.115   4.2596   17.198   5.8116 -6.082928 7.205518 
1 1 1   27   13    2 o   17.047   4.7388   14.588   6.2811   19.505   7.0973 -4.917411 9.477530 
1 1 1   27   13    3 o   19.346   4.8328   20.778   7.5154   17.915   6.0780 2.862549 9.665627 
1 1 1   27   13    4 o   22.760   3.7102   28.292   4.1004   17.229   6.1846 11.06228 7.420394 
1 1 1   27   13    5 o   21.041   4.6059   18.401   6.9223   23.682   6.0777 -5.280556 9.211742 
1 1 1   27   13    6 o   29.925   3.5495   12.501   5.4002   47.349   4.6078 -34.84803 7.098925 
1 1 1   27   13    7 o   26.788   4.3183   20.351   5.8607   33.224   6.3438 -12.87381 8.636669 
1 1 1   27   13    8 o   30.950   5.0901   34.459   6.5222   27.441   7.8165 7.018183 10.18017 
1 1 1   27   13    9 o   17.245   4.5684   17.022   5.8800   17.468   6.9933 -0.4457455 9.136732 
1 1 1   27   13   10 o   18.272   4.8930   15.876   6.2965   20.667   7.4913 -4.790810 9.785970 
1 1 1   27   13   11 o   16.942   5.1292   17.750   7.4653   16.134   7.0360 1.616051 10.25845 
1 1 1   27   13   12 o   14.567   4.5225   13.797   5.9286   15.337   6.8311 -1.539616 9.045008 
1 1 1   27   13   13 o   32.184   4.7916   34.041   5.1608   30.327   8.0749 3.713297 9.583269 
1 1 1   27   13   14 f   44.832   5.6060   37.771   10.031   51.892   5.0090 -14.12091 11.21193 
1 1 1   27   13   15 o   32.915   4.9071   24.055   7.3917   41.776   6.4560 -17.72163 9.814162 
1 1 1   27   13   16 o   18.516   5.2481   14.962   6.6062   22.071   8.1566 -7.108454 10.49628 
1 1 1   27   13   17 o   21.851   5.4310   19.099   7.2522   24.602   8.0863 -5.502935 10.86197 
1 1 1   27   13   18 o   16.138   5.3958   13.354   6.1998   18.922   8.8329 -5.567453 10.79153 
1 1 1   27   13   19 o   12.860   4.3473   12.579   5.9528   13.141   6.3373 -0.5622149 8.694686 
1 1 1   27   13   20 o   17.785   5.3819   17.887   7.4401   17.682   7.7785 0.2055626 10.76379 
1 1 1   27   14    0 o   30.808   3.2915   25.277   5.5291   36.340   3.5730 -11.06303 6.583075 
1 1 1   27   14    1 o   29.952   3.7287   27.166   6.1985   32.738   4.1463 -5.571417 7.457369 
1 1 1   27   14    2 o   15.245   4.1163   11.652   4.7205   18.839   6.7449 -7.186989 8.232617 
1 1 1   27   14    3 o   23.952   3.4179   18.649   5.2985   29.256   4.3191 -10.60696 6.835808 
1 1 1   27   14    4 o   59.195   4.4173   55.402   7.7907   62.988   4.1658 -7.586281 8.834551 
1 1 1   27   14    5 o   45.576   3.3025   32.818   4.6588   58.335   4.6820 -25.51740 6.604931 
1 1 1   27   14    6 o   26.034   4.0036   23.069   5.2812   28.999   6.0185 -5.930420 8.007105 
1 1 1   27   14    7 o   24.966   4.2709   20.123   5.7043   29.809   6.3578 -9.685749 8.541707 
1 1 1   27   14    8 o   41.990   4.0169   42.484   5.6160   41.496   5.7449 0.9872246 8.033836 
1 1 1   27   14    9 o   13.888   4.2393   14.517   5.9654   13.259   6.0251 1.257712 8.478614 
1 1 1   27   14   10 o   18.237   4.8392   17.061   6.4792   19.412   7.1898 -2.350616 9.678464 
1 1 1   27   14   11 o   26.611   4.5670   31.651   5.0880   21.572   7.5855 10.07952 9.133920 
1 1 1   27   14   12 o   23.509   4.9382   16.798   6.4529   30.219   7.4768 -13.42097 9.876410 
1 1 1   27   14   13 o   22.588   5.2802   21.465   7.0426   23.711   7.8693 -2.246393 10.56046 
1 1 1   27   14   14 o   15.482   4.7688   16.011   6.5928   14.952   6.8920 1.058487 9.537503 
1 1 1   27   14   15 o   18.711   5.0820   14.801   6.3246   22.620   7.9566 -7.819137 10.16400 
1 1 1   27   14   16 o   20.847   5.4116   21.407   7.3833   20.286   7.9139 1.121044 10.82329 
1 1 1   27   14   17 o   19.037   5.2633   20.819   7.2310   17.254   7.6501 3.565760 10.52667 
1 1 1   27   14   18 o   17.536   5.3121   16.701   7.0683   18.372   7.9316 -1.671125 10.62412 
1 1 1   27   14   19 o   12.626   4.2562   12.883   6.0146   12.369   6.0237 0.5138502 8.512383 
1 1 1   27   14   20 o   16.441   5.1658   16.344   7.0460   16.537   7.5560 -0.1931343 10.33150 
1 1 1   27   15    0 o   28.190   3.8568   18.306   6.6622   38.074   3.8878 -19.76820 7.713591 
1 1 1   27   15    1 o   36.155   4.0218   22.560   4.4594   49.750   6.6944 -27.18914 8.043645 
1 1 1   27   15    2 o   18.404   3.7284   14.826   5.0327   21.982   5.5025 -7.155584 7.456880 
1 1 1   27   15    3 o   20.037   4.5397   22.707   6.6572   17.367   6.1739 5.340284 9.079329 
1 1 1   27   15    4 o   42.189   2.9611   41.993   3.5026   42.386   4.7754 -0.3935013 5.922213 
1 1 1   27   15    5 o   23.743   3.6551   22.523   5.0648   24.963   5.2713 -2.439331 7.310168 
1 1 1   27   15    6 o   14.859   3.9949   16.051   5.5667   13.666   5.7313 2.385329 7.989802 
1 1 1   27   15    7 o   13.372   3.9774   10.890   4.9246   15.855   6.2473 -4.964690 7.954859 
1 1 1   27   15    8 o   12.740   3.9292   12.428   5.4073   13.051   5.7021 -0.6224766 7.858310 
1 1 1   27   15    9 o   22.395   4.5146   23.245   5.9692   21.545   6.7746 1.700375 9.029206 
1 1 1   27   15   10 f   14.442   4.2660   13.917   5.7429   14.967   6.3097 -1.049685 8.531936 
1 1 1   27   15   11 o   24.039   4.9649   27.299   6.2318   20.778   7.7309 6.520504 9.929821 
1 1 1   27   15   12 o   35.700   4.3222   40.305   4.9051   31.095   7.1181 9.210306 8.644473 
1 1 1   27   15   13 o   43.079   3.8959   44.537   4.7235   41.621   6.1968 2.915623 7.791816 
1 1 1   27   15   14 o   16.884   4.8249   14.063   6.0507   19.704   7.5172 -5.641511 9.649884 
1 1 1   27   15   15 o   22.378   4.8182   14.195   6.1993   30.562   7.3775 -16.36642 9.636300 
1 1 1   27   15   16 o   18.780   5.0463   12.052   5.6371   25.508   8.3716 -13.45607 10.09258 
1 1 1   27   15   17 o   17.586   5.7974   13.553   6.0365   21.619   9.8994 -8.065795 11.59471 
1 1 1   27   15   18 o   19.643   5.2677   15.396   6.5287   23.891   8.2687 -8.495395 10.53547 
1 1 1   27   15   19 o   17.399   5.5970   15.782   7.6391   19.015   8.1823 -3.233059 11.19396 
1 1 1   27   15   20 o   15.938   5.0681   15.553   6.8905   16.323   7.4340 -0.7704601 10.13625 
1 1 1   27   16    0 o   30.541   4.0740   21.273   6.9995   39.809   4.1711 -18.53608 8.148060 
1 1 1   27   16    1 o   22.176   4.2851   16.554   4.6932   27.797   7.1710 -11.24302 8.570219 
1 1 1   27   16    2 f   21.569   3.3526   14.948   4.9934   28.190   4.4749 -13.24250 6.705186 
1 1 1   27   16    3 o   15.054   3.9718   13.938   5.2023   16.170   6.0029 -2.231812 7.943505 
1 1 1   27   16    4 o   14.402   4.2738   14.520   6.3240   14.284   5.7505 0.2360153 8.547640 
1 1 1   27   16    5 o   16.391   4.5038   15.437   6.6025   17.346   6.1273 -1.908927 9.007593 
1 1 1   27   16    6 o   23.578   4.3121   18.043   5.7455   29.113   6.4317 -11.06966 8.624249 
1 1 1   27   16    7 f   13.088   3.9100   12.004   5.1024   14.173   5.9261 -2.169159 7.820000 
1 1 1   27   16    8 o   16.903   4.1948   12.787   5.3566   21.019   6.4570 -8.231910 8.389600 
1 1 1   27   16    9 o   24.917   4.6075   23.941   6.2293   25.893   6.7906 -1.952042 9.215045 
1 1 1   27   16   10 o   31.928   3.8576   34.108   4.7174   29.748   6.1049 4.360619 7.715149 
1 1 1   27   16   11 o   17.581   4.6384   15.192   6.1469   19.969   6.9480 -4.776781 9.276745 
1 1 1   27   16   12 o   28.317   4.6034   23.012   6.8647   33.623   6.1353 -10.61095 9.206832 
1 1 1   27   16   13 o   57.322   3.6172   53.943   4.7045   60.700   5.4957 -6.757061 7.234325 
1 1 1   27   16   14 f   29.157   4.4303   32.866   5.3282   25.449   7.0797 7.417877 8.860695 
1 1 1   27   16   15 f   16.819   4.9655   15.479   6.3639   18.159   7.6239 -2.679194 9.930907 
1 1 1   27   16   16 o   18.051   5.0920   18.444   6.8779   17.659   7.5105 0.7853565 10.18396 
1 1 1   27   16   17 o   17.583   5.1135   13.755   6.1724   21.411   8.1543 -7.656382 10.22701 
1 1 1   27   16   18 o   18.368   5.2425   13.453   6.1658   23.282   8.4805 -9.828846 10.48508 
1 1 1   27   16   19 o   18.459   5.2608   15.680   6.7563   21.238   8.0658 -5.557895 10.52160 
1 1 1   27   16   20 f   14.139   4.5946   14.650   6.4892   13.628   6.5062 1.022032 9.189130 
1 1 1   27   17    0 o   27.994   2.7946   25.948   3.4904   30.039   4.3655 -4.090591 5.589261 
1 1 1   27   17    1 o   35.596   2.6092   32.160   3.6712   39.031   3.7086 -6.871090 5.218377 
1 1 1   27   17    2 o   16.762   3.6453   13.933   4.9886   19.591   5.3167 -5.658466 7.290606 
1 1 1   27   17    3 o   13.895   3.7034   15.230   5.2189   12.561   5.2558 2.668381 7.406793 
1 1 1   27   17    4 o   14.886   3.8104   15.553   5.2549   14.218   5.5195 1.334154 7.620897 
1 1 1   27   17    5 o   14.893   4.5716   9.9666   4.5128   19.820   7.9520 -9.852904 9.143264 
1 1 1   27   17    6 o   13.206   3.8584   10.930   4.7642   15.482   6.0706 -4.551226 7.716832 
1 1 1   27   17    7 o   17.045   4.5374   13.967   5.7216   20.123   7.0439 -6.155453 9.074877 
1 1 1   27   17    8 o   15.684   4.2676   11.948   5.2982   19.421   6.6917 -7.473740 8.535213 
1 1 1   27   17    9 o   23.828   4.4200   21.839   6.1870   25.817   6.3141 -3.977669 8.840032 
1 1 1   27   17   10 o   12.992   4.0431   12.019   5.3552   13.964   6.0587 -1.944958 8.086179 
1 1 1   27   17   11 o   24.197   4.7591   21.604   6.6380   26.790   6.8216 -5.185631 9.518258 
1 1 1   27   17   12 o   13.179   4.1979   12.439   5.7008   13.919   6.1635 -1.480341 8.395755 
1 1 1   27   17   13 o   22.125   4.5184   14.550   6.2243   29.700   6.5515 -15.14969 9.036859 
1 1 1   27   17   14 o   15.586   6.5195  ?   ?    15.586   6.5195      ?      ? 
1 1 1   27   17   15 o   33.782   5.6823   29.294   9.9384   38.269   5.5121 -8.975212 11.36462 
1 1 1   27   17   16 o   41.142   3.9493   48.337   4.8838   33.947   6.2077 14.39040 7.898540 
1 1 1   27   17   17 o   29.226   4.7469   33.169   6.0154   25.283   7.3448 7.885593 9.493783 
1 1 1   27   17   18 o   12.411   4.1133   13.319   6.1226   11.503   5.4945 1.815848 8.226530 
1 1 1   27   17   19 o   13.927   4.5005   15.139   6.8746   12.714   5.8102 2.424704 9.001087 
1 1 1   27   17   20 o   17.980   5.7838   15.195   6.6592   20.765   9.4585 -5.569933 11.56754 
1 1 1   27   18    0 o   9.4350   2.9487   9.6812   4.3105   9.1887   4.0247 0.4924574 5.897383 
1 1 1   27   18    1 o   14.896   3.8872   19.796   6.4065   9.9962   4.4042 9.799891 7.774383 
1 1 1   27   18    2 o   17.365   3.7365   14.536   5.1607   20.194   5.4050 -5.658769 7.473068 
1 1 1   27   18    3 o   23.966   3.3741   16.630   5.5514   31.303   3.8366 -14.67301 6.748125 
1 1 1   27   18    4 f   17.270   3.9107   17.375   5.3535   17.165   5.7022 0.2102070 7.821446 
1 1 1   27   18    5 o   13.772   4.1377   11.631   4.9067   15.913   6.6638 -4.281975 8.275423 
1 1 1   27   18    6 o   12.558   3.8206   12.021   5.1564   13.095   5.6391 -1.074290 7.641178 
1 1 1   27   18    7 o   17.306   4.2254   19.063   5.9564   15.548   5.9948 3.515491 8.450832 
1 1 1   27   18    8 o   19.934   4.3546   15.178   5.9917   24.689   6.3207 -9.510161 8.709291 
1 1 1   27   18    9 o   27.157   4.2977   22.450   6.3775   31.864   5.7628 -9.414463 8.595441 
1 1 1   27   18   10 o   27.268   4.6213   28.498   5.5714   26.037   7.3746 2.460495 9.242606 
1 1 1   27   18   11 o   35.233   4.0771   37.541   4.5277   32.925   6.7817 4.616554 8.154284 
1 1 1   27   18   12 o   21.446   4.6328   26.091   6.4624   16.800   6.6400 9.290316 9.265656 
1 1 1   27   18   13 o   55.193   3.2624   52.582   4.3859   57.803   4.8309 -5.220596 6.524859 
1 1 1   27   18   14 o   16.149   4.6474   15.397   6.4788   16.901   6.6648 -1.503855 9.294849 
1 1 1   27   18   15 o   18.140   4.8008   17.603   6.8722   18.677   6.7055 -1.074831 9.601598 
1 1 1   27   18   16 o   17.085   4.5760   13.308   6.0649   20.862   6.8539 -7.553585 9.151981 
1 1 1   27   18   17 o   16.280   4.2398   10.744   5.2145   21.816   6.6867 -11.07195 8.479609 
1 1 1   27   18   18 o   30.308   4.7085   36.570   5.8101   24.046   7.4110 12.52357 9.417012 
1 1 1   27   18   19 o   16.556   4.6973   14.586   6.4545   18.526   6.8262 -3.939910 9.394553 
1 1 1   27   18   20 o   13.703   4.4070   14.721   6.5461   12.684   5.9021 2.036989 8.814033 
1 1 1   27   19    0 o   12.126   3.3176   12.714   4.8417   11.538   4.5369 1.176319 6.635199 
1 1 1   27   19    1 o   12.725   3.4253   11.210   4.8311   14.240   4.8571 -3.030723 6.850651 
1 1 1   27   19    2 o   12.138   3.5149   12.235   5.0672   12.042   4.8726 0.1931791 7.029850 
1 1 1   27   19    3 o   11.187   3.3736   9.3077   4.4362   13.067   5.0837 -3.759370 6.747153 
1 1 1   27   19    4 o   23.895   3.9132   22.813   5.6370   24.976   5.4293 -2.163473 7.826461 
1 1 1   27   19    5 o   17.274   3.9981   13.032   5.5785   21.517   5.7288 -8.485235 7.996139 
1 1 1   27   19    6 o   29.102   3.7918   26.837   5.9622   31.367   4.6864 -4.529552 7.583571 
1 1 1   27   19    7 o   24.834   4.7689   26.084   7.5972   23.584   5.7666 2.499590 9.537898 
1 1 1   27   19    8 o   18.346   4.2484   13.892   5.9369   22.800   6.0785 -8.907817 8.496763 
1 1 1   27   19    9 o   14.911   4.3028   11.223   5.2947   18.600   6.7841 -7.376992 8.605689 
1 1 1   27   19   10 o   15.350   4.4934   12.973   5.8804   17.727   6.7958 -4.754103 8.986704 
1 1 1   27   19   11 o   15.177   4.5370   15.334   6.4623   15.021   6.3699 0.3127127 9.073986 
1 1 1   27   19   12 o   37.037   4.4433   21.754   7.5923   52.320   4.6183 -30.56606 8.886631 
1 1 1   27   19   13 o   27.161   4.2196   14.590   6.4652   39.731   5.4242 -25.14042 8.439247 
1 1 1   27   19   14 o   18.941   4.8112   13.145   6.0663   24.737   7.4693 -11.59192 9.622429 
1 1 1   27   19   15 o   15.195   4.5978   18.035   7.3421   12.354   5.5364 5.681516 9.195546 
1 1 1   27   19   16 o   17.081   4.9165   15.822   6.8811   18.341   7.0240 -2.518872 9.832930 
1 1 1   27   19   17 o   14.784   4.5715   13.496   6.3330   16.072   6.5944 -2.575781 9.142941 
1 1 1   27   19   18 f   17.677   5.0177   17.816   7.4112   17.538   6.7663 0.2783985 10.03535 
1 1 1   27   19   19 o   14.623   4.6659   17.106   7.3785   12.139   5.7133 4.966774 9.331877 
1 1 1   27   19   20 o   16.138   4.9846   16.998   7.5337   15.277   6.5290 1.720442 9.969151 
1 1 1   27   20    0 o   18.490   3.3604   18.533   4.9303   18.448   4.5675 0.8509445E-01 6.720855 
1 1 1   27   20    1 o   12.497   3.2886   15.135   5.0604   9.8581   4.2014 5.277365 6.577148 
1 1 1   27   20    2 o   13.975   3.7297   13.895   5.5916   14.054   4.9374 -0.1594419 7.459458 
1 1 1   27   20    3 o   15.024   3.9482   15.809   6.0290   14.239   5.0995 1.570498 7.896441 
1 1 1   27   20    4 o   17.455   4.1633   15.990   6.0246   18.920   5.7478 -2.930054 8.326689 
1 1 1   27   20    5 o   29.762   3.5793   31.557   5.0863   27.968   5.0374 3.589914 7.158575 
1 1 1   27   20    6 o   25.415   4.1326   28.790   5.6373   22.040   6.0444 6.749874 8.265223 
1 1 1   27   20    7 o   13.948   4.0133   12.122   5.4571   15.774   5.8862 -3.651985 8.026682 
1 1 1   27   20    8 o   14.251   4.3063   15.084   6.3955   13.418   5.7684 1.666257 8.612597 
1 1 1   27   20    9 o   13.114   4.0963   14.601   6.2390   11.627   5.3096 2.974144 8.192520 
1 1 1   27   20   10 o   14.218   4.3025   12.720   5.8135   15.716   6.3443 -2.996119 8.605000 
1 1 1   27   20   11 o   20.334   5.3698   18.247   7.6503   22.421   7.5374 -4.174028 10.73965 
1 1 1   27   20   12 o   40.714   4.0569   40.448   5.9090   40.980   5.5604 -0.5310593 8.113778 
1 1 1   27   20   13 o   21.064   4.9635   17.823   7.2526   24.305   6.7784 -6.482162 9.927077 
1 1 1   27   20   14 o   17.385   4.5701   12.361   5.8087   22.409   7.0572 -10.04798 9.140267 
1 1 1   27   20   15 o   16.398   4.6586   11.919   5.7458   20.876   7.3346 -8.956827 9.317218 
1 1 1   27   20   16 o   34.670   4.4957   39.271   5.9693   30.069   6.7240 9.202597 8.991382 
1 1 1   27   20   17 o   31.648   5.1971   33.822   7.0306   29.473   7.6558 4.349678 10.39425 
1 1 1   27   20   18 o   16.001   4.8474   14.188   6.5789   17.814   7.1209 -3.625402 9.694860 
1 1 1   27   20   19 o   29.201   5.3147   32.454   7.9822   25.948   7.0193 6.506269 10.62948 
1 1 1   27   21    0 o   17.444   4.0355   17.351   4.8766   17.537   6.4312 -0.1858482 8.071048 
1 1 1   27   21    1 o   13.131   3.5509   13.709   5.1926   12.554   4.8449 1.154395 7.101805 
1 1 1   27   21    2 o   11.777   3.3556   13.588   5.1609   9.9669   4.2901 3.620889 6.711198 
1 1 1   27   21    3 o   12.302   3.6404   14.230   5.7597   10.374   4.4539 3.856126 7.280891 
1 1 1   27   21    4 o   27.638   4.2546   30.270   4.5840   25.007   7.1690 5.263062 8.509225 
1 1 1   27   21    5 o   28.891   4.9384   30.908   8.8369   26.873   4.4114 4.035147 9.876762 
1 1 1   27   21    6 o   17.527   3.7547   10.711   4.9546   24.343   5.6429 -13.63240 7.509335 
1 1 1   27   21    7 o   21.536   3.6924   12.432   5.5280   30.641   4.8967 -18.20877 7.384880 
1 1 1   27   21    8 o   15.666   4.2958   15.329   6.1284   16.003   6.0215 -0.6742105 8.591569 
1 1 1   27   21    9 o   20.451   5.1031   20.759   7.9051   20.143   6.4559 0.6160851 10.20629 
1 1 1   27   21   10 o   23.789   4.9685   23.917   7.2225   23.661   6.8249 0.2558174 9.936953 
1 1 1   27   21   11 o   18.055   4.9233   17.023   7.0216   19.087   6.9031 -2.064425 9.846578 
1 1 1   27   21   12 o   20.150   4.8418   16.164   6.8833   24.135   6.8112 -7.970688 9.683583 
1 1 1   27   21   13 o   20.059   4.6189   12.896   6.0136   27.223   7.0124 -14.32731 9.237778 
1 1 1   27   21   14 o   26.994   5.3340   27.520   7.8702   26.469   7.2019 1.051237 10.66806 
1 1 1   27   21   15 o   25.068   5.5066   23.673   8.0724   26.463   7.4918 -2.789986 11.01320 
1 1 1   27   21   16 o   23.431   4.8658   16.458   7.1644   30.404   6.5860 -13.94630 9.731541 
1 1 1   27   21   17 o   13.221   4.2781   12.225   5.8176   14.217   6.2742 -1.991335 8.556267 
1 1 1   27   21   18 o   14.929   4.5525   12.037   5.8243   17.820   6.9985 -5.783633 9.105042 
1 1 1   27   21   19 o   16.900   5.4790   18.217   8.7445   15.582   6.6037 2.635041 10.95794 
1 1 1   27   22    0 f   16.876   3.7875   15.917   5.7159   17.834   4.9708 -1.917186 7.575026 
1 1 1   27   22    1 o   14.507   4.0600   13.580   4.9301   15.434   6.4519 -1.853951 8.119959 
1 1 1   27   22    2 o   13.655   3.5209   11.197   4.7484   16.114   5.2001 -4.917110 7.041880 
1 1 1   27   22    3 o   14.678   3.9114   16.457   6.2806   12.900   4.6636 3.557753 7.822764 
1 1 1   27   22    4 o   11.856   3.4174   10.734   4.8138   12.979   4.8521 -2.244892 6.834890 
1 1 1   27   22    5 o   12.143   3.6201   13.000   5.4511   11.286   4.7650 1.713527 7.240106 
1 1 1   27   22    6 o   16.930   4.5961   10.047   4.8054   23.812   7.8360 -13.76515 9.192137 
1 1 1   27   22    7 o   15.146   4.6090   16.121   7.1769   14.170   5.7848 1.950851 9.217998 
1 1 1   27   22    8 o   17.656   4.4628   18.841   6.4127   16.470   6.2084 2.371353 8.925591 
1 1 1   27   22    9 f   14.773   4.4647   14.538   6.2390   15.009   6.3883 -0.4709005 8.929453 
1 1 1   27   22   10 o   13.673   4.2444   15.954   6.6175   11.392   5.3167 4.562199 8.488776 
1 1 1   27   22   11 o   24.447   4.6917   19.006   7.0873   29.888   6.1498 -10.88224 9.383487 
1 1 1   27   22   12 o   18.748   4.8709   18.037   7.1073   19.459   6.6625 -1.422127 9.741808 
1 1 1   27   22   13 o   15.713   4.5072   12.532   5.8773   18.895   6.8350 -6.363559 9.014426 
1 1 1   27   22   14 o   15.708   4.7153   15.629   6.7950   15.788   6.5396 -0.1592894 9.430661 
1 1 1   27   22   15 o   15.655   4.9857   15.600   6.6517   15.710   7.4287 -0.1100798 9.971476 
1 1 1   27   22   16 o   14.420   4.8627   12.242   5.7695   16.597   7.8293 -4.355122 9.725469 
1 1 1   27   22   17 o   18.311   5.8078   21.012   9.5352   15.610   6.6334 5.402564 11.61563 
1 1 1   27   22   18 o   15.403   4.8109   16.171   7.1641   14.635   6.4231 1.535970 9.621831 
1 1 1   27   23    0 f   13.921   3.4015   12.026   4.7642   15.817   4.8563 -3.790795 6.803020 
1 1 1   27   23    1 o   13.934   3.5461   12.906   4.9869   14.962   5.0427 -2.056554 7.092131 
1 1 1   27   23    2 o   15.888   3.5946   12.879   4.9521   18.897   5.2116 -6.017997 7.189174 
1 1 1   27   23    3 o   16.195   3.7187   14.945   5.3831   17.445   5.1321 -2.500136 7.437443 
1 1 1   27   23    4 o   19.547   3.6347   16.893   5.5404   22.201   4.7061 -5.308273 7.269402 
1 1 1   27   23    5 f   12.775   3.6945   13.086   5.4011   12.463   5.0423 0.6229706 7.388915 
1 1 1   27   23    6 o   13.974   4.2401   14.635   6.7482   13.313   5.1355 1.322420 8.480126 
1 1 1   27   23    7 o   23.740   4.3903   25.306   6.3160   22.174   6.0998 3.131649 8.780625 
1 1 1   27   23    8 o   17.102   4.5371   18.462   6.7370   15.742   6.0789 2.720215 9.074153 
1 1 1   27   23    9 o   14.319   4.3170   12.776   5.7811   15.862   6.4129 -3.085402 8.633967 
1 1 1   27   23   10 o   24.851   5.2360   29.175   7.7508   20.527   7.0418 8.648037 10.47199 
1 1 1   27   23   11 f   13.248   4.2214   12.972   5.9035   13.524   6.0355 -0.5520658 8.442724 
1 1 1   27   23   12 o   14.568   4.5036   14.303   6.4079   14.833   6.3299 -0.5306025 9.007188 
1 1 1   27   23   13 o   15.746   4.5942   14.365   6.3932   17.127   6.5996 -2.761967 9.188452 
1 1 1   27   23   14 o   13.598   4.2736   12.606   5.9034   14.590   6.1810 -1.983661 8.547199 
1 1 1   27   23   15 o   14.609   4.9741   17.632   8.3128   11.586   5.4650 6.046172 9.948276 
1 1 1   27   23   16 o   16.676   4.8361   17.354   6.9913   15.999   6.6839 1.354306 9.672274 
1 1 1   27   23   17 o   17.141   4.9851   17.324   7.2352   16.957   6.8598 0.3673973 9.970203 
1 1 1   27   24    0 o   11.550   4.7085   11.550   4.7085  ?   ?       ?      ? 
1 1 1   27   24    1 o   15.151   3.6262   16.427   5.1992   13.874   5.0563 2.552195 7.252449 
1 1 1   27   24    2 o   14.122   3.6163   15.279   5.2112   12.966   5.0153 2.312983 7.232573 
1 1 1   27   24    3 o   23.383   4.5833   20.879   5.1652   25.886   7.5727 -5.006245 9.166516 
1 1 1   27   24    4 o   13.554   3.6931   13.548   5.1887   13.559   5.2567 -0.1132202E-01 7.386159 
1 1 1   27   24    5 o   13.262   4.1445   12.109   5.1502   14.415   6.4947 -2.305839 8.288909 
1 1 1   27   24    6 o   17.580   3.8476   20.546   5.7190   14.614   5.1488 5.932082 7.695288 
1 1 1   27   24    7 o   16.218   4.3526   17.926   6.7056   14.510   5.5513 3.416567 8.705289 
1 1 1   27   24    8 f   17.845   3.5856   10.634   5.0018   25.055   5.1389 -14.42096 7.171243 
1 1 1   27   24    9 o   16.234   4.5261   16.773   6.5747   15.695   6.2222 1.077398 9.052187 
1 1 1   27   24   10 o   24.840   4.6177   19.198   7.1060   30.482   5.8989 -11.28371 9.235400 
1 1 1   27   24   11 o   15.920   4.8965   16.129   7.1359   15.710   6.7070 0.4188538 9.793074 
1 1 1   27   24   12 o   14.026   4.3897   14.875   6.3847   13.177   6.0259 1.697915 8.779315 
1 1 1   27   24   13 o   13.334   4.2702   14.403   6.4665   12.266   5.5788 2.137035 8.540437 
1 1 1   27   24   14 o   15.641   4.7004   15.385   6.8186   15.896   6.4715 -0.5115538 9.400711 
1 1 1   27   24   15 o   15.259   4.5374   14.406   6.4192   16.111   6.4145 -1.705538 9.074812 
1 1 1   27   24   16 o   16.030   4.7317   16.120   6.9248   15.940   6.4500 0.1799078 9.463387 
1 1 1   27   25    1 o   15.531   3.6623   14.990   5.0538   16.071   5.3017 -1.081633 7.324539 
1 1 1   27   25    2 o   14.781   3.8257   14.736   5.3780   14.826   5.4426 -0.8990765E-01 7.651473 
1 1 1   27   25    3 o   16.372   3.5285   12.319   4.9819   20.425   4.9981 -8.106085 7.056915 
1 1 1   27   25    4 o   11.556   3.5614   11.459   4.9216   11.654   5.1490 -0.1949959 7.122841 
1 1 1   27   25    5 o   13.234   3.7294   10.928   4.9032   15.541   5.6208 -4.612991 7.458884 
1 1 1   27   25    6 o   19.298   3.9788   16.586   5.7599   22.011   5.4905 -5.425480 7.957506 
1 1 1   27   25    7 o   13.336   3.7263   10.972   4.9912   15.700   5.5344 -4.728103 7.452620 
1 1 1   27   25    8 o   13.446   4.0206   13.969   5.9157   12.922   5.4466 1.046085 8.041177 
1 1 1   27   25    9 o   13.563   3.9401   11.343   5.2010   15.783   5.9201 -4.439547 7.880209 
1 1 1   27   25   10 f   14.266   4.2291   16.124   6.2925   12.407   5.6520 3.716876 8.458126 
1 1 1   27   25   11 o   14.382   4.3551   14.535   6.1104   14.229   6.2072 0.3058920 8.710125 
1 1 1   27   25   12 o   11.622   3.8275   10.698   5.1012   12.547   5.7075 -1.849540 7.654916 
1 1 1   27   25   13 o   13.211   4.3141   11.273   5.3641   15.149   6.7581 -3.876271 8.628174 
1 1 1   27   25   14 o   14.853   4.7039   15.472   6.7196   14.233   6.5843 1.238289 9.407815 
1 1 1   27   26    5 o   13.391   3.7513   10.809   4.8111   15.972   5.7569 -5.163477 7.502560 
1 1 1   27   26    6 o   20.662   4.4707   24.045   6.9518   17.279   5.6232 6.766178 8.941395 
1 1 1   27   26    7 o   16.170   4.1334   12.306   5.3854   20.035   6.2720 -7.728497 8.266783 
1 1 1   27   26    8 o   13.213   4.0857   15.932   6.6706   10.495   4.7198 5.437279 8.171467 
1 1 1   27   26    9 o   14.778   3.7035   10.686   4.8674   18.870   5.5831 -8.183154 7.406917 
1 1 1   27   26   10 o   12.807   4.2677   14.683   6.9383   10.931   4.9711 3.751420 8.535346 
1 1 1   27   26   11 o   12.548   3.9181   11.305   5.3485   13.792   5.7272 -2.487021 7.836301 
1 1 1   27   26   12 o   17.342   4.8992   18.406   7.0090   16.278   6.8470 2.128241 9.798335 
1 1 1   28    1    0 o   19.018   5.5273   14.599   6.3687   23.437   9.0356 -8.838250 11.05451 
1 1 1   28    1    1 o   20.285   5.1811   19.667   7.2333   20.902   7.4199 -1.234541 10.36225 
1 1 1   28    1    2 f   17.964   4.6505   15.947   5.5541   19.981   7.4605 -4.034637 9.300911 
1 1 1   28    1    3 o   15.764   4.9708   13.969   6.6615   17.558   7.3798 -3.589418 9.941676 
1 1 1   28    1    4 o   18.316   5.5191   18.384   8.0125   18.248   7.5922 0.1364155 11.03818 
1 1 1   28    1    5 o   15.965   5.2678   14.695   6.7166   17.235   8.1169 -2.540093 10.53552 
1 1 1   28    2    0 o   16.531   4.7534   16.335   6.6554   16.727   6.7884 -0.3919334 9.506724 
1 1 1   28    2    1 o   15.782   4.7978   15.416   6.8315   16.148   6.7385 -0.7317352 9.595692 
1 1 1   28    2    2 o   15.461   5.0398   15.578   7.0598   15.343   7.1944 0.2348070 10.07967 
1 1 1   28    2    3 o   20.349   5.5751   17.340   7.6385   23.358   8.1229 -6.018587 11.15025 
1 1 1   28    2    4 o   16.513   5.2069   17.256   7.6883   15.770   7.0240 1.486879 10.41375 
1 1 1   28    2    5 o   20.707   4.6788   12.289   5.2628   29.125   7.7374 -16.83659 9.357553 
1 1 1   28    2    6 f   15.201   4.9411   15.532   7.1361   14.871   6.8361 0.6608458 9.882133 
1 1 1   28    2    7 o   14.958   4.9240   14.698   6.9173   15.218   7.0095 -0.5205040 9.847983 
1 1 1   28    3    0 o   19.345   4.8639   16.771   6.7290   21.919   7.0249 -5.147930 9.727748 
1 1 1   28    3    1 o   15.454   4.8359   14.136   6.5471   16.773   7.1190 -2.636937 9.671885 
1 1 1   28    3    2 o   21.509   5.5736   20.822   8.0916   22.196   7.6674 -1.373362 11.14728 
1 1 1   28    3    3 o   27.921   6.0050   30.931   8.9599   24.912   7.9974 6.018810 12.00992 
1 1 1   28    3    4 o   21.732   5.6836   26.922   8.7991   16.541   7.1965 10.38097 11.36721 
1 1 1   28    3    5 o   19.882   5.3418   19.236   6.9821   20.528   8.0863 -1.291599 10.68356 
1 1 1   28    3    6 o   22.951   5.3002   25.561   6.9981   20.342   7.9621 5.219210 10.60038 
1 1 1   28    3    7 o   17.655   5.3798   16.415   7.4551   18.894   7.7582 -2.478439 10.75954 
1 1 1   28    3    8 o   18.903   5.1835   16.270   6.2922   21.536   8.2392 -5.265848 10.36704 
1 1 1   28    3    9 o   22.060   6.2082   21.560   8.8480   22.559   8.7108 -0.9987049 12.41630 
1 1 1   28    4    0 o   47.154   4.5183   51.115   7.1028   43.192   5.5868 7.923481 9.036689 
1 1 1   28    4    1 o   16.163   4.7428   15.182   6.7948   17.144   6.6186 -1.962137 9.485527 
1 1 1   28    4    2 o   19.345   4.9789   17.207   7.3889   21.482   6.6755 -4.274464 9.957767 
1 1 1   28    4    3 o   22.779   5.3973   24.083   8.0571   21.475   7.1839 2.607700 10.79464 
1 1 1   28    4    4 f   17.280   4.9963   18.511   7.4052   16.049   6.7094 2.461523 9.992628 
1 1 1   28    4    5 o   15.723   4.4448   11.610   5.4607   19.835   7.0146 -8.225177 8.889552 
1 1 1   28    4    6 o   13.745   4.3578   12.031   5.6425   15.459   6.6426 -3.428401 8.715624 
1 1 1   28    4    7 o   16.485   4.8555   16.500   6.7965   16.469   6.9363 0.3128624E-01 9.711006 
1 1 1   28    4    8 o   12.544   4.0586   10.498   4.8625   14.591   6.4996 -4.092834 8.117152 
1 1 1   28    4    9 o   14.334   4.6142   14.444   6.6675   14.224   6.3803 0.2204685 9.228445 
1 1 1   28    4   10 o   17.804   5.5615   17.036   7.3887   18.572   8.3144 -1.535419 11.12306 
1 1 1   28    4   11 o   18.206   4.7419   19.958   6.1647   16.454   7.2070 3.504118 9.483895 
1 1 1   28    5    0 o   34.061   4.5539   38.504   6.9333   29.618   5.9061 8.885712 9.107824 
1 1 1   28    5    1 o   21.069   5.1341   22.352   7.8164   19.786   6.6587 2.565695 10.26812 
1 1 1   28    5    2 o   21.064   5.0698   20.404   7.5273   21.724   6.7936 -1.319855 10.13965 
1 1 1   28    5    3 o   24.333   5.1084   22.069   7.5157   26.597   6.9208 -4.527966 10.21684 
1 1 1   28    5    4 o   32.425   4.8562   29.954   7.8495   34.895   5.7196 -4.941139 9.712312 
1 1 1   28    5    5 o   17.335   4.3048   18.627   5.5454   16.043   6.5858 2.584021 8.609584 
1 1 1   28    5    6 o   16.094   4.7599   17.097   6.7741   15.091   6.6885 2.005702 9.519708 
1 1 1   28    5    7 o   28.539   4.4340   32.160   4.3180   24.919   7.7456 7.240891 8.867930 
1 1 1   28    5    8 o   17.830   4.6772   15.113   5.8913   20.546   7.2663 -5.433629 9.354462 
1 1 1   28    5    9 o   18.204   5.1790   15.547   6.9712   20.860   7.6610 -5.312439 10.35802 
1 1 1   28    5   10 o   15.204   4.8391   17.170   7.4226   13.238   6.2108 3.932201 9.678236 
1 1 1   28    5   11 f   15.692   4.9485   17.014   7.4836   14.370   6.4767 2.643746 9.897029 
1 1 1   28    5   12 o   23.486   4.7358   28.345   5.7691   18.628   7.5120 9.717260 9.471687 
1 1 1   28    6    0 o   21.851   4.9061   21.149   7.5316   22.554   6.2892 -1.404655 9.812222 
1 1 1   28    6    1 o   22.160   5.0632   20.551   7.7346   23.769   6.5362 -3.217989 10.12646 
1 1 1   28    6    2 o   16.737   4.6994   18.656   6.9610   14.819   6.3151 3.837073 9.398751 
1 1 1   28    6    3 o   14.573   4.5278   14.930   6.5508   14.215   6.2524 0.7146921 9.055692 
1 1 1   28    6    4 o   29.740   5.8810   24.819   8.0302   34.661   8.5943 -9.842587 11.76206 
1 1 1   28    6    5 o   16.563   4.6413   17.380   6.5905   15.746   6.5371 1.634263 9.282673 
1 1 1   28    6    6 o   23.612   4.5740   29.840   5.8535   17.385   7.0302 12.45498 9.148048 
1 1 1   28    6    7 o   19.757   4.4121   24.023   5.9201   15.491   6.5437 8.531837 8.824246 
1 1 1   28    6    8 o   23.158   5.0017   27.098   6.7069   19.218   7.4219 7.880232 10.00334 
1 1 1   28    6    9 o   22.352   5.0563   26.062   7.0453   18.641   7.2545 7.421135 10.11260 
1 1 1   28    6   10 o   19.726   5.4411   22.687   8.2720   16.766   7.0706 5.921396 10.88212 
1 1 1   28    6   11 o   18.099   5.2679   17.006   7.4965   19.192   7.4030 -2.185352 10.53573 
1 1 1   28    6   12 o   19.857   5.1271   19.567   6.7016   20.147   7.7612 -0.5795631 10.25418 
1 1 1   28    6   13 o   24.252   5.9088   19.907   6.5756   28.597   9.8192 -8.689672 11.81762 
1 1 1   28    7    0 o   20.552   4.7603   17.955   7.1287   23.148   6.3105 -5.192608 9.520587 
1 1 1   28    7    1 o   15.143   4.3282   12.310   5.6272   17.975   6.5778 -5.664824 8.656345 
1 1 1   28    7    2 o   14.321   4.3600   14.160   6.2226   14.482   6.1088 -0.3219719 8.719981 
1 1 1   28    7    3 o   27.932   4.8053   23.364   7.5101   32.499   5.9968 -9.135393 9.610569 
1 1 1   28    7    4 o   19.818   5.2747   20.097   7.6807   19.539   7.2316 0.5584049 10.54936 
1 1 1   28    7    5 o   15.117   4.5074   13.663   5.9022   16.571   6.8142 -2.907766 9.014880 
1 1 1   28    7    6 o   18.181   4.5951   15.420   5.8306   20.942   7.1037 -5.521524 9.190165 
1 1 1   28    7    7 o   13.552   4.3079   12.736   5.8021   14.369   6.3692 -1.632796 8.615747 
1 1 1   28    7    8 o   15.878   4.6500   13.265   6.0184   18.491   7.0900 -5.226347 9.300019 
1 1 1   28    7    9 o   16.232   4.7306   12.629   5.8660   19.835   7.4233 -7.206139 9.461276 
1 1 1   28    7   10 o   21.136   5.3247   23.834   7.5759   18.438   7.4844 5.395893 10.64945 
1 1 1   28    7   11 o   21.013   5.5444   18.433   7.9821   23.593   7.6973 -5.159966 11.08883 
1 1 1   28    7   12 o   16.936   5.3631   18.246   7.9893   15.626   7.1569 2.619975 10.72615 
1 1 1   28    7   13 o   14.323   4.5456   12.337   5.5940   16.309   7.1665 -3.972068 9.091258 
1 1 1   28    7   14 o   15.249   5.0055   14.868   7.1075   15.630   7.0499 -0.7616129 10.01090 
1 1 1   28    8    0 o   28.975   4.1370   25.704   6.6633   32.247   4.9050 -6.542536 8.273971 
1 1 1   28    8    1 o   21.620   4.5714   19.234   6.9656   24.006   5.9222 -4.772207 9.142896 
1 1 1   28    8    2 o   19.031   4.8411   18.062   6.8376   20.000   6.8553 -1.937841 9.682297 
1 1 1   28    8    3 f   21.061   5.2689   23.030   7.9051   19.092   6.9680 3.938219 10.53774 
1 1 1   28    8    4 o   13.155   4.0180   10.808   4.7232   15.502   6.5015 -4.693671 8.036050 
1 1 1   28    8    5 o   26.014   5.1765   24.278   7.5531   27.751   7.0805 -3.472580 10.35296 
1 1 1   28    8    6 o   25.722   4.8288   26.303   6.4193   25.142   7.2153 1.161694 9.657537 
1 1 1   28    8    7 o   38.127   3.8952   39.602   4.8667   36.652   6.0831 2.950325 7.790330 
1 1 1   28    8    8 f   15.798   4.2789   18.235   5.9996   13.361   6.1024 4.874228 8.557734 
1 1 1   28    8    9 o   14.919   4.3857   15.938   6.1291   13.901   6.2747 2.037098 8.771360 
1 1 1   28    8   10 o   19.779   5.0680   17.918   6.4804   21.641   7.7939 -3.723310 10.13605 
1 1 1   28    8   11 o   24.075   5.0756   22.641   6.4013   25.509   7.8784 -2.867668 10.15116 
1 1 1   28    8   12 o   13.457   4.5410   14.309   6.8503   12.604   5.9630 1.705606 9.082061 
1 1 1   28    8   13 o   16.301   4.8958   14.676   6.2239   17.926   7.5591 -3.249510 9.791645 
1 1 1   28    8   14 o   15.352   4.6849   14.327   6.1807   16.376   7.0422 -2.049318 9.369803 
1 1 1   28    8   15 o   17.811   5.4633   16.967   7.8199   18.654   7.6315 -1.687735 10.92657 
1 1 1   28    9    0 o   16.611   4.5340   15.450   6.6183   17.771   6.1989 -2.321871 9.067988 
1 1 1   28    9    1 o   20.015   4.5329   15.231   6.3909   24.798   6.4301 -9.567518 9.065900 
1 1 1   28    9    2 o   19.172   4.8711   17.335   6.9459   21.009   6.8312 -3.673979 9.742221 
1 1 1   28    9    3 o   14.623   4.5786   16.719   7.0848   12.527   5.8018 4.192088 9.157245 
1 1 1   28    9    4 o   15.331   4.7026   16.388   7.1771   14.273   6.0783 2.115422 9.405103 
1 1 1   28    9    5 o   13.974   4.5176   15.212   6.9344   12.736   5.7921 2.476001 9.035184 
1 1 1   28    9    6 o   21.574   5.0369   20.913   6.8670   22.235   7.3706 -1.322128 10.07381 
1 1 1   28    9    7 o   18.360   4.9969   18.276   7.0627   18.443   7.0706 -0.1675262 9.993711 
1 1 1   28    9    8 o   18.513   5.1187   18.030   7.1356   18.996   7.3408 -0.9655914 10.23739 
1 1 1   28    9    9 o   18.110   4.9856   14.966   6.6498   21.254   7.4301 -6.288077 9.971258 
1 1 1   28    9   10 o   17.652   5.0880   19.055   7.4814   16.250   6.8979 2.805191 10.17605 
1 1 1   28    9   11 o   15.011   4.5413   12.015   5.4488   18.006   7.2667 -5.991095 9.082633 
1 1 1   28    9   12 o   18.528   4.9763   14.561   5.9650   22.495   7.9670 -7.934438 9.952633 
1 1 1   28    9   13 o   19.268   5.7312   19.138   8.3325   19.399   7.8712 -0.2606659 11.46240 
1 1 1   28    9   14 o   22.652   5.3402   22.400   6.6701   22.905   8.3414 -0.5052357 10.68032 
1 1 1   28    9   15 o   20.723   5.8354   20.423   8.8166   21.024   7.6469 -0.6011047 11.67080 
1 1 1   28    9   16 o   18.813   5.1529   19.312   6.8440   18.313   7.7053 0.9985695 10.30587 
1 1 1   28   10    0 o   14.914   4.1689   12.914   5.7048   16.913   6.0806 -3.999638 8.337834 
1 1 1   28   10    1 o   24.460   4.4994   19.345   6.7921   29.574   5.9031 -10.22865 8.998886 
1 1 1   28   10    2 o   27.633   4.4451   22.514   7.3849   32.752   4.9496 -10.23715 8.890179 
1 1 1   28   10    3 o   34.758   4.5982   29.838   7.8705   39.678   4.7570 -9.840113 9.196408 
1 1 1   28   10    4 o   30.261   4.9458   28.737   7.9238   31.784   5.9210 -3.046274 9.891685 
1 1 1   28   10    5 o   21.177   4.4809   18.808   5.1047   23.546   7.3658 -4.737982 8.961747 
1 1 1   28   10    6 o   30.940   4.6268   34.357   5.6065   27.522   7.3619 6.835014 9.253668 
1 1 1   28   10    7 o   17.107   4.8751   16.588   6.8211   17.626   6.9672 -1.038540 9.750295 
1 1 1   28   10    8 o   12.598   4.0538   11.790   5.3226   13.406   6.1157 -1.615950 8.107526 
1 1 1   28   10    9 o   24.600   5.2034   24.533   5.9309   24.666   8.5513 -0.1334457 10.40674 
1 1 1   28   10   10 o   22.814   5.1179   16.733   6.5051   28.895   7.9030 -12.16203 10.23588 
1 1 1   28   10   11 o   29.884   5.6870   29.513   7.8335   30.254   8.2465 -0.7411785 11.37403 
1 1 1   28   10   12 o   22.482   5.3945   20.765   6.9282   24.199   8.2707 -3.434250 10.78905 
1 1 1   28   10   13 o   22.149   5.4010   18.002   6.7049   26.296   8.4692 -8.294285 10.80201 
1 1 1   28   10   14 o   18.951   5.1405   19.530   6.7034   18.372   7.7952 1.157608 10.28108 
1 1 1   28   10   15 o   18.857   5.3501   14.151   6.1383   23.562   8.7645 -9.411237 10.70026 
1 1 1   28   10   16 o   17.315   5.1014   17.280   6.8174   17.350   7.5907 -0.6999207E-01 10.20276 
1 1 1   28   11    0 o   14.274   3.9390   12.283   5.5201   16.266   5.6208 -3.983010 7.878089 
1 1 1   28   11    1 o   15.269   4.3567   16.881   6.5366   13.658   5.7616 3.222589 8.713350 
1 1 1   28   11    2 f   20.194   4.7966   18.128   7.0434   22.260   6.5132 -4.132362 9.593256 
1 1 1   28   11    3 o   13.324   4.1827   14.342   6.2725   12.307   5.5350 2.035251 8.365436 
1 1 1   28   11    4 o   16.563   4.1495   13.187   4.8380   19.939   6.7429 -6.752790 8.298928 
1 1 1   28   11    5 o   19.042   4.9299   16.335   7.0280   21.748   6.9154 -5.412838 9.859840 
1 1 1   28   11    6 o   14.396   4.2208   12.010   5.1673   16.782   6.6752 -4.771807 8.441521 
1 1 1   28   11    7 o   27.727   4.9249   23.374   7.3872   32.079   6.5154 -8.705406 9.849877 
1 1 1   28   11    8 o   39.720   4.0732   37.453   5.9042   41.986   5.6130 -4.532410 8.146466 
1 1 1   28   11    9 o   23.177   5.5020   22.571   7.7289   23.784   7.8327 -1.212538 11.00398 
1 1 1   28   11   10 o   25.852   4.9209   29.376   6.0441   22.328   7.7673 7.047501 9.841853 
1 1 1   28   11   11 o   24.097   5.1892   24.226   6.7136   23.969   7.9144 0.2563534 10.37834 
1 1 1   28   11   12 o   22.258   5.6949   21.062   8.0022   23.454   8.1050 -2.392042 11.38979 
1 1 1   28   11   13 o   26.920   4.9456   32.097   5.7909   21.743   8.0187 10.35383 9.891160 
1 1 1   28   11   14 o   16.149   5.2508   17.098   7.9144   15.200   6.9026 1.897707 10.50155 
1 1 1   28   11   15 o   14.996   4.6117   15.996   6.4879   13.996   6.5558 2.000072 9.223429 
1 1 1   28   11   16 f   17.280   5.1170   16.256   6.6352   18.304   7.7916 -2.047958 10.23404 
1 1 1   28   11   17 o   17.573   5.6494   16.702   7.9166   18.444   8.0616 -1.742002 11.29876 
1 1 1   28   12    0 o   19.060   4.3052   16.445   6.1754   21.675   6.0002 -5.230040 8.610359 
1 1 1   28   12    1 o   23.879   4.3487   21.182   6.9096   26.577   5.2822 -5.395241 8.697375 
1 1 1   28   12    2 o   16.059   3.8350   11.244   4.2022   20.875   6.4164 -9.630387 7.669987 
1 1 1   28   12    3 o   14.504   4.1377   14.305   5.7173   14.703   5.9829 -0.3978224 8.275426 
1 1 1   28   12    4 o   14.151   3.8936   13.129   4.8302   15.173   6.1081 -2.044761 7.787163 
1 1 1   28   12    5 o   15.780   4.7463   17.219   7.2023   14.341   6.1835 2.878609 9.492570 
1 1 1   28   12    6 o   13.957   4.1652   12.277   5.3027   15.638   6.4246 -3.360779 8.330322 
1 1 1   28   12    7 o   18.953   4.7831   18.900   6.2117   19.005   7.2750 -0.1056042 9.566138 
1 1 1   28   12    8 o   25.861   4.6638   20.767   6.3873   30.955   6.7977 -10.18767 9.327666 
1 1 1   28   12    9 o   15.725   4.5352   13.053   5.6469   18.397   7.0982 -5.343855 9.070387 
1 1 1   28   12   10 o   14.478   4.4370   13.620   5.9197   15.336   6.6109 -1.716535 8.873951 
1 1 1   28   12   11 o   16.186   5.0080   16.013   7.0657   16.360   7.0989 -0.3470840 10.01595 
1 1 1   28   12   12 o   20.912   5.3319   19.454   6.8583   22.369   8.1657 -2.914600 10.66376 
1 1 1   28   12   13 o   22.378   6.0807   22.347   9.1839   22.408   7.9723 -0.6028366E-01 12.16148 
1 1 1   28   12   14 o   12.886   4.2304   13.946   6.1896   11.827   5.7683 2.119360 8.460807 
1 1 1   28   12   15 o   18.052   4.9071   21.757   7.1921   14.348   6.6778 7.408710 9.814253 
1 1 1   28   12   16 o   13.057   4.3037   12.792   5.8625   13.322   6.3021 -0.5300016 8.607318 
1 1 1   28   12   17 o   16.244   4.9688   13.970   6.2914   18.518   7.6926 -4.548275 9.937688 
1 1 1   28   13    0 o   25.559   3.7455   18.392   6.4169   32.727   3.8651 -14.33462 7.491053 
1 1 1   28   13    1 o   18.777   3.8352   13.570   5.7697   23.983   5.0542 -10.41239 7.670309 
1 1 1   28   13    2 o   32.227   3.9611   23.235   6.9188   41.219   3.8590 -17.98422 7.922190 
1 1 1   28   13    3 o   15.847   4.1928   12.849   5.9225   18.845   5.9365 -5.996042 8.385592 
1 1 1   28   13    4 o   16.352   3.9478   14.672   4.9929   18.033   6.1164 -3.360782 7.895508 
1 1 1   28   13    5 o   16.163   4.7859   16.387   7.2100   15.940   6.2955 0.4470167 9.571722 
1 1 1   28   13    6 o   19.069   4.5047   15.297   5.6924   22.840   6.9834 -7.542539 9.009499 
1 1 1   28   13    7 o   26.825   4.4361   26.303   5.7973   27.347   6.7162 -1.043583 8.872203 
1 1 1   28   13    8 o   18.652   4.5992   21.166   6.2019   16.138   6.7932 5.027967 9.198394 
1 1 1   28   13    9 o   18.662   4.9535   16.197   6.3431   21.128   7.6102 -4.931431 9.907068 
1 1 1   28   13   10 o   42.002   4.4664   40.493   6.2324   43.510   6.3994 -3.017021 8.932817 
1 1 1   28   13   11 o   11.967   4.0555   10.685   5.1258   13.248   6.2860 -2.563256 8.110922 
1 1 1   28   13   12 f   18.272   4.9812   13.321   5.9921   23.223   7.9589 -9.902536 9.962357 
1 1 1   28   13   13 o   16.190   4.8482   15.043   6.3040   17.338   7.3675 -2.295108 9.696358 
1 1 1   28   13   14 o   14.201   4.5957   13.473   6.1145   14.930   6.8626 -1.457060 9.191433 
1 1 1   28   13   15 o   15.418   4.8394   15.792   6.7418   15.045   6.9446 0.7464676 9.678762 
1 1 1   28   13   16 o   17.128   5.0287   18.125   7.0466   16.131   7.1762 1.993988 10.05747 
1 1 1   28   13   17 o   18.370   5.1743   14.750   6.5643   21.990   8.0003 -7.239521 10.34866 
1 1 1   28   13   18 o   18.015   5.1603   18.213   7.1274   17.817   7.4642 0.3956566 10.32059 
1 1 1   28   14    0 o   17.393   3.9671   15.450   5.7884   19.337   5.4264 -3.886195 7.934216 
1 1 1   28   14    1 o   15.170   4.0220   13.183   5.7061   17.157   5.6697 -3.974113 8.043972 
1 1 1   28   14    2 o   21.067   4.6138   20.891   7.0041   21.242   6.0077 -0.3504314 9.227633 
1 1 1   28   14    3 o   17.968   4.6510   18.792   7.2217   17.143   5.8630 1.648216 9.302012 
1 1 1   28   14    4 o   22.769   3.9974   20.750   4.9722   24.789   6.2605 -4.038935 7.994798 
1 1 1   28   14    5 o   21.207   5.2590   21.011   8.1720   21.404   6.6216 -0.3931351 10.51794 
1 1 1   28   14    6 o   24.940   4.0586   26.255   5.0914   23.625   6.3220 2.629839 8.117223 
1 1 1   28   14    7 o   18.565   4.6206   14.647   5.9914   22.483   7.0358 -7.836755 9.241174 
1 1 1   28   14    8 o   21.760   4.5912   17.671   6.1076   25.850   6.8566 -8.179125 9.182330 
1 1 1   28   14    9 o   40.816   4.2079   41.213   6.1155   40.418   5.7815 0.7951584 8.415797 
1 1 1   28   14   10 f   26.144   4.8811   25.629   6.4340   26.658   7.3419 -1.029133 9.762160 
1 1 1   28   14   11 o   18.598   4.9970   13.436   6.0504   23.761   7.9544 -10.32449 9.994015 
1 1 1   28   14   12 o   35.684   4.5358   37.194   5.5475   34.174   7.1776 3.020824 9.071542 
1 1 1   28   14   13 o   37.926   5.4545   38.341   7.5139   37.512   7.9086 0.8291969 10.90897 
1 1 1   28   14   14 o   17.322   5.0233   14.264   6.2635   20.380   7.8551 -6.115511 10.04666 
1 1 1   28   14   15 o   17.374   5.2065   16.689   6.7507   18.058   7.9284 -1.369471 10.41306 
1 1 1   28   14   16 o   24.461   5.4248   24.980   6.7658   23.941   8.4817 1.039547 10.84968 
1 1 1   28   14   17 o   16.647   4.9083   19.725   7.3435   13.570   6.5146 6.154908 9.816681 
1 1 1   28   14   18 o   15.804   4.9922   15.303   6.7000   16.305   7.4026 -1.001614 9.984369 
1 1 1   28   15    0 o   15.471   3.9362   14.448   5.7107   16.495   5.4186 -2.047262 7.872370 
1 1 1   28   15    1 f   19.818   4.2825   11.125   4.4444   28.510   7.3217 -17.38522 8.565047 
1 1 1   28   15    2 o   28.484   3.2564   19.402   4.8332   37.566   4.3652 -18.16396 6.512702 
1 1 1   28   15    3 o   17.311   3.8742   16.722   4.9650   17.900   5.9487 -1.177784 7.748449 
1 1 1   28   15    4 o   18.816   5.0410   18.154   7.5862   19.479   6.6405 -1.324726 10.08198 
1 1 1   28   15    5 o   12.282   3.7091   11.664   4.7621   12.900   5.6878 -1.236028 7.418137 
1 1 1   28   15    6 o   27.253   3.9128   25.454   5.3048   29.053   5.7532 -3.598993 7.825625 
1 1 1   28   15    7 o   17.372   4.5807   14.581   5.6687   20.163   7.1970 -5.582511 9.161379 
1 1 1   28   15    8 o   15.821   4.3573   14.368   5.7555   17.273   6.5436 -2.904382 8.714676 
1 1 1   28   15    9 o   35.202   3.9748   37.158   4.8598   33.246   6.2912 3.911823 7.949633 
1 1 1   28   15   10 o   42.964   3.9758   36.886   5.7489   49.042   5.4934 -12.15624 7.951554 
1 1 1   28   15   11 o   20.669   4.9970   22.463   6.7129   18.876   7.4039 3.587294 9.994025 
1 1 1   28   15   12 o   19.893   4.7069   17.930   6.6271   21.857   6.6860 -3.926928 9.413877 
1 1 1   28   15   13 o   24.380   5.0943   29.115   6.5471   19.645   7.8066 9.470020 10.18857 
1 1 1   28   15   14 o   17.992   5.0986   17.423   6.8351   18.562   7.5673 -1.139143 10.19718 
1 1 1   28   15   15 o   14.425   4.6520   14.316   6.3994   14.535   6.7537 -0.2188902 9.304012 
1 1 1   28   15   16 f   17.757   5.9697   18.055   8.3977   17.459   8.4871 0.5957565 11.93946 
1 1 1   28   15   17 o   17.561   5.1191   18.737   7.2133   16.384   7.2657 2.352854 10.23826 
1 1 1   28   15   18 o   14.612   4.7640   12.969   6.0489   16.255   7.3616 -3.285263 9.527993 
1 1 1   28   16    0 o   23.915   3.6759   17.868   6.2734   29.961   3.8333 -12.09259 7.351837 
1 1 1   28   16    1 o   8.1154   3.7586   8.1154   3.7586  ?   ?       ?      ? 
1 1 1   28   16    2 o   10.767   3.3536   9.7638   4.4051   11.769   5.0578 -2.005667 6.707167 
1 1 1   28   16    3 o   17.734   4.2685   14.240   6.0696   21.227   6.0032 -6.986447 8.536927 
1 1 1   28   16    4 o   19.376   3.9812   17.278   5.4864   21.474   5.7706 -4.195990 7.962473 
1 1 1   28   16    5 o   15.769   4.0446   15.817   5.2240   15.720   6.1761 0.9650135E-01 8.089138 
1 1 1   28   16    6 o   13.705   4.0088   12.403   5.2143   15.006   6.0905 -2.603833 8.017678 
1 1 1   28   16    7 o   28.386   3.8727   23.977   5.6548   32.796   5.2928 -8.819035 7.745404 
1 1 1   28   16    8 o   27.828   3.9079   15.605   6.0927   40.051   4.8956 -24.44645 7.815865 
1 1 1   28   16    9 o   22.992   4.7622   24.684   6.6223   21.300   6.8455 3.384859 9.524485 
1 1 1   28   16   10 o   13.146   4.1011   11.603   5.3922   14.688   6.1806 -3.084763 8.202146 
1 1 1   28   16   11 o   19.668   4.6293   21.291   6.3924   18.046   6.6976 3.244913 9.258523 
1 1 1   28   16   12 o   17.352   4.9627   15.399   6.4497   19.305   7.5441 -3.905636 9.925311 
1 1 1   28   16   13 o   18.100   5.1945   18.927   7.8429   17.273   6.8133 1.653393 10.38906 
1 1 1   28   16   14 o   21.891   5.2978   17.773   6.7494   26.009   8.1678 -8.235332 10.59558 
1 1 1   28   16   15 o   21.396   5.3678   17.968   6.8353   24.825   8.2785 -6.856520 10.73569 
1 1 1   28   16   16 o   25.485   5.0792   14.776   6.4536   36.194   7.8450 -21.41858 10.15838 
1 1 1   28   16   17 o   17.206   5.0891   17.861   7.0532   16.551   7.3381 1.310122 10.17815 
1 1 1   28   16   18 o   14.835   4.7320   11.677   5.4867   17.993   7.7112 -6.316385 9.464004 
1 1 1   28   17    0 o   23.616   3.5110   11.425   5.2997   35.808   4.6066 -24.38312 7.021963 
1 1 1   28   17    1 o   9.2672   2.9292   9.9708   4.2332   8.5635   4.0497 1.407248 5.858329 
1 1 1   28   17    2 o   15.526   4.0846   15.320   6.1745   15.731   5.3489 -0.4106865 8.169167 
1 1 1   28   17    3 o   14.486   3.5643   10.509   4.5416   18.463   5.4946 -7.954680 7.128574 
1 1 1   28   17    4 o   17.130   4.4413   15.606   6.6006   18.655   5.9442 -3.049325 8.882628 
1 1 1   28   17    5 o   15.934   4.6183   15.676   6.7483   16.193   6.3067 -0.5167494 9.236554 
1 1 1   28   17    6 o   13.657   3.9941   11.817   5.1034   15.496   6.1453 -3.679306 7.988130 
1 1 1   28   17    7 o   32.824   3.3504   28.891   4.6868   36.758   4.7890 -7.867058 6.700774 
1 1 1   28   17    8 o   17.456   4.2349   11.573   5.2007   23.339   6.6850 -11.76604 8.469737 
1 1 1   28   17    9 o   14.394   4.1294   11.451   5.2094   17.337   6.4086 -5.886146 8.258792 
1 1 1   28   17   10 o   18.705   4.6910   19.229   6.4582   18.181   6.8053 1.047531 9.381934 
1 1 1   28   17   11 o   14.451   4.3407   12.172   5.5333   16.729   6.6894 -4.556408 8.681306 
1 1 1   28   17   12 o   15.114   4.6296   14.822   6.2118   15.406   6.8663 -0.5831699 9.259169 
1 1 1   28   17   13 o   13.938   4.3330   14.455   6.1714   13.421   6.0840 1.034060 8.666095 
1 1 1   28   17   14 o   19.361   4.8029   18.492   6.8284   20.229   6.7562 -1.736902 9.605881 
1 1 1   28   17   15 o   15.349   4.5273   15.993   6.5076   14.706   6.2958 1.287290 9.054607 
1 1 1   28   17   16 o   16.307   4.7161   14.856   6.3390   17.758   6.9844 -2.901475 9.432129 
1 1 1   28   17   17 o   15.566   4.5845   18.023   6.9032   13.108   6.0346 4.914874 9.169003 
1 1 1   28   17   18 o   19.635   5.0933   15.501   6.6774   23.769   7.6928 -8.267776 10.18660 
1 1 1   28   18    0 o   14.842   3.0182   10.630   4.3593   19.053   4.1756 -8.423255 6.036487 
1 1 1   28   18    1 o   18.462   2.9609   10.815   4.6144   26.108   3.7115 -15.29315 5.921846 
1 1 1   28   18    2 o   18.747   4.3132   18.160   6.6691   19.335   5.4716 -1.174778 8.626377 
1 1 1   28   18    3 o   14.012   3.7260   11.524   5.0242   16.500   5.5038 -4.975138 7.452075 
1 1 1   28   18    4 o   14.002   3.9207   13.077   5.2238   14.926   5.8481 -1.849575 7.841473 
1 1 1   28   18    5 o   15.144   3.9303   11.024   4.8087   19.265   6.2182 -8.241295 7.860667 
1 1 1   28   18    6 o   15.858   4.5375   15.255   6.7411   16.461   6.0756 -1.205922 9.074944 
1 1 1   28   18    7 o   18.897   4.1903   14.288   5.5563   23.507   6.2739 -9.218872 8.380566 
1 1 1   28   18    8 o   19.488   4.3038   13.049   5.6484   25.926   6.4952 -12.87643 8.607654 
1 1 1   28   18    9 o   15.145   4.3412   11.699   5.2879   18.590   6.8862 -6.890933 8.682316 
1 1 1   28   18   10 o   16.608   4.6635   14.583   6.1184   18.633   7.0398 -4.050441 9.327009 
1 1 1   28   18   11 o   15.812   4.4587   17.715   6.4598   13.909   6.1474 3.806268 8.917386 
1 1 1   28   18   12 o   22.168   5.6333   23.920   8.2207   20.417   7.7043 3.502670 11.26654 
1 1 1   28   18   13 o   12.706   4.0016   11.607   5.3265   13.806   5.9732 -2.198862 8.003182 
1 1 1   28   18   14 o   13.537   4.2202   13.234   5.9550   13.841   5.9814 -0.6065893 8.440352 
1 1 1   28   18   15 o   19.885   4.6337   12.563   5.7487   27.206   7.2689 -14.64288 9.267337 
1 1 1   28   18   16 o   18.510   5.2294   19.337   7.8853   17.683   6.8709 1.654312 10.45881 
1 1 1   28   18   17 f   18.925   4.9245   17.527   7.1003   20.323   6.8256 -2.795872 9.848989 
1 1 1   28   18   18 o   14.252   4.4559   12.071   5.6645   16.433   6.8801 -4.361977 8.911875 
1 1 1   28   19    0 o   13.493   3.2209   12.042   4.5064   14.944   4.6031 -2.902329 6.441750 
1 1 1   28   19    1 o   28.961   2.8351   25.614   4.6609   32.307   3.2293 -6.692991 5.670282 
1 1 1   28   19    2 o   25.459   3.5735   23.345   5.7363   27.573   4.2632 -4.227707 7.147014 
1 1 1   28   19    3 o   18.386   4.4609   16.799   6.8263   19.973   5.7445 -3.173922 8.921778 
1 1 1   28   19    4 o   14.816   3.8956   17.207   5.7972   12.425   5.2054 4.782223 7.791210 
1 1 1   28   19    5 o   14.123   3.9561   14.671   5.6476   13.574   5.5414 1.097010 7.912153 
1 1 1   28   19    6 o   15.963   3.8791   11.166   4.9704   20.761   5.9570 -9.595395 7.758220 
1 1 1   28   19    7 o   14.907   4.0900   15.755   5.7872   14.059   5.7811 1.695775 8.180063 
1 1 1   28   19    8 o   24.395   5.0373   21.509   7.9746   27.282   6.1564 -5.773380 10.07452 
1 1 1   28   19    9 o   15.201   4.5198   11.900   5.4260   18.501   7.2301 -6.601415 9.039673 
1 1 1   28   19   10 o   20.741   4.5151   15.426   6.3731   26.056   6.3975 -10.62999 9.030211 
1 1 1   28   19   11 o   26.264   4.8331   24.216   7.0575   28.312   6.6052 -4.096308 9.666284 
1 1 1   28   19   12 o   24.153   5.1053   28.073   6.4967   20.232   7.8772 7.841606 10.21065 
1 1 1   28   19   13 o   22.420   4.9874   22.032   7.0370   22.809   7.0694 -0.7770729 9.974719 
1 1 1   28   19   14 o   20.391   5.7819   17.527   6.8289   23.255   9.3320 -5.727224 11.56376 
1 1 1   28   19   15 o   16.750   4.6721   13.995   6.2205   19.504   6.9727 -5.508254 9.344124 
1 1 1   28   19   16 o   14.754   4.4289   13.913   6.3120   15.595   6.2144 -1.681890 8.857754 
1 1 1   28   19   17 o   15.493   4.7311   15.712   6.8183   15.275   6.5608 0.4378996 9.462177 
1 1 1   28   20    0 o   14.851   3.4316   12.345   4.7526   17.358   4.9514 -5.012653 6.863207 
1 1 1   28   20    1 o   16.698   3.2592   19.017   4.4743   14.380   4.7404 4.636432 6.518450 
1 1 1   28   20    2 o   14.809   3.8473   15.853   5.4464   13.764   5.4353 2.088623 7.694540 
1 1 1   28   20    3 f   12.688   3.6159   9.5994   4.4450   15.776   5.7045 -6.176756 7.231801 
1 1 1   28   20    4 o   17.598   3.9804   13.741   5.7153   21.455   5.5417 -7.713759 7.960852 
1 1 1   28   20    5 o   23.478   4.9527   21.325   8.6601   25.630   4.8083 -4.304810 9.905402 
1 1 1   28   20    6 o   11.402   3.6452   11.904   5.3955   10.900   4.9030 1.003928 7.290478 
1 1 1   28   20    7 o   16.512   4.9537   16.122   6.2659   16.902   7.6742 -0.7795868 9.907352 
1 1 1   28   20    8 o   16.544   4.4603   20.076   6.7685   13.012   5.8106 7.063080 8.920529 
1 1 1   28   20    9 f   16.853   4.7108   17.663   6.8506   16.043   6.4680 1.620165 9.421512 
1 1 1   28   20   10 o   18.578   4.8822   18.679   7.1537   18.476   6.6460 0.2024174 9.764466 
1 1 1   28   20   11 o   14.597   4.5072   15.110   6.4910   14.085   6.2552 1.025373 9.014472 
1 1 1   28   20   12 o   15.090   4.7094   13.879   6.2578   16.300   7.0395 -2.420753 9.418799 
1 1 1   28   20   13 o   16.563   5.0678   16.317   7.3367   16.810   6.9932 -0.4927750 10.13567 
1 1 1   28   20   14 o   21.584   5.3080   23.009   7.9082   20.159   7.0825 2.850109 10.61609 
1 1 1   28   20   15 o   21.441   5.4029   21.033   7.7156   21.849   7.5653 -0.8155022 10.80572 
1 1 1   28   20   16 o   13.261   4.2997   13.443   6.2363   13.080   5.9211 0.3630056 8.599478 
1 1 1   28   20   17 o   20.477   5.4839   17.698   7.5316   23.256   7.9728 -5.558447 10.96770 
1 1 1   28   21    0 o   12.833   3.4560   12.189   4.8009   13.476   4.9726 -1.287056 6.912006 
1 1 1   28   21    1 o   17.716   3.6465   18.780   4.9527   16.653   5.3535 2.127163 7.293067 
1 1 1   28   21    2 o   14.154   3.5482   13.345   5.1047   14.964   4.9294 -1.619069 7.096324 
1 1 1   28   21    3 o   10.914   3.3620   13.122   5.4071   8.7070   3.9971 4.414977 6.724067 
1 1 1   28   21    4 o   14.554   3.9600   14.981   6.0406   14.127   5.1222 0.8547707 7.919971 
1 1 1   28   21    5 o   14.090   3.9810   13.169   5.7118   15.012   5.5469 -1.843158 7.961986 
1 1 1   28   21    6 o   15.855   4.4001   16.536   6.5624   15.173   5.8632 1.362619 8.800149 
1 1 1   28   21    7 o   31.784   4.0466   29.160   6.0481   34.409   5.3779 -5.249844 8.093266 
1 1 1   28   21    8 o   29.026   4.1905   24.214   6.9793   33.837   4.6401 -9.623064 8.380971 
1 1 1   28   21    9 o   28.196   4.5155   26.426   7.2366   29.966   5.4030 -3.540909 9.031079 
1 1 1   28   21   10 o   24.397   4.6908   30.452   6.2465   18.341   6.9996 12.11029 9.381558 
1 1 1   28   21   11 o   16.791   4.7204   14.315   6.3812   19.267   6.9576 -4.952398 9.440755 
1 1 1   28   21   12 o   20.146   5.3621   21.723   7.6974   18.569   7.4673 3.154158 10.72429 
1 1 1   28   21   13 f   18.055   5.0291   16.140   6.9718   19.970   7.2499 -3.829769 10.05818 
1 1 1   28   21   14 o   13.862   4.3823   12.509   5.9250   15.214   6.4585 -2.705238 8.764598 
1 1 1   28   21   15 o   16.475   5.3673   18.610   8.7659   14.340   6.1960 4.269480 10.73454 
1 1 1   28   21   16 o   25.043   5.2587   30.757   7.4853   19.329   7.3882 11.42807 10.51736 
1 1 1   28   22    0 o   23.845   2.8827   25.762   3.8268   21.929   4.3123 3.832537 5.765408 
1 1 1   28   22    1 o   20.997   3.5945   21.440   4.9727   20.553   5.1918 0.8877831 7.189075 
1 1 1   28   22    2 o   18.391   3.9089   17.791   5.7939   18.991   5.2487 -1.200495 7.817780 
1 1 1   28   22    3 o   11.663   3.3966   11.582   4.9827   11.743   4.6174 -0.1611910 6.793187 
1 1 1   28   22    4 o   11.585   3.5625   11.495   5.2784   11.675   4.7858 -0.1804228 7.124970 
1 1 1   28   22    5 o   13.475   3.8610   13.087   5.8343   13.863   5.0588 -0.7764215 7.722080 
1 1 1   28   22    6 o   14.714   4.2956   15.911   6.4812   13.517   5.6395 2.394082 8.591276 
1 1 1   28   22    7 o   17.741   4.6637   16.696   6.5642   18.787   6.6265 -2.090668 9.327332 
1 1 1   28   22    8 o   20.138   4.9331   19.625   7.1626   20.650   6.7851 -1.024260 9.866123 
1 1 1   28   22    9 o   14.572   4.3964   17.433   6.9064   11.712   5.4420 5.721083 8.792796 
1 1 1   28   22   10 o   20.112   5.1244   18.970   7.5691   21.254   6.9099 -2.284422 10.24881 
1 1 1   28   22   11 o   20.113   4.7472   16.307   6.8952   23.919   6.5270 -7.612297 9.494495 
1 1 1   28   22   12 o   16.967   4.8990   16.182   6.8598   17.752   6.9961 -1.570267 9.798086 
1 1 1   28   22   13 o   14.387   4.4613   13.484   6.2058   15.291   6.4111 -1.807081 8.922639 
1 1 1   28   22   14 o   19.304   5.2690   21.676   8.0974   16.932   6.7441 4.744314 10.53808 
1 1 1   28   22   15 o   21.572   4.6986   13.808   6.4623   29.336   6.8226 -15.52831 9.397266 
1 1 1   28   22   16 o   17.532   4.9744   17.928   7.3162   17.135   6.7417 0.7930756 9.948759 
1 1 1   28   23    0 o   16.172   3.5376   14.825   4.9253   17.518   5.0794 -2.692456 7.075288 
1 1 1   28   23    1 o   15.796   3.6313   12.349   5.0461   19.244   5.2234 -6.895120 7.262692 
1 1 1   28   23    2 o   13.264   3.5579   15.651   5.3173   10.877   4.7287 4.774203 7.115783 
1 1 1   28   23    3 o   16.959   3.7565   15.610   5.4254   18.307   5.1973 -2.696572 7.513076 
1 1 1   28   23    4 o   12.540   3.5405   14.197   5.4135   10.884   4.5645 3.313554 7.080992 
1 1 1   28   23    5 o   13.913   4.3015   14.224   5.9878   13.602   6.1770 0.6220274 8.602902 
1 1 1   28   23    6 o   13.628   3.8627   13.804   5.7256   13.453   5.1864 0.3508816 7.725372 
1 1 1   28   23    7 o   16.760   4.8864   13.375   5.7797   20.145   7.8806 -6.769871 9.772872 
1 1 1   28   23    8 o   13.536   4.0032   11.001   5.1692   16.072   6.1140 -5.070930 8.006395 
1 1 1   28   23    9 o   14.894   4.3526   11.686   5.4805   18.103   6.7635 -6.417315 8.705223 
1 1 1   28   23   10 o   14.796   4.6988   13.918   6.0226   15.673   7.2142 -1.755280 9.397673 
1 1 1   28   23   11 o   13.661   4.2286   15.539   6.5692   11.783   5.3263 3.755404 8.457220 
1 1 1   28   23   12 o   21.558   4.8589   15.997   6.7804   27.119   6.9613 -11.12212 9.717710 
1 1 1   28   23   13 o   18.864   4.9517   16.130   6.8646   21.599   7.1383 -5.468824 9.903461 
1 1 1   28   23   14 o   19.741   4.9380   24.389   7.5188   15.094   6.4035 9.295117 9.876097 
1 1 1   28   24    3 o   18.014   3.5678   14.371   5.3554   21.658   4.7155 -7.286700 7.135625 
1 1 1   28   24    4 o   19.239   4.8160   19.843   5.7180   18.635   7.7510 1.207754 9.631902 
1 1 1   28   24    5 o   17.182   3.9723   18.805   5.9527   15.559   5.2614 3.245887 7.944676 
1 1 1   28   24    6 o   15.143   3.9673   16.640   5.9502   13.646   5.2491 2.993498 7.934580 
1 1 1   28   24    7 o   13.983   3.9534   13.599   5.9393   14.367   5.2193 -0.7685452 7.906771 
1 1 1   28   24    8 o   17.780   4.5305   21.028   6.7280   14.531   6.0693 6.496784 9.061012 
1 1 1   28   24    9 o   13.059   4.0881   11.882   5.5854   14.237   5.9710 -2.354438 8.176137 
1 1 1   28   24   10 o   14.295   4.2886   12.737   5.8098   15.853   6.3100 -3.115160 8.577284 
1 1 1   28   24   11 o   17.506   4.7146   13.495   6.1436   21.516   7.1531 -8.020725 9.429212 
1 1 1   28   24   12 f   28.968   5.1121   30.124   7.0856   27.811   7.3706 2.312469 10.22411 
1 1 1   29    4    0 o   17.841   5.4010   16.316   7.1555   19.365   8.0920 -3.048382 10.80196 
1 1 1   29    4    1 o   19.115   5.5628   15.067   6.7881   23.163   8.8149 -8.095837 11.12566 
1 1 1   29    4    2 o   12.444   4.1501   12.687   6.1022   12.201   5.6264 0.4863319 8.300162 
1 1 1   29    4    3 o   15.952   5.1774   14.237   6.6903   17.668   7.9033 -3.431263 10.35481 
1 1 1   29    4    4 o   17.248   5.1501   15.333   6.9820   19.162   7.5725 -3.829000 10.30010 
1 1 1   29    4    5 o   32.558   5.4737   30.706   8.3029   34.410   7.1350 -3.703911 10.94745 
1 1 1   29    4    6 o   19.410   5.4032   19.903   7.9730   18.917   7.2943 0.9861546 10.80634 
1 1 1   29    5    0 o   15.992   4.7916   17.290   7.1793   14.695   6.3478 2.594572 9.583185 
1 1 1   29    5    1 o   16.006   5.0607   12.729   6.0415   19.282   8.1205 -6.553020 10.12137 
1 1 1   29    5    2 o   14.728   4.6181   15.693   6.9662   13.764   6.0646 1.929192 9.236170 
1 1 1   29    5    3 o   16.241   4.7741   13.935   6.4406   18.548   7.0488 -4.612987 9.548170 
1 1 1   29    5    4 o   16.843   4.9646   16.907   7.1186   16.779   6.9221 0.1283970 9.929244 
1 1 1   29    5    5 o   13.596   4.4410   15.815   7.0258   11.377   5.4340 4.437428 8.882015 
1 1 1   29    5    6 o   17.204   5.1464   16.623   7.3048   17.785   7.2513 -1.161936 10.29275 
1 1 1   29    5    7 o   15.536   4.7198   14.463   6.3931   16.610   6.9450 -2.146770 9.439590 
1 1 1   29    5    8 o   13.679   4.5261   14.880   6.9203   12.478   5.8355 2.402034 9.052285 
1 1 1   29    6    0 o   19.275   4.8627   19.549   7.5181   19.000   6.1694 0.5490017 9.725436 
1 1 1   29    6    1 f   15.140   4.5946   15.436   6.8362   14.845   6.1406 0.5907965 9.189176 
1 1 1   29    6    2 o   16.607   4.6622   14.017   6.3605   19.198   6.8184 -5.180368 9.324450 
1 1 1   29    6    3 o   14.775   4.5089   13.541   6.1809   16.008   6.5663 -2.467024 9.017753 
1 1 1   29    6    4 o   20.785   5.0379   16.950   7.1086   24.621   7.1406 -7.670456 10.07574 
1 1 1   29    6    5 o   28.414   5.3702   28.549   7.8987   28.279   7.2777 0.2694798 10.74030 
1 1 1   29    6    6 o   21.255   5.4035   19.258   7.7655   23.251   7.5158 -3.992777 10.80693 
1 1 1   29    6    7 o   21.371   5.4301   19.816   8.2795   22.926   7.0281 -3.110561 10.86026 
1 1 1   29    6    8 o   14.986   4.5739   15.769   6.6007   14.203   6.3336 1.565669 9.147883 
1 1 1   29    6    9 o   18.725   5.2131   16.162   7.1519   21.287   7.5865 -5.125059 10.42614 
1 1 1   29    7    0 o   45.874   4.0699   41.904   6.4550   49.844   4.9589 -7.940331 8.139834 
1 1 1   29    7    1 o   17.898   4.9365   19.229   7.1621   16.567   6.7956 2.662098 9.872952 
1 1 1   29    7    2 o   17.497   4.7601   19.040   6.9816   15.953   6.4725 3.086798 9.520259 
1 1 1   29    7    3 o   15.211   4.6010   15.718   6.6410   14.704   6.3696 1.014076 9.201921 
1 1 1   29    7    4 o   18.538   5.0652   16.978   7.0817   20.098   7.2439 -3.120232 10.13037 
1 1 1   29    7    5 o   27.395   5.5000   23.468   8.5012   31.323   6.9808 -7.855297 11.00009 
1 1 1   29    7    6 o   23.872   4.6994   24.687   5.8770   23.057   7.3347 1.629440 9.398766 
1 1 1   29    7    7 o   19.034   5.5461   21.317   8.6010   16.752   7.0044 4.565723 11.09227 
1 1 1   29    7    8 o   14.313   4.4791   12.497   5.7901   16.130   6.8356 -3.632528 8.958212 
1 1 1   29    7    9 o   16.550   4.5328   17.543   6.1260   15.557   6.6825 1.986446 9.065518 
1 1 1   29    7   10 o   18.796   5.6133   17.500   6.2093   20.092   9.3532 -2.592480 11.22667 
1 1 1   29    7   11 o   13.856   4.1649   16.229   6.1845   11.482   5.5800 4.746962 8.329716 
1 1 1   29    8    0 o   17.296   4.7128   16.290   6.7722   18.302   6.5560 -2.011879 9.425678 
1 1 1   29    8    1 o   29.290   4.1066   22.094   6.8523   36.486   4.5279 -14.39231 8.213195 
1 1 1   29    8    2 o   27.147   4.5716   21.963   7.0723   32.332   5.7950 -10.36892 9.143228 
1 1 1   29    8    3 o   15.135   4.5564   11.922   5.6943   18.347   7.1146 -6.425339 9.112750 
1 1 1   29    8    4 o   20.944   4.6320   18.365   5.6783   23.524   7.3197 -5.159117 9.263968 
1 1 1   29    8    5 o   19.037   5.2775   17.664   7.5713   20.410   7.3540 -2.745855 10.55492 
1 1 1   29    8    6 o   17.934   5.0190   14.343   6.7616   21.524   7.4191 -7.180392 10.03805 
1 1 1   29    8    7 f   17.449   5.2988   17.468   7.7508   17.430   7.2275 0.3761101E-01 10.59767 
1 1 1   29    8    8 o   14.162   4.3560   12.765   5.5510   15.559   6.7147 -2.793399 8.712070 
1 1 1   29    8    9 o   15.258   4.5393   12.012   5.3543   18.503   7.3316 -6.490988 9.078617 
1 1 1   29    8   10 o   17.625   4.9866   16.643   6.4612   18.607   7.5972 -1.964186 9.973221 
1 1 1   29    8   11 o   24.141   5.3484   24.719   6.4668   23.563   8.5207 1.155794 10.69685 
1 1 1   29    8   12 o   13.607   4.4420   11.075   5.2215   16.139   7.1876 -5.064752 8.883976 
1 1 1   29    9    0 o   14.326   4.3298   14.634   6.1650   14.018   6.0811 0.6157598 8.659501 
1 1 1   29    9    1 o   29.651   4.3300   20.876   6.9714   38.426   5.1377 -17.55013 8.660038 
1 1 1   29    9    2 o   26.968   4.6691   19.494   6.9895   34.441   6.1927 -14.94694 9.338235 
1 1 1   29    9    3 o   16.337   4.8572   17.964   7.3199   14.709   6.3865 3.255079 9.714328 
1 1 1   29    9    4 o   15.978   5.0687   15.735   6.9754   16.222   7.3559 -0.4878798 10.13736 
1 1 1   29    9    5 o   20.779   5.3902   19.785   7.9308   21.773   7.3020 -1.988176 10.78032 
1 1 1   29    9    6 o   30.243   5.6400   31.352   8.7540   29.135   7.1138 2.217272 11.28000 
1 1 1   29    9    7 o   37.337   3.9106   31.934   5.8060   42.740   5.2405 -10.80535 7.821278 
1 1 1   29    9    8 o   13.401   4.3257   15.243   6.6603   11.558   5.5216 3.685115 8.651465 
1 1 1   29    9    9 o   21.973   5.3963   24.238   7.7262   19.709   7.5358 4.528399 10.79269 
1 1 1   29    9   10 o   27.738   5.4499   31.280   7.5590   24.197   7.8527 7.082905 10.89971 
1 1 1   29    9   11 o   30.057   4.7906   30.954   5.6948   29.160   7.7052 1.794516 9.581237 
1 1 1   29    9   12 o   29.001   4.6272   37.007   4.8456   20.995   7.8845 16.01173 9.254455 
1 1 1   29    9   13 o   22.386   6.2720   25.345   9.5679   19.427   8.1122 5.917875 12.54405 
1 1 1   29   10    0 o   15.674   4.5185   15.623   6.6121   15.724   6.1600 -0.1012955 9.036909 
1 1 1   29   10    1 o   17.551   5.1263   16.439   6.9320   18.663   7.5541 -2.224413 10.25269 
1 1 1   29   10    2 o   16.276   4.5439   13.867   6.2209   18.685   6.6249 -4.818200 9.087808 
1 1 1   29   10    3 o   14.499   4.4790   14.153   6.4321   14.844   6.2349 -0.6913652 8.957999 
1 1 1   29   10    4 o   16.818   4.9080   18.296   7.5319   15.340   6.2946 2.955792 9.815911 
1 1 1   29   10    5 o   24.435   5.5262   22.454   8.2997   26.415   7.2986 -3.960596 11.05239 
1 1 1   29   10    6 o   26.699   5.4990   22.856   8.0627   30.542   7.4798 -7.685734 10.99797 
1 1 1   29   10    7 f   19.688   5.4063   20.100   7.8839   19.275   7.3998 0.8243809 10.81263 
1 1 1   29   10    8 o   13.586   4.4289   13.730   6.2916   13.441   6.2351 0.2893410 8.857860 
1 1 1   29   10    9 o   34.280   4.9762   38.089   6.0010   30.472   7.9398 7.616917 9.952492 
1 1 1   29   10   10 o   37.231   4.8328   34.962   7.2274   39.501   6.4179 -4.539036 9.665625 
1 1 1   29   10   11 o   35.726   6.1558   31.870   9.4013   39.581   7.9494 -7.711037 12.31164 
1 1 1   29   10   12 o   23.883   5.6080   22.600   6.7961   25.166   8.9226 -2.566271 11.21601 
1 1 1   29   10   13 o   19.223   5.2209   14.892   6.3186   23.554   8.3130 -8.661159 10.44180 
1 1 1   29   11    0 o   16.597   4.2707   15.657   6.2238   17.536   5.8498 -1.879191 8.541458 
1 1 1   29   11    1 o   14.610   6.1667   14.610   6.1667  ?   ?       ?      ? 
1 1 1   29   11    2 o   14.756   4.4264   16.241   6.7560   13.271   5.7210 2.969693 8.852858 
1 1 1   29   11    3 o   17.971   4.6831   14.423   6.4994   21.519   6.7440 -7.095349 9.366109 
1 1 1   29   11    4 o   22.283   5.2309   23.570   7.7757   20.996   6.9990 2.573858 10.46170 
1 1 1   29   11    5 o   14.627   4.5482   13.771   6.3551   15.483   6.5082 -1.711970 9.096377 
1 1 1   29   11    6 o   14.854   4.6765   14.797   6.7282   14.910   6.4969 -0.1121349 9.353011 
1 1 1   29   11    7 o   17.912   4.5946   12.475   5.3160   23.349   7.4955 -10.87375 9.189216 
1 1 1   29   11    8 o   16.023   4.5969   16.147   6.0352   15.900   6.9355 0.2475491 9.193736 
1 1 1   29   11    9 o   22.701   4.7015   26.389   5.5864   19.013   7.5636 7.376240 9.403009 
1 1 1   29   11   10 f   27.708   5.1303   28.276   6.2405   27.139   8.1447 1.137110 10.26057 
1 1 1   29   11   11 o   19.087   5.1170   16.083   6.2793   22.092   8.0813 -6.008879 10.23408 
1 1 1   29   11   12 o   16.207   5.2459   19.421   8.4504   12.992   6.2186 6.428971 10.49187 
1 1 1   29   11   13 o   17.452   5.0902   15.563   6.4463   19.340   7.8795 -3.777350 10.18043 
1 1 1   29   11   14 o   22.170   6.3615   20.631   8.9308   23.710   9.0617 -3.078985 12.72295 
1 1 1   29   12    0 o   13.500   4.0260   12.539   5.5329   14.461   5.8499 -1.921968 8.051950 
1 1 1   29   12    1 o   14.955   4.0378   11.949   5.5113   17.962   5.9027 -6.012150 8.075669 
1 1 1   29   12    2 o   13.998   4.2882   13.911   6.1953   14.084   5.9307 -0.1730776 8.576397 
1 1 1   29   12    3 o   17.638   4.4382   13.684   6.0700   21.592   6.4765 -7.907845 8.876400 
1 1 1   29   12    4 o   15.439   4.5636   14.390   6.4103   16.488   6.4973 -2.097399 9.127245 
1 1 1   29   12    5 o   18.995   4.9790   16.734   5.4699   21.255   8.3212 -4.520847 9.958052 
1 1 1   29   12    6 o   17.339   5.0051   15.523   6.9114   19.156   7.2415 -3.632648 10.01027 
1 1 1   29   12    7 o   19.907   5.4325   20.337   8.0911   19.478   7.2514 0.8588600 10.86501 
1 1 1   29   12    8 o   18.618   4.8333   16.867   6.1942   20.369   7.4213 -3.501648 9.666621 
1 1 1   29   12    9 o   12.255   4.0175   11.171   5.1579   13.338   6.1609 -2.166664 8.034938 
1 1 1   29   12   10 o   20.737   5.5591   21.879   7.9391   19.596   7.7837 2.282806 11.11825 
1 1 1   29   12   11 o   12.998   4.2412   13.343   5.9575   12.652   6.0381 0.6912441 8.482340 
1 1 1   29   12   12 o   13.249   4.3005   12.353   5.6336   14.146   6.4991 -1.793113 8.600965 
1 1 1   29   12   13 o   40.142   6.5585   36.903   10.571   43.381   7.7661 -6.477989 13.11703 
1 1 1   29   12   14 o   39.252   4.6917   43.714   4.8381   34.791   8.0400 8.922577 9.383383 
1 1 1   29   12   15 o   19.548   5.0950   22.231   7.0703   16.865   7.3380 5.365351 10.18997 
1 1 1   29   13    0 o   14.759   4.4619   14.806   5.9426   14.713   6.6572 0.9353447E-01 8.923732 
1 1 1   29   13    1 o   13.401   4.0418   14.214   6.1006   12.588   5.3034 1.625397 8.083504 
1 1 1   29   13    2 o   14.837   4.2402   15.174   6.2508   14.500   5.7310 0.6743021 8.480358 
1 1 1   29   13    3 o   22.468   4.2360   16.162   6.6567   28.775   5.2406 -12.61347 8.472025 
1 1 1   29   13    4 o   13.936   3.8694   12.775   4.7182   15.098   6.1342 -2.322934 7.738827 
1 1 1   29   13    5 o   16.841   4.8827   18.489   7.4103   15.193   6.3601 3.296879 9.765421 
1 1 1   29   13    6 o   23.617   4.6022   23.005   5.8063   24.228   7.1421 -1.223635 9.204491 
1 1 1   29   13    7 o   17.532   5.2363   18.578   7.9528   16.485   6.8140 2.092667 10.47268 
1 1 1   29   13    8 o   14.943   4.8362   15.799   7.3121   14.087   6.3316 1.711528 9.672398 
1 1 1   29   13    9 o   14.209   4.4903   13.134   5.7566   15.284   6.8930 -2.149939 8.980672 
1 1 1   29   13   10 o   14.189   4.4272   13.808   5.9260   14.570   6.5788 -0.7622013 8.854302 
1 1 1   29   13   11 o   20.585   4.5830   11.536   5.3640   29.634   7.4326 -18.09837 9.166032 
1 1 1   29   13   12 o   14.672   4.5560   12.776   5.7826   16.567   7.0421 -3.791489 9.112037 
1 1 1   29   13   13 o   16.092   4.8681   15.736   6.5984   16.448   7.1592 -0.7112780 9.736135 
1 1 1   29   13   14 o   17.344   5.1257   18.427   7.1831   16.260   7.3140 2.166605 10.25147 
1 1 1   29   13   15 o   14.238   4.8502   14.940   7.2643   13.536   6.4287 1.404242 9.700425 
1 1 1   29   14    0 o   16.722   3.4903   10.055   4.8125   23.389   5.0567 -13.33429 6.980682 
1 1 1   29   14    1 o   14.878   4.1962   14.207   5.8214   15.550   6.0451 -1.342190 8.392375 
1 1 1   29   14    2 o   13.483   4.0228   13.291   5.8851   13.675   5.4861 -0.3846359 8.045583 
1 1 1   29   14    3 o   15.959   4.2703   14.211   6.2370   17.707   5.8345 -3.495722 8.540570 
1 1 1   29   14    4 o   15.378   4.0373   11.877   4.8021   18.879   6.4915 -7.002770 8.074661 
1 1 1   29   14    5 o   29.493   4.9390   24.981   8.5234   34.005   4.9925 -9.024395 9.877985 
1 1 1   29   14    6 o   37.830   3.1743   35.841   4.1214   39.819   4.8290 -3.978123 6.348679 
1 1 1   29   14    7 o   20.626   4.3304   25.591   5.6631   15.660   6.5528 9.930613 8.660839 
1 1 1   29   14    8 o   14.449   4.2829   15.460   6.1221   13.438   5.9910 2.022154 8.565744 
1 1 1   29   14    9 o   23.151   4.7251   27.341   5.7436   18.962   7.5046 8.379177 9.450275 
1 1 1   29   14   10 o   15.704   4.6726   15.549   6.3013   15.860   6.9013 -0.3105307 9.345217 
1 1 1   29   14   11 o   43.787   4.1167   44.362   4.9042   43.213   6.6133 1.149479 8.233308 
1 1 1   29   14   12 o   21.673   5.1319   13.392   6.0266   29.954   8.3081 -16.56176 10.26373 
1 1 1   29   14   13 o   41.113   4.6188   42.356   5.7253   39.870   7.2494 2.486614 9.237538 
1 1 1   29   14   14 o   21.921   6.1768   21.135   9.2053   22.707   8.2387 -1.572149 12.35370 
1 1 1   29   14   15 o   17.191   5.1417   14.758   6.3360   19.625   8.0995 -4.866737 10.28334 
1 1 1   29   15    0 o   17.414   3.8720   14.404   5.6540   20.423   5.2918 -6.018317 7.744098 
1 1 1   29   15    1 o   11.662   3.6626   12.909   5.5938   10.415   4.7295 2.493904 7.325268 
1 1 1   29   15    2 o   14.966   4.2706   15.424   6.3799   14.507   5.6788 0.9173822 8.541181 
1 1 1   29   15    3 o   15.096   4.4316   13.814   6.2729   16.378   6.2614 -2.564874 8.863144 
1 1 1   29   15    4 o   14.242   4.2413   14.466   6.0972   14.018   5.8974 0.4485359 8.482668 
1 1 1   29   15    5 o   13.036   3.8770   10.532   4.7288   15.539   6.1451 -5.007135 7.753926 
1 1 1   29   15    6 o   15.157   4.1110   17.236   5.9422   13.077   5.6827 4.158137 8.222074 
1 1 1   29   15    7 o   14.860   4.2975   15.589   6.1851   14.131   5.9683 1.458130 8.595089 
1 1 1   29   15    8 o   11.100   3.6496   9.6840   4.5587   12.516   5.7005 -2.832225 7.299155 
1 1 1   29   15    9 o   13.842   4.1602   11.263   5.1785   16.421   6.5126 -5.158036 8.320493 
1 1 1   29   15   10 o   32.402   4.4487   36.868   4.8835   27.936   7.4374 8.932074 8.897449 
1 1 1   29   15   11 o   15.284   4.6243   15.078   6.3594   15.490   6.7153 -0.4124279 9.248649 
1 1 1   29   15   12 o   21.655   5.2818   22.945   7.1651   20.364   7.7621 2.580406 10.56352 
1 1 1   29   15   13 f   18.035   5.1859   16.020   6.8013   20.050   7.8305 -4.030308 10.37178 
1 1 1   29   15   14 o   13.115   4.3496   11.300   5.4314   14.931   6.7953 -3.631193 8.699213 
1 1 1   29   15   15 o   14.702   4.7372   14.852   6.5479   14.553   6.8476 0.2983427 9.474478 
1 1 1   29   16    0 o   18.554   3.5650   12.319   5.3091   24.788   4.7591 -12.46956 7.129919 
1 1 1   29   16    1 f   15.838   4.7063   12.595   5.6627   19.081   7.5186 -6.486126 9.412531 
1 1 1   29   16    2 o   13.385   3.7659   11.216   4.5557   15.553   5.9977 -4.337478 7.531751 
1 1 1   29   16    3 o   21.386   4.6719   11.765   4.8952   31.008   7.9589 -19.24291 9.343796 
1 1 1   29   16    4 o   24.664   5.0500   22.928   8.2045   26.400   5.8904 -3.472240 10.10001 
1 1 1   29   16    5 o   15.315   4.0944   14.110   5.3571   16.521   6.1933 -2.411420 8.188732 
1 1 1   29   16    6 o   17.473   4.2671   17.046   5.8144   17.900   6.2471 -0.8548717 8.534275 
1 1 1   29   16    7 o   14.394   4.1963   12.457   5.3207   16.331   6.4905 -3.874808 8.392645 
1 1 1   29   16    8 o   22.205   4.4157   15.404   5.9542   29.006   6.5223 -13.60158 8.831385 
1 1 1   29   16    9 o   22.788   4.5250   25.275   6.0630   20.302   6.7188 4.972879 9.049977 
1 1 1   29   16   10 o   34.550   4.3709   30.244   6.8324   38.856   5.4531 -8.611853 8.741733 
1 1 1   29   16   11 o   15.527   4.5110   14.151   6.1089   16.903   6.6391 -2.751629 9.021998 
1 1 1   29   16   12 o   14.481   4.4117   14.681   6.3106   14.280   6.1669 0.4008627 8.823467 
1 1 1   29   16   13 f   19.108   5.2585   16.948   6.8650   21.268   7.9673 -4.320213 10.51693 
1 1 1   29   16   14 o   15.005   4.6526   15.820   6.5965   14.190   6.5628 1.630303 9.305103 
1 1 1   29   16   15 o   19.672   6.0042   21.035   9.2659   18.309   7.6386 2.725838 12.00849 
1 1 1   29   17    0 o   18.380   3.5888   9.6835   4.0312   27.077   5.9387 -17.39388 7.177639 
1 1 1   29   17    1 o   12.999   3.8820   12.692   5.7410   13.306   5.2268 -0.6139050 7.763952 
1 1 1   29   17    2 o   16.534   4.4169   15.919   6.7390   17.149   5.7116 -1.229158 8.833857 
1 1 1   29   17    3 o   21.143   4.2570   16.981   6.5637   25.305   5.4226 -8.324656 8.513938 
1 1 1   29   17    4 o   28.849   3.4185   22.238   5.0327   35.461   4.6277 -13.22290 6.836969 
1 1 1   29   17    5 o   19.994   4.1801   16.200   5.4978   23.789   6.2981 -7.589655 8.360129 
1 1 1   29   17    6 o   15.888   4.3210   14.560   5.6447   17.217   6.5437 -2.656739 8.641947 
1 1 1   29   17    7 o   13.078   3.9988   12.604   5.3443   13.551   5.9497 -0.9464607 7.997523 
1 1 1   29   17    8 o   13.523   4.1354   12.492   5.5230   14.555   6.1565 -2.062394 8.270835 
1 1 1   29   17    9 o   17.330   4.5316   18.109   6.4653   16.552   6.3516 1.556580 9.063215 
1 1 1   29   17   10 o   15.169   4.3827   13.554   5.7592   16.785   6.6079 -3.230855 8.765460 
1 1 1   29   17   11 o   20.878   5.0744   22.034   7.2032   19.722   7.1491 2.312439 10.14871 
1 1 1   29   17   12 o   27.504   4.4960   30.990   5.9469   24.018   6.7447 6.972681 8.992026 
1 1 1   29   17   13 o   11.344   3.8005   10.279   4.9665   12.410   5.7541 -2.131573 7.601007 
1 1 1   29   17   14 o   14.534   4.8148   12.512   5.7898   16.555   7.6946 -4.042974 9.629626 
1 1 1   29   17   15 f   13.933   4.3952   13.570   6.1816   14.296   6.2496 -0.7262440 8.790324 
1 1 1   29   18    0 o   10.169   3.0007   8.6714   3.9323   11.666   4.5337 -2.994306 6.001459 
1 1 1   29   18    1 o   13.685   3.7756   12.388   5.3219   14.982   5.3569 -2.594019 7.551111 
1 1 1   29   18    2 o   12.263   3.5334   14.051   5.3014   10.475   4.6727 3.575686 7.066728 
1 1 1   29   18    3 o   15.087   3.7524   12.042   4.9960   18.133   5.6003 -6.090643 7.504846 
1 1 1   29   18    4 o   20.081   4.0828   20.360   5.5353   19.802   6.0031 0.5578289 8.165631 
1 1 1   29   18    5 o   15.205   4.0840   16.687   5.8991   13.723   5.6494 2.964081 8.167907 
1 1 1   29   18    6 o   19.292   4.4409   20.756   5.9500   17.829   6.5944 2.926958 8.881886 
1 1 1   29   18    7 o   28.821   4.0812   21.290   6.3617   36.351   5.1142 -15.06046 8.162498 
1 1 1   29   18    8 o   16.724   4.8182   15.976   7.0041   17.473   6.6184 -1.497511 9.636485 
1 1 1   29   18    9 o   16.250   4.4155   12.559   5.5485   19.942   6.8703 -7.383128 8.831067 
1 1 1   29   18   10 o   11.845   3.8839   10.573   4.9631   13.116   5.9755 -2.542615 7.767794 
1 1 1   29   18   11 o   13.018   4.1094   13.806   6.0377   12.230   5.5762 1.575135 8.218812 
1 1 1   29   18   12 o   17.065   4.7374   14.991   6.3864   19.139   6.9989 -4.148495 9.474704 
1 1 1   29   18   13 o   15.074   4.5497   14.443   6.2141   15.705   6.6471 -1.261335 9.099456 
1 1 1   29   18   14 o   12.893   4.1074   12.862   5.7972   12.924   5.8202 -0.6207466E-01 8.214780 
1 1 1   29   18   15 f   17.694   5.4381   17.145   7.1327   18.244   8.2107 -1.098709 10.87617 
1 1 1   29   19    0 o   13.458   3.3828   11.857   4.9321   15.059   4.6312 -3.202125 6.765622 
1 1 1   29   19    1 o   12.305   3.5902   11.715   5.3152   12.896   4.8278 -1.181025 7.180434 
1 1 1   29   19    2 o   15.600   4.2162   11.026   4.6319   20.175   7.0464 -9.148897 8.432428 
1 1 1   29   19    3 f   13.115   3.8406   10.649   5.1754   15.582   5.6759 -4.932963 7.681170 
1 1 1   29   19    4 o   13.442   3.8102   10.053   4.5691   16.831   6.0986 -6.778143 7.620396 
1 1 1   29   19    5 o   14.228   4.3776   17.161   7.1082   11.294   5.1114 5.867580 8.755184 
1 1 1   29   19    6 o   19.583   4.3064   18.953   5.9820   20.213   6.1964 -1.260094 8.612788 
1 1 1   29   19    7 o   15.255   4.1502   12.944   5.4642   17.567   6.2482 -4.622276 8.300437 
1 1 1   29   19    8 o   15.086   4.8292   11.195   5.1037   18.976   8.1997 -7.780300 9.658307 
1 1 1   29   19    9 o   14.323   4.3738   13.324   5.8719   15.322   6.4838 -1.997431 8.747514 
1 1 1   29   19   10 o   20.589   4.5757   19.333   6.5590   21.844   6.3819 -2.510679 9.151494 
1 1 1   29   19   11 o   12.363   4.0110   11.286   5.2566   13.439   6.0599 -2.153794 8.022084 
1 1 1   29   19   12 o   16.859   4.8041   16.252   6.5228   17.466   7.0549 -1.213661 9.608224 
1 1 1   29   19   13 o   15.440   4.5365   12.350   6.0294   18.530   6.7796 -6.179556 9.072906 
1 1 1   29   19   14 o   14.484   4.8060   16.693   7.8053   12.275   5.6094 4.417964 9.611915 
1 1 1   29   19   15 o   18.070   5.4107   18.896   8.4819   17.243   6.7201 1.652994 10.82141 
1 1 1   29   20    0 o   11.710   3.2144   12.330   4.4888   11.090   4.6022 1.240390 6.428819 
1 1 1   29   20    1 o   16.725   4.1612   11.785   5.2071   21.664   6.4923 -9.879280 8.322465 
1 1 1   29   20    2 o   10.590   3.2362   9.6641   4.3947   11.516   4.7516 -1.852009 6.472365 
1 1 1   29   20    3 f   11.794   3.5287   9.5803   4.4331   14.008   5.4914 -4.427226 7.057470 
1 1 1   29   20    4 o   11.738   3.6017   10.124   4.6069   13.352   5.5376 -3.228004 7.203333 
1 1 1   29   20    5 o   12.612   3.6538   9.7436   4.5219   15.480   5.7404 -5.736338 7.307510 
1 1 1   29   20    6 o   15.066   3.8922   12.034   5.3131   18.097   5.6892 -6.062776 7.784349 
1 1 1   29   20    7 o   12.083   3.8422   14.620   6.1676   9.5469   4.5837 5.072946 7.684402 
1 1 1   29   20    8 o   14.299   4.2929   13.277   5.6994   15.322   6.4214 -2.044247 8.585874 
1 1 1   29   20    9 o   12.938   4.2455   13.782   6.5003   12.093   5.4628 1.688383 8.490905 
1 1 1   29   20   10 o   16.135   4.5971   13.860   5.9529   18.410   7.0068 -4.549645 9.194170 
1 1 1   29   20   11 o   15.090   4.4989   11.681   5.4393   18.499   7.1677 -6.818632 8.997874 
1 1 1   29   20   12 o   12.312   3.9946   12.488   5.7063   12.136   5.5914 0.3518190 7.989107 
1 1 1   29   20   13 o   18.720   4.8114   14.544   6.2717   22.896   7.2981 -8.351885 9.622739 
1 1 1   29   20   14 o   17.388   4.7803   14.522   6.2693   20.254   7.2180 -5.732091 9.560516 
1 1 1   29   21    0 o   12.849   3.4393   13.599   4.8572   12.099   4.8705 1.499995 6.878504 
1 1 1   29   21    1 o   15.413   3.8986   15.748   5.7638   15.078   5.2512 0.6709824 7.797216 
1 1 1   29   21    2 o   12.134   3.4215   11.056   4.7341   13.213   4.9410 -2.156954 6.842915 
1 1 1   29   21    3 o   11.128   3.4207   11.103   4.9119   11.152   4.7620 -0.4886723E-01 6.841333 
1 1 1   29   21    4 o   13.793   3.7103   11.346   5.0367   16.240   5.4494 -4.893850 7.420526 
1 1 1   29   21    5 o   11.271   3.6190   11.930   5.4058   10.612   4.8130 1.318917 7.237917 
1 1 1   29   21    6 o   12.944   3.8932   11.472   5.2838   14.416   5.7193 -2.943995 7.786494 
1 1 1   29   21    7 o   16.441   4.3534   16.210   6.3730   16.671   5.9324 -0.4617691 8.706845 
1 1 1   29   21    8 o   17.310   4.6947   18.450   6.9763   16.170   6.2843 2.280334 9.389413 
1 1 1   29   21    9 o   14.706   4.4254   16.086   6.7826   13.326   5.6861 2.760084 8.850777 
1 1 1   29   21   10 o   19.665   4.9942   21.414   7.3051   17.917   6.8121 3.497017 9.988463 
1 1 1   29   21   11 o   13.505   4.2490   14.767   6.3755   12.242   5.6187 2.525043 8.498038 
1 1 1   29   21   12 o   15.401   4.6206   16.303   6.8586   14.500   6.1936 1.803153 9.241274 
1 1 1   29   21   13 o   17.981   5.0466   19.460   7.6202   16.501   6.6185 2.959257 10.09313 
1 1 1   29   22    2 o   14.641   3.5958   18.644   5.4425   10.637   4.7010 8.006505 7.191668 
1 1 1   29   22    3 o   10.977   3.4804   11.821   5.0898   10.133   4.7485 1.687512 6.960885 
1 1 1   29   22    4 o   11.765   3.5155   10.193   4.9011   13.338   5.0411 -3.145477 7.030911 
1 1 1   29   22    5 o   16.763   4.3126   16.364   6.5182   17.162   5.6486 -0.7979965 8.625122 
1 1 1   29   22    6 o   20.129   4.3622   20.552   6.4706   19.707   5.8521 0.8456059 8.724445 
1 1 1   29   22    7 o   19.592   5.2826   15.017   6.3829   24.167   8.4191 -9.150806 10.56517 
1 1 1   29   22    8 o   12.934   4.0025   11.393   5.3452   14.476   5.9590 -3.082788 8.005019 
1 1 1   29   22    9 o   14.023   4.7273   11.178   5.3700   16.868   7.7816 -5.690420 9.454603 
1 1 1   29   22   10 o   13.594   4.2999   12.480   5.8518   14.708   6.3018 -2.228512 8.599844 
1 1 1   29   22   11 o   15.421   4.6246   14.720   6.5577   16.123   6.5228 -1.402347 9.249291 
1 1 1   29   23    6 o   13.799   4.1425   16.143   6.5630   11.455   5.0565 4.688369 8.284999 
1 1 1   29   23    7 o   13.020   4.0855   14.552   6.3288   11.487   5.1685 3.064399 8.171068 
1 1 1   29   23    8 o   17.628   5.5788   18.056   8.3171   17.200   7.4377 0.8560696 11.15770 
1 1 1   30    7    1 o   18.335   5.0026   17.289   7.2064   19.381   6.9405 -2.092590 10.00514 
1 1 1   30    7    2 o   21.383   4.8592   15.884   6.7879   26.882   6.9550 -10.99783 9.718420 
1 1 1   30    7    3 o   18.646   4.8209   15.137   6.5107   22.154   7.1118 -7.016998 9.641882 
1 1 1   30    7    4 o   18.330   4.9242   15.380   6.7342   21.281   7.1862 -5.900458 9.848413 
1 1 1   30    8    0 o   15.618   4.7160   14.660   6.4638   16.577   6.8689 -1.917182 9.432029 
1 1 1   30    8    1 o   15.134   4.5606   13.458   6.0952   16.811   6.7856 -3.352961 9.121166 
1 1 1   30    8    2 o   22.253   4.2981   14.235   6.1831   30.271   5.9719 -16.03651 8.596125 
1 1 1   30    8    3 o   22.667   4.7514   18.658   7.0727   26.676   6.3466 -8.018225 9.502761 
1 1 1   30    8    4 o   27.468   4.9399   19.692   5.0547   35.244   8.4888 -15.55271 9.879741 
1 1 1   30    8    5 o   17.451   5.1247   18.376   7.5386   16.526   6.9439 1.850683 10.24931 
1 1 1   30    8    6 f   14.512   4.7269   16.179   7.3490   12.846   5.9469 3.332937 9.453762 
1 1 1   30    9    0 o   19.526   4.7912   16.507   6.7946   22.545   6.7568 -6.038651 9.582354 
1 1 1   30    9    1 o   14.505   4.3068   12.373   5.5790   16.636   6.5628 -4.262541 8.613686 
1 1 1   30    9    2 o   13.993   4.4425   13.575   6.2531   14.411   6.3121 -0.8354740 8.885053 
1 1 1   30    9    3 o   13.996   4.4339   13.777   6.1524   14.214   6.3865 -0.4372158 8.867872 
1 1 1   30    9    4 o   23.641   5.6080   22.749   8.1570   24.533   7.6982 -1.783545 11.21605 
1 1 1   30    9    5 o   16.726   4.4054   15.480   5.5630   17.973   6.8325 -2.492471 8.810836 
1 1 1   30    9    6 o   16.936   5.1361   17.961   7.7433   15.911   6.7498 2.050408 10.27216 
1 1 1   30    9    7 o   13.408   4.2330   12.648   5.4820   14.168   6.4513 -1.520267 8.465928 
1 1 1   30    9    8 o   15.555   4.9904   16.017   7.4362   15.092   6.6571 0.9244919 9.980721 
1 1 1   30   10    0 o   13.959   4.2350   14.063   6.0187   13.855   5.9596 0.2081919 8.470019 
1 1 1   30   10    1 o   14.649   4.6429   13.051   5.8492   16.246   7.2119 -3.195360 9.285738 
1 1 1   30   10    2 o   15.240   4.5605   13.830   6.0443   16.651   6.8308 -2.820851 9.120974 
1 1 1   30   10    3 o   22.021   4.8003   15.782   6.8070   28.260   6.7702 -12.47828 9.600513 
1 1 1   30   10    4 o   29.293   4.8846   21.343   7.8861   37.242   5.7658 -15.89899 9.769114 
1 1 1   30   10    5 o   20.238   5.4687   21.006   8.0769   19.471   7.3750 1.534191 10.93739 
1 1 1   30   10    6 o   14.433   4.3712   13.951   5.5286   14.914   6.7722 -0.9623213 8.742351 
1 1 1   30   10    7 o   17.013   5.1296   15.929   7.2350   18.097   7.2735 -2.168462 10.25912 
1 1 1   30   10    8 o   15.283   4.8993   15.360   7.0199   15.205   6.8362 0.1550255 9.798571 
1 1 1   30   10    9 o   16.194   5.1494   15.798   7.2460   16.590   7.3185 -0.7921906 10.29877 
1 1 1   30   11    0 o   17.441   4.5203   14.590   6.3813   20.292   6.4040 -5.701489 9.040537 
1 1 1   30   11    1 o   16.961   4.6299   15.232   6.6163   18.689   6.4782 -3.457253 9.259745 
1 1 1   30   11    2 o   16.361   4.3797   12.768   5.8484   19.953   6.5210 -7.185284 8.759384 
1 1 1   30   11    3 o   16.083   4.6590   15.224   6.6686   16.941   6.5081 -1.717287 9.318058 
1 1 1   30   11    4 o   17.954   4.8586   16.273   6.3707   19.635   7.3374 -3.362032 9.717212 
1 1 1   30   11    5 o   17.155   5.0329   15.060   6.8785   19.250   7.3490 -4.189845 10.06589 
1 1 1   30   11    6 o   15.917   4.8199   14.597   6.6283   17.237   6.9995 -2.640072 9.639894 
1 1 1   30   11    7 o   14.035   4.5751   14.731   6.7821   13.339   6.1423 1.391837 9.150141 
1 1 1   30   11    8 o   13.504   4.2390   13.652   5.7200   13.356   6.2576 0.2959461 8.477977 
1 1 1   30   11    9 o   13.899   4.4292   10.738   5.1149   17.060   7.2324 -6.321712 8.858317 
1 1 1   30   11   10 o   13.666   4.3107   11.235   5.1156   16.096   6.9397 -4.861507 8.621436 
1 1 1   30   12    0 o   19.221   4.0706   13.915   5.8946   24.528   5.6154 -10.61298 8.141209 
1 1 1   30   12    1 o   18.647   5.1813   15.997   6.4126   21.297   8.1403 -5.300248 10.36270 
1 1 1   30   12    2 o   15.755   4.8615   13.252   5.9922   18.259   7.6570 -5.007541 9.723020 
1 1 1   30   12    3 o   17.343   4.8410   16.684   6.9391   18.001   6.7521 -1.317226 9.682054 
1 1 1   30   12    4 o   16.465   5.0809   16.387   6.9815   16.542   7.3837 -0.1548004 10.16173 
1 1 1   30   12    5 o   15.343   4.5163   13.556   6.2344   17.130   6.5360 -3.573364 9.032537 
1 1 1   30   12    6 o   14.431   4.1287   12.691   5.1423   16.170   6.4609 -3.478400 8.257477 
1 1 1   30   12    7 o   19.934   5.7359   20.956   8.0440   18.912   8.1789 2.044338 11.47174 
1 1 1   30   12    8 o   16.904   5.2369   17.357   7.6057   16.452   7.2010 0.9050808 10.47382 
1 1 1   30   12    9 o   23.881   5.8340   23.094   8.7534   24.668   7.7149 -1.574135 11.66795 
1 1 1   30   12   10 o   19.597   5.5206   16.688   7.6286   22.506   7.9820 -5.818140 11.04119 
1 1 1   30   12   11 o   13.699   4.3585   13.510   5.9182   13.889   6.4000 -0.3792925 8.716959 
1 1 1   30   13    0 o   12.593   3.8812   11.692   5.3135   13.494   5.6587 -1.801878 7.762333 
1 1 1   30   13    1 o   15.790   4.2477   11.932   5.4825   19.647   6.4894 -7.715641 8.495346 
1 1 1   30   13    2 o   16.174   4.3031   12.105   5.6765   20.244   6.4686 -8.139195 8.606105 
1 1 1   30   13    3 o   16.578   4.6449   14.092   6.1725   19.063   6.9427 -4.970366 9.289824 
1 1 1   30   13    4 f   14.925   4.4692   14.688   6.4506   15.163   6.1873 -0.4743290 8.938351 
1 1 1   30   13    5 o   13.103   3.8396   11.441   4.6195   14.765   6.1344 -3.324214 7.679290 
1 1 1   30   13    6 o   18.122   5.0932   19.018   7.6663   17.226   6.7076 1.792189 10.18643 
1 1 1   30   13    7 o   14.223   4.2647   10.663   4.8446   17.783   7.0199 -7.120758 8.529302 
1 1 1   30   13    8 o   19.887   4.6809   20.817   6.1840   18.957   7.0286 1.859673 9.361807 
1 1 1   30   13    9 o   16.068   4.6086   12.254   5.5697   19.882   7.3441 -7.628570 9.217224 
1 1 1   30   13   10 o   13.782   4.4990   13.812   5.9820   13.752   6.7216 0.5995274E-01 8.998043 
1 1 1   30   13   11 o   16.148   5.1842   16.843   7.8430   15.454   6.7815 1.389191 10.36832 
1 1 1   30   14    0 o   13.658   3.9685   13.559   5.7343   13.756   5.4876 -0.1978025 7.936994 
1 1 1   30   14    1 o   11.537   3.7232   12.935   5.7793   10.140   4.6956 2.794845 7.446426 
1 1 1   30   14    2 f   16.481   4.9712   14.916   6.1651   18.045   7.8001 -3.129178 9.942308 
1 1 1   30   14    3 o   15.695   4.4322   16.144   6.5847   15.246   5.9346 0.8984585 8.864401 
1 1 1   30   14    4 o   17.545   4.5784   15.251   6.5679   19.839   6.3805 -4.588381 9.156886 
1 1 1   30   14    5 o   18.123   4.3919   13.558   5.0727   22.688   7.1709 -9.130415 8.783710 
1 1 1   30   14    6 o   19.940   4.9251   17.125   6.8656   22.755   7.0631 -5.630379 9.850125 
1 1 1   30   14    7 o   18.965   5.3417   18.008   7.8492   19.923   7.2473 -1.914907 10.68336 
1 1 1   30   14    8 o   15.167   4.7938   14.817   7.0221   15.517   6.5279 -0.6995792 9.587629 
1 1 1   30   14    9 o   16.934   5.3194   17.147   7.8304   16.721   7.2019 0.4262257 10.63878 
1 1 1   30   14   10 o   13.416   4.3273   13.287   5.8841   13.545   6.3466 -0.2581854 8.654580 
1 1 1   30   14   11 o   14.342   4.4404   11.901   5.5406   16.783   6.9406 -4.881781 8.880857 
1 1 1   30   14   12 o   16.569   5.3222   16.045   7.5787   17.092   7.4743 -1.046976 10.64431 
1 1 1   30   15    0 o   15.674   3.7831   12.245   5.4324   19.102   5.2665 -6.857502 7.566171 
1 1 1   30   15    1 o   18.781   3.7320   11.713   5.3004   25.849   5.2553 -14.13637 7.464035 
1 1 1   30   15    2 o   18.979   4.1668   13.551   5.9137   24.408   5.8716 -10.85656 8.333547 
1 1 1   30   15    3 o   14.236   4.3495   14.174   6.2211   14.299   6.0804 -0.1247063 8.699057 
1 1 1   30   15    4 o   13.043   3.7619   13.827   5.0893   12.258   5.5413 1.569561 7.523727 
1 1 1   30   15    5 o   16.301   4.9169   16.266   7.1639   16.336   6.7368 -0.7033539E-01 9.833898 
1 1 1   30   15    6 o   18.521   4.2345   14.544   5.7176   22.497   6.2475 -7.953557 8.468924 
1 1 1   30   15    7 o   21.548   4.4283   24.120   5.8170   18.975   6.6784 5.145496 8.856571 
1 1 1   30   15    8 o   17.744   4.6733   19.063   6.5418   16.425   6.6756 2.637630 9.346557 
1 1 1   30   15    9 o   14.403   4.4532   12.138   5.4905   16.667   7.0126 -4.529485 8.906338 
1 1 1   30   15   10 o   14.135   4.4566   10.985   5.2755   17.285   7.1842 -6.300094 8.913147 
1 1 1   30   15   11 o   18.319   5.3573   16.078   7.4747   20.560   7.6766 -4.482567 10.71452 
1 1 1   30   15   12 o   26.423   5.3771   23.269   7.1973   29.577   7.9907 -6.308290 10.75420 
1 1 1   30   16    0 o   12.743   3.8583   11.135   5.2118   14.352   5.6908 -3.216886 7.716694 
1 1 1   30   16    1 o   13.282   3.8991   12.467   5.5093   14.097   5.5190 -1.629628 7.798204 
1 1 1   30   16    2 f   13.448   4.0906   12.947   5.8200   13.949   5.7499 -1.001832 8.181296 
1 1 1   30   16    3 o   17.118   4.6866   15.978   6.7574   18.259   6.4957 -2.281764 9.373171 
1 1 1   30   16    4 o   21.866   4.9828   12.220   5.0036   31.512   8.6184 -19.29200 9.965566 
1 1 1   30   16    5 f   22.601   5.1758   12.887   5.3850   32.315   8.8408 -19.42781 10.35168 
1 1 1   30   16    6 o   19.340   4.5784   17.215   6.0704   21.464   6.8554 -4.249620 9.156737 
1 1 1   30   16    7 o   15.408   4.3742   12.553   5.5077   18.263   6.7970 -5.710278 8.748348 
1 1 1   30   16    8 o   13.128   4.0473   11.144   5.0976   15.112   6.2878 -3.967581 8.094556 
1 1 1   30   16    9 o   17.254   4.5496   14.730   6.2538   19.778   6.6096 -5.047558 9.099274 
1 1 1   30   16   10 o   23.225   5.9232   23.702   7.0257   22.747   9.5382 0.9556923 11.84648 
1 1 1   30   16   11 o   14.848   4.5376   13.868   5.9901   15.828   6.8175 -1.959852 9.075195 
1 1 1   30   16   12 o   13.784   4.2876   14.151   6.2507   13.416   5.8704 0.7349014 8.575174 
1 1 1   30   17    0 f   11.502   3.5048   13.711   5.5857   9.2925   4.2349 4.418595 7.009583 
1 1 1   30   17    1 o   14.366   4.4578   13.768   5.9834   14.963   6.6097 -1.195261 8.915676 
1 1 1   30   17    2 o   10.110   3.2341   8.9163   4.0466   11.304   5.0461 -2.387364 6.468230 
1 1 1   30   17    3 o   11.421   3.4691   8.7805   4.0842   14.061   5.6087 -5.280732 6.938160 
1 1 1   30   17    4 o   16.005   4.6657   15.995   7.0994   16.016   6.0557 -0.2036381E-01 9.331334 
1 1 1   30   17    5 o   13.731   3.9779   11.407   4.9650   16.054   6.2164 -4.647317 7.955764 
1 1 1   30   17    6 o   12.451   3.9366   11.900   5.2369   13.003   5.8789 -1.103784 7.873130 
1 1 1   30   17    7 o   14.322   4.3186   11.648   5.3060   16.995   6.8153 -5.346901 8.637226 
1 1 1   30   17    8 o   16.922   4.4295   14.219   5.9347   19.625   6.5773 -5.405303 8.858980 
1 1 1   30   17    9 o   15.078   4.4087   14.800   6.2199   15.356   6.2497 -0.5557442 8.817389 
1 1 1   30   17   10 o   15.319   4.5836   12.868   5.8004   17.770   7.0987 -4.902261 9.167107 
1 1 1   30   17   11 o   13.051   4.1190   10.858   5.1867   15.245   6.4003 -4.386418 8.238076 
1 1 1   30   18    0 o   14.518   4.1545   12.141   5.4620   16.895   6.2614 -4.754146 8.308939 
1 1 1   30   18    1 o   11.410   3.3177   8.9804   4.0799   13.840   5.2328 -4.859536 6.635344 
1 1 1   30   18    2 o   18.232   4.8324   13.714   6.2173   22.751   7.3995 -9.036773 9.664707 
1 1 1   30   18    3 o   12.559   3.5441   9.1216   4.1233   15.997   5.7655 -6.875044 7.088181 
1 1 1   30   18    4 o   14.294   4.2260   13.762   6.1914   14.827   5.7536 -1.065180 8.452021 
1 1 1   30   18    5 o   11.197   3.5801   9.4192   4.4678   12.975   5.5952 -3.555758 7.160142 
1 1 1   30   18    6 o   13.518   4.0116   10.461   4.8155   16.576   6.4174 -6.115728 8.023216 
1 1 1   30   18    7 o   13.360   4.1068   10.727   4.9198   15.994   6.5771 -5.266739 8.213590 
1 1 1   30   18    8 o   26.500   6.0103   31.112   7.9863   21.889   8.9842 9.223488 12.02068 
1 1 1   30   18    9 f   15.766   4.6678   13.471   5.9296   18.061   7.2106 -4.589161 9.335584 
1 1 1   30   18   10 o   21.111   5.4476   21.306   8.1668   20.917   7.2117 0.3886909 10.89518 
1 1 1   30   18   11 o   15.044   4.3876   13.209   5.8575   16.880   6.5341 -3.670453 8.775222 
1 1 1   30   19    2 o   10.911   3.2823   9.0235   4.0965   12.799   5.1296 -3.775361 6.564655 
1 1 1   30   19    3 o   12.928   3.9099   11.982   5.5918   13.873   5.4664 -1.890867 7.819847 
1 1 1   30   19    4 o   12.955   4.2764   10.172   4.6224   15.737   7.1961 -5.564914 8.552810 
1 1 1   30   19    5 o   19.478   4.3644   16.952   6.0887   22.004   6.2546 -5.052128 8.728828 
1 1 1   30   19    6 o   13.763   3.8555   10.633   4.9069   16.893   5.9483 -6.259250 7.711075 
1 1 1   30   19    7 o   19.203   3.7307   11.167   5.0549   27.240   5.4882 -16.07313 7.461371 
1 1 1   30   19    8 o   19.331   4.7770   17.866   6.3119   20.795   7.1720 -2.928179 9.553916 
1 1 1   30   19    9 o   15.210   4.4385   11.320   5.2190   19.100   7.1807 -7.779892 8.876935 
1 1 1   30   19   10 o   17.821   4.7061   16.774   6.3693   18.867   6.9297 -2.093204 9.412146 
1 1 1   30   20    5 o   15.620   4.1467   18.272   6.1079   12.967   5.6101 5.305292 8.293304 
1 1 1   30   20    6 o   20.444   4.4906   19.656   6.3467   21.233   6.3546 -1.576990 8.981157 
1 1 1   30   20    7 o   17.053   4.8930   18.348   7.5614   15.757   6.2121 2.591884 9.786004 
1 1 1   30   20    8 o   22.431   4.3793   16.276   6.4286   28.587   5.9486 -12.31155 8.758618 
#END OF REFLECTIONS
