data_r4cxwsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4cxw 
_cell.length_a      141.6130 
_cell.length_b      141.6130 
_cell.length_c      83.8120 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   120.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00003 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   3.043 
_diffrn_reflns.pdbx_d_res_low    40.880 
_diffrn_reflns.limit_h_max       39 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       40 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       27 
_diffrn_reflns.limit_l_min       -27 
_diffrn_reflns.number            11833 
_diffrn_reflns.pdbx_number_obs   11833 
# 
_entry.id   4cxw 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4cxw 
_symmetry.space_group_name_H-M   'H 3' 
_symmetry.Int_Tables_number      146 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'                 
2 '-Y,  X-Y,  Z'              
3 '-X+Y,  -X,  Z'             
4 'X+2/3,  Y+1/3,  Z+1/3'     
5 '-Y+2/3,  X-Y+1/3,  Z+1/3'  
6 '-X+Y+2/3,  -X+1/3,  Z+1/3' 
7 'X+1/3,  Y+2/3,  Z+2/3'     
8 '-Y+1/3,  X-Y+2/3,  Z+2/3'  
9 '-X+Y+1/3,  -X+2/3,  Z+2/3' 
# 
#
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    0    0    3 o   17.760   0.3230   17.880   0.4600   17.630   0.4536 0.2544000 0.6461000 
1 1 1    0    0    6 o   28.990   0.7455  ?   ?    28.990   0.7455      ?      ? 
1 1 1    0    0   15 o   13.210   0.3240  ?   ?    13.210   0.3240      ?      ? 
1 1 1    0    0   18 o   21.010   0.6100  ?   ?    21.010   0.6100      ?      ? 
1 1 1    0    0   24 o   10.730   0.6201  ?   ?    10.730   0.6201      ?      ? 
1 1 1    0    0   27 o   3.4900   1.0570  ?   ?    3.4900   1.0570      ?      ? 
1 1 1    0    1  -25 o   1.5760   0.6779   1.5760   0.6779  ?   ?       ?      ? 
1 1 1    0    1  -22 o   1.5080   0.6288   1.5080   0.6288  ?   ?       ?      ? 
1 1 1    0    1  -19 o   2.0310   0.5951   2.0310   0.5951  ?   ?       ?      ? 
1 1 1    0    1  -16 o   8.1730   0.2132   8.1730   0.2132  ?   ?       ?      ? 
1 1 1    0    1  -13 o   4.6910   0.5737   5.8170   0.2055   3.5660   1.1290 2.251000 1.147000 
1 1 1    0    1  -10 o   31.820   0.4648   31.090   0.3592   32.550   0.8573 -1.456000 0.9295000 
1 1 1    0    1   -7 o   11.810   0.1576   11.780   0.1768   11.830   0.2609 -0.4226000E-01 0.3151000 
1 1 1    0    1   -4 o   18.610   0.1964   18.870   0.2811   18.350   0.2742 0.5128000 0.3928000 
1 1 1    0    1    5 o   33.960   0.3933   33.920   0.4963   33.990   0.6102 -0.6758000E-01 0.7865000 
1 1 1    0    1    8 o   40.680   0.5158  ?   ?    40.680   0.5158      ?      ? 
1 1 1    0    1   11 o   22.170   0.3316   21.140   0.6020   23.200   0.2785 -2.068000 0.6633000 
1 1 1    0    1   14 o   14.170   0.3571   10.620   0.6650   17.710   0.2603 -7.097000 0.7141000 
1 1 1    0    1   17 o   7.7290   0.2264  ?   ?    7.7290   0.2264      ?      ? 
1 1 1    0    1   20 o   7.1880   0.2742  ?   ?    7.1880   0.2742      ?      ? 
1 1 1    0    1   23 o   6.9220   0.4098  ?   ?    6.9220   0.4098      ?      ? 
1 1 1    0    1   26 o   1.7680   0.7206  ?   ?    1.7680   0.7206      ?      ? 
1 1 1    0    2  -26 o   2.1050   0.7649   2.1050   0.7649  ?   ?       ?      ? 
1 1 1    0    2  -23 o   3.5980   0.7252   3.5980   0.7252  ?   ?       ?      ? 
1 1 1    0    2  -20 o   9.1620   0.2480   9.1620   0.2480  ?   ?       ?      ? 
1 1 1    0    2  -17 o   2.3860   0.6310   2.2070   0.5329   2.5650   1.1440 -0.3579000 1.262000 
1 1 1    0    2  -14 o   10.070   0.3995   11.960   0.2109   8.1800   0.7707 3.783000 0.7991000 
1 1 1    0    2  -11 o   10.280   0.2371   10.550   0.1804   10.010   0.4385 0.5395000 0.4742000 
1 1 1    0    2   -8 o   28.590   0.3361   28.580   0.4253   28.610   0.5205 -0.3180000E-01 0.6722000 
1 1 1    0    2   -5 o   19.260   0.2049   19.440   0.2922   19.090   0.2872 0.3435000 0.4098000 
1 1 1    0    2   -2 o   28.330   0.3281   27.740   0.4046   28.920   0.5166 -1.183000 0.6562000 
1 1 1    0    2    4 o   28.170   0.3584   28.140   0.5061   28.210   0.5077 -0.7166000E-01 0.7169000 
1 1 1    0    2    7 f   18.680   0.2036   18.650   0.2872   18.710   0.2885 -0.6183000E-01 0.4071000 
1 1 1    0    2   10 o   12.990   0.1706   13.060   0.2794   12.920   0.1958 0.1400000 0.3412000 
1 1 1    0    2   13 o   7.4860   0.5267   5.1930   1.0320   9.7800   0.2109 -4.587000 1.053000 
1 1 1    0    2   16 o   6.4280   0.6885   3.7900   1.3570   9.0650   0.2315 -5.276000 1.377000 
1 1 1    0    2   19 o   7.1770   0.2428  ?   ?    7.1770   0.2428      ?      ? 
1 1 1    0    2   22 o   7.6020   0.2894  ?   ?    7.6020   0.2894      ?      ? 
1 1 1    0    2   25 o   1.7620   0.7102  ?   ?    1.7620   0.7102      ?      ? 
1 1 1    0    3  -27 o   2.7420   0.8162   2.7420   0.8162  ?   ?       ?      ? 
1 1 1    0    3  -24 o   5.1550   0.4285   5.1550   0.4285  ?   ?       ?      ? 
1 1 1    0    3  -21 o   8.6720   0.7751   13.390   0.3000   3.9570   1.5210 9.429000 1.550000 
1 1 1    0    3  -18 o   4.5510   0.7082   5.8400   0.3556   3.2620   1.3710 2.578000 1.416000 
1 1 1    0    3  -15 o   9.8020   0.4138   12.290   0.2181   7.3150   0.7983 4.972000 0.8275000 
1 1 1    0    3  -12 o   12.190   0.4012  ?   ?    12.190   0.4012      ?      ? 
1 1 1    0    3   -9 o   25.820   0.2905   26.060   0.3394   25.580   0.4716 0.4858000 0.5810000 
1 1 1    0    3   -6 o   13.850   0.2367   13.970   0.2743   13.730   0.3857 0.2433000 0.4733000 
1 1 1    0    3   -3 o   5.6350   0.1084   5.7480   0.1538   5.5220   0.1528 0.2253000 0.2168000 
1 1 1    0    3    0 o   43.730   0.7818  ?   ?    43.730   0.7818      ?      ? 
1 1 1    0    3    3 o   26.160   0.3333   26.510   0.4774   25.810   0.4652 0.7041000 0.6666000 
1 1 1    0    3    6 o   12.560   0.3544  ?   ?    12.560   0.3544      ?      ? 
1 1 1    0    3    9 o   40.370   0.4452   40.240   0.7264   40.500   0.5150 -0.2564000 0.8904000 
1 1 1    0    3   12 o   12.040   0.2463   12.120   0.4119   11.970   0.2701 0.1569000 0.4926000 
1 1 1    0    3   15 o   4.7270   0.5771   2.7250   1.1310   6.7290   0.2314 -4.004000 1.154000 
1 1 1    0    3   18 f   7.0860   0.7434   3.4900   1.4540   10.680   0.3107 -7.192000 1.487000 
1 1 1    0    3   21 o   4.9450   0.7391   3.4830   1.4380   6.4060   0.3404 -2.923000 1.478000 
1 1 1    0    3   24 o   1.8530   0.7281  ?   ?    1.8530   0.7281      ?      ? 
1 1 1    0    3   27 o   1.0320   0.5149  ?   ?    1.0320   0.5149      ?      ? 
1 1 1    0    4  -25 o   2.0280   0.7430   2.0280   0.7430  ?   ?       ?      ? 
1 1 1    0    4  -22 f   2.6130   0.7277   2.5760   0.7035   2.6500   1.2740 -0.7395000E-01 1.455000 
1 1 1    0    4  -19 o   13.100   0.6560   23.560   0.3879   2.6450   1.2530 20.92000 1.312000 
1 1 1    0    4  -16 o   1.9710   0.5548   1.6750   0.5590   2.2670   0.9584 -0.5927000 1.110000 
1 1 1    0    4  -13 o   2.1260   0.3308   1.8580   0.4354   2.3940   0.4982 -0.5354000 0.6617000 
1 1 1    0    4  -10 o   9.1570   0.1535   9.3810   0.1978   8.9330   0.2348 0.4481000 0.3070000 
1 1 1    0    4   -7 o   18.080   0.2215   18.650   0.2899   17.510   0.3350 1.139000 0.4430000 
1 1 1    0    4   -4 o   32.210   0.3340   32.400   0.4753   32.020   0.4694 0.3785000 0.6680000 
1 1 1    0    4   -1 o   9.1740   0.1119   9.2690   0.1259   9.0780   0.1851 0.1903000 0.2238000 
1 1 1    0    4    2 o   40.470   0.4664   40.580   0.5903   40.360   0.7223 0.2161000 0.9328000 
1 1 1    0    4    5 o   8.5090   0.1401   8.7960   0.1996   8.2210   0.1967 0.5746000 0.2802000 
1 1 1    0    4    8 o   4.5870   0.1277   4.4310   0.1969   4.7430   0.1626 -0.3119000 0.2554000 
1 1 1    0    4   11 o   9.6750   0.1542   9.9320   0.2543   9.4170   0.1746 0.5153000 0.3085000 
1 1 1    0    4   14 o   7.0860   0.1751   6.8070   0.2879   7.3640   0.1994 -0.5574000 0.3502000 
1 1 1    0    4   17 o   6.5420   0.6579   3.1990   1.2930   9.8850   0.2460 -6.687000 1.316000 
1 1 1    0    4   20 o   3.2620   0.7991   3.5720   1.4920   2.9510   0.5735 0.6219000 1.598000 
1 1 1    0    4   23 o   2.2810   0.7864   2.9400   1.3760   1.6230   0.7617 1.318000 1.573000 
1 1 1    0    4   26 o   2.2980   0.7657  ?   ?    2.2980   0.7657      ?      ? 
1 1 1    0    5  -26 f   1.4930   0.5446   1.2050   0.5893   1.7820   0.9160 -0.5775000 1.089000 
1 1 1    0    5  -23 o   3.0290   0.8242   3.0290   0.8242  ?   ?       ?      ? 
1 1 1    0    5  -20 o   7.5960   0.6723   12.260   0.2854   2.9290   1.3140 9.332000 1.345000 
1 1 1    0    5  -17 o   16.980   0.3188   17.120   0.3744   16.840   0.5160 0.2781000 0.6375000 
1 1 1    0    5  -14 o   14.210   0.2582   14.210   0.2582  ?   ?       ?      ? 
1 1 1    0    5  -11 o   6.2790   0.1947   5.9510   0.2102   6.6080   0.3277 -0.6574000 0.3894000 
1 1 1    0    5   -8 o   11.140   0.1606   11.040   0.2026   11.250   0.2494 -0.2181000 0.3213000 
1 1 1    0    5   -5 o   18.090   0.2945   18.020   0.3393   18.170   0.4814 -0.1528000 0.5890000 
1 1 1    0    5   -2 o   3.9490   0.0958   4.0060   0.0964   3.8910   0.1655 0.1151000 0.1916000 
1 1 1    0    5    1 f   18.060   0.3284   18.060   0.3284  ?   ?       ?      ? 
1 1 1    0    5    7 o   29.200   0.3450   29.900   0.5444   28.490   0.4238 1.410000 0.6899000 
1 1 1    0    5   10 o   6.9090   0.1430   6.7640   0.2328   7.0530   0.1661 -0.2885000 0.2860000 
1 1 1    0    5   13 o   6.5840   0.1731   6.5000   0.2711   6.6690   0.2154 -0.1688000 0.3463000 
1 1 1    0    5   16 o   17.880   0.2376   18.050   0.3906   17.710   0.2709 0.3430000 0.4753000 
1 1 1    0    5   19 o   6.0440   0.6835   2.9760   1.3390   9.1120   0.2747 -6.136000 1.367000 
1 1 1    0    5   22 o   2.1310   0.7490   2.8670   1.3590   1.3950   0.6294 1.472000 1.498000 
1 1 1    0    5   25 o   2.1270   0.6349   1.9300   0.9894   2.3240   0.7960 -0.3938000 1.270000 
1 1 1    0    6  -27 o   1.2310   0.4473   1.1100   0.5540   1.3510   0.7025 -0.2419000 0.8946000 
1 1 1    0    6  -24 o   3.5870   0.6688   4.8110   0.6546   2.3630   1.1660 2.448000 1.338000 
1 1 1    0    6  -21 o   3.5330   0.6709   4.3320   0.4569   2.7330   1.2620 1.599000 1.342000 
1 1 1    0    6  -18 o   9.1960   0.2506   9.5590   0.3339   8.8320   0.3738 0.7276000 0.5012000 
1 1 1    0    6  -15 o   1.7800   0.4022   1.9260   0.5066   1.6340   0.6250 0.2922000 0.8045000 
1 1 1    0    6  -12 o   7.3550   0.1636   7.0790   0.2175   7.6310   0.2444 -0.5520000 0.3272000 
1 1 1    0    6   -9 o   6.3260   0.1397   6.4630   0.1603   6.1880   0.2289 0.2742000 0.2794000 
1 1 1    0    6   -6 o   19.510   0.2377   19.420   0.2983   19.600   0.3701 -0.1871000 0.4753000 
1 1 1    0    6   -3 o   19.460   0.2206   19.540   0.2534   19.380   0.3612 0.1532000 0.4412000 
1 1 1    0    6    0 o   20.830   0.2702   20.750   0.3806   20.900   0.3835 -0.1498000 0.5403000 
1 1 1    0    6    3 o   28.860   0.3006   28.740   0.4227   28.990   0.4275 -0.2461000 0.6012000 
1 1 1    0    6    6 o   9.9550   0.1620   9.6620   0.2228   10.250   0.2352 -0.5867000 0.3239000 
1 1 1    0    6    9 o   43.020   0.4759   42.700   0.7754   43.330   0.5521 -0.6244000 0.9519000 
1 1 1    0    6   12 o   2.5270   0.3619   2.6440   0.5759   2.4110   0.4385 0.2330000 0.7239000 
1 1 1    0    6   15 o   7.4750   0.2145  ?   ?    7.4750   0.2145      ?      ? 
1 1 1    0    6   18 o   2.6430   0.5756   2.2840   0.9758   3.0010   0.6109 -0.7173000 1.151000 
1 1 1    0    6   21 o   5.2590   0.7693   3.8000   1.5040   6.7180   0.3263 -2.918000 1.539000 
1 1 1    0    6   24 o   2.4560   0.7511   2.5680   1.2720   2.3450   0.7992 0.2231000 1.502000 
1 1 1    0    6   27 o   1.1290   0.4135   1.2520   0.6521   1.0050   0.5087 0.2465000 0.8270000 
1 1 1    0    7  -25 o   3.8280   0.7559   4.9650   0.7423   2.6910   1.3170 2.274000 1.512000 
1 1 1    0    7  -22 o   6.1550   0.7301   8.2960   0.3380   4.0140   1.4210 4.282000 1.460000 
1 1 1    0    7  -19 o   6.8090   0.2709   7.0800   0.3032   6.5370   0.4491 0.5422000 0.5418000 
1 1 1    0    7  -16 f   10.990   0.1989   11.040   0.2482   10.950   0.3108 0.9417000E-01 0.3977000 
1 1 1    0    7  -13 o   16.050   0.2183   16.140   0.2787   15.950   0.3361 0.1871000 0.4366000 
1 1 1    0    7  -10 o   22.270   0.2590   22.560   0.3030   21.970   0.4202 0.5874000 0.5181000 
1 1 1    0    7   -7 o   21.420   0.2476   21.070   0.2787   21.760   0.4094 -0.6896000 0.4953000 
1 1 1    0    7   -4 o   29.320   0.4306   29.780   0.4376   28.850   0.7417 0.9291000 0.8611000 
1 1 1    0    7   -1 o   36.550   0.4024   36.510   0.4615   36.600   0.6592 -0.8632000E-01 0.8047000 
1 1 1    0    7    2 o   22.780   0.4146  ?   ?    22.780   0.4146      ?      ? 
1 1 1    0    7    8 o   11.660   0.1591   12.000   0.2634   11.320   0.1784 0.6834000 0.3181000 
1 1 1    0    7   11 o   15.820   0.2675   16.300   0.4665   15.340   0.2620 0.9577000 0.5351000 
1 1 1    0    7   14 o   1.5010   0.3746   1.2750   0.5385   1.7280   0.5210 -0.4530000 0.7493000 
1 1 1    0    7   20 o   5.2040   0.3382   5.1190   0.5736   5.2900   0.3585 -0.1707000 0.6764000 
1 1 1    0    7   23 o   1.8920   0.8450  ?   ?    1.8920   0.8450      ?      ? 
1 1 1    0    7   26 o   2.5360   0.5690   1.6390   0.8491   3.4330   0.7578 -1.794000 1.138000 
1 1 1    0    8  -26 o   1.5550   0.5248   1.6600   0.7316   1.4500   0.7526 0.2098000 1.050000 
1 1 1    0    8  -23 o   2.0030   0.6300   1.9860   0.8085   2.0210   0.9665 -0.3458000E-01 1.260000 
1 1 1    0    8  -20 o   1.7150   0.5103   1.5510   0.6502   1.8790   0.7865 -0.3280000 1.021000 
1 1 1    0    8  -17 o   5.9650   0.3336   6.0200   0.3741   5.9100   0.5525 0.1097000 0.6672000 
1 1 1    0    8  -14 f   4.7640   0.2027   4.5570   0.2550   4.9700   0.3153 -0.4133000 0.4055000 
1 1 1    0    8  -11 o   12.570   0.2374   12.610   0.2310   12.530   0.4149 0.8066000E-01 0.4749000 
1 1 1    0    8   -8 o   25.540   0.2913   25.360   0.3317   25.720   0.4790 -0.3605000 0.5826000 
1 1 1    0    8   -5 o   55.520   0.6095   55.460   0.6990   55.570   0.9988 -0.1101000 1.219000 
1 1 1    0    8   -2 o   4.5320   0.1105   4.3740   0.0981   4.6900   0.1979 -0.3164000 0.2209000 
1 1 1    0    8    1 o   20.720   0.2485   20.980   0.3913   20.450   0.3065 0.5298000 0.4971000 
1 1 1    0    8    4 o   7.8820   0.1837   7.8070   0.3153   7.9560   0.1883 -0.1489000 0.3673000 
1 1 1    0    8    7 o   35.860   0.3963   35.270   0.6409   36.450   0.4662 -1.177000 0.7925000 
1 1 1    0    8   10 o   26.360   0.3016   26.140   0.4910   26.580   0.3503 -0.4378000 0.6031000 
1 1 1    0    8   13 o   7.7370   0.1682   8.1920   0.2696   7.2820   0.2012 0.9094000 0.3364000 
1 1 1    0    8   16 o   6.8110   0.1936   7.0540   0.3006   6.5670   0.2440 0.4875000 0.3872000 
1 1 1    0    8   19 o   15.460   0.3074  ?   ?    15.460   0.3074      ?      ? 
1 1 1    0    8   22 o   1.8450   0.5479   1.7940   0.8042   1.8960   0.7442 -0.1024000 1.096000 
1 1 1    0    8   25 o   2.0530   0.6595   2.0660   1.0560   2.0390   0.7898 0.2667000E-01 1.319000 
1 1 1    0    9  -24 o   2.6520   0.5985   3.2050   0.7636   2.0990   0.9217 1.105000 1.197000 
1 1 1    0    9  -21 o   6.3740   0.3471   6.3740   0.3471  ?   ?       ?      ? 
1 1 1    0    9  -18 o   16.890   0.2750   16.630   0.3903   17.150   0.3876 -0.5116000 0.5501000 
1 1 1    0    9  -15 o   10.330   0.1889   10.490   0.2419   10.170   0.2902 0.3213000 0.3778000 
1 1 1    0    9  -12 o   9.5890   0.1950   9.6840   0.2828   9.4950   0.2687 0.1886000 0.3901000 
1 1 1    0    9   -9 o   16.250   0.2370   16.150   0.3350   16.360   0.3354 -0.2095000 0.4740000 
1 1 1    0    9   -6 o   57.170   0.6642   57.360   0.8402   56.990   1.0290 0.3715000 1.328000 
1 1 1    0    9   -3 o   10.690   0.1980   10.330   0.1686   11.060   0.3584 -0.7367000 0.3961000 
1 1 1    0    9    0 o   32.820   0.4207   33.060   0.5991   32.590   0.5908 0.4721000 0.8414000 
1 1 1    0    9    3 o   45.560   0.6685   47.420   1.2180   43.700   0.5519 3.721000 1.337000 
1 1 1    0    9    6 o   12.030   0.1705   12.050   0.2652   12.000   0.2143 0.5084000E-01 0.3409000 
1 1 1    0    9    9 o   42.010   0.4685   41.660   0.7639   42.360   0.5426 -0.6941000 0.9370000 
1 1 1    0    9   12 o   12.530   0.1878   12.710   0.2922   12.340   0.2361 0.3687000 0.3756000 
1 1 1    0    9   15 o   4.8330   0.2257   4.6970   0.3629   4.9690   0.2684 -0.2716000 0.4514000 
1 1 1    0    9   18 o   4.3810   0.3024   4.2520   0.4756   4.5100   0.3737 -0.2577000 0.6049000 
1 1 1    0    9   21 o   2.9980   0.5507   2.9260   0.8922   3.0690   0.6458 -0.1425000 1.101000 
1 1 1    0    9   24 o   2.3430   0.6373   2.0800   0.9150   2.6070   0.8872 -0.5272000 1.275000 
1 1 1    0   10  -25 o   1.6080   0.5170   1.7100   0.7257   1.5070   0.7367 0.2034000 1.034000 
1 1 1    0   10  -22 o   1.7430   0.5436   1.8820   0.7845   1.6040   0.7528 0.2782000 1.087000 
1 1 1    0   10  -19 o   1.9430   0.4820   2.3330   0.6793   1.5520   0.6839 0.7809000 0.9639000 
1 1 1    0   10  -16 f   8.0430   0.2021   7.7620   0.2589   8.3250   0.3105 -0.5637000 0.4042000 
1 1 1    0   10  -13 o   2.7100   0.3320   2.6460   0.4217   2.7740   0.5128 -0.1285000 0.6640000 
1 1 1    0   10  -10 o   6.5350   0.2030   6.4170   0.2037   6.6530   0.3512 -0.2360000 0.4061000 
1 1 1    0   10   -7 o   35.280   0.4146   35.430   0.5254   35.120   0.6415 0.3076000 0.8291000 
1 1 1    0   10   -4 o   11.380   0.1581   11.140   0.1832   11.620   0.2578 -0.4822000 0.3163000 
1 1 1    0   10   -1 f   32.810   0.5166   32.450   0.8376   33.180   0.6048 -0.7251000 1.033000 
1 1 1    0   10    2 o   67.210   1.0020   67.330   1.7480   67.090   0.9786 0.2401000 2.003000 
1 1 1    0   10    5 o   37.000   0.4338   37.230   0.6771   36.760   0.5425 0.4775000 0.8676000 
1 1 1    0   10    8 o   10.040   0.1648   9.8540   0.2546   10.230   0.2093 -0.3773000 0.3296000 
1 1 1    0   10   11 o   25.500   0.4292   25.350   0.7053   25.660   0.4894 -0.3097000 0.8585000 
1 1 1    0   10   14 o   14.350   0.2010   14.290   0.3257   14.410   0.2355 -0.1236000 0.4019000 
1 1 1    0   10   17 o   2.5350   0.5880   3.0520   0.8657   2.0180   0.7960 1.034000 1.176000 
1 1 1    0   10   20 o   9.9010   0.2370   9.9010   0.3647   9.9000   0.3027 0.1170000E-02 0.4739000 
1 1 1    0   10   23 o   1.5940   0.7486  ?   ?    1.5940   0.7486      ?      ? 
1 1 1    0   10   26 o   1.4800   0.5124   1.7190   0.8275   1.2410   0.6045 0.4782000 1.025000 
1 1 1    0   11  -26 o   1.3620   0.4744   1.3260   0.6400   1.3990   0.7004 -0.7378000E-01 0.9488000 
1 1 1    0   11  -23 o   1.8600   0.5718   1.6180   0.7044   2.1020   0.9009 -0.4842000 1.144000 
1 1 1    0   11  -20 o   2.0090   0.5262   2.0460   0.7045   1.9720   0.7819 0.7440000E-01 1.052000 
1 1 1    0   11  -17 o   9.3250   0.2154   9.3020   0.2726   9.3480   0.3337 -0.4664000E-01 0.4309000 
1 1 1    0   11  -14 o   16.550   0.2302   16.760   0.2947   16.350   0.3539 0.4060000 0.4605000 
1 1 1    0   11  -11 f   12.750   0.1825   12.720   0.2084   12.780   0.2998 -0.6164000E-01 0.3651000 
1 1 1    0   11   -8 o   39.180   0.4390   39.420   0.5064   38.940   0.7173 0.4824000 0.8781000 
1 1 1    0   11   -5 o   43.680   0.4828   43.700   0.5543   43.650   0.7906 0.4997000E-01 0.9655000 
1 1 1    0   11   -2 o   23.470   0.2666   23.520   0.3035   23.410   0.4383 0.1117000 0.5331000 
1 1 1    0   11    1 o   16.970   0.2313   17.040   0.3369   16.900   0.3171 0.1480000 0.4626000 
1 1 1    0   11    4 o   27.750   0.3310   28.240   0.5208   27.270   0.4088 0.9702000 0.6621000 
1 1 1    0   11    7 o   20.110   0.5538  ?   ?    20.110   0.5538      ?      ? 
1 1 1    0   11   10 o   10.090   0.2112   10.260   0.3653   9.9130   0.2120 0.3470000 0.4224000 
1 1 1    0   11   13 o   3.7810   0.2497   3.7070   0.4059   3.8550   0.2909 -0.1480000 0.4994000 
1 1 1    0   11   16 o   10.850   0.1945   11.110   0.3105   10.590   0.2344 0.5248000 0.3890000 
1 1 1    0   11   19 o   2.4850   0.5028   2.3580   0.7662   2.6120   0.6513 -0.2538000 1.006000 
1 1 1    0   11   22 o   4.5850   0.5074   5.5820   0.6651   3.5890   0.7665 1.993000 1.015000 
1 1 1    0   11   25 o   1.5830   0.5375   1.9320   0.8927   1.2350   0.5988 0.6976000 1.075000 
1 1 1    0   12  -24 o   1.7260   0.5541   1.7520   0.7656   1.7000   0.8014 0.5209000E-01 1.108000 
1 1 1    0   12  -21 o   6.4230   0.2981   6.2020   0.3727   6.6430   0.4653 -0.4414000 0.5962000 
1 1 1    0   12  -18 o   9.4190   0.2547   9.6020   0.3656   9.2350   0.3547 0.3672000 0.5094000 
1 1 1    0   12  -15 o   22.420   0.2899   22.470   0.3671   22.370   0.4487 0.1002000 0.5797000 
1 1 1    0   12  -12 f   6.5340   0.1825   6.3060   0.2100   6.7620   0.2985 -0.4558000 0.3650000 
1 1 1    0   12   -9 o   6.1050   0.2033   5.9610   0.2005   6.2500   0.3536 -0.2886000 0.4065000 
1 1 1    0   12   -6 o   15.290   0.1922   15.400   0.2164   15.180   0.3176 0.2222000 0.3843000 
1 1 1    0   12   -3 o   25.500   0.2887   25.640   0.3313   25.360   0.4728 0.2794000 0.5773000 
1 1 1    0   12    0 o   7.6340   0.1610   7.6810   0.2288   7.5870   0.2267 0.9429000E-01 0.3221000 
1 1 1    0   12    3 o   31.780   0.3563   31.940   0.5864   31.630   0.4049 0.3099000 0.7126000 
1 1 1    0   12    6 o   11.900   0.2003   12.310   0.2906   11.490   0.2756 0.8222000 0.4005000 
1 1 1    0   12    9 o   14.430   0.1919   14.170   0.3124   14.700   0.2229 -0.5343000 0.3838000 
1 1 1    0   12   12 o   12.280   0.1846   12.010   0.2992   12.540   0.2163 -0.5348000 0.3692000 
1 1 1    0   12   15 o   3.9980   0.2679   4.3330   0.3893   3.6620   0.3680 0.6718000 0.5357000 
1 1 1    0   12   18 o   6.4960   0.2794   6.8180   0.3587   6.1740   0.4284 0.6440000 0.5587000 
1 1 1    0   12   21 o   3.7590   0.4663   3.6350   0.7234   3.8830   0.5886 -0.2483000 0.9326000 
1 1 1    0   12   24 o   2.1230   0.6166   2.2490   0.9390   1.9970   0.7995 0.2518000 1.233000 
1 1 1    0   13  -25 o   1.8980   0.5675   2.1490   0.8109   1.6460   0.7942 0.5027000 1.135000 
1 1 1    0   13  -22 o   3.4950   0.6814   3.3790   0.7490   3.6100   1.1380 -0.2318000 1.363000 
1 1 1    0   13  -19 o   6.7300   0.2810   7.0240   0.3307   6.4350   0.4544 0.5886000 0.5620000 
1 1 1    0   13  -16 o   7.8960   0.2995   8.3960   0.3086   7.3970   0.5133 0.9987000 0.5990000 
1 1 1    0   13  -13 o   6.5490   0.1986   6.3050   0.2603   6.7930   0.3000 -0.4887000 0.3971000 
1 1 1    0   13  -10 o   19.640   0.2411   19.800   0.2777   19.470   0.3942 0.3309000 0.4822000 
1 1 1    0   13   -7 o   15.570   0.2098   15.660   0.2603   15.480   0.3291 0.1812000 0.4196000 
1 1 1    0   13   -4 o   31.200   0.3690   31.450   0.4676   30.960   0.5710 0.4959000 0.7380000 
1 1 1    0   13   -1 f   14.560   0.2170   14.650   0.3077   14.480   0.3061 0.1678000 0.4340000 
1 1 1    0   13    2 o   17.560   0.2129   17.880   0.3571   17.240   0.2320 0.6377000 0.4259000 
1 1 1    0   13    5 o   17.750   0.2537   18.080   0.3631   17.420   0.3545 0.6594000 0.5075000 
1 1 1    0   13    8 o   5.7390   0.1999   5.7360   0.2786   5.7410   0.2867 -0.4595000E-02 0.3997000 
1 1 1    0   13   11 o   13.270   0.2029   13.050   0.3097   13.500   0.2624 -0.4539000 0.4059000 
1 1 1    0   13   14 o   8.1380   0.1837   8.0670   0.2938   8.2090   0.2205 -0.1419000 0.3674000 
1 1 1    0   13   17 o   8.3680   0.2323   8.4910   0.3250   8.2440   0.3320 0.2468000 0.4646000 
1 1 1    0   13   20 o   8.8240   0.2575   8.5680   0.3961   9.0800   0.3290 -0.5113000 0.5149000 
1 1 1    0   13   23 o   2.3940   0.6122   2.8170   0.9141   1.9700   0.8146 0.8475000 1.224000 
1 1 1    0   14  -23 o   3.2570   0.5917   3.0500   0.7400   3.4640   0.9235 -0.4134000 1.183000 
1 1 1    0   14  -20 o   5.6330   0.3234   5.3150   0.4013   5.9520   0.5074 -0.6369000 0.6469000 
1 1 1    0   14  -17 o   9.2730   0.2214   9.2020   0.2809   9.3430   0.3422 -0.1407000 0.4428000 
1 1 1    0   14  -14 o   14.610   0.2222   14.590   0.2794   14.630   0.3455 -0.4126000E-01 0.4443000 
1 1 1    0   14  -11 o   14.900   0.2050   15.010   0.2341   14.780   0.3366 0.2284000 0.4100000 
1 1 1    0   14   -8 o   6.7090   0.2030   6.7930   0.1853   6.6250   0.3612 0.1684000 0.4059000 
1 1 1    0   14   -5 o   4.9570   0.1636   4.9570   0.1445   4.9570   0.2937 0.1493000E-03 0.3273000 
1 1 1    0   14   -2 o   9.5480   0.1469   9.5330   0.1452   9.5630   0.2555 -0.3024000E-01 0.2939000 
1 1 1    0   14    1 o   10.810   0.1644   10.940   0.2663   10.690   0.1927 0.2571000 0.3288000 
1 1 1    0   14    4 o   38.730   0.4341   38.920   0.7150   38.530   0.4924 0.3927000 0.8681000 
1 1 1    0   14    7 o   10.910   0.1713   10.650   0.2888   11.170   0.1843 -0.5174000 0.3426000 
1 1 1    0   14   10 o   11.430   0.1841   11.140   0.2890   11.730   0.2281 -0.5903000 0.3681000 
1 1 1    0   14   13 o   10.510   0.1833   10.550   0.2969   10.470   0.2151 0.7079000E-01 0.3666000 
1 1 1    0   14   16 o   8.9970   0.2671   9.3730   0.4443   8.6210   0.2964 0.7524000 0.5341000 
1 1 1    0   14   19 o   13.720   0.2401   13.590   0.3679   13.840   0.3087 -0.2556000 0.4803000 
1 1 1    0   14   22 o   4.4640   0.5821   4.8070   0.9004   4.1210   0.7379 0.6856000 1.164000 
1 1 1    0   14   25 o   1.5070   0.5127   1.4770   0.7219   1.5370   0.7284 -0.5981000E-01 1.025000 
1 1 1    0   15  -24 o   2.0070   0.5991   1.8830   0.8051   2.1310   0.8874 -0.2479000 1.198000 
1 1 1    0   15  -21 o   4.9710   0.5387   5.0500   0.5206   4.8930   0.9433 0.1572000 1.077000 
1 1 1    0   15  -18 o   14.530   0.2725   14.630   0.3949   14.430   0.3756 0.2055000 0.5450000 
1 1 1    0   15  -15 o   8.5840   0.2815   8.4180   0.3254   8.7490   0.4594 -0.3307000 0.5630000 
1 1 1    0   15  -12 o   7.7420   0.1871   7.7670   0.2105   7.7170   0.3095 0.4977000E-01 0.3743000 
1 1 1    0   15   -9 o   7.0740   0.1666   7.1490   0.1787   6.9980   0.2811 0.1513000 0.3331000 
1 1 1    0   15   -6 o   7.7630   0.1531   7.7810   0.1553   7.7460   0.2640 0.3481000E-01 0.3063000 
1 1 1    0   15   -3 o   11.580   0.1634   11.350   0.1688   11.810   0.2798 -0.4596000 0.3268000 
1 1 1    0   15    0 o   7.0450   0.1759   7.3360   0.2499   6.7540   0.2476 0.5822000 0.3518000 
1 1 1    0   15    3 f   16.670   0.2085   16.730   0.3486   16.600   0.2288 0.1229000 0.4170000 
1 1 1    0   15    6 o   22.840   0.2713   23.040   0.4503   22.630   0.3029 0.4099000 0.5427000 
1 1 1    0   15    9 o   10.380   0.2522   8.8140   0.4290   11.940   0.2655 -3.124000 0.5045000 
1 1 1    0   15   12 o   14.120   0.2040   14.230   0.3318   14.010   0.2376 0.2231000 0.4081000 
1 1 1    0   15   15 o   7.4620   0.2113   7.6810   0.3367   7.2430   0.2553 0.4381000 0.4225000 
1 1 1    0   15   18 o   5.2060   0.5382  ?   ?    5.2060   0.5382      ?      ? 
1 1 1    0   15   21 o   2.8210   0.6117   3.0700   0.8763   2.5710   0.8538 0.4990000 1.223000 
1 1 1    0   15   24 o   1.4170   0.6624  ?   ?    1.4170   0.6624      ?      ? 
1 1 1    0   16  -25 o   1.1520   0.4081   1.1230   0.5563   1.1810   0.5971 -0.5790000E-01 0.8161000 
1 1 1    0   16  -22 o   3.0560   0.6016   2.6010   0.7672   3.5120   0.9268 -0.9106000 1.203000 
1 1 1    0   16  -19 o   5.8110   0.3324   5.9950   0.3980   5.6270   0.5325 0.3676000 0.6648000 
1 1 1    0   16  -16 o   8.7610   0.2271   8.7360   0.2861   8.7850   0.3528 -0.4916000E-01 0.4542000 
1 1 1    0   16  -13 o   1.4640   0.4193   1.5480   0.5826   1.3800   0.6032 0.1679000 0.8386000 
1 1 1    0   16  -10 o   13.520   0.1955   13.560   0.2176   13.480   0.3247 0.7696000E-01 0.3909000 
1 1 1    0   16   -7 o   6.3400   0.2753   6.6390   0.2109   6.0420   0.5086 0.5971000 0.5505000 
1 1 1    0   16   -4 o   1.7940   0.3013   1.8940   0.2236   1.6930   0.5596 0.2007000 0.6026000 
1 1 1    0   16   -1 o   15.590   0.2347   15.700   0.3347   15.480   0.3291 0.2200000 0.4694000 
1 1 1    0   16    2 o   11.340   0.1664   11.620   0.2872   11.060   0.1680 0.5555000 0.3327000 
1 1 1    0   16    5 o   6.5020   0.2021   6.6980   0.2876   6.3060   0.2841 0.3922000 0.4042000 
1 1 1    0   16    8 o   12.200   0.2570   11.410   0.4588   12.980   0.2315 -1.574000 0.5139000 
1 1 1    0   16   11 o   15.060   0.2253   14.580   0.3401   15.530   0.2957 -0.9494000 0.4507000 
1 1 1    0   16   14 o   9.7680   0.1953   9.8710   0.3118   9.6640   0.2353 0.2072000 0.3906000 
1 1 1    0   16   17 o   3.8660   0.7568  ?   ?    3.8660   0.7568      ?      ? 
1 1 1    0   16   20 o   9.7780   0.3067  ?   ?    9.7780   0.3067      ?      ? 
1 1 1    0   16   23 o   3.9370   0.5697   4.5010   0.7757   3.3730   0.8347 1.129000 1.139000 
1 1 1    0   17  -23 o   1.8730   0.5608   1.7290   0.7296   2.0180   0.8520 -0.2898000 1.122000 
1 1 1    0   17  -20 o   5.9930   0.3303   6.5010   0.3631   5.4860   0.5520 1.014000 0.6607000 
1 1 1    0   17  -17 f   14.420   0.2314   14.430   0.2686   14.410   0.3769 0.2730000E-01 0.4628000 
1 1 1    0   17  -14 o   14.650   0.3045   14.790   0.3630   14.520   0.4890 0.2669000 0.6090000 
1 1 1    0   17  -11 o   3.9800   0.2639   4.0190   0.2638   3.9410   0.4572 0.7825000E-01 0.5279000 
1 1 1    0   17   -8 f   11.510   0.1958   11.880   0.2396   11.130   0.3097 0.7563000 0.3915000 
1 1 1    0   17   -5 o   13.940   0.2424   13.780   0.2028   14.100   0.4404 -0.3132000 0.4848000 
1 1 1    0   17   -2 o   25.590   0.3134   25.990   0.3984   25.190   0.4839 0.7972000 0.6268000 
1 1 1    0   17    1 o   9.8930   0.1682   9.7850   0.2738  10.0000   0.1954 -0.2151000 0.3363000 
1 1 1    0   17    4 o   11.250   0.1742   11.370   0.2993   11.130   0.1785 0.2403000 0.3485000 
1 1 1    0   17    7 o   17.070   0.3016   16.780   0.5337   17.370   0.2811 -0.5840000 0.6032000 
1 1 1    0   17   10 o   15.910   0.2160   15.930   0.3571   15.900   0.2431 0.2466000E-01 0.4320000 
1 1 1    0   17   13 o   13.340   0.3153  ?   ?    13.340   0.3153      ?      ? 
1 1 1    0   17   16 o   9.6340   0.3471  ?   ?    9.6340   0.3471      ?      ? 
1 1 1    0   17   19 o   3.0960   0.5230   2.7410   0.8546   3.4510   0.6031 -0.7102000 1.046000 
1 1 1    0   17   22 o   4.3410   0.6285   3.8880   1.1120   4.7930   0.5858 -0.9054000 1.257000 
1 1 1    0   18  -24 o   2.1010   0.6284   1.8490   0.8082   2.3540   0.9625 -0.5054000 1.257000 
1 1 1    0   18  -21 o   3.2200   0.5734   3.2220   0.6847   3.2170   0.9200 0.5574000E-02 1.147000 
1 1 1    0   18  -18 o   8.8420   0.2396   8.2970   0.2858   9.3860   0.3846 -1.089000 0.4791000 
1 1 1    0   18  -15 f   9.0540   0.2163   9.1940   0.2506   8.9140   0.3526 0.2805000 0.4326000 
1 1 1    0   18  -12 o   13.630   0.2194   13.290   0.2733   13.970   0.3432 -0.6813000 0.4388000 
1 1 1    0   18   -9 o   11.680   0.1914   11.830   0.2005   11.530   0.3262 0.3041000 0.3829000 
1 1 1    0   18   -6 o   11.670   0.2452   11.580   0.1860   11.750   0.4539 -0.1756000 0.4905000 
1 1 1    0   18   -3 o   7.2170   0.1564   7.3150   0.1341   7.1200   0.2827 0.1949000 0.3129000 
1 1 1    0   18    0 o   7.7540   0.1976   7.8300   0.2825   7.6780   0.2764 0.1515000 0.3952000 
1 1 1    0   18    3 o   4.6830   0.1756   5.0620   0.3171   4.3030   0.1510 0.7594000 0.3512000 
1 1 1    0   18    6 o   18.550   0.3261   18.810   0.5835   18.280   0.2913 0.5231000 0.6521000 
1 1 1    0   18    9 o   4.4980   0.2617   4.6600   0.4454   4.3370   0.2750 0.3229000 0.5235000 
1 1 1    0   18   12 o   10.650   0.2214  ?   ?    10.650   0.2214      ?      ? 
1 1 1    0   18   15 o   12.150   0.3118   12.770   0.5123   11.520   0.3555 1.252000 0.6236000 
1 1 1    0   18   18 o   3.4510   0.4697   4.1560   0.6396   2.7450   0.6879 1.411000 0.9393000 
1 1 1    0   18   21 o   3.1280   0.6400   2.5600   1.0220   3.6970   0.7709 -1.137000 1.280000 
1 1 1    0   18   24 o   2.1520   0.6186   2.5150   0.9715   1.7880   0.7659 0.7278000 1.237000 
1 1 1    0   19  -22 o   3.1990   0.5712   3.7930   0.6079   2.6060   0.9673 1.187000 1.142000 
1 1 1    0   19  -19 o   3.5670   0.5566   3.3830   0.7576   3.7510   0.8155 -0.3684000 1.113000 
1 1 1    0   19  -16 o   3.9640   0.3738   3.6850   0.4483   4.2430   0.5984 -0.5586000 0.7477000 
1 1 1    0   19  -13 o   19.090   0.5721  ?   ?    19.090   0.5721      ?      ? 
1 1 1    0   19  -10 o   14.990   0.2094   15.220   0.2339   14.750   0.3473 0.4703000 0.4187000 
1 1 1    0   19   -7 o   6.9250   0.1958   7.1600   0.2102   6.6900   0.3304 0.4704000 0.3916000 
1 1 1    0   19   -4 o   12.390   0.2586   12.150   0.2041   12.630   0.4752 -0.4800000 0.5171000 
1 1 1    0   19   -1 o   13.830   0.2289   13.930   0.3274   13.730   0.3201 0.2016000 0.4578000 
1 1 1    0   19    2 o   19.320   0.2407   19.580   0.4044   19.060   0.2609 0.5238000 0.4813000 
1 1 1    0   19    5 o   10.340   0.2815   10.820   0.4711   9.8670   0.3082 0.9536000 0.5629000 
1 1 1    0   19    8 o   17.640   0.2562  ?   ?    17.640   0.2562      ?      ? 
1 1 1    0   19   11 o   8.9480   0.3058  ?   ?    8.9480   0.3058      ?      ? 
1 1 1    0   19   14 o   8.3240   0.2735   8.9270   0.4675   7.7210   0.2839 1.206000 0.5470000 
1 1 1    0   19   17 o   9.7040   0.2560   9.9890   0.3719   9.4180   0.3520 0.5705000 0.5120000 
1 1 1    0   19   20 o   5.5150   0.3682   5.3760   0.6036   5.6530   0.4217 -0.2770000 0.7364000 
1 1 1    0   19   23 o   2.0900   0.5890   2.5930   0.9403   1.5870   0.7096 1.006000 1.178000 
1 1 1    0   20  -23 o   1.9520   0.5612   2.2920   0.8191   1.6130   0.7674 0.6792000 1.122000 
1 1 1    0   20  -20 o   5.3080   0.5876   5.4810   0.4784   5.1360   1.0730 0.3453000 1.175000 
1 1 1    0   20  -17 o   3.6510   0.4685   3.9490   0.4754   3.3520   0.8074 0.5976000 0.9369000 
1 1 1    0   20  -14 o   7.2680   0.2338   7.4740   0.2605   7.0620   0.3883 0.4124000 0.4676000 
1 1 1    0   20  -11 o   10.890   0.1959   11.010   0.2097   10.760   0.3311 0.2531000 0.3919000 
1 1 1    0   20   -8 o   19.730   0.2482   19.770   0.2763   19.680   0.4125 0.8687000E-01 0.4965000 
1 1 1    0   20   -5 o   14.090   0.1977   14.140   0.2106   14.050   0.3347 0.8813000E-01 0.3954000 
1 1 1    0   20   -2 o   1.4810   0.4504   1.2020   0.5606   1.7610   0.7051 -0.5593000 0.9008000 
1 1 1    0   20    1 o   6.6130   0.3144   6.5680   0.4239   6.6580   0.4644 -0.9040000E-01 0.6288000 
1 1 1    0   20    4 o   5.9300   0.2947   6.5850   0.5627   5.2750   0.1752 1.311000 0.5893000 
1 1 1    0   20    7 o   8.1260   0.1857   8.3050   0.3240   7.9460   0.1815 0.3587000 0.3714000 
1 1 1    0   20   10 o   6.7840   0.2062   6.7640   0.3543   6.8030   0.2109 -0.3936000E-01 0.4123000 
1 1 1    0   20   13 o   14.550   0.2326   15.770   0.3757   13.330   0.2743 2.439000 0.4652000 
1 1 1    0   20   16 o   9.2880   0.2393   9.4080   0.3615   9.1670   0.3136 0.2415000 0.4786000 
1 1 1    0   20   19 o   4.0280   0.5011   3.3040   0.8751   4.7520   0.4885 -1.448000 1.002000 
1 1 1    0   20   22 o   2.1850   0.6037   1.9220   0.8326   2.4490   0.8743 -0.5270000 1.207000 
1 1 1    0   21  -21 o   2.1710   0.6026   1.9790   0.7595   2.3630   0.9359 -0.3837000 1.205000 
1 1 1    0   21  -18 o   2.3000   0.5996   2.0110   0.7426   2.5880   0.9415 -0.5764000 1.199000 
1 1 1    0   21  -15 o   4.7190   0.3261   4.5080   0.3686   4.9300   0.5380 -0.4223000 0.6522000 
1 1 1    0   21  -12 o   12.610   0.2702   13.040   0.2582   12.180   0.4748 0.8668000 0.5404000 
1 1 1    0   21   -9 o   20.990   0.2646   20.820   0.2911   21.160   0.4419 -0.3466000 0.5292000 
1 1 1    0   21   -6 o   13.240   0.2811   12.720   0.2008   13.770   0.5251 -1.047000 0.5622000 
1 1 1    0   21   -3 o   8.0810   0.2184   7.6780   0.1531   8.4840   0.4092 -0.8058000 0.4369000 
1 1 1    0   21    0 o   8.5350   0.3031   8.6980   0.4307   8.3730   0.4265 0.3253000 0.6061000 
1 1 1    0   21    3 o   2.1130   0.3490   2.0560   0.6468   2.1690   0.2626 -0.1131000 0.6980000 
1 1 1    0   21    6 o   9.0200   0.1848   9.1740   0.3217   8.8660   0.1819 0.3084000 0.3695000 
1 1 1    0   21    9 o   10.460   0.1935   10.640   0.3288   10.290   0.2041 0.3437000 0.3871000 
1 1 1    0   21   12 o   3.6930   0.4020   3.2300   0.6820   4.1570   0.4257 -0.9269000 0.8040000 
1 1 1    0   21   15 o   11.050   0.2198   11.260   0.3587   10.840   0.2541 0.4190000 0.4396000 
1 1 1    0   21   18 o   3.3410   0.5477   3.6850   0.8182   2.9960   0.7282 0.6895000 1.095000 
1 1 1    0   21   21 o   2.8510   0.5756   2.3210   0.9063   3.3800   0.7099 -1.060000 1.151000 
1 1 1    0   22  -22 o   2.5860   0.6250   2.7820   0.8023   2.3910   0.9587 0.3905000 1.250000 
1 1 1    0   22  -19 o   4.0510   0.7654   4.0440   0.8432   4.0570   1.2780 -0.1352000E-01 1.531000 
1 1 1    0   22  -16 o   2.4090   0.5444   1.9480   0.6707   2.8700   0.8578 -0.9221000 1.089000 
1 1 1    0   22  -13 f   3.5200   0.5765   3.4260   0.5391   3.6140   1.0190 -0.1880000 1.153000 
1 1 1    0   22  -10 o   12.980   0.2819   12.810   0.2456   13.140   0.5075 -0.3231000 0.5638000 
1 1 1    0   22   -7 o   19.080   0.3305   19.450   0.5247   18.710   0.4021 0.7385000 0.6611000 
1 1 1    0   22   -4 o   13.210   0.1951   13.620   0.2053   12.810   0.3319 0.8068000 0.3903000 
1 1 1    0   22   -1 o   9.9220   0.2179   10.160   0.3139   9.6880   0.3024 0.4687000 0.4358000 
1 1 1    0   22    2 o   9.8780   0.1743   9.6910   0.3040   10.070   0.1707 -0.3739000 0.3486000 
1 1 1    0   22    5 o   20.730   0.2758   20.550   0.4316   20.910   0.3436 -0.3582000 0.5517000 
1 1 1    0   22    8 o   24.840   0.2987   24.510   0.4900   25.160   0.3416 -0.6513000 0.5973000 
1 1 1    0   22   11 o   11.970   0.3189  ?   ?    11.970   0.3189      ?      ? 
1 1 1    0   22   14 o   10.920   0.2197   11.060   0.3615   10.780   0.2496 0.2731000 0.4393000 
1 1 1    0   22   17 o   1.9970   0.5779   2.0240   0.8255   1.9690   0.8091 0.5490000E-01 1.156000 
1 1 1    0   22   20 o   5.9420   0.4837  ?   ?    5.9420   0.4837      ?      ? 
1 1 1    0   23  -20 o   2.7260   0.7195   2.0740   0.7779   3.3790   1.2110 -1.305000 1.439000 
1 1 1    0   23  -17 o   5.3630   0.4007   5.3630   0.4007  ?   ?       ?      ? 
1 1 1    0   23  -14 o   4.6530   0.4415   4.5910   0.3689   4.7150   0.8023 -0.1237000 0.8830000 
1 1 1    0   23  -11 o   1.8770   0.4894   1.9910   0.5258   1.7630   0.8256 0.2276000 0.9788000 
1 1 1    0   23   -8 o   6.8880   0.2067   6.8380   0.1853   6.9380   0.3696 -0.1002000 0.4134000 
1 1 1    0   23   -5 o   14.400   0.2044   14.520   0.2170   14.280   0.3464 0.2326000 0.4087000 
1 1 1    0   23   -2 o   10.470   0.2257   10.730   0.3198   10.200   0.3186 0.5251000 0.4514000 
1 1 1    0   23    1 o   14.050   0.2450   14.100   0.3490   13.990   0.3440 0.1100000 0.4900000 
1 1 1    0   23    4 o   3.4430   0.3065   3.2870   0.5757   3.5990   0.2105 -0.3123000 0.6130000 
1 1 1    0   23    7 o   1.0080   0.4450  ?   ?    1.0080   0.4450      ?      ? 
1 1 1    0   23   10 o   16.250   0.2294   16.440   0.3835   16.060   0.2517 0.3833000 0.4587000 
1 1 1    0   23   13 o   13.330   0.2338   12.460   0.3667   14.190   0.2902 -1.731000 0.4676000 
1 1 1    0   23   16 o   4.3850   0.3993   4.4320   0.6486   4.3380   0.4660 0.9408000E-01 0.7986000 
1 1 1    0   23   19 o   4.3540   0.5006   4.1720   0.8216   4.5350   0.5721 -0.3633000 1.001000 
1 1 1    0   23   22 o   1.4200   0.4871   1.3180   0.6525   1.5220   0.7235 -0.2038000 0.9743000 
1 1 1    0   24  -21 o   3.8000   0.7024   4.3460   0.6853   3.2550   1.2260 1.091000 1.405000 
1 1 1    0   24  -18 o   7.4730   0.4092   7.4010   0.4020   7.5450   0.7129 -0.1440000 0.8185000 
1 1 1    0   24  -15 o   4.0410   0.4174   4.0270   0.4261   4.0550   0.7178 -0.2770000E-01 0.8348000 
1 1 1    0   24  -12 o   3.2960   0.4434   3.6730   0.3477   2.9190   0.8158 0.7546000 0.8868000 
1 1 1    0   24   -9 o   10.740   0.2004   10.900   0.2032   10.590   0.3454 0.3049000 0.4008000 
1 1 1    0   24   -6 o   10.250   0.1898   10.210   0.1813   10.290   0.3334 -0.8876000E-01 0.3795000 
1 1 1    0   24   -3 o   4.3940   0.2271   4.3480   0.1310   4.4390   0.4349 -0.9027000E-01 0.4542000 
1 1 1    0   24    0 o   15.390   0.2568   15.370   0.3635   15.400   0.3630 -0.2419000E-01 0.5137000 
1 1 1    0   24    3 o   5.9260   0.2055   5.7060   0.3769   6.1460   0.1640 -0.4402000 0.4110000 
1 1 1    0   24    6 o   18.230   0.2408   18.440   0.4040   18.020   0.2620 0.4160000 0.4815000 
1 1 1    0   24    9 o   6.5660   0.2289   6.2390   0.4018   6.8940   0.2195 -0.6544000 0.4578000 
1 1 1    0   24   12 o   14.430   0.2891  ?   ?    14.430   0.2891      ?      ? 
1 1 1    0   24   15 o   9.3620   0.2503   9.6820   0.4104   9.0420   0.2866 0.6399000 0.5005000 
1 1 1    0   24   18 o   2.0320   0.5670   1.9010   0.8264   2.1620   0.7765 -0.2608000 1.134000 
1 1 1    0   24   21 o   1.7540   0.5560   1.8230   0.8192   1.6860   0.7521 0.1370000 1.112000 
1 1 1    0   25  -19 o   1.8200   0.5711   1.6920   0.7514   1.9470   0.8602 -0.2551000 1.142000 
1 1 1    0   25  -16 o   5.8780   0.3537   5.9620   0.3396   5.7930   0.6206 0.1693000 0.7074000 
1 1 1    0   25  -13 o   6.1260   0.3199   6.6110   0.3424   5.6410   0.5404 0.9700000 0.6398000 
1 1 1    0   25  -10 o   4.2600   0.5416   4.4420   0.2784   4.0780   1.0470 0.3640000 1.083000 
1 1 1    0   25   -7 o   13.760   0.2215   14.170   0.2704   13.350   0.3510 0.8205000 0.4431000 
1 1 1    0   25   -4 o   2.7520   0.3419   2.7670   0.2392   2.7370   0.6407 0.3077000E-01 0.6839000 
1 1 1    0   25   -1 o   9.0830   0.2309   9.1650   0.3290   9.0020   0.3241 0.1629000 0.4618000 
1 1 1    0   25    2 o   11.530   0.1895   11.280   0.3281   11.770   0.1897 -0.4895000 0.3791000 
1 1 1    0   25    5 o   10.650   0.2095   10.720   0.3361   10.580   0.2503 0.1344000 0.4191000 
1 1 1    0   25    8 o   17.380   0.2383   17.700   0.3994   17.070   0.2601 0.6314000 0.4766000 
1 1 1    0   25   11 o   8.6310   0.3309   9.4930   0.5699   7.7680   0.3366 1.725000 0.6618000 
1 1 1    0   25   14 o   5.2780   0.3498   5.6380   0.5856   4.9180   0.3826 0.7199000 0.6995000 
1 1 1    0   25   17 o   5.9660   0.3874   5.7070   0.6073   6.2240   0.4812 -0.5169000 0.7749000 
1 1 1    0   25   20 o   1.7570   0.5361   1.5570   0.7338   1.9570   0.7817 -0.4007000 1.072000 
1 1 1    0   26  -20 o   1.4740   0.4885   1.5230   0.6861   1.4250   0.6955 0.9764000E-01 0.9770000 
1 1 1    0   26  -17 o   6.4650   0.6440   7.5670   0.3804   5.3630   1.2310 2.204000 1.288000 
1 1 1    0   26  -14 o   5.9210   0.3377   6.3470   0.2921   5.4960   0.6089 0.8513000 0.6753000 
1 1 1    0   26  -11 o   13.130   0.2342   13.190   0.2349   13.070   0.4052 0.1156000 0.4684000 
1 1 1    0   26   -8 o   1.3990   0.4642   1.0690   0.4887   1.7290   0.7893 -0.6608000 0.9284000 
1 1 1    0   26   -5 o   12.240   0.2025   12.280   0.1980   12.200   0.3532 0.7725000E-01 0.4049000 
1 1 1    0   26   -2 o   10.970   0.2372   11.140   0.3425   10.790   0.3282 0.3467000 0.4743000 
1 1 1    0   26    1 o   11.890   0.2437   12.180   0.3474   11.590   0.3420 0.5923000 0.4874000 
1 1 1    0   26    4 o   13.240   0.2095   13.470   0.3597   13.010   0.2147 0.4570000 0.4189000 
1 1 1    0   26    7 o   10.240   0.2048   10.370   0.3511   10.110   0.2107 0.2628000 0.4095000 
1 1 1    0   26   10 o   7.6650   0.3252   9.7860   0.5587   5.5440   0.3331 4.242000 0.6505000 
1 1 1    0   26   13 o   7.2080   0.2814   7.7390   0.4777   6.6770   0.2976 1.062000 0.5628000 
1 1 1    0   26   16 o   2.1850   0.5622   1.8310   0.8179   2.5380   0.7717 -0.7073000 1.124000 
1 1 1    0   26   19 o   1.2990   0.4432   1.2710   0.6273   1.3270   0.6262 -0.5591000E-01 0.8863000 
1 1 1    0   27  -18 o   2.3170   0.5725   2.5990   0.7351   2.0360   0.8779 0.5624000 1.145000 
1 1 1    0   27  -15 o   3.8120   0.5029   3.8120   0.5029  ?   ?       ?      ? 
1 1 1    0   27  -12 o   8.1220   0.2783   8.3860   0.2493   7.8580   0.4977 0.5278000 0.5567000 
1 1 1    0   27   -9 o   5.0310   0.2981   5.0010   0.2375   5.0610   0.5469 -0.6076000E-01 0.5963000 
1 1 1    0   27   -6 o   2.5980   0.4640   2.8380   0.3143   2.3580   0.8732 0.4797000 0.9280000 
1 1 1    0   27   -3 o   23.250   0.3398   22.890   0.4742   23.610   0.4869 -0.7247000 0.6797000 
1 1 1    0   27    0 o   10.890   0.2419   10.600   0.3356   11.170   0.3484 -0.5741000 0.4838000 
1 1 1    0   27    3 o   2.5360   0.4031   2.6180   0.7358   2.4550   0.3297 0.1631000 0.8063000 
1 1 1    0   27    6 o   10.760   0.2102  ?   ?    10.760   0.2102      ?      ? 
1 1 1    0   27    9 o   8.5630   0.3088   9.6140   0.5600   7.5130   0.2606 2.100000 0.6177000 
1 1 1    0   27   12 o   8.4580   0.2700   8.4150   0.4701   8.5010   0.2656 -0.8644000E-01 0.5399000 
1 1 1    0   27   15 o   3.4110   0.5425   3.2150   0.9111   3.6070   0.5891 -0.3925000 1.085000 
1 1 1    0   27   18 o   4.2510   0.6294   3.7230   1.1240   4.7780   0.5674 -1.055000 1.259000 
1 1 1    0   28  -19 o   1.7520   0.5599   1.5830   0.7228   1.9220   0.8552 -0.3396000 1.120000 
1 1 1    0   28  -16 o   5.3490   0.6047   5.7320   0.3918   4.9660   1.1440 0.7664000 1.209000 
1 1 1    0   28  -13 o   4.1390   0.5210   4.0430   0.5692   4.2350   0.8728 -0.1923000 1.042000 
1 1 1    0   28  -10 o   9.3220   0.2344   9.4030   0.2255   9.2420   0.4110 0.1614000 0.4688000 
1 1 1    0   28   -7 o   3.6560   0.5473   3.4540   0.2878   3.8590   1.0560 -0.4045000 1.095000 
1 1 1    0   28   -4 o   4.0780   0.4330   4.7270   0.1602   3.4290   0.8511 1.298000 0.8660000 
1 1 1    0   28   -1 f   13.440   0.2601   13.300   0.3674   13.570   0.3681 -0.2684000 0.5201000 
1 1 1    0   28    2 o   12.240   0.2044   12.270   0.3543   12.210   0.2038 0.6703000E-01 0.4088000 
1 1 1    0   28    5 f   13.630   0.2347   13.600   0.3746   13.660   0.2830 -0.5980000E-01 0.4695000 
1 1 1    0   28    8 o   10.720   0.3075   11.760   0.5641   9.6830   0.2451 2.079000 0.6150000 
1 1 1    0   28   11 o   9.1280   0.2677   9.2130   0.4342   9.0430   0.3131 0.1693000 0.5353000 
1 1 1    0   28   14 o   1.6590   0.5027   1.5130   0.7217   1.8060   0.6999 -0.2928000 1.005000 
1 1 1    0   28   17 o   6.8750   0.5407   5.8760   1.0030   7.8740   0.4051 -1.998000 1.081000 
1 1 1    0   29  -17 o   2.7290   0.5364   3.4350   0.6284   2.0240   0.8694 1.411000 1.073000 
1 1 1    0   29  -14 o   2.5460   0.5860   2.0650   0.6842   3.0270   0.9516 -0.9620000 1.172000 
1 1 1    0   29  -11 o   8.4660   0.2778   8.1200   0.2486   8.8130   0.4969 -0.6931000 0.5556000 
1 1 1    0   29   -8 o   3.0080   0.6090   2.8490   0.8584   3.1660   0.8640 -0.3162000 1.218000 
1 1 1    0   29   -5 o   8.1540   0.3628   8.0000   0.2005   8.3080   0.6974 -0.3074000 0.7256000 
1 1 1    0   29   -2 o   7.5610   0.4126   7.8170   0.5803   7.3050   0.5868 0.5126000 0.8253000 
1 1 1    0   29    1 o   11.880   0.2645   11.790   0.3636   11.980   0.3842 -0.1881000 0.5290000 
1 1 1    0   29    4 o   14.990   0.3082   15.310   0.5591   14.680   0.2597 0.6315000 0.6165000 
1 1 1    0   29    7 o   7.0490   0.2516   7.6350   0.4373   6.4620   0.2489 1.173000 0.5032000 
1 1 1    0   29   10 o   6.2420   0.3106   6.7830   0.5324   5.7020   0.3203 1.081000 0.6213000 
1 1 1    0   29   13 o   1.7440   0.5241   1.7010   0.7844   1.7860   0.6953 -0.8459000E-01 1.048000 
1 1 1    0   29   16 o   7.4680   0.4611   7.5150   0.7499   7.4210   0.5368 0.9330000E-01 0.9222000 
1 1 1    0   30  -18 o   1.6250   0.5230   1.5190   0.6749   1.7310   0.7991 -0.2118000 1.046000 
1 1 1    0   30  -15 o   5.8750   0.4965   4.1870   0.4913   7.5640   0.8629 -3.377000 0.9929000 
1 1 1    0   30  -12 o   9.4920   0.2945   10.100   0.2525   8.8800   0.5322 1.223000 0.5891000 
1 1 1    0   30   -9 f   9.0660   0.2503   9.2710   0.2244   8.8610   0.4474 0.4102000 0.5005000 
1 1 1    0   30   -6 o   4.3080   0.4255   4.8390   0.2410   3.7770   0.8161 1.062000 0.8510000 
1 1 1    0   30   -3 o   3.2490   0.7122   3.0390   0.9783   3.4600   1.0350 -0.4205000 1.424000 
1 1 1    0   30    0 f   4.6470   0.8256  ?   ?    4.6470   0.8256      ?      ? 
1 1 1    0   30    3 o   15.750   0.3220   15.960   0.5858   15.530   0.2677 0.4321000 0.6441000 
1 1 1    0   30    6 o   11.230   0.2324   11.400   0.4070   11.060   0.2248 0.3368000 0.4649000 
1 1 1    0   30    9 o   8.3040   0.2652   8.5000   0.4608   8.1080   0.2624 0.3922000 0.5303000 
1 1 1    0   30   12 o   3.6490   0.5352   3.9200   0.8991   3.3770   0.5807 0.5428000 1.070000 
1 1 1    0   30   15 o   2.4580   0.6105   2.7400   0.9464   2.1760   0.7716 0.5648000 1.221000 
1 1 1    0   30   18 o   1.7170   0.5339   1.6110   0.7513   1.8230   0.7589 -0.2123000 1.068000 
1 1 1    0   31  -16 o   2.3540   0.5431   2.8690   0.6995   1.8390   0.8309 1.030000 1.086000 
1 1 1    0   31  -13 f   4.3540   0.6510   4.9500   0.3752   3.7580   1.2470 1.193000 1.302000 
1 1 1    0   31  -10 o   2.1470   0.5040   2.3630   0.5757   1.9310   0.8274 0.4320000 1.008000 
1 1 1    0   31   -7 o   8.4520   0.2553   8.7340   0.2106   8.1700   0.4650 0.5631000 0.5105000 
1 1 1    0   31   -4 o   5.4960   0.3882   6.2530   0.4923   4.7400   0.6004 1.513000 0.7765000 
1 1 1    0   31   -1 o   6.2870   0.3552   6.4520   0.4960   6.1210   0.5085 0.3302000 0.7103000 
1 1 1    0   31    2 o   10.370   0.2436  ?   ?    10.370   0.2436      ?      ? 
1 1 1    0   31    5 o   8.0100   0.2666   8.1620   0.4432   7.8570   0.2965 0.3051000 0.5333000 
1 1 1    0   31    8 o   2.5350   0.5490   2.6630   0.9035   2.4070   0.6239 0.2558000 1.098000 
1 1 1    0   31   11 o   1.9630   0.6092   1.9080   0.8351   2.0180   0.8873 -0.1106000 1.218000 
1 1 1    0   31   14 o   2.1160   0.6449   2.1520   0.9094   2.0800   0.9146 0.7242000E-01 1.290000 
1 1 1    0   31   17 o   1.5200   0.5046   1.4580   0.6997   1.5810   0.7273 -0.1231000 1.009000 
1 1 1    0   32  -14 o   2.1700   0.6018   2.1260   0.7763   2.2140   0.9198 -0.8807000E-01 1.204000 
1 1 1    0   32  -11 o   8.4390   0.2804   8.8850   0.2552   7.9930   0.4994 0.8914000 0.5609000 
1 1 1    0   32   -8 o   2.3970   0.5821   1.8850   0.6894   2.9090   0.9381 -1.024000 1.164000 
1 1 1    0   32   -5 o   9.3270   0.2447   9.4940   0.1859   9.1600   0.4528 0.3338000 0.4895000 
1 1 1    0   32   -2 o   8.1020   0.3097   8.4700   0.4393   7.7340   0.4367 0.7355000 0.6194000 
1 1 1    0   32    1 o   3.0200   0.8520  ?   ?    3.0200   0.8520      ?      ? 
1 1 1    0   32    4 o   2.5680   0.4776   2.2180   0.8550   2.9180   0.4256 -0.7000000 0.9551000 
1 1 1    0   32    7 o   2.3110   0.5105   2.0250   0.8467   2.5970   0.5706 -0.5715000 1.021000 
1 1 1    0   32   10 o   6.2430   0.3294   6.5120   0.5690   5.9740   0.3322 0.5381000 0.6589000 
1 1 1    0   32   13 o   5.1390   0.4412   5.0690   0.7781   5.2080   0.4159 -0.1394000 0.8823000 
1 1 1    0   32   16 o   1.4330   0.4825   1.3330   0.6558   1.5340   0.7078 -0.2016000 0.9650000 
1 1 1    0   33  -15 o   1.5280   0.4921   1.4850   0.6456   1.5710   0.7429 -0.8590000E-01 0.9842000 
1 1 1    0   33  -12 o   1.2320   0.4275   1.1640   0.5512   1.3000   0.6535 -0.1361000 0.8549000 
1 1 1    0   33   -9 o   8.4650   0.2909   8.8310   0.2414   8.0990   0.5293 0.7322000 0.5818000 
1 1 1    0   33   -6 o   2.8050   0.5399   2.0060   0.6584   3.6050   0.8559 -1.599000 1.080000 
1 1 1    0   33   -3 o   13.360   0.2948   13.290   0.4206   13.440   0.4131 -0.1497000 0.5895000 
1 1 1    0   33    0 o   2.9440   0.6180   2.6410   0.9049   3.2470   0.8418 -0.6064000 1.236000 
1 1 1    0   33    3 o   8.2510   0.2431   8.8480   0.4363   7.6550   0.2146 1.193000 0.4862000 
1 1 1    0   33    6 o   9.2430   0.2501   9.4120   0.4424   9.0750   0.2334 0.3373000 0.5003000 
1 1 1    0   33    9 o   4.9770   0.3922   4.7770   0.6980   5.1760   0.3580 -0.3982000 0.7845000 
1 1 1    0   33   12 o   1.9000   0.5579   2.0970   0.8717   1.7040   0.6966 0.3930000 1.116000 
1 1 1    0   33   15 o   2.6500   0.6193   2.4820   0.9645   2.8170   0.7771 -0.3347000 1.239000 
1 1 1    0   34  -13 o   1.6490   0.5096   1.6700   0.6532   1.6290   0.7825 0.4119000E-01 1.019000 
1 1 1    0   34  -10 o   4.3330   0.5824   5.0160   0.3305   3.6500   1.1170 1.366000 1.165000 
1 1 1    0   34   -7 o   5.0830   0.3666   4.9180   0.3074   5.2490   0.6656 -0.3309000 0.7331000 
1 1 1    0   34   -4 o   3.2130   0.6138   3.8030   0.8307   2.6230   0.9038 1.179000 1.228000 
1 1 1    0   34   -1 o   11.640   0.2925   11.630   0.4053   11.650   0.4220 -0.1366000E-01 0.5851000 
1 1 1    0   34    2 o   7.9970   0.3320   8.1860   0.4661   7.8080   0.4728 0.3780000 0.6639000 
1 1 1    0   34    5 o   3.0860   0.5738   3.0890   0.9364   3.0820   0.6634 0.7207000E-02 1.148000 
1 1 1    0   34    8 o   5.1680   0.3892   5.2040   0.6958   5.1320   0.3488 0.7255000E-01 0.7783000 
1 1 1    0   34   11 o   1.7250   0.5356   1.6020   0.7595   1.8480   0.7555 -0.2453000 1.071000 
1 1 1    0   34   14 o   2.9750   0.6051   2.7130   1.0070   3.2370   0.6711 -0.5246000 1.210000 
1 1 1    0   35  -11 o   2.0030   0.5405   2.0250   0.6503   1.9800   0.8634 0.4464000E-01 1.081000 
1 1 1    0   35   -8 o   2.8390   0.5616   2.7480   0.5153   2.9300   0.9980 -0.1817000 1.123000 
1 1 1    0   35   -5 o   10.840   0.3112   10.670   0.4390   11.010   0.4412 -0.3313000 0.6224000 
1 1 1    0   35   -2 o   3.2970   0.6149   3.9600   0.8318   2.6340   0.9057 1.327000 1.230000 
1 1 1    0   35    1 o   7.8560   0.3484   7.7240   0.4901   7.9880   0.4954 -0.2635000 0.6969000 
1 1 1    0   35    4 o   5.4510   0.3661   5.0890   0.6824   5.8130   0.2657 -0.7243000 0.7323000 
1 1 1    0   35    7 o   5.0640   0.4469   4.6650   0.8343   5.4630   0.3204 -0.7984000 0.8937000 
1 1 1    0   35   10 o   2.1280   0.5683   2.0730   0.8936   2.1820   0.7025 -0.1084000 1.137000 
1 1 1    0   35   13 o   1.3950   0.4606   1.3830   0.6685   1.4070   0.6337 -0.2428000E-01 0.9211000 
1 1 1    0   36  -12 o   1.2830   0.4516   1.2630   0.6118   1.3020   0.6646 -0.3932000E-01 0.9033000 
1 1 1    0   36   -9 o   2.0290   0.5912   2.2360   0.7784   1.8220   0.8900 0.4146000 1.182000 
1 1 1    0   36   -6 o   1.8810   0.4282   2.2510   0.4630   1.5110   0.7204 0.7400000 0.8563000 
1 1 1    0   36   -3 o   11.670   0.3143   11.400   0.4500   11.950   0.4389 -0.5492000 0.6286000 
1 1 1    0   36    0 o   8.1280   0.3393   7.8750   0.4793   8.3800   0.4803 -0.5049000 0.6786000 
1 1 1    0   36    3 o   6.8090   0.2915   6.7630   0.5435   6.8560   0.2110 -0.9305000E-01 0.5830000 
1 1 1    0   36    6 o   3.8940   0.4849   3.5550   0.9021   4.2320   0.3560 -0.6771000 0.9698000 
1 1 1    0   36    9 o   3.3870   0.5222   2.6170   0.9412   4.1570   0.4525 -1.540000 1.044000 
1 1 1    0   36   12 o   1.2980   0.4567   1.2320   0.6275   1.3630   0.6637 -0.1312000 0.9134000 
1 1 1    0   37  -10 o   3.9960   0.5097   4.5640   0.3339   3.4270   0.9632 1.137000 1.019000 
1 1 1    0   37   -7 o   1.5790   0.4718   1.5800   0.5846   1.5780   0.7406 0.2024000E-02 0.9435000 
1 1 1    0   37   -4 o   1.8940   0.5713   1.5370   0.7201   2.2510   0.8870 -0.7138000 1.143000 
1 1 1    0   37   -1 o   8.0450   0.3609   8.5630   0.4823   7.5270   0.5371 1.036000 0.7219000 
1 1 1    0   37    2 o   10.140   0.3195   10.340   0.4368   9.9480   0.4665 0.3919000 0.6391000 
1 1 1    0   37    5 f   3.3140   0.5327   3.3310   0.8983   3.2970   0.5730 0.3385000E-01 1.065000 
1 1 1    0   37    8 o   3.1810   0.5589   2.8460   1.0140   3.5160   0.4704 -0.6708000 1.118000 
1 1 1    0   38   -8 o   2.7970   0.5366   2.4590   0.5507   3.1350   0.9212 -0.6764000 1.073000 
1 1 1    0   38   -5 o   2.3260   0.8869  ?   ?    2.3260   0.8869      ?      ? 
1 1 1    0   38   -2 o   2.3460   0.5968   2.8020   0.8627   1.8910   0.8248 0.9114000 1.194000 
1 1 1    0   38    1 o   2.8430   0.6424   2.5420   0.9017   3.1430   0.9153 -0.6010000 1.285000 
1 1 1    0   38    4 o   1.7450   0.4506   1.4750   0.6891   2.0150   0.5807 -0.5399000 0.9012000 
1 1 1    0   38    7 o   3.6030   0.4226  ?   ?    3.6030   0.4226      ?      ? 
1 1 1    0   39   -6 o   1.1850   0.4110   1.2780   0.6123   1.0920   0.5484 0.1861000 0.8220000 
1 1 1    0   39   -3 o   2.4810   0.7100   2.7500   1.0200   2.2120   0.9877 0.5386000 1.420000 
1 1 1    0   39    0 o   1.8460   0.6012   2.0550   0.9023   1.6370   0.7948 0.4176000 1.202000 
1 1 1    0   39    3 o   5.5000   0.6124   5.7400   0.8702   5.2600   0.8619 0.4799000 1.225000 
1 1 1    0   39    6 o   1.1840   0.4015   1.1560   0.5875   1.2120   0.5473 -0.5600000E-01 0.8029000 
1 1 1    0   40   -1 o   1.6370   0.5457   1.9330   0.8642   1.3420   0.6664 0.5901000 1.091000 
1 1 1    0   40    2 o   1.0620   0.5435  ?   ?    1.0620   0.5435      ?      ? 
1 1 1    1    1  -27 o   1.2910   0.6133   1.2910   0.6133  ?   ?       ?      ? 
1 1 1    1    1  -24 o   7.0690   0.3228   7.0690   0.3228  ?   ?       ?      ? 
1 1 1    1    1  -21 o   4.0600   0.3878   4.0600   0.3878  ?   ?       ?      ? 
1 1 1    1    1  -18 o   19.570   0.3304   19.570   0.3304  ?   ?       ?      ? 
1 1 1    1    1  -15 o   4.0250   0.3621   4.0250   0.3621  ?   ?       ?      ? 
1 1 1    1    1  -12 o   1.9300   0.5214   1.9300   0.5214  ?   ?       ?      ? 
1 1 1    1    1   -9 o   19.530   0.2164   19.310   0.3004   19.750   0.3117 -0.4392000 0.4329000 
1 1 1    1    1   -6 o   22.290   0.3537   22.390   0.4100   22.190   0.5765 0.2023000 0.7074000 
1 1 1    1    1   -3 o   34.120   0.3509   33.880   0.4927   34.370   0.4998 -0.4943000 0.7018000 
1 1 1    1    1    3 o   2.9090   0.0991   3.2790   0.1341   2.5390   0.1459 0.7407000 0.1982000 
1 1 1    1    1    6 o   20.680   0.3331   20.280   0.3748   21.080   0.5509 -0.7997000 0.6663000 
1 1 1    1    1    9 o   36.160   0.5095   36.120   0.9315   36.200   0.4133 -0.8014000E-01 1.019000 
1 1 1    1    1   15 o   4.8270   0.6286   3.3880   1.2380   6.2670   0.2203 -2.879000 1.257000 
1 1 1    1    1   18 o   10.280   0.7339   3.3550   1.4190   17.210   0.3742 -13.86000 1.468000 
1 1 1    1    1   21 o   3.0630   0.5017  ?   ?    3.0630   0.5017      ?      ? 
1 1 1    1    1   24 o   1.3550   0.6281  ?   ?    1.3550   0.6281      ?      ? 
1 1 1    1    1   27 o   1.2760   0.6158  ?   ?    1.2760   0.6158      ?      ? 
1 1 1    1    2  -25 o   3.1940   0.6241   3.1940   0.6241  ?   ?       ?      ? 
1 1 1    1    2  -22 o   4.6460   0.3638   4.6460   0.3638  ?   ?       ?      ? 
1 1 1    1    2  -19 o   19.190   0.2931   19.190   0.2931  ?   ?       ?      ? 
1 1 1    1    2  -16 o   6.5660   0.6503   9.3220   0.2358   3.8100   1.2790 5.512000 1.301000 
1 1 1    1    2  -13 o   8.7610   0.3435   11.780   0.2374   5.7430   0.6447 6.035000 0.6871000 
1 1 1    1    2  -10 o   17.950   0.2265   17.880   0.2856   18.010   0.3517 -0.1313000 0.4530000 
1 1 1    1    2   -7 o   41.410   0.4281   41.580   0.6077   41.240   0.6031 0.3410000 0.8562000 
1 1 1    1    2   -4 o   7.2430   0.1174   7.3140   0.1662   7.1720   0.1657 0.1416000 0.2347000 
1 1 1    1    2   -1 o   58.910   0.7506   59.930   1.0800   57.880   1.0420 2.054000 1.501000 
1 1 1    1    2    2 o   42.190   0.5334   43.060   0.7700   41.330   0.7383 1.725000 1.067000 
1 1 1    1    2    5 o   12.410   0.1415   12.140   0.1966   12.680   0.2036 -0.5382000 0.2831000 
1 1 1    1    2    8 o   14.240   0.1749   14.130   0.2837   14.350   0.2047 -0.2146000 0.3499000 
1 1 1    1    2   11 o   17.690   0.2793   17.760   0.4992   17.630   0.2507 0.1212000 0.5586000 
1 1 1    1    2   14 o   3.6220   0.5657   2.9290   1.1020   4.3150   0.2543 -1.386000 1.131000 
1 1 1    1    2   17 o   7.0450   0.5703   2.3570   1.1120   11.730   0.2517 -9.377000 1.141000 
1 1 1    1    2   20 o   6.4500   0.6061   2.4610   1.1800   10.440   0.2780 -7.979000 1.212000 
1 1 1    1    2   23 o   2.7150   0.8422  ?   ?    2.7150   0.8422      ?      ? 
1 1 1    1    2   26 o   1.5830   0.6958  ?   ?    1.5830   0.6958      ?      ? 
1 1 1    1    3  -26 o   1.4850   0.6681   1.4850   0.6681  ?   ?       ?      ? 
1 1 1    1    3  -23 o   5.7650   0.4584   5.7650   0.4584  ?   ?       ?      ? 
1 1 1    1    3  -20 o   9.0940   0.7741   14.190   0.2648   3.9960   1.5250 10.20000 1.548000 
1 1 1    1    3  -17 o   5.7390   0.5030   9.4330   0.2456   2.0450   0.9757 7.388000 1.006000 
1 1 1    1    3  -14 o   15.960   0.2813   15.960   0.2813  ?   ?       ?      ? 
1 1 1    1    3  -11 o   4.1340   0.1827   4.1540   0.2389   4.1130   0.2764 0.4172000E-01 0.3653000 
1 1 1    1    3   -8 o   22.570   0.2425   22.840   0.3464   22.310   0.3394 0.5287000 0.4850000 
1 1 1    1    3   -5 o   22.540   0.2655   22.490   0.4113   22.580   0.3359 -0.8726000E-01 0.5311000 
1 1 1    1    3   -2 o   13.120   0.1733   13.010   0.2434   13.220   0.2467 -0.2096000 0.3466000 
1 1 1    1    3    1 o   60.800   0.7740   61.880   1.1140   59.730   1.0740 2.147000 1.548000 
1 1 1    1    3    4 o   2.2520   0.1585   2.0190   0.2372   2.4850   0.2103 -0.4659000 0.3170000 
1 1 1    1    3    7 o   29.270   0.3245   29.050   0.5277   29.480   0.3778 -0.4255000 0.6490000 
1 1 1    1    3   10 o   15.260   0.1903   15.150   0.3076   15.360   0.2240 -0.2112000 0.3805000 
1 1 1    1    3   13 f   4.4770   0.1948   4.4550   0.3113   4.4990   0.2343 -0.4494000E-01 0.3896000 
1 1 1    1    3   16 o   11.230   0.3329   9.6380   0.6154   12.830   0.2541 -3.192000 0.6658000 
1 1 1    1    3   19 o   7.6490   0.6982   3.0580   1.3690   12.240   0.2762 -9.181000 1.396000 
1 1 1    1    3   22 o   2.4310   0.7950   3.0860   1.4260   1.7760   0.7044 1.310000 1.590000 
1 1 1    1    3   25 o   2.4630   0.7595  ?   ?    2.4630   0.7595      ?      ? 
1 1 1    1    4  -27 o   2.0260   0.7820   2.0260   0.7820  ?   ?       ?      ? 
1 1 1    1    4  -24 o   2.0830   0.7046   1.7100   0.7442   2.4560   1.1970 -0.7467000 1.409000 
1 1 1    1    4  -21 o   4.8270   0.6611   6.7940   0.2976   2.8610   1.2880 3.933000 1.322000 
1 1 1    1    4  -18 o   4.6200   0.6487   6.4380   0.3749   2.8020   1.2420 3.636000 1.297000 
1 1 1    1    4  -15 o   5.6730   0.2024   5.7540   0.2244   5.5910   0.3370 0.1639000 0.4049000 
1 1 1    1    4  -12 o   6.0010   0.2363   5.8210   0.2683   6.1810   0.3890 -0.3597000 0.4725000 
1 1 1    1    4   -9 o   28.900   0.3061   28.940   0.4328   28.850   0.4330 0.9158000E-01 0.6122000 
1 1 1    1    4   -6 o   15.310   0.1923   15.310   0.2434   15.320   0.2978 -0.6483000E-02 0.3846000 
1 1 1    1    4   -3 o   29.450   0.3053   29.380   0.4309   29.530   0.4326 -0.1576000 0.6106000 
1 1 1    1    4    0 o   28.470   0.3607   28.150   0.5033   28.790   0.5167 -0.6407000 0.7213000 
1 1 1    1    4    3 o   23.880   0.3069   24.150   0.4382   23.610   0.4299 0.5461000 0.6138000 
1 1 1    1    4    6 o   14.800   0.2544   14.770   0.4165   14.830   0.2923 -0.6716000E-01 0.5089000 
1 1 1    1    4    9 o   9.3030   0.1494   9.3050   0.2309   9.3000   0.1895 0.4894000E-02 0.2987000 
1 1 1    1    4   12 o   6.5310   0.2130   6.6520   0.3501   6.4100   0.2426 0.2421000 0.4260000 
1 1 1    1    4   15 o   10.660   0.1879   10.480   0.2951   10.830   0.2328 -0.3497000 0.3758000 
1 1 1    1    4   18 o   4.2790   0.6293   3.2170   1.2010   5.3410   0.3759 -2.124000 1.259000 
1 1 1    1    4   21 f   3.2730   0.6819   2.7350   1.2760   3.8110   0.4803 -1.076000 1.364000 
1 1 1    1    4   24 o   2.8590   0.7593   2.6810   1.3120   3.0370   0.7639 -0.3562000 1.519000 
1 1 1    1    4   27 o   1.5180   0.6912  ?   ?    1.5180   0.6912      ?      ? 
1 1 1    1    5  -25 o   2.4110   0.6730   2.6550   0.7873   2.1660   1.0920 0.4887000 1.346000 
1 1 1    1    5  -22 o   4.3270   0.7024   5.7020   0.3616   2.9510   1.3570 2.751000 1.405000 
1 1 1    1    5  -19 o   15.680   0.2705   15.680   0.2705  ?   ?       ?      ? 
1 1 1    1    5  -16 o   8.0260   0.2029   8.1750   0.2408   7.8770   0.3265 0.2979000 0.4057000 
1 1 1    1    5  -13 o   1.3820   0.3793   1.3440   0.5239   1.4210   0.5485 -0.7745000E-01 0.7585000 
1 1 1    1    5  -10 o   6.6640   0.1524   6.7020   0.1955   6.6270   0.2339 0.7505000E-01 0.3048000 
1 1 1    1    5   -7 o   32.240   0.3370   32.400   0.4786   32.080   0.4745 0.3162000 0.6740000 
1 1 1    1    5   -4 o   22.100   0.2335   22.010   0.3295   22.200   0.3309 -0.1896000 0.4670000 
1 1 1    1    5   -1 o   17.420   0.2087   17.250   0.2591   17.590   0.3272 -0.3390000 0.4174000 
1 1 1    1    5    2 o   6.9320   0.1224   6.9870   0.1721   6.8770   0.1741 0.1098000 0.2448000 
1 1 1    1    5    5 f   46.000   0.6834   45.260   0.6622   46.750   1.1960 -1.487000 1.367000 
1 1 1    1    5    8 o   40.360   0.4437   39.710   0.7180   41.010   0.5215 -1.303000 0.8874000 
1 1 1    1    5   11 o   13.650   0.2299   13.580   0.4076   13.720   0.2131 -0.1370000 0.4599000 
1 1 1    1    5   14 o   6.3650   0.1777   6.4530   0.2767   6.2780   0.2230 0.1742000 0.3554000 
1 1 1    1    5   17 o   3.8430   0.3504  ?   ?    3.8430   0.3504      ?      ? 
1 1 1    1    5   20 o   6.2090   0.6396   3.0620   1.2470   9.3550   0.2865 -6.293000 1.279000 
1 1 1    1    5   23 o   1.6070   0.7591  ?   ?    1.6070   0.7591      ?      ? 
1 1 1    1    5   26 o   1.6110   0.5704   1.7780   0.9170   1.4440   0.6787 0.3334000 1.141000 
1 1 1    1    6  -26 f   1.6000   0.5411   1.6690   0.7368   1.5310   0.7926 0.1380000 1.082000 
1 1 1    1    6  -23 o   5.2980   0.4756   5.2980   0.4756  ?   ?       ?      ? 
1 1 1    1    6  -20 o   1.6730   0.4770   1.8490   0.6549   1.4970   0.6937 0.3519000 0.9540000 
1 1 1    1    6  -17 o   6.0950   0.2743   5.7670   0.3119   6.4230   0.4513 -0.6559000 0.5486000 
1 1 1    1    6  -14 o   13.520   0.2201   13.710   0.3176   13.330   0.3049 0.3868000 0.4402000 
1 1 1    1    6  -11 o   5.1930   0.2908   5.1930   0.2908  ?   ?       ?      ? 
1 1 1    1    6   -8 o   16.870   0.2147   16.610   0.2672   17.120   0.3361 -0.5092000 0.4294000 
1 1 1    1    6   -5 o   8.9280   0.1312   8.8540   0.2001   9.0010   0.1696 -0.1473000 0.2623000 
1 1 1    1    6   -2 o   20.140   0.2130   20.330   0.3041   19.950   0.2985 0.3760000 0.4261000 
1 1 1    1    6    1 o   10.400   0.1204   10.900   0.1761   9.9060   0.1643 0.9909000 0.2408000 
1 1 1    1    6    4 o   18.180   0.3451  ?   ?    18.180   0.3451      ?      ? 
1 1 1    1    6    7 o   26.540   0.3143   26.380   0.4850   26.700   0.3998 -0.3202000 0.6286000 
1 1 1    1    6   10 o   8.3380   0.1482   8.1180   0.2374   8.5570   0.1775 -0.4395000 0.2964000 
1 1 1    1    6   13 o   27.490   0.3367   27.290   0.5199   27.680   0.4281 -0.3925000 0.6734000 
1 1 1    1    6   16 o   7.6810   0.1958   7.7280   0.3040   7.6350   0.2468 0.9379000E-01 0.3916000 
1 1 1    1    6   19 o   14.780   0.2964  ?   ?    14.780   0.2964      ?      ? 
1 1 1    1    6   22 o   2.2410   0.6862   2.4370   1.1530   2.0440   0.7443 0.3927000 1.372000 
1 1 1    1    6   25 f   2.4020   0.7271   2.3580   1.1930   2.4450   0.8310 -0.8643000E-01 1.454000 
1 1 1    1    7  -27 o   1.1050   0.4076   1.1240   0.5861   1.0870   0.5667 0.3693000E-01 0.8152000 
1 1 1    1    7  -24 o   3.1020   0.6811   3.8460   0.7182   2.3580   1.1580 1.487000 1.362000 
1 1 1    1    7  -21 o   2.9130   0.5584   3.0140   0.6954   2.8130   0.8740 0.2004000 1.117000 
1 1 1    1    7  -18 o   4.1010   0.3775   4.1590   0.4661   4.0430   0.5940 0.1161000 0.7550000 
1 1 1    1    7  -15 o   9.4110   0.1846   9.6030   0.2356   9.2200   0.2842 0.3834000 0.3692000 
1 1 1    1    7  -12 o   1.1100   0.3365   0.9227   0.4290   1.2970   0.5187 -0.3746000 0.6731000 
1 1 1    1    7   -9 o   15.320   0.2036   15.120   0.2545   15.510   0.3177 -0.3909000 0.4071000 
1 1 1    1    7   -6 o   24.220   0.2898   24.050   0.3630   24.380   0.4519 -0.3229000 0.5797000 
1 1 1    1    7   -3 o   37.870   0.4390   38.120   0.6842   37.610   0.5502 0.5112000 0.8780000 
1 1 1    1    7    0 o   21.460   0.2538   21.980   0.3268   20.950   0.3884 1.020000 0.5076000 
1 1 1    1    7    3 o   30.990   0.3614   31.480   0.5657   30.500   0.4499 0.9762000 0.7228000 
1 1 1    1    7    6 o   51.680   0.5984   51.370   0.9232   51.990   0.7615 -0.6194000 1.197000 
1 1 1    1    7    9 o   43.550   0.4836   43.080   0.7862   44.020   0.5632 -0.9491000 0.9671000 
1 1 1    1    7   12 o   19.220   0.2495   19.660   0.3937   18.790   0.3066 0.8632000 0.4990000 
1 1 1    1    7   15 o   7.2810   0.1802   7.4290   0.2812   7.1330   0.2253 0.2960000 0.3604000 
1 1 1    1    7   18 o   3.2240   0.5530   3.3800   0.9790   3.0680   0.5144 0.3119000 1.106000 
1 1 1    1    7   21 o   1.8340   0.5286   1.7370   0.7723   1.9320   0.7220 -0.1956000 1.057000 
1 1 1    1    7   24 o   2.7270   0.7116   2.4290   1.1930   3.0240   0.7756 -0.5947000 1.423000 
1 1 1    1    7   27 o   1.1040   0.4073   1.1290   0.5887   1.0790   0.5631 0.4945000E-01 0.8146000 
1 1 1    1    8  -25 o   1.5280   0.5185   1.3720   0.6452   1.6850   0.8118 -0.3136000 1.037000 
1 1 1    1    8  -22 o   2.7640   0.6017   2.6360   0.7174   2.8920   0.9663 -0.2560000 1.203000 
1 1 1    1    8  -19 o   14.690   0.2378   15.330   0.2649   14.040   0.3949 1.293000 0.4756000 
1 1 1    1    8  -16 o   13.560   0.2112   13.460   0.2688   13.660   0.3257 -0.2000000 0.4223000 
1 1 1    1    8  -13 f   5.4650   0.2229   5.4550   0.3245   5.4750   0.3055 -0.2007000E-01 0.4457000 
1 1 1    1    8  -10 o   13.750   0.2130   13.680   0.3027   13.820   0.2997 -0.1387000 0.4260000 
1 1 1    1    8   -7 o   18.550   0.2076   18.690   0.2938   18.410   0.2935 0.2834000 0.4153000 
1 1 1    1    8   -4 o   38.400   0.4447   38.520   0.6907   38.270   0.5601 0.2452000 0.8893000 
1 1 1    1    8   -1 o   8.3650   0.1292   8.4340   0.1547   8.2970   0.2069 0.1370000 0.2583000 
1 1 1    1    8    2 o   32.150   0.3735   32.390   0.5812   31.910   0.4692 0.4860000 0.7469000 
1 1 1    1    8    5 o   25.180   0.2836   24.920   0.4613   25.440   0.3299 -0.5125000 0.5671000 
1 1 1    1    8    8 o   25.210   0.3032   25.130   0.4695   25.290   0.3837 -0.1650000 0.6064000 
1 1 1    1    8   11 o   7.5540   0.1856   7.3010   0.2496   7.8070   0.2749 -0.5063000 0.3713000 
1 1 1    1    8   14 o   19.320   0.2408   19.180   0.3906   19.460   0.2819 -0.2743000 0.4816000 
1 1 1    1    8   17 o   13.950   0.4675   13.950   0.4675  ?   ?       ?      ? 
1 1 1    1    8   20 o   16.790   0.3232  ?   ?    16.790   0.3232      ?      ? 
1 1 1    1    8   23 o   2.5180   0.7155   3.1300   1.0830   1.9070   0.9356 1.223000 1.431000 
1 1 1    1    8   26 o   1.8770   0.6025   1.6600   0.8587   2.0940   0.8454 -0.4340000 1.205000 
1 1 1    1    9  -26 o   1.6260   0.5563   1.3640   0.6460   1.8890   0.9058 -0.5250000 1.113000 
1 1 1    1    9  -23 f   8.1310   0.3835   8.1310   0.3835  ?   ?       ?      ? 
1 1 1    1    9  -20 o   6.3330   0.2982   6.7020   0.2971   5.9650   0.5171 0.7374000 0.5963000 
1 1 1    1    9  -17 o   13.580   0.2863   13.560   0.2787   13.600   0.5002 -0.3384000E-01 0.5727000 
1 1 1    1    9  -14 o   4.5000   0.2156   4.1490   0.2781   4.8510   0.3296 -0.7016000 0.4313000 
1 1 1    1    9  -11 o   3.0240   0.2944   2.6610   0.4784   3.3870   0.3432 -0.7255000 0.5888000 
1 1 1    1    9   -8 f   16.050   0.2111   15.870   0.2630   16.220   0.3302 -0.3415000 0.4221000 
1 1 1    1    9   -5 o   52.030   0.6030   51.780   0.9323   52.270   0.7649 -0.4889000 1.206000 
1 1 1    1    9   -2 o   22.370   0.3333   21.850   0.3295   22.890   0.5794 -1.040000 0.6666000 
1 1 1    1    9    1 o   27.220   0.3180   27.480   0.4950   26.960   0.3993 0.5186000 0.6360000 
1 1 1    1    9    4 o   33.800   0.4305  ?   ?    33.800   0.4305      ?      ? 
1 1 1    1    9    7 o   24.980   0.2838   24.550   0.4595   25.410   0.3331 -0.8597000 0.5675000 
1 1 1    1    9   10 o   10.490   0.1644   10.500   0.2676   10.490   0.1911 0.2821000E-02 0.3289000 
1 1 1    1    9   13 o   8.2530   0.1796   7.9130   0.2771   8.5920   0.2286 -0.6789000 0.3592000 
1 1 1    1    9   16 o   8.6680   0.1909   8.8690   0.3016   8.4670   0.2342 0.4028000 0.3819000 
1 1 1    1    9   19 o   3.2180   0.4303   3.3060   0.6580   3.1300   0.5545 0.1759000 0.8605000 
1 1 1    1    9   22 o   2.6880   0.5752   2.2810   0.9172   3.0960   0.6945 -0.8142000 1.150000 
1 1 1    1    9   25 o   1.6000   0.5286   1.6490   0.7837   1.5510   0.7095 0.9858000E-01 1.057000 
1 1 1    1   10  -24 o   2.2310   0.6242   2.4080   0.8651   2.0540   0.9000 0.3546000 1.248000 
1 1 1    1   10  -21 o   4.1180   0.4316   4.0680   0.4742   4.1670   0.7213 -0.9922000E-01 0.8632000 
1 1 1    1   10  -18 o   14.390   0.2357   14.340   0.3056   14.450   0.3590 -0.1083000 0.4715000 
1 1 1    1   10  -15 o   10.350   0.1869   10.280   0.2158   10.420   0.3052 -0.1468000 0.3738000 
1 1 1    1   10  -12 o   9.2080   0.1817   9.1580   0.2351   9.2580   0.2771 -0.9937000E-01 0.3634000 
1 1 1    1   10   -9 o   19.400   0.2476   19.290   0.3104   19.500   0.3859 -0.2160000 0.4953000 
1 1 1    1   10   -6 o   41.610   0.4864   41.460   0.6104   41.760   0.7573 -0.3045000 0.9727000 
1 1 1    1   10   -3 o   10.700   0.1343   10.710   0.1918   10.700   0.1882 0.8722000E-02 0.2687000 
1 1 1    1   10    0 o   19.840   0.3022   19.840   0.3022  ?   ?       ?      ? 
1 1 1    1   10    3 f   10.820   0.3741   10.820   0.3741  ?   ?       ?      ? 
1 1 1    1   10    6 o   21.370   0.2899   21.360   0.4102   21.380   0.4098 -0.2233000E-01 0.5798000 
1 1 1    1   10    9 o   17.910   0.2204   17.990   0.3615   17.820   0.2523 0.1699000 0.4409000 
1 1 1    1   10   12 o   13.500   0.1991   13.310   0.3064   13.680   0.2543 -0.3734000 0.3982000 
1 1 1    1   10   15 o   11.770   0.1988   11.700   0.3044   11.850   0.2559 -0.1557000 0.3977000 
1 1 1    1   10   18 o   8.2270   0.2188   8.4590   0.3342   7.9960   0.2825 0.4633000 0.4376000 
1 1 1    1   10   21 o   9.4090   0.2574   9.2150   0.3969   9.6030   0.3278 -0.3873000 0.5148000 
1 1 1    1   10   24 o   4.6850   0.5148   4.9600   0.8349   4.4100   0.6025 0.5506000 1.030000 
1 1 1    1   11  -25 o   1.4880   0.5033   1.4640   0.6751   1.5120   0.7466 -0.4757000E-01 1.007000 
1 1 1    1   11  -22 o   3.0860   0.5779   3.9480   0.6346   2.2240   0.9661 1.724000 1.156000 
1 1 1    1   11  -19 o   7.6070   0.2390   7.5440   0.2777   7.6710   0.3890 -0.1263000 0.4779000 
1 1 1    1   11  -16 o   17.180   0.3038   17.710   0.3143   16.650   0.5201 1.054000 0.6077000 
1 1 1    1   11  -13 o   6.8250   0.1915   6.5650   0.2451   7.0840   0.2944 -0.5199000 0.3831000 
1 1 1    1   11  -10 o   7.5180   0.2385   7.5180   0.2385  ?   ?       ?      ? 
1 1 1    1   11   -7 o   20.680   0.2850   20.920   0.4089   20.440   0.3973 0.4766000 0.5701000 
1 1 1    1   11   -4 o   19.710   0.2167   19.370   0.3007   20.050   0.3120 -0.6778000 0.4333000 
1 1 1    1   11   -1 o   8.6540   0.1426   8.6880   0.1654   8.6190   0.2324 0.6899000E-01 0.2853000 
1 1 1    1   11    2 o   40.090   0.4160   39.950   0.5862   40.240   0.5904 -0.2917000 0.8320000 
1 1 1    1   11    5 o   27.900   0.3329   28.120   0.5202   27.680   0.4156 0.4345000 0.6658000 
1 1 1    1   11    8 o   16.540   0.2373   15.370   0.3243   17.720   0.3467 -2.346000 0.4747000 
1 1 1    1   11   11 f   6.2720   0.2024   6.1930   0.2830   6.3500   0.2894 -0.1568000 0.4048000 
1 1 1    1   11   14 o   6.6190   0.2005   6.1920   0.3126   7.0450   0.2510 -0.8535000 0.4009000 
1 1 1    1   11   17 o   6.3890   0.3387   6.4740   0.5105   6.3030   0.4454 0.1705000 0.6775000 
1 1 1    1   11   20 o   11.510   0.3734  ?   ?    11.510   0.3734      ?      ? 
1 1 1    1   11   23 o   2.3170   0.7129   2.8690   1.1850   1.7640   0.7926 1.104000 1.426000 
1 1 1    1   11   26 o   1.4680   0.5067   1.5680   0.7696   1.3670   0.6592 0.2006000 1.013000 
1 1 1    1   12  -26 o   1.3520   0.4835   1.3600   0.6763   1.3450   0.6910 0.1445000E-01 0.9669000 
1 1 1    1   12  -23 o   1.8640   0.5693   1.7870   0.7356   1.9400   0.8692 -0.1526000 1.139000 
1 1 1    1   12  -20 o   7.8290   0.2546   7.6880   0.2975   7.9700   0.4133 -0.2824000 0.5092000 
1 1 1    1   12  -17 o   13.160   0.2137   13.260   0.2462   13.060   0.3494 0.2013000 0.4274000 
1 1 1    1   12  -14 o   15.310   0.2112   15.320   0.2433   15.290   0.3452 0.3367000E-01 0.4223000 
1 1 1    1   12  -11 o   3.8610   0.2229   3.8490   0.2388   3.8730   0.3765 -0.2374000E-01 0.4459000 
1 1 1    1   12   -8 o   8.0650   0.1648   7.9970   0.2023   8.1340   0.2602 -0.1365000 0.3295000 
1 1 1    1   12   -5 o   11.550   0.1512   11.580   0.2110   11.530   0.2166 0.5083000E-01 0.3024000 
1 1 1    1   12   -2 o   10.700   0.1608   10.420   0.1897   10.970   0.2597 -0.5464000 0.3217000 
1 1 1    1   12    1 o   23.230   0.2487   23.330   0.3528   23.130   0.3505 0.1934000 0.4973000 
1 1 1    1   12    4 o   22.650   0.2626   22.760   0.4331   22.540   0.2970 0.2236000 0.5252000 
1 1 1    1   12    7 o   25.130   0.2896   24.640   0.4699   25.610   0.3388 -0.9610000 0.5793000 
1 1 1    1   12   10 o   12.120   0.2599   12.600   0.4414   11.630   0.2745 0.9708000 0.5198000 
1 1 1    1   12   13 o   6.4930   0.1885   6.4910   0.3025   6.4950   0.2249 -0.4246000E-02 0.3770000 
1 1 1    1   12   16 o   8.6750   0.2450   8.6790   0.4230   8.6700   0.2473 0.9400000E-02 0.4900000 
1 1 1    1   12   19 o   6.3260   0.2652   6.8490   0.3931   5.8020   0.3560 1.047000 0.5303000 
1 1 1    1   12   22 o   3.0790   0.6242   4.2160   0.9652   1.9420   0.7918 2.275000 1.248000 
1 1 1    1   12   25 o   1.9300   0.6078   1.5510   0.7595   2.3080   0.9492 -0.7566000 1.216000 
1 1 1    1   13  -24 o   1.7310   0.5652   2.0200   0.8851   1.4420   0.7032 0.5780000 1.130000 
1 1 1    1   13  -21 f   2.7340   0.5217   3.3590   0.6161   2.1080   0.8420 1.251000 1.043000 
1 1 1    1   13  -18 o   8.1480   0.2483   8.2400   0.3169   8.0550   0.3824 0.1849000 0.4966000 
1 1 1    1   13  -15 o   13.600   0.2166   13.560   0.2691   13.650   0.3394 -0.8510000E-01 0.4331000 
1 1 1    1   13  -12 o   11.270   0.1817   11.270   0.2060   11.260   0.2994 0.9768000E-02 0.3634000 
1 1 1    1   13   -9 o   25.090   0.4246   25.160   0.4772   25.010   0.7023 0.1449000 0.8491000 
1 1 1    1   13   -6 o   14.250   0.1753   14.320   0.2462   14.180   0.2497 0.1460000 0.3507000 
1 1 1    1   13   -3 o   12.650   0.1790   12.750   0.2202   12.560   0.2822 0.1891000 0.3580000 
1 1 1    1   13    0 o   19.880   0.2468   20.290   0.3126   19.480   0.3819 0.8154000 0.4935000 
1 1 1    1   13    3 o   17.810   0.2154   17.510   0.3539   18.110   0.2457 -0.6027000 0.4308000 
1 1 1    1   13    6 o   18.010   0.2214   17.920   0.3646   18.090   0.2511 -0.1695000 0.4427000 
1 1 1    1   13    9 o   4.1060   0.2331   3.5210   0.3830   4.6920   0.2658 -1.172000 0.4662000 
1 1 1    1   13   12 o   11.560   0.1855   11.220   0.3021   11.910   0.2154 -0.6932000 0.3710000 
1 1 1    1   13   15 f   10.680   0.1929   10.730   0.3112   10.640   0.2279 0.8971000E-01 0.3857000 
1 1 1    1   13   18 o   7.2950   0.2362   7.4120   0.3645   7.1780   0.3006 0.2334000 0.4725000 
1 1 1    1   13   21 o   10.040   0.2674   10.050   0.3972   10.040   0.3582 0.8001000E-02 0.5348000 
1 1 1    1   13   24 o   2.2080   0.6503   2.1710   0.9929   2.2460   0.8402 -0.7420000E-01 1.301000 
1 1 1    1   14  -25 o   1.4300   0.4842   1.4670   0.6810   1.3940   0.6886 0.7239000E-01 0.9684000 
1 1 1    1   14  -22 o   7.7920   0.3162   7.9190   0.3809   7.6650   0.5048 0.2536000 0.6324000 
1 1 1    1   14  -19 o   2.1010   0.5055   2.4190   0.6743   1.7840   0.7533 0.6350000 1.011000 
1 1 1    1   14  -16 o   19.260   0.2545   19.140   0.2901   19.380   0.4182 -0.2379000 0.5089000 
1 1 1    1   14  -13 o   11.000   0.2006   10.830   0.2507   11.180   0.3133 -0.3441000 0.4012000 
1 1 1    1   14  -10 o   12.150   0.1848   11.920   0.2041   12.380   0.3083 -0.4552000 0.3697000 
1 1 1    1   14   -7 o   11.610   0.2650   11.720   0.4430   11.490   0.2910 0.2386000 0.5301000 
1 1 1    1   14   -4 o   13.780   0.1922   13.730   0.2353   13.830   0.3041 -0.1030000 0.3845000 
1 1 1    1   14   -1 o   2.9460   0.2492   2.7090   0.3687   3.1840   0.3353 -0.4753000 0.4983000 
1 1 1    1   14    2 f   26.980   0.3081   27.000   0.5080   26.960   0.3489 0.4227000E-01 0.6163000 
1 1 1    1   14    5 o   36.500   0.4352   36.610   0.6790   36.390   0.5446 0.2257000 0.8704000 
1 1 1    1   14    8 o   7.4780   0.2128   7.1580   0.3880   7.7980   0.1752 -0.6400000 0.4257000 
1 1 1    1   14   11 o   15.560   0.2265   15.450   0.3446   15.670   0.2940 -0.2256000 0.4530000 
1 1 1    1   14   14 o   3.9930   0.2825   4.0410   0.4486   3.9450   0.3436 0.9559000E-01 0.5651000 
1 1 1    1   14   17 o   7.4540   0.2690   7.1840   0.3610   7.7250   0.3990 -0.5417000 0.5381000 
1 1 1    1   14   20 o   9.0100   0.3465   8.8360   0.5965   9.1840   0.3526 -0.3477000 0.6930000 
1 1 1    1   14   23 o   5.2310   0.4453   5.0790   0.6991   5.3830   0.5517 -0.3040000 0.8906000 
1 1 1    1   15  -23 o   2.5630   0.6009   2.8110   0.7738   2.3150   0.9196 0.4965000 1.202000 
1 1 1    1   15  -20 o   2.1470   0.5644   1.9110   0.7118   2.3840   0.8760 -0.4726000 1.129000 
1 1 1    1   15  -17 o   8.1400   0.2258   8.2080   0.2578   8.0720   0.3708 0.1363000 0.4517000 
1 1 1    1   15  -14 o   7.5310   0.2019   7.4260   0.2230   7.6370   0.3368 -0.2107000 0.4039000 
1 1 1    1   15  -11 o   11.520   0.1863   11.480   0.2084   11.560   0.3090 -0.7951000E-01 0.3727000 
1 1 1    1   15   -8 o   10.120   0.1744   10.230   0.1958  10.0000   0.2888 0.2277000 0.3489000 
1 1 1    1   15   -5 o   6.6510   0.1575   6.8270   0.1475   6.4750   0.2783 0.3520000 0.3150000 
1 1 1    1   15   -2 o   13.450   0.1783   13.510   0.1912   13.390   0.3010 0.1257000 0.3566000 
1 1 1    1   15    1 o   12.710   0.1832   12.750   0.2936   12.680   0.2193 0.7146000E-01 0.3664000 
1 1 1    1   15    4 o   4.4040   0.2008  ?   ?    4.4040   0.2008      ?      ? 
1 1 1    1   15    7 o   12.860   0.2636   12.960   0.4239   12.760   0.3135 0.2008000 0.5272000 
1 1 1    1   15   10 f   11.470   0.1845   11.080   0.3037   11.860   0.2097 -0.7716000 0.3691000 
1 1 1    1   15   13 f   13.020   0.2289   13.000   0.3202   13.050   0.3271 -0.4810000E-01 0.4578000 
1 1 1    1   15   16 o   10.700   0.2800   10.890   0.4969   10.510   0.2582 0.3740000 0.5599000 
1 1 1    1   15   19 o   5.0250   0.3536   5.7000   0.5025   4.3500   0.4976 1.350000 0.7072000 
1 1 1    1   15   22 f   2.6330   0.6728   2.1100   0.8656   3.1560   1.0300 -1.046000 1.346000 
1 1 1    1   15   25 o   1.3680   0.4771   1.5640   0.7520   1.1720   0.5875 0.3918000 0.9543000 
1 1 1    1   16  -24 o   1.4700   0.5000   1.4410   0.6865   1.4990   0.7271 -0.5770000E-01 1.000000 
1 1 1    1   16  -21 o   3.2060   0.6699   3.5480   0.7117   2.8650   1.1350 0.6827000 1.340000 
1 1 1    1   16  -18 o   5.4790   0.2990   5.4010   0.3454   5.5580   0.4881 -0.1574000 0.5980000 
1 1 1    1   16  -15 o   5.7810   0.2547   5.3260   0.2989   6.2360   0.4125 -0.9103000 0.5094000 
1 1 1    1   16  -12 o   4.1380   0.2597   4.1320   0.2672   4.1450   0.4455 -0.1296000E-01 0.5195000 
1 1 1    1   16   -9 o   4.7540   0.2103   4.5450   0.1977   4.9630   0.3712 -0.4181000 0.4205000 
1 1 1    1   16   -6 o   9.0670   0.2112   9.2020   0.1815   8.9310   0.3815 0.2709000 0.4225000 
1 1 1    1   16   -3 o   8.3540   0.1499   8.2350   0.1431   8.4720   0.2633 -0.2377000 0.2997000 
1 1 1    1   16    0 o   15.060   0.2322   14.910   0.3277   15.220   0.3292 -0.3054000 0.4645000 
1 1 1    1   16    3 o   14.210   0.1919   14.430   0.3259   14.000   0.2027 0.4285000 0.3837000 
1 1 1    1   16    6 o   18.600   0.3033   18.990   0.5508   18.200   0.2542 0.7882000 0.6067000 
1 1 1    1   16    9 o   22.220   0.3139   22.340   0.4500   22.100   0.4376 0.2389000 0.6277000 
1 1 1    1   16   12 o   6.1850   0.2864   6.2590   0.5154   6.1110   0.2500 0.1472000 0.5728000 
1 1 1    1   16   15 o   21.280   0.3879   20.090   0.6007   22.460   0.4908 -2.376000 0.7758000 
1 1 1    1   16   18 f   4.0390   0.4065   4.9680   0.5042   3.1090   0.6378 1.859000 0.8131000 
1 1 1    1   16   21 o   2.8720   0.5584   3.8760   0.7783   1.8690   0.8009 2.007000 1.117000 
1 1 1    1   16   24 o   1.9200   0.6001   1.7900   0.8772   2.0500   0.8192 -0.2608000 1.200000 
1 1 1    1   17  -22 o   2.0990   0.5978   1.8300   0.7368   2.3670   0.9415 -0.5371000 1.196000 
1 1 1    1   17  -19 f   4.9920   0.3996   5.2070   0.4963   4.7770   0.6264 0.4297000 0.7991000 
1 1 1    1   17  -16 o   4.6870   0.3187   4.7040   0.3361   4.6710   0.5417 0.3385000E-01 0.6374000 
1 1 1    1   17  -13 o   5.6310   0.2463   5.5970   0.3255   5.6650   0.3698 -0.6863000E-01 0.4926000 
1 1 1    1   17  -10 o   17.570   0.2280   17.650   0.2561   17.490   0.3774 0.1585000 0.4561000 
1 1 1    1   17   -7 o   14.940   0.2138   14.930   0.2614   14.950   0.3383 -0.1830000E-01 0.4275000 
1 1 1    1   17   -4 o   20.180   0.2556   20.250   0.3116   20.110   0.4053 0.1422000 0.5112000 
1 1 1    1   17   -1 o   2.6270   0.3222   2.4890   0.4976   2.7640   0.4094 -0.2750000 0.6444000 
1 1 1    1   17    2 o   16.310   0.2094   16.470   0.3531   16.150   0.2252 0.3151000 0.4188000 
1 1 1    1   17    5 o   13.550   0.2690   13.960   0.4545   13.140   0.2877 0.8139000 0.5379000 
1 1 1    1   17    8 f   23.660   0.3756   23.130   0.6759   24.190   0.3280 -1.050000 0.7513000 
1 1 1    1   17   11 f   2.5260   0.6448  ?   ?    2.5260   0.6448      ?      ? 
1 1 1    1   17   14 o   15.200   0.3000  ?   ?    15.200   0.3000      ?      ? 
1 1 1    1   17   17 f   7.3690   0.2814   7.8580   0.3816   6.8790   0.4136 0.9792000 0.5628000 
1 1 1    1   17   20 o   1.9180   0.5573   1.6800   0.7884   2.1570   0.7880 -0.4767000 1.115000 
1 1 1    1   17   23 o   2.4400   0.6435   2.7620   0.9738   2.1180   0.8414 0.6437000 1.287000 
1 1 1    1   18  -23 o   1.6710   0.5340   1.6990   0.7353   1.6430   0.7746 0.5590000E-01 1.068000 
1 1 1    1   18  -20 o   6.6850   0.4173   6.7570   0.4189   6.6140   0.7218 0.1431000 0.8346000 
1 1 1    1   18  -17 f   6.9800   0.2526   6.6660   0.2902   7.2930   0.4135 -0.6262000 0.5052000 
1 1 1    1   18  -14 o   13.400   0.2966   13.380   0.2669   13.420   0.5296 -0.4380000E-01 0.5931000 
1 1 1    1   18  -11 o   2.7900   0.3632   2.7950   0.3420   2.7840   0.6408 0.1096000E-01 0.7263000 
1 1 1    1   18   -8 o   16.560   0.2213   16.350   0.2393   16.770   0.3724 -0.4161000 0.4426000 
1 1 1    1   18   -5 o   7.7610   0.2498   8.0260   0.1670   7.4960   0.4710 0.5302000 0.4997000 
1 1 1    1   18   -2 o   16.520   0.2201   16.420   0.2577   16.630   0.3569 -0.2026000 0.4402000 
1 1 1    1   18    1 o   9.2830   0.1782   9.4760   0.2834   9.0890   0.2161 0.3867000 0.3564000 
1 1 1    1   18    4 o   8.5250   0.1612  ?   ?    8.5250   0.1612      ?      ? 
1 1 1    1   18    7 o   14.850   0.2079   14.670   0.3474   15.040   0.2285 -0.3735000 0.4158000 
1 1 1    1   18   10 o   11.030   0.1961   10.550   0.3281   11.520   0.2150 -0.9710000 0.3922000 
1 1 1    1   18   13 o   3.9800   0.4484  ?   ?    3.9800   0.4484      ?      ? 
1 1 1    1   18   16 o   15.570   0.3121   15.750   0.5290   15.390   0.3314 0.3591000 0.6243000 
1 1 1    1   18   19 o   6.1120   0.3509   6.4100   0.4905   5.8140   0.5018 0.5963000 0.7017000 
1 1 1    1   18   22 o   1.6060   0.5200   1.6140   0.7514   1.5980   0.7191 0.1637000E-01 1.040000 
1 1 1    1   19  -21 o   6.4780   0.3586   6.8230   0.3756   6.1330   0.6110 0.6905000 0.7172000 
1 1 1    1   19  -18 o   11.400   0.2452   11.610   0.2749   11.190   0.4060 0.4227000 0.4903000 
1 1 1    1   19  -15 o   5.7320   0.2714   5.1820   0.3337   6.2820   0.4281 -1.100000 0.5428000 
1 1 1    1   19  -12 o   15.560   0.2207   15.530   0.2470   15.590   0.3659 -0.5804000E-01 0.4414000 
1 1 1    1   19   -9 o   10.620   0.1898   10.570   0.1934   10.670   0.3267 -0.9921000E-01 0.3797000 
1 1 1    1   19   -6 f   17.820   0.2303   17.790   0.2512   17.860   0.3859 -0.6482000E-01 0.4605000 
1 1 1    1   19   -3 o   8.0970   0.1458   8.0970   0.1458  ?   ?       ?      ? 
1 1 1    1   19    0 o   10.550   0.2951  ?   ?    10.550   0.2951      ?      ? 
1 1 1    1   19    3 o   4.8990   0.1919   5.0470   0.3421   4.7520   0.1742 0.2945000 0.3839000 
1 1 1    1   19    6 o   6.7940   0.1930   6.7460   0.3417   6.8420   0.1796 -0.9550000E-01 0.3860000 
1 1 1    1   19    9 o   16.740   0.2357   16.390   0.3735   17.090   0.2876 -0.6927000 0.4714000 
1 1 1    1   19   12 o   10.630   0.2554   10.690   0.4468   10.570   0.2478 0.1260000 0.5109000 
1 1 1    1   19   15 o   21.130   0.2899   20.680   0.4413   21.570   0.3760 -0.8863000 0.5797000 
1 1 1    1   19   18 o   3.0400   0.5646   3.2720   0.8078   2.8080   0.7890 0.4642000 1.129000 
1 1 1    1   19   21 o   2.9350   0.7504   3.3440   1.1640   2.5270   0.9481 0.8171000 1.501000 
1 1 1    1   20  -22 o   3.0180   0.6249   3.0490   0.7590   2.9860   0.9930 0.6328000E-01 1.250000 
1 1 1    1   20  -19 o   6.2030   0.3976   6.5640   0.5225   5.8420   0.5996 0.7217000 0.7953000 
1 1 1    1   20  -16 o   3.0070   0.5022   2.9000   0.5901   3.1140   0.8127 -0.2134000 1.004000 
1 1 1    1   20  -13 o   10.710   0.2356   10.960   0.3109   10.470   0.3540 0.4882000 0.4712000 
1 1 1    1   20  -10 o   7.4880   0.2728   7.5340   0.1924   7.4430   0.5107 0.9053000E-01 0.5457000 
1 1 1    1   20   -7 o   28.440   0.3859   28.770   0.5451   28.100   0.5463 0.6629000 0.7717000 
1 1 1    1   20   -4 o   22.150   0.2697   22.240   0.3021   22.050   0.4469 0.1863000 0.5395000 
1 1 1    1   20   -1 o   3.9490   0.3555   4.2640   0.5642   3.6340   0.4326 0.6302000 0.7109000 
1 1 1    1   20    2 f   4.7030   0.2811   4.9290   0.5418   4.4760   0.1501 0.4530000 0.5622000 
1 1 1    1   20    5 o   8.6710   0.1926   8.8230   0.3137   8.5190   0.2236 0.3040000 0.3853000 
1 1 1    1   20    8 o   6.2610   0.2527   5.8510   0.4635   6.6710   0.2013 -0.8194000 0.5053000 
1 1 1    1   20   11 o   7.6620   0.3128  ?   ?    7.6620   0.3128      ?      ? 
1 1 1    1   20   14 o   6.8090   0.3227   6.6210   0.5771   6.9970   0.2892 -0.3754000 0.6455000 
1 1 1    1   20   17 f   3.6800   0.5198   5.0010   0.5686   2.3580   0.8703 2.643000 1.040000 
1 1 1    1   20   20 o   2.0020   0.6110   2.4360   0.9973   1.5680   0.7060 0.8681000 1.222000 
1 1 1    1   20   23 o   1.4340   0.4831   1.4290   0.6951   1.4390   0.6712 -0.1018000E-01 0.9663000 
1 1 1    1   21  -23 o   1.4360   0.4890   1.3670   0.6472   1.5050   0.7333 -0.1382000 0.9780000 
1 1 1    1   21  -20 o   1.9950   0.5473   2.3460   0.7788   1.6450   0.7690 0.7012000 1.095000 
1 1 1    1   21  -17 o   3.8360   0.5560   3.6180   0.5431   4.0530   0.9704 -0.4347000 1.112000 
1 1 1    1   21  -14 o   10.040   0.2801   10.630   0.2398   9.4520   0.5063 1.183000 0.5602000 
1 1 1    1   21  -11 o   1.5920   0.4464   1.5920   0.5523   1.5920   0.7015 -0.3506000E-03 0.8928000 
1 1 1    1   21   -8 o   22.760   0.2778   22.630   0.3103   22.900   0.4609 -0.2681000 0.5557000 
1 1 1    1   21   -5 o   7.4190   0.1792   7.5320   0.1573   7.3050   0.3221 0.2272000 0.3584000 
1 1 1    1   21   -2 o   5.6430   0.2907   5.4640   0.3531   5.8220   0.4620 -0.3577000 0.5815000 
1 1 1    1   21    1 o   12.000   0.2781   12.300   0.4537   11.710   0.3217 0.5906000 0.5562000 
1 1 1    1   21    4 o   7.9830   0.1818   8.1700   0.3242   7.7960   0.1647 0.3737000 0.3636000 
1 1 1    1   21    7 o   14.770   0.2117   15.060   0.3573   14.470   0.2270 0.5917000 0.4233000 
1 1 1    1   21   10 o   14.150   0.2628  ?   ?    14.150   0.2628      ?      ? 
1 1 1    1   21   13 o   13.920   0.2516   13.360   0.3664   14.480   0.3449 -1.114000 0.5031000 
1 1 1    1   21   16 o   5.5550   0.3129   5.6630   0.4759   5.4480   0.4064 0.2160000 0.6258000 
1 1 1    1   21   19 o   2.9380   0.6038   2.8050   0.8976   3.0700   0.8078 -0.2648000 1.208000 
1 1 1    1   21   22 o   2.6420   0.6495   2.3840   0.9334   2.9000   0.9034 -0.5159000 1.299000 
1 1 1    1   22  -21 o   3.7100   0.6215   4.6580   0.5232   2.7630   1.1280 1.895000 1.243000 
1 1 1    1   22  -18 o   2.8620   0.5799   2.0050   0.7582   3.7180   0.8777 -1.713000 1.160000 
1 1 1    1   22  -15 o   1.9330   0.5169   1.9310   0.6566   1.9360   0.7986 -0.5373000E-02 1.034000 
1 1 1    1   22  -12 o   1.5410   0.4293   1.7050   0.5681   1.3780   0.6439 0.3277000 0.8587000 
1 1 1    1   22   -9 o   9.2320   0.2084   9.1200   0.1929   9.3430   0.3694 -0.2231000 0.4168000 
1 1 1    1   22   -6 o   10.180   0.2596   10.380   0.1818   9.9820   0.4864 0.3973000 0.5193000 
1 1 1    1   22   -3 o   12.950   0.1988   12.970   0.2157   12.930   0.3340 0.3626000E-01 0.3976000 
1 1 1    1   22    0 o   11.020   0.2243   11.020   0.3146   11.030   0.3198 -0.1588000E-01 0.4486000 
1 1 1    1   22    3 f   8.8850   0.1789   9.0170   0.3169   8.7530   0.1661 0.2641000 0.3578000 
1 1 1    1   22    6 f   14.940   0.2138   14.880   0.3599   15.000   0.2308 -0.1216000 0.4275000 
1 1 1    1   22    9 o   20.260   0.2586   20.200   0.4267   20.320   0.2921 -0.1274000 0.5172000 
1 1 1    1   22   12 o   7.4830   0.2676   6.7080   0.4368   8.2580   0.3095 -1.551000 0.5353000 
1 1 1    1   22   15 o   8.4120   0.2467   8.5340   0.3981   8.2890   0.2913 0.2451000 0.4934000 
1 1 1    1   22   18 o   11.550   0.2881   11.700   0.4113   11.400   0.4035 0.2972000 0.5761000 
1 1 1    1   22   21 o   2.6700   0.6369   2.5130   0.9181   2.8280   0.8829 -0.3153000 1.274000 
1 1 1    1   23  -22 o   1.8290   0.5717   1.6830   0.7379   1.9740   0.8736 -0.2906000 1.143000 
1 1 1    1   23  -19 o   2.9540   0.6217   2.1100   0.8602   3.7970   0.8978 -1.687000 1.243000 
1 1 1    1   23  -16 o   10.090   0.2538   10.150   0.2748   10.030   0.4267 0.1205000 0.5075000 
1 1 1    1   23  -13 o   4.0430   0.5372   3.6330   0.5190   4.4520   0.9408 -0.8190000 1.074000 
1 1 1    1   23  -10 o   2.5300   0.5346   2.6970   0.3956   2.3630   0.9933 0.3337000 1.069000 
1 1 1    1   23   -7 o   16.530   0.2577   16.600   0.3514   16.460   0.3770 0.1423000 0.5154000 
1 1 1    1   23   -4 o   28.180   0.3308   28.650   0.3788   27.710   0.5425 0.9346000 0.6616000 
1 1 1    1   23   -1 f   21.640   0.3162   21.660   0.4489   21.610   0.4456 0.4593000E-01 0.6325000 
1 1 1    1   23    2 o   11.600   0.1862   11.770   0.3229   11.420   0.1855 0.3509000 0.3724000 
1 1 1    1   23    5 f   10.230   0.2035   10.010   0.3300   10.460   0.2381 -0.4578000 0.4069000 
1 1 1    1   23    8 o   16.740   0.2283   16.720   0.3796   16.760   0.2537 -0.3518000E-01 0.4565000 
1 1 1    1   23   11 o   6.4630   0.3369   6.3550   0.5972   6.5710   0.3119 -0.2158000 0.6738000 
1 1 1    1   23   14 o   11.140   0.2424   10.700   0.3858   11.570   0.2935 -0.8698000 0.4847000 
1 1 1    1   23   17 o   3.1350   0.6113   3.3820   0.8812   2.8880   0.8476 0.4931000 1.223000 
1 1 1    1   23   20 o   1.4580   0.4949   1.4270   0.7138   1.4890   0.6858 -0.6219000E-01 0.9898000 
1 1 1    1   24  -20 o   1.9460   0.6139   1.7980   0.7527   2.0930   0.9701 -0.2951000 1.228000 
1 1 1    1   24  -17 o   8.1660   0.3094   7.7710   0.3619   8.5620   0.5019 -0.7909000 0.6188000 
1 1 1    1   24  -14 o   9.4280   0.2498   9.5660   0.2808   9.2910   0.4132 0.2755000 0.4996000 
1 1 1    1   24  -11 o   6.0490   0.2804   5.8650   0.2388   6.2340   0.5073 -0.3697000 0.5607000 
1 1 1    1   24   -8 o   9.8310   0.2008   9.8150   0.1941   9.8480   0.3516 -0.3358000E-01 0.4016000 
1 1 1    1   24   -5 o   9.0910   0.1909   8.7190   0.1667   9.4640   0.3434 -0.7450000 0.3817000 
1 1 1    1   24   -2 o   19.730   0.2972   19.760   0.4228   19.700   0.4178 0.6008000E-01 0.5945000 
1 1 1    1   24    1 o   6.5500   0.2420   6.7220   0.3372   6.3780   0.3473 0.3441000 0.4841000 
1 1 1    1   24    4 o   6.4370   0.2008   6.6650   0.3597   6.2090   0.1788 0.4556000 0.4017000 
1 1 1    1   24    7 o   16.600   0.2289   16.460   0.3814   16.740   0.2530 -0.2819000 0.4577000 
1 1 1    1   24   10 o   7.2920   0.2901   7.6210   0.5285   6.9630   0.2392 0.6573000 0.5801000 
1 1 1    1   24   13 o   8.0370   0.2518   8.1570   0.4228   7.9160   0.2735 0.2402000 0.5036000 
1 1 1    1   24   16 o   8.3590   0.2702   8.5940   0.4422   8.1250   0.3105 0.4688000 0.5403000 
1 1 1    1   24   19 f   3.3110   0.5625   2.3050   0.8983   4.3170   0.6772 -2.012000 1.125000 
1 1 1    1   25  -21 o   1.2010   0.4238   1.2810   0.6271   1.1210   0.5703 0.1599000 0.8476000 
1 1 1    1   25  -18 o   4.6700   0.4416   4.0800   0.5430   5.2590   0.6965 -1.178000 0.8832000 
1 1 1    1   25  -15 o   4.0060   0.5182   4.7670   0.3936   3.2440   0.9587 1.524000 1.036000 
1 1 1    1   25  -12 o   10.600   0.2354   10.570   0.2314   10.630   0.4100 -0.5977000E-01 0.4708000 
1 1 1    1   25   -9 o   11.180   0.2147   11.180   0.2147  ?   ?       ?      ? 
1 1 1    1   25   -6 o   12.820   0.2031   13.120   0.2114   12.530   0.3468 0.5863000 0.4062000 
1 1 1    1   25   -3 o   22.690   0.3300   22.550   0.4661   22.830   0.4672 -0.2781000 0.6599000 
1 1 1    1   25    0 o   1.4870   0.4442   1.3970   0.6044   1.5780   0.6512 -0.1804000 0.8885000 
1 1 1    1   25    3 o   1.9220   0.4102   2.2370   0.7089   1.6080   0.4130 0.6296000 0.8204000 
1 1 1    1   25    6 o   12.360   0.2130  ?   ?    12.360   0.2130      ?      ? 
1 1 1    1   25    9 o   7.4430   0.2988   7.9670   0.5413   6.9190   0.2532 1.048000 0.5976000 
1 1 1    1   25   12 o   4.7130   0.3887  ?   ?    4.7130   0.3887      ?      ? 
1 1 1    1   25   15 o   6.6940   0.3276   6.3820   0.5606   7.0060   0.3391 -0.6240000 0.6552000 
1 1 1    1   25   18 o   2.0800   0.6122   2.5340   1.0050   1.6250   0.6994 0.9090000 1.224000 
1 1 1    1   25   21 o   1.1650   0.4113   1.2190   0.6082   1.1110   0.5538 0.1075000 0.8226000 
1 1 1    1   26  -19 o   1.9800   0.6023   2.0500   0.8492   1.9100   0.8544 0.1397000 1.205000 
1 1 1    1   26  -16 o   3.6880   0.5450   4.3120   0.5056   3.0650   0.9657 1.247000 1.090000 
1 1 1    1   26  -13 o   6.3730   0.3239   6.3970   0.3720   6.3490   0.5303 0.4852000E-01 0.6478000 
1 1 1    1   26  -10 o   5.8580   0.2748   5.5360   0.2524   6.1790   0.4882 -0.6437000 0.5496000 
1 1 1    1   26   -7 o   6.6860   0.2441   6.9230   0.2081   6.4490   0.4417 0.4737000 0.4883000 
1 1 1    1   26   -4 o   15.400   0.2178   15.260   0.2260   15.540   0.3725 -0.2768000 0.4357000 
1 1 1    1   26   -1 o   3.9100   0.3807   4.2310   0.4964   3.5880   0.5773 0.6431000 0.7614000 
1 1 1    1   26    2 o   7.7420   0.1934   7.7770   0.3487   7.7070   0.1671 0.7034000E-01 0.3867000 
1 1 1    1   26    5 o   7.0050   0.2847   6.8170   0.3904   7.1940   0.4144 -0.3778000 0.5693000 
1 1 1    1   26    8 f   11.240   0.2792   11.190   0.5130   11.280   0.2203 -0.9540000E-01 0.5583000 
1 1 1    1   26   11 o   9.8320   0.2611   9.4280   0.4284   10.240   0.2985 -0.8090000 0.5221000 
1 1 1    1   26   14 o   6.8010   0.2951   6.7270   0.4943   6.8750   0.3226 -0.1487000 0.5903000 
1 1 1    1   26   17 o   3.7440   0.5498   3.4120   0.9503   4.0760   0.5532 -0.6636000 1.100000 
1 1 1    1   26   20 o   1.8970   0.5768   2.0420   0.8769   1.7520   0.7494 0.2901000 1.154000 
1 1 1    1   27  -17 o   2.2370   0.6585   2.0280   0.9094   2.4460   0.9525 -0.4182000 1.317000 
1 1 1    1   27  -14 o   1.8200   0.5375   1.6280   0.6517   2.0120   0.8550 -0.3840000 1.075000 
1 1 1    1   27  -11 o   12.680   0.2405   12.710   0.2435   12.640   0.4147 0.6662000E-01 0.4809000 
1 1 1    1   27   -8 f   1.7540   0.4877   1.2380   0.5375   2.2710   0.8138 -1.033000 0.9753000 
1 1 1    1   27   -5 o   5.3590   0.2598   5.2600   0.1894   5.4570   0.4838 -0.1972000 0.5196000 
1 1 1    1   27   -2 o   9.8630   0.2483  10.0000   0.3552   9.7260   0.3469 0.2734000 0.4965000 
1 1 1    1   27    1 o   20.910   0.3176   20.890   0.4493   20.930   0.4490 -0.3704000E-01 0.6352000 
1 1 1    1   27    4 o   21.290   0.2727   21.100   0.4535   21.480   0.3029 -0.3769000 0.5453000 
1 1 1    1   27    7 o   15.170   0.3032   15.340   0.5406   15.000   0.2745 0.3346000 0.6063000 
1 1 1    1   27   10 o   12.090   0.2272   12.320   0.3849   11.850   0.2415 0.4753000 0.4544000 
1 1 1    1   27   13 o   2.9090   0.5522   3.3140   0.8643   2.5050   0.6874 0.8096000 1.104000 
1 1 1    1   27   16 o   2.5400   0.6134   3.0170   0.9149   2.0620   0.8173 0.9547000 1.227000 
1 1 1    1   27   19 o   1.4550   0.4867   1.6190   0.7519   1.2910   0.6182 0.3273000 0.9734000 
1 1 1    1   28  -18 o   1.6280   0.5198   1.6270   0.7013   1.6290   0.7675 -0.1979000E-02 1.040000 
1 1 1    1   28  -15 o   4.8650   0.4335   4.9340   0.4338   4.7960   0.7507 0.1388000 0.8670000 
1 1 1    1   28  -12 o   4.3360   0.4977   4.3590   0.5206   4.3130   0.8485 0.4524000E-01 0.9954000 
1 1 1    1   28   -9 o   7.3260   0.2456   7.3260   0.2456  ?   ?       ?      ? 
1 1 1    1   28   -6 o   7.5710   0.2273   7.7150   0.1980   7.4280   0.4092 0.2864000 0.4546000 
1 1 1    1   28   -3 o   6.4060   0.3829   6.2770   0.6356   6.5350   0.4272 -0.2579000 0.7658000 
1 1 1    1   28    0 o   7.2100   0.2954   6.5280   0.4383   7.8910   0.3961 -1.363000 0.5907000 
1 1 1    1   28    3 o   11.780   0.2719   11.810   0.5029   11.750   0.2070 0.5684000E-01 0.5438000 
1 1 1    1   28    6 o   5.8500   0.2836   5.7670   0.5012   5.9320   0.2655 -0.1652000 0.5672000 
1 1 1    1   28    9 o   4.3610   0.3798   4.0450   0.6881   4.6770   0.3218 -0.6325000 0.7596000 
1 1 1    1   28   12 o   4.2670   0.4863   4.0240   0.8837   4.5100   0.4060 -0.4858000 0.9725000 
1 1 1    1   28   15 o   2.1180   0.5173   1.5440   0.7296   2.6920   0.7335 -1.148000 1.035000 
1 1 1    1   28   18 o   2.2800   0.6021   2.3340   0.8991   2.2270   0.8011 0.1077000 1.204000 
1 1 1    1   29  -16 o   3.5990   0.5372   3.8000   0.5353   3.3980   0.9316 0.4016000 1.074000 
1 1 1    1   29  -13 o   3.9940   0.5690   4.4590   0.5554   3.5290   0.9932 0.9293000 1.138000 
1 1 1    1   29  -10 o   13.590   0.2424   13.770   0.2477   13.420   0.4167 0.3529000 0.4848000 
1 1 1    1   29   -7 f   3.5150   0.4564   4.0400   0.2734   2.9890   0.8709 1.051000 0.9128000 
1 1 1    1   29   -4 o   5.0820   0.4432   5.2060   0.7095   4.9590   0.5312 0.2470000 0.8863000 
1 1 1    1   29   -1 o   19.190   0.4403   19.190   0.4403  ?   ?       ?      ? 
1 1 1    1   29    2 o   14.390   0.2353   14.650   0.3838   14.120   0.2722 0.5332000 0.4705000 
1 1 1    1   29    5 o   7.4780   0.3529   7.4990   0.6419   7.4580   0.2935 0.4117000E-01 0.7058000 
1 1 1    1   29    8 o   9.5800   0.2416   10.040   0.4180   9.1160   0.2426 0.9273000 0.4833000 
1 1 1    1   29   11 o   11.140   0.2599   11.300   0.4123   10.980   0.3165 0.3194000 0.5198000 
1 1 1    1   29   14 o   4.3490   0.5054   3.8960   0.9114   4.8020   0.4371 -0.9057000 1.011000 
1 1 1    1   29   17 o   1.7640   0.5322   1.4500   0.7188   2.0780   0.7852 -0.6285000 1.064000 
1 1 1    1   30  -17 o   1.6810   0.5198   1.7630   0.7131   1.5990   0.7566 0.1641000 1.040000 
1 1 1    1   30  -14 o   3.7010   0.5998   3.7010   0.5998  ?   ?       ?      ? 
1 1 1    1   30  -11 o   1.5330   0.4678   1.5960   0.6138   1.4690   0.7061 0.1273000 0.9356000 
1 1 1    1   30   -8 o   2.0870   0.5313   2.2090   0.6440   1.9650   0.8452 0.2436000 1.063000 
1 1 1    1   30   -5 o   3.3920   0.4568   3.4780   0.2837   3.3060   0.8684 0.1721000 0.9136000 
1 1 1    1   30   -2 o   8.5250   0.3609   8.5600   0.5942   8.4900   0.4098 0.6959000E-01 0.7218000 
1 1 1    1   30    1 o   11.360   0.3382   11.630   0.5533   11.100   0.3890 0.5235000 0.6764000 
1 1 1    1   30    4 o   8.5220   0.3768   8.5370   0.6072   8.5060   0.4464 0.3053000E-01 0.7537000 
1 1 1    1   30    7 o   7.2810   0.2630   7.2830   0.4601   7.2790   0.2551 0.3891000E-02 0.5261000 
1 1 1    1   30   10 o   9.3840   0.2575   9.1520   0.4432   9.6170   0.2623 -0.4645000 0.5150000 
1 1 1    1   30   13 o   8.9790   0.2966   8.7260   0.5174   9.2320   0.2901 -0.5060000 0.5932000 
1 1 1    1   30   16 o   1.4770   0.5046   1.5210   0.7462   1.4330   0.6795 0.8791000E-01 1.009000 
1 1 1    1   31  -15 o   1.8020   0.5301   1.8010   0.6918   1.8030   0.8033 -0.1459000E-02 1.060000 
1 1 1    1   31  -12 o   1.9200   0.5719   1.6410   0.6449   2.1980   0.9447 -0.5572000 1.144000 
1 1 1    1   31   -9 o   8.1800   0.2692   8.5270   0.2340   7.8330   0.4849 0.6936000 0.5384000 
1 1 1    1   31   -6 o   4.6280   0.3985   4.4930   0.3556   4.7620   0.7133 -0.2687000 0.7970000 
1 1 1    1   31   -3 o   12.160   0.2850   12.280   0.3963   12.040   0.4096 0.2409000 0.5700000 
1 1 1    1   31    0 o   4.7990   0.4208   4.6440   0.5834   4.9530   0.6066 -0.3098000 0.8416000 
1 1 1    1   31    3 o   6.3230   0.2742   6.5800   0.5000   6.0650   0.2252 0.5147000 0.5483000 
1 1 1    1   31    6 o   4.8210   0.3650   4.7480   0.6650   4.8940   0.3013 -0.1458000 0.7300000 
1 1 1    1   31    9 o   7.2480   0.2868   7.3920   0.4944   7.1040   0.2907 0.2884000 0.5736000 
1 1 1    1   31   12 o   4.2880   0.4927   3.7100   0.8978   4.8670   0.4060 -1.157000 0.9853000 
1 1 1    1   31   15 o   1.4230   0.4820   1.3710   0.6726   1.4750   0.6906 -0.1041000 0.9641000 
1 1 1    1   32  -16 o   1.4450   0.4899   1.6380   0.7460   1.2530   0.6352 0.3858000 0.9798000 
1 1 1    1   32  -13 o   2.2700   0.6086   2.0840   0.7091   2.4570   0.9893 -0.3725000 1.217000 
1 1 1    1   32  -10 f   7.1570   0.3046   7.0550   0.2665   7.2580   0.5478 -0.2030000 0.6092000 
1 1 1    1   32   -7 o   2.7830   0.5060   3.2510   0.4241   2.3150   0.9188 0.9359000 1.012000 
1 1 1    1   32   -4 o   7.8390   0.3206   7.5540   0.4599   8.1240   0.4467 -0.5700000 0.6412000 
1 1 1    1   32   -1 o   1.9060   0.5694   1.7730   0.7721   2.0390   0.8372 -0.2653000 1.139000 
1 1 1    1   32    2 o   11.320   0.2923   11.090   0.3984   11.550   0.4278 -0.4597000 0.5846000 
1 1 1    1   32    5 o   11.100   0.2591   10.750   0.4209   11.450   0.3022 -0.7025000 0.5181000 
1 1 1    1   32    8 o   4.0230   0.4508   3.9090   0.8095   4.1380   0.3970 -0.2290000 0.9016000 
1 1 1    1   32   11 o   3.6860   0.5573   2.9390   0.9628   4.4320   0.5614 -1.493000 1.115000 
1 1 1    1   32   14 o   2.9600   0.6165   2.2700   0.9321   3.6500   0.8073 -1.380000 1.233000 
1 1 1    1   33  -14 o   1.9420   0.5729   2.1140   0.7903   1.7700   0.8297 0.3449000 1.146000 
1 1 1    1   33  -11 o   2.2160   0.5525   2.4610   0.6537   1.9700   0.8910 0.4908000 1.105000 
1 1 1    1   33   -8 o   5.2950   0.3989   5.5880   0.3586   5.0020   0.7127 0.5853000 0.7978000 
1 1 1    1   33   -5 o   8.1140   0.2489   7.9350   0.1715   8.2940   0.4673 -0.3588000 0.4977000 
1 1 1    1   33   -2 o   13.730   0.2964   13.780   0.4195   13.680   0.4188 0.1067000 0.5928000 
1 1 1    1   33    1 o   8.1220   0.3281   8.2380   0.4523   8.0060   0.4754 0.2314000 0.6562000 
1 1 1    1   33    4 o   7.0770   0.2878   7.1250   0.4852   7.0280   0.3096 0.9677000E-01 0.5756000 
1 1 1    1   33    7 o   6.2390   0.3356   5.9010   0.6081   6.5770   0.2841 -0.6760000 0.6712000 
1 1 1    1   33   10 o   1.9010   0.5469   2.2430   0.8765   1.5590   0.6543 0.6845000 1.094000 
1 1 1    1   33   13 o   2.1420   0.5876   1.7380   0.8076   2.5470   0.8537 -0.8094000 1.175000 
1 1 1    1   34  -12 o   2.9380   0.5578   3.2390   0.5018   2.6360   0.9964 0.6030000 1.116000 
1 1 1    1   34   -9 o   2.6910   0.5523   2.6730   0.5387   2.7090   0.9643 -0.3614000E-01 1.105000 
1 1 1    1   34   -6 o   4.5080   0.4897   5.0850   0.3365   3.9300   0.9197 1.155000 0.9793000 
1 1 1    1   34   -3 o   7.3610   0.3609   7.1460   0.5170   7.5760   0.5037 -0.4300000 0.7218000 
1 1 1    1   34    0 o   3.6340   0.8043  ?   ?    3.6340   0.8043      ?      ? 
1 1 1    1   34    3 o   2.3870   0.5160   2.4530   0.9178   2.3200   0.4720 0.1324000 1.032000 
1 1 1    1   34    6 o   8.2930   0.2778   8.2190   0.4961   8.3670   0.2503 -0.1473000 0.5556000 
1 1 1    1   34    9 o   3.0680   0.5386   2.4830   0.9626   3.6530   0.4834 -1.170000 1.077000 
1 1 1    1   34   12 o   1.4980   0.4938   1.9480   0.8374   1.0470   0.5238 0.9006000 0.9877000 
1 1 1    1   35  -10 o   2.5380   0.5615   2.6400   0.5960   2.4370   0.9519 0.2026000 1.123000 
1 1 1    1   35   -7 o   4.3680   0.4432   4.5060   0.3175   4.2300   0.8275 0.2759000 0.8863000 
1 1 1    1   35   -4 o   8.8280   0.3324   8.7480   0.4605   8.9080   0.4796 -0.1592000 0.6649000 
1 1 1    1   35   -1 o   5.4090   0.4598   5.8800   0.5398   4.9380   0.7445 0.9414000 0.9196000 
1 1 1    1   35    2 o   6.3960   0.3869   6.1450   0.5685   6.6470   0.5250 -0.5017000 0.7738000 
1 1 1    1   35    5 f   3.0690   0.5632   3.2460   0.8997   2.8920   0.6778 0.3531000 1.126000 
1 1 1    1   35    8 o   1.5430   0.4907   1.6830   0.7763   1.4030   0.6003 0.2804000 0.9813000 
1 1 1    1   35   11 o   1.8980   0.5941   1.8360   0.8218   1.9600   0.8581 -0.1239000 1.188000 
1 1 1    1   36  -11 o   2.2860   0.4735   2.8750   0.5417   1.6970   0.7768 1.178000 0.9470000 
1 1 1    1   36   -8 o   4.2580   0.4407   4.2580   0.4407  ?   ?       ?      ? 
1 1 1    1   36   -5 o   2.0940   0.6177   1.9940   0.8449   2.1930   0.9012 -0.1998000 1.235000 
1 1 1    1   36   -2 o   10.530   0.3120   10.390   0.4522   10.660   0.4299 -0.2651000 0.6240000 
1 1 1    1   36    1 o   5.9940   0.4002   6.1010   0.5537   5.8870   0.5780 0.2145000 0.8005000 
1 1 1    1   36    4 o   2.3010   0.5351   2.4280   0.8919   2.1750   0.5915 0.2535000 1.070000 
1 1 1    1   36    7 o   3.3020   0.5210   2.7380   0.9592   3.8670   0.4072 -1.129000 1.042000 
1 1 1    1   36   10 o   3.3310   0.5379   2.2660   0.9078   4.3960   0.5774 -2.131000 1.076000 
1 1 1    1   37   -9 o   3.1370   0.5545   3.4210   0.5243   2.8540   0.9772 0.5668000 1.109000 
1 1 1    1   37   -6 o   1.6210   0.7349   1.6210   0.7349  ?   ?       ?      ? 
1 1 1    1   37   -3 o   2.7190   0.6557   2.6260   0.9112   2.8120   0.9431 -0.1861000 1.311000 
1 1 1    1   37    0 o   4.6970   0.4966   4.2410   0.7461   5.1530   0.6555 -0.9118000 0.9932000 
1 1 1    1   37    3 o   8.5040   0.2439   8.8270   0.4473   8.1800   0.1946 0.6467000 0.4878000 
1 1 1    1   37    6 o   3.6710   0.5329   2.9320   1.0100   4.4110   0.3404 -1.478000 1.066000 
1 1 1    1   37    9 o   1.7480   0.5417   1.7920   0.8578   1.7040   0.6618 0.8785000E-01 1.083000 
1 1 1    1   38   -7 o   3.3510   0.4744   4.2740   0.2484   2.4280   0.9156 1.846000 0.9487000 
1 1 1    1   38   -4 o   1.8000   0.7699   1.8000   0.7699  ?   ?       ?      ? 
1 1 1    1   38   -1 o   1.9650   0.5991   1.7950   0.8117   2.1360   0.8813 -0.3408000 1.198000 
1 1 1    1   38    2 o   2.2890   0.6418   2.7140   1.0030   1.8630   0.8007 0.8509000 1.284000 
1 1 1    1   38    5 o   1.5100   0.4841   1.5480   0.7161   1.4710   0.6515 0.7705000E-01 0.9681000 
1 1 1    1   39   -2 o   2.1630   0.5860   1.7220   0.8077   2.6050   0.8493 -0.8834000 1.172000 
1 1 1    1   39    1 f   1.0700   0.5316   1.0700   0.5316  ?   ?       ?      ? 
1 1 1    1   39    4 o   1.7160   0.4355   1.3900   0.6923   2.0420   0.5285 -0.6513000 0.8710000 
1 1 1    2    1  -26 o   1.9040   0.7445   1.9040   0.7445  ?   ?       ?      ? 
1 1 1    2    1  -23 o   2.1470   0.7937   2.1470   0.7937  ?   ?       ?      ? 
1 1 1    2    1  -20 o   6.1930   0.2685   6.1930   0.2685  ?   ?       ?      ? 
1 1 1    2    1  -17 o   4.5620   0.5229   7.0210   0.2529   2.1030   1.0150 4.919000 1.046000 
1 1 1    2    1  -14 o   4.8150   0.4765   5.9560   0.2421   3.6740   0.9218 2.282000 0.9531000 
1 1 1    2    1  -11 o   3.8460   0.1968   3.6340   0.2439   4.0580   0.3089 -0.4246000 0.3936000 
1 1 1    2    1   -8 o   11.740   0.1619   11.820   0.2056   11.650   0.2502 0.1726000 0.3239000 
1 1 1    2    1   -5 o   28.070   0.2925   28.460   0.4201   27.680   0.4071 0.7834000 0.5849000 
1 1 1    2    1   -2 o   23.160   0.3389  ?   ?    23.160   0.3389      ?      ? 
1 1 1    2    1    1 f   47.130   0.7289   48.170   0.8627   46.080   1.1750 2.096000 1.458000 
1 1 1    2    1    4 o   27.310   0.2843   27.310   0.4020   27.320   0.4022 -0.9037000E-02 0.5686000 
1 1 1    2    1    7 o   30.540   0.3371   30.200   0.5469   30.880   0.3944 -0.6783000 0.6743000 
1 1 1    2    1   10 o   16.040   0.2068   15.810   0.3180   16.260   0.2645 -0.4511000 0.4137000 
1 1 1    2    1   13 o   6.7980   0.2517   6.7980   0.4588   6.7980   0.2072 0.6580000E-03 0.5034000 
1 1 1    2    1   16 o   9.5480   0.7043   4.5390   1.3830   14.560   0.2668 -10.02000 1.409000 
1 1 1    2    1   19 f   9.0790   0.6901   2.9360   1.3480   15.220   0.2946 -12.29000 1.380000 
1 1 1    2    1   22 o   6.0650   0.3475  ?   ?    6.0650   0.3475      ?      ? 
1 1 1    2    1   25 o   1.9830   0.7350  ?   ?    1.9830   0.7350      ?      ? 
1 1 1    2    2  -27 o   1.2990   0.6178   1.2990   0.6178  ?   ?       ?      ? 
1 1 1    2    2  -24 o   1.6150   0.6801   1.6150   0.6801  ?   ?       ?      ? 
1 1 1    2    2  -21 f   1.4520   0.5880   1.4520   0.5880  ?   ?       ?      ? 
1 1 1    2    2  -18 o   9.8540   0.7270   16.220   0.5141   3.4830   1.3600 12.74000 1.454000 
1 1 1    2    2  -15 o   5.7360   0.5124   8.4130   0.2251   3.0600   0.9998 5.353000 1.025000 
1 1 1    2    2  -12 o   11.680   0.2783   13.170   0.2920   10.180   0.4738 2.990000 0.5565000 
1 1 1    2    2   -9 o   24.320   0.2598   24.540   0.3709   24.090   0.3639 0.4492000 0.5196000 
1 1 1    2    2   -6 o   30.990   0.4874   30.700   0.5540   31.280   0.8021 -0.5835000 0.9748000 
1 1 1    2    2   -3 o   22.370   0.2334   22.280   0.3289   22.450   0.3312 -0.1676000 0.4667000 
1 1 1    2    2    0 o   35.430   0.6324   35.430   0.6324  ?   ?       ?      ? 
1 1 1    2    2    3 o   12.490   0.1376   12.770   0.1985   12.200   0.1906 0.5629000 0.2752000 
1 1 1    2    2    6 o   20.300   0.3261   20.220   0.3755   20.370   0.5332 -0.1532000 0.6522000 
1 1 1    2    2    9 o   46.700   0.4846   46.440   0.6813   46.950   0.6893 -0.5135000 0.9692000 
1 1 1    2    2   12 o   3.3530   0.3577   3.0070   0.5932   3.6980   0.4000 -0.6910000 0.7154000 
1 1 1    2    2   15 o   9.6110   0.2554   9.1970   0.4572   10.020   0.2278 -0.8276000 0.5108000 
1 1 1    2    2   18 o   7.9490   0.7771   4.2330   1.5210   11.660   0.3167 -7.431000 1.554000 
1 1 1    2    2   21 o   2.9570   0.7390   3.0030   1.3450   2.9120   0.6121 0.9195000E-01 1.478000 
1 1 1    2    2   24 o   4.0760   0.7259   2.8880   1.3730   5.2650   0.4709 -2.377000 1.452000 
1 1 1    2    2   27 o   1.2310   0.5998  ?   ?    1.2310   0.5998      ?      ? 
1 1 1    2    3  -25 o   2.0850   0.7441   2.0850   0.7441  ?   ?       ?      ? 
1 1 1    2    3  -22 o   3.5330   0.4661   3.5330   0.4661  ?   ?       ?      ? 
1 1 1    2    3  -19 o   7.9610   0.6604   13.040   0.2482   2.8780   1.2970 10.17000 1.321000 
1 1 1    2    3  -16 o   5.5130   0.5195   8.6480   0.2415   2.3770   1.0110 6.271000 1.039000 
1 1 1    2    3  -13 o   10.180   0.1759   10.320   0.2195   10.050   0.2751 0.2753000 0.3519000 
1 1 1    2    3  -10 o   18.920   0.2122   19.090   0.3016   18.750   0.2986 0.3417000 0.4244000 
1 1 1    2    3   -7 f   23.780   0.2527   23.890   0.3589   23.670   0.3558 0.2228000 0.5053000 
1 1 1    2    3   -4 o   36.990   0.3822   36.950   0.5403   37.030   0.5407 -0.7381000E-01 0.7644000 
1 1 1    2    3   -1 o   18.800   0.2202   18.550   0.3373   19.050   0.2830 -0.5078000 0.4403000 
1 1 1    2    3    2 o   51.950   0.5352   51.980   0.7572   51.920   0.7566 0.6435000E-01 1.070000 
1 1 1    2    3    5 o   36.160   0.4186   36.180   0.6489   36.140   0.5291 0.3502000E-01 0.8373000 
1 1 1    2    3    8 o   29.030   0.3054   28.990   0.4311   29.070   0.4328 -0.7677000E-01 0.6108000 
1 1 1    2    3   11 f   8.2840   0.1491   8.4140   0.2367   8.1550   0.1815 0.2582000 0.2982000 
1 1 1    2    3   14 o   10.140   0.2441   9.6380   0.4321   10.640   0.2272 -1.006000 0.4882000 
1 1 1    2    3   17 o   3.6140   0.5085   2.5690   0.9712   4.6580   0.3017 -2.088000 1.017000 
1 1 1    2    3   20 o   7.1430   0.6693   2.8590   1.3090   11.430   0.2822 -8.568000 1.339000 
1 1 1    2    3   23 o   8.2310   0.4447  ?   ?    8.2310   0.4447      ?      ? 
1 1 1    2    3   26 o   1.6560   0.5729   1.7300   0.8919   1.5820   0.7194 0.1478000 1.146000 
1 1 1    2    4  -26 o   3.7600   0.6547   3.7600   0.6547  ?   ?       ?      ? 
1 1 1    2    4  -23 o   1.5370   0.6927   1.5370   0.6927  ?   ?       ?      ? 
1 1 1    2    4  -20 f   5.6090   0.3570   6.2630   0.2953   4.9540   0.6501 1.308000 0.7141000 
1 1 1    2    4  -17 o   1.6270   0.4671   1.8240   0.6840   1.4310   0.6363 0.3934000 0.9342000 
1 1 1    2    4  -14 o   6.0820   0.1896   6.3710   0.2355   5.7930   0.2972 0.5779000 0.3792000 
1 1 1    2    4  -11 o   17.820   0.2514   17.830   0.3578   17.810   0.3534 0.2160000E-01 0.5029000 
1 1 1    2    4   -8 o   13.460   0.1598   13.410   0.2263   13.520   0.2255 -0.1049000 0.3195000 
1 1 1    2    4   -5 o   8.2860   0.1525   8.2810   0.1615   8.2910   0.2587 -0.9922000E-02 0.3050000 
1 1 1    2    4   -2 o   19.730   0.2081   19.670   0.2936   19.790   0.2951 -0.1197000 0.4163000 
1 1 1    2    4    1 o   15.400   0.1653   15.400   0.2335   15.410   0.2341 -0.4868000E-02 0.3306000 
1 1 1    2    4    4 o   35.860   0.3719   35.900   0.5266   35.830   0.5253 0.7280000E-01 0.7438000 
1 1 1    2    4    7 o   50.860   0.5252   50.860   0.7426   50.860   0.7430 0.2293000E-02 1.050000 
1 1 1    2    4   10 o   17.850   0.2154   17.750   0.3493   17.960   0.2521 -0.2119000 0.4307000 
1 1 1    2    4   13 o   7.4040   0.1665   7.3640   0.2561   7.4440   0.2129 -0.7987000E-01 0.3330000 
1 1 1    2    4   16 o   4.6390   0.4130   4.1550   0.7778   5.1240   0.2778 -0.9695000 0.8260000 
1 1 1    2    4   19 o   3.1920   0.6153   2.9580   1.1430   3.4260   0.4568 -0.4679000 1.231000 
1 1 1    2    4   22 o   4.4200   0.8528   4.1430   1.6480   4.6970   0.4379 -0.5545000 1.706000 
1 1 1    2    4   25 o   2.3230   0.6937   2.2270   1.1290   2.4200   0.8058 -0.1927000 1.387000 
1 1 1    2    5  -27 o   1.2380   0.6147   1.2380   0.6147  ?   ?       ?      ? 
1 1 1    2    5  -24 o   2.9870   0.7234   3.4080   0.7466   2.5670   1.2390 0.8408000 1.447000 
1 1 1    2    5  -21 o   5.0250   0.3853   5.3070   0.3459   4.7440   0.6886 0.5626000 0.7706000 
1 1 1    2    5  -18 o   26.750   0.4300   26.750   0.4300  ?   ?       ?      ? 
1 1 1    2    5  -15 o   3.7130   0.2895   4.0370   0.3202   3.3890   0.4824 0.6484000 0.5790000 
1 1 1    2    5  -12 o   9.1680   0.1638   8.9520   0.2087   9.3850   0.2526 -0.4337000 0.3276000 
1 1 1    2    5   -9 o   32.290   0.3403   31.790   0.4740   32.790   0.4885 -0.9937000 0.6806000 
1 1 1    2    5   -6 o   42.470   0.4924   42.290   0.6189   42.650   0.7660 -0.3524000 0.9848000 
1 1 1    2    5   -3 f   38.320   0.3962   38.450   0.5624   38.180   0.5583 0.2741000 0.7925000 
1 1 1    2    5    0 o   10.240   0.1350   10.130   0.1649   10.360   0.2138 -0.2332000 0.2700000 
1 1 1    2    5    3 o   52.320   0.5405   52.510   0.7674   52.130   0.7613 0.3782000 1.081000 
1 1 1    2    5    6 o   27.860   0.4133   27.090   0.7086   28.640   0.4258 -1.555000 0.8266000 
1 1 1    2    5    9 o   17.030   0.1934   17.090   0.2738   16.960   0.2734 0.1306000 0.3869000 
1 1 1    2    5   12 o   1.3860   0.3705   1.2870   0.5555   1.4860   0.4904 -0.1987000 0.7409000 
1 1 1    2    5   15 o   14.280   0.2082   14.190   0.3211   14.360   0.2651 -0.1756000 0.4164000 
1 1 1    2    5   18 o   8.0190   0.3763   7.2840   0.7034   8.7540   0.2676 -1.470000 0.7526000 
1 1 1    2    5   21 o   3.0630   0.5612   2.1980   1.0100   3.9290   0.4890 -1.731000 1.122000 
1 1 1    2    5   24 o   2.8390   0.6991   2.3380   1.1680   3.3400   0.7680 -1.002000 1.398000 
1 1 1    2    5   27 o   1.4680   0.5118   1.3060   0.6798   1.6310   0.7652 -0.3253000 1.024000 
1 1 1    2    6  -25 o   2.2050   0.6982   2.3250   0.9127   2.0850   1.0570 0.2394000 1.396000 
1 1 1    2    6  -22 o   8.3700   0.2970   8.3700   0.2970  ?   ?       ?      ? 
1 1 1    2    6  -19 o   3.2370   0.4522   3.1640   0.4866   3.3110   0.7622 -0.1476000 0.9043000 
1 1 1    2    6  -16 f   14.170   0.2194   14.460   0.2754   13.880   0.3415 0.5866000 0.4387000 
1 1 1    2    6  -13 o   3.7930   0.2315   3.6550   0.3103   3.9320   0.3438 -0.2767000 0.4631000 
1 1 1    2    6  -10 o   14.500   0.1973   14.380   0.2481   14.620   0.3068 -0.2424000 0.3946000 
1 1 1    2    6   -7 o   37.550   0.3910   37.440   0.5517   37.660   0.5541 -0.2255000 0.7819000 
1 1 1    2    6   -4 o   23.190   0.3409   23.630   0.3536   22.750   0.5830 0.8763000 0.6818000 
1 1 1    2    6   -1 o   7.7820   0.1023   7.8470   0.1447   7.7160   0.1445 0.1317000 0.2045000 
1 1 1    2    6    2 o   21.120   0.2239   21.540   0.3226   20.700   0.3106 0.8410000 0.4478000 
1 1 1    2    6    5 o   43.170   0.7762   43.170   0.7762  ?   ?       ?      ? 
1 1 1    2    6    8 o   48.870   0.5073   48.990   0.7189   48.750   0.7159 0.2388000 1.015000 
1 1 1    2    6   11 o   13.360   0.2302   13.470   0.4083   13.250   0.2126 0.2210000 0.4604000 
1 1 1    2    6   14 o   7.7520   0.1754   7.7250   0.2738   7.7790   0.2194 -0.5428000E-01 0.3509000 
1 1 1    2    6   17 o   6.3670   0.2960   6.1700   0.4884   6.5640   0.3345 -0.3945000 0.5920000 
1 1 1    2    6   20 o   5.0820   0.6032   4.0850   1.1560   6.0790   0.3447 -1.994000 1.206000 
1 1 1    2    6   23 o   2.1270   0.9174  ?   ?    2.1270   0.9174      ?      ? 
1 1 1    2    6   26 o   1.7110   0.5838   1.7200   0.8890   1.7010   0.7569 0.1884000E-01 1.168000 
1 1 1    2    7  -26 o   1.4330   0.5232   1.1690   0.5749   1.6980   0.8742 -0.5292000 1.046000 
1 1 1    2    7  -23 o   5.8210   0.4739   5.8210   0.4739  ?   ?       ?      ? 
1 1 1    2    7  -20 o   6.8110   0.2986   6.8110   0.2986  ?   ?       ?      ? 
1 1 1    2    7  -17 o   4.5400   0.6005   6.6050   0.3675   2.4740   1.1430 4.132000 1.201000 
1 1 1    2    7  -14 o   2.0290   0.3797   1.5980   0.5570   2.4600   0.5163 -0.8612000 0.7595000 
1 1 1    2    7  -11 o   9.2720   0.2485   9.2720   0.2485  ?   ?       ?      ? 
1 1 1    2    7   -8 o   21.960   0.2386   21.940   0.3382   21.970   0.3368 -0.3383000E-01 0.4773000 
1 1 1    2    7   -5 o   18.890   0.2060   19.040   0.2941   18.740   0.2886 0.3057000 0.4121000 
1 1 1    2    7   -2 o   16.680   0.2031   17.000   0.3185   16.360   0.2522 0.6418000 0.4062000 
1 1 1    2    7    1 o   32.260   0.4163   26.670   0.4836   37.860   0.6779 -11.19000 0.8327000 
1 1 1    2    7    4 o   37.390   0.4352   37.180   0.5452   37.610   0.6785 -0.4262000 0.8704000 
1 1 1    2    7    7 o   30.090   0.3169   30.120   0.4482   30.050   0.4482 0.6720000E-01 0.6339000 
1 1 1    2    7   10 o   39.420   0.4417   38.770   0.7160   40.070   0.5173 -1.300000 0.8833000 
1 1 1    2    7   13 o   3.0600   0.2682   3.2450   0.3903   2.8740   0.3681 0.3702000 0.5365000 
1 1 1    2    7   16 o   4.5120   0.2507   4.5260   0.3904   4.4970   0.3147 0.2862000E-01 0.5014000 
1 1 1    2    7   19 o   17.090   0.2548   17.450   0.3988   16.740   0.3174 0.7150000 0.5097000 
1 1 1    2    7   22 o   3.6640   0.6142   2.5140   1.1380   4.8130   0.4614 -2.298000 1.228000 
1 1 1    2    7   25 o   2.3460   0.6523   2.0240   1.0040   2.6680   0.8327 -0.6432000 1.305000 
1 1 1    2    8  -24 o   2.9220   0.6626   3.3060   0.8235   2.5380   1.0380 0.7681000 1.325000 
1 1 1    2    8  -21 o   3.0540   0.5247   3.6150   0.5118   2.4930   0.9162 1.122000 1.049000 
1 1 1    2    8  -18 o   16.640   0.2525   16.930   0.3203   16.350   0.3905 0.5789000 0.5051000 
1 1 1    2    8  -15 o   12.290   0.1988   12.180   0.2553   12.400   0.3048 -0.2217000 0.3976000 
1 1 1    2    8  -12 o   8.7220   0.1709   8.5550   0.2192   8.8900   0.2623 -0.3348000 0.3419000 
1 1 1    2    8   -9 o   2.9830   0.2598   2.6750   0.4263   3.2910   0.2970 -0.6161000 0.5195000 
1 1 1    2    8   -6 o   12.260   0.1715   12.370   0.2160   12.160   0.2665 0.2086000 0.3430000 
1 1 1    2    8   -3 o   45.610   0.5255   46.170   0.6745   45.040   0.8061 1.134000 1.051000 
1 1 1    2    8    0 o   44.310   0.5624   44.500   0.7964   44.110   0.7944 0.3954000 1.125000 
1 1 1    2    8    3 o   17.810   0.2414   17.800   0.3429   17.810   0.3399 -0.6927000E-02 0.4828000 
1 1 1    2    8    6 f   17.030   0.2160   16.470   0.3287   17.590   0.2804 -1.116000 0.4321000 
1 1 1    2    8    9 o   3.8040   0.1955   3.7390   0.3052   3.8690   0.2443 -0.1299000 0.3910000 
1 1 1    2    8   12 o   12.490   0.1894   12.550   0.2943   12.420   0.2386 0.1281000 0.3789000 
1 1 1    2    8   15 o   10.270   0.1903   10.160   0.2917   10.380   0.2445 -0.2123000 0.3806000 
1 1 1    2    8   18 o   10.160   0.2119   10.250   0.3271   10.080   0.2694 0.1756000 0.4238000 
1 1 1    2    8   21 o   3.7430   0.4870   3.8710   0.7839   3.6150   0.5780 0.2559000 0.9739000 
1 1 1    2    8   24 o   7.0690   0.7149   3.6640   1.3770   10.470   0.3833 -6.810000 1.430000 
1 1 1    2    9  -25 o   1.5060   0.5099   1.4190   0.6622   1.5920   0.7755 -0.1726000 1.020000 
1 1 1    2    9  -22 o   4.4150   0.5221   5.0820   0.5034   3.7480   0.9147 1.334000 1.044000 
1 1 1    2    9  -19 o   2.8820   0.4869   2.4050   0.6130   3.3580   0.7566 -0.9527000 0.9737000 
1 1 1    2    9  -16 o   7.1970   0.2335   7.0100   0.3412   7.3840   0.3188 -0.3740000 0.4669000 
1 1 1    2    9  -13 o   6.4200   0.1880   6.4590   0.2444   6.3810   0.2857 0.7733000E-01 0.3760000 
1 1 1    2    9  -10 o   1.5910   0.4681   1.4420   0.4878   1.7410   0.7991 -0.2990000 0.9362000 
1 1 1    2    9   -7 o   21.180   0.2318   20.930   0.3256   21.430   0.3299 -0.4971000 0.4635000 
1 1 1    2    9   -4 o   65.480   0.7582   66.140   0.9672   64.820   1.1680 1.319000 1.516000 
1 1 1    2    9   -1 o   28.100   0.4470   28.250   0.5184   27.960   0.7285 0.2901000 0.8941000 
1 1 1    2    9    2 o   16.610   0.2044   16.870   0.2632   16.340   0.3127 0.5310000 0.4087000 
1 1 1    2    9    8 o   28.580   0.3049   28.380   0.4277   28.780   0.4346 -0.4039000 0.6097000 
1 1 1    2    9   11 o   6.7240   0.2662   6.7240   0.2662  ?   ?       ?      ? 
1 1 1    2    9   14 o   16.160   0.2255   16.230   0.3496   16.100   0.2848 0.1323000 0.4509000 
1 1 1    2    9   17 o   3.4690   0.6201   4.2640   0.4552   2.6750   1.1540 1.590000 1.240000 
1 1 1    2    9   20 o   6.4940   0.2752   6.4500   0.4262   6.5390   0.3483 -0.8932000E-01 0.5504000 
1 1 1    2    9   23 o   2.7000   0.7337   2.2990   0.9449   3.1010   1.1230 -0.8026000 1.467000 
1 1 1    2    9   26 o   1.7040   0.5490   1.4370   0.7367   1.9700   0.8141 -0.5337000 1.098000 
1 1 1    2   10  -26 o   1.3680   0.4773   1.2900   0.6255   1.4470   0.7211 -0.1569000 0.9547000 
1 1 1    2   10  -23 o   2.5920   0.6363   2.2240   0.7759   2.9610   1.0090 -0.7371000 1.273000 
1 1 1    2   10  -20 o   5.4260   0.3033   5.2080   0.3559   5.6430   0.4912 -0.4350000 0.6065000 
1 1 1    2   10  -17 o   14.640   0.2166   14.520   0.2513   14.770   0.3529 -0.2483000 0.4332000 
1 1 1    2   10  -14 o   7.7420   0.1897   7.6370   0.2436   7.8460   0.2909 -0.2087000 0.3794000 
1 1 1    2   10  -11 o   10.730   0.1792   10.830   0.2285   10.620   0.2761 0.2135000 0.3584000 
1 1 1    2   10   -8 o   5.4400   0.1522   5.5600   0.2064   5.3200   0.2237 0.2400000 0.3044000 
1 1 1    2   10   -5 f   15.500   0.1787   15.520   0.2537   15.490   0.2517 0.2342000E-01 0.3574000 
1 1 1    2   10   -2 o   49.080   0.5697   49.490   0.8900   48.660   0.7116 0.8369000 1.139000 
1 1 1    2   10    1 o   38.450   0.4474   38.010   0.5581   38.890   0.6995 -0.8713000 0.8948000 
1 1 1    2   10    4 o   39.780   0.4638   40.120   0.5898   39.450   0.7159 0.6780000 0.9276000 
1 1 1    2   10    7 o   22.360   0.3033   22.400   0.4284   22.330   0.4293 0.7484000E-01 0.6065000 
1 1 1    2   10   10 o   26.690   0.3261   26.580   0.5057   26.800   0.4118 -0.2156000 0.6522000 
1 1 1    2   10   13 o   7.8230   0.1851   8.0500   0.2857   7.5960   0.2355 0.4550000 0.3702000 
1 1 1    2   10   16 o   7.4070   0.2463   7.6440   0.4169   7.1700   0.2624 0.4743000 0.4926000 
1 1 1    2   10   19 f   5.2940   0.2974   5.9160   0.4333   4.6710   0.4076 1.246000 0.5949000 
1 1 1    2   10   22 o   5.9260   0.3488   6.0270   0.5496   5.8250   0.4296 0.2019000 0.6976000 
1 1 1    2   10   25 o   1.9280   0.6163   2.1790   0.9727   1.6770   0.7570 0.5018000 1.233000 
1 1 1    2   11  -24 o   3.3140   0.6539   3.1790   0.8317   3.4490   1.0090 -0.2693000 1.308000 
1 1 1    2   11  -21 o   11.220   0.2405   11.260   0.2749   11.180   0.3946 0.7832000E-01 0.4809000 
1 1 1    2   11  -18 o   9.3900   0.2267   9.4810   0.2968   9.2980   0.3428 0.1832000 0.4535000 
1 1 1    2   11  -15 o   13.060   0.2118   13.120   0.2705   13.010   0.3259 0.1147000 0.4236000 
1 1 1    2   11  -12 o   11.390   0.1916   11.140   0.2402   11.630   0.2986 -0.4938000 0.3832000 
1 1 1    2   11   -9 o   6.8370   0.2155   6.8370   0.2155  ?   ?       ?      ? 
1 1 1    2   11   -6 o   36.730   0.4348   36.240   0.5388   37.220   0.6825 -0.9735000 0.8695000 
1 1 1    2   11   -3 o   3.5400   0.1248   3.5650   0.1862   3.5160   0.1663 0.4894000E-01 0.2496000 
1 1 1    2   11    0 o   18.240   0.2285   18.180   0.2833   18.300   0.3587 -0.1173000 0.4570000 
1 1 1    2   11    3 o   11.100   0.1682   10.520   0.2339   11.680   0.2419 -1.156000 0.3365000 
1 1 1    2   11    6 o   18.160   0.2053   18.180   0.2904   18.150   0.2903 0.3339000E-01 0.4106000 
1 1 1    2   11    9 o   13.970   0.2372   13.700   0.4192   14.250   0.2223 -0.5536000 0.4745000 
1 1 1    2   11   12 o   3.7560   0.2624   3.2560   0.4447   4.2550   0.2785 -0.9992000 0.5247000 
1 1 1    2   11   15 o   7.8330   0.2025   7.8620   0.3099   7.8030   0.2606 0.5846000E-01 0.4049000 
1 1 1    2   11   18 o   5.2320   0.3189   5.3280   0.4223   5.1370   0.4780 0.1914000 0.6378000 
1 1 1    2   11   21 o   8.5780   0.2754   9.2380   0.3922   7.9170   0.3869 1.321000 0.5509000 
1 1 1    2   11   24 o   2.2780   0.6689   2.3190   1.0420   2.2380   0.8390 0.8066000E-01 1.338000 
1 1 1    2   12  -25 o   1.6160   0.5227   1.7700   0.7524   1.4610   0.7257 0.3089000 1.045000 
1 1 1    2   12  -22 o   3.8330   0.6530   4.5570   0.5799   3.1080   1.1700 1.449000 1.306000 
1 1 1    2   12  -19 o   7.9780   0.2372   7.8910   0.2763   8.0650   0.3855 -0.1737000 0.4743000 
1 1 1    2   12  -16 o   13.260   0.2840   13.510   0.2693   13.010   0.5002 0.4982000 0.5681000 
1 1 1    2   12  -13 o   3.5520   0.3380   3.9520   0.4817   3.1520   0.4743 0.8002000 0.6760000 
1 1 1    2   12  -10 o   7.9980   0.1740   8.0230   0.2184   7.9720   0.2710 0.5128000E-01 0.3480000 
1 1 1    2   12   -7 o   10.170   0.1748   10.350   0.2785   9.9860   0.2112 0.3594000 0.3495000 
1 1 1    2   12   -4 o   16.470   0.1876   16.560   0.2668   16.380   0.2639 0.1747000 0.3752000 
1 1 1    2   12   -1 o   36.410   0.4264   36.920   0.5450   35.910   0.6558 1.014000 0.8527000 
1 1 1    2   12    2 o   20.030   0.2434   19.550   0.3693   20.520   0.3172 -0.9691000 0.4868000 
1 1 1    2   12    5 o   21.180   0.2633   21.320   0.3309   21.030   0.4095 0.2937000 0.5265000 
1 1 1    2   12    8 o   7.8700   0.1637   7.4950   0.2700   8.2450   0.1852 -0.7495000 0.3274000 
1 1 1    2   12   11 o   4.2410   0.2864   4.6550   0.3430   3.8270   0.4588 0.8285000 0.5729000 
1 1 1    2   12   14 o   5.5350   0.2167   5.7030   0.3323   5.3670   0.2782 0.3353000 0.4333000 
1 1 1    2   12   17 o   10.700   0.3092   10.710   0.4969   10.700   0.3682 0.3309000E-02 0.6184000 
1 1 1    2   12   20 o   5.8730   0.4222   6.0300   0.6691   5.7160   0.5150 0.3135000 0.8443000 
1 1 1    2   12   23 o   4.9210   0.6168   4.6880   1.0890   5.1530   0.5785 -0.4652000 1.234000 
1 1 1    2   13  -23 o   4.9410   0.4314   4.7530   0.5058   5.1280   0.6989 -0.3755000 0.8627000 
1 1 1    2   13  -20 o   5.2510   0.3384   5.0500   0.4084   5.4510   0.5398 -0.4011000 0.6769000 
1 1 1    2   13  -17 o   9.5250   0.2080   9.6720   0.2380   9.3780   0.3411 0.2935000 0.4160000 
1 1 1    2   13  -14 o   17.560   0.2460   17.470   0.3120   17.660   0.3804 -0.1838000 0.4919000 
1 1 1    2   13  -11 o   2.2000   0.3854   2.0690   0.5184   2.3310   0.5706 -0.2622000 0.7709000 
1 1 1    2   13   -8 o   7.7660   0.2092   7.7660   0.2092  ?   ?       ?      ? 
1 1 1    2   13   -5 o   14.120   0.1700   14.190   0.2432   14.060   0.2375 0.1297000 0.3399000 
1 1 1    2   13   -2 o   23.820   0.2564   23.970   0.3650   23.670   0.3603 0.3003000 0.5128000 
1 1 1    2   13    1 o   30.770   0.3241   30.710   0.4572   30.840   0.4596 -0.1339000 0.6482000 
1 1 1    2   13    4 o   18.080   0.2041   18.150   0.2892   18.000   0.2881 0.1524000 0.4082000 
1 1 1    2   13    7 o   21.220   0.2539   20.960   0.4156   21.480   0.2918 -0.5190000 0.5078000 
1 1 1    2   13   10 o   10.350   0.2515   10.410   0.4559   10.290   0.2126 0.1151000 0.5030000 
1 1 1    2   13   13 o   2.6760   0.3750   2.7710   0.5570   2.5820   0.5022 0.1882000 0.7500000 
1 1 1    2   13   16 o   13.810   0.3102   14.100   0.5087   13.520   0.3552 0.5777000 0.6204000 
1 1 1    2   13   19 o   3.6860   0.4321   4.2600   0.5933   3.1110   0.6285 1.149000 0.8643000 
1 1 1    2   13   22 o   4.8160   0.4779   5.2740   0.6321   4.3570   0.7169 0.9176000 0.9558000 
1 1 1    2   13   25 o   1.3600   0.4678   1.3580   0.6715   1.3630   0.6514 -0.5691000E-02 0.9356000 
1 1 1    2   14  -24 o   1.7660   0.5399   2.3040   0.8859   1.2290   0.6173 1.075000 1.080000 
1 1 1    2   14  -21 o   8.9280   0.3620   8.7650   0.3611   9.0900   0.6276 -0.3248000 0.7241000 
1 1 1    2   14  -18 o   8.2450   0.2488   8.2710   0.3225   8.2200   0.3788 0.5095000E-01 0.4975000 
1 1 1    2   14  -15 o   13.100   0.2369   13.100   0.2369  ?   ?       ?      ? 
1 1 1    2   14  -12 o   10.910   0.1980   10.820   0.2502   10.990   0.3069 -0.1647000 0.3959000 
1 1 1    2   14   -9 o   18.090   0.2413   18.180   0.3052   18.000   0.3738 0.1798000 0.4825000 
1 1 1    2   14   -6 f   6.7020   0.1472   6.7800   0.1976   6.6240   0.2183 0.1563000 0.2945000 
1 1 1    2   14   -3 o   26.210   0.2812   25.990   0.3953   26.440   0.4001 -0.4491000 0.5624000 
1 1 1    2   14    0 o   12.130   0.1772   11.800   0.2060   12.470   0.2884 -0.6687000 0.3544000 
1 1 1    2   14    3 o   23.860   0.2586   23.770   0.3648   23.950   0.3666 -0.1770000 0.5172000 
1 1 1    2   14    6 o   17.250   0.2174   17.210   0.3598   17.280   0.2441 -0.6457000E-01 0.4348000 
1 1 1    2   14    9 f   13.690   0.2069   13.240   0.3207   14.150   0.2615 -0.9110000 0.4138000 
1 1 1    2   14   12 o   12.070   0.2592   11.910   0.4620   12.240   0.2350 -0.3318000 0.5184000 
1 1 1    2   14   15 o   14.740   0.2758   14.720   0.4879   14.760   0.2575 -0.4191000E-01 0.5517000 
1 1 1    2   14   18 o   10.340   0.2307   10.700   0.3485   9.9770   0.3023 0.7189000 0.4613000 
1 1 1    2   14   21 o   6.1660   0.3629   5.6260   0.5600   6.7050   0.4617 -1.079000 0.7258000 
1 1 1    2   14   24 o   1.3680   0.4664   1.2730   0.6354   1.4640   0.6830 -0.1902000 0.9329000 
1 1 1    2   15  -25 o   1.3250   0.4624   1.1730   0.5772   1.4760   0.7225 -0.3025000 0.9247000 
1 1 1    2   15  -22 o   1.5890   0.5121   1.5660   0.6937   1.6120   0.7535 -0.4577000E-01 1.024000 
1 1 1    2   15  -19 o   2.5070   0.5418   1.9740   0.7066   3.0390   0.8216 -1.065000 1.084000 
1 1 1    2   15  -16 o   12.370   0.2145   12.070   0.2407   12.670   0.3551 -0.6004000 0.4290000 
1 1 1    2   15  -13 o   2.9970   0.4636   2.8720   0.7118   3.1230   0.5943 -0.2515000 0.9273000 
1 1 1    2   15  -10 o   16.010   0.2273   16.350   0.2896   15.680   0.3504 0.6667000 0.4546000 
1 1 1    2   15   -7 o   4.5890   0.4876   5.1600   0.3297   4.0180   0.9178 1.142000 0.9752000 
1 1 1    2   15   -4 o   18.410   0.2096   18.690   0.3011   18.140   0.2917 0.5469000 0.4192000 
1 1 1    2   15   -1 o   12.220   0.1808   11.980   0.2119   12.460   0.2929 -0.4802000 0.3615000 
1 1 1    2   15    2 o   16.190   0.1876   16.140   0.2644   16.230   0.2661 -0.8959000E-01 0.3751000 
1 1 1    2   15    5 o   7.6270   0.1906   7.5010   0.2816   7.7530   0.2568 -0.2517000 0.3811000 
1 1 1    2   15    8 f   17.880   0.3242   18.140   0.5772   17.620   0.2954 0.5196000 0.6484000 
1 1 1    2   15   11 o   5.6730   0.2739   5.5390   0.3544   5.8070   0.4177 -0.2689000 0.5478000 
1 1 1    2   15   14 o   10.610   0.2642  ?   ?    10.610   0.2642      ?      ? 
1 1 1    2   15   17 o   4.3930   0.3403   4.3450   0.5133   4.4410   0.4468 -0.9607000E-01 0.6806000 
1 1 1    2   15   20 o   8.4870   0.2766   8.6040   0.4168   8.3700   0.3637 0.2339000 0.5531000 
1 1 1    2   15   23 o   3.1850   0.6239   3.5850   0.8890   2.7840   0.8757 0.8002000 1.248000 
1 1 1    2   16  -23 o   2.8510   0.5401   3.7630   0.6584   1.9380   0.8563 1.826000 1.080000 
1 1 1    2   16  -20 o   5.4070   0.3566   5.3340   0.4306   5.4790   0.5686 -0.1452000 0.7133000 
1 1 1    2   16  -17 o   3.5730   0.4233   4.0160   0.4142   3.1290   0.7383 0.8870000 0.8466000 
1 1 1    2   16  -14 o   1.3410   0.5455   1.3410   0.5455  ?   ?       ?      ? 
1 1 1    2   16  -11 o   1.3080   0.3932   1.1570   0.5090   1.4590   0.5994 -0.3021000 0.7864000 
1 1 1    2   16   -8 o   9.2490   0.1724   9.2660   0.2251   9.2310   0.2612 0.3496000E-01 0.3448000 
1 1 1    2   16   -5 o   6.5270   0.1842   6.5660   0.2245   6.4890   0.2921 0.7717000E-01 0.3684000 
1 1 1    2   16   -2 o   19.320   0.2483   19.550   0.3102   19.100   0.3878 0.4508000 0.4966000 
1 1 1    2   16    1 o   14.020   0.1862   13.950   0.2376   14.090   0.2867 -0.1372000 0.3723000 
1 1 1    2   16    4 o   12.080   0.1673   12.030   0.2754   12.120   0.1902 -0.8385000E-01 0.3346000 
1 1 1    2   16    7 o   5.4470   0.1974   5.3570   0.3215   5.5370   0.2290 -0.1801000 0.3947000 
1 1 1    2   16   10 o   4.6310   0.2538   4.1790   0.4300   5.0840   0.2699 -0.9051000 0.5077000 
1 1 1    2   16   13 o   2.1870   0.6732  ?   ?    2.1870   0.6732      ?      ? 
1 1 1    2   16   16 o   11.390   0.3295   14.780   0.5366   7.9940   0.3825 6.791000 0.6590000 
1 1 1    2   16   19 f   7.4550   0.2862   7.5250   0.4308   7.3850   0.3768 0.1409000 0.5723000 
1 1 1    2   16   22 o   3.9200   0.6612   4.1870   1.0940   3.6540   0.7426 0.5332000 1.322000 
1 1 1    2   17  -24 o   1.9060   0.5605   2.4500   0.8964   1.3620   0.6732 1.088000 1.121000 
1 1 1    2   17  -21 o   4.4290   0.5229   5.4310   0.5131   3.4270   0.9112 2.004000 1.046000 
1 1 1    2   17  -18 o   2.1280   0.5388   2.1410   0.7029   2.1150   0.8167 0.2533000E-01 1.078000 
1 1 1    2   17  -15 o   8.3970   0.2338   8.7110   0.2678   8.0840   0.3833 0.6268000 0.4676000 
1 1 1    2   17  -12 o   14.430   0.2121   14.330   0.2413   14.520   0.3489 -0.1986000 0.4242000 
1 1 1    2   17   -9 o   8.4190   0.1974   8.4180   0.2305   8.4210   0.3205 -0.2909000E-02 0.3948000 
1 1 1    2   17   -6 o   16.060   0.2428   15.960   0.3278   16.170   0.3583 -0.2110000 0.4856000 
1 1 1    2   17   -3 o   19.710   0.2692   19.040   0.3704   20.380   0.3906 -1.336000 0.5383000 
1 1 1    2   17    0 o   8.3230   0.1659   8.2150   0.1921   8.4310   0.2705 -0.2156000 0.3318000 
1 1 1    2   17    3 o   17.120   0.2926   17.110   0.5122   17.130   0.2832 -0.1877000E-01 0.5852000 
1 1 1    2   17    6 o   3.2900   0.2997   3.3620   0.5085   3.2170   0.3174 0.1445000 0.5994000 
1 1 1    2   17    9 o   8.0170   0.2140   7.6440   0.3318   8.3890   0.2705 -0.7446000 0.4281000 
1 1 1    2   17   12 o   6.7350   0.2083   6.9830   0.3334   6.4880   0.2500 0.4949000 0.4167000 
1 1 1    2   17   15 o   9.5880   0.2422   9.6820   0.3363   9.4930   0.3486 0.1886000 0.4843000 
1 1 1    2   17   18 o   6.5300   0.3015   6.4760   0.4494   6.5840   0.4019 -0.1076000 0.6029000 
1 1 1    2   17   21 o   2.6240   0.6312   2.5980   0.9007   2.6490   0.8845 -0.5102000E-01 1.262000 
1 1 1    2   17   24 o   1.6530   0.5526   1.6910   0.8313   1.6140   0.7284 0.7786000E-01 1.105000 
1 1 1    2   18  -22 o   2.6360   0.5059   3.6240   0.6563   1.6470   0.7701 1.976000 1.012000 
1 1 1    2   18  -19 o   6.8560   0.3347   6.7550   0.4393   6.9560   0.5051 -0.2007000 0.6694000 
1 1 1    2   18  -16 o   6.0230   0.2754   6.0150   0.3086   6.0320   0.4562 -0.1665000E-01 0.5508000 
1 1 1    2   18  -13 f   20.560   0.3846   20.700   0.4220   20.430   0.6431 0.2751000 0.7692000 
1 1 1    2   18  -10 o   1.9430   0.5036   1.4490   0.5505   2.4360   0.8434 -0.9863000 1.007000 
1 1 1    2   18   -7 o   7.0490   0.2645   6.8310   0.4569   7.2670   0.2666 -0.4362000 0.5290000 
1 1 1    2   18   -4 o   5.5000   0.2247   5.5000   0.2247  ?   ?       ?      ? 
1 1 1    2   18   -1 o   14.170   0.2832   14.140   0.4615   14.210   0.3284 -0.7155000E-01 0.5664000 
1 1 1    2   18    2 o   9.8520   0.2199   9.7240   0.3882   9.9800   0.2066 -0.2560000 0.4398000 
1 1 1    2   18    5 o   10.010   0.2083   10.020   0.3025  10.0000   0.2864 0.2177000E-01 0.4166000 
1 1 1    2   18    8 o   6.6740   0.1952   6.6720   0.3317   6.6760   0.2058 -0.3562000E-02 0.3904000 
1 1 1    2   18   11 o   15.950   0.2368   16.040   0.3661   15.870   0.3006 0.1676000 0.4737000 
1 1 1    2   18   14 o   10.940   0.2200   10.970   0.3375   10.910   0.2824 0.6343000E-01 0.4401000 
1 1 1    2   18   17 o   3.7270   0.5037   4.1310   0.6014   3.3240   0.8083 0.8072000 1.007000 
1 1 1    2   18   20 f   5.3610   0.4739   5.6650   0.7862   5.0570   0.5292 0.6080000 0.9477000 
1 1 1    2   18   23 o   1.7280   0.5510   1.8030   0.8116   1.6520   0.7455 0.1509000 1.102000 
1 1 1    2   19  -23 o   1.7570   0.5359   2.0310   0.7966   1.4830   0.7170 0.5485000 1.072000 
1 1 1    2   19  -20 o   5.8980   0.6409   7.3890   0.4006   4.4080   1.2180 2.981000 1.282000 
1 1 1    2   19  -17 o   4.4500   0.5094   5.0810   0.3783   3.8190   0.9460 1.262000 1.019000 
1 1 1    2   19  -14 o   4.9030   0.3718   4.8230   0.3168   4.9840   0.6728 -0.1610000 0.7437000 
1 1 1    2   19  -11 o   7.0460   0.2075   7.0420   0.2210   7.0490   0.3512 -0.6559000E-02 0.4149000 
1 1 1    2   19   -8 o   6.3650   0.2066   6.3980   0.2409   6.3320   0.3356 0.6570000E-01 0.4131000 
1 1 1    2   19   -5 o   10.540   0.1902   10.750   0.2258   10.340   0.3060 0.4033000 0.3803000 
1 1 1    2   19   -2 o   12.090   0.2485   11.980   0.2222   12.200   0.4446 -0.2195000 0.4971000 
1 1 1    2   19    1 o   7.2120   0.1789   7.3160   0.2989   7.1080   0.1966 0.2072000 0.3577000 
1 1 1    2   19    4 o   4.5070   0.2230   4.5520   0.3932   4.4630   0.2104 0.8969000E-01 0.4460000 
1 1 1    2   19    7 o   5.6750   0.2084   6.1130   0.3497   5.2360   0.2269 0.8770000 0.4169000 
1 1 1    2   19   10 o   16.350   0.2249   16.390   0.3730   16.320   0.2515 0.7154000E-01 0.4498000 
1 1 1    2   19   13 f   7.6450   0.2707   7.9810   0.4613   7.3090   0.2834 0.6719000 0.5414000 
1 1 1    2   19   16 o   8.7490   0.3293   10.150   0.4739   7.3520   0.4575 2.795000 0.6587000 
1 1 1    2   19   19 o   9.5010   0.2945   9.5120   0.4347   9.4910   0.3975 0.2005000E-01 0.5890000 
1 1 1    2   19   22 o   1.8470   0.5751   2.0550   0.8627   1.6400   0.7607 0.4156000 1.150000 
1 1 1    2   20  -21 o   6.7900   0.4500   6.9800   0.3932   6.5990   0.8095 0.3815000 0.9000000 
1 1 1    2   20  -18 o   10.290   0.2836   10.170   0.3668   10.400   0.4327 -0.2264000 0.5672000 
1 1 1    2   20  -15 o   4.7120   0.3239   4.4430   0.3852   4.9820   0.5207 -0.5389000 0.6477000 
1 1 1    2   20  -12 o   7.6640   0.2200   7.6640   0.2200  ?   ?       ?      ? 
1 1 1    2   20   -9 o   6.4550   0.2117   6.1150   0.1919   6.7940   0.3775 -0.6782000 0.4235000 
1 1 1    2   20   -6 o   9.9130   0.1818   9.7030   0.1807   10.120   0.3155 -0.4190000 0.3636000 
1 1 1    2   20   -3 o   5.0930   0.2162   5.4210   0.2240   4.7640   0.3698 0.6573000 0.4324000 
1 1 1    2   20    0 o   8.4460   0.2626   8.0490   0.3010   8.8440   0.4304 -0.7946000 0.5252000 
1 1 1    2   20    3 o   15.810   0.2900   15.960   0.5335   15.660   0.2273 0.2945000 0.5799000 
1 1 1    2   20    6 o   20.470   0.2556   20.270   0.4224   20.660   0.2880 -0.3947000 0.5112000 
1 1 1    2   20    9 o   12.570   0.2093   12.510   0.3406   12.620   0.2433 -0.1113000 0.4185000 
1 1 1    2   20   12 o   10.980   0.2644   10.770   0.4540   11.190   0.2711 -0.4146000 0.5287000 
1 1 1    2   20   15 o   9.9630   0.2265   10.360   0.3582   9.5660   0.2772 0.7946000 0.4529000 
1 1 1    2   20   18 o   3.6100   0.5527   4.2030   0.7484   3.0170   0.8136 1.186000 1.105000 
1 1 1    2   20   21 o   1.9230   0.5970   1.8280   0.8651   2.0170   0.8228 -0.1898000 1.194000 
1 1 1    2   21  -22 o   3.4350   0.5871   3.9520   0.6449   2.9180   0.9813 1.034000 1.174000 
1 1 1    2   21  -19 o   4.1800   0.7253   4.1800   0.7253  ?   ?       ?      ? 
1 1 1    2   21  -16 o   4.9540   0.3480   4.5970   0.4208   5.3100   0.5543 -0.7133000 0.6960000 
1 1 1    2   21  -13 o   5.3770   0.2956   5.3890   0.3489   5.3640   0.4772 0.2465000E-01 0.5912000 
1 1 1    2   21  -10 o   12.240   0.2067   12.150   0.2148   12.320   0.3533 -0.1725000 0.4135000 
1 1 1    2   21   -7 o   6.6900   0.2127   6.5660   0.2383   6.8140   0.3525 -0.2478000 0.4255000 
1 1 1    2   21   -4 o   16.760   0.2333   17.120   0.2867   16.400   0.3682 0.7269000 0.4667000 
1 1 1    2   21   -1 o   10.750   0.2204   10.840   0.3134   10.670   0.3098 0.1705000 0.4407000 
1 1 1    2   21    2 o   2.8820   0.2782   2.9200   0.5093   2.8430   0.2239 0.7672000E-01 0.5564000 
1 1 1    2   21    5 o   7.0030   0.2057   7.0560   0.3395   6.9490   0.2322 0.1070000 0.4113000 
1 1 1    2   21    8 o   19.420   0.3200   19.440   0.5761   19.410   0.2789 0.2938000E-01 0.6401000 
1 1 1    2   21   11 o   15.760   0.2425   15.840   0.3796   15.690   0.3019 0.1549000 0.4850000 
1 1 1    2   21   14 o   6.7330   0.2507   6.9720   0.4035   6.4940   0.2978 0.4782000 0.5014000 
1 1 1    2   21   17 o   11.250   0.3966   11.250   0.3966  ?   ?       ?      ? 
1 1 1    2   21   20 o   2.8960   0.6604   3.3410   0.9317   2.4500   0.9363 0.8909000 1.321000 
1 1 1    2   22  -20 o   1.5500   0.5083   1.4900   0.6782   1.6100   0.7573 -0.1201000 1.017000 
1 1 1    2   22  -17 o   2.0360   0.5415   2.3470   0.7434   1.7250   0.7876 0.6214000 1.083000 
1 1 1    2   22  -14 o   8.6120   0.2457   9.1730   0.2487   8.0510   0.4238 1.122000 0.4914000 
1 1 1    2   22  -11 o   5.5570   0.2415   5.5570   0.2415  ?   ?       ?      ? 
1 1 1    2   22   -8 o   16.520   0.2265   16.490   0.2463   16.560   0.3801 -0.6982000E-01 0.4529000 
1 1 1    2   22   -5 o   8.4240   0.1852   8.3570   0.1663   8.4900   0.3310 -0.1331000 0.3705000 
1 1 1    2   22   -2 o   4.9230   0.3300   5.2750   0.3710   4.5710   0.5459 0.7043000 0.6600000 
1 1 1    2   22    1 o   2.2410   0.3827   1.8610   0.7235   2.6220   0.2501 -0.7607000 0.7655000 
1 1 1    2   22    4 o   10.040   0.1878   10.040   0.3267   10.030   0.1854 0.2545000E-02 0.3756000 
1 1 1    2   22    7 o   28.160   0.3361   28.580   0.5596   27.740   0.3724 0.8440000 0.6722000 
1 1 1    2   22   10 o   15.800   0.2307   16.000   0.3860   15.600   0.2529 0.3977000 0.4615000 
1 1 1    2   22   13 o   9.6600   0.3030   10.210   0.5508   9.1150   0.2528 1.090000 0.6060000 
1 1 1    2   22   16 o   10.430   0.2468   10.690   0.3912   10.160   0.3009 0.5248000 0.4935000 
1 1 1    2   22   19 o   1.7720   0.5649   1.7320   0.8236   1.8110   0.7735 -0.7879000E-01 1.130000 
1 1 1    2   22   22 o   1.6490   0.5512   1.5810   0.7492   1.7170   0.8086 -0.1361000 1.102000 
1 1 1    2   23  -21 o   1.4510   0.4876   1.4900   0.6883   1.4130   0.6907 0.7718000E-01 0.9751000 
1 1 1    2   23  -18 o   3.9780   0.5628   3.9780   0.5628  ?   ?       ?      ? 
1 1 1    2   23  -15 o   3.9060   0.4755   4.2250   0.4286   3.5870   0.8490 0.6380000 0.9510000 
1 1 1    2   23  -12 o   4.2860   0.3877   4.6390   0.3026   3.9330   0.7139 0.7062000 0.7754000 
1 1 1    2   23   -9 o   4.8810   0.4502   4.9940   0.2450   4.7670   0.8663 0.2269000 0.9003000 
1 1 1    2   23   -6 o   20.820   0.3442   21.130   0.2927   20.510   0.6232 0.6203000 0.6885000 
1 1 1    2   23   -3 o   29.700   0.3646   29.870   0.4510   29.520   0.5730 0.3506000 0.7292000 
1 1 1    2   23    0 o   3.3820   0.3577   3.6080   0.4574   3.1560   0.5501 0.4520000 0.7154000 
1 1 1    2   23    3 o   11.160   0.1885   11.110   0.3251   11.200   0.1909 -0.9263000E-01 0.3770000 
1 1 1    2   23    6 f   7.8570   0.1900  ?   ?    7.8570   0.1900      ?      ? 
1 1 1    2   23    9 o   8.6010   0.2174   8.8120   0.3547   8.3890   0.2515 0.4225000 0.4348000 
1 1 1    2   23   12 o   15.190   0.3116   14.500   0.5625   15.880   0.2683 -1.385000 0.6232000 
1 1 1    2   23   15 o   6.4030   0.3011   6.5400   0.4812   6.2660   0.3621 0.2744000 0.6022000 
1 1 1    2   23   18 o   3.7750   0.5420   3.5270   0.8769   4.0220   0.6371 -0.4945000 1.084000 
1 1 1    2   23   21 o   1.7500   0.5502   2.1040   0.8719   1.3950   0.6712 0.7095000 1.100000 
1 1 1    2   24  -19 o   3.0900   0.6531   2.7100   0.8912   3.4710   0.9550 -0.7614000 1.306000 
1 1 1    2   24  -16 o   1.9730   0.5480   2.0690   0.7084   1.8780   0.8362 0.1905000 1.096000 
1 1 1    2   24  -13 o   1.6540   0.5310   1.3910   0.6271   1.9170   0.8569 -0.5265000 1.062000 
1 1 1    2   24  -10 o   11.870   0.2339   11.950   0.2736   11.790   0.3795 0.1615000 0.4679000 
1 1 1    2   24   -7 o   13.120   0.2370   12.900   0.3122   13.330   0.3565 -0.4286000 0.4739000 
1 1 1    2   24   -4 o   4.3250   0.2504   4.1790   0.1652   4.4710   0.4727 -0.2917000 0.5007000 
1 1 1    2   24   -1 o   11.910   0.2397   11.940   0.3409   11.870   0.3370 0.7730000E-01 0.4794000 
1 1 1    2   24    2 o   9.5210   0.1852   9.1380   0.3271   9.9030   0.1739 -0.7647000 0.3705000 
1 1 1    2   24    5 o   8.8300   0.2040   8.7190   0.3338   8.9400   0.2347 -0.2208000 0.4081000 
1 1 1    2   24    8 o   5.8860   0.2751   6.0470   0.4276   5.7260   0.3461 0.3215000 0.5501000 
1 1 1    2   24   11 o   10.540   0.2562   11.110   0.3850   9.9740   0.3383 1.132000 0.5125000 
1 1 1    2   24   14 o   7.3440   0.2878   8.3210   0.4307   6.3670   0.3819 1.955000 0.5756000 
1 1 1    2   24   17 o   4.5260   0.4671   4.8550   0.6870   4.1970   0.6330 0.6574000 0.9341000 
1 1 1    2   24   20 o   1.8390   0.5675   2.1090   0.8735   1.5690   0.7248 0.5393000 1.135000 
1 1 1    2   25  -20 o   2.2010   0.6384   2.1880   0.8045   2.2140   0.9914 -0.2603000E-01 1.277000 
1 1 1    2   25  -17 o   4.9860   0.4848   4.9860   0.4848  ?   ?       ?      ? 
1 1 1    2   25  -14 o   5.9140   0.3423   6.2490   0.3404   5.5790   0.5939 0.6700000 0.6845000 
1 1 1    2   25  -11 o   9.7730   0.2445   9.7000   0.2262   9.8470   0.4337 -0.1473000 0.4891000 
1 1 1    2   25   -8 f   9.7110   0.2984   9.8780   0.2024   9.5440   0.5615 0.3336000 0.5968000 
1 1 1    2   25   -5 o   14.360   0.2276   14.610   0.2689   14.120   0.3673 0.4918000 0.4552000 
1 1 1    2   25   -2 o   25.360   0.3604   25.560   0.5130   25.170   0.5063 0.3897000 0.7207000 
1 1 1    2   25    1 o   6.8570   0.2554   6.3610   0.3709   7.3540   0.3513 -0.9933000 0.5109000 
1 1 1    2   25    4 o   8.4720   0.1961   8.9490   0.3496   7.9960   0.1780 0.9526000 0.3923000 
1 1 1    2   25    7 o   25.810   0.3146   25.490   0.5175   26.130   0.3577 -0.6442000 0.6291000 
1 1 1    2   25   10 o   7.5490   0.2480   7.4780   0.4123   7.6200   0.2757 -0.1415000 0.4960000 
1 1 1    2   25   13 o   6.3850   0.3059   6.5750   0.5138   6.1960   0.3319 0.3788000 0.6117000 
1 1 1    2   25   16 o   3.1070   0.6393   2.8690   0.9371   3.3450   0.8699 -0.4759000 1.279000 
1 1 1    2   25   19 o   1.4480   0.5008   1.5690   0.7769   1.3260   0.6322 0.2424000 1.002000 
1 1 1    2   26  -18 o   5.1420   0.4495   5.7350   0.4009   4.5490   0.8048 1.187000 0.8991000 
1 1 1    2   26  -15 o   2.9430   0.5735   3.1360   0.6290   2.7500   0.9591 0.3867000 1.147000 
1 1 1    2   26  -12 o   8.7860   0.2706   9.4380   0.2445   8.1330   0.4829 1.305000 0.5413000 
1 1 1    2   26   -9 o   7.1670   0.2496   7.3990   0.2166   6.9350   0.4498 0.4638000 0.4992000 
1 1 1    2   26   -6 o   2.1620   0.5120   2.0940   0.4142   2.2290   0.9366 -0.1351000 1.024000 
1 1 1    2   26   -3 o   15.490   0.2699   15.400   0.3832   15.580   0.3802 -0.1825000 0.5398000 
1 1 1    2   26    0 o   28.940   0.4032   29.200   0.5730   28.680   0.5673 0.5167000 0.8063000 
1 1 1    2   26    3 o   1.5660   0.4385   2.0370   0.7495   1.0940   0.4556 0.9428000 0.8771000 
1 1 1    2   26    6 o   21.700   0.3596   21.440   0.6491   21.960   0.3100 -0.5212000 0.7193000 
1 1 1    2   26    9 o   17.810   0.2608   17.750   0.4158   17.860   0.3149 -0.1163000 0.5216000 
1 1 1    2   26   12 o   2.3230   0.5787   2.6560   0.9317   1.9900   0.6868 0.6659000 1.157000 
1 1 1    2   26   15 o   5.4780   0.3739   5.5840   0.6236   5.3710   0.4127 0.2121000 0.7478000 
1 1 1    2   26   18 o   2.9860   0.5890   2.2870   0.9203   3.6840   0.7355 -1.397000 1.178000 
1 1 1    2   27  -19 o   2.0250   0.6081   1.8980   0.8121   2.1520   0.9054 -0.2543000 1.216000 
1 1 1    2   27  -16 f   4.0280   0.6393   4.5130   0.4461   3.5430   1.1980 0.9699000 1.279000 
1 1 1    2   27  -13 f   4.0170   0.5292   4.3080   0.5502   3.7260   0.9042 0.5819000 1.058000 
1 1 1    2   27  -10 o   4.2040   0.4249   4.4330   0.3220   3.9760   0.7864 0.4563000 0.8498000 
1 1 1    2   27   -7 o   1.5230   0.4311   1.5600   0.5232   1.4860   0.6854 0.7391000E-01 0.8623000 
1 1 1    2   27   -4 o   4.6370   0.2655   4.2130   0.1686   5.0600   0.5035 -0.8471000 0.5310000 
1 1 1    2   27   -1 o   3.4430   0.4752   2.9540   0.7564   3.9330   0.5755 -0.9795000 0.9504000 
1 1 1    2   27    2 o   12.710   0.2083   12.640   0.3613   12.780   0.2075 -0.1398000 0.4167000 
1 1 1    2   27    5 o   21.570   0.3773   21.840   0.6641   21.290   0.3584 0.5575000 0.7546000 
1 1 1    2   27    8 o   2.8920   0.5259  ?   ?    2.8920   0.5259      ?      ? 
1 1 1    2   27   11 o   8.7990   0.2782   8.9650   0.4531   8.6330   0.3230 0.3313000 0.5564000 
1 1 1    2   27   14 o   5.3300   0.3902   5.0650   0.6886   5.5950   0.3675 -0.5297000 0.7805000 
1 1 1    2   27   17 f   5.1360   0.4305   5.0890   0.6934   5.1820   0.5106 -0.9344000E-01 0.8611000 
1 1 1    2   28  -17 o   1.9100   0.5664   1.9030   0.7455   1.9170   0.8529 -0.1367000E-01 1.133000 
1 1 1    2   28  -14 o   2.1480   0.5897   1.6320   0.6833   2.6640   0.9613 -1.032000 1.179000 
1 1 1    2   28  -11 o   3.1570   0.5329   3.3940   0.4525   2.9200   0.9649 0.4736000 1.066000 
1 1 1    2   28   -8 o   10.060   0.2846   10.360   0.4029   9.7630   0.4020 0.5970000 0.5692000 
1 1 1    2   28   -5 o   9.7540   0.2674   9.6300   0.1885   9.8790   0.5005 -0.2491000 0.5348000 
1 1 1    2   28   -2 o   8.7570   0.3295   8.4360   0.3963   9.0780   0.5266 -0.6415000 0.6591000 
1 1 1    2   28    1 o   4.2710   0.5040   4.2960   0.8185   4.2450   0.5882 0.5176000E-01 1.008000 
1 1 1    2   28    4 o   3.6260   0.3421   4.7090   0.5342   2.5420   0.4277 2.167000 0.6843000 
1 1 1    2   28    7 o   15.110   0.3210   14.640   0.5894   15.580   0.2545 -0.9430000 0.6420000 
1 1 1    2   28   10 o   4.3690   0.4056   5.9350   0.5589   2.8040   0.5881 3.131000 0.8113000 
1 1 1    2   28   13 o   3.2080   0.5690   3.1360   0.9813   3.2790   0.5761 -0.1435000 1.138000 
1 1 1    2   28   16 o   4.4020   0.5546   4.2930   0.8346   4.5100   0.7305 -0.2170000 1.109000 
1 1 1    2   29  -18 o   1.3940   0.4573   1.5910   0.6896   1.1970   0.6009 0.3940000 0.9146000 
1 1 1    2   29  -15 o   1.5180   0.4996   1.5160   0.6605   1.5200   0.7498 -0.3404000E-02 0.9992000 
1 1 1    2   29  -12 o   3.1620   0.5691   3.2710   0.5317   3.0530   1.0060 0.2179000 1.138000 
1 1 1    2   29   -9 o   4.1060   0.3933   3.5610   0.3851   4.6510   0.6858 -1.090000 0.7865000 
1 1 1    2   29   -6 o   8.4710   0.2494   8.8260   0.2421   8.1160   0.4362 0.7097000 0.4989000 
1 1 1    2   29   -3 o   8.6590   0.3532   8.5960   0.4067   8.7230   0.5776 -0.1273000 0.7064000 
1 1 1    2   29    0 o   6.7930   0.3815   6.7280   0.4278   6.8590   0.6317 -0.1318000 0.7629000 
1 1 1    2   29    3 o   12.930   0.2289   13.150   0.3916   12.710   0.2373 0.4392000 0.4579000 
1 1 1    2   29    6 o   10.140   0.3407   9.4440   0.6423   10.840   0.2275 -1.394000 0.6814000 
1 1 1    2   29    9 o   5.1680   0.3638   4.9400   0.6560   5.3950   0.3146 -0.4550000 0.7276000 
1 1 1    2   29   12 o   11.340   0.2628   11.230   0.4522   11.460   0.2679 -0.2339000 0.5256000 
1 1 1    2   29   15 o   3.1440   0.6645   3.4220   1.1100   2.8650   0.7304 0.5571000 1.329000 
1 1 1    2   29   18 o   1.4640   0.4866   1.4340   0.6959   1.4930   0.6805 -0.5963000E-01 0.9733000 
1 1 1    2   30  -16 o   1.7060   0.4876   2.1090   0.7328   1.3020   0.6435 0.8073000 0.9752000 
1 1 1    2   30  -13 o   3.5190   0.5698   3.7770   0.5044   3.2610   1.0220 0.5166000 1.140000 
1 1 1    2   30  -10 o   3.9160   0.4714   4.0990   0.3757   3.7330   0.8647 0.3658000 0.9428000 
1 1 1    2   30   -7 o   9.5010   0.2388   9.6330   0.2171   9.3690   0.4255 0.2643000 0.4777000 
1 1 1    2   30   -4 o   10.430   0.2842   10.650   0.4032   10.210   0.4007 0.4450000 0.5685000 
1 1 1    2   30   -1 o   12.580   0.3491   12.560   0.5764   12.610   0.3939 -0.4653000E-01 0.6981000 
1 1 1    2   30    2 o   9.2320   0.3017   9.1660   0.5746   9.2980   0.1844 -0.1318000 0.6034000 
1 1 1    2   30    5 f   2.8450   0.5219   3.1450   0.8411   2.5440   0.6183 0.6016000 1.044000 
1 1 1    2   30    8 o   7.1690   0.2775   7.6870   0.4811   6.6500   0.2766 1.036000 0.5549000 
1 1 1    2   30   11 o   4.9070   0.5583   5.6380   0.6133   4.1760   0.9331 1.462000 1.117000 
1 1 1    2   30   14 o   2.1110   0.6688   2.2310   0.9914   1.9910   0.8979 0.2395000 1.338000 
1 1 1    2   30   17 o   1.7240   0.5448   1.5330   0.7260   1.9140   0.8126 -0.3812000 1.090000 
1 1 1    2   31  -14 o   2.3640   0.5962   2.7890   0.8212   1.9400   0.8645 0.8494000 1.192000 
1 1 1    2   31  -11 o   6.9670   0.3105   6.7330   0.2884   7.2000   0.5501 -0.4676000 0.6211000 
1 1 1    2   31   -8 o   2.8340   0.5313   3.4000   0.5716   2.2680   0.8958 1.132000 1.063000 
1 1 1    2   31   -5 o   6.4450   0.2869   6.5610   0.1919   6.3290   0.5407 0.2322000 0.5737000 
1 1 1    2   31   -2 o   19.470   0.3210   19.410   0.4549   19.530   0.4530 -0.1134000 0.6420000 
1 1 1    2   31    1 o   3.2270   0.5976   3.0590   0.8446   3.3950   0.8457 -0.3359000 1.195000 
1 1 1    2   31    4 o   6.9990   0.2712   7.1710   0.4865   6.8270   0.2397 0.3443000 0.5423000 
1 1 1    2   31    7 o   5.1280   0.3775   4.9560   0.6880   5.2990   0.3111 -0.3432000 0.7550000 
1 1 1    2   31   10 o   9.9190   0.2627   9.7240   0.4552   10.110   0.2625 -0.3907000 0.5255000 
1 1 1    2   31   13 o   2.6320   0.6687   2.9300   1.1180   2.3340   0.7343 0.5956000 1.337000 
1 1 1    2   31   16 o   1.3150   0.4513   1.2360   0.6168   1.3930   0.6589 -0.1573000 0.9025000 
1 1 1    2   32  -15 o   2.5120   0.5394   3.0520   0.6454   1.9720   0.8645 1.080000 1.079000 
1 1 1    2   32  -12 o   1.8450   0.6703   1.8450   0.6703  ?   ?       ?      ? 
1 1 1    2   32   -9 o   9.3690   0.2614   9.4930   0.2346   9.2440   0.4672 0.2491000 0.5228000 
1 1 1    2   32   -6 o   3.6790   0.4888   4.2970   0.2899   3.0620   0.9336 1.235000 0.9776000 
1 1 1    2   32   -3 o   2.7460   0.6556   2.6210   0.8981   2.8710   0.9552 -0.2506000 1.311000 
1 1 1    2   32    0 o   3.1290   0.6246   3.4940   0.8423   2.7630   0.9225 0.7316000 1.249000 
1 1 1    2   32    3 o   10.820   0.2319   10.910   0.4132   10.730   0.2105 0.1772000 0.4637000 
1 1 1    2   32    6 o   7.3600   0.2789   7.3100   0.4997   7.4090   0.2479 -0.9852000E-01 0.5578000 
1 1 1    2   32    9 o   8.7870   0.2806   8.8960   0.4944   8.6780   0.2654 0.2176000 0.5611000 
1 1 1    2   32   12 o   5.4110   0.5181   4.3810   0.9775   6.4410   0.3440 -2.060000 1.036000 
1 1 1    2   32   15 o   1.8480   0.5614   1.6840   0.8258   2.0120   0.7606 -0.3285000 1.123000 
1 1 1    2   33  -13 o   1.6430   0.5289   1.4490   0.6358   1.8370   0.8455 -0.3884000 1.058000 
1 1 1    2   33  -10 o   3.1170   0.5108   3.1170   0.5108  ?   ?       ?      ? 
1 1 1    2   33   -7 o   4.6550   0.4354   5.0200   0.2817   4.2900   0.8240 0.7305000 0.8709000 
1 1 1    2   33   -4 o   10.340   0.3090   10.390   0.4377   10.290   0.4362 0.9892000E-01 0.6179000 
1 1 1    2   33   -1 f   11.830   0.2949   12.060   0.4091   11.610   0.4247 0.4521000 0.5897000 
1 1 1    2   33    2 o   3.4920   0.5916   3.1630   0.8283   3.8200   0.8450 -0.6571000 1.183000 
1 1 1    2   33    5 f   1.6250   0.5010   1.5750   0.7416   1.6750   0.6739 -0.9967000E-01 1.002000 
1 1 1    2   33    8 o   4.9140   0.3911   4.7590   0.6983   5.0700   0.3526 -0.3106000 0.7822000 
1 1 1    2   33   11 o   2.9260   0.6638   3.0060   1.0720   2.8460   0.7830 0.1600000 1.328000 
1 1 1    2   33   14 o   2.6820   0.5691   1.9990   0.9388   3.3650   0.6437 -1.366000 1.138000 
1 1 1    2   34  -11 o   2.2840   0.4786   2.8790   0.5661   1.6890   0.7718 1.189000 0.9571000 
1 1 1    2   34   -8 o   1.8550   0.5419   2.0940   0.7709   1.6160   0.7617 0.4784000 1.084000 
1 1 1    2   34   -5 o   7.1400   0.3752   7.2060   0.5100   7.0750   0.5505 0.1315000 0.7505000 
1 1 1    2   34   -2 o   3.5030   0.6282   3.5050   0.8760   3.5010   0.9007 0.3685000E-02 1.256000 
1 1 1    2   34    1 o   7.9070   0.3399   8.0710   0.4689   7.7430   0.4921 0.3279000 0.6798000 
1 1 1    2   34    4 o   5.8930   0.3266   5.8620   0.6007   5.9230   0.2564 -0.6071000E-01 0.6532000 
1 1 1    2   34    7 o   10.900   0.2565   10.790   0.4498   11.010   0.2465 -0.2202000 0.5130000 
1 1 1    2   34   10 f   2.4930   0.6271   2.5610   1.0370   2.4240   0.7053 0.1370000 1.254000 
1 1 1    2   34   13 o   2.1980   0.5407   1.6420   0.8060   2.7550   0.7210 -1.113000 1.081000 
1 1 1    2   35  -12 o   1.0820   0.3940   1.0550   0.5419   1.1100   0.5720 -0.5493000E-01 0.7880000 
1 1 1    2   35   -9 o   7.1930   0.4510   7.1490   0.5301   7.2370   0.7299 -0.8764000E-01 0.9021000 
1 1 1    2   35   -6 o   9.4540   0.2882   9.4790   0.2786   9.4280   0.5046 0.5042000E-01 0.5764000 
1 1 1    2   35   -3 o   4.7060   0.4955   4.8480   0.6619   4.5650   0.7376 0.2830000 0.9910000 
1 1 1    2   35    0 o   1.4960   0.5025   1.4270   0.6844   1.5650   0.7360 -0.1377000 1.005000 
1 1 1    2   35    3 o   3.0140   0.4753   3.2610   0.8574   2.7670   0.4105 0.4946000 0.9506000 
1 1 1    2   35    6 o   4.3170   0.4397   4.0380   0.8139   4.5950   0.3329 -0.5564000 0.8794000 
1 1 1    2   35    9 o   1.8770   0.5602   1.9120   0.8782   1.8420   0.6958 0.7008000E-01 1.120000 
1 1 1    2   35   12 o   1.3120   0.4718   1.3490   0.6880   1.2760   0.6457 0.7376000E-01 0.9435000 
1 1 1    2   36  -10 o   3.2810   0.5212   3.9210   0.3954   2.6400   0.9644 1.281000 1.042000 
1 1 1    2   36   -7 o   2.8030   0.4837   3.7410   0.3438   1.8640   0.9044 1.877000 0.9675000 
1 1 1    2   36   -4 o   3.8830   0.6527   2.9360   1.0700   4.8300   0.7479 -1.894000 1.305000 
1 1 1    2   36   -1 o   3.8950   0.5917   4.4960   0.7041   3.2940   0.9512 1.201000 1.183000 
1 1 1    2   36    2 o   2.9740   0.6275   3.6630   0.8545   2.2850   0.9192 1.378000 1.255000 
1 1 1    2   36    5 o   4.1520   0.4462   4.0560   0.7769   4.2480   0.4390 -0.1919000 0.8924000 
1 1 1    2   36    8 o   1.2540   0.4198   1.2510   0.6135   1.2570   0.5734 -0.5867000E-02 0.8397000 
1 1 1    2   37   -8 o   5.0100   0.4066   5.7760   0.2680   4.2430   0.7677 1.533000 0.8131000 
1 1 1    2   37   -5 o   1.4760   0.5002   1.2020   0.5858   1.7490   0.8109 -0.5473000 1.000000 
1 1 1    2   37   -2 o   2.4290   0.6390   1.9770   0.8837   2.8810   0.9233 -0.9036000 1.278000 
1 1 1    2   37    1 o   1.4670   0.4998   1.6030   0.7600   1.3310   0.6495 0.2722000 0.9997000 
1 1 1    2   37    4 o   3.7420   0.5332   2.6140   1.0350   4.8700   0.2562 -2.256000 1.066000 
1 1 1    2   37    7 o   2.8100   0.5143   2.6650   0.8933   2.9550   0.5098 -0.2903000 1.029000 
1 1 1    2   38   -6 o   1.4280   0.4917   1.5770   0.7531   1.2790   0.6324 0.2971000 0.9834000 
1 1 1    2   38   -3 o   1.4340   0.4867   1.3980   0.6537   1.4700   0.7212 -0.7159000E-01 0.9734000 
1 1 1    2   38    0 o   2.0170   0.6104   2.0510   0.8148   1.9820   0.9092 0.6912000E-01 1.221000 
1 1 1    2   38    3 f   2.3640   0.4259   1.8270   0.7796   2.9010   0.3433 -1.075000 0.8519000 
1 1 1    2   38    6 o   1.9100   0.5311   1.7260   0.8284   2.0950   0.6648 -0.3687000 1.062000 
1 1 1    2   39   -1 o   1.6440   0.7794   1.6440   0.7794  ?   ?       ?      ? 
1 1 1    3    1  -25 o   1.6120   0.6855   1.6120   0.6855  ?   ?       ?      ? 
1 1 1    3    1  -22 o   7.9840   0.2629   7.9840   0.2629  ?   ?       ?      ? 
1 1 1    3    1  -19 o   7.3060   0.6727   11.740   0.2729   2.8760   1.3170 8.860000 1.345000 
1 1 1    3    1  -16 f   10.280   0.7495   15.720   0.2804   4.8370   1.4720 10.89000 1.499000 
1 1 1    3    1  -13 o   12.280   0.2055   12.320   0.2855   12.230   0.2957 0.8870000E-01 0.4110000 
1 1 1    3    1  -10 o   2.9590   0.2148   3.0700   0.2705   2.8480   0.3337 0.2218000 0.4296000 
1 1 1    3    1   -7 o   18.330   0.2007   18.070   0.2806   18.580   0.2870 -0.5158000 0.4014000 
1 1 1    3    1   -4 o   21.310   0.2241   21.650   0.3219   20.960   0.3119 0.6922000 0.4483000 
1 1 1    3    1   -1 o   28.560   0.3622   28.180   0.5058   28.940   0.5187 -0.7582000 0.7245000 
1 1 1    3    1    2 o   8.8000   0.1166   8.9930   0.1850   8.6070   0.1421 0.3863000 0.2332000 
1 1 1    3    1    5 o   47.110   0.5443   47.080   0.8433   47.150   0.6885 -0.6716000E-01 1.089000 
1 1 1    3    1    8 o   19.960   0.2427   19.830   0.3743   20.080   0.3090 -0.2442000 0.4854000 
1 1 1    3    1   11 o   15.100   0.2030   15.380   0.3193   14.820   0.2508 0.5605000 0.4060000 
1 1 1    3    1   14 o   2.0930   0.3763   1.4540   0.6577   2.7330   0.3659 -1.279000 0.7526000 
1 1 1    3    1   17 o   7.8030   0.5329   2.1660   1.0320   13.440   0.2644 -11.27000 1.066000 
1 1 1    3    1   20 o   4.3060   0.5880   2.3290   1.1310   6.2840   0.3230 -3.955000 1.176000 
1 1 1    3    1   23 o   5.0180   0.5360  ?   ?    5.0180   0.5360      ?      ? 
1 1 1    3    1   26 o   1.3640   0.6378  ?   ?    1.3640   0.6378      ?      ? 
1 1 1    3    2  -26 o   1.2710   0.6039   1.2710   0.6039  ?   ?       ?      ? 
1 1 1    3    2  -23 o   1.8570   0.7658   1.8570   0.7658  ?   ?       ?      ? 
1 1 1    3    2  -20 o   6.4760   0.6770   10.040   0.2483   2.9100   1.3310 7.131000 1.354000 
1 1 1    3    2  -17 o   13.890   0.4963   22.130   0.3642   5.6410   0.9233 16.49000 0.9925000 
1 1 1    3    2  -14 o   6.3860   0.4293   8.6820   0.2205   4.0900   0.8298 4.592000 0.8586000 
1 1 1    3    2  -11 o   14.770   0.1804   14.980   0.2544   14.550   0.2557 0.4352000 0.3607000 
1 1 1    3    2   -8 o   24.650   0.2623   24.880   0.3746   24.430   0.3673 0.4466000 0.5247000 
1 1 1    3    2   -5 o   12.780   0.1788   12.670   0.2525   12.890   0.2531 -0.2187000 0.3576000 
1 1 1    3    2   -2 o   15.380   0.1859   15.000   0.2290   15.750   0.2928 -0.7480000 0.3717000 
1 1 1    3    2    1 o   16.250   0.2980  ?   ?    16.250   0.2980      ?      ? 
1 1 1    3    2    4 o   26.820   0.2797   26.730   0.3940   26.910   0.3970 -0.1853000 0.5593000 
1 1 1    3    2    7 o   27.760   0.2918   27.900   0.4143   27.630   0.4109 0.2643000 0.5835000 
1 1 1    3    2   10 o   11.270   0.1489   11.090   0.2079   11.450   0.2133 -0.3551000 0.2978000 
1 1 1    3    2   13 o   9.1680   0.1703   9.0130   0.2669   9.3230   0.2117 -0.3096000 0.3406000 
1 1 1    3    2   16 o   4.2840   0.4847   3.6660   0.9304   4.9020   0.2718 -1.236000 0.9693000 
1 1 1    3    2   19 o   7.1310   0.6783   2.9640   1.3300   11.300   0.2693 -8.333000 1.357000 
1 1 1    3    2   22 o   5.8290   0.7063   2.9260   1.3750   8.7320   0.3253 -5.805000 1.413000 
1 1 1    3    2   25 o   2.9780   0.7527   2.7020   1.3150   3.2530   0.7330 -0.5515000 1.505000 
1 1 1    3    3  -27 o   1.8950   0.7668   1.8950   0.7668  ?   ?       ?      ? 
1 1 1    3    3  -24 o   1.8320   0.7333   1.8320   0.7333  ?   ?       ?      ? 
1 1 1    3    3  -21 o   2.8510   0.5478   3.7150   0.5434   1.9860   0.9513 1.730000 1.096000 
1 1 1    3    3  -18 o   8.0060   0.3487   8.0060   0.3487  ?   ?       ?      ? 
1 1 1    3    3  -15 o   5.5540   0.5153   8.2760   0.2305   2.8310   1.0050 5.445000 1.031000 
1 1 1    3    3  -12 o   7.1490   0.1808   7.2510   0.2492   7.0470   0.2621 0.2034000 0.3617000 
1 1 1    3    3   -9 f   26.470   0.2817   26.580   0.4009   26.360   0.3959 0.2232000 0.5634000 
1 1 1    3    3   -6 o   51.000   0.7481   50.560   1.2950   51.440   0.7502 -0.8755000 1.496000 
1 1 1    3    3   -3 o   27.600   0.2870   27.720   0.4076   27.480   0.4042 0.2338000 0.5740000 
1 1 1    3    3    0 o   47.590   0.6029   47.710   0.8546   47.470   0.8506 0.2443000 1.206000 
1 1 1    3    3    3 o   21.400   0.2250   21.360   0.3176   21.430   0.3189 -0.7079000E-01 0.4501000 
1 1 1    3    3    6 o   53.760   0.7921   53.490   1.3740   54.030   0.7882 -0.5378000 1.584000 
1 1 1    3    3    9 o   22.880   0.2471   22.700   0.3466   23.050   0.3523 -0.3480000 0.4942000 
1 1 1    3    3   12 o   8.4560   0.1783   8.4180   0.2448   8.4930   0.2594 -0.7511000E-01 0.3566000 
1 1 1    3    3   15 o   3.6480   0.3997   3.2780   0.7451   4.0180   0.2893 -0.7396000 0.7993000 
1 1 1    3    3   18 o   2.9370   0.5424   2.3650   0.9995   3.5080   0.4215 -1.144000 1.085000 
1 1 1    3    3   21 o   5.4830   0.7181   3.2300   1.4020   7.7370   0.3125 -4.507000 1.436000 
1 1 1    3    3   24 o   3.0470   0.7142   2.5650   1.2600   3.5280   0.6733 -0.9628000 1.428000 
1 1 1    3    3   27 o   1.4510   0.5150   1.5180   0.7876   1.3830   0.6638 0.1353000 1.030000 
1 1 1    3    4  -25 o   1.2470   0.5882   1.2470   0.5882  ?   ?       ?      ? 
1 1 1    3    4  -22 o   2.4750   0.5545   2.7610   0.6670   2.1880   0.8859 0.5726000 1.109000 
1 1 1    3    4  -19 o   8.6960   0.6483   14.350   0.2990   3.0390   1.2620 11.32000 1.297000 
1 1 1    3    4  -16 o   12.190   0.2557   12.190   0.2557  ?   ?       ?      ? 
1 1 1    3    4  -13 f   16.680   0.2049   16.970   0.2866   16.400   0.2928 0.5744000 0.4097000 
1 1 1    3    4  -10 o   16.750   0.1939   16.830   0.2763   16.680   0.2720 0.1465000 0.3877000 
1 1 1    3    4   -7 o   50.740   0.5246   50.930   0.7445   50.560   0.7394 0.3693000 1.049000 
1 1 1    3    4   -4 o   32.600   0.3791   32.810   0.5907   32.390   0.4754 0.4122000 0.7583000 
1 1 1    3    4   -1 o   39.210   0.4048   38.640   0.5635   39.790   0.5813 -1.154000 0.8096000 
1 1 1    3    4    2 o   13.510   0.1492   13.600   0.2119   13.430   0.2101 0.1694000 0.2984000 
1 1 1    3    4    5 o   13.100   0.2109   13.040   0.2128   13.160   0.3641 -0.1206000 0.4217000 
1 1 1    3    4    8 o   53.490   0.5549   53.350   0.7825   53.630   0.7869 -0.2819000 1.110000 
1 1 1    3    4   11 f   13.980   0.1915   13.970   0.2938   13.980   0.2456 -0.1031000E-01 0.3830000 
1 1 1    3    4   14 o   8.2240   0.1761   8.1970   0.2711   8.2510   0.2249 -0.5377000E-01 0.3523000 
1 1 1    3    4   17 o   1.2900   0.5713  ?   ?    1.2900   0.5713      ?      ? 
1 1 1    3    4   20 o   6.4520   0.6019   4.0560   1.1690   8.8480   0.2893 -4.793000 1.204000 
1 1 1    3    4   23 o   2.6010   0.8535  ?   ?    2.6010   0.8535      ?      ? 
1 1 1    3    4   26 o   1.5270   0.5373   1.6010   0.8296   1.4520   0.6829 0.1490000 1.075000 
1 1 1    3    5  -26 o   1.7680   0.5944   1.7400   0.7519   1.7960   0.9209 -0.5634000E-01 1.189000 
1 1 1    3    5  -23 o   1.8570   0.7674   1.8570   0.7674  ?   ?       ?      ? 
1 1 1    3    5  -20 o   4.1350   0.5571   6.0160   0.3816   2.2540   1.0470 3.762000 1.114000 
1 1 1    3    5  -17 o   5.1400   0.4105   5.1400   0.4105  ?   ?       ?      ? 
1 1 1    3    5  -14 o   12.570   0.1959   12.510   0.2480   12.630   0.3035 -0.1178000 0.3919000 
1 1 1    3    5  -11 o   10.570   0.2185   10.480   0.2161   10.670   0.3797 -0.1892000 0.4369000 
1 1 1    3    5   -8 o   26.580   0.2824   26.520   0.3991   26.650   0.3996 -0.1279000 0.5648000 
1 1 1    3    5   -5 o   27.160   0.4042  ?   ?    27.160   0.4042      ?      ? 
1 1 1    3    5   -2 o   20.400   0.2165   20.040   0.3012   20.760   0.3111 -0.7141000 0.4331000 
1 1 1    3    5    1 o   14.410   0.1588   14.330   0.2235   14.480   0.2256 -0.1581000 0.3175000 
1 1 1    3    5    4 o   37.520   0.5510   37.520   0.5510  ?   ?       ?      ? 
1 1 1    3    5    7 o   22.020   0.2375   22.040   0.3353   21.990   0.3364 0.5846000E-01 0.4750000 
1 1 1    3    5   10 o   17.730   0.2025   17.960   0.2883   17.490   0.2845 0.4673000 0.4050000 
1 1 1    3    5   13 o   15.490   0.2132   15.370   0.3283   15.620   0.2723 -0.2488000 0.4265000 
1 1 1    3    5   16 o   5.0960   0.2219   5.2290   0.3369   4.9630   0.2888 0.2658000 0.4437000 
1 1 1    3    5   19 o   6.5460   0.4577   5.8260   0.8656   7.2670   0.2979 -1.441000 0.9155000 
1 1 1    3    5   22 o   2.1960   0.6458   2.2530   1.0400   2.1390   0.7664 0.1139000 1.292000 
1 1 1    3    5   25 o   1.8730   0.6879   2.4850   1.2340   1.2600   0.6079 1.226000 1.376000 
1 1 1    3    6  -27 o   1.0960   0.4043   1.0960   0.5717   1.0970   0.5718 -0.1412000E-02 0.8085000 
1 1 1    3    6  -24 o   1.9130   0.5840   2.0630   0.8104   1.7630   0.8413 0.3004000 1.168000 
1 1 1    3    6  -21 o   4.8050   0.4553   4.2230   0.6474   5.3860   0.6404 -1.162000 0.9106000 
1 1 1    3    6  -18 o   8.0800   0.2445   8.4330   0.2879   7.7260   0.3953 0.7071000 0.4890000 
1 1 1    3    6  -15 o   8.2260   0.1938   8.5360   0.2404   7.9170   0.3041 0.6186000 0.3876000 
1 1 1    3    6  -12 o   8.8610   0.1681   8.7890   0.2189   8.9340   0.2551 -0.1447000 0.3362000 
1 1 1    3    6   -9 o   4.3680   0.1497   4.1890   0.2179   4.5460   0.2055 -0.3569000 0.2995000 
1 1 1    3    6   -6 o   45.250   0.5243   45.470   0.6659   45.020   0.8100 0.4541000 1.049000 
1 1 1    3    6   -3 o   24.150   0.2840   24.230   0.3615   24.070   0.4380 0.1569000 0.5679000 
1 1 1    3    6    0 o   17.630   0.2326   17.740   0.3310   17.520   0.3268 0.2180000 0.4651000 
1 1 1    3    6    3 o   13.920   0.2788   13.920   0.2788  ?   ?       ?      ? 
1 1 1    3    6    6 o   28.570   0.3013   28.730   0.4283   28.410   0.4239 0.3193000 0.6026000 
1 1 1    3    6    9 o   30.880   0.3271   30.930   0.4628   30.830   0.4625 0.1016000 0.6543000 
1 1 1    3    6   12 o   5.6880   0.2321   5.7240   0.4085   5.6520   0.2204 0.7178000E-01 0.4642000 
1 1 1    3    6   15 o   21.460   0.2761   21.510   0.4281   21.410   0.3488 0.9655000E-01 0.5522000 
1 1 1    3    6   18 o   12.260   0.2748   12.130   0.4756   12.390   0.2753 -0.2584000 0.5495000 
1 1 1    3    6   21 o   2.6290   0.6582   2.6050   1.1060   2.6530   0.7136 -0.4841000E-01 1.316000 
1 1 1    3    6   24 o   2.5320   0.6418   2.0850   1.0040   2.9790   0.7994 -0.8943000 1.284000 
1 1 1    3    6   27 o   1.0910   0.4026   1.1020   0.5747   1.0810   0.5641 0.2124000E-01 0.8053000 
1 1 1    3    7  -25 o   1.3940   0.4856   1.1850   0.5739   1.6030   0.7835 -0.4176000 0.9712000 
1 1 1    3    7  -22 o   4.3610   0.5065   4.7190   0.4624   4.0020   0.9014 0.7163000 1.013000 
1 1 1    3    7  -19 o   4.3550   0.3703   4.3100   0.4634   4.4000   0.5779 -0.8983000E-01 0.7407000 
1 1 1    3    7  -16 o   5.9000   0.2341   6.1140   0.2829   5.6860   0.3731 0.4279000 0.4682000 
1 1 1    3    7  -13 o   16.860   0.2518   16.730   0.3580   16.990   0.3541 -0.2600000 0.5035000 
1 1 1    3    7  -10 o   7.4330   0.1581   7.3850   0.2462   7.4810   0.1984 -0.9595000E-01 0.3162000 
1 1 1    3    7   -7 o   19.890   0.2191   19.930   0.3117   19.840   0.3080 0.9428000E-01 0.4382000 
1 1 1    3    7   -4 o   6.6430   0.1234   6.5890   0.1632   6.6970   0.1851 -0.1079000 0.2468000 
1 1 1    3    7   -1 o   22.530   0.2389   22.550   0.3387   22.500   0.3370 0.4482000E-01 0.4778000 
1 1 1    3    7    2 o   31.030   0.3611   30.760   0.4530   31.310   0.5624 -0.5501000 0.7221000 
1 1 1    3    7    5 o   48.650   0.6194   50.740   0.9124   46.550   0.8380 4.186000 1.239000 
1 1 1    3    7    8 o   28.350   0.3011   28.360   0.4255   28.350   0.4261 0.3546000E-02 0.6022000 
1 1 1    3    7   11 o   7.0040   0.1994   7.0040   0.1994  ?   ?       ?      ? 
1 1 1    3    7   14 o   20.300   0.2629   20.180   0.4052   20.420   0.3350 -0.2364000 0.5258000 
1 1 1    3    7   17 o   3.0700   0.4751   3.6280   0.4858   2.5120   0.8166 1.116000 0.9502000 
1 1 1    3    7   20 o   2.3290   0.5230   2.6860   0.7735   1.9710   0.7041 0.7145000 1.046000 
1 1 1    3    7   23 o   2.7850   0.8318   2.4010   1.1040   3.1680   1.2450 -0.7664000 1.664000 
1 1 1    3    7   26 o   1.7530   0.5725   1.5970   0.8136   1.9100   0.8057 -0.3127000 1.145000 
1 1 1    3    8  -26 f   1.8320   0.5796   1.9560   0.8013   1.7070   0.8378 0.2487000 1.159000 
1 1 1    3    8  -23 o   6.1170   0.4606   6.9740   0.4173   5.2600   0.8213 1.714000 0.9212000 
1 1 1    3    8  -20 o   2.1310   0.5463   1.8710   0.7194   2.3910   0.8223 -0.5199000 1.093000 
1 1 1    3    8  -17 o   6.2590   0.2587   6.1440   0.3626   6.3750   0.3692 -0.2308000 0.5175000 
1 1 1    3    8  -14 o   10.450   0.1879   10.620   0.2436   10.280   0.2861 0.3337000 0.3758000 
1 1 1    3    8  -11 o   1.5750   0.3680   1.6950   0.5376   1.4560   0.5027 0.2390000 0.7360000 
1 1 1    3    8   -8 o   8.4130   0.1562   8.4940   0.1964   8.3320   0.2428 0.1615000 0.3123000 
1 1 1    3    8   -5 o   22.390   0.2718   22.540   0.4257   22.240   0.3381 0.3062000 0.5436000 
1 1 1    3    8   -2 o   33.220   0.3457   33.430   0.4918   33.000   0.4861 0.4322000 0.6915000 
1 1 1    3    8    1 o   29.360   0.3421   30.070   0.4444   28.650   0.5202 1.424000 0.6842000 
1 1 1    3    8    4 o   35.910   0.3736   36.070   0.5300   35.750   0.5268 0.3154000 0.7473000 
1 1 1    3    8    7 o   21.820   0.2381   21.870   0.3371   21.770   0.3364 0.1061000 0.4763000 
1 1 1    3    8   10 o   20.860   0.2594   20.770   0.3977   20.950   0.3332 -0.1826000 0.5188000 
1 1 1    3    8   13 o   11.210   0.1876   11.200   0.2884   11.220   0.2400 -0.2360000E-01 0.3752000 
1 1 1    3    8   16 o   13.130   0.2100   12.910   0.3220   13.360   0.2696 -0.4514000 0.4199000 
1 1 1    3    8   19 o   14.870   0.2387   14.700   0.3654   15.040   0.3072 -0.3368000 0.4774000 
1 1 1    3    8   22 o   2.3640   0.5975   2.2400   0.8965   2.4870   0.7902 -0.2462000 1.195000 
1 1 1    3    8   25 f   1.7000   0.5991   2.0780   1.0080   1.3220   0.6487 0.7565000 1.198000 
1 1 1    3    9  -24 o   2.4060   0.6546   2.2650   0.8541   2.5480   0.9924 -0.2831000 1.309000 
1 1 1    3    9  -21 o   3.0470   0.5185   3.6630   0.5015   2.4310   0.9077 1.233000 1.037000 
1 1 1    3    9  -18 o   11.410   0.2239   11.110   0.2845   11.700   0.3457 -0.5926000 0.4478000 
1 1 1    3    9  -15 o   8.4440   0.1946   8.3300   0.2524   8.5590   0.2963 -0.2290000 0.3892000 
1 1 1    3    9  -12 o   6.9580   0.1833   6.9660   0.2291   6.9490   0.2862 0.1703000E-01 0.3666000 
1 1 1    3    9   -9 o   10.290   0.1684   10.150   0.2626   10.430   0.2109 -0.2753000 0.3368000 
1 1 1    3    9   -6 o   37.220   0.4368   37.140   0.5494   37.290   0.6791 -0.1459000 0.8735000 
1 1 1    3    9   -3 o   31.750   0.3721   32.190   0.5828   31.310   0.4628 0.8765000 0.7442000 
1 1 1    3    9    0 o   13.190   0.1917   12.460   0.2505   13.920   0.2903 -1.454000 0.3834000 
1 1 1    3    9    3 o   37.450   0.4792   37.300   0.6752   37.610   0.6803 -0.3137000 0.9584000 
1 1 1    3    9    6 f   15.300   0.2263   14.740   0.3070   15.860   0.3324 -1.121000 0.4525000 
1 1 1    3    9    9 o   11.580   0.1576   11.510   0.2174   11.660   0.2283 -0.1516000 0.3152000 
1 1 1    3    9   12 o   4.7850   0.2089   4.8120   0.3161   4.7580   0.2732 0.5437000E-01 0.4178000 
1 1 1    3    9   15 o   16.100   0.2295   16.160   0.3551   16.030   0.2909 0.1377000 0.4591000 
1 1 1    3    9   18 o   3.6590   0.3586   3.8770   0.5208   3.4410   0.4930 0.4359000 0.7171000 
1 1 1    3    9   21 o   6.0160   0.3234   5.8730   0.4847   6.1600   0.4282 -0.2876000 0.6467000 
1 1 1    3    9   24 o   5.3720   0.6865   3.1910   1.2930   7.5540   0.4604 -4.363000 1.373000 
1 1 1    3   10  -25 o   1.7740   0.5813   1.3830   0.6520   2.1640   0.9625 -0.7817000 1.163000 
1 1 1    3   10  -22 o   8.1680   0.3677   8.1680   0.3677  ?   ?       ?      ? 
1 1 1    3   10  -19 o   7.3770   0.2513   7.1640   0.3317   7.5900   0.3776 -0.4253000 0.5026000 
1 1 1    3   10  -16 o   5.3850   0.5531   8.4810   0.2680   2.2900   1.0730 6.191000 1.106000 
1 1 1    3   10  -13 o   9.3750   0.1858   9.1130   0.2395   9.6370   0.2841 -0.5245000 0.3716000 
1 1 1    3   10  -10 o   1.3330   0.3542   1.3590   0.4979   1.3080   0.5039 0.5130000E-01 0.7083000 
1 1 1    3   10   -7 o   32.860   0.3476   32.890   0.4930   32.830   0.4902 0.6227000E-01 0.6952000 
1 1 1    3   10   -4 o   30.910   0.3251   31.160   0.4637   30.660   0.4557 0.5006000 0.6502000 
1 1 1    3   10   -1 o   41.540   0.4828   41.730   0.7518   41.350   0.6061 0.3869000 0.9657000 
1 1 1    3   10    2 f   41.510   0.5280   39.670   0.7151   43.350   0.7770 -3.677000 1.056000 
1 1 1    3   10    5 o   26.440   0.3159   26.860   0.4037   26.010   0.4861 0.8425000 0.6318000 
1 1 1    3   10    8 o   14.940   0.1807   15.050   0.2542   14.840   0.2570 0.2150000 0.3614000 
1 1 1    3   10   11 o   17.020   0.2553   17.140   0.3590   16.910   0.3630 0.2266000 0.5105000 
1 1 1    3   10   14 f   5.6790   0.2086   5.9680   0.3120   5.3890   0.2769 0.5785000 0.4171000 
1 1 1    3   10   17 o   8.5920   0.3057   9.2160   0.3282   7.9680   0.5159 1.247000 0.6115000 
1 1 1    3   10   20 o   8.9150   0.3434   9.4230   0.5446   8.4080   0.4184 1.015000 0.6868000 
1 1 1    3   10   23 o   5.8260   0.4804   6.2340   0.6344   5.4190   0.7217 0.8154000 0.9609000 
1 1 1    3   10   26 o   1.2610   0.4472   1.3550   0.6808   1.1670   0.5801 0.1886000 0.8945000 
1 1 1    3   11  -26 o   1.0360   0.5383  ?   ?    1.0360   0.5383      ?      ? 
1 1 1    3   11  -23 f   4.4010   0.5062   4.3690   0.5647   4.4330   0.8403 -0.6395000E-01 1.012000 
1 1 1    3   11  -20 o   6.5450   0.2743   6.5340   0.3172   6.5550   0.4477 -0.2100000E-01 0.5487000 
1 1 1    3   11  -17 o   1.8030   0.4471   2.3220   0.6706   1.2830   0.5916 1.039000 0.8943000 
1 1 1    3   11  -14 o   8.9300   0.1970   8.8020   0.2561   9.0590   0.2993 -0.2570000 0.3940000 
1 1 1    3   11  -11 o   1.9640   0.3739   1.4850   0.5390   2.4420   0.5184 -0.9568000 0.7478000 
1 1 1    3   11   -8 o   2.8630   0.2437   2.9310   0.3665   2.7960   0.3214 0.1344000 0.4874000 
1 1 1    3   11   -5 o   16.010   0.1853   16.000   0.2633   16.030   0.2609 -0.3707000E-01 0.3707000 
1 1 1    3   11   -2 o   9.3300   0.1278   9.1520   0.1799   9.5070   0.1816 -0.3549000 0.2556000 
1 1 1    3   11    1 o   44.210   0.4590   45.090   0.6617   43.330   0.6364 1.756000 0.9181000 
1 1 1    3   11    4 o   48.260   0.5021   48.070   0.7062   48.450   0.7139 -0.3788000 1.004000 
1 1 1    3   11    7 o   20.480   0.2569   21.130   0.3307   19.830   0.3933 1.297000 0.5138000 
1 1 1    3   11   10 o   28.900   0.3545   28.640   0.4393   29.160   0.5565 -0.5204000 0.7090000 
1 1 1    3   11   13 o   9.6170   0.1897   9.5710   0.2893   9.6630   0.2454 -0.9187000E-01 0.3793000 
1 1 1    3   11   16 o   9.0950   0.4916   9.0950   0.4916  ?   ?       ?      ? 
1 1 1    3   11   19 o   2.1870   0.5280   2.5860   0.7944   1.7880   0.6957 0.7979000 1.056000 
1 1 1    3   11   22 o   3.0190   0.6644   2.8600   1.0510   3.1770   0.8129 -0.3167000 1.329000 
1 1 1    3   11   25 o   1.5150   0.5153   1.4730   0.7193   1.5560   0.7381 -0.8354000E-01 1.031000 
1 1 1    3   12  -24 o   2.4610   0.6015   3.0520   0.8533   1.8690   0.8479 1.184000 1.203000 
1 1 1    3   12  -21 o   2.8290   0.5717   2.8380   0.7255   2.8200   0.8837 0.1784000E-01 1.143000 
1 1 1    3   12  -18 o   15.880   0.2491   15.890   0.3196   15.860   0.3821 0.2502000E-01 0.4981000 
1 1 1    3   12  -15 o   17.840   0.2763   17.810   0.3960   17.870   0.3854 -0.5804000E-01 0.5526000 
1 1 1    3   12  -12 o   3.7360   0.2742   3.6180   0.3541   3.8540   0.4187 -0.2350000 0.5483000 
1 1 1    3   12   -9 o   19.410   0.2478   19.360   0.3173   19.470   0.3808 -0.1033000 0.4956000 
1 1 1    3   12   -6 f   6.8220   0.1643   7.0890   0.1950   6.5550   0.2646 0.5346000 0.3287000 
1 1 1    3   12   -3 o   23.400   0.2860   23.570   0.4492   23.220   0.3541 0.3460000 0.5720000 
1 1 1    3   12    0 o   25.360   0.2707   25.510   0.3846   25.210   0.3811 0.3029000 0.5414000 
1 1 1    3   12    3 o   20.870   0.2293   20.700   0.3212   21.040   0.3274 -0.3342000 0.4587000 
1 1 1    3   12    6 o   23.360   0.3142   24.200   0.4507   22.510   0.4379 1.693000 0.6283000 
1 1 1    3   12    9 o   12.140   0.2198   11.920   0.2277   12.360   0.3760 -0.4424000 0.4396000 
1 1 1    3   12   12 o   3.8140   0.3700   3.9080   0.6583   3.7200   0.3378 0.1886000 0.7399000 
1 1 1    3   12   15 o   10.480   0.2035   10.420   0.3130   10.540   0.2602 -0.1160000 0.4070000 
1 1 1    3   12   18 o   10.690   0.2243   10.900   0.3417   10.480   0.2906 0.4236000 0.4486000 
1 1 1    3   12   21 o   3.7500   0.5150   5.0400   0.5650   2.4600   0.8612 2.580000 1.030000 
1 1 1    3   12   24 o   1.9420   0.5830   2.1740   0.8968   1.7090   0.7452 0.4649000 1.166000 
1 1 1    3   13  -25 f   1.3010   0.4560   1.2410   0.6044   1.3610   0.6831 -0.1194000 0.9121000 
1 1 1    3   13  -22 o   3.2130   0.5880   3.7270   0.6870   2.6980   0.9544 1.029000 1.176000 
1 1 1    3   13  -19 o   8.6700   0.2343   8.4270   0.2848   8.9130   0.3720 -0.4864000 0.4685000 
1 1 1    3   13  -16 o   3.0200   0.4650   3.1060   0.6376   2.9330   0.6770 0.1725000 0.9300000 
1 1 1    3   13  -13 o   15.430   0.2540   15.440   0.3693   15.430   0.3488 0.7710000E-02 0.5080000 
1 1 1    3   13  -10 o   19.790   0.2322   19.930   0.3321   19.660   0.3247 0.2690000 0.4645000 
1 1 1    3   13   -7 o   9.0490   0.2301   9.3640   0.4131   8.7340   0.2028 0.6299000 0.4602000 
1 1 1    3   13   -4 o   16.240   0.1884   16.370   0.2700   16.100   0.2628 0.2699000 0.3768000 
1 1 1    3   13   -1 o   23.980   0.2588   24.270   0.3700   23.700   0.3618 0.5667000 0.5175000 
1 1 1    3   13    2 o   32.710   0.3450   32.850   0.4901   32.580   0.4858 0.2777000 0.6901000 
1 1 1    3   13    5 o   26.300   0.4106   26.780   0.4078   25.820   0.7128 0.9639000 0.8212000 
1 1 1    3   13    8 o   8.1550   0.1701   8.2300   0.2495   8.0800   0.2313 0.1504000 0.3402000 
1 1 1    3   13   11 o   5.9000   0.2351   5.5850   0.3348   6.2150   0.3303 -0.6300000 0.4703000 
1 1 1    3   13   14 o   11.730   0.2048   11.500   0.3133   11.960   0.2640 -0.4552000 0.4097000 
1 1 1    3   13   17 o   10.450   0.3088   10.250   0.5181   10.650   0.3361 -0.3918000 0.6176000 
1 1 1    3   13   20 o   4.8440   0.3973   5.2130   0.5347   4.4750   0.5878 0.7376000 0.7946000 
1 1 1    3   13   23 o   4.0730   0.6535   3.0820   1.1790   5.0640   0.5634 -1.982000 1.307000 
1 1 1    3   14  -23 o   2.3740   0.5842   2.7210   0.7723   2.0260   0.8768 0.6944000 1.168000 
1 1 1    3   14  -20 o   7.1020   0.2941   7.3490   0.3327   6.8550   0.4850 0.4944000 0.5882000 
1 1 1    3   14  -17 o   4.7610   0.3290   4.3070   0.4746   5.2150   0.4557 -0.9076000 0.6579000 
1 1 1    3   14  -14 f   3.8040   0.3434   3.7970   0.4878   3.8110   0.4835 -0.1418000E-01 0.6868000 
1 1 1    3   14  -11 o   6.0270   0.2118   5.8890   0.2761   6.1650   0.3211 -0.2760000 0.4235000 
1 1 1    3   14   -8 o   8.0570   0.2142   8.0570   0.2142  ?   ?       ?      ? 
1 1 1    3   14   -5 o   12.010   0.1584   12.060   0.2290   11.950   0.2189 0.1146000 0.3168000 
1 1 1    3   14   -2 o   5.1910   0.1187   5.3560   0.1695   5.0260   0.1660 0.3298000 0.2373000 
1 1 1    3   14    1 o   5.7450   0.1214   5.8650   0.1588   5.6260   0.1837 0.2391000 0.2428000 
1 1 1    3   14    4 o   16.260   0.2300   15.480   0.3182   17.050   0.3322 -1.562000 0.4600000 
1 1 1    3   14    7 o   11.820   0.1767   11.600   0.2283   12.040   0.2697 -0.4384000 0.3534000 
1 1 1    3   14   10 o   11.630   0.1873   11.640   0.3064   11.620   0.2155 0.1759000E-01 0.3746000 
1 1 1    3   14   13 o   11.240   0.2149   10.830   0.3056   11.650   0.3023 -0.8204000 0.4298000 
1 1 1    3   14   19 o   11.600   0.2415   11.980   0.3709   11.220   0.3094 0.7605000 0.4830000 
1 1 1    3   14   22 o   2.9080   0.6189   3.5780   0.8559   2.2390   0.8943 1.339000 1.238000 
1 1 1    3   14   25 o   1.3540   0.4687   1.4130   0.6936   1.2960   0.6307 0.1171000 0.9374000 
1 1 1    3   15  -24 o   1.7930   0.5683   1.7870   0.7828   1.7990   0.8240 -0.1181000E-01 1.137000 
1 1 1    3   15  -21 o   3.5040   0.6586   3.5040   0.6586  ?   ?       ?      ? 
1 1 1    3   15  -18 o   10.020   0.2486   9.7890   0.3248   10.260   0.3764 -0.4685000 0.4972000 
1 1 1    3   15  -15 o   9.5270   0.2411   9.5150   0.3386   9.5390   0.3432 -0.2456000E-01 0.4822000 
1 1 1    3   15  -12 o   1.6670   0.4156   1.2400   0.5372   2.0940   0.6343 -0.8538000 0.8312000 
1 1 1    3   15   -9 o   2.1390   0.3882   2.1000   0.5042   2.1770   0.5904 -0.7757000E-01 0.7764000 
1 1 1    3   15   -6 o   11.720   0.1772   11.720   0.2299   11.720   0.2697 -0.2528000E-02 0.3544000 
1 1 1    3   15   -3 o   16.910   0.2154   16.970   0.2783   16.860   0.3287 0.1083000 0.4307000 
1 1 1    3   15    0 o   6.5950   0.1268   6.6600   0.1899   6.5290   0.1681 0.1312000 0.2536000 
1 1 1    3   15    3 o   11.610   0.1535   11.550   0.2153   11.680   0.2190 -0.1279000 0.3070000 
1 1 1    3   15    6 o   14.970   0.2014   14.780   0.2572   15.150   0.3099 -0.3637000 0.4027000 
1 1 1    3   15    9 o   8.3960   0.2842   8.2780   0.5317   8.5150   0.2011 -0.2374000 0.5685000 
1 1 1    3   15   12 o   3.5080   0.3935  ?   ?    3.5080   0.3935      ?      ? 
1 1 1    3   15   15 o   1.6170   0.6668  ?   ?    1.6170   0.6668      ?      ? 
1 1 1    3   15   18 o   3.9970   0.3900   4.4020   0.5455   3.5920   0.5575 0.8096000 0.7800000 
1 1 1    3   15   21 o   2.3290   0.6416   2.3920   0.9895   2.2660   0.8171 0.1260000 1.283000 
1 1 1    3   15   24 o   1.6450   0.5313   1.5030   0.7223   1.7870   0.7794 -0.2837000 1.063000 
1 1 1    3   16  -22 f   2.3360   0.6089   2.2190   0.7966   2.4530   0.9211 -0.2341000 1.218000 
1 1 1    3   16  -19 o   2.1620   0.5588   2.2830   0.7532   2.0400   0.8257 0.2424000 1.118000 
1 1 1    3   16  -16 o   9.1630   0.2578   9.1110   0.3684   9.2140   0.3607 -0.1035000 0.5156000 
1 1 1    3   16  -13 o   7.0570   0.3816   6.9960   0.6833   7.1180   0.3397 -0.1219000 0.7631000 
1 1 1    3   16  -10 o   8.6430   0.2384   8.6430   0.2384  ?   ?       ?      ? 
1 1 1    3   16   -7 o   13.230   0.2588   12.950   0.4540   13.500   0.2485 -0.5536000 0.5175000 
1 1 1    3   16   -4 o   14.370   0.2115   14.590   0.3061   14.150   0.2921 0.4441000 0.4231000 
1 1 1    3   16   -1 o   4.7700   0.1686   4.6460   0.1569   4.8930   0.2986 -0.2473000 0.3373000 
1 1 1    3   16    2 o   11.530   0.1517   11.580   0.2128   11.480   0.2161 0.9179000E-01 0.3033000 
1 1 1    3   16    5 o   22.000   0.3053   22.070   0.4423   21.930   0.4209 0.1351000 0.6106000 
1 1 1    3   16    8 o   20.270   0.2477   20.020   0.4020   20.530   0.2895 -0.5140000 0.4954000 
1 1 1    3   16   11 o   9.3130   0.2081   9.6470   0.3046   8.9780   0.2838 0.6695000 0.4163000 
1 1 1    3   16   14 o   11.170   0.2791   12.080   0.4392   10.260   0.3444 1.811000 0.5581000 
1 1 1    3   16   17 o   6.8590   0.2933   7.7500   0.3692   5.9680   0.4559 1.782000 0.5867000 
1 1 1    3   16   20 o   5.5760   0.3500   5.6810   0.5235   5.4710   0.4646 0.2105000 0.6999000 
1 1 1    3   16   23 o   1.4040   0.4734   1.1730   0.5862   1.6360   0.7436 -0.4630000 0.9469000 
1 1 1    3   17  -23 f   1.5900   0.5216   1.5470   0.7016   1.6340   0.7719 -0.8774000E-01 1.043000 
1 1 1    3   17  -20 f   1.9440   0.5803   2.0340   0.7662   1.8550   0.8717 0.1785000 1.161000 
1 1 1    3   17  -17 o   2.1370   0.5643   2.0960   0.6679   2.1780   0.9097 -0.8225000E-01 1.129000 
1 1 1    3   17  -14 o   8.1290   0.3103   8.1290   0.3103  ?   ?       ?      ? 
1 1 1    3   17  -11 o   12.400   0.2233   12.440   0.3057   12.370   0.3256 0.6810000E-01 0.4466000 
1 1 1    3   17   -8 o   10.950   0.1721   11.050   0.2379   10.840   0.2489 0.2121000 0.3443000 
1 1 1    3   17   -5 o   3.3730   0.1975   3.4110   0.2737   3.3350   0.2847 0.7586000E-01 0.3950000 
1 1 1    3   17   -2 o   13.470   0.1833   13.590   0.2407   13.360   0.2765 0.2320000 0.3665000 
1 1 1    3   17    1 o   13.770   0.1843   13.650   0.2772   13.880   0.2431 -0.2218000 0.3687000 
1 1 1    3   17    4 f   11.620   0.1722   11.320   0.2192   11.910   0.2656 -0.5971000 0.3444000 
1 1 1    3   17    7 o   20.970   0.2686   20.770   0.4125   21.180   0.3443 -0.4052000 0.5373000 
1 1 1    3   17   10 o   5.6640   0.2596   6.2310   0.3560   5.0980   0.3780 1.133000 0.5192000 
1 1 1    3   17   13 o   12.690   0.2787   12.890   0.4532   12.490   0.3246 0.3961000 0.5575000 
1 1 1    3   17   16 o   8.6660   0.4903  ?   ?    8.6660   0.4903      ?      ? 
1 1 1    3   17   19 o   4.3330   0.4446   4.4180   0.6762   4.2480   0.5773 0.1707000 0.8892000 
1 1 1    3   17   22 o   1.9550   0.6130   1.8500   0.8762   2.0610   0.8574 -0.2109000 1.226000 
1 1 1    3   18  -21 o   4.4260   0.6245   5.7860   0.4752   3.0660   1.1550 2.720000 1.249000 
1 1 1    3   18  -18 o   3.4080   0.5171   3.8060   0.5739   3.0090   0.8603 0.7974000 1.034000 
1 1 1    3   18  -15 o   1.7000   0.5019   1.4390   0.6425   1.9610   0.7712 -0.5212000 1.004000 
1 1 1    3   18  -12 o   12.940   0.2412   13.160   0.3405   12.720   0.3418 0.4486000 0.4824000 
1 1 1    3   18   -9 o   4.7640   0.2481   4.7160   0.2939   4.8130   0.3998 -0.9710000E-01 0.4962000 
1 1 1    3   18   -6 o   10.280   0.1915   10.530   0.2319   10.020   0.3049 0.5094000 0.3831000 
1 1 1    3   18   -3 o   11.000   0.1518   11.110   0.2202   10.880   0.2091 0.2293000 0.3036000 
1 1 1    3   18    0 o   14.290   0.2633   14.450   0.2484   14.120   0.4642 0.3364000 0.5265000 
1 1 1    3   18    3 o   6.5940   0.1378   6.6710   0.1870   6.5170   0.2025 0.1546000 0.2756000 
1 1 1    3   18    6 o   7.0810   0.1700   7.0970   0.2558   7.0650   0.2240 0.3243000E-01 0.3400000 
1 1 1    3   18    9 o   9.5110   0.1995   9.2860   0.3179   9.7360   0.2410 -0.4501000 0.3989000 
1 1 1    3   18   12 o   4.0110   0.3880  ?   ?    4.0110   0.3880      ?      ? 
1 1 1    3   18   15 o   5.7410   0.4006   7.3630   0.5963   4.1200   0.5350 3.243000 0.8011000 
1 1 1    3   18   18 o   11.650   0.2765   11.550   0.3871   11.760   0.3948 -0.2095000 0.5529000 
1 1 1    3   18   21 o   2.7380   0.6782   2.8130   0.9307   2.6640   0.9868 0.1483000 1.356000 
1 1 1    3   19  -22 o   2.2180   0.5833   2.5880   0.8201   1.8480   0.8298 0.7403000 1.167000 
1 1 1    3   19  -19 o   6.8820   0.3791   7.3570   0.5119   6.4080   0.5592 0.9490000 0.7582000 
1 1 1    3   19  -16 o   4.6650   0.3434   4.3690   0.3984   4.9610   0.5595 -0.5917000 0.6868000 
1 1 1    3   19  -13 f   3.2710   0.5528   3.4840   0.7676   3.0570   0.7957 0.4262000 1.106000 
1 1 1    3   19  -10 o   1.5270   0.4332   1.4560   0.5748   1.5970   0.6482 -0.1413000 0.8664000 
1 1 1    3   19   -7 o   7.8310   0.2110   8.1340   0.3305   7.5280   0.2623 0.6055000 0.4219000 
1 1 1    3   19   -4 f   10.470   0.1672   10.290   0.2567   10.640   0.2142 -0.3432000 0.3343000 
1 1 1    3   19   -1 o   19.450   0.2567   19.420   0.3136   19.470   0.4066 -0.5376000E-01 0.5134000 
1 1 1    3   19    2 o   16.180   0.1940   16.080   0.2715   16.280   0.2773 -0.2061000 0.3881000 
1 1 1    3   19    5 o   9.6490   0.2726   9.7150   0.4978   9.5820   0.2223 0.1337000 0.5452000 
1 1 1    3   19    8 f   12.510   0.2078   12.550   0.3309   12.470   0.2514 0.7724000E-01 0.4155000 
1 1 1    3   19   11 o   5.3180   0.3482  ?   ?    5.3180   0.3482      ?      ? 
1 1 1    3   19   14 o   6.5230   0.2673   6.9150   0.3865   6.1310   0.3695 0.7849000 0.5347000 
1 1 1    3   19   17 o   4.7440   0.4484   4.5460   0.6141   4.9430   0.6536 -0.3973000 0.8968000 
1 1 1    3   19   20 o   2.1180   0.6317   2.1380   0.9401   2.0990   0.8440 0.3924000E-01 1.263000 
1 1 1    3   19   23 o   1.4660   0.4938   1.4710   0.7084   1.4620   0.6882 0.9345000E-02 0.9876000 
1 1 1    3   20  -23 o   1.3890   0.4946   1.2640   0.6335   1.5150   0.7597 -0.2513000 0.9891000 
1 1 1    3   20  -20 o   2.0090   0.5579   2.4980   0.8479   1.5200   0.7254 0.9778000 1.116000 
1 1 1    3   20  -17 o   6.8280   0.3117   6.6660   0.3724   6.9900   0.4999 -0.3246000 0.6234000 
1 1 1    3   20  -14 o   6.1910   0.2606   6.0330   0.2958   6.3490   0.4292 -0.3158000 0.5213000 
1 1 1    3   20  -11 o   8.2090   0.2454   8.4100   0.3201   8.0080   0.3719 0.4023000 0.4908000 
1 1 1    3   20   -8 o   5.2830   0.2251   5.4510   0.2831   5.1150   0.3502 0.3359000 0.4503000 
1 1 1    3   20   -5 o   13.970   0.2137   14.360   0.2654   13.590   0.3350 0.7670000 0.4273000 
1 1 1    3   20   -2 o   15.990   0.2437   16.310   0.3303   15.670   0.3585 0.6383000 0.4875000 
1 1 1    3   20    1 o   11.040   0.1663   10.790   0.2100   11.290   0.2579 -0.5032000 0.3326000 
1 1 1    3   20    4 o   11.880   0.1816   11.860   0.2755   11.900   0.2368 -0.3579000E-01 0.3633000 
1 1 1    3   20    7 o   15.820   0.2197   15.840   0.3653   15.790   0.2442 0.4327000E-01 0.4394000 
1 1 1    3   20   10 o   13.170   0.2255   13.400   0.3561   12.950   0.2769 0.4463000 0.4511000 
1 1 1    3   20   13 o   7.4810   0.3115  ?   ?    7.4810   0.3115      ?      ? 
1 1 1    3   20   16 o   5.4450   0.3820   5.5660   0.6280   5.3240   0.4351 0.2423000 0.7640000 
1 1 1    3   20   19 o   2.8010   0.6612   3.3670   1.0210   2.2340   0.8401 1.133000 1.322000 
1 1 1    3   20   22 o   1.3150   0.4606   1.2860   0.6379   1.3450   0.6647 -0.5827000E-01 0.9213000 
1 1 1    3   21  -21 o   4.6780   0.4691   4.6550   0.5467   4.7010   0.7625 -0.4587000E-01 0.9382000 
1 1 1    3   21  -18 f   5.8320   0.4389   5.0510   0.6790   6.6130   0.5562 -1.562000 0.8777000 
1 1 1    3   21  -15 o   11.670   0.2369   11.620   0.2790   11.710   0.3829 -0.9615000E-01 0.4737000 
1 1 1    3   21  -12 o   13.660   0.2610   13.720   0.3511   13.600   0.3863 0.1143000 0.5220000 
1 1 1    3   21   -9 o   2.4250   0.4119   3.0960   0.4600   1.7530   0.6833 1.343000 0.8237000 
1 1 1    3   21   -6 o   1.5490   0.3920   1.1670   0.4957   1.9320   0.6075 -0.7653000 0.7840000 
1 1 1    3   21   -3 f   25.440   0.2817   25.600   0.4007   25.270   0.3960 0.3285000 0.5634000 
1 1 1    3   21    0 o   14.690   0.2157   14.590   0.2527   14.800   0.3497 -0.2073000 0.4314000 
1 1 1    3   21    3 o   15.710   0.1937   15.490   0.2690   15.920   0.2787 -0.4323000 0.3873000 
1 1 1    3   21    6 o   3.1760   0.3419   3.2280   0.5879   3.1240   0.3491 0.1039000 0.6837000 
1 1 1    3   21    9 f   17.750   0.2550   17.180   0.3940   18.330   0.3239 -1.144000 0.5100000 
1 1 1    3   21   12 o   6.4510   0.3109   6.4670   0.5362   6.4360   0.3149 0.3107000E-01 0.6218000 
1 1 1    3   21   15 o   6.9380   0.4149  ?   ?    6.9380   0.4149      ?      ? 
1 1 1    3   21   18 o   4.4020   0.4592   4.6810   0.6575   4.1230   0.6413 0.5580000 0.9185000 
1 1 1    3   21   21 o   1.4670   0.4946   1.4990   0.7149   1.4360   0.6836 0.6382000E-01 0.9891000 
1 1 1    3   22  -22 o   1.4070   0.4822   1.3030   0.6254   1.5110   0.7342 -0.2084000 0.9645000 
1 1 1    3   22  -19 o   3.0570   0.6775   2.7830   0.9563   3.3320   0.9599 -0.5492000 1.355000 
1 1 1    3   22  -16 o   4.1600   0.4384   4.0650   0.4866   4.2560   0.7294 -0.1915000 0.8768000 
1 1 1    3   22  -13 o   2.6350   0.5269   2.7660   0.6428   2.5040   0.8351 0.2620000 1.054000 
1 1 1    3   22  -10 o   13.290   0.3043   13.390   0.2815   13.190   0.5396 0.2027000 0.6086000 
1 1 1    3   22   -7 o   10.170   0.2101   10.250   0.2436   10.080   0.3423 0.1696000 0.4201000 
1 1 1    3   22   -4 o   16.430   0.2353   16.510   0.2867   16.340   0.3732 0.1618000 0.4706000 
1 1 1    3   22   -1 o   8.8430   0.2279   9.0080   0.3210   8.6770   0.3235 0.3314000 0.4557000 
1 1 1    3   22    2 o   3.6780   0.1562   3.8150   0.2194   3.5420   0.2225 0.2727000 0.3125000 
1 1 1    3   22    5 o   11.350   0.2567   11.500   0.4534   11.200   0.2408 0.3049000 0.5134000 
1 1 1    3   22   11 o   9.4020   0.3171  ?   ?    9.4020   0.3171      ?      ? 
1 1 1    3   22   14 o   7.0820   0.2715   6.9620   0.4514   7.2020   0.3017 -0.2399000 0.5430000 
1 1 1    3   22   17 o   2.2300   0.6069   2.5000   0.8862   1.9590   0.8296 0.5409000 1.214000 
1 1 1    3   22   20 o   1.4560   0.5028   1.4440   0.7219   1.4680   0.7000 -0.2438000E-01 1.006000 
1 1 1    3   23  -20 o   2.9230   0.6600   2.4560   0.8930   3.3910   0.9721 -0.9351000 1.320000 
1 1 1    3   23  -17 o   2.1820   0.6121   1.9470   0.7674   2.4160   0.9538 -0.4690000 1.224000 
1 1 1    3   23  -14 o   6.2920   0.2910   6.2850   0.3075   6.2990   0.4941 -0.1413000E-01 0.5820000 
1 1 1    3   23  -11 o   9.8380   0.2339   9.9640   0.2375   9.7120   0.4031 0.2517000 0.4679000 
1 1 1    3   23   -8 o   10.620   0.2303   10.630   0.3006   10.610   0.3491 0.2483000E-01 0.4607000 
1 1 1    3   23   -5 o   12.000   0.2115   12.000   0.2470   12.010   0.3433 -0.1144000E-01 0.4229000 
1 1 1    3   23   -2 o   9.7990   0.2565   9.9200   0.2073   9.6770   0.4694 0.2434000 0.5131000 
1 1 1    3   23    1 o   28.720   0.4453   28.690   0.8051   28.750   0.3808 -0.5696000E-01 0.8906000 
1 1 1    3   23    4 o   22.130   0.2753   21.980   0.4567   22.280   0.3074 -0.2953000 0.5505000 
1 1 1    3   23    7 o   13.480   0.2131   13.210   0.3554   13.760   0.2351 -0.5552000 0.4262000 
1 1 1    3   23   10 o   5.5010   0.3122  ?   ?    5.5010   0.3122      ?      ? 
1 1 1    3   23   13 o   9.7950   0.2377   9.7720   0.3978   9.8180   0.2602 -0.4588000E-01 0.4753000 
1 1 1    3   23   16 o   6.2990   0.3289   6.5280   0.5138   6.0700   0.4108 0.4583000 0.6578000 
1 1 1    3   23   19 o   1.7490   0.5472   2.0440   0.8615   1.4540   0.6748 0.5902000 1.094000 
1 1 1    3   24  -21 o   1.6200   0.5467   1.7680   0.8065   1.4720   0.7383 0.2961000 1.093000 
1 1 1    3   24  -18 o   1.9960   0.5878   1.6040   0.7041   2.3890   0.9415 -0.7850000 1.176000 
1 1 1    3   24  -15 o   6.3150   0.3182   6.1790   0.3342   6.4510   0.5416 -0.2719000 0.6364000 
1 1 1    3   24  -12 o   5.6200   0.3178   5.6920   0.2830   5.5470   0.5692 0.1449000 0.6356000 
1 1 1    3   24   -9 o   10.840   0.2158   10.840   0.2158  ?   ?       ?      ? 
1 1 1    3   24   -6 o   7.0600   0.3100   7.3440   0.1914   6.7750   0.5897 0.5689000 0.6200000 
1 1 1    3   24   -3 o   15.680   0.2363   16.230   0.2998   15.130   0.3653 1.101000 0.4726000 
1 1 1    3   24    0 o   16.820   0.2735   16.930   0.3882   16.720   0.3854 0.2097000 0.5470000 
1 1 1    3   24    3 o   9.3550   0.1915   9.0910   0.3343   9.6190   0.1868 -0.5285000 0.3830000 
1 1 1    3   24    6 o   17.880   0.2415   17.980   0.4040   17.770   0.2647 0.2087000 0.4830000 
1 1 1    3   24    9 o   10.250   0.2221   9.9460   0.3671   10.550   0.2503 -0.6004000 0.4443000 
1 1 1    3   24   12 o   7.7960   0.3643   8.0150   0.6712   7.5770   0.2835 0.4380000 0.7286000 
1 1 1    3   24   15 o   3.8370   0.5006   3.6850   0.8470   3.9890   0.5337 -0.3032000 1.001000 
1 1 1    3   24   18 o   1.8490   0.5597   1.7540   0.7890   1.9440   0.7940 -0.1899000 1.119000 
1 1 1    3   24   21 o   1.3900   0.4810   1.4900   0.7163   1.2900   0.6420 0.1998000 0.9619000 
1 1 1    3   25  -19 o   1.4140   0.4856   1.3900   0.6709   1.4380   0.7023 -0.4796000E-01 0.9713000 
1 1 1    3   25  -16 o   8.7170   0.4456   9.2870   0.3367   8.1470   0.8252 1.141000 0.8912000 
1 1 1    3   25  -13 o   6.4860   0.4230   6.2820   0.3958   6.6890   0.7476 -0.4067000 0.8460000 
1 1 1    3   25  -10 o   14.380   0.2401   14.820   0.2778   13.950   0.3916 0.8717000 0.4801000 
1 1 1    3   25   -7 o   8.7390   0.3053   8.6480   0.2524   8.8300   0.5560 -0.1815000 0.6106000 
1 1 1    3   25   -4 o   11.880   0.2026   11.660   0.1919   12.100   0.3568 -0.4364000 0.4052000 
1 1 1    3   25   -1 o   9.4330   0.2452   9.4330   0.3500   9.4340   0.3436 -0.1444000E-02 0.4904000 
1 1 1    3   25    2 o   6.1380   0.2102   6.0270   0.3855   6.2500   0.1677 -0.2223000 0.4203000 
1 1 1    3   25    5 o   11.900   0.2170   12.090   0.3497   11.720   0.2571 0.3703000 0.4341000 
1 1 1    3   25    8 o   19.820   0.2752   20.350   0.4450   19.290   0.3238 1.064000 0.5503000 
1 1 1    3   25   11 o   10.380   0.3700   10.680   0.6027   10.080   0.4293 0.5970000 0.7399000 
1 1 1    3   25   14 o   5.6530   0.3437   6.4730   0.5340   4.8330   0.4328 1.640000 0.6873000 
1 1 1    3   25   17 o   1.8650   0.5713   1.8390   0.8588   1.8920   0.7537 -0.5364000E-01 1.143000 
1 1 1    3   25   20 o   1.2830   0.4463   1.3970   0.6797   1.1700   0.5786 0.2277000 0.8927000 
1 1 1    3   26  -17 o   1.6770   0.7801  ?   ?    1.6770   0.7801      ?      ? 
1 1 1    3   26  -14 f   6.2520   0.3406   5.9910   0.3662   6.5130   0.5745 -0.5226000 0.6812000 
1 1 1    3   26  -11 o   3.1060   0.5266   2.7670   0.5400   3.4440   0.9043 -0.6762000 1.053000 
1 1 1    3   26   -8 o   2.8160   0.4513   2.9830   0.3759   2.6490   0.8206 0.3340000 0.9026000 
1 1 1    3   26   -5 o   4.1490   0.4912   4.3200   0.2043   3.9770   0.9609 0.3431000 0.9824000 
1 1 1    3   26   -2 o   12.940   0.3099   12.920   0.5016   12.950   0.3641 -0.2423000E-01 0.6198000 
1 1 1    3   26    1 o   14.370   0.2627   14.410   0.3670   14.320   0.3759 0.9198000E-01 0.5253000 
1 1 1    3   26    4 o   19.670   0.3337   19.410   0.6029   19.920   0.2864 -0.5041000 0.6674000 
1 1 1    3   26    7 o   18.870   0.2651   18.090   0.4192   19.640   0.3246 -1.551000 0.5302000 
1 1 1    3   26   10 o   7.7810   0.3650   7.6020   0.6820   7.9590   0.2602 -0.3568000 0.7300000 
1 1 1    3   26   13 o   1.5990   0.5174   1.8230   0.8259   1.3750   0.6234 0.4479000 1.035000 
1 1 1    3   26   16 o   2.4530   0.6772   2.8680   1.0650   2.0380   0.8368 0.8301000 1.354000 
1 1 1    3   26   19 o   1.9380   0.5692   2.4880   0.9292   1.3880   0.6576 1.100000 1.138000 
1 1 1    3   27  -18 o   2.4690   0.6107   2.4130   0.7838   2.5250   0.9367 -0.1121000 1.221000 
1 1 1    3   27  -15 o   2.4570   0.5803   2.9280   0.6811   1.9870   0.9396 0.9411000 1.161000 
1 1 1    3   27  -12 o   3.1500   0.6042   2.5660   0.7837   3.7340   0.9197 -1.168000 1.208000 
1 1 1    3   27   -9 o   8.8900   0.2420   8.9350   0.2259   8.8450   0.4280 0.9009000E-01 0.4839000 
1 1 1    3   27   -6 f   1.6520   0.4136   1.9130   0.4759   1.3920   0.6765 0.5208000 0.8271000 
1 1 1    3   27   -3 o   9.1950   0.3305   8.9880   0.3808   9.4030   0.5404 -0.4148000 0.6611000 
1 1 1    3   27    0 o   12.180   0.3213   12.100   0.5193   12.250   0.3785 -0.1515000 0.6426000 
1 1 1    3   27    3 o   11.140   0.2142   10.970   0.3690   11.300   0.2178 -0.3272000 0.4285000 
1 1 1    3   27    6 o   3.4360   0.4520   2.8590   0.8465   4.0120   0.3171 -1.152000 0.9040000 
1 1 1    3   27    9 f   11.550   0.3100   12.080   0.5721   11.020   0.2389 1.056000 0.6200000 
1 1 1    3   27   12 o   6.4110   0.3285   6.4330   0.5682   6.3890   0.3297 0.4391000E-01 0.6570000 
1 1 1    3   27   15 o   2.2240   0.6008   2.4790   0.9312   1.9700   0.7594 0.5087000 1.202000 
1 1 1    3   27   18 o   1.4480   0.4875   1.3310   0.6710   1.5640   0.7073 -0.2326000 0.9750000 
1 1 1    3   28  -16 o   2.2200   0.5460   2.6280   0.7279   1.8110   0.8139 0.8174000 1.092000 
1 1 1    3   28  -13 o   5.2240   0.4416   5.4610   0.4964   4.9870   0.7305 0.4743000 0.8832000 
1 1 1    3   28  -10 o   8.6520   0.2596   8.7580   0.2412   8.5460   0.4598 0.2120000 0.5192000 
1 1 1    3   28   -7 f   4.1150   0.3597   3.6410   0.3324   4.5890   0.6380 -0.9481000 0.7194000 
1 1 1    3   28   -4 f   15.210   0.3413   15.160   0.4004   15.260   0.5528 -0.9220000E-01 0.6826000 
1 1 1    3   28   -1 o   8.8990   0.2788   8.7710   0.4059   9.0260   0.3824 -0.2543000 0.5577000 
1 1 1    3   28    2 o   7.2900   0.2279   7.3710   0.4206   7.2090   0.1759 0.1614000 0.4559000 
1 1 1    3   28    5 o   19.520   0.2806   19.310   0.4423   19.740   0.3453 -0.4370000 0.5611000 
1 1 1    3   28    8 f   10.880   0.3253   11.300   0.6041   10.460   0.2417 0.8473000 0.6507000 
1 1 1    3   28   11 o   11.180   0.2656   10.960   0.4246   11.390   0.3192 -0.4359000 0.5311000 
1 1 1    3   28   14 o   6.4350   0.3480   6.8460   0.5777   6.0250   0.3882 0.8213000 0.6960000 
1 1 1    3   28   17 o   2.0910   0.5913   1.7820   0.8047   2.4000   0.8666 -0.6181000 1.183000 
1 1 1    3   29  -17 o   1.4300   0.4734   1.4030   0.6347   1.4570   0.7027 -0.5469000E-01 0.9469000 
1 1 1    3   29  -14 o   3.2530   0.5302   4.0250   0.4645   2.4820   0.9533 1.542000 1.060000 
1 1 1    3   29  -11 o   6.3930   0.3113   6.7000   0.2894   6.0860   0.5511 0.6141000 0.6225000 
1 1 1    3   29   -8 o   11.770   0.2572   12.450   0.2899   11.100   0.4251 1.345000 0.5145000 
1 1 1    3   29   -5 o   8.0660   0.2517   8.2580   0.1995   7.8740   0.4622 0.3844000 0.5034000 
1 1 1    3   29   -2 o   5.5690   0.4744   5.2800   0.5409   5.8590   0.7795 -0.5789000 0.9488000 
1 1 1    3   29    1 o   3.1590   0.5920   3.9150   0.6883   2.4020   0.9634 1.513000 1.184000 
1 1 1    3   29    4 f   10.290   0.3648   10.610   0.3915   9.9650   0.6157 0.6488000 0.7296000 
1 1 1    3   29    7 o   2.5880   0.7059  ?   ?    2.5880   0.7059      ?      ? 
1 1 1    3   29   10 o   12.140   0.2488   12.180   0.4226   12.100   0.2627 0.7813000E-01 0.4975000 
1 1 1    3   29   13 o   7.9910   0.3177   7.5770   0.5566   8.4040   0.3065 -0.8267000 0.6354000 
1 1 1    3   29   16 o   1.2830   0.4490   1.2430   0.6136   1.3220   0.6555 -0.7849000E-01 0.8979000 
1 1 1    3   30  -15 o   1.8000   0.5360   1.8130   0.7067   1.7860   0.8062 0.2701000E-01 1.072000 
1 1 1    3   30  -12 o   7.2820   0.3465   7.6390   0.3185   6.9240   0.6154 0.7149000 0.6929000 
1 1 1    3   30   -9 o   8.5180   0.2780   8.6620   0.2431   8.3740   0.5001 0.2879000 0.5560000 
1 1 1    3   30   -6 o   8.8270   0.2498   8.9560   0.2097   8.6980   0.4534 0.2585000 0.4995000 
1 1 1    3   30   -3 o   10.170   0.2903   9.8680   0.4174   10.470   0.4037 -0.5981000 0.5807000 
1 1 1    3   30    0 o   3.5110   0.6907   3.4950   1.1030   3.5260   0.8317 -0.3069000E-01 1.381000 
1 1 1    3   30    3 o   14.240   0.3325   14.100   0.6212   14.390   0.2374 -0.2966000 0.6650000 
1 1 1    3   30    6 o   8.2680   0.2433   8.5280   0.4266   8.0070   0.2340 0.5205000 0.4865000 
1 1 1    3   30    9 o   6.8070   0.3151   6.5790   0.5623   7.0360   0.2847 -0.4566000 0.6302000 
1 1 1    3   30   12 o   4.9210   0.4250   4.9130   0.7394   4.9280   0.4193 -0.1426000E-01 0.8500000 
1 1 1    3   30   15 o   1.9720   0.5683   2.5510   0.9382   1.3920   0.6417 1.159000 1.137000 
1 1 1    3   31  -13 o   3.7940   0.5969   4.7840   0.3968   2.8040   1.1260 1.980000 1.194000 
1 1 1    3   31  -10 o   8.0680   0.2800   8.1740   0.2540   7.9630   0.4992 0.2118000 0.5601000 
1 1 1    3   31   -7 o   3.4130   0.4914   4.2360   0.3157   2.5910   0.9308 1.645000 0.9828000 
1 1 1    3   31   -4 o   2.0180   0.5851   1.6830   0.7566   2.3530   0.8926 -0.6694000 1.170000 
1 1 1    3   31   -1 o   10.920   0.2831   10.990   0.3955   10.840   0.4052 0.1572000 0.5662000 
1 1 1    3   31    2 o   17.080   0.2520   17.150   0.4323   17.020   0.2590 0.1282000 0.5039000 
1 1 1    3   31    5 o   3.4400   0.5131   3.1770   0.8717   3.7040   0.5413 -0.5267000 1.026000 
1 1 1    3   31    8 o   6.2210   0.3155   6.3010   0.5591   6.1400   0.2927 0.1615000 0.6311000 
1 1 1    3   31   11 o   3.6020   0.5138   3.3470   0.9039   3.8580   0.4889 -0.5103000 1.028000 
1 1 1    3   31   14 o   5.1390   0.4628   4.4990   0.8346   5.7790   0.4005 -1.280000 0.9257000 
1 1 1    3   32  -14 o   1.3470   0.4611   1.3670   0.6437   1.3270   0.6603 0.4048000E-01 0.9222000 
1 1 1    3   32  -11 o   4.4810   0.6382   5.7320   0.3049   3.2310   1.2390 2.501000 1.276000 
1 1 1    3   32   -8 o   1.5440   0.5085   1.1710   0.5696   1.9160   0.8424 -0.7443000 1.017000 
1 1 1    3   32   -5 o   1.9340   0.4705   1.9900   0.4535   1.8780   0.8246 0.1124000 0.9411000 
1 1 1    3   32   -2 o   7.0120   0.3740   7.3540   0.5062   6.6700   0.5508 0.6839000 0.7481000 
1 1 1    3   32    1 o   10.070   0.3094   10.500   0.4341   9.6310   0.4410 0.8695000 0.6188000 
1 1 1    3   32    4 o   11.320   0.2425   10.970   0.4273   11.670   0.2296 -0.6945000 0.4850000 
1 1 1    3   32    7 f   10.830   0.2545   10.730   0.4455   10.930   0.2463 -0.1923000 0.5090000 
1 1 1    3   32   10 o   1.6050   0.5052   1.5430   0.7252   1.6670   0.7037 -0.1238000 1.010000 
1 1 1    3   32   13 o   6.2970   0.3920   5.5850   0.7047   7.0090   0.3437 -1.424000 0.7841000 
1 1 1    3   33  -12 o   4.0570   0.5019   4.8150   0.3974   3.2980   0.9218 1.517000 1.004000 
1 1 1    3   33   -9 o   3.4060   0.6380   3.8190   0.4230   2.9930   1.2040 0.8263000 1.276000 
1 1 1    3   33   -6 o   5.7740   0.3461   5.7960   0.2285   5.7510   0.6535 0.4564000E-01 0.6923000 
1 1 1    3   33   -3 o   7.8730   0.3412   7.6050   0.4869   8.1410   0.4781 -0.5362000 0.6824000 
1 1 1    3   33    0 o   14.030   0.2977   13.880   0.4193   14.180   0.4227 -0.3047000 0.5954000 
1 1 1    3   33    3 o   2.9570   0.5020   2.8280   0.9337   3.0850   0.3691 -0.2568000 1.004000 
1 1 1    3   33    6 o   9.4650   0.2585   9.3780   0.4550   9.5530   0.2452 -0.1750000 0.5169000 
1 1 1    3   33    9 o   1.9860   0.4571   1.3430   0.6624   2.6290   0.6302 -1.287000 0.9143000 
1 1 1    3   33   12 o   4.9890   0.4499   4.0260   0.8198   5.9510   0.3709 -1.925000 0.8997000 
1 1 1    3   34  -10 o   2.2770   0.5402   2.6120   0.5984   1.9430   0.8995 0.6697000 1.080000 
1 1 1    3   34   -7 o   5.6380   0.4006   6.3620   0.2593   4.9140   0.7580 1.448000 0.8012000 
1 1 1    3   34   -4 o   1.7920   0.5583   1.5650   0.7278   2.0190   0.8468 -0.4542000 1.117000 
1 1 1    3   34   -1 o   2.4860   0.6022   1.8850   0.8018   3.0870   0.8987 -1.202000 1.204000 
1 1 1    3   34    2 o   4.6300   0.4927   4.6780   0.6783   4.5830   0.7148 0.9526000E-01 0.9854000 
1 1 1    3   34    5 o   1.9500   0.5910   2.2180   0.8893   1.6810   0.7786 0.5367000 1.182000 
1 1 1    3   34    8 f   3.6150   0.5620   2.8980   1.0530   4.3310   0.3917 -1.433000 1.124000 
1 1 1    3   34   11 o   1.4760   0.4818   1.6050   0.7437   1.3460   0.6128 0.2584000 0.9636000 
1 1 1    3   35  -11 o   3.4320   0.5500   3.2190   0.6003   3.6460   0.9218 -0.4263000 1.100000 
1 1 1    3   35   -8 o   5.3510   0.3888   5.7520   0.2674   4.9490   0.7301 0.8029000 0.7776000 
1 1 1    3   35   -5 o   4.3900   0.6502   4.3640   0.9944   4.4160   0.8379 -0.5200000E-01 1.300000 
1 1 1    3   35   -2 o   2.3350   0.6321   2.2160   0.8805   2.4530   0.9072 -0.2371000 1.264000 
1 1 1    3   35    1 o   2.9490   0.6409   3.5750   0.8914   2.3230   0.9210 1.252000 1.282000 
1 1 1    3   35    4 o   1.6850   0.4197   1.2470   0.6146   2.1220   0.5716 -0.8749000 0.8394000 
1 1 1    3   35    7 o   1.5530   0.4783   1.4800   0.7177   1.6270   0.6325 -0.1473000 0.9566000 
1 1 1    3   35   10 o   2.5190   0.5894   2.3050   0.9077   2.7330   0.7522 -0.4280000 1.179000 
1 1 1    3   36   -9 f   4.5510   0.5277   5.8480   0.4045   3.2540   0.9747 2.594000 1.055000 
1 1 1    3   36   -6 o   1.9580   0.4312   2.2150   0.3708   1.7000   0.7787 0.5154000 0.8625000 
1 1 1    3   36   -3 o   3.0880   0.7923   3.0990   1.0590   3.0760   1.1790 0.2244000E-01 1.585000 
1 1 1    3   36    0 o   2.0240   0.5965   1.6670   0.7810   2.3820   0.9017 -0.7156000 1.193000 
1 1 1    3   36    3 o   1.2440   0.4201   1.4650   0.7105   1.0220   0.4486 0.4437000 0.8403000 
1 1 1    3   36    6 o   1.6950   0.4836   1.5300   0.7131   1.8600   0.6536 -0.3301000 0.9673000 
1 1 1    3   36    9 o   1.7210   0.5307   1.8700   0.8295   1.5720   0.6624 0.2979000 1.061000 
1 1 1    3   37   -7 o   1.2270   0.3982   1.1970   0.4995   1.2570   0.6204 -0.5943000E-01 0.7965000 
1 1 1    3   37   -4 o   1.3920   0.4658   1.6040   0.7225   1.1810   0.5880 0.4236000 0.9315000 
1 1 1    3   37   -1 o   1.6380   0.5416   1.5420   0.6996   1.7330   0.8270 -0.1910000 1.083000 
1 1 1    3   37    2 o   2.6360   0.5923   3.4820   0.8215   1.7910   0.8534 1.691000 1.185000 
1 1 1    3   37    5 o   1.5140   0.4627   1.3980   0.6690   1.6300   0.6395 -0.2318000 0.9255000 
1 1 1    3   38   -2 o   1.5360   0.4915   1.5990   0.6935   1.4740   0.6967 0.1251000 0.9830000 
1 1 1    3   38    1 o   1.2800   0.4370   1.2370   0.6021   1.3230   0.6334 -0.8651000E-01 0.8739000 
1 1 1    3   38    4 f   1.2470   0.4053   1.2600   0.6329   1.2340   0.5064 0.2677000E-01 0.8106000 
1 1 1    4    1  -27 o   1.4470   0.6654   1.4470   0.6654  ?   ?       ?      ? 
1 1 1    4    1  -24 o   2.3810   0.6842   2.5190   0.7814   2.2420   1.1230 0.2772000 1.368000 
1 1 1    4    1  -21 o   5.0280   0.7372   6.6950   0.2994   3.3620   1.4440 3.333000 1.474000 
1 1 1    4    1  -18 o   6.2740   0.6879   9.6050   0.3138   2.9430   1.3400 6.661000 1.376000 
1 1 1    4    1  -15 o   7.9610   0.1822   7.9520   0.2088   7.9700   0.2987 -0.1869000E-01 0.3644000 
1 1 1    4    1  -12 o   20.390   0.5631   20.390   0.5631  ?   ?       ?      ? 
1 1 1    4    1   -9 o   19.040   0.2356   19.030   0.2984   19.050   0.3647 -0.2030000E-01 0.4712000 
1 1 1    4    1   -6 o   38.640   0.5652   38.140   0.9746   39.150   0.5726 -1.007000 1.130000 
1 1 1    4    1   -3 o   19.260   0.2035   19.270   0.2883   19.240   0.2873 0.2734000E-01 0.4070000 
1 1 1    4    1    0 o   14.410   0.1737   14.360   0.2702   14.460   0.2184 -0.9854000E-01 0.3475000 
1 1 1    4    1    3 o   33.380   0.3449   33.370   0.4875   33.380   0.4879 -0.9060000E-02 0.6897000 
1 1 1    4    1    6 o   37.260   0.4347   36.700   0.5382   37.830   0.6829 -1.128000 0.8694000 
1 1 1    4    1    9 o   30.770   0.3629   30.870   0.5641   30.660   0.4566 0.2083000 0.7257000 
1 1 1    4    1   12 o   9.9530   0.3670   9.9530   0.3670  ?   ?       ?      ? 
1 1 1    4    1   15 o   6.8710   0.1924   6.8850   0.3156   6.8560   0.2200 0.2847000E-01 0.3847000 
1 1 1    4    1   18 o   5.0640   0.6189   3.6660   1.1910   6.4630   0.3366 -2.797000 1.238000 
1 1 1    4    1   21 o   3.9530   0.6621   2.7440   1.2680   5.1620   0.3804 -2.418000 1.324000 
1 1 1    4    1   24 f   2.9270   0.7285   2.5620   1.2560   3.2920   0.7391 -0.7298000 1.457000 
1 1 1    4    1   27 o   1.0960   0.5438  ?   ?    1.0960   0.5438      ?      ? 
1 1 1    4    2  -25 o   4.1190   0.5425   4.1190   0.5425  ?   ?       ?      ? 
1 1 1    4    2  -22 o   3.7140   0.8673   3.4490   0.5363   3.9790   1.6500 -0.5295000 1.735000 
1 1 1    4    2  -19 o   4.8820   0.3348   4.8610   0.3194   4.9020   0.5884 -0.4126000E-01 0.6695000 
1 1 1    4    2  -16 o   2.1340   0.4572   2.0830   0.5499   2.1850   0.7306 -0.1021000 0.9144000 
1 1 1    4    2  -13 o   13.420   0.1833   13.850   0.2513   12.990   0.2669 0.8607000 0.3666000 
1 1 1    4    2  -10 o   27.390   0.2928   27.160   0.4117   27.610   0.4164 -0.4430000 0.5855000 
1 1 1    4    2   -7 o   33.580   0.3499   34.060   0.5017   33.110   0.4878 0.9466000 0.6998000 
1 1 1    4    2   -4 o   43.660   0.4508   43.780   0.6393   43.550   0.6358 0.2299000 0.9017000 
1 1 1    4    2   -1 o   16.010   0.2114   16.480   0.3070   15.540   0.2907 0.9478000 0.4228000 
1 1 1    4    2    2 o   32.370   0.3343   32.730   0.4779   32.010   0.4675 0.7230000 0.6686000 
1 1 1    4    2    5 o   21.210   0.3156   21.430   0.3220   20.990   0.5429 0.4400000 0.6312000 
1 1 1    4    2    8 o   36.840   0.3838   36.660   0.5399   37.030   0.5455 -0.3659000 0.7675000 
1 1 1    4    2   11 o   7.7980   0.1932   7.8550   0.3324   7.7400   0.1972 0.1151000 0.3865000 
1 1 1    4    2   14 o   11.650   0.1855   11.660   0.2859   11.640   0.2364 0.2004000E-01 0.3710000 
1 1 1    4    2   17 o   6.1150   0.3318  ?   ?    6.1150   0.3318      ?      ? 
1 1 1    4    2   20 o   3.3710   0.5946   2.5990   1.1110   4.1440   0.4227 -1.545000 1.189000 
1 1 1    4    2   23 o   4.6520   0.6119  ?   ?    4.6520   0.6119      ?      ? 
1 1 1    4    2   26 o   1.6530   0.5651   1.6510   0.8544   1.6550   0.7397 -0.3839000E-02 1.130000 
1 1 1    4    3  -26 o   2.2470   0.7943   2.2470   0.7943  ?   ?       ?      ? 
1 1 1    4    3  -23 o   2.6920   0.7865   2.7680   0.9314   2.6160   1.2680 0.1520000 1.573000 
1 1 1    4    3  -20 o   3.1910   0.5095   3.5990   0.5376   2.7820   0.8656 0.8167000 1.019000 
1 1 1    4    3  -17 o   3.3960   0.4255   3.7250   0.5059   3.0680   0.6843 0.6577000 0.8510000 
1 1 1    4    3  -14 o   4.4180   0.2221   4.6530   0.2712   4.1820   0.3519 0.4705000 0.4443000 
1 1 1    4    3  -11 o   13.860   0.1945   13.920   0.3037   13.800   0.2432 0.1148000 0.3890000 
1 1 1    4    3   -8 o   36.510   0.3810   36.870   0.5448   36.150   0.5327 0.7152000 0.7620000 
1 1 1    4    3   -5 o   14.020   0.2225   14.440   0.2320   13.600   0.3798 0.8393000 0.4451000 
1 1 1    4    3   -2 o   16.890   0.2039   16.800   0.3155   16.980   0.2586 -0.1806000 0.4079000 
1 1 1    4    3    1 f   9.4850   0.1280   9.5120   0.1603   9.4590   0.1997 0.5317000E-01 0.2561000 
1 1 1    4    3    4 o   12.050   0.2484  ?   ?    12.050   0.2484      ?      ? 
1 1 1    4    3    7 o   52.790   0.5452   52.590   0.7680   52.990   0.7741 -0.3987000 1.090000 
1 1 1    4    3   10 o   29.990   0.3190   30.110   0.4523   29.870   0.4500 0.2383000 0.6380000 
1 1 1    4    3   13 o   7.7360   0.1506   7.7090   0.2107   7.7640   0.2152 -0.5413000E-01 0.3012000 
1 1 1    4    3   16 o   12.370   0.2631   12.640   0.4621   12.110   0.2518 0.5245000 0.5263000 
1 1 1    4    3   19 o   14.670   0.3579   12.910   0.6462   16.440   0.3079 -3.528000 0.7158000 
1 1 1    4    3   22 o   2.9060   0.6162   2.2350   1.0720   3.5770   0.6082 -1.343000 1.232000 
1 1 1    4    3   25 o   2.2940   0.7043   2.2920   1.1540   2.2970   0.8073 -0.4170000E-02 1.409000 
1 1 1    4    4  -27 o   1.1360   0.5795   1.1360   0.5795  ?   ?       ?      ? 
1 1 1    4    4  -24 o   2.7110   0.7649   2.9540   0.9580   2.4680   1.1930 0.4865000 1.530000 
1 1 1    4    4  -21 o   5.0010   0.6013   7.5280   0.4267   2.4740   1.1240 5.054000 1.203000 
1 1 1    4    4  -18 o   13.330   0.3484   13.330   0.3484  ?   ?       ?      ? 
1 1 1    4    4  -15 o   9.2420   0.1774   9.5580   0.2376   8.9270   0.2635 0.6312000 0.3549000 
1 1 1    4    4  -12 o   17.880   0.2337   17.840   0.2965   17.930   0.3613 -0.8949000E-01 0.4674000 
1 1 1    4    4   -9 o   25.260   0.2711   25.450   0.3870   25.070   0.3797 0.3781000 0.5421000 
1 1 1    4    4   -6 o   31.920   0.3741   32.350   0.5864   31.500   0.4647 0.8512000 0.7482000 
1 1 1    4    4   -3 o   12.630   0.1613   12.530   0.2487   12.720   0.2055 -0.1830000 0.3226000 
1 1 1    4    4    0 o   32.810   0.4176   32.930   0.5929   32.690   0.5884 0.2475000 0.8353000 
1 1 1    4    4    3 o   22.740   0.2666   22.770   0.4118   22.720   0.3386 0.5305000E-01 0.5331000 
1 1 1    4    4    6 o   12.970   0.1738   13.100   0.2719   12.830   0.2166 0.2774000 0.3476000 
1 1 1    4    4    9 o   5.7420   0.1326   5.6430   0.1835   5.8400   0.1913 -0.1972000 0.2651000 
1 1 1    4    4   12 o   5.6990   0.1728   5.6090   0.2178   5.7900   0.2683 -0.1806000 0.3456000 
1 1 1    4    4   15 o   18.630   0.2202   18.480   0.3087   18.780   0.3141 -0.2946000 0.4404000 
1 1 1    4    4   18 o   7.2780   0.3495   7.5530   0.6421   7.0020   0.2763 0.5516000 0.6990000 
1 1 1    4    4   21 o   3.6180   0.5958   2.6120   1.1070   4.6240   0.4409 -2.012000 1.192000 
1 1 1    4    4   24 o   2.9260   0.5945   1.9880   0.9952   3.8630   0.6508 -1.875000 1.189000 
1 1 1    4    4   27 o   1.1080   0.4072   1.0800   0.5633   1.1360   0.5882 -0.5600000E-01 0.8145000 
1 1 1    4    5  -25 o   2.8260   0.7233   2.3360   0.9349   3.3150   1.1040 -0.9792000 1.447000 
1 1 1    4    5  -22 o   4.5760   0.5274   5.6110   0.4693   3.5400   0.9446 2.070000 1.055000 
1 1 1    4    5  -19 o   5.1030   0.5714   7.7470   0.3013   2.4600   1.1020 5.287000 1.143000 
1 1 1    4    5  -16 o   8.7850   0.2520   8.7850   0.2520  ?   ?       ?      ? 
1 1 1    4    5  -13 o   8.2380   0.1578   8.4100   0.2204   8.0660   0.2260 0.3441000 0.3157000 
1 1 1    4    5  -10 o   28.460   0.3048   28.400   0.4314   28.530   0.4307 -0.1353000 0.6096000 
1 1 1    4    5   -7 f   17.640   0.1970   17.580   0.2791   17.690   0.2781 -0.1055000 0.3940000 
1 1 1    4    5   -4 o   9.5840   0.1250   9.4610   0.1772   9.7060   0.1763 -0.2452000 0.2500000 
1 1 1    4    5    2 f   56.730   0.6557   56.280   1.0100   57.190   0.8360 -0.9040000 1.311000 
1 1 1    4    5    5 o   23.960   0.3640   24.300   0.3647   23.620   0.6301 0.6813000 0.7280000 
1 1 1    4    5    8 o   34.630   0.3630   34.630   0.5132   34.640   0.5134 -0.1361000E-01 0.7259000 
1 1 1    4    5   11 o   10.970   0.2134   10.870   0.2152   11.060   0.3686 -0.1915000 0.4268000 
1 1 1    4    5   14 f   15.570   0.1943   15.440   0.2712   15.700   0.2784 -0.2544000 0.3887000 
1 1 1    4    5   17 o   2.0130   0.4966   2.7640   0.8066   1.2630   0.5797 1.501000 0.9933000 
1 1 1    4    5   20 o   7.4740   0.4223   6.4420   0.7884   8.5060   0.3031 -2.065000 0.8446000 
1 1 1    4    5   23 o   2.5430   0.7014   2.0760   1.0030   3.0100   0.9805 -0.9337000 1.403000 
1 1 1    4    5   26 o   1.8290   0.5742   1.5180   0.7880   2.1390   0.8353 -0.6209000 1.148000 
1 1 1    4    6  -26 o   2.0340   0.5587   2.6590   0.8591   1.4090   0.7143 1.250000 1.117000 
1 1 1    4    6  -23 o   3.7420   0.7822   4.6240   0.7273   2.8610   1.3850 1.763000 1.564000 
1 1 1    4    6  -20 o   1.4830   0.4830   1.3140   0.6088   1.6520   0.7499 -0.3387000 0.9659000 
1 1 1    4    6  -17 o   4.6720   0.5385   7.2560   0.3415   2.0880   1.0210 5.168000 1.077000 
1 1 1    4    6  -14 o   16.790   0.2078   17.010   0.2966   16.570   0.2911 0.4423000 0.4156000 
1 1 1    4    6  -11 o   10.610   0.1728   10.470   0.2193   10.750   0.2672 -0.2817000 0.3456000 
1 1 1    4    6   -8 o   9.8300   0.1394   9.8980   0.2002   9.7620   0.1941 0.1361000 0.2789000 
1 1 1    4    6   -5 o   17.390   0.2160   17.490   0.3361   17.280   0.2714 0.2077000 0.4320000 
1 1 1    4    6   -2 o   39.700   0.4590   39.790   0.5826   39.620   0.7094 0.1746000 0.9180000 
1 1 1    4    6    1 o   62.630   0.7269   62.720   1.1290   62.530   0.9163 0.1969000 1.454000 
1 1 1    4    6    4 o   72.830   0.8470   72.520   1.0620   73.140   1.3200 -0.6228000 1.694000 
1 1 1    4    6    7 o   17.710   0.1988   17.650   0.2794   17.770   0.2830 -0.1286000 0.3977000 
1 1 1    4    6   10 o   20.300   0.2525   20.460   0.3910   20.140   0.3198 0.3208000 0.5051000 
1 1 1    4    6   13 o   2.8220   0.2686   2.9530   0.3525   2.6910   0.4055 0.2622000 0.5373000 
1 1 1    4    6   16 o   15.850   0.2272   15.880   0.3505   15.820   0.2891 0.6658000E-01 0.4543000 
1 1 1    4    6   19 o   10.180   0.2196   9.8910   0.3372   10.480   0.2816 -0.5847000 0.4393000 
1 1 1    4    6   22 o   2.4580   0.5760   1.8770   0.9109   3.0400   0.7052 -1.163000 1.152000 
1 1 1    4    6   25 o   2.5110   0.6235   1.8880   0.9357   3.1340   0.8242 -1.246000 1.247000 
1 1 1    4    7  -24 o   3.4470   0.6463   4.1190   0.6751   2.7740   1.1020 1.345000 1.293000 
1 1 1    4    7  -21 o   3.7750   0.5076   4.2700   0.5252   3.2800   0.8688 0.9894000 1.015000 
1 1 1    4    7  -18 o   3.1270   0.4738   3.4640   0.5180   2.7910   0.7935 0.6730000 0.9477000 
1 1 1    4    7  -15 o   15.600   0.2240   15.770   0.2880   15.420   0.3432 0.3459000 0.4480000 
1 1 1    4    7  -12 o   18.980   0.2483   18.780   0.3125   19.190   0.3860 -0.4053000 0.4966000 
1 1 1    4    7   -9 o   7.1510   0.1543   7.1480   0.2448   7.1530   0.1877 -0.5429000E-02 0.3085000 
1 1 1    4    7   -6 o   26.000   0.2777   26.500   0.4013   25.490   0.3840 1.014000 0.5555000 
1 1 1    4    7   -3 o   8.2900   0.1222   8.4820   0.1789   8.0980   0.1666 0.3841000 0.2445000 
1 1 1    4    7    0 o   37.550   0.6769   37.550   0.6769  ?   ?       ?      ? 
1 1 1    4    7    3 o   15.770   0.1763   15.620   0.2475   15.920   0.2512 -0.3027000 0.3527000 
1 1 1    4    7    6 o   10.020   0.1728   10.240   0.2447   9.7940   0.2441 0.4421000 0.3456000 
1 1 1    4    7    9 o   17.970   0.2050   17.990   0.2893   17.940   0.2906 0.5227000E-01 0.4101000 
1 1 1    4    7   12 o   7.1880   0.1738   7.1550   0.2685   7.2210   0.2208 -0.6587000E-01 0.3476000 
1 1 1    4    7   15 o   14.690   0.2153   14.680   0.3329   14.700   0.2732 -0.2136000E-01 0.4306000 
1 1 1    4    7   18 o   10.030   0.2769   9.7460   0.4784   10.320   0.2790 -0.5701000 0.5538000 
1 1 1    4    7   21 o   2.7510   0.5565   2.7480   0.8222   2.7540   0.7503 -0.5417000E-02 1.113000 
1 1 1    4    7   24 o   1.8300   0.6353   2.4720   1.1280   1.1880   0.5851 1.285000 1.271000 
1 1 1    4    8  -25 o   1.6920   0.5511   1.7320   0.7491   1.6520   0.8086 0.8052000E-01 1.102000 
1 1 1    4    8  -22 o   3.1220   0.6444   3.2970   0.8766   2.9470   0.9448 0.3500000 1.289000 
1 1 1    4    8  -19 o   6.2450   0.2860   6.7690   0.3377   5.7220   0.4617 1.047000 0.5721000 
1 1 1    4    8  -16 o   12.690   0.2324   12.850   0.3369   12.530   0.3201 0.3248000 0.4647000 
1 1 1    4    8  -13 o   8.2000   0.1661   8.4870   0.2388   7.9140   0.2309 0.5735000 0.3322000 
1 1 1    4    8  -10 o   6.3400   0.1701   6.1320   0.2143   6.5480   0.2642 -0.4164000 0.3401000 
1 1 1    4    8   -7 o   5.7800   0.1340   5.6380   0.1937   5.9220   0.1854 -0.2841000 0.2681000 
1 1 1    4    8   -4 o   31.130   0.4007   31.600   0.5733   30.670   0.5599 0.9302000 0.8013000 
1 1 1    4    8   -1 f   26.860   0.3180   26.990   0.4962   26.720   0.3978 0.2729000 0.6360000 
1 1 1    4    8    2 o   35.980   0.3741   36.000   0.5293   35.960   0.5287 0.3683000E-01 0.7481000 
1 1 1    4    8    5 o   42.920   0.4992   43.180   0.6334   42.660   0.7719 0.5184000 0.9985000 
1 1 1    4    8    8 o   15.130   0.1803   15.230   0.2542   15.020   0.2557 0.2079000 0.3606000 
1 1 1    4    8   11 o   16.250   0.2922   16.190   0.2733   16.310   0.5166 -0.1162000 0.5844000 
1 1 1    4    8   14 o   3.6860   0.2404   3.9610   0.3075   3.4110   0.3696 0.5505000 0.4808000 
1 1 1    4    8   17 o   7.5810   0.3101   8.1540   0.3260   7.0080   0.5277 1.145000 0.6202000 
1 1 1    4    8   20 o   8.5540   0.3409   8.8580   0.5461   8.2510   0.4082 0.6071000 0.6818000 
1 1 1    4    8   23 o   5.8460   0.4302   5.8010   0.5897   5.8920   0.6266 -0.9169000E-01 0.8604000 
1 1 1    4    8   26 o   1.4360   0.5101   1.5680   0.7996   1.3050   0.6335 0.2623000 1.020000 
1 1 1    4    9  -26 o   1.6060   0.5496   1.4200   0.6709   1.7930   0.8706 -0.3730000 1.099000 
1 1 1    4    9  -23 o   4.6220   0.5061   5.1120   0.4761   4.1320   0.8933 0.9809000 1.012000 
1 1 1    4    9  -20 o   2.7590   0.5440   3.1560   0.6856   2.3630   0.8449 0.7929000 1.088000 
1 1 1    4    9  -17 o   4.7620   0.3000   4.8340   0.4398   4.6890   0.4082 0.1453000 0.6001000 
1 1 1    4    9  -14 o   5.2220   0.2074   5.2290   0.2973   5.2150   0.2893 0.1373000E-01 0.4148000 
1 1 1    4    9  -11 o   3.7970   0.2080   3.6220   0.3160   3.9730   0.2706 -0.3509000 0.4160000 
1 1 1    4    9   -8 f   19.470   0.2193   19.510   0.3133   19.420   0.3070 0.9313000E-01 0.4386000 
1 1 1    4    9   -5 o   58.170   0.6040   58.290   0.8561   58.050   0.8522 0.2402000 1.208000 
1 1 1    4    9   -2 f   34.090   0.3979   34.070   0.5027   34.120   0.6168 -0.5174000E-01 0.7958000 
1 1 1    4    9    1 f   21.820   0.2608   22.530   0.3410   21.120   0.3948 1.413000 0.5217000 
1 1 1    4    9    4 o   19.100   0.2355   18.820   0.3598   19.390   0.3038 -0.5730000 0.4709000 
1 1 1    4    9    7 f   9.0500   0.1823   9.0070   0.2529   9.0930   0.2628 -0.8605000E-01 0.3647000 
1 1 1    4    9   10 f   12.570   0.2021   12.500   0.2916   12.640   0.2798 -0.1392000 0.4041000 
1 1 1    4    9   13 o   4.5440   0.2055   4.2220   0.2947   4.8660   0.2865 -0.6438000 0.4110000 
1 1 1    4    9   16 o   7.5370   0.3198  ?   ?    7.5370   0.3198      ?      ? 
1 1 1    4    9   19 o   6.2330   0.2673   6.0190   0.4173   6.4480   0.3340 -0.4294000 0.5345000 
1 1 1    4    9   22 o   3.9760   0.6433   4.1040   1.0510   3.8480   0.7422 0.2558000 1.287000 
1 1 1    4    9   25 f   2.1870   0.7066   2.7420   1.2090   1.6310   0.7320 1.110000 1.413000 
1 1 1    4   10  -24 f   1.9920   0.6132   1.6850   0.7551   2.2980   0.9664 -0.6127000 1.226000 
1 1 1    4   10  -21 o   5.2780   0.3943   5.6630   0.4529   4.8940   0.6455 0.7696000 0.7886000 
1 1 1    4   10  -18 f   5.4240   0.2968   5.0780   0.4064   5.7690   0.4326 -0.6913000 0.5935000 
1 1 1    4   10  -15 o   14.060   0.2173   14.300   0.2818   13.830   0.3308 0.4686000 0.4346000 
1 1 1    4   10  -12 f   13.180   0.2030   12.960   0.2578   13.400   0.3137 -0.4409000 0.4061000 
1 1 1    4   10   -9 o   8.2900   0.1592   8.6190   0.2160   7.9600   0.2339 0.6589000 0.3183000 
1 1 1    4   10   -6 o   15.530   0.2062   15.660   0.2619   15.400   0.3185 0.2625000 0.4123000 
1 1 1    4   10   -3 o   20.820   0.2267   20.790   0.3207   20.850   0.3205 -0.5738000E-01 0.4534000 
1 1 1    4   10    0 o   35.030   0.4093   34.970   0.5161   35.100   0.6355 -0.1277000 0.8186000 
1 1 1    4   10    3 o   24.940   0.2976   24.670   0.4571   25.210   0.3812 -0.5475000 0.5952000 
1 1 1    4   10    6 o   17.540   0.2512   17.700   0.3583   17.380   0.3523 0.3205000 0.5025000 
1 1 1    4   10    9 o   12.820   0.2279   12.590   0.2343   13.050   0.3910 -0.4529000 0.4558000 
1 1 1    4   10   12 o   6.6150   0.1907   6.8220   0.2862   6.4080   0.2521 0.4141000 0.3813000 
1 1 1    4   10   15 o   8.5530   0.2003   8.7050   0.3036   8.4010   0.2612 0.3039000 0.4005000 
1 1 1    4   10   18 o   12.830   0.2525   12.770   0.3448   12.880   0.3689 -0.1133000 0.5049000 
1 1 1    4   10   24 o   2.4460   0.6239   2.8510   0.9535   2.0410   0.8048 0.8098000 1.248000 
1 1 1    4   11  -25 o   1.6510   0.5361   1.7410   0.7490   1.5610   0.7672 0.1804000 1.072000 
1 1 1    4   11  -22 o   2.7340   0.7692   2.8630   0.8662   2.6060   1.2710 0.2569000 1.538000 
1 1 1    4   11  -19 o   7.1750   0.2597   7.2110   0.3474   7.1390   0.3860 0.7205000E-01 0.5193000 
1 1 1    4   11  -16 o   11.730   0.2783   11.730   0.2783  ?   ?       ?      ? 
1 1 1    4   11  -13 o   14.480   0.1931   14.340   0.2732   14.610   0.2729 -0.2758000 0.3862000 
1 1 1    4   11  -10 o   25.210   0.3128   25.090   0.4849   25.330   0.3954 -0.2374000 0.6257000 
1 1 1    4   11   -7 o   16.140   0.1911   16.200   0.2732   16.090   0.2673 0.1137000 0.3822000 
1 1 1    4   11   -4 o   19.360   0.2157   19.240   0.3055   19.490   0.3046 -0.2491000 0.4314000 
1 1 1    4   11   -1 o   16.710   0.1887   16.780   0.2679   16.640   0.2659 0.1389000 0.3775000 
1 1 1    4   11    2 o   29.340   0.3789   31.050   0.5621   27.630   0.5083 3.418000 0.7578000 
1 1 1    4   11    5 o   15.490   0.2282   15.250   0.3220   15.740   0.3235 -0.4898000 0.4565000 
1 1 1    4   11    8 o   10.440   0.2243   11.140   0.3440   9.7360   0.2878 1.405000 0.4485000 
1 1 1    4   11   11 o   13.220   0.2278   13.200   0.3087   13.230   0.3350 -0.2317000E-01 0.4556000 
1 1 1    4   11   14 o   8.8000   0.1938   8.8780   0.2980   8.7220   0.2478 0.1556000 0.3876000 
1 1 1    4   11   17 f   9.8990   0.3098   10.260   0.4920   9.5360   0.3765 0.7270000 0.6196000 
1 1 1    4   11   20 o   13.090   0.2481   13.020   0.3827   13.160   0.3157 -0.1407000 0.4961000 
1 1 1    4   11   23 o   2.6460   0.6617   2.3290   1.0070   2.9640   0.8587 -0.6342000 1.323000 
1 1 1    4   12  -23 o   5.2710   0.4555   5.8640   0.4372   4.6780   0.7993 1.186000 0.9111000 
1 1 1    4   12  -20 o   15.120   0.2618   15.220   0.3410   15.010   0.3973 0.2057000 0.5236000 
1 1 1    4   12  -17 o   7.3760   0.2406   7.4310   0.3192   7.3200   0.3601 0.1111000 0.4812000 
1 1 1    4   12  -14 o   18.830   0.2566   18.840   0.3276   18.820   0.3951 0.1881000E-01 0.5133000 
1 1 1    4   12  -11 o   10.520   0.1676   10.560   0.2437   10.480   0.2302 0.7935000E-01 0.3353000 
1 1 1    4   12   -8 o   8.5690   0.1490   8.5290   0.2165   8.6090   0.2047 -0.7917000E-01 0.2979000 
1 1 1    4   12   -5 o   13.520   0.1677   13.490   0.2387   13.560   0.2356 -0.7198000E-01 0.3354000 
1 1 1    4   12   -2 o   31.170   0.3299   31.020   0.4639   31.320   0.4691 -0.3038000 0.6598000 
1 1 1    4   12    1 o   27.740   0.3281   28.590   0.4301   26.900   0.4957 1.686000 0.6563000 
1 1 1    4   12    4 o   2.5880   0.2196   2.6840   0.3257   2.4920   0.2948 0.1927000 0.4393000 
1 1 1    4   12    7 o   6.2030   0.1516   6.2640   0.2268   6.1420   0.2013 0.1221000 0.3032000 
1 1 1    4   12   10 f   8.3050   0.1759   8.3490   0.2188   8.2610   0.2755 0.8780000E-01 0.3518000 
1 1 1    4   12   13 f   9.4560   0.1841   9.3670   0.2328   9.5460   0.2852 -0.1790000 0.3681000 
1 1 1    4   12   16 o   2.8520   0.4862   3.0610   0.5993   2.6430   0.7658 0.4185000 0.9724000 
1 1 1    4   12   19 o   2.9920   0.9064  ?   ?    2.9920   0.9064      ?      ? 
1 1 1    4   12   22 f   3.4820   0.5907   3.5250   0.8310   3.4380   0.8399 0.8679000E-01 1.181000 
1 1 1    4   12   25 f   1.4860   0.5046   1.5580   0.7518   1.4140   0.6733 0.1446000 1.009000 
1 1 1    4   13  -24 o   1.8550   0.5628   2.3260   0.8887   1.3840   0.6909 0.9418000 1.126000 
1 1 1    4   13  -21 o   5.2630   0.5514   5.8770   0.5871   4.6490   0.9335 1.228000 1.103000 
1 1 1    4   13  -18 f   3.9900   0.4053   3.5160   0.6100   4.4650   0.5339 -0.9495000 0.8106000 
1 1 1    4   13  -15 o   7.1070   0.6487   11.110   0.2765   3.1010   1.2680 8.013000 1.297000 
1 1 1    4   13  -12 o   13.160   0.2092   13.220   0.2693   13.100   0.3202 0.1186000 0.4184000 
1 1 1    4   13   -9 o   14.140   0.2025   14.120   0.3129   14.160   0.2572 -0.3544000E-01 0.4051000 
1 1 1    4   13   -6 o   9.1550   0.1876   9.2000   0.2548   9.1090   0.2755 0.9117000E-01 0.3753000 
1 1 1    4   13   -3 o   13.910   0.1871   13.950   0.2413   13.880   0.2860 0.6948000E-01 0.3742000 
1 1 1    4   13    0 o   15.600   0.2019   15.580   0.3109   15.620   0.2577 -0.4176000E-01 0.4038000 
1 1 1    4   13    3 o   14.670   0.2063   14.020   0.2796   15.320   0.3034 -1.293000 0.4126000 
1 1 1    4   13    6 o   1.7610   0.3085   2.3810   0.3528   1.1420   0.5063 1.239000 0.6171000 
1 1 1    4   13    9 o   5.3860   0.2181   5.2750   0.3299   5.4980   0.2854 -0.2236000 0.4362000 
1 1 1    4   13   12 o   11.030   0.1739   11.280   0.2400   10.790   0.2516 0.4925000 0.3478000 
1 1 1    4   13   15 o   11.150   0.2226   11.140   0.3212   11.150   0.3082 -0.1047000E-01 0.4452000 
1 1 1    4   13   18 o   5.8970   0.4059  ?   ?    5.8970   0.4059      ?      ? 
1 1 1    4   13   21 o   3.9870   0.5834   4.4560   0.9219   3.5170   0.7152 0.9382000 1.167000 
1 1 1    4   13   24 o   1.8510   0.5757   2.1230   0.8983   1.5800   0.7203 0.5425000 1.151000 
1 1 1    4   14  -25 o   1.4070   0.6935   1.4070   0.6935  ?   ?       ?      ? 
1 1 1    4   14  -22 o   6.1520   0.3837   6.8670   0.3788   5.4380   0.6675 1.429000 0.7675000 
1 1 1    4   14  -19 o   10.840   0.3400   10.840   0.3400  ?   ?       ?      ? 
1 1 1    4   14  -16 o   8.1630   0.2408   7.9740   0.3153   8.3530   0.3642 -0.3792000 0.4817000 
1 1 1    4   14  -13 o   6.2090   0.2684   6.4020   0.3993   6.0170   0.3587 0.3845000 0.5368000 
1 1 1    4   14  -10 o   3.5360   0.2663   3.5690   0.3610   3.5030   0.3916 0.6555000E-01 0.5326000 
1 1 1    4   14   -7 o   4.3920   0.1789   4.5070   0.2727   4.2770   0.2316 0.2298000 0.3578000 
1 1 1    4   14   -4 o   16.970   0.2780  ?   ?    16.970   0.2780      ?      ? 
1 1 1    4   14   -1 o   16.680   0.1924   16.360   0.2683   17.010   0.2760 -0.6510000 0.3849000 
1 1 1    4   14    2 o   8.3150   0.2192  ?   ?    8.3150   0.2192      ?      ? 
1 1 1    4   14    5 o   21.170   0.3370   20.900   0.5824   21.430   0.3394 -0.5323000 0.6740000 
1 1 1    4   14    8 o   11.820   0.1825   11.520   0.2329   12.130   0.2810 -0.6100000 0.3650000 
1 1 1    4   14   11 o   7.7290   0.1972   7.7370   0.3035   7.7210   0.2517 0.1584000E-01 0.3943000 
1 1 1    4   14   14 o   8.5880   0.4098   12.150   0.4299   5.0260   0.6979 7.123000 0.8197000 
1 1 1    4   14   17 o   3.1880   0.4547   3.8960   0.5685   2.4800   0.7099 1.416000 0.9095000 
1 1 1    4   14   20 o   9.9840   0.2617   10.010   0.3902   9.9630   0.3488 0.4166000E-01 0.5234000 
1 1 1    4   14   23 o   1.6880   0.5439   1.6940   0.7812   1.6820   0.7571 0.1217000E-01 1.088000 
1 1 1    4   15  -23 o   1.3640   0.4692   1.1590   0.5675   1.5690   0.7474 -0.4099000 0.9384000 
1 1 1    4   15  -20 o   6.8410   0.3717   6.7140   0.5365   6.9690   0.5146 -0.2547000 0.7434000 
1 1 1    4   15  -17 o   12.840   0.3123   12.840   0.3123  ?   ?       ?      ? 
1 1 1    4   15  -14 o   3.2780   0.5603   4.3520   0.4447   2.2040   1.0280 2.149000 1.121000 
1 1 1    4   15  -11 o   5.9050   0.2011   5.7520   0.3048   6.0570   0.2623 -0.3051000 0.4021000 
1 1 1    4   15   -8 o   8.5680   0.1701   8.6280   0.2663   8.5070   0.2116 0.1205000 0.3402000 
1 1 1    4   15   -5 o   13.220   0.1877   13.030   0.2417   13.400   0.2873 -0.3715000 0.3754000 
1 1 1    4   15   -2 o   7.4290   0.1377   7.5170   0.2061   7.3410   0.1828 0.1758000 0.2755000 
1 1 1    4   15    1 o   7.2620   0.1246   6.9970   0.1706   7.5260   0.1816 -0.5292000 0.2492000 
1 1 1    4   15    4 o   3.0510   0.1943   3.0840   0.2713   3.0190   0.2783 0.6484000E-01 0.3887000 
1 1 1    4   15    7 o   10.130   0.1578   10.050   0.2231   10.200   0.2233 -0.1550000 0.3156000 
1 1 1    4   15   10 o   18.830   0.2235   18.740   0.3143   18.910   0.3178 -0.1728000 0.4470000 
1 1 1    4   15   13 o   7.8000   0.2869  ?   ?    7.8000   0.2869      ?      ? 
1 1 1    4   15   16 o   11.140   0.3109   12.020   0.5231   10.260   0.3362 1.763000 0.6218000 
1 1 1    4   15   19 o   9.5520   0.2903   9.0760   0.3965   10.030   0.4241 -0.9522000 0.5806000 
1 1 1    4   15   22 o   2.2930   0.6323   2.0740   0.8664   2.5120   0.9211 -0.4382000 1.265000 
1 1 1    4   16  -24 o   1.2730   0.4523   1.2540   0.6182   1.2930   0.6604 -0.3849000E-01 0.9046000 
1 1 1    4   16  -21 o   4.2690   0.6534   4.7320   0.6310   3.8060   1.1440 0.9258000 1.307000 
1 1 1    4   16  -18 o   4.0280   0.5104   3.3870   0.8423   4.6700   0.5765 -1.283000 1.021000 
1 1 1    4   16  -15 o   4.8100   0.3361   4.9850   0.4621   4.6350   0.4881 0.3499000 0.6721000 
1 1 1    4   16  -12 o   7.0590   0.2219   7.2460   0.2821   6.8720   0.3427 0.3749000 0.4439000 
1 1 1    4   16   -9 o   10.390   0.1689   10.280   0.2426   10.490   0.2352 -0.2125000 0.3379000 
1 1 1    4   16   -6 o   3.3770   0.3472   3.7600   0.2960   2.9930   0.6282 0.7670000 0.6945000 
1 1 1    4   16   -3 o   13.710   0.1877   13.870   0.2456   13.540   0.2838 0.3344000 0.3753000 
1 1 1    4   16    0 o   9.7980   0.1507   9.9160   0.2274   9.6810   0.1978 0.2351000 0.3014000 
1 1 1    4   16    3 o   19.790   0.2491   19.460   0.3126   20.130   0.3878 -0.6717000 0.4981000 
1 1 1    4   16    6 o   18.910   0.2205   18.640   0.3081   19.180   0.3155 -0.5394000 0.4409000 
1 1 1    4   16    9 o   9.6810   0.1651   9.7910   0.2320   9.5700   0.2350 0.2213000 0.3302000 
1 1 1    4   16   12 o   12.640   0.3106  ?   ?    12.640   0.3106      ?      ? 
1 1 1    4   16   15 o   7.3450   0.4154  ?   ?    7.3450   0.4154      ?      ? 
1 1 1    4   16   18 o   5.1770   0.3616   5.5020   0.5042   4.8520   0.5184 0.6498000 0.7231000 
1 1 1    4   16   21 o   1.8240   0.5574   1.7060   0.7660   1.9420   0.8098 -0.2366000 1.115000 
1 1 1    4   16   24 o   1.1730   0.4172   1.2940   0.6456   1.0520   0.5286 0.2425000 0.8344000 
1 1 1    4   17  -22 f   2.2600   0.5961   2.3660   0.7961   2.1540   0.8876 0.2118000 1.192000 
1 1 1    4   17  -19 o   2.1680   0.6130   1.7770   0.8403   2.5600   0.8926 -0.7838000 1.226000 
1 1 1    4   17  -16 o   6.5590   0.2866   6.2650   0.3772   6.8530   0.4315 -0.5884000 0.5732000 
1 1 1    4   17  -13 f   12.170   0.3871   12.170   0.3871  ?   ?       ?      ? 
1 1 1    4   17  -10 o   2.6300   0.3546   2.7600   0.4667   2.5000   0.5339 0.2596000 0.7091000 
1 1 1    4   17   -7 o   12.880   0.2074   12.570   0.3308   13.200   0.2501 -0.6316000 0.4147000 
1 1 1    4   17   -4 o   1.3040   0.3297   1.2990   0.4987   1.3080   0.4314 -0.8636000E-02 0.6594000 
1 1 1    4   17   -1 o   18.060   0.2092   17.710   0.2901   18.410   0.3016 -0.6997000 0.4185000 
1 1 1    4   17    2 o   14.110   0.1748   14.040   0.2441   14.190   0.2504 -0.1534000 0.3497000 
1 1 1    4   17    5 o   12.130   0.1979   12.200   0.3182   12.060   0.2354 0.1418000 0.3958000 
1 1 1    4   17    8 o   3.3570   0.2455   3.2980   0.3457   3.4160   0.3486 -0.1187000 0.4909000 
1 1 1    4   17   11 o   3.3180   0.4611  ?   ?    3.3180   0.4611      ?      ? 
1 1 1    4   17   14 o   7.8080   0.2520   8.8770   0.3412   6.7390   0.3708 2.138000 0.5039000 
1 1 1    4   17   17 o   8.6300   0.2785   8.4370   0.3936   8.8240   0.3940 -0.3875000 0.5569000 
1 1 1    4   17   20 o   2.0990   0.6161   2.4520   0.9730   1.7460   0.7560 0.7057000 1.232000 
1 1 1    4   17   23 o   1.2920   0.4478   1.2890   0.6387   1.2960   0.6279 -0.6307000E-02 0.8957000 
1 1 1    4   18  -23 o   1.6140   0.5179   1.7980   0.7614   1.4310   0.7021 0.3668000 1.036000 
1 1 1    4   18  -20 o   2.7750   0.5623   3.5790   0.6736   1.9710   0.9004 1.607000 1.125000 
1 1 1    4   18  -17 o   4.5990   0.4089   5.1430   0.4847   4.0550   0.6587 1.088000 0.8178000 
1 1 1    4   18  -14 o   8.7100   0.2532   8.6320   0.3470   8.7880   0.3688 -0.1554000 0.5064000 
1 1 1    4   18  -11 o   14.130   0.2278   14.430   0.2872   13.840   0.3537 0.5951000 0.4556000 
1 1 1    4   18   -8 o   11.400   0.1739   11.460   0.2492   11.340   0.2425 0.1199000 0.3477000 
1 1 1    4   18   -5 o   7.0680   0.1651   7.2950   0.2659   6.8420   0.1958 0.4533000 0.3302000 
1 1 1    4   18   -2 o   10.250   0.1486   10.250   0.2128   10.250   0.2076 0.4263000E-02 0.2972000 
1 1 1    4   18    1 o   4.3060   0.1350   4.0950   0.1918   4.5170   0.1901 -0.4218000 0.2700000 
1 1 1    4   18    4 o   5.4210   0.1477   5.2790   0.2013   5.5640   0.2162 -0.2849000 0.2954000 
1 1 1    4   18    7 f   4.0950   0.2248   4.1770   0.3257   4.0130   0.3101 0.1638000 0.4497000 
1 1 1    4   18   10 o   3.5700   0.4415   1.8790   0.7356   5.2610   0.4884 -3.382000 0.8830000 
1 1 1    4   18   13 o   3.6800   0.4749  ?   ?    3.6800   0.4749      ?      ? 
1 1 1    4   18   16 o   6.6680   0.2823   7.4250   0.3967   5.9110   0.4017 1.514000 0.5646000 
1 1 1    4   18   19 o   5.1020   0.4150   5.4240   0.5725   4.7800   0.6009 0.6439000 0.8300000 
1 1 1    4   18   22 o   1.2910   0.4528   1.2020   0.6025   1.3800   0.6762 -0.1778000 0.9057000 
1 1 1    4   19  -21 o   2.0570   0.5848   2.1350   0.7940   1.9790   0.8589 0.1558000 1.170000 
1 1 1    4   19  -18 o   7.3050   0.3248   6.9270   0.4444   7.6840   0.4739 -0.7576000 0.6496000 
1 1 1    4   19  -15 o   10.580   0.2555   10.220   0.3534   10.940   0.3690 -0.7251000 0.5109000 
1 1 1    4   19  -12 o   11.380   0.2228   11.260   0.2778   11.500   0.3484 -0.2388000 0.4456000 
1 1 1    4   19   -9 o   14.750   0.1968   14.710   0.2795   14.790   0.2773 -0.7394000E-01 0.3937000 
1 1 1    4   19   -6 o   19.090   0.2246   18.980   0.3166   19.210   0.3187 -0.2345000 0.4492000 
1 1 1    4   19   -3 o   18.270   0.2358   18.330   0.3038   18.220   0.3608 0.1082000 0.4717000 
1 1 1    4   19    0 o   4.2060   0.1401   4.1940   0.1915   4.2190   0.2046 -0.2458000E-01 0.2803000 
1 1 1    4   19    3 o   10.440   0.1706   10.190   0.2111   10.690   0.2680 -0.5001000 0.3412000 
1 1 1    4   19    6 o   15.330   0.1941   15.250   0.2717   15.400   0.2773 -0.1518000 0.3882000 
1 1 1    4   19    9 o   20.650   0.2433   20.390   0.3390   20.910   0.3491 -0.5191000 0.4866000 
1 1 1    4   19   12 o   7.4600   0.2533   7.2250   0.3920   7.6960   0.3209 -0.4714000 0.5066000 
1 1 1    4   19   15 o   8.3300   0.2439   8.5500   0.3727   8.1090   0.3148 0.4410000 0.4879000 
1 1 1    4   19   18 o   6.0280   0.5854   9.4300   0.4217   2.6260   1.0920 6.804000 1.171000 
1 1 1    4   19   21 o   5.7990   0.6512   5.7990   0.6512  ?   ?       ?      ? 
1 1 1    4   20  -22 o   1.5520   0.5027   1.7190   0.7412   1.3840   0.6793 0.3347000 1.005000 
1 1 1    4   20  -19 o   3.6900   0.6881   3.5210   0.8259   3.8590   1.1010 -0.3385000 1.376000 
1 1 1    4   20  -16 o   6.8330   0.3302   7.0530   0.4435   6.6140   0.4895 0.4389000 0.6605000 
1 1 1    4   20  -13 o   8.8400   0.3483   8.7740   0.5846   8.9050   0.3789 -0.1307000 0.6966000 
1 1 1    4   20  -10 o   15.840   0.2621   16.060   0.3625   15.620   0.3787 0.4448000 0.5243000 
1 1 1    4   20   -7 o   17.520   0.2475   17.540   0.3929   17.510   0.3012 0.3081000E-01 0.4950000 
1 1 1    4   20   -4 o   11.080   0.1604   11.160   0.2318   11.010   0.2219 0.1502000 0.3209000 
1 1 1    4   20   -1 o   13.300   0.1887   13.620   0.2906   12.980   0.2409 0.6447000 0.3774000 
1 1 1    4   20    2 o   28.030   0.3438   27.940   0.5305   28.110   0.4374 -0.1694000 0.6875000 
1 1 1    4   20    5 o   17.530   0.2431   17.610   0.3835   17.450   0.2990 0.1590000 0.4863000 
1 1 1    4   20    8 o   8.1630   0.1892   8.2890   0.2618   8.0370   0.2732 0.2521000 0.3784000 
1 1 1    4   20   11 o   12.520   0.2734   12.600   0.4731   12.450   0.2742 0.1523000 0.5468000 
1 1 1    4   20   14 o   6.5650   0.4777   10.390   0.5412   2.7380   0.7874 7.654000 0.9554000 
1 1 1    4   20   17 o   10.080   0.2975   10.500   0.4030   9.6570   0.4377 0.8376000 0.5949000 
1 1 1    4   20   20 o   1.8010   0.5582   1.5760   0.7650   2.0260   0.8131 -0.4502000 1.116000 
1 1 1    4   21  -20 o   2.0670   0.5813   2.1600   0.7887   1.9740   0.8542 0.1858000 1.163000 
1 1 1    4   21  -17 o   6.9500   0.3112   6.7610   0.3721   7.1390   0.4990 -0.3782000 0.6225000 
1 1 1    4   21  -14 o   9.2480   0.2514   9.0450   0.3218   9.4510   0.3864 -0.4062000 0.5028000 
1 1 1    4   21  -11 o   7.4990   0.2616   7.5590   0.2945   7.4380   0.4324 0.1206000 0.5232000 
1 1 1    4   21   -8 o   8.0830   0.1851   8.0370   0.2515   8.1300   0.2717 -0.9339000E-01 0.3702000 
1 1 1    4   21   -5 o   12.060   0.1708   12.050   0.2452   12.070   0.2379 -0.1963000E-01 0.3416000 
1 1 1    4   21   -2 o   12.850   0.1694   13.020   0.2427   12.690   0.2364 0.3324000 0.3388000 
1 1 1    4   21    1 o   13.610   0.1754   13.680   0.2468   13.550   0.2494 0.1290000 0.3509000 
1 1 1    4   21    4 o   9.2870   0.1567   9.1300   0.2124   9.4450   0.2305 -0.3156000 0.3134000 
1 1 1    4   21    7 o   6.7270   0.1834   6.5970   0.2671   6.8560   0.2512 -0.2587000 0.3667000 
1 1 1    4   21   10 f   20.910   0.3588   20.960   0.6239   20.870   0.3547 0.9087000E-01 0.7177000 
1 1 1    4   21   13 o   3.2470   0.7002  ?   ?    3.2470   0.7002      ?      ? 
1 1 1    4   21   16 o   3.9270   0.5597   3.2870   0.9856   4.5660   0.5308 -1.279000 1.119000 
1 1 1    4   21   19 o   2.5550   0.6172   3.2100   0.9305   1.9000   0.8112 1.310000 1.234000 
1 1 1    4   21   22 o   1.6440   0.5454   1.8720   0.8387   1.4160   0.6976 0.4565000 1.091000 
1 1 1    4   22  -21 o   1.6690   0.5393   1.5580   0.7006   1.7790   0.8201 -0.2219000 1.079000 
1 1 1    4   22  -18 o   5.7210   0.3912   5.6930   0.4223   5.7480   0.6587 -0.5519000E-01 0.7825000 
1 1 1    4   22  -15 o   8.0130   0.2956   8.0810   0.3647   7.9460   0.4653 0.1356000 0.5912000 
1 1 1    4   22  -12 o   12.560   0.2475   12.720   0.3009   12.400   0.3930 0.3218000 0.4950000 
1 1 1    4   22   -9 o   7.6470   0.2623   8.2180   0.2723   7.0750   0.4485 1.143000 0.5247000 
1 1 1    4   22   -6 o   13.510   0.1860   13.330   0.2652   13.690   0.2608 -0.3642000 0.3720000 
1 1 1    4   22   -3 o   10.530   0.1563   10.490   0.2263   10.570   0.2157 -0.8231000E-01 0.3127000 
1 1 1    4   22    0 o   11.130   0.1577   11.160   0.2186   11.100   0.2274 0.6093000E-01 0.3154000 
1 1 1    4   22    3 o   7.8910   0.1481   7.7400   0.2025   8.0430   0.2161 -0.3038000 0.2962000 
1 1 1    4   22    6 o   15.930   0.2859   15.930   0.2859  ?   ?       ?      ? 
1 1 1    4   22    9 o   13.210   0.2890   13.090   0.4775   13.330   0.3259 -0.2353000 0.5781000 
1 1 1    4   22   15 o   8.4190   0.2798   8.2280   0.4371   8.6090   0.3494 -0.3814000 0.5595000 
1 1 1    4   22   18 o   4.8520   0.5173   5.1840   0.8572   4.5190   0.5793 0.6643000 1.035000 
1 1 1    4   22   21 o   1.5670   0.5145   1.4120   0.6822   1.7220   0.7704 -0.3096000 1.029000 
1 1 1    4   23  -19 o   1.5480   0.5161   1.5400   0.7169   1.5570   0.7427 -0.1769000E-01 1.032000 
1 1 1    4   23  -16 o   4.9640   0.3977   4.9440   0.4126   4.9840   0.6800 -0.3963000E-01 0.7954000 
1 1 1    4   23  -13 o   5.7040   0.4242   5.4680   0.6458   5.9400   0.5502 -0.4713000 0.8484000 
1 1 1    4   23  -10 o   19.410   0.3440   19.410   0.3440  ?   ?       ?      ? 
1 1 1    4   23   -7 o   19.250   0.2920   19.940   0.4131   18.560   0.4128 1.374000 0.5840000 
1 1 1    4   23   -4 o   28.930   0.3177   28.940   0.4507   28.910   0.4479 0.3128000E-01 0.6354000 
1 1 1    4   23   -1 o   7.9940   0.1956   7.9850   0.1899   8.0020   0.3421 -0.1748000E-01 0.3913000 
1 1 1    4   23    2 o   7.8950   0.1562   7.8460   0.1983   7.9450   0.2413 -0.9989000E-01 0.3123000 
1 1 1    4   23    5 o   13.610   0.2743   13.640   0.4787   13.570   0.2680 0.7065000E-01 0.5487000 
1 1 1    4   23    8 o   7.5680   0.2937   8.1770   0.4964   6.9600   0.3140 1.217000 0.5874000 
1 1 1    4   23   11 o   6.2130   0.3813  ?   ?    6.2130   0.3813      ?      ? 
1 1 1    4   23   14 o   2.6680   0.5923   2.8400   0.9107   2.4960   0.7574 0.3436000 1.185000 
1 1 1    4   23   17 o   5.1370   0.4585   6.2230   0.7199   4.0500   0.5679 2.173000 0.9169000 
1 1 1    4   23   20 o   1.6380   0.5557   1.8790   0.8859   1.3970   0.6711 0.4823000 1.111000 
1 1 1    4   24  -20 o   1.6080   0.5280   1.4590   0.6720   1.7570   0.8146 -0.2983000 1.056000 
1 1 1    4   24  -17 o   4.5810   0.5324   6.1740   0.3870   2.9890   0.9919 3.185000 1.065000 
1 1 1    4   24  -14 o   3.0240   0.4821   3.9490   0.4431   2.1000   0.8564 1.850000 0.9642000 
1 1 1    4   24  -11 o   5.4160   0.4441   6.8070   0.3479   4.0240   0.8172 2.782000 0.8882000 
1 1 1    4   24   -8 o   2.3240   0.4475   2.7280   0.5363   1.9190   0.7164 0.8090000 0.8949000 
1 1 1    4   24   -5 o   5.6310   0.2072   5.5520   0.2980   5.7110   0.2879 -0.1591000 0.4144000 
1 1 1    4   24   -2 o   18.120   0.3211   18.350   0.3096   17.880   0.5626 0.4621000 0.6422000 
1 1 1    4   24    1 o   12.830   0.1854   12.800   0.2756   12.850   0.2480 -0.4827000E-01 0.3708000 
1 1 1    4   24    4 o   5.2560   0.1892   5.2940   0.2337   5.2170   0.2976 0.7704000E-01 0.3784000 
1 1 1    4   24    7 o   5.9330   0.2687   6.7220   0.4346   5.1450   0.3161 1.577000 0.5374000 
1 1 1    4   24   10 o   13.040   0.2413   13.480   0.3850   12.600   0.2909 0.8881000 0.4825000 
1 1 1    4   24   13 o   2.3920   0.5545   2.1190   0.8486   2.6650   0.7139 -0.5459000 1.109000 
1 1 1    4   24   16 o   3.0360   0.6177   3.2900   0.8891   2.7820   0.8579 0.5084000 1.235000 
1 1 1    4   24   19 o   1.9900   0.5982   2.0090   0.8561   1.9710   0.8356 0.3729000E-01 1.196000 
1 1 1    4   25  -18 o   1.8780   0.5525   1.9810   0.7560   1.7760   0.8060 0.2054000 1.105000 
1 1 1    4   25  -15 f   3.4750   0.5459   4.0540   0.5426   2.8960   0.9474 1.158000 1.092000 
1 1 1    4   25  -12 o   11.110   0.2660   11.210   0.3194   11.010   0.4256 0.1989000 0.5321000 
1 1 1    4   25   -9 o   5.6150   0.3380   6.6900   0.3535   4.5410   0.5763 2.149000 0.6761000 
1 1 1    4   25   -6 o   8.0560   0.1929   8.0720   0.2576   8.0410   0.2872 0.3175000E-01 0.3858000 
1 1 1    4   25   -3 o   4.9060   0.2671   4.8390   0.2329   4.9730   0.4808 -0.1340000 0.5342000 
1 1 1    4   25    0 o   5.0700   0.2351   4.9220   0.1722   5.2180   0.4375 -0.2958000 0.4701000 
1 1 1    4   25    3 o   20.600   0.3521   20.330   0.6124   20.880   0.3476 -0.5502000 0.7042000 
1 1 1    4   25    6 o   8.7980   0.2360  ?   ?    8.7980   0.2360      ?      ? 
1 1 1    4   25    9 o   7.4150   0.3433  ?   ?    7.4150   0.3433      ?      ? 
1 1 1    4   25   12 o   9.1620   0.2699   9.0140   0.4638   9.3090   0.2760 -0.2945000 0.5398000 
1 1 1    4   25   15 o   8.2050   0.3052   7.9140   0.4918   8.4970   0.3615 -0.5833000 0.6103000 
1 1 1    4   25   18 o   1.5550   0.4950   1.2440   0.6181   1.8670   0.7733 -0.6229000 0.9899000 
1 1 1    4   26  -19 o   1.2100   0.4246   1.2150   0.5997   1.2050   0.6012 0.1055000E-01 0.8492000 
1 1 1    4   26  -16 o   1.6430   0.5516   1.4460   0.6468   1.8400   0.8938 -0.3938000 1.103000 
1 1 1    4   26  -13 o   6.3970   0.5109   6.3890   0.6241   6.4040   0.8090 -0.1440000E-01 1.022000 
1 1 1    4   26  -10 o   1.8910   0.5311   2.2180   0.7727   1.5640   0.7289 0.6544000 1.062000 
1 1 1    4   26   -7 o   1.8680   0.5370   1.6090   0.6454   2.1280   0.8585 -0.5191000 1.074000 
1 1 1    4   26   -4 o   12.380   0.2300   12.730   0.2594   12.030   0.3799 0.7051000 0.4600000 
1 1 1    4   26   -1 o   14.300   0.3268   14.630   0.3880   13.960   0.5259 0.6676000 0.6536000 
1 1 1    4   26    2 o   21.630   0.2863   21.040   0.4528   22.210   0.3504 -1.174000 0.5725000 
1 1 1    4   26    5 o   12.750   0.2318   12.660   0.3710   12.840   0.2779 -0.1803000 0.4636000 
1 1 1    4   26    8 o   3.8660   0.4043   4.1890   0.6601   3.5430   0.4672 0.6456000 0.8087000 
1 1 1    4   26   11 o   6.0060   0.3632   5.7030   0.6284   6.3100   0.3642 -0.6072000 0.7263000 
1 1 1    4   26   14 o   5.8310   0.3579   5.8580   0.6059   5.8040   0.3810 0.5373000E-01 0.7158000 
1 1 1    4   26   17 o   1.8190   0.5554   1.7840   0.8076   1.8550   0.7627 -0.7126000E-01 1.111000 
1 1 1    4   27  -17 o   3.0440   0.5964   3.5700   0.7129   2.5190   0.9564 1.051000 1.193000 
1 1 1    4   27  -14 o   5.9480   0.5706   6.5710   0.3739   5.3260   1.0780 1.245000 1.141000 
1 1 1    4   27  -11 f   7.0530   0.2944   7.4730   0.2713   6.6330   0.5224 0.8398000 0.5887000 
1 1 1    4   27   -8 o   7.1830   0.3419   7.4240   0.4710   6.9420   0.4956 0.4821000 0.6837000 
1 1 1    4   27   -5 o   10.720   0.2276   10.420   0.2590   11.020   0.3742 -0.5915000 0.4551000 
1 1 1    4   27   -2 o   5.6030   0.3459   5.9510   0.4737   5.2550   0.5041 0.6958000 0.6918000 
1 1 1    4   27    1 o   5.6100   0.2552   5.5820   0.4517   5.6380   0.2376 -0.5591000E-01 0.5104000 
1 1 1    4   27    4 o   22.430   0.2871   22.160   0.4773   22.700   0.3194 -0.5359000 0.5743000 
1 1 1    4   27    7 o   13.600   0.2331   13.720   0.3973   13.480   0.2438 0.2343000 0.4661000 
1 1 1    4   27   10 o   3.8480   0.5099   3.5340   0.8579   4.1620   0.5512 -0.6279000 1.020000 
1 1 1    4   27   13 o   7.7950   0.3047   8.1680   0.5229   7.4230   0.3128 0.7452000 0.6093000 
1 1 1    4   27   16 o   1.3570   0.4677   1.3600   0.6646   1.3540   0.6582 0.5557000E-02 0.9353000 
1 1 1    4   28  -18 o   1.1900   0.4244   1.1980   0.5985   1.1810   0.6019 0.1682000E-01 0.8488000 
1 1 1    4   28  -15 o   2.3620   0.5654   2.8200   0.6927   1.9050   0.8938 0.9160000 1.131000 
1 1 1    4   28  -12 o   6.1870   0.3761   6.7450   0.3092   5.6300   0.6858 1.115000 0.7523000 
1 1 1    4   28   -9 o   10.360   0.2458   10.510   0.2351   10.220   0.4317 0.2881000 0.4916000 
1 1 1    4   28   -6 o   14.390   0.2399   14.570   0.2625   14.200   0.4016 0.3682000 0.4798000 
1 1 1    4   28   -3 o   9.4300   0.2150   9.5360   0.1691   9.3230   0.3955 0.2130000 0.4301000 
1 1 1    4   28    0 o   10.430   0.2678   10.270   0.3708   10.600   0.3866 -0.3276000 0.5356000 
1 1 1    4   28    3 o   13.670   0.2253   13.840   0.3900   13.510   0.2258 0.3322000 0.4507000 
1 1 1    4   28    6 o   17.110   0.2591   17.010   0.4202   17.200   0.3033 -0.1858000 0.5183000 
1 1 1    4   28    9 f   11.640   0.2463   11.470   0.4224   11.810   0.2536 -0.3438000 0.4926000 
1 1 1    4   28   12 o   6.0040   0.3655   5.8300   0.6435   6.1790   0.3466 -0.3495000 0.7309000 
1 1 1    4   28   15 o   1.7390   0.5463   1.7130   0.7913   1.7650   0.7533 -0.5282000E-01 1.093000 
1 1 1    4   28   18 o   1.1920   0.4268   1.1180   0.5731   1.2660   0.6327 -0.1486000 0.8536000 
1 1 1    4   29  -16 f   1.6020   0.5127   1.4970   0.6602   1.7070   0.7847 -0.2106000 1.025000 
1 1 1    4   29  -13 o   2.7790   0.6717   3.1360   0.8195   2.4220   1.0650 0.7143000 1.343000 
1 1 1    4   29  -10 o   3.4520   0.5165   3.5100   0.4576   3.3930   0.9261 0.1169000 1.033000 
1 1 1    4   29   -7 o   5.2850   0.3327   5.2510   0.2664   5.3190   0.6099 -0.6748000E-01 0.6655000 
1 1 1    4   29   -4 o   4.6290   0.4276   5.4580   0.1730   3.8000   0.8375 1.658000 0.8552000 
1 1 1    4   29   -1 o   12.280   0.3417   12.880   0.3982   11.680   0.5554 1.194000 0.6834000 
1 1 1    4   29    2 o   5.1760   0.3102   4.8160   0.5846   5.5360   0.2075 -0.7197000 0.6204000 
1 1 1    4   29    5 o   6.8360   0.4108   8.4160   0.6734   5.2550   0.4707 3.161000 0.8216000 
1 1 1    4   29    8 o   3.0650   0.5518   3.1070   0.9397   3.0240   0.5789 0.8287000E-01 1.104000 
1 1 1    4   29   11 o   5.7570   0.4618   5.9100   0.5793   5.6030   0.7194 0.3068000 0.9236000 
1 1 1    4   29   14 o   1.9100   0.6049   2.1420   0.8933   1.6790   0.8159 0.4625000 1.210000 
1 1 1    4   29   17 o   1.3800   0.4826   1.2720   0.6427   1.4890   0.7201 -0.2169000 0.9652000 
1 1 1    4   30  -14 o   3.3580   0.5592   4.6630   0.5690   2.0520   0.9628 2.610000 1.118000 
1 1 1    4   30  -11 o   4.0990   0.5025   5.1230   0.3844   3.0750   0.9287 2.048000 1.005000 
1 1 1    4   30   -8 o   5.0640   0.5228   4.1820   0.8524   5.9460   0.6057 -1.764000 1.046000 
1 1 1    4   30   -5 o   5.9930   0.3300   6.5350   0.1964   5.4510   0.6301 1.083000 0.6600000 
1 1 1    4   30   -2 o   5.0660   0.5677   4.7470   0.9728   5.3840   0.5856 -0.6367000 1.135000 
1 1 1    4   30    1 o   12.970   0.3697   13.110   0.6151   12.830   0.4102 0.2878000 0.7393000 
1 1 1    4   30    4 o   12.710   0.3256   12.880   0.5988   12.530   0.2556 0.3556000 0.6511000 
1 1 1    4   30    7 o   2.6330   0.5601   3.1650   0.9161   2.1000   0.6446 1.065000 1.120000 
1 1 1    4   30   10 o   2.8050   0.5914   2.4880   0.9401   3.1210   0.7179 -0.6330000 1.183000 
1 1 1    4   30   13 o   1.6280   0.5097   1.4510   0.7026   1.8050   0.7386 -0.3543000 1.019000 
1 1 1    4   30   16 o   1.4530   0.5019   1.4950   0.7476   1.4100   0.6699 0.8525000E-01 1.004000 
1 1 1    4   31  -15 o   1.7420   0.5438   1.1750   0.5590   2.3090   0.9330 -1.133000 1.088000 
1 1 1    4   31  -12 o   2.3320   0.5731   2.0490   0.6790   2.6150   0.9234 -0.5661000 1.146000 
1 1 1    4   31   -9 o   2.6460   0.5618   2.5370   0.6242   2.7560   0.9342 -0.2189000 1.124000 
1 1 1    4   31   -6 o   2.3570   0.5037   2.5580   0.4738   2.1560   0.8891 0.4013000 1.007000 
1 1 1    4   31   -3 o   2.6390   0.6599   2.5730   0.9041   2.7040   0.9614 -0.1308000 1.320000 
1 1 1    4   31    0 o   11.140   0.2873   11.100   0.4006   11.180   0.4119 -0.7795000E-01 0.5745000 
1 1 1    4   31    3 o   10.200   0.2420   10.040   0.4345   10.350   0.2132 -0.3089000 0.4840000 
1 1 1    4   31    6 o   12.820   0.2482   12.670   0.4263   12.970   0.2543 -0.2988000 0.4964000 
1 1 1    4   31    9 o   3.1360   0.5274   2.4990   0.9362   3.7740   0.4860 -1.274000 1.055000 
1 1 1    4   31   12 o   1.6320   0.5247   1.8590   0.8299   1.4050   0.6421 0.4549000 1.049000 
1 1 1    4   31   15 o   1.7630   0.5559   1.6300   0.7686   1.8960   0.8032 -0.2666000 1.112000 
1 1 1    4   32  -13 o   1.3960   0.4715   1.2700   0.5902   1.5230   0.7354 -0.2528000 0.9430000 
1 1 1    4   32  -10 o   5.0870   0.6380   6.0180   0.3032   4.1560   1.2400 1.862000 1.276000 
1 1 1    4   32   -7 o   5.8830   0.3755   6.8340   0.2437   4.9320   0.7104 1.901000 0.7510000 
1 1 1    4   32   -4 o   4.1020   0.5602   3.6710   0.8479   4.5330   0.7322 -0.8619000 1.120000 
1 1 1    4   32   -1 o   2.9930   0.6070   3.5950   0.8260   2.3910   0.8896 1.204000 1.214000 
1 1 1    4   32    2 o   2.6400   0.4707   2.6130   0.8740   2.6680   0.3498 -0.5494000E-01 0.9414000 
1 1 1    4   32    5 o   6.0420   0.3477   5.7890   0.5974   6.2940   0.3559 -0.5057000 0.6954000 
1 1 1    4   32    8 o   2.0290   0.4957   1.6590   0.7668   2.3990   0.6286 -0.7400000 0.9915000 
1 1 1    4   32   11 o   1.8620   0.5263   1.5730   0.7390   2.1520   0.7495 -0.5787000 1.053000 
1 1 1    4   32   14 o   1.2600   0.4397   1.3220   0.6544   1.1990   0.5873 0.1222000 0.8793000 
1 1 1    4   33  -11 o   1.7210   0.4809   2.0220   0.6658   1.4190   0.6942 0.6025000 0.9618000 
1 1 1    4   33   -8 o   1.6700   0.5473   1.5920   0.6834   1.7470   0.8551 -0.1547000 1.095000 
1 1 1    4   33   -5 o   5.4310   0.3687   5.5460   0.1856   5.3160   0.7137 0.2302000 0.7374000 
1 1 1    4   33   -2 o   2.6750   0.6386   2.3900   0.9074   2.9610   0.8988 -0.5706000 1.277000 
1 1 1    4   33    1 o   10.330   0.3164   10.270   0.4540   10.390   0.4407 -0.1224000 0.6327000 
1 1 1    4   33    4 o   6.5210   0.2911   6.5230   0.5270   6.5180   0.2473 0.5069000E-02 0.5821000 
1 1 1    4   33    7 o   2.6890   0.5716   2.8820   0.9715   2.4960   0.6027 0.3854000 1.143000 
1 1 1    4   33   10 o   1.5740   0.5145   1.6390   0.7602   1.5090   0.6936 0.1299000 1.029000 
1 1 1    4   33   13 o   1.2780   0.4445   1.4050   0.6875   1.1510   0.5637 0.2542000 0.8890000 
1 1 1    4   34   -9 o   6.8650   0.3270   6.7650   0.3423   6.9660   0.5572 -0.2013000 0.6539000 
1 1 1    4   34   -6 o   1.7790   0.5767   1.3210   0.5110   2.2380   1.0340 -0.9172000 1.153000 
1 1 1    4   34   -3 o   2.5830   0.6534   2.8200   0.9386   2.3470   0.9093 0.4724000 1.307000 
1 1 1    4   34    0 o   3.7280   0.5924   4.3300   0.7323   3.1250   0.9313 1.205000 1.185000 
1 1 1    4   34    3 o   4.0820   0.4281   4.1140   0.8104   4.0500   0.2764 0.6400000E-01 0.8562000 
1 1 1    4   34    6 o   2.6730   0.5535   2.3610   0.9778   2.9850   0.5188 -0.6242000 1.107000 
1 1 1    4   34    9 o   2.9920   0.5312   2.5340   0.9278   3.4500   0.5176 -0.9159000 1.062000 
1 1 1    4   35  -10 f   1.5070   0.4930   1.3050   0.5890   1.7100   0.7907 -0.4047000 0.9860000 
1 1 1    4   35   -7 o   4.0340   0.4699   4.8500   0.2677   3.2190   0.9008 1.630000 0.9397000 
1 1 1    4   35   -4 o   1.6060   0.5500   1.4420   0.6886   1.7710   0.8579 -0.3293000 1.100000 
1 1 1    4   35   -1 o   1.7210   0.5539   1.6020   0.7712   1.8410   0.7953 -0.2391000 1.108000 
1 1 1    4   35    2 o   6.4490   0.4423   6.9630   0.6221   5.9340   0.6289 1.029000 0.8846000 
1 1 1    4   35    5 o   5.6480   0.3634   5.7880   0.5995   5.5080   0.4110 0.2796000 0.7268000 
1 1 1    4   35    8 o   1.3200   0.4363   1.3690   0.6608   1.2720   0.5700 0.9663000E-01 0.8727000 
1 1 1    4   36   -8 o   1.7640   0.4197   2.2610   0.5501   1.2660   0.6341 0.9950000 0.8395000 
1 1 1    4   36   -5 o   2.5070   0.6271   2.4640   0.8552   2.5500   0.9173 -0.8620000E-01 1.254000 
1 1 1    4   36   -2 o   2.5390   0.6103   2.7670   0.8417   2.3110   0.8840 0.4559000 1.221000 
1 1 1    4   36    1 o   4.6080   0.6267   5.5050   0.5629   3.7110   1.1200 1.794000 1.253000 
1 1 1    4   36    4 o   4.5220   0.3986   4.2170   0.7513   4.8270   0.2669 -0.6098000 0.7972000 
1 1 1    4   36    7 o   1.6380   0.4747   1.4870   0.7007   1.7890   0.6408 -0.3020000 0.9495000 
1 1 1    4   37   -3 o   1.7870   0.5402   2.0610   0.8202   1.5130   0.7032 0.5485000 1.080000 
1 1 1    4   37    0 o   1.2580   0.4327   1.3180   0.6343   1.1980   0.5888 0.1202000 0.8654000 
1 1 1    4   37    3 o   1.6080   0.4632   2.0450   0.8034   1.1720   0.4612 0.8731000 0.9264000 
1 1 1    5    1  -26 o   2.1230   0.6093   2.5040   0.8224   1.7420   0.8992 0.7623000 1.219000 
1 1 1    5    1  -23 o   2.7070   0.7917   2.7360   0.9165   2.6780   1.2910 0.5773000E-01 1.583000 
1 1 1    5    1  -20 o   1.4360   0.4654   1.3110   0.5842   1.5610   0.7247 -0.2503000 0.9309000 
1 1 1    5    1  -17 o   19.750   0.3333   19.750   0.3333  ?   ?       ?      ? 
1 1 1    5    1  -14 o   4.6550   0.2247   4.6890   0.2806   4.6210   0.3509 0.6713000E-01 0.4493000 
1 1 1    5    1  -11 o   14.700   0.1823   15.110   0.2621   14.280   0.2536 0.8257000 0.3647000 
1 1 1    5    1   -8 o   47.680   0.4946   47.390   0.6951   47.980   0.7038 -0.5907000 0.9892000 
1 1 1    5    1   -5 o   57.300   0.8428   57.970   0.8463   56.640   1.4580 1.323000 1.686000 
1 1 1    5    1   -2 o   29.970   0.3820   30.160   0.5438   29.770   0.5368 0.3909000 0.7641000 
1 1 1    5    1    1 o   30.220   0.3507   30.240   0.5448   30.190   0.4418 0.5528000E-01 0.7014000 
1 1 1    5    1    4 o   37.010   0.3830   36.840   0.5390   37.180   0.5444 -0.3404000 0.7661000 
1 1 1    5    1    7 o   7.2590   0.2180  ?   ?    7.2590   0.2180      ?      ? 
1 1 1    5    1   10 o   23.220   0.2826   23.170   0.4377   23.280   0.3577 -0.1081000 0.5653000 
1 1 1    5    1   13 o   14.510   0.2026   14.420   0.3122   14.590   0.2583 -0.1611000 0.4052000 
1 1 1    5    1   16 f   12.780   0.2078   12.510   0.3267   13.040   0.2568 -0.5304000 0.4156000 
1 1 1    5    1   19 o   17.150   0.3689   15.490   0.6590   18.800   0.3319 -3.312000 0.7378000 
1 1 1    5    1   22 o   5.9020   0.7897   3.6400   1.5460   8.1640   0.3216 -4.525000 1.579000 
1 1 1    5    1   25 o   1.7250   0.6199   2.0750   1.0570   1.3740   0.6488 0.7012000 1.240000 
1 1 1    5    2  -27 o   1.5260   0.7217   1.5260   0.7217  ?   ?       ?      ? 
1 1 1    5    2  -24 o   3.9260   0.8300   4.4440   0.5225   3.4080   1.5760 1.036000 1.660000 
1 1 1    5    2  -21 o   7.9340   0.2972   8.3120   0.2822   7.5560   0.5232 0.7559000 0.5945000 
1 1 1    5    2  -18 o   6.4800   0.5845   9.8260   0.3334   3.1350   1.1210 6.691000 1.169000 
1 1 1    5    2  -15 o   6.6170   0.1994   6.5010   0.2482   6.7330   0.3121 -0.2323000 0.3988000 
1 1 1    5    2  -12 o   8.5120   0.2140   8.5010   0.3502   8.5230   0.2461 -0.2173000E-01 0.4280000 
1 1 1    5    2   -9 o   28.940   0.3067   29.110   0.4368   28.770   0.4306 0.3416000 0.6133000 
1 1 1    5    2   -6 o   23.930   0.3963   26.380   0.6839   21.490   0.4008 4.890000 0.7927000 
1 1 1    5    2   -3 o   16.610   0.2228   16.680   0.3163   16.550   0.3140 0.1286000 0.4457000 
1 1 1    5    2    0 o   23.860   0.4346  ?   ?    23.860   0.4346      ?      ? 
1 1 1    5    2    3 o   29.940   0.3111   29.560   0.4343   30.310   0.4456 -0.7446000 0.6223000 
1 1 1    5    2    6 o   65.330   0.7570   65.080   0.9498   65.580   1.1790 -0.4950000 1.514000 
1 1 1    5    2    9 o   3.5610   0.1586   3.7130   0.2173   3.4100   0.2312 0.3030000 0.3173000 
1 1 1    5    2   12 o   2.3940   0.3200   2.3890   0.4551   2.3980   0.4501 -0.9255000E-02 0.6401000 
1 1 1    5    2   15 o   9.9320   0.1828   9.9270   0.2830   9.9370   0.2314 -0.1010000E-01 0.3656000 
1 1 1    5    2   18 o   5.2060   0.5274   4.6870   0.9812   5.7250   0.3872 -1.038000 1.055000 
1 1 1    5    2   21 o   3.1900   0.6083   2.6240   1.1020   3.7560   0.5160 -1.132000 1.217000 
1 1 1    5    2   24 o   2.4360   0.7976   2.9300   1.3860   1.9410   0.7891 0.9883000 1.595000 
1 1 1    5    2   27 o   1.4060   0.5010   1.3930   0.7239   1.4200   0.6928 -0.2768000E-01 1.002000 
1 1 1    5    3  -25 o   2.3810   0.7242   2.3900   0.8131   2.3720   1.1990 0.1843000E-01 1.448000 
1 1 1    5    3  -22 o   2.9480   0.5849   2.8430   0.6644   3.0520   0.9627 -0.2094000 1.170000 
1 1 1    5    3  -19 o   4.9820   0.3417   5.1370   0.3941   4.8270   0.5583 0.3097000 0.6834000 
1 1 1    5    3  -16 o   14.930   0.2265   15.040   0.2814   14.830   0.3549 0.2139000 0.4530000 
1 1 1    5    3  -13 o   5.8620   0.1852   5.8050   0.2263   5.9180   0.2932 -0.1130000 0.3704000 
1 1 1    5    3  -10 o   22.660   0.2481   22.680   0.3524   22.650   0.3493 0.3458000E-01 0.4962000 
1 1 1    5    3   -7 f   34.220   0.3576   34.140   0.5050   34.290   0.5065 -0.1453000 0.7152000 
1 1 1    5    3   -4 o   30.290   0.3871   30.320   0.5484   30.260   0.5466 0.6119000E-01 0.7743000 
1 1 1    5    3   -1 f   5.9260   0.1182   6.0290   0.1683   5.8230   0.1660 0.2061000 0.2364000 
1 1 1    5    3    2 o   16.260   0.2189   16.160   0.3072   16.360   0.3121 -0.1928000 0.4379000 
1 1 1    5    3    5 o   33.020   0.4218   32.920   0.5943   33.120   0.5986 -0.2014000 0.8435000 
1 1 1    5    3    8 o   26.290   0.2799   26.430   0.3976   26.150   0.3942 0.2855000 0.5599000 
1 1 1    5    3   11 o   8.0110   0.1927   7.8420   0.1991   8.1790   0.3299 -0.3364000 0.3853000 
1 1 1    5    3   14 o   12.070   0.1896   12.030   0.2928   12.110   0.2410 -0.7919000E-01 0.3792000 
1 1 1    5    3   17 o   7.5210   0.2784   7.4990   0.4571   7.5430   0.3178 -0.4402000E-01 0.5567000 
1 1 1    5    3   20 o   6.6900   0.4668   5.9810   0.8852   7.3980   0.2969 -1.417000 0.9337000 
1 1 1    5    3   23 o   4.7070   0.7749  ?   ?    4.7070   0.7749      ?      ? 
1 1 1    5    3   26 f   1.7270   0.5818   1.6680   0.8620   1.7850   0.7816 -0.1173000 1.164000 
1 1 1    5    4  -26 o   1.4570   0.5118   1.4140   0.6640   1.5000   0.7790 -0.8575000E-01 1.024000 
1 1 1    5    4  -23 o   2.2410   0.7507   1.9340   0.8277   2.5480   1.2530 -0.6139000 1.501000 
1 1 1    5    4  -20 o   7.8770   0.5723   13.350   0.3065   2.4040   1.1030 10.95000 1.145000 
1 1 1    5    4  -17 o   5.2470   0.3040   5.4110   0.4017   5.0830   0.4565 0.3288000 0.6081000 
1 1 1    5    4  -14 o   11.310   0.1712   11.680   0.2445   10.950   0.2398 0.7267000 0.3425000 
1 1 1    5    4  -11 o   5.0390   0.2067   4.8150   0.2290   5.2620   0.3442 -0.4469000 0.4134000 
1 1 1    5    4   -8 o   29.410   0.3109   29.350   0.4399   29.480   0.4394 -0.1275000 0.6218000 
1 1 1    5    4   -5 o   59.260   0.8707   59.910   0.8744   58.610   1.5060 1.302000 1.741000 
1 1 1    5    4   -2 o   42.310   0.4897   42.440   0.7607   42.180   0.6169 0.2672000 0.9794000 
1 1 1    5    4    1 o   27.900   0.2911   28.150   0.4153   27.640   0.4079 0.5050000 0.5821000 
1 1 1    5    4    4 o   39.890   0.4125   39.840   0.5823   39.950   0.5845 -0.1108000 0.8250000 
1 1 1    5    4    7 o   25.200   0.2690   25.220   0.3802   25.190   0.3808 0.3109000E-01 0.5381000 
1 1 1    5    4   10 o   17.260   0.1989   17.090   0.2781   17.420   0.2844 -0.3294000 0.3978000 
1 1 1    5    4   13 o   10.470   0.1589   10.340   0.2201   10.600   0.2293 -0.2608000 0.3178000 
1 1 1    5    4   16 f   8.0390   0.1934   8.2180   0.2941   7.8600   0.2512 0.3584000 0.3868000 
1 1 1    5    4   19 o   13.100   0.3010   13.900   0.5327   12.300   0.2805 1.596000 0.6020000 
1 1 1    5    4   22 o   3.7110   0.5925   2.4410   1.0960   4.9810   0.4516 -2.539000 1.185000 
1 1 1    5    4   25 o   2.8590   0.6119   1.7250   0.8720   3.9920   0.8588 -2.267000 1.224000 
1 1 1    5    5  -24 o   6.9900   0.5351   6.9900   0.5351  ?   ?       ?      ? 
1 1 1    5    5  -21 o   5.1120   0.4788   8.4870   0.4027   1.7370   0.8688 6.750000 0.9575000 
1 1 1    5    5  -18 o   4.7970   0.3746   5.0020   0.4501   4.5910   0.5989 0.4104000 0.7491000 
1 1 1    5    5  -15 o   16.430   0.2097   16.240   0.2912   16.620   0.3019 -0.3809000 0.4195000 
1 1 1    5    5  -12 o   5.9960   0.1791   6.1660   0.2847   5.8270   0.2172 0.3392000 0.3581000 
1 1 1    5    5   -9 o   14.880   0.1783   15.000   0.2558   14.760   0.2483 0.2392000 0.3565000 
1 1 1    5    5   -6 o   52.080   0.6087   53.420   0.9647   50.750   0.7426 2.676000 1.217000 
1 1 1    5    5   -3 f   26.790   0.2813   26.650   0.3961   26.930   0.3996 -0.2781000 0.5626000 
1 1 1    5    5    0 o   34.110   0.6154  ?   ?    34.110   0.6154      ?      ? 
1 1 1    5    5    3 o   17.110   0.2314   17.360   0.3312   16.860   0.3232 0.4983000 0.4628000 
1 1 1    5    5    6 o   12.850   0.2233  ?   ?    12.850   0.2233      ?      ? 
1 1 1    5    5    9 f   12.500   0.1594   12.650   0.2253   12.340   0.2255 0.3071000 0.3187000 
1 1 1    5    5   12 o   3.6970   0.2210   3.5810   0.3492   3.8140   0.2709 -0.2328000 0.4419000 
1 1 1    5    5   15 o   3.8140   0.2336   4.0150   0.3158   3.6130   0.3444 0.4022000 0.4673000 
1 1 1    5    5   18 o   10.070   0.2689   10.180   0.4675   9.9530   0.2660 0.2303000 0.5379000 
1 1 1    5    5   21 o   2.5780   0.6012   2.2110   0.9795   2.9440   0.6974 -0.7328000 1.202000 
1 1 1    5    5   24 o   2.0300   0.6366   2.0870   0.9944   1.9730   0.7952 0.1141000 1.273000 
1 1 1    5    6  -25 o   1.7580   0.5711   1.7950   0.7850   1.7200   0.8297 0.7484000E-01 1.142000 
1 1 1    5    6  -22 o   5.3120   0.4474   5.8110   0.4645   4.8140   0.7649 0.9977000 0.8948000 
1 1 1    5    6  -19 o   5.7100   0.5702   7.9260   0.3113   3.4950   1.0970 4.432000 1.140000 
1 1 1    5    6  -16 o   3.7960   0.3313   3.9260   0.3867   3.6670   0.5380 0.2595000 0.6626000 
1 1 1    5    6  -13 o   8.7320   0.1826   8.8970   0.2887   8.5680   0.2236 0.3288000 0.3651000 
1 1 1    5    6  -10 o   30.670   0.3703   31.220   0.5841   30.120   0.4553 1.107000 0.7406000 
1 1 1    5    6   -7 o   9.5110   0.1656   9.4460   0.2371   9.5770   0.2313 -0.1310000 0.3312000 
1 1 1    5    6   -4 o   27.450   0.3233   27.520   0.4105   27.370   0.4996 0.1504000 0.6466000 
1 1 1    5    6   -1 o   28.870   0.3022   28.210   0.4183   29.540   0.4364 -1.339000 0.6045000 
1 1 1    5    6    2 o   30.550   0.3193   29.970   0.4432   31.120   0.4596 -1.155000 0.6385000 
1 1 1    5    6    5 o   26.220   0.3417   25.920   0.4768   26.520   0.4896 -0.6074000 0.6835000 
1 1 1    5    6    8 o   4.2170   0.1532   4.6030   0.1974   3.8300   0.2343 0.7729000 0.3064000 
1 1 1    5    6   11 o   9.9380   0.1709   9.9170   0.2101   9.9580   0.2697 -0.4125000E-01 0.3419000 
1 1 1    5    6   14 o   14.780   0.1904   14.840   0.2684   14.730   0.2702 0.1159000 0.3809000 
1 1 1    5    6   17 o   1.9770   0.4914   1.4220   0.5744   2.5320   0.7975 -1.110000 0.9828000 
1 1 1    5    6   20 o   7.2580   0.3486   7.5190   0.5585   6.9980   0.4174 0.5213000 0.6973000 
1 1 1    5    6   23 o   3.7950   0.6411   2.5390   1.1430   5.0510   0.5813 -2.513000 1.282000 
1 1 1    5    6   26 o   1.4880   0.5182   1.4790   0.7569   1.4970   0.7079 -0.1856000E-01 1.036000 
1 1 1    5    7  -26 o   1.2740   0.4554   1.1320   0.5606   1.4160   0.7178 -0.2842000 0.9108000 
1 1 1    5    7  -23 o   2.1310   0.6324   2.2550   0.8944   2.0070   0.8943 0.2484000 1.265000 
1 1 1    5    7  -20 o   1.6610   0.4843   2.0170   0.7373   1.3060   0.6280 0.7103000 0.9685000 
1 1 1    5    7  -17 o   9.2250   0.2425   9.3700   0.3263   9.0810   0.3587 0.2883000 0.4849000 
1 1 1    5    7  -14 o   10.940   0.1729   11.070   0.2476   10.800   0.2414 0.2753000 0.3458000 
1 1 1    5    7  -11 o   1.6650   0.3637   1.6860   0.5649   1.6440   0.4581 0.4270000E-01 0.7273000 
1 1 1    5    7   -8 o   27.770   0.3340   27.540   0.4186   28.000   0.5205 -0.4632000 0.6680000 
1 1 1    5    7   -5 o   63.600   0.7411   63.810   1.1550   63.390   0.9295 0.4213000 1.482000 
1 1 1    5    7   -2 o   29.890   0.3131   29.660   0.4395   30.130   0.4461 -0.4637000 0.6262000 
1 1 1    5    7    1 o   41.760   0.4837   42.100   0.6165   41.420   0.7454 0.6736000 0.9674000 
1 1 1    5    7    4 o   12.390   0.2714   12.390   0.2714  ?   ?       ?      ? 
1 1 1    5    7    7 f   5.9120   0.1744   5.6600   0.2472   6.1650   0.2461 -0.5051000 0.3488000 
1 1 1    5    7   10 o   10.290   0.1637   10.450   0.2119   10.120   0.2495 0.3296000 0.3273000 
1 1 1    5    7   13 o   8.9300   0.1617   8.8300   0.2238   9.0290   0.2334 -0.1992000 0.3233000 
1 1 1    5    7   16 o   16.690   0.3174   16.570   0.5118   16.810   0.3756 -0.2358000 0.6348000 
1 1 1    5    7   19 o   1.7880   0.4835   2.3280   0.7813   1.2490   0.5697 1.079000 0.9670000 
1 1 1    5    7   22 o   4.8730   0.5148  ?   ?    4.8730   0.5148      ?      ? 
1 1 1    5    7   25 o   1.7190   0.5853   1.8400   0.9148   1.5970   0.7305 0.2436000 1.171000 
1 1 1    5    8  -24 o   2.2010   0.6577   2.3280   0.9320   2.0740   0.9284 0.2536000 1.315000 
1 1 1    5    8  -21 o   2.2060   0.5857   2.1050   0.7814   2.3080   0.8727 -0.2024000 1.171000 
1 1 1    5    8  -18 o   7.1080   0.2642   7.3750   0.3235   6.8400   0.4179 0.5349000 0.5285000 
1 1 1    5    8  -15 o   2.6510   0.3712   2.3270   0.5724   2.9760   0.4727 -0.6490000 0.7424000 
1 1 1    5    8  -12 o   12.360   0.1952   12.190   0.2482   12.530   0.3013 -0.3443000 0.3904000 
1 1 1    5    8   -9 o   9.1430   0.1756   9.0730   0.2549   9.2120   0.2416 -0.1390000 0.3512000 
1 1 1    5    8   -6 o   41.750   0.4900   42.220   0.7681   41.270   0.6087 0.9409000 0.9800000 
1 1 1    5    8   -3 o   29.020   0.3428   28.660   0.4274   29.380   0.5362 -0.7209000 0.6857000 
1 1 1    5    8    0 o   56.320   0.6518   56.860   0.8320   55.770   1.0040 1.096000 1.304000 
1 1 1    5    8    3 o   49.530   0.5746   49.330   0.8882   49.740   0.7293 -0.4123000 1.149000 
1 1 1    5    8    6 o   13.010   0.1825   12.720   0.2816   13.300   0.2323 -0.5755000 0.3650000 
1 1 1    5    8    9 o   14.960   0.2221   15.110   0.3064   14.810   0.3216 0.2996000 0.4442000 
1 1 1    5    8   12 o   9.5040   0.1801   9.4770   0.2761   9.5320   0.2313 -0.5593000E-01 0.3602000 
1 1 1    5    8   15 o   11.120   0.1758   11.220   0.2469   11.020   0.2502 0.2013000 0.3515000 
1 1 1    5    8   18 o   3.8420   0.4535   4.0120   0.7894   3.6710   0.4467 0.3414000 0.9070000 
1 1 1    5    8   21 o   8.9690   0.2648   8.7370   0.4109   9.2000   0.3340 -0.4628000 0.5295000 
1 1 1    5    8   24 o   3.3270   0.6831   2.9090   1.1460   3.7450   0.7432 -0.8360000 1.366000 
1 1 1    5    9  -25 o   1.7720   0.5867   1.5780   0.7293   1.9670   0.9192 -0.3888000 1.173000 
1 1 1    5    9  -22 o   2.6040   0.7700   2.4840   0.8136   2.7240   1.3080 -0.2398000 1.540000 
1 1 1    5    9  -19 o   4.8500   0.3715   5.6680   0.3899   4.0320   0.6325 1.636000 0.7431000 
1 1 1    5    9  -16 o   10.930   0.3017   11.760   0.2695   10.090   0.5400 1.669000 0.6035000 
1 1 1    5    9  -13 o   8.3290   0.1696   8.6440   0.2447   8.0150   0.2348 0.6286000 0.3391000 
1 1 1    5    9  -10 f   9.3010   0.1668   9.3400   0.2210   9.2630   0.2499 0.7626000E-01 0.3336000 
1 1 1    5    9   -7 o   5.3210   0.1433   5.3550   0.2046   5.2880   0.2007 0.6693000E-01 0.2866000 
1 1 1    5    9   -4 o   18.920   0.2102   19.070   0.3003   18.780   0.2941 0.2896000 0.4203000 
1 1 1    5    9   -1 o   24.010   0.2873   23.830   0.3605   24.190   0.4474 -0.3596000 0.5746000 
1 1 1    5    9    2 o   24.270   0.2901   24.510   0.3698   24.030   0.4470 0.4863000 0.5802000 
1 1 1    5    9    5 f   14.490   0.2158   14.210   0.3028   14.780   0.3076 -0.5750000 0.4316000 
1 1 1    5    9    8 o   7.7540   0.1979  ?   ?    7.7540   0.1979      ?      ? 
1 1 1    5    9   11 o   9.5130   0.2851   10.150   0.2241   8.8770   0.5242 1.273000 0.5701000 
1 1 1    5    9   14 o   7.4900   0.1781   7.3410   0.2458   7.6390   0.2579 -0.2982000 0.3562000 
1 1 1    5    9   17 o   3.9150   0.4694   3.7230   0.5092   4.1060   0.7886 -0.3836000 0.9387000 
1 1 1    5    9   20 o   5.6820   0.3138   5.5980   0.4897   5.7660   0.3925 -0.1676000 0.6276000 
1 1 1    5    9   23 o   2.6080   0.6305   3.2310   0.9159   1.9860   0.8669 1.245000 1.261000 
1 1 1    5    9   26 o   1.3250   0.4760   1.4540   0.7434   1.1960   0.5949 0.2583000 0.9521000 
1 1 1    5   10  -23 o   2.1180   0.5912   2.4620   0.8636   1.7750   0.8078 0.6874000 1.182000 
1 1 1    5   10  -20 o   3.0300   0.5277   3.6820   0.6106   2.3770   0.8608 1.304000 1.055000 
1 1 1    5   10  -17 o   4.9840   0.2817   5.1800   0.3662   4.7870   0.4283 0.3935000 0.5634000 
1 1 1    5   10  -14 o   17.980   0.2213   17.930   0.3148   18.030   0.3112 -0.1028000 0.4427000 
1 1 1    5   10  -11 o   12.660   0.1758   12.660   0.2565   12.670   0.2405 -0.8749000E-02 0.3516000 
1 1 1    5   10   -8 o   6.7510   0.1541   6.5550   0.2061   6.9470   0.2291 -0.3925000 0.3082000 
1 1 1    5   10   -5 o   36.670   0.3856   36.960   0.5501   36.370   0.5406 0.5862000 0.7712000 
1 1 1    5   10   -2 o   9.2890   0.1579   9.4170   0.2239   9.1610   0.2227 0.2560000 0.3158000 
1 1 1    5   10    1 o   27.830   0.3305   27.400   0.4101   28.250   0.5184 -0.8548000 0.6610000 
1 1 1    5   10    4 f   24.300   0.2928   23.990   0.4495   24.620   0.3753 -0.6283000 0.5855000 
1 1 1    5   10    7 o   6.9840   0.1397   6.9600   0.1913   7.0080   0.2036 -0.4885000E-01 0.2793000 
1 1 1    5   10   10 o   16.150   0.1980   16.300   0.2793   16.010   0.2807 0.2874000 0.3960000 
1 1 1    5   10   13 o   9.0350   0.1680   8.6800   0.2340   9.3900   0.2411 -0.7095000 0.3360000 
1 1 1    5   10   16 o   4.7260   0.2583   5.0260   0.3104   4.4260   0.4131 0.6004000 0.5167000 
1 1 1    5   10   19 o   13.110   0.2346   13.240   0.3598   12.980   0.3012 0.2656000 0.4693000 
1 1 1    5   10   22 o   3.4980   0.5990   4.1610   0.7499   2.8350   0.9343 1.326000 1.198000 
1 1 1    5   10   25 o   1.8020   0.5848   1.8790   0.8623   1.7240   0.7901 0.1552000 1.170000 
1 1 1    5   11  -24 o   2.8470   0.7222   2.8400   1.0130   2.8550   1.0300 -0.1504000E-01 1.444000 
1 1 1    5   11  -21 o   2.8660   0.6106   3.4220   0.8530   2.3110   0.8738 1.111000 1.221000 
1 1 1    5   11  -18 o   3.0150   0.4945   2.6100   0.7090   3.4200   0.6896 -0.8107000 0.9891000 
1 1 1    5   11  -15 o   11.600   0.2173   11.390   0.2754   11.810   0.3362 -0.4183000 0.4346000 
1 1 1    5   11  -12 o   5.1020   0.2233   5.1430   0.2912   5.0610   0.3385 0.8237000E-01 0.4466000 
1 1 1    5   11   -9 o   11.900   0.1826   11.690   0.2379   12.120   0.2772 -0.4252000 0.3653000 
1 1 1    5   11   -6 o   13.590   0.1936   13.450   0.3040   13.730   0.2400 -0.2797000 0.3873000 
1 1 1    5   11   -3 o   12.380   0.1738   12.360   0.2227   12.400   0.2669 -0.4666000E-01 0.3476000 
1 1 1    5   11    0 o   29.460   0.3476   29.110   0.5339   29.810   0.4453 -0.7063000 0.6953000 
1 1 1    5   11    3 o   36.810   0.3870   36.810   0.5465   36.810   0.5482 0.6264000E-02 0.7740000 
1 1 1    5   11    6 o   26.020   0.2814   26.100   0.3985   25.950   0.3974 0.1456000 0.5628000 
1 1 1    5   11    9 o   20.510   0.2639   20.190   0.4068   20.830   0.3364 -0.6344000 0.5279000 
1 1 1    5   11   12 o   12.800   0.1936   12.620   0.2460   12.970   0.2989 -0.3531000 0.3871000 
1 1 1    5   11   15 o   14.430   0.2161   14.540   0.3264   14.310   0.2833 0.2279000 0.4322000 
1 1 1    5   11   18 o   2.2550   0.5035   2.1120   0.7381   2.3980   0.6849 -0.2854000 1.007000 
1 1 1    5   11   21 o   7.3140   0.3131   7.2910   0.4725   7.3370   0.4110 -0.4551000E-01 0.6262000 
1 1 1    5   11   24 o   1.6760   0.5354   1.6130   0.7569   1.7380   0.7575 -0.1256000 1.071000 
1 1 1    5   12  -25 o   1.5140   0.5155   1.4030   0.6591   1.6250   0.7928 -0.2222000 1.031000 
1 1 1    5   12  -22 o   4.6590   0.5080   5.7130   0.5917   3.6040   0.8258 2.109000 1.016000 
1 1 1    5   12  -19 o   3.5070   0.4780   3.5280   0.6520   3.4860   0.6991 0.4189000E-01 0.9560000 
1 1 1    5   12  -16 o   9.6390   0.2397   9.6990   0.3478   9.5790   0.3299 0.1209000 0.4794000 
1 1 1    5   12  -13 f   6.6670   0.1885   6.4830   0.2796   6.8520   0.2530 -0.3687000 0.3771000 
1 1 1    5   12  -10 o   2.7130   0.2986   2.7340   0.4217   2.6920   0.4228 0.4209000E-01 0.5972000 
1 1 1    5   12   -7 o   4.0310   0.1963   3.8890   0.2996   4.1740   0.2536 -0.2850000 0.3925000 
1 1 1    5   12   -4 o   16.140   0.2106   15.860   0.3227   16.410   0.2707 -0.5496000 0.4211000 
1 1 1    5   12   -1 o   38.430   0.4040   37.760   0.5611   39.110   0.5815 -1.350000 0.8080000 
1 1 1    5   12    2 o   19.860   0.2208   19.870   0.3121   19.840   0.3123 0.2547000E-01 0.4416000 
1 1 1    5   12    5 f   23.920   0.2957   24.000   0.4623   23.830   0.3687 0.1739000 0.5913000 
1 1 1    5   12    8 o   10.470   0.1545   10.530   0.2167   10.400   0.2202 0.1239000 0.3089000 
1 1 1    5   12   11 f   10.960   0.1918   10.880   0.2941   11.040   0.2463 -0.1612000 0.3836000 
1 1 1    5   12   14 o   12.990   0.2016   12.800   0.2567   13.170   0.3110 -0.3633000 0.4032000 
1 1 1    5   12   17 o   3.9770   0.4629   4.7610   0.7245   3.1920   0.5763 1.569000 0.9257000 
1 1 1    5   12   20 o   6.1820   0.3124   6.2580   0.4719   6.1050   0.4094 0.1530000 0.6247000 
1 1 1    5   12   23 o   2.0000   0.5758   1.5510   0.7606   2.4500   0.8648 -0.8991000 1.152000 
1 1 1    5   13  -23 o   2.1980   0.6201   2.0020   0.8191   2.3930   0.9311 -0.3909000 1.240000 
1 1 1    5   13  -20 o   5.6470   0.3679   6.2910   0.4478   5.0030   0.5838 1.288000 0.7357000 
1 1 1    5   13  -17 o   9.4710   0.3082   9.4710   0.3082  ?   ?       ?      ? 
1 1 1    5   13  -14 f   2.1200   0.4433   2.8490   0.6297   1.3920   0.6240 1.457000 0.8865000 
1 1 1    5   13  -11 o   21.180   0.2719   21.090   0.4208   21.270   0.3446 -0.1840000 0.5439000 
1 1 1    5   13   -8 o   6.8120   0.1690   6.7800   0.2358   6.8450   0.2422 -0.6517000E-01 0.3381000 
1 1 1    5   13   -5 o   14.700   0.2014   14.980   0.3171   14.430   0.2485 0.5484000 0.4029000 
1 1 1    5   13   -2 o   24.410   0.2652   24.540   0.3767   24.290   0.3733 0.2421000 0.5303000 
1 1 1    5   13    1 o   10.660   0.1434   10.570   0.2011   10.760   0.2046 -0.1905000 0.2868000 
1 1 1    5   13    4 o   8.5240   0.1629   8.4900   0.1907   8.5570   0.2642 -0.6713000E-01 0.3259000 
1 1 1    5   13    7 o   14.720   0.1822   14.560   0.2547   14.880   0.2606 -0.3190000 0.3644000 
1 1 1    5   13   10 o   11.400   0.1928   11.520   0.2982   11.270   0.2444 0.2516000 0.3856000 
1 1 1    5   13   13 o   17.060   0.2148   17.280   0.2993   16.840   0.3082 0.4392000 0.4296000 
1 1 1    5   13   16 o   3.7510   0.6499  ?   ?    3.7510   0.6499      ?      ? 
1 1 1    5   13   19 o   6.4830   0.5853  ?   ?    6.4830   0.5853      ?      ? 
1 1 1    5   13   22 o   1.9610   0.5785   2.0610   0.8439   1.8600   0.7914 0.2017000 1.157000 
1 1 1    5   13   25 o   1.1760   0.4193   1.2890   0.6442   1.0620   0.5369 0.2268000 0.8386000 
1 1 1    5   14  -24 o   2.1550   0.6408   2.3960   0.8963   1.9130   0.9161 0.4824000 1.282000 
1 1 1    5   14  -21 o   2.6820   0.6224   3.2610   0.8426   2.1030   0.9161 1.159000 1.245000 
1 1 1    5   14  -18 o   11.750   0.2662   11.840   0.3810   11.660   0.3718 0.1829000 0.5324000 
1 1 1    5   14  -15 o   1.9400   0.5174   1.4850   0.6417   2.3950   0.8118 -0.9099000 1.035000 
1 1 1    5   14  -12 o   2.2150   0.4443   2.0140   0.5915   2.4160   0.6632 -0.4018000 0.8886000 
1 1 1    5   14   -9 o   4.0760   0.2144   4.0120   0.3290   4.1400   0.2750 -0.1280000 0.4288000 
1 1 1    5   14   -6 o   20.670   0.2658   20.730   0.3342   20.610   0.4133 0.1206000 0.5315000 
1 1 1    5   14   -3 o   7.0940   0.1466   7.2670   0.2224   6.9210   0.1912 0.3454000 0.2933000 
1 1 1    5   14    0 o   4.4290   0.1525   4.8130   0.2022   4.0450   0.2283 0.7675000 0.3050000 
1 1 1    5   14    3 o   17.360   0.2386   16.460   0.3209   18.270   0.3531 -1.804000 0.4771000 
1 1 1    5   14    6 o   19.980   0.2275   19.780   0.3176   20.180   0.3257 -0.4003000 0.4549000 
1 1 1    5   14    9 o   14.110   0.2067   14.090   0.2586   14.120   0.3225 -0.2678000E-01 0.4133000 
1 1 1    5   14   12 o   11.030   0.1793   11.090   0.2447   10.960   0.2621 0.1305000 0.3586000 
1 1 1    5   14   15 o   5.2510   0.4137  ?   ?    5.2510   0.4137      ?      ? 
1 1 1    5   14   18 o   5.8270   0.2975   5.6780   0.4672   5.9770   0.3683 -0.2991000 0.5949000 
1 1 1    5   14   21 o   1.5080   0.4999   1.4280   0.6783   1.5890   0.7345 -0.1607000 0.9998000 
1 1 1    5   14   24 o   1.7520   0.5596   1.8040   0.8228   1.7010   0.7586 0.1024000 1.119000 
1 1 1    5   15  -22 o   2.0260   0.5907   1.8100   0.7862   2.2420   0.8819 -0.4316000 1.181000 
1 1 1    5   15  -19 o   5.6700   0.3711   4.8430   0.5535   6.4960   0.4945 -1.653000 0.7422000 
1 1 1    5   15  -16 o   2.6980   0.5095   2.2700   0.7376   3.1250   0.7032 -0.8552000 1.019000 
1 1 1    5   15  -13 o   3.9710   0.3193   3.8480   0.5135   4.0930   0.3796 -0.2445000 0.6386000 
1 1 1    5   15  -10 o   6.0140   0.1884   5.8830   0.2801   6.1450   0.2520 -0.2626000 0.3768000 
1 1 1    5   15   -7 o   6.2600   0.1697   6.3370   0.2355   6.1820   0.2443 0.1549000 0.3394000 
1 1 1    5   15   -4 o   2.1350   0.2800   2.4040   0.3748   1.8660   0.4160 0.5370000 0.5599000 
1 1 1    5   15   -1 o   21.020   0.2594   20.880   0.3962   21.170   0.3350 -0.2898000 0.5188000 
1 1 1    5   15    2 o   8.1620   0.1588   9.1470   0.2168   7.1780   0.2320 1.968000 0.3175000 
1 1 1    5   15    5 o   20.170   0.2622   20.010   0.4073   20.330   0.3302 -0.3229000 0.5243000 
1 1 1    5   15    8 o   15.710   0.2195   15.740   0.2750   15.680   0.3422 0.5938000E-01 0.4390000 
1 1 1    5   15   11 o   5.9800   0.2329   6.0290   0.3494   5.9300   0.3080 0.9833000E-01 0.4658000 
1 1 1    5   15   14 o   9.2830   0.2059   9.0860   0.2562   9.4790   0.3224 -0.3929000 0.4118000 
1 1 1    5   15   17 o   5.9530   0.3047   6.3820   0.4242   5.5250   0.4376 0.8577000 0.6095000 
1 1 1    5   15   20 o   6.3990   0.3911   6.7660   0.6454   6.0320   0.4418 0.7337000 0.7821000 
1 1 1    5   15   23 o   1.8580   0.5685   2.1200   0.8640   1.5950   0.7391 0.5245000 1.137000 
1 1 1    5   16  -23 o   2.3300   0.6212   2.3680   0.8219   2.2910   0.9317 0.7769000E-01 1.242000 
1 1 1    5   16  -20 o   1.9910   0.6045   2.1110   0.8453   1.8700   0.8644 0.2409000 1.209000 
1 1 1    5   16  -17 o   10.870   0.2722   10.980   0.3960   10.760   0.3735 0.2160000 0.5443000 
1 1 1    5   16  -14 o   6.2710   0.2876   6.2780   0.3484   6.2650   0.4578 0.1277000E-01 0.5753000 
1 1 1    5   16  -11 o   10.100   0.1801   10.110   0.2621   10.080   0.2469 0.3335000E-01 0.3601000 
1 1 1    5   16   -8 o   6.5290   0.1640   6.6160   0.2409   6.4430   0.2227 0.1727000 0.3280000 
1 1 1    5   16   -5 o   8.4400   0.1798   8.3740   0.2946   8.5050   0.2061 -0.1311000 0.3595000 
1 1 1    5   16   -2 o   6.3700   0.1370   6.3080   0.1916   6.4320   0.1960 -0.1240000 0.2741000 
1 1 1    5   16    1 o   12.570   0.1755   12.490   0.2251   12.640   0.2693 -0.1483000 0.3510000 
1 1 1    5   16    4 o   10.940   0.2187   10.940   0.2187  ?   ?       ?      ? 
1 1 1    5   16    7 o   4.2480   0.2066   3.9540   0.2738   4.5420   0.3094 -0.5878000 0.4132000 
1 1 1    5   16   10 o   2.3850   0.3614   1.8290   0.5699   2.9400   0.4446 -1.111000 0.7228000 
1 1 1    5   16   13 o   10.650   0.2049   10.750   0.2966   10.550   0.2828 0.1968000 0.4098000 
1 1 1    5   16   16 o   8.5460   0.3403   7.7180   0.5809   9.3740   0.3545 -1.656000 0.6805000 
1 1 1    5   16   19 o   3.6840   0.5053   3.6580   0.7494   3.7100   0.6779 -0.5178000E-01 1.011000 
1 1 1    5   16   22 o   2.0790   0.6570   2.2340   0.9910   1.9250   0.8628 0.3093000 1.314000 
1 1 1    5   17  -21 o   5.5750   0.4287   5.2320   0.5758   5.9170   0.6354 -0.6850000 0.8575000 
1 1 1    5   17  -18 o   9.8100   0.3029   9.6750   0.4444   9.9450   0.4116 -0.2706000 0.6057000 
1 1 1    5   17  -15 o   7.0040   0.2687   7.0420   0.3640   6.9660   0.3953 0.7646000E-01 0.5374000 
1 1 1    5   17  -12 o   2.0860   0.4765   2.2840   0.6339   1.8870   0.7117 0.3974000 0.9531000 
1 1 1    5   17   -9 o   6.6260   0.1808   6.5190   0.2602   6.7340   0.2511 -0.2148000 0.3616000 
1 1 1    5   17   -6 o   2.8630   0.3947   2.7230   0.5576   3.0020   0.5588 -0.2792000 0.7894000 
1 1 1    5   17   -3 f   10.510   0.1533   10.540   0.2205   10.490   0.2131 0.4509000E-01 0.3067000 
1 1 1    5   17    0 o   5.2740   0.1401   5.5830   0.1932   4.9650   0.2028 0.6181000 0.2801000 
1 1 1    5   17    3 o   11.950   0.1789   12.410   0.2318   11.490   0.2725 0.9171000 0.3578000 
1 1 1    5   17    6 o   12.640   0.1944   12.460   0.2418   12.820   0.3046 -0.3576000 0.3889000 
1 1 1    5   17    9 o   15.710   0.2000   15.630   0.2794   15.790   0.2863 -0.1649000 0.4000000 
1 1 1    5   17   12 o   4.4930   0.3646  ?   ?    4.4930   0.3646      ?      ? 
1 1 1    5   17   15 o   4.7900   0.3424   4.7990   0.4954   4.7800   0.4727 0.1816000E-01 0.6848000 
1 1 1    5   17   18 o   6.3090   0.3439   6.1630   0.4918   6.4550   0.4808 -0.2921000 0.6878000 
1 1 1    5   17   21 o   2.9350   0.6310   2.9850   0.9261   2.8860   0.8574 0.9869000E-01 1.262000 
1 1 1    5   18  -22 f   3.4230   0.5975   3.5190   0.7342   3.3270   0.9429 0.1913000 1.195000 
1 1 1    5   18  -19 o   3.9390   0.6486   4.3140   0.6894   3.5640   1.0990 0.7497000 1.297000 
1 1 1    5   18  -16 o   12.180   0.2517   11.960   0.3268   12.400   0.3829 -0.4343000 0.5034000 
1 1 1    5   18  -13 o   7.3640   0.3168   7.4170   0.4767   7.3100   0.4175 0.1067000 0.6337000 
1 1 1    5   18  -10 o   4.0530   0.2612   4.1210   0.3671   3.9850   0.3716 0.1355000 0.5224000 
1 1 1    5   18   -7 o   20.050   0.2336   20.100   0.3344   19.990   0.3262 0.1114000 0.4672000 
1 1 1    5   18   -4 o   12.100   0.1808   12.320   0.2403   11.870   0.2702 0.4484000 0.3616000 
1 1 1    5   18   -1 o   5.4320   0.1399   5.4080   0.1943   5.4550   0.2014 -0.4697000E-01 0.2799000 
1 1 1    5   18    2 o   11.520   0.1591   11.380   0.2201   11.650   0.2298 -0.2756000 0.3182000 
1 1 1    5   18    5 o   9.2440   0.1730   9.1260   0.2177   9.3610   0.2689 -0.2343000 0.3460000 
1 1 1    5   18    8 o   13.200   0.1826   13.110   0.2556   13.300   0.2608 -0.1934000 0.3652000 
1 1 1    5   18   11 o   8.7210   0.2196   8.8010   0.3513   8.6420   0.2636 0.1590000 0.4393000 
1 1 1    5   18   14 o   12.520   0.2314   12.930   0.3537   12.110   0.2985 0.8178000 0.4628000 
1 1 1    5   18   17 o   6.3820   0.3276   6.6230   0.4552   6.1420   0.4713 0.4812000 0.6552000 
1 1 1    5   18   20 o   1.6310   0.5345   1.6080   0.7497   1.6540   0.7620 -0.4594000E-01 1.069000 
1 1 1    5   18   23 o   1.2240   0.4283   1.2010   0.6017   1.2480   0.6098 -0.4753000E-01 0.8567000 
1 1 1    5   19  -20 o   2.8530   0.6607   2.8380   0.9429   2.8670   0.9257 -0.2886000E-01 1.321000 
1 1 1    5   19  -17 f   6.0250   0.3472   6.3880   0.4461   5.6630   0.5321 0.7250000 0.6944000 
1 1 1    5   19  -14 o   8.6370   0.2521   8.3920   0.3303   8.8820   0.3809 -0.4899000 0.5042000 
1 1 1    5   19  -11 f   6.9750   0.2300   6.7730   0.3002   7.1780   0.3485 -0.4047000 0.4600000 
1 1 1    5   19   -8 o   8.4730   0.1730   8.2290   0.2504   8.7170   0.2388 -0.4884000 0.3461000 
1 1 1    5   19   -5 o   15.510   0.1944   15.720   0.2803   15.300   0.2694 0.4181000 0.3887000 
1 1 1    5   19   -2 o   17.230   0.2282   17.060   0.2887   17.390   0.3536 -0.3324000 0.4565000 
1 1 1    5   19    1 o   13.140   0.1710   13.170   0.2393   13.110   0.2442 0.5664000E-01 0.3419000 
1 1 1    5   19    4 o   19.390   0.3442   19.180   0.3162   19.600   0.6114 -0.4247000 0.6883000 
1 1 1    5   19    7 o   15.310   0.1973   15.140   0.2742   15.490   0.2838 -0.3495000 0.3946000 
1 1 1    5   19   10 o   4.8840   0.2666   3.9190   0.4112   5.8500   0.3394 -1.932000 0.5332000 
1 1 1    5   19   13 o   6.4750   0.4047  ?   ?    6.4750   0.4047      ?      ? 
1 1 1    5   19   16 o   10.740   0.3143   10.890   0.3767   10.590   0.5033 0.2983000 0.6286000 
1 1 1    5   19   19 o   3.6530   0.5742   3.6300   0.8715   3.6750   0.7480 -0.4439000E-01 1.148000 
1 1 1    5   19   22 o   1.7100   0.5649   1.5220   0.7245   1.8980   0.8670 -0.3767000 1.130000 
1 1 1    5   20  -21 o   2.2930   0.6184   2.3330   0.8320   2.2530   0.9152 0.8032000E-01 1.237000 
1 1 1    5   20  -18 f   8.6480   0.4905   8.6480   0.4905  ?   ?       ?      ? 
1 1 1    5   20  -15 o   2.4980   0.5631   2.5490   0.7754   2.4480   0.8169 0.1008000 1.126000 
1 1 1    5   20  -12 o   8.0240   0.3108   8.0240   0.3108  ?   ?       ?      ? 
1 1 1    5   20   -9 o   19.350   0.2910   19.410   0.4065   19.290   0.4164 0.1211000 0.5819000 
1 1 1    5   20   -6 o   26.430   0.3685   26.780   0.5286   26.070   0.5136 0.7078000 0.7370000 
1 1 1    5   20   -3 o   13.330   0.1758   13.720   0.2550   12.950   0.2422 0.7777000 0.3517000 
1 1 1    5   20    0 o   12.480   0.1833   12.400   0.2356   12.570   0.2809 -0.1695000 0.3666000 
1 1 1    5   20    3 o   8.4850   0.1599   8.3560   0.2338   8.6140   0.2181 -0.2579000 0.3197000 
1 1 1    5   20    6 o   16.500   0.2063   16.440   0.2898   16.560   0.2936 -0.1164000 0.4125000 
1 1 1    5   20    9 o   19.890   0.2372   19.830   0.3331   19.950   0.3376 -0.1158000 0.4743000 
1 1 1    5   20   12 f   11.600   0.2284   11.450   0.3589   11.760   0.2826 -0.3164000 0.4568000 
1 1 1    5   20   15 f   7.9950   0.2595   7.9750   0.4082   8.0140   0.3206 -0.3885000E-01 0.5191000 
1 1 1    5   20   18 o   5.4110   0.4556   6.1570   0.6970   4.6660   0.5871 1.491000 0.9113000 
1 1 1    5   20   21 o   1.7930   0.5881   1.8190   0.8757   1.7680   0.7853 0.5118000E-01 1.176000 
1 1 1    5   21  -22 o   1.0620   0.3856   1.0940   0.5587   1.0300   0.5316 0.6396000E-01 0.7712000 
1 1 1    5   21  -19 o   2.0900   0.6644   2.3150   0.9927   1.8650   0.8834 0.4504000 1.329000 
1 1 1    5   21  -16 o   4.9630   0.3978   4.8700   0.5528   5.0560   0.5722 -0.1858000 0.7956000 
1 1 1    5   21  -13 o   4.5800   0.4372   4.7520   0.6528   4.4080   0.5817 0.3437000 0.8744000 
1 1 1    5   21  -10 o   5.7810   0.2315   5.4410   0.3433   6.1210   0.3106 -0.6805000 0.4630000 
1 1 1    5   21   -7 o   8.2220   0.2199   8.0410   0.3661   8.4030   0.2436 -0.3625000 0.4398000 
1 1 1    5   21   -4 o   17.290   0.2094   17.480   0.3001   17.090   0.2922 0.3982000 0.4188000 
1 1 1    5   21   -1 o   5.1330   0.1468   4.9000   0.2046   5.3670   0.2104 -0.4668000 0.2935000 
1 1 1    5   21    2 o   20.520   0.2360   20.330   0.3294   20.700   0.3381 -0.3704000 0.4720000 
1 1 1    5   21    5 o   10.930   0.2823   10.930   0.2823  ?   ?       ?      ? 
1 1 1    5   21    8 o   12.190   0.1832   12.140   0.2528   12.240   0.2652 -0.1008000 0.3664000 
1 1 1    5   21   11 o   15.930   0.2506   15.930   0.3950   15.920   0.3084 0.1829000E-01 0.5011000 
1 1 1    5   21   14 o   2.2730   0.6115   2.4560   0.9830   2.0900   0.7278 0.3658000 1.223000 
1 1 1    5   21   17 o   2.5540   0.6237   3.0860   0.9112   2.0220   0.8520 1.064000 1.247000 
1 1 1    5   21   20 o   1.6080   0.5246   1.5080   0.7136   1.7080   0.7691 -0.2004000 1.049000 
1 1 1    5   22  -20 o   2.7900   0.6452   2.5720   0.8253   3.0090   0.9921 -0.4364000 1.290000 
1 1 1    5   22  -17 o   2.6230   0.5925   3.4710   0.8412   1.7760   0.8345 1.695000 1.185000 
1 1 1    5   22  -14 o   12.210   0.2544   12.280   0.3212   12.140   0.3947 0.1443000 0.5088000 
1 1 1    5   22  -11 o   11.940   0.2894   11.940   0.2894  ?   ?       ?      ? 
1 1 1    5   22   -8 o   6.8240   0.2128   6.4430   0.2876   7.2040   0.3138 -0.7616000 0.4257000 
1 1 1    5   22   -5 o   15.160   0.1942   15.110   0.2777   15.220   0.2716 -0.1069000 0.3884000 
1 1 1    5   22   -2 o   14.930   0.1887   14.800   0.2658   15.060   0.2680 -0.2614000 0.3775000 
1 1 1    5   22    1 o   21.410   0.2450   21.350   0.3439   21.470   0.3491 -0.1196000 0.4900000 
1 1 1    5   22    4 o   9.2780   0.2058   9.0070   0.2216   9.5480   0.3468 -0.5417000 0.4116000 
1 1 1    5   22    7 o   12.680   0.1861   12.770   0.2613   12.600   0.2650 0.1760000 0.3721000 
1 1 1    5   22   10 o   2.6030   0.4892   3.0310   0.5466   2.1740   0.8116 0.8567000 0.9785000 
1 1 1    5   22   13 o   6.4420   0.5219   5.8700   0.9854   7.0140   0.3438 -1.144000 1.044000 
1 1 1    5   22   16 o   2.5350   0.6456   2.2860   0.9078   2.7830   0.9181 -0.4978000 1.291000 
1 1 1    5   22   19 o   2.9340   0.6188   3.5960   0.8933   2.2730   0.8564 1.322000 1.238000 
1 1 1    5   23  -21 o   1.0360   0.5313   1.0360   0.5313  ?   ?       ?      ? 
1 1 1    5   23  -18 o   1.9830   0.5902   2.3210   0.8697   1.6450   0.7980 0.6756000 1.180000 
1 1 1    5   23  -15 o   5.8010   0.4848   5.0230   0.8009   6.5790   0.5464 -1.556000 0.9696000 
1 1 1    5   23  -12 o   10.550   0.2583   10.790   0.3049   10.300   0.4171 0.4961000 0.5167000 
1 1 1    5   23   -9 o   10.130   0.1958   9.8870   0.2739   10.370   0.2798 -0.4858000 0.3916000 
1 1 1    5   23   -6 o   4.5450   0.2356   4.3560   0.3782   4.7330   0.2811 -0.3762000 0.4712000 
1 1 1    5   23   -3 o   29.350   0.3217   29.800   0.4623   28.890   0.4475 0.9073000 0.6435000 
1 1 1    5   23    0 o   13.930   0.1817   13.790   0.2517   14.060   0.2620 -0.2687000 0.3633000 
1 1 1    5   23    3 o   6.1640   0.1603   6.1440   0.2105   6.1840   0.2418 -0.4000000E-01 0.3206000 
1 1 1    5   23    6 o   16.870   0.2498   16.770   0.3471   16.970   0.3595 -0.2045000 0.4997000 
1 1 1    5   23    9 o   15.260   0.2283   15.150   0.3420   15.360   0.3024 -0.2094000 0.4565000 
1 1 1    5   23   12 o   10.560   0.2812   10.760   0.4332   10.350   0.3588 0.4124000 0.5625000 
1 1 1    5   23   15 o   7.0410   0.3205   6.9680   0.5015   7.1150   0.3991 -0.1467000 0.6409000 
1 1 1    5   23   18 o   2.4910   0.6128   2.1550   0.8922   2.8270   0.8403 -0.6724000 1.226000 
1 1 1    5   23   21 o   1.1120   0.5766  ?   ?    1.1120   0.5766      ?      ? 
1 1 1    5   24  -19 o   1.3580   0.4673   1.2360   0.6084   1.4790   0.7096 -0.2436000 0.9347000 
1 1 1    5   24  -16 o   5.1310   0.6805   4.9290   0.8299   5.3330   1.0790 -0.4044000 1.361000 
1 1 1    5   24  -13 o   5.6500   0.4434   6.0180   0.5848   5.2820   0.6666 0.7362000 0.8868000 
1 1 1    5   24  -10 f   11.480   0.2582   11.280   0.3364   11.680   0.3919 -0.4004000 0.5165000 
1 1 1    5   24   -7 o   14.540   0.2409   14.320   0.3861   14.760   0.2881 -0.4340000 0.4818000 
1 1 1    5   24   -4 o   5.5640   0.1702   5.6480   0.2654   5.4800   0.2130 0.1680000 0.3403000 
1 1 1    5   24   -1 f   11.150   0.1645   11.090   0.2319   11.210   0.2333 -0.1176000 0.3290000 
1 1 1    5   24    2 f   6.1760   0.1643   6.0890   0.2083   6.2630   0.2542 -0.1740000 0.3287000 
1 1 1    5   24    5 o   9.2860   0.1834   9.1490   0.2578   9.4230   0.2609 -0.2735000 0.3668000 
1 1 1    5   24    8 o   19.950   0.2289   20.050   0.3480   19.860   0.2974 0.1877000 0.4577000 
1 1 1    5   24   11 o   8.1570   0.2912   8.3850   0.4516   7.9290   0.3677 0.4557000 0.5823000 
1 1 1    5   24   14 o   6.1960   0.3603   5.9670   0.5875   6.4250   0.4171 -0.4577000 0.7205000 
1 1 1    5   24   17 o   5.8320   0.4596   6.3760   0.5389   5.2870   0.7448 1.089000 0.9193000 
1 1 1    5   24   20 o   1.6320   0.5210   1.4520   0.6971   1.8130   0.7744 -0.3603000 1.042000 
1 1 1    5   25  -17 f   2.8000   0.7249   3.2880   1.0270   2.3120   1.0240 0.9759000 1.450000 
1 1 1    5   25  -14 o   6.4570   0.3708   6.7630   0.4431   6.1500   0.5948 0.6130000 0.7417000 
1 1 1    5   25  -11 o   6.8980   0.3052   6.8230   0.3723   6.9730   0.4839 -0.1497000 0.6105000 
1 1 1    5   25   -8 o   11.910   0.2202   11.920   0.2927   11.890   0.3290 0.2958000E-01 0.4404000 
1 1 1    5   25   -5 o   8.5900   0.1738   8.5150   0.2484   8.6650   0.2432 -0.1503000 0.3476000 
1 1 1    5   25   -2 o   8.4100   0.2745   8.7230   0.2134   8.0970   0.5059 0.6259000 0.5491000 
1 1 1    5   25    1 o   9.4940   0.1680   9.6970   0.2378   9.2910   0.2374 0.4061000 0.3360000 
1 1 1    5   25    4 o   10.710   0.2780   10.370   0.2366   11.050   0.5031 -0.6831000 0.5559000 
1 1 1    5   25    7 o   14.160   0.1908   14.260   0.2907   14.050   0.2473 0.2098000 0.3817000 
1 1 1    5   25   10 o   10.530   0.3877   10.530   0.3877  ?   ?       ?      ? 
1 1 1    5   25   13 o   4.0610   0.5190   4.1640   0.8777   3.9590   0.5540 0.2047000 1.038000 
1 1 1    5   25   16 o   4.8510   0.5566   6.0360   0.5628   3.6650   0.9605 2.372000 1.113000 
1 1 1    5   25   19 o   1.4430   0.4953   1.4890   0.7385   1.3960   0.6603 0.9287000E-01 0.9906000 
1 1 1    5   26  -18 f   1.4290   0.4808   1.3560   0.6275   1.5030   0.7287 -0.1468000 0.9616000 
1 1 1    5   26  -15 o   6.7790   0.4028   7.5140   0.5118   6.0450   0.6223 1.469000 0.8057000 
1 1 1    5   26  -12 o   5.1960   0.4448   5.8590   0.4678   4.5330   0.7566 1.326000 0.8895000 
1 1 1    5   26   -9 o   11.790   0.2994   11.790   0.2994  ?   ?       ?      ? 
1 1 1    5   26   -6 o   4.4430   0.2864   4.3720   0.4247   4.5140   0.3842 -0.1426000 0.5727000 
1 1 1    5   26   -3 o   2.9480   0.2251   3.1120   0.3444   2.7830   0.2901 0.3285000 0.4503000 
1 1 1    5   26    0 o   1.6450   0.3348   1.7930   0.4177   1.4970   0.5233 0.2959000 0.6696000 
1 1 1    5   26    3 o   21.930   0.2567   21.810   0.3587   22.050   0.3672 -0.2443000 0.5133000 
1 1 1    5   26    6 o   3.5580   0.2872   3.6680   0.3982   3.4480   0.4139 0.2195000 0.5743000 
1 1 1    5   26    9 o   2.6490   0.5756   2.6670   0.9098   2.6310   0.7053 0.3666000E-01 1.151000 
1 1 1    5   26   12 o   9.0120   0.2958   8.5850   0.4893   9.4380   0.3324 -0.8524000 0.5915000 
1 1 1    5   26   15 o   2.4590   0.5978   2.0740   0.9079   2.8450   0.7780 -0.7713000 1.196000 
1 1 1    5   26   18 o   2.1870   0.6184   2.4330   0.9143   1.9410   0.8330 0.4924000 1.237000 
1 1 1    5   27  -16 o   1.7250   0.7122   1.7250   0.7122  ?   ?       ?      ? 
1 1 1    5   27  -13 o   2.2860   1.0180  ?   ?    2.2860   1.0180      ?      ? 
1 1 1    5   27  -10 o   7.3570   0.3216   7.3840   0.4061   7.3300   0.4987 0.5389000E-01 0.6431000 
1 1 1    5   27   -7 o   14.660   0.2642   14.650   0.3483   14.660   0.3974 -0.6744000E-02 0.5285000 
1 1 1    5   27   -4 f   16.400   0.2899   16.690   0.4151   16.120   0.4050 0.5718000 0.5799000 
1 1 1    5   27   -1 o   4.1270   0.3358   4.1210   0.2178   4.1320   0.6354 -0.1051000E-01 0.6717000 
1 1 1    5   27    2 o   9.1080   0.1685   9.0640   0.2321   9.1520   0.2444 -0.8849000E-01 0.3370000 
1 1 1    5   27    5 o   18.770   0.2598   18.380   0.4331   19.160   0.2872 -0.7718000 0.5197000 
1 1 1    5   27    8 o   5.4700   0.3444   5.9910   0.5461   4.9490   0.4199 1.041000 0.6889000 
1 1 1    5   27   11 o   7.4300   0.3239   7.4330   0.5357   7.4270   0.3641 0.6047000E-02 0.6477000 
1 1 1    5   27   14 o   1.9820   0.6140   2.4770   1.0280   1.4860   0.6722 0.9909000 1.228000 
1 1 1    5   27   17 o   1.9490   0.5479   1.6210   0.7553   2.2780   0.7940 -0.6566000 1.096000 
1 1 1    5   28  -17 o   1.5120   0.4846   1.7640   0.7387   1.2600   0.6273 0.5043000 0.9692000 
1 1 1    5   28  -14 o   2.9880   0.4586   4.3250   0.4797   1.6520   0.7817 2.673000 0.9172000 
1 1 1    5   28  -11 o   8.6890   0.3026   9.0610   0.3420   8.3170   0.4992 0.7438000 0.6051000 
1 1 1    5   28   -8 o   6.5910   0.2793   6.8180   0.3900   6.3640   0.4001 0.4546000 0.5587000 
1 1 1    5   28   -5 o   6.8930   0.2133   6.7940   0.2744   6.9920   0.3267 -0.1981000 0.4267000 
1 1 1    5   28   -2 o   10.620   0.2271   10.550   0.2354   10.680   0.3885 -0.1367000 0.4543000 
1 1 1    5   28    1 o   9.7000   0.1687   9.8080   0.2299   9.5920   0.2470 0.2157000 0.3374000 
1 1 1    5   28    4 o   15.300   0.2891   15.170   0.4022   15.430   0.4154 -0.2525000 0.5781000 
1 1 1    5   28    7 o   7.4370   0.4255   8.4760   0.7589   6.3980   0.3851 2.078000 0.8511000 
1 1 1    5   28   10 o   8.9730   0.3327   8.6240   0.4685   9.3220   0.4726 -0.6980000 0.6654000 
1 1 1    5   28   13 o   2.9660   0.5691   2.2450   0.9843   3.6860   0.5717 -1.441000 1.138000 
1 1 1    5   28   16 o   4.5560   0.5374   4.8710   0.7656   4.2420   0.7544 0.6289000 1.075000 
1 1 1    5   29  -15 o   1.6200   0.5196   1.6430   0.7081   1.5980   0.7605 0.4518000E-01 1.039000 
1 1 1    5   29  -12 o   2.1630   0.6292   2.2700   0.7965   2.0570   0.9742 0.2128000 1.258000 
1 1 1    5   29   -9 o   6.4560   0.3692   5.4750   0.5420   7.4370   0.5015 -1.962000 0.7384000 
1 1 1    5   29   -6 o   4.5330   0.4217   4.2620   0.4378   4.8040   0.7208 -0.5416000 0.8433000 
1 1 1    5   29   -3 o   13.140   0.3113   13.190   0.2710   13.100   0.5606 0.9021000E-01 0.6226000 
1 1 1    5   29    0 f   20.390   0.3838   20.750   0.3543   20.040   0.6809 0.7088000 0.7676000 
1 1 1    5   29    3 o   11.910   0.2347   11.700   0.3990   12.130   0.2471 -0.4394000 0.4693000 
1 1 1    5   29    6 o   8.1720   0.3831   7.7540   0.7208   8.5900   0.2602 -0.8353000 0.7663000 
1 1 1    5   29    9 o   3.1290   0.5767   3.3430   0.9512   2.9160   0.6525 0.4268000 1.153000 
1 1 1    5   29   12 o   3.0150   0.6160   2.6510   1.0770   3.3790   0.5978 -0.7276000 1.232000 
1 1 1    5   29   15 o   5.7060   0.4062   5.7340   0.6848   5.6780   0.4369 0.5599000E-01 0.8123000 
1 1 1    5   30  -13 o   1.6880   0.5617   1.7040   0.8003   1.6720   0.7884 0.3276000E-01 1.123000 
1 1 1    5   30  -10 o   5.0590   0.4069   5.1430   0.3962   4.9740   0.7108 0.1683000 0.8138000 
1 1 1    5   30   -7 o   7.5650   0.2886   7.8200   0.2455   7.3110   0.5224 0.5086000 0.5772000 
1 1 1    5   30   -4 o   7.2400   0.2864   7.4510   0.2443   7.0290   0.5181 0.4224000 0.5728000 
1 1 1    5   30   -1 o   7.3170   0.4770   6.3220   0.8444   8.3110   0.4439 -1.989000 0.9540000 
1 1 1    5   30    2 o   9.0720   0.3299   8.9960   0.6281   9.1470   0.2019 -0.1510000 0.6598000 
1 1 1    5   30    5 o   7.2990   0.2904   7.1300   0.4902   7.4690   0.3116 -0.3391000 0.5809000 
1 1 1    5   30    8 o   6.0030   0.3413   6.2080   0.5993   5.7980   0.3265 0.4107000 0.6825000 
1 1 1    5   30   11 o   2.6860   0.5853   2.4040   0.9812   2.9680   0.6384 -0.5649000 1.171000 
1 1 1    5   30   14 o   3.0410   0.5938   2.7230   0.9760   3.3580   0.6768 -0.6344000 1.188000 
1 1 1    5   31  -14 o   1.3740   0.4738   1.2660   0.6193   1.4810   0.7171 -0.2150000 0.9475000 
1 1 1    5   31  -11 f   3.3720   0.5349   3.3680   0.5039   3.3750   0.9437 -0.6938000E-02 1.070000 
1 1 1    5   31   -8 o   2.5670   0.5556   2.9410   0.6688   2.1930   0.8873 0.7485000 1.111000 
1 1 1    5   31   -5 o   2.6600   0.4941   2.7900   0.3724   2.5310   0.9153 0.2590000 0.9881000 
1 1 1    5   31   -2 o   8.3560   0.3379   8.3930   0.4856   8.3180   0.4701 0.7511000E-01 0.6758000 
1 1 1    5   31    1 o   4.1710   0.5505   4.6890   0.6729   3.6530   0.8713 1.035000 1.101000 
1 1 1    5   31    4 o   9.5730   0.2700   9.3950   0.4553   9.7510   0.2905 -0.3551000 0.5401000 
1 1 1    5   31    7 o   1.7250   0.5310   2.2160   0.9019   1.2340   0.5606 0.9819000 1.062000 
1 1 1    5   31   10 o   5.6090   0.4577   5.8000   0.8029   5.4190   0.4396 0.3812000 0.9154000 
1 1 1    5   31   13 o   1.4910   0.5007   1.7520   0.8128   1.2300   0.5851 0.5224000 1.001000 
1 1 1    5   32  -12 f   2.7300   0.4709   3.7460   0.4801   1.7140   0.8103 2.032000 0.9419000 
1 1 1    5   32   -9 o   1.8580   0.4779   2.1870   0.6206   1.5290   0.7268 0.6587000 0.9557000 
1 1 1    5   32   -6 o   5.4650   0.3659   5.7020   0.2424   5.2280   0.6904 0.4736000 0.7317000 
1 1 1    5   32   -3 o   2.1370   0.6164   2.4140   0.9180   1.8600   0.8230 0.5534000 1.233000 
1 1 1    5   32    0 f   10.040   0.3212   9.9440   0.4502   10.140   0.4583 -0.1933000 0.6424000 
1 1 1    5   32    3 o   4.9030   0.3516   5.2410   0.6445   4.5660   0.2814 0.6753000 0.7033000 
1 1 1    5   32    6 o   3.0990   0.5168   2.6750   0.9326   3.5220   0.4457 -0.8466000 1.034000 
1 1 1    5   32    9 o   1.9990   0.5452   1.7810   0.8053   2.2170   0.7353 -0.4359000 1.090000 
1 1 1    5   32   12 o   1.7010   0.5194   1.5500   0.7375   1.8510   0.7315 -0.3013000 1.039000 
1 1 1    5   33  -10 o   2.9470   0.5520   3.5390   0.6009   2.3550   0.9261 1.185000 1.104000 
1 1 1    5   33   -7 o   4.4840   0.6365   5.1320   0.2809   3.8350   1.2420 1.297000 1.273000 
1 1 1    5   33   -4 o   2.4130   0.6441   1.8560   0.8662   2.9700   0.9536 -1.114000 1.288000 
1 1 1    5   33   -1 o   4.2370   0.5293   3.8060   0.7977   4.6670   0.6959 -0.8611000 1.059000 
1 1 1    5   33    2 o   7.9290   0.2500   7.8740   0.4616   7.9840   0.1922 -0.1101000 0.5000000 
1 1 1    5   33    5 o   3.4620   0.5388   3.8710   0.8815   3.0520   0.6200 0.8185000 1.078000 
1 1 1    5   33    8 o   1.5920   0.4917   1.5920   0.7358   1.5920   0.6524 -0.5946000E-03 0.9834000 
1 1 1    5   33   11 o   3.4270   0.5475   3.2410   0.9125   3.6140   0.6054 -0.3737000 1.095000 
1 1 1    5   34   -8 o   5.0790   0.4038   5.1960   0.3953   4.9620   0.7042 0.2340000 0.8076000 
1 1 1    5   34   -5 o   1.5000   0.5019   1.1460   0.4480   1.8530   0.8983 -0.7062000 1.004000 
1 1 1    5   34   -2 o   2.1790   0.6397   2.2960   0.9595   2.0610   0.8463 0.2346000 1.279000 
1 1 1    5   34    1 o   1.7770   0.5704   1.7060   0.7885   1.8470   0.8243 -0.1413000 1.141000 
1 1 1    5   34    4 o   6.7170   0.3481   6.7940   0.6533   6.6400   0.2404 0.1534000 0.6962000 
1 1 1    5   34    7 o   2.8600   0.5565   3.0760   0.9271   2.6430   0.6157 0.4329000 1.113000 
1 1 1    5   34   10 o   3.8260   0.5290   4.1860   0.8237   3.4660   0.6639 0.7208000 1.058000 
1 1 1    5   35   -9 o   1.1950   0.4081   1.1790   0.5371   1.2110   0.6147 -0.3212000E-01 0.8163000 
1 1 1    5   35   -6 o   2.9230   0.4594   3.6230   0.2591   2.2230   0.8814 1.400000 0.9187000 
1 1 1    5   35   -3 o   1.5120   0.5001   1.5960   0.7298   1.4290   0.6840 0.1679000 1.000000 
1 1 1    5   35    0 o   7.6770   0.4474   7.8290   0.4746   7.5240   0.7586 0.3050000 0.8949000 
1 1 1    5   35    3 o   3.1630   0.4750   2.5070   0.9019   3.8190   0.2985 -1.312000 0.9500000 
1 1 1    5   35    6 o   1.7430   0.5034   1.9230   0.8125   1.5630   0.5945 0.3599000 1.007000 
1 1 1    5   35    9 o   1.1880   0.4106   1.2740   0.6301   1.1010   0.5266 0.1733000 0.8212000 
1 1 1    5   36   -7 o   1.3290   0.6050   1.3290   0.6050  ?   ?       ?      ? 
1 1 1    5   36   -4 f   2.0470   0.5750   2.3410   0.8337   1.7540   0.7920 0.5875000 1.150000 
1 1 1    5   36   -1 f   4.4610   0.4801   4.4100   0.6429   4.5120   0.7131 -0.1025000 0.9601000 
1 1 1    5   36    2 o   1.6110   0.5166   1.4090   0.6742   1.8140   0.7829 -0.4053000 1.033000 
1 1 1    5   36    5 o   2.5240   0.5296   2.3260   0.8711   2.7210   0.6025 -0.3944000 1.059000 
1 1 1    5   37   -2 o   1.4050   0.4560   1.5620   0.6838   1.2480   0.6033 0.3144000 0.9119000 
1 1 1    5   37    1 o   1.2930   0.4323   1.4050   0.6464   1.1800   0.5742 0.2254000 0.8646000 
1 1 1    6    1  -25 o   2.2160   0.6698   2.3390   0.8055   2.0930   1.0700 0.2456000 1.340000 
1 1 1    6    1  -22 o   4.7670   0.5135   6.0320   0.3570   3.5030   0.9630 2.529000 1.027000 
1 1 1    6    1  -19 o   19.140   0.2983   19.140   0.2983  ?   ?       ?      ? 
1 1 1    6    1  -16 o   3.1940   0.3443   3.0180   0.4014   3.3700   0.5595 -0.3519000 0.6886000 
1 1 1    6    1  -13 o   2.4840   0.3156   2.4310   0.4443   2.5370   0.4484 -0.1053000 0.6312000 
1 1 1    6    1  -10 f   13.870   0.1725   13.890   0.2427   13.860   0.2451 0.3046000E-01 0.3450000 
1 1 1    6    1   -7 o   25.570   0.3030   26.120   0.3922   25.010   0.4619 1.108000 0.6059000 
1 1 1    6    1   -4 o   24.210   0.4444  ?   ?    24.210   0.4444      ?      ? 
1 1 1    6    1   -1 o   38.020   0.4391   37.500   0.6744   38.530   0.5624 -1.034000 0.8782000 
1 1 1    6    1    2 o   22.890   0.2398   22.690   0.3361   23.080   0.3421 -0.3847000 0.4796000 
1 1 1    6    1    5 o   40.370   0.4682   40.540   0.7283   40.210   0.5886 0.3347000 0.9364000 
1 1 1    6    1    8 o   17.540   0.3429  ?   ?    17.540   0.3429      ?      ? 
1 1 1    6    1   11 o   11.030   0.2281   10.980   0.3690   11.080   0.2684 -0.9899000E-01 0.4562000 
1 1 1    6    1   14 o   8.8090   0.1751   8.8990   0.2691   8.7190   0.2240 0.1795000 0.3501000 
1 1 1    6    1   17 o   7.8340   0.2648   7.7130   0.4195   7.9560   0.3234 -0.2430000 0.5297000 
1 1 1    6    1   20 o   9.1470   0.4250   7.2950   0.8006   11.000   0.2855 -3.703000 0.8500000 
1 1 1    6    1   23 o   2.0270   0.8595  ?   ?    2.0270   0.8595      ?      ? 
1 1 1    6    1   26 o   1.7960   0.5855   1.6230   0.8402   1.9680   0.8156 -0.3446000 1.171000 
1 1 1    6    2  -26 o   1.5750   0.5528   1.4640   0.6787   1.6860   0.8727 -0.2220000 1.106000 
1 1 1    6    2  -23 o   3.6670   0.6846   3.0450   0.9532   4.2890   0.9828 -1.244000 1.369000 
1 1 1    6    2  -20 o   3.9160   0.4196   3.2210   0.5220   4.6100   0.6570 -1.389000 0.8391000 
1 1 1    6    2  -17 o   8.4450   0.2389   8.6620   0.3302   8.2270   0.3454 0.4349000 0.4778000 
1 1 1    6    2  -14 o   19.120   0.2505   19.020   0.3175   19.230   0.3877 -0.2182000 0.5011000 
1 1 1    6    2  -11 o   23.410   0.2897   23.340   0.4493   23.480   0.3658 -0.1437000 0.5794000 
1 1 1    6    2   -8 o   33.980   0.3559   33.930   0.5031   34.030   0.5035 -0.1008000 0.7118000 
1 1 1    6    2   -5 o   37.920   0.4406   37.630   0.5524   38.210   0.6866 -0.5826000 0.8812000 
1 1 1    6    2   -2 o   26.160   0.3372   26.520   0.4837   25.790   0.4699 0.7265000 0.6744000 
1 1 1    6    2    1 o   4.8860   0.1046   4.9230   0.1739   4.8480   0.1162 0.7524000E-01 0.2091000 
1 1 1    6    2    4 o   15.860   0.2394   16.080   0.2497   15.640   0.4086 0.4391000 0.4789000 
1 1 1    6    2    7 o   24.240   0.2589   24.210   0.3655   24.270   0.3668 -0.5804000E-01 0.5178000 
1 1 1    6    2   10 o   7.5580   0.1539   7.5340   0.2404   7.5820   0.1924 -0.4837000E-01 0.3079000 
1 1 1    6    2   13 o   6.0260   0.1973   6.3350   0.2841   5.7160   0.2740 0.6189000 0.3947000 
1 1 1    6    2   16 o   8.9470   0.1903   8.8840   0.2961   9.0100   0.2393 -0.1253000 0.3807000 
1 1 1    6    2   19 o   14.630   0.2941  ?   ?    14.630   0.2941      ?      ? 
1 1 1    6    2   22 o   3.6390   0.6524   2.9600   1.1940   4.3170   0.5254 -1.357000 1.305000 
1 1 1    6    2   25 o   2.2310   0.7040   2.0990   1.0640   2.3620   0.9226 -0.2632000 1.408000 
1 1 1    6    3  -27 o   1.1090   0.4093   1.1280   0.5886   1.0910   0.5689 0.3769000E-01 0.8186000 
1 1 1    6    3  -24 o   4.3370   0.6073   4.5730   0.5403   4.1010   1.0880 0.4726000 1.215000 
1 1 1    6    3  -21 o   4.1680   0.4955   4.9810   0.4554   3.3560   0.8802 1.626000 0.9910000 
1 1 1    6    3  -18 o   5.5050   0.3095   5.7370   0.4175   5.2730   0.4569 0.4638000 0.6189000 
1 1 1    6    3  -15 o   15.760   0.2254   15.800   0.2848   15.730   0.3495 0.6180000E-01 0.4508000 
1 1 1    6    3  -12 o   17.240   0.2301   17.570   0.3631   16.900   0.2829 0.6650000 0.4603000 
1 1 1    6    3   -9 o   5.6780   0.1393   5.7790   0.2010   5.5760   0.1930 0.2034000 0.2786000 
1 1 1    6    3   -6 o   41.490   0.4301   41.700   0.6116   41.290   0.6049 0.4113000 0.8602000 
1 1 1    6    3   -3 o   21.380   0.3986   21.380   0.3986  ?   ?       ?      ? 
1 1 1    6    3    0 o   32.830   0.3405   32.980   0.4837   32.680   0.4795 0.2994000 0.6810000 
1 1 1    6    3    3 o   25.900   0.3020   26.120   0.3868   25.680   0.4638 0.4335000 0.6039000 
1 1 1    6    3    6 o   19.500   0.3692   19.500   0.3692  ?   ?       ?      ? 
1 1 1    6    3    9 o   23.090   0.2508   23.260   0.3564   22.910   0.3531 0.3463000 0.5017000 
1 1 1    6    3   12 o   6.4730   0.1715   6.5300   0.2064   6.4160   0.2738 0.1139000 0.3429000 
1 1 1    6    3   15 o   7.4760   0.1890   7.6230   0.2960   7.3290   0.2351 0.2945000 0.3780000 
1 1 1    6    3   18 f   7.5590   0.2441   7.4160   0.3451   7.7030   0.3455 -0.2869000 0.4883000 
1 1 1    6    3   21 o   3.9580   0.6063   2.8200   1.1360   5.0960   0.4231 -2.276000 1.213000 
1 1 1    6    3   24 o   4.0980   0.5325   1.9660   0.9572   6.2290   0.4667 -4.263000 1.065000 
1 1 1    6    3   27 o   1.1010   0.4059   1.1010   0.5743   1.1000   0.5738 0.1145000E-02 0.8118000 
1 1 1    6    4  -25 o   1.7060   0.5687   1.6240   0.7410   1.7890   0.8629 -0.1643000 1.137000 
1 1 1    6    4  -22 o   4.6650   0.5290   5.3870   0.4873   3.9430   0.9390 1.444000 1.058000 
1 1 1    6    4  -19 o   1.9550   0.5258   1.7580   0.6832   2.1510   0.7994 -0.3932000 1.052000 
1 1 1    6    4  -16 o   18.230   0.2523   18.400   0.3207   18.050   0.3897 0.3450000 0.5047000 
1 1 1    6    4  -13 o   7.8890   0.1603   8.1930   0.2293   7.5860   0.2241 0.6075000 0.3206000 
1 1 1    6    4  -10 o   10.250   0.1682   10.270   0.2643   10.220   0.2080 0.5258000E-01 0.3363000 
1 1 1    6    4   -7 o   27.800   0.2947   27.740   0.4168   27.860   0.4168 -0.1219000 0.5894000 
1 1 1    6    4   -4 o   44.250   0.4578   45.030   0.6591   43.480   0.6355 1.555000 0.9156000 
1 1 1    6    4   -1 f   20.140   0.3761  ?   ?    20.140   0.3761      ?      ? 
1 1 1    6    4    2 o   23.040   0.4229   23.040   0.4229  ?   ?       ?      ? 
1 1 1    6    4    5 o   13.680   0.1788   13.540   0.2757   13.820   0.2277 -0.2742000 0.3576000 
1 1 1    6    4    8 o   7.6160   0.1296   7.8230   0.1826   7.4100   0.1840 0.4134000 0.2592000 
1 1 1    6    4   11 o   1.8300   0.3359   2.1820   0.3916   1.4790   0.5459 0.7034000 0.6719000 
1 1 1    6    4   14 o   12.120   0.1722   12.030   0.2390   12.210   0.2479 -0.1771000 0.3444000 
1 1 1    6    4   17 o   11.530   0.2782   10.930   0.3157   12.140   0.4581 -1.212000 0.5564000 
1 1 1    6    4   20 o   14.750   0.3180   14.910   0.5518   14.590   0.3162 0.3234000 0.6360000 
1 1 1    6    4   23 o   3.1480   0.6774   2.5590   1.1350   3.7370   0.7397 -1.178000 1.355000 
1 1 1    6    4   26 o   1.6640   0.5584   1.5700   0.8016   1.7570   0.7777 -0.1870000 1.117000 
1 1 1    6    5  -26 o   1.4560   0.5066   1.3320   0.6489   1.5790   0.7781 -0.2465000 1.013000 
1 1 1    6    5  -23 o   4.5090   0.6238   6.7870   0.5247   2.2300   1.1320 4.557000 1.248000 
1 1 1    6    5  -20 o   3.3850   0.5388   2.9380   0.6923   3.8330   0.8257 -0.8958000 1.078000 
1 1 1    6    5  -17 o   11.430   0.3429   12.220   0.3385   10.630   0.5963 1.585000 0.6857000 
1 1 1    6    5  -14 o   3.3280   0.2758   3.4840   0.3655   3.1730   0.4130 0.3108000 0.5515000 
1 1 1    6    5  -11 o   6.8010   0.1656   6.7750   0.2176   6.8280   0.2497 -0.5291000E-01 0.3312000 
1 1 1    6    5   -8 o   43.110   0.4515   43.210   0.6408   43.020   0.6361 0.1862000 0.9029000 
1 1 1    6    5   -5 o   54.200   0.6891   54.520   0.9803   53.880   0.9689 0.6405000 1.378000 
1 1 1    6    5   -2 o   17.040   0.3281   17.040   0.3281  ?   ?       ?      ? 
1 1 1    6    5    1 o   33.750   0.3929   33.540   0.6056   33.970   0.5007 -0.4371000 0.7858000 
1 1 1    6    5    4 o   26.120   0.3090   26.140   0.3896   26.100   0.4798 0.3511000E-01 0.6181000 
1 1 1    6    5    7 o   30.130   0.3183   30.410   0.4540   29.850   0.4461 0.5645000 0.6365000 
1 1 1    6    5   10 o   7.0670   0.2556  ?   ?    7.0670   0.2556      ?      ? 
1 1 1    6    5   13 o   14.860   0.1903   14.830   0.2642   14.890   0.2739 -0.6139000E-01 0.3805000 
1 1 1    6    5   16 o   12.830   0.2334   12.620   0.3236   13.050   0.3365 -0.4301000 0.4668000 
1 1 1    6    5   19 o   4.4130   0.3358   4.2830   0.5414   4.5420   0.3973 -0.2591000 0.6715000 
1 1 1    6    5   22 o   3.2950   0.6607  ?   ?    3.2950   0.6607      ?      ? 
1 1 1    6    5   25 o   1.7370   0.5784   1.8100   0.8984   1.6630   0.7285 0.1473000 1.157000 
1 1 1    6    6  -24 o   1.6010   0.5314   1.8680   0.8268   1.3340   0.6677 0.5345000 1.063000 
1 1 1    6    6  -21 o   5.1800   0.4078   5.2330   0.4643   5.1280   0.6705 0.1053000 0.8155000 
1 1 1    6    6  -18 o   4.0100   0.4181   4.7990   0.5076   3.2210   0.6644 1.578000 0.8361000 
1 1 1    6    6  -15 o   10.110   0.1809   10.530   0.2529   9.6880   0.2588 0.8402000 0.3619000 
1 1 1    6    6  -12 o   9.6770   0.1950   9.5970   0.2808   9.7560   0.2705 -0.1589000 0.3899000 
1 1 1    6    6   -9 o   14.630   0.2004   14.540   0.3135   14.720   0.2498 -0.1867000 0.4009000 
1 1 1    6    6   -6 o   28.330   0.3006   28.630   0.4297   28.030   0.4204 0.6009000 0.6011000 
1 1 1    6    6   -3 o   42.330   0.4922   42.150   0.6177   42.510   0.7663 -0.3604000 0.9843000 
1 1 1    6    6    0 o   29.740   0.3828   29.560   0.5383   29.920   0.5443 -0.3567000 0.7656000 
1 1 1    6    6    3 o   33.280   0.4272   32.860   0.5961   33.700   0.6120 -0.8450000 0.8543000 
1 1 1    6    6    6 o   10.940   0.1633   10.800   0.2527   11.070   0.2068 -0.2728000 0.3265000 
1 1 1    6    6    9 o   13.030   0.1901   13.370   0.2384   12.690   0.2961 0.6813000 0.3801000 
1 1 1    6    6   12 o   7.8900   0.1749   7.9710   0.2677   7.8090   0.2252 0.1621000 0.3498000 
1 1 1    6    6   15 o   20.870   0.2427   20.810   0.3410   20.920   0.3455 -0.1158000 0.4854000 
1 1 1    6    6   18 o   6.0570   0.2500   6.1970   0.3816   5.9160   0.3231 0.2813000 0.5000000 
1 1 1    6    6   21 o   6.1160   0.3714   6.2380   0.6307   5.9950   0.3925 0.2429000 0.7428000 
1 1 1    6    6   24 o   1.7570   0.5895   1.9850   0.9504   1.5300   0.6976 0.4549000 1.179000 
1 1 1    6    7  -25 o   1.6410   0.5411   1.8420   0.8046   1.4410   0.7236 0.4008000 1.082000 
1 1 1    6    7  -22 o   3.2700   0.6659   3.3650   0.8942   3.1750   0.9870 0.1897000 1.332000 
1 1 1    6    7  -19 o   8.7000   0.3666   11.280   0.3002   6.1230   0.6689 5.154000 0.7332000 
1 1 1    6    7  -16 o   4.8280   0.2811   5.0790   0.4145   4.5760   0.3798 0.5027000 0.5622000 
1 1 1    6    7  -13 o   7.2090   0.1669   7.3000   0.2466   7.1180   0.2248 0.1826000 0.3337000 
1 1 1    6    7  -10 o   11.710   0.1622   11.760   0.2350   11.660   0.2236 0.1046000 0.3244000 
1 1 1    6    7   -7 o   27.010   0.2895   27.000   0.4102   27.030   0.4087 -0.3300000E-01 0.5791000 
1 1 1    6    7   -4 o   23.860   0.3141   23.680   0.4406   24.050   0.4477 -0.3691000 0.6282000 
1 1 1    6    7   -1 o   31.960   0.3742   31.680   0.5772   32.250   0.4764 -0.5687000 0.7484000 
1 1 1    6    7    2 o   21.060   0.2275   21.230   0.3239   20.900   0.3197 0.3318000 0.4551000 
1 1 1    6    7    5 o   6.2290   0.2281   6.7880   0.3958   5.6710   0.2267 1.117000 0.4562000 
1 1 1    6    7    8 o   14.500   0.2134   14.900   0.3139   14.100   0.2891 0.7973000 0.4268000 
1 1 1    6    7   11 o   9.0190   0.1733   9.2470   0.2689   8.7910   0.2188 0.4562000 0.3466000 
1 1 1    6    7   14 o   2.6840   0.3133   2.6590   0.4419   2.7090   0.4442 -0.5013000E-01 0.6266000 
1 1 1    6    7   17 o   3.3230   0.3686   2.8960   0.6027   3.7500   0.4246 -0.8538000 0.7372000 
1 1 1    6    7   20 f   7.6100   0.2917   7.8530   0.4047   7.3660   0.4203 0.4875000 0.5835000 
1 1 1    6    7   23 o   3.3120   0.7099   3.5550   1.1580   3.0700   0.8219 0.4850000 1.420000 
1 1 1    6    7   26 o   1.3860   0.4862   1.3570   0.6969   1.4150   0.6781 -0.5843000E-01 0.9724000 
1 1 1    6    8  -26 o   1.1550   0.4156   1.0820   0.5451   1.2270   0.6274 -0.1451000 0.8311000 
1 1 1    6    8  -23 o   3.7820   0.6046   4.3950   0.6437   3.1690   1.0240 1.225000 1.209000 
1 1 1    6    8  -20 o   4.7740   0.4090   5.3400   0.4304   4.2080   0.6956 1.132000 0.8179000 
1 1 1    6    8  -17 o   7.8920   0.2556   7.5770   0.3520   8.2070   0.3706 -0.6300000 0.5112000 
1 1 1    6    8  -14 o   10.440   0.1753   10.810   0.2544   10.070   0.2414 0.7365000 0.3507000 
1 1 1    6    8  -11 o   10.820   0.1827   11.030   0.2904   10.620   0.2218 0.4125000 0.3654000 
1 1 1    6    8   -8 o   14.250   0.1971   14.110   0.3055   14.390   0.2490 -0.2760000 0.3941000 
1 1 1    6    8   -5 o   22.490   0.2743   22.680   0.3498   22.300   0.4226 0.3842000 0.5486000 
1 1 1    6    8   -2 o   34.980   0.4090   35.170   0.5209   34.790   0.6308 0.3833000 0.8181000 
1 1 1    6    8    1 o   62.870   0.7287   63.480   0.9295   62.260   1.1230 1.217000 1.457000 
1 1 1    6    8    4 o   36.920   0.5897   36.650   0.6653   37.200   0.9739 -0.5445000 1.179000 
1 1 1    6    8    7 o   12.140   0.1796   12.030   0.2197   12.250   0.2841 -0.2218000 0.3592000 
1 1 1    6    8   10 o   9.4200   0.1719   9.4390   0.2645   9.4000   0.2197 0.3873000E-01 0.3438000 
1 1 1    6    8   13 o   14.140   0.1870   14.220   0.2626   14.060   0.2662 0.1634000 0.3740000 
1 1 1    6    8   16 o   9.7690   0.1934   9.7530   0.2484   9.7850   0.2964 -0.3195000E-01 0.3868000 
1 1 1    6    8   19 o   5.0590   0.3040   4.8090   0.4782   5.3100   0.3756 -0.5003000 0.6081000 
1 1 1    6    8   22 o   5.5610   0.4092   5.6100   0.6101   5.5120   0.5455 0.9892000E-01 0.8184000 
1 1 1    6    8   25 o   1.3710   0.4780   1.3840   0.6995   1.3570   0.6517 0.2636000E-01 0.9560000 
1 1 1    6    9  -24 o   1.6340   0.5480   1.6820   0.7853   1.5860   0.7646 0.9559000E-01 1.096000 
1 1 1    6    9  -21 o   4.5290   0.5001   5.2730   0.4982   3.7840   0.8673 1.490000 1.000000 
1 1 1    6    9  -18 f   9.5960   0.2591   9.6070   0.3772   9.5850   0.3552 0.2239000E-01 0.5182000 
1 1 1    6    9  -15 o   9.3180   0.2080   9.4950   0.3276   9.1420   0.2564 0.3522000 0.4160000 
1 1 1    6    9  -12 o   6.8260   0.1923   6.7590   0.2577   6.8930   0.2855 -0.1332000 0.3846000 
1 1 1    6    9   -9 o   3.1060   0.2104   3.4750   0.2860   2.7370   0.3087 0.7387000 0.4208000 
1 1 1    6    9   -6 o   20.410   0.2568   20.360   0.4002   20.460   0.3218 -0.1023000 0.5135000 
1 1 1    6    9   -3 o   30.900   0.5655   30.900   0.5655  ?   ?       ?      ? 
1 1 1    6    9    0 o   19.050   0.2350   18.920   0.3628   19.190   0.2988 -0.2662000 0.4700000 
1 1 1    6    9    3 o   37.280   0.4368   37.100   0.5475   37.450   0.6809 -0.3461000 0.8737000 
1 1 1    6    9    6 o   18.800   0.2111   18.820   0.2981   18.780   0.2989 0.4716000E-01 0.4221000 
1 1 1    6    9    9 f   13.400   0.1719   13.450   0.2414   13.350   0.2449 0.9111000E-01 0.3439000 
1 1 1    6    9   12 o   6.4790   0.1712   6.5550   0.2335   6.4030   0.2504 0.1520000 0.3424000 
1 1 1    6    9   15 o   17.350   0.2387   17.580   0.3663   17.120   0.3061 0.4593000 0.4773000 
1 1 1    6    9   18 o   8.0270   0.2576   7.9820   0.3458   8.0720   0.3820 -0.8980000E-01 0.5153000 
1 1 1    6    9   21 o   5.2740   0.3671   5.4760   0.5452   5.0730   0.4919 0.4036000 0.7343000 
1 1 1    6    9   24 o   4.6860   0.4997   4.5890   0.7963   4.7840   0.6040 -0.1951000 0.9995000 
1 1 1    6   10  -25 o   1.7790   0.5755   1.7620   0.7832   1.7960   0.8434 -0.3436000E-01 1.151000 
1 1 1    6   10  -22 o   1.6890   0.5482   1.7150   0.7560   1.6630   0.7941 0.5255000E-01 1.096000 
1 1 1    6   10  -19 o   13.470   0.2440   13.710   0.3190   13.230   0.3692 0.4843000 0.4880000 
1 1 1    6   10  -16 o   4.9110   0.3129   5.3970   0.3552   4.4250   0.5153 0.9714000 0.6258000 
1 1 1    6   10  -13 o   4.4810   0.2224   4.4490   0.3292   4.5130   0.2989 -0.6392000E-01 0.4447000 
1 1 1    6   10  -10 o   4.6820   0.2276   4.5480   0.3498   4.8150   0.2913 -0.2661000 0.4553000 
1 1 1    6   10   -7 f   8.4140   0.1956   8.2080   0.3354   8.6200   0.2014 -0.4118000 0.3913000 
1 1 1    6   10   -4 o   7.9530   0.1510   8.1590   0.2356   7.7480   0.1889 0.4110000 0.3020000 
1 1 1    6   10   -1 o   6.4940   0.1352   6.8220   0.2076   6.1660   0.1732 0.6563000 0.2704000 
1 1 1    6   10    2 o   9.3590   0.1490   9.3190   0.2323   9.3990   0.1866 -0.8020000E-01 0.2979000 
1 1 1    6   10    5 o   9.0470   0.2587  ?   ?    9.0470   0.2587      ?      ? 
1 1 1    6   10    8 o   15.380   0.2040   15.540   0.2634   15.220   0.3115 0.3175000 0.4079000 
1 1 1    6   10   11 o   10.050   0.2538   10.300   0.4487   9.7980   0.2376 0.5000000 0.5077000 
1 1 1    6   10   14 f   12.440   0.1821   12.470   0.2528   12.420   0.2621 0.5291000E-01 0.3642000 
1 1 1    6   10   17 o   5.9050   0.3846   5.9050   0.3846  ?   ?       ?      ? 
1 1 1    6   10   20 o   9.4130   0.2529   9.2250   0.3904   9.6000   0.3215 -0.3750000 0.5057000 
1 1 1    6   10   23 o   2.2600   0.6472   2.2410   0.8907   2.2790   0.9392 -0.3787000E-01 1.294000 
1 1 1    6   11  -23 o   4.3570   0.5590   5.3870   0.5630   3.3280   0.9660 2.059000 1.118000 
1 1 1    6   11  -20 o   2.5320   0.5857   2.6030   0.8108   2.4600   0.8455 0.1439000 1.171000 
1 1 1    6   11  -17 o   3.5710   0.4522   3.6280   0.5513   3.5140   0.7169 0.1139000 0.9044000 
1 1 1    6   11  -14 o   5.8340   0.2528   5.7450   0.3682   5.9230   0.3464 -0.1777000 0.5056000 
1 1 1    6   11  -11 o   6.2030   0.1912   6.5870   0.3038   5.8190   0.2322 0.7681000 0.3824000 
1 1 1    6   11   -8 o   5.2840   0.1675   5.2340   0.2517   5.3340   0.2211 -0.9936000E-01 0.3350000 
1 1 1    6   11   -5 o   19.140   0.2444   19.390   0.3124   18.890   0.3759 0.5013000 0.4888000 
1 1 1    6   11   -2 o   25.930   0.2789   25.850   0.3933   26.010   0.3954 -0.1633000 0.5577000 
1 1 1    6   11    1 o   19.900   0.2705   19.760   0.3808   20.030   0.3843 -0.2724000 0.5410000 
1 1 1    6   11    4 o   24.810   0.3025   24.930   0.3810   24.680   0.4701 0.2453000 0.6051000 
1 1 1    6   11    7 o   6.8790   0.1482   6.8590   0.1945   6.9000   0.2236 -0.4072000E-01 0.2963000 
1 1 1    6   11   10 o   2.5890   0.3853   2.1320   0.5980   3.0460   0.4860 -0.9134000 0.7706000 
1 1 1    6   11   13 o   3.8640   0.2572   3.7880   0.3464   3.9390   0.3802 -0.1502000 0.5144000 
1 1 1    6   11   16 o   3.0400   0.3715   3.3180   0.4689   2.7610   0.5763 0.5568000 0.7429000 
1 1 1    6   11   19 o   5.0860   0.3245   5.3190   0.4860   4.8540   0.4302 0.4642000 0.6490000 
1 1 1    6   11   22 o   6.1140   0.3664   6.6890   0.5188   5.5400   0.5176 1.150000 0.7328000 
1 1 1    6   11   25 o   1.2760   0.4463   1.2740   0.6369   1.2770   0.6254 -0.3163000E-02 0.8926000 
1 1 1    6   12  -24 o   2.2790   0.7084   1.7460   0.8151   2.8130   1.1590 -1.067000 1.417000 
1 1 1    6   12  -21 o   2.6900   0.8091   2.4000   0.8538   2.9800   1.3750 -0.5799000 1.618000 
1 1 1    6   12  -18 o   8.8090   0.2722   8.8700   0.3948   8.7490   0.3750 0.1210000 0.5445000 
1 1 1    6   12  -15 o   12.700   0.2038   12.780   0.2970   12.620   0.2791 0.1589000 0.4076000 
1 1 1    6   12  -12 o   13.880   0.2147   13.930   0.2776   13.830   0.3277 0.9937000E-01 0.4294000 
1 1 1    6   12   -9 o   9.9310   0.1648   9.8740   0.2394   9.9880   0.2266 -0.1134000 0.3296000 
1 1 1    6   12   -6 o   13.350   0.2121   13.270   0.3104   13.430   0.2890 -0.1650000 0.4242000 
1 1 1    6   12   -3 o   13.230   0.1662   12.970   0.2319   13.490   0.2381 -0.5231000 0.3324000 
1 1 1    6   12    0 o   23.860   0.2593   23.650   0.3633   24.070   0.3700 -0.4167000 0.5185000 
1 1 1    6   12    3 o   14.550   0.1747   14.590   0.2463   14.510   0.2477 0.7798000E-01 0.3493000 
1 1 1    6   12    6 o   20.910   0.2587   21.040   0.3324   20.780   0.3966 0.2660000 0.5175000 
1 1 1    6   12    9 o   6.0840   0.1686   6.1290   0.2314   6.0380   0.2454 0.9108000E-01 0.3373000 
1 1 1    6   12   12 o   7.1100   0.1777   7.0500   0.2392   7.1690   0.2627 -0.1183000 0.3553000 
1 1 1    6   12   15 o   7.7450   0.2190   7.8200   0.3027   7.6710   0.3164 0.1496000 0.4379000 
1 1 1    6   12   18 o   6.9500   0.2636   7.0550   0.3976   6.8450   0.3460 0.2106000 0.5271000 
1 1 1    6   12   21 o   3.5360   0.6534   3.8810   0.9846   3.1910   0.8594 0.6899000 1.307000 
1 1 1    6   12   24 o   1.6720   0.5365   1.5710   0.7478   1.7720   0.7695 -0.2008000 1.073000 
1 1 1    6   13  -25 o   1.1150   0.5814  ?   ?    1.1150   0.5814      ?      ? 
1 1 1    6   13  -22 o   4.8740   0.4618   4.7710   0.6568   4.9770   0.6493 -0.2052000 0.9236000 
1 1 1    6   13  -19 o   2.9770   0.5671   2.7930   0.8106   3.1610   0.7934 -0.3685000 1.134000 
1 1 1    6   13  -16 o   4.6270   0.3169   4.9850   0.4461   4.2700   0.4502 0.7149000 0.6338000 
1 1 1    6   13  -13 o   7.1920   0.1892   7.1820   0.2832   7.2020   0.2511 -0.2048000E-01 0.3784000 
1 1 1    6   13  -10 o   7.3350   0.1700   7.6120   0.2532   7.0580   0.2269 0.5544000 0.3400000 
1 1 1    6   13   -7 o   15.620   0.1920   15.290   0.2704   15.950   0.2727 -0.6571000 0.3841000 
1 1 1    6   13   -4 f   8.8460   0.1571   9.0690   0.2106   8.6230   0.2332 0.4467000 0.3143000 
1 1 1    6   13   -1 o   18.030   0.2058   18.170   0.2924   17.880   0.2898 0.2949000 0.4117000 
1 1 1    6   13    2 o   5.0650   0.2352  ?   ?    5.0650   0.2352      ?      ? 
1 1 1    6   13    5 o   1.7150   0.3194   1.8420   0.4194   1.5880   0.4818 0.2539000 0.6388000 
1 1 1    6   13    8 o   7.5700   0.1552   7.7340   0.2138   7.4050   0.2251 0.3294000 0.3104000 
1 1 1    6   13   11 o   7.3510   0.1946   7.1030   0.2985   7.5990   0.2496 -0.4963000 0.3892000 
1 1 1    6   13   14 o   11.150   0.2003   10.990   0.2538   11.310   0.3099 -0.3210000 0.4006000 
1 1 1    6   13   17 o   4.8910   0.4163   5.8210   0.6655   3.9610   0.5005 1.860000 0.8327000 
1 1 1    6   13   20 o   5.1820   0.3771   5.2700   0.5624   5.0930   0.5026 0.1772000 0.7543000 
1 1 1    6   13   23 o   1.6160   0.5409   1.6110   0.7878   1.6200   0.7415 -0.9145000E-02 1.082000 
1 1 1    6   14  -23 o   1.5640   0.5183   1.5510   0.7231   1.5770   0.7427 -0.2537000E-01 1.037000 
1 1 1    6   14  -20 o   5.1670   0.4584   5.5370   0.6255   4.7960   0.6702 0.7414000 0.9167000 
1 1 1    6   14  -17 o   9.2400   0.2475   9.0800   0.3369   9.4010   0.3627 -0.3205000 0.4950000 
1 1 1    6   14  -14 o   6.0410   0.2346   6.0070   0.3465   6.0750   0.3163 -0.6721000E-01 0.4692000 
1 1 1    6   14  -11 o   10.780   0.1766   10.760   0.2621   10.800   0.2367 -0.3932000E-01 0.3531000 
1 1 1    6   14   -8 o   6.8570   0.1763   6.8900   0.2778   6.8250   0.2170 0.6463000E-01 0.3525000 
1 1 1    6   14   -5 o   6.4640   0.1505   6.4490   0.2204   6.4780   0.2049 -0.2827000E-01 0.3010000 
1 1 1    6   14   -2 f   13.170   0.1838   12.910   0.2331   13.430   0.2843 -0.5271000 0.3676000 
1 1 1    6   14    1 o   14.360   0.1905   14.650   0.2919   14.060   0.2449 0.5972000 0.3810000 
1 1 1    6   14    4 o   25.260   0.4021   24.770   0.3847   25.740   0.7063 -0.9706000 0.8042000 
1 1 1    6   14    7 o   5.6030   0.1694   5.5070   0.2367   5.6990   0.2425 -0.1915000 0.3389000 
1 1 1    6   14   10 o   9.2620   0.1652   9.2380   0.2292   9.2860   0.2379 -0.4811000E-01 0.3304000 
1 1 1    6   14   13 o   7.6160   0.1988   7.5670   0.2823   7.6640   0.2801 -0.9725000E-01 0.3977000 
1 1 1    6   14   16 o   12.190   0.2762   12.190   0.2762  ?   ?       ?      ? 
1 1 1    6   14   19 o   5.2220   0.3602   5.3040   0.5401   5.1410   0.4769 0.1630000 0.7205000 
1 1 1    6   14   22 o   4.0430   0.6817   4.8500   0.6859   3.2370   1.1780 1.613000 1.363000 
1 1 1    6   15  -24 o   1.8230   0.5927   2.0390   0.8985   1.6080   0.7732 0.4305000 1.185000 
1 1 1    6   15  -21 o   2.4070   0.6499   2.3860   0.9234   2.4280   0.9149 -0.4243000E-01 1.300000 
1 1 1    6   15  -18 o   7.5920   0.2963   7.1880   0.4133   7.9960   0.4248 -0.8076000 0.5927000 
1 1 1    6   15  -15 o   8.9160   0.2361   8.7080   0.3723   9.1240   0.2903 -0.4161000 0.4721000 
1 1 1    6   15  -12 o   4.5920   0.3235   4.0680   0.5117   5.1160   0.3959 -1.048000 0.6470000 
1 1 1    6   15   -9 o   10.490   0.1697   10.640   0.2476   10.350   0.2323 0.2942000 0.3395000 
1 1 1    6   15   -6 o   17.450   0.2390   17.450   0.3777   17.460   0.2929 -0.1256000E-01 0.4780000 
1 1 1    6   15   -3 o   7.4690   0.1419   7.2270   0.1965   7.7100   0.2047 -0.4826000 0.2838000 
1 1 1    6   15    0 o   15.250   0.2015   15.210   0.2574   15.290   0.3101 -0.7899000E-01 0.4030000 
1 1 1    6   15    3 o   9.5490   0.1716   10.210   0.2345   8.8840   0.2507 1.330000 0.3433000 
1 1 1    6   15    6 o   7.3070   0.1552   7.2380   0.2135   7.3750   0.2254 -0.1373000 0.3105000 
1 1 1    6   15    9 o   8.7360   0.1911   8.5060   0.2778   8.9660   0.2626 -0.4598000 0.3822000 
1 1 1    6   15   12 o   4.4440   0.2748   4.3960   0.3643   4.4930   0.4115 -0.9644000E-01 0.5496000 
1 1 1    6   15   15 o   7.6010   0.4349  ?   ?    7.6010   0.4349      ?      ? 
1 1 1    6   15   18 o   4.4140   0.4334   3.9680   0.7021   4.8590   0.5081 -0.8912000 0.8667000 
1 1 1    6   15   21 o   4.9850   0.4301   4.7420   0.6808   5.2280   0.5259 -0.4854000 0.8603000 
1 1 1    6   15   24 o   1.3970   0.4769   1.3360   0.6571   1.4590   0.6914 -0.1228000 0.9538000 
1 1 1    6   16  -22 o   3.7380   0.5746   3.9280   0.7489   3.5490   0.8716 0.3787000 1.149000 
1 1 1    6   16  -19 o   3.3170   0.5968   2.8260   0.9167   3.8070   0.7644 -0.9811000 1.194000 
1 1 1    6   16  -16 o   3.9420   0.3986   4.5440   0.4914   3.3390   0.6278 1.204000 0.7973000 
1 1 1    6   16  -13 o   8.9090   0.2037   8.9980   0.2991   8.8200   0.2766 0.1777000 0.4074000 
1 1 1    6   16  -10 o   9.1640   0.1756   9.2090   0.2573   9.1180   0.2389 0.9159000E-01 0.3511000 
1 1 1    6   16   -7 o   14.580   0.2103   14.910   0.3305   14.260   0.2602 0.6493000 0.4207000 
1 1 1    6   16   -4 o   12.090   0.1662   12.150   0.2384   12.020   0.2316 0.1326000 0.3324000 
1 1 1    6   16   -1 o   8.7670   0.1427   8.5280   0.1983   9.0050   0.2053 -0.4769000 0.2854000 
1 1 1    6   16    2 o   3.8820   0.1854   4.4160   0.2185   3.3470   0.2997 1.069000 0.3709000 
1 1 1    6   16    5 o   4.3810   0.1778   4.4600   0.2418   4.3010   0.2607 0.1590000 0.3556000 
1 1 1    6   16    8 o   12.900   0.2020   12.770   0.3089   13.020   0.2605 -0.2572000 0.4040000 
1 1 1    6   16   11 o   16.290   0.2370   16.520   0.3727   16.050   0.2930 0.4709000 0.4740000 
1 1 1    6   16   14 o   6.8520   0.2551   7.2830   0.3213   6.4200   0.3964 0.8633000 0.5102000 
1 1 1    6   16   17 o   9.1430   0.2741   8.8830   0.3846   9.4020   0.3906 -0.5190000 0.5481000 
1 1 1    6   16   20 o   3.2180   0.6071   3.1290   0.8818   3.3070   0.8346 -0.1780000 1.214000 
1 1 1    6   16   23 o   1.3860   0.4722   1.3180   0.6478   1.4540   0.6872 -0.1363000 0.9444000 
1 1 1    6   17  -23 o   1.2740   0.4478   1.1890   0.5902   1.3590   0.6736 -0.1696000 0.8956000 
1 1 1    6   17  -20 o   7.2490   0.4578   7.8070   0.5457   6.6910   0.7353 1.116000 0.9156000 
1 1 1    6   17  -17 o   3.1760   0.5476   3.4280   0.7479   2.9230   0.8001 0.5053000 1.095000 
1 1 1    6   17  -14 o   1.8020   0.5010   1.9220   0.7457   1.6820   0.6694 0.2394000 1.002000 
1 1 1    6   17  -11 o   11.480   0.2368   11.270   0.3265   11.700   0.3431 -0.4300000 0.4737000 
1 1 1    6   17   -8 o   9.6660   0.1681   9.6990   0.2449   9.6330   0.2303 0.6547000E-01 0.3361000 
1 1 1    6   17   -5 o   2.8110   0.2885   2.3250   0.4808   3.2970   0.3190 -0.9721000 0.5770000 
1 1 1    6   17   -2 o   19.030   0.2208   18.970   0.3122   19.100   0.3123 -0.1332000 0.4416000 
1 1 1    6   17    1 o   9.2020   0.1461   9.2520   0.2073   9.1530   0.2059 0.9831000E-01 0.2922000 
1 1 1    6   17    4 o   9.7900   0.1876   9.7210   0.2154   9.8580   0.3071 -0.1372000 0.3751000 
1 1 1    6   17    7 o   4.5180   0.4223   4.5180   0.4223  ?   ?       ?      ? 
1 1 1    6   17   10 o   3.0000   0.4605   3.0000   0.4605  ?   ?       ?      ? 
1 1 1    6   17   13 o   4.7840   0.2615   5.0530   0.3327   4.5160   0.4036 0.5371000 0.5231000 
1 1 1    6   17   16 o   10.440   0.3024   9.8690   0.3725   11.000   0.4764 -1.134000 0.6047000 
1 1 1    6   17   19 o   2.3200   0.6358   2.7810   1.0030   1.8580   0.7812 0.9231000 1.272000 
1 1 1    6   17   22 o   1.4500   0.5065   1.5970   0.7767   1.3020   0.6502 0.2948000 1.013000 
1 1 1    6   18  -21 o   1.6570   0.5386   1.7510   0.7822   1.5630   0.7406 0.1884000 1.077000 
1 1 1    6   18  -18 o   7.4150   0.3417   7.8080   0.4749   7.0220   0.4914 0.7857000 0.6834000 
1 1 1    6   18  -15 o   8.1620   0.2569   8.6470   0.3832   7.6770   0.3424 0.9701000 0.5139000 
1 1 1    6   18  -12 o   13.830   0.2384   13.870   0.3001   13.800   0.3706 0.7532000E-01 0.4769000 
1 1 1    6   18   -9 o   17.860   0.2189   17.720   0.3133   18.000   0.3059 -0.2838000 0.4379000 
1 1 1    6   18   -6 f   5.2890   0.2290   5.3050   0.2831   5.2720   0.3600 0.3252000E-01 0.4580000 
1 1 1    6   18   -3 o   6.0760   0.1493   6.1810   0.2096   5.9710   0.2126 0.2101000 0.2985000 
1 1 1    6   18    0 o   14.840   0.1845   14.730   0.2578   14.950   0.2640 -0.2181000 0.3690000 
1 1 1    6   18    3 o   23.230   0.2613   22.960   0.3649   23.500   0.3742 -0.5448000 0.5227000 
1 1 1    6   18    6 o   8.8220   0.1792   8.6790   0.2692   8.9660   0.2367 -0.2869000 0.3585000 
1 1 1    6   18    9 o   7.7620   0.2946   7.7620   0.2946  ?   ?       ?      ? 
1 1 1    6   18   12 o   4.7630   0.4127  ?   ?    4.7630   0.4127      ?      ? 
1 1 1    6   18   15 o   12.100   0.3262  ?   ?    12.100   0.3262      ?      ? 
1 1 1    6   18   18 o   5.8000   0.6248   8.3480   0.4367   3.2520   1.1710 5.097000 1.250000 
1 1 1    6   18   21 o   1.5510   0.5216   1.2460   0.6193   1.8550   0.8395 -0.6090000 1.043000 
1 1 1    6   19  -22 o   1.5400   0.5146   1.6550   0.7582   1.4260   0.6960 0.2289000 1.029000 
1 1 1    6   19  -19 o   3.3880   0.5821   2.6170   0.8828   4.1580   0.7590 -1.541000 1.164000 
1 1 1    6   19  -16 o   7.3190   0.4671  ?   ?    7.3190   0.4671      ?      ? 
1 1 1    6   19  -13 o   7.9380   0.3228   8.0760   0.5647   7.8000   0.3128 0.2763000 0.6456000 
1 1 1    6   19  -10 o   25.070   0.4051   25.070   0.4051  ?   ?       ?      ? 
1 1 1    6   19   -7 o   2.1440   0.4077   2.0460   0.6422   2.2420   0.5026 -0.1961000 0.8155000 
1 1 1    6   19   -4 o   18.790   0.2466   18.690   0.3813   18.890   0.3129 -0.2008000 0.4932000 
1 1 1    6   19   -1 o   22.460   0.2820   22.560   0.3588   22.360   0.4351 0.1941000 0.5640000 
1 1 1    6   19    2 o   15.610   0.1929   15.580   0.2697   15.640   0.2758 -0.6710000E-01 0.3858000 
1 1 1    6   19    5 o   10.160   0.1803   9.9890   0.2719   10.340   0.2368 -0.3502000 0.3606000 
1 1 1    6   19    8 o   11.490   0.2014   11.650   0.2792   11.330   0.2903 0.3247000 0.4028000 
1 1 1    6   19   11 o   10.860   0.2021   10.870   0.2618   10.850   0.3080 0.2024000E-01 0.4042000 
1 1 1    6   19   14 o   9.4340   0.2289   9.6160   0.2804   9.2520   0.3618 0.3641000 0.4578000 
1 1 1    6   19   17 o   8.6800   0.2931   9.1470   0.4191   8.2120   0.4100 0.9348000 0.5863000 
1 1 1    6   19   20 o   1.5310   0.5084   1.6190   0.7544   1.4420   0.6816 0.1767000 1.017000 
1 1 1    6   20  -20 o   1.5210   0.5056   1.4080   0.6689   1.6350   0.7584 -0.2269000 1.011000 
1 1 1    6   20  -17 o   8.3860   0.4585  ?   ?    8.3860   0.4585      ?      ? 
1 1 1    6   20  -14 o   8.7700   0.2351   8.6930   0.3494   8.8460   0.3147 -0.1537000 0.4702000 
1 1 1    6   20  -11 o   23.950   0.3186   24.040   0.3988   23.850   0.4971 0.1945000 0.6373000 
1 1 1    6   20   -8 o   16.830   0.2369   16.830   0.3694   16.830   0.2966 -0.8381000E-02 0.4737000 
1 1 1    6   20   -5 o   27.280   0.3015   27.100   0.4254   27.460   0.4275 -0.3667000 0.6031000 
1 1 1    6   20   -2 o   22.990   0.2892   23.060   0.4490   22.910   0.3646 0.1583000 0.5784000 
1 1 1    6   20    1 o   15.130   0.2098   14.910   0.2632   15.350   0.3268 -0.4454000 0.4196000 
1 1 1    6   20    4 o   7.1960   0.2993   7.0120   0.5524   7.3800   0.2307 -0.3676000 0.5986000 
1 1 1    6   20    7 o   16.630   0.2105   16.460   0.2930   16.810   0.3024 -0.3453000 0.4211000 
1 1 1    6   20   10 f   22.850   0.3847   22.640   0.3715   23.070   0.6738 -0.4277000 0.7694000 
1 1 1    6   20   13 o   5.6070   0.3884   5.6070   0.3884  ?   ?       ?      ? 
1 1 1    6   20   16 o   3.5130   0.6100   3.6180   0.8099   3.4070   0.9123 0.2106000 1.220000 
1 1 1    6   20   19 o   4.8420   0.4598   4.8510   0.6790   4.8330   0.6203 0.1789000E-01 0.9196000 
1 1 1    6   20   22 o   1.2810   0.4556   1.2820   0.6372   1.2790   0.6513 0.2886000E-02 0.9112000 
1 1 1    6   21  -21 o   1.2550   0.4371   1.3370   0.6455   1.1730   0.5895 0.1643000 0.8742000 
1 1 1    6   21  -18 o   1.8920   0.5637   2.2050   0.8569   1.5780   0.7328 0.6270000 1.127000 
1 1 1    6   21  -15 o   3.9710   0.4972   4.8160   0.5749   3.1260   0.8114 1.690000 0.9944000 
1 1 1    6   21  -12 o   4.0070   0.3781   4.2430   0.5510   3.7720   0.5180 0.4709000 0.7563000 
1 1 1    6   21   -9 o   11.940   0.1944   11.740   0.2781   12.140   0.2717 -0.3959000 0.3888000 
1 1 1    6   21   -6 o   12.710   0.2137   12.780   0.2624   12.630   0.3373 0.1532000 0.4274000 
1 1 1    6   21   -3 o   9.5370   0.1567   9.7950   0.2266   9.2790   0.2164 0.5167000 0.3133000 
1 1 1    6   21    0 o   5.3120   0.1540   5.2600   0.2158   5.3640   0.2198 -0.1039000 0.3081000 
1 1 1    6   21    3 o   14.230   0.2057   14.130   0.3112   14.320   0.2691 -0.1924000 0.4115000 
1 1 1    6   21    6 o   18.600   0.2261   18.490   0.3167   18.710   0.3228 -0.2173000 0.4522000 
1 1 1    6   21    9 o   7.3550   0.2069   7.2920   0.2684   7.4170   0.3149 -0.1250000 0.4138000 
1 1 1    6   21   12 o   7.0260   0.2275   6.9850   0.3166   7.0660   0.3267 -0.8116000E-01 0.4550000 
1 1 1    6   21   15 o   7.7100   0.2885   7.9880   0.4385   7.4320   0.3751 0.5564000 0.5770000 
1 1 1    6   21   18 o   4.8590   0.4959   5.4450   0.6081   4.2730   0.7837 1.172000 0.9919000 
1 1 1    6   21   21 o   1.3870   0.6716  ?   ?    1.3870   0.6716      ?      ? 
1 1 1    6   22  -19 o   3.2830   0.7316   3.2320   1.1600   3.3330   0.8926 -0.1012000 1.463000 
1 1 1    6   22  -16 o   2.0870   0.6072   1.9590   0.8492   2.2150   0.8680 -0.2563000 1.214000 
1 1 1    6   22  -13 o   5.1130   0.4442   5.5620   0.6661   4.6630   0.5878 0.8988000 0.8883000 
1 1 1    6   22  -10 o   14.260   0.2084   13.790   0.2957   14.740   0.2939 -0.9541000 0.4169000 
1 1 1    6   22   -7 o   7.6620   0.2418   7.7170   0.4019   7.6080   0.2690 0.1094000 0.4836000 
1 1 1    6   22   -4 o   24.150   0.2725   24.290   0.3887   24.000   0.3820 0.2877000 0.5450000 
1 1 1    6   22   -1 o   8.8470   0.1525   8.7700   0.2127   8.9240   0.2187 -0.1531000 0.3051000 
1 1 1    6   22    2 o   11.590   0.1679   11.590   0.2322   11.600   0.2425 -0.1404000E-01 0.3357000 
1 1 1    6   22    5 o   23.960   0.2734   23.990   0.3843   23.920   0.3889 0.6768000E-01 0.5468000 
1 1 1    6   22    8 o   6.8810   0.2151   6.9360   0.2894   6.8260   0.3183 0.1103000 0.4302000 
1 1 1    6   22   11 o   7.4730   0.2257   7.2000   0.3165   7.7470   0.3218 -0.5474000 0.4513000 
1 1 1    6   22   14 o   1.8850   0.5377   2.4510   0.8800   1.3190   0.6181 1.132000 1.075000 
1 1 1    6   22   17 o   1.9940   0.5802   1.6980   0.7961   2.2900   0.8444 -0.5920000 1.160000 
1 1 1    6   22   20 o   1.3650   0.4712   1.1210   0.5638   1.6080   0.7551 -0.4871000 0.9424000 
1 1 1    6   23  -20 f   1.3270   0.4558   1.5580   0.7235   1.0950   0.5548 0.4628000 0.9117000 
1 1 1    6   23  -17 o   4.4210   0.5273   5.3240   0.5778   3.5180   0.8822 1.806000 1.055000 
1 1 1    6   23  -14 o   8.2620   0.3167   8.4740   0.3656   8.0500   0.5173 0.4246000 0.6334000 
1 1 1    6   23  -11 o   17.530   0.2579   17.350   0.4010   17.710   0.3244 -0.3541000 0.5158000 
1 1 1    6   23   -8 o   6.8700   0.2184   6.5610   0.3288   7.1800   0.2875 -0.6188000 0.4368000 
1 1 1    6   23   -5 o   8.3620   0.1805   8.1960   0.2562   8.5270   0.2542 -0.3318000 0.3609000 
1 1 1    6   23   -2 o   12.880   0.1912   13.030   0.2906   12.740   0.2486 0.2887000 0.3825000 
1 1 1    6   23    1 o   5.2410   0.1653   5.0400   0.2219   5.4420   0.2451 -0.4023000 0.3307000 
1 1 1    6   23    4 o   16.620   0.3027   16.530   0.5257   16.710   0.3004 -0.1750000 0.6054000 
1 1 1    6   23    7 f   9.5890   0.1836   9.5090   0.2520   9.6690   0.2670 -0.1599000 0.3672000 
1 1 1    6   23   10 o   11.910   0.3014   11.890   0.2801   11.940   0.5338 -0.5005000E-01 0.6028000 
1 1 1    6   23   13 o   3.7520   0.5565   4.1860   0.9239   3.3180   0.6205 0.8677000 1.113000 
1 1 1    6   23   16 o   2.8800   0.6823   3.3540   1.0110   2.4060   0.9163 0.9477000 1.365000 
1 1 1    6   23   19 o   1.6110   0.5178   1.3550   0.6599   1.8660   0.7982 -0.5115000 1.036000 
1 1 1    6   24  -18 o   2.6540   0.6475   2.7070   0.9086   2.6020   0.9229 0.1053000 1.295000 
1 1 1    6   24  -15 o   2.4290   0.6386   2.5070   0.8456   2.3520   0.9571 0.1542000 1.277000 
1 1 1    6   24  -12 o   2.6230   0.5568   2.9830   0.7288   2.2620   0.8420 0.7209000 1.114000 
1 1 1    6   24   -9 f   6.4910   0.2535   6.3420   0.3808   6.6400   0.3347 -0.2974000 0.5070000 
1 1 1    6   24   -6 o   12.260   0.1869   12.160   0.2674   12.360   0.2612 -0.2063000 0.3738000 
1 1 1    6   24   -3 o   5.9310   0.1660   6.1370   0.2313   5.7260   0.2381 0.4115000 0.3319000 
1 1 1    6   24    0 o   6.0120   0.1621   5.9530   0.2237   6.0710   0.2347 -0.1177000 0.3242000 
1 1 1    6   24    3 o   5.7630   0.1901   5.9140   0.2331   5.6120   0.3003 0.3019000 0.3802000 
1 1 1    6   24    6 o   17.750   0.2472   17.480   0.3106   18.020   0.3847 -0.5359000 0.4944000 
1 1 1    6   24    9 o   10.420   0.2138   10.310   0.3152   10.520   0.2890 -0.2089000 0.4276000 
1 1 1    6   24   12 o   5.0290   0.5702   8.1890   0.8686   1.8680   0.7387 6.321000 1.140000 
1 1 1    6   24   15 o   5.4050   0.4005   5.6350   0.6211   5.1740   0.5058 0.4615000 0.8010000 
1 1 1    6   24   18 o   2.2170   0.5976   2.0290   0.8473   2.4050   0.8431 -0.3765000 1.195000 
1 1 1    6   25  -19 o   1.4860   0.5079   1.3300   0.6639   1.6430   0.7689 -0.3126000 1.016000 
1 1 1    6   25  -16 o   2.4790   0.5866   3.0460   0.8093   1.9120   0.8495 1.134000 1.173000 
1 1 1    6   25  -13 o   6.0850   0.4436   5.9050   0.6218   6.2640   0.6328 -0.3596000 0.8872000 
1 1 1    6   25  -10 o   5.5220   0.2895   5.1990   0.4382   5.8460   0.3785 -0.6473000 0.5791000 
1 1 1    6   25   -7 o   10.510   0.2378   10.490   0.3986   10.530   0.2594 -0.4498000E-01 0.4756000 
1 1 1    6   25   -4 o   2.9850   0.2988   2.4480   0.5080   3.5220   0.3146 -1.075000 0.5975000 
1 1 1    6   25   -1 o   4.8770   0.1822   5.0980   0.2484   4.6550   0.2666 0.4433000 0.3644000 
1 1 1    6   25    2 o   7.1250   0.2193   7.1250   0.2193  ?   ?       ?      ? 
1 1 1    6   25    5 o   12.510   0.2012   12.430   0.2946   12.580   0.2741 -0.1504000 0.4024000 
1 1 1    6   25    8 o   12.520   0.2026   12.620   0.2809   12.430   0.2921 0.1888000 0.4053000 
1 1 1    6   25   11 o   5.7230   0.6401   4.5900   1.2280   6.8560   0.3628 -2.266000 1.280000 
1 1 1    6   25   14 o   1.8670   0.5564   1.8390   0.8198   1.8950   0.7526 -0.5644000E-01 1.113000 
1 1 1    6   25   17 o   3.9830   0.5378   3.9570   0.8332   4.0090   0.6801 -0.5177000E-01 1.076000 
1 1 1    6   26  -17 o   1.8890   0.5796   1.6260   0.7392   2.1510   0.8930 -0.5250000 1.159000 
1 1 1    6   26  -14 o   3.1990   0.5648   4.2980   0.6542   2.0990   0.9210 2.200000 1.130000 
1 1 1    6   26  -11 o   3.1680   0.4645   4.6430   0.5475   1.6920   0.7506 2.951000 0.9291000 
1 1 1    6   26   -8 o   9.7390   0.3645   9.6940   0.6018   9.7850   0.4115 -0.9147000E-01 0.7290000 
1 1 1    6   26   -5 o   6.0770   0.1960   5.9380   0.2871   6.2160   0.2669 -0.2780000 0.3920000 
1 1 1    6   26   -2 o   8.0890   0.1683   8.3910   0.2334   7.7870   0.2424 0.6036000 0.3365000 
1 1 1    6   26    1 o   15.020   0.2138   15.020   0.3179   15.020   0.2860 -0.6628000E-03 0.4276000 
1 1 1    6   26    4 o   8.6590   0.2766   8.4430   0.3827   8.8740   0.3994 -0.4301000 0.5532000 
1 1 1    6   26    7 o   11.070   0.1994   11.170   0.2756   10.960   0.2882 0.2145000 0.3988000 
1 1 1    6   26   10 o   10.400   0.4179   10.120   0.7111   10.680   0.4390 -0.5636000 0.8357000 
1 1 1    6   26   13 o   7.2470   0.3512   7.4370   0.5843   7.0560   0.3899 0.3810000 0.7024000 
1 1 1    6   26   16 o   4.5290   0.5591   5.1460   0.6546   3.9110   0.9065 1.235000 1.118000 
1 1 1    6   27  -15 o   2.3510   0.6165   2.1010   0.8103   2.6000   0.9294 -0.4991000 1.233000 
1 1 1    6   27  -12 o   4.8180   0.6351  ?   ?    4.8180   0.6351      ?      ? 
1 1 1    6   27   -9 o   6.2550   0.3246   6.2740   0.4089   6.2360   0.5043 0.3883000E-01 0.6493000 
1 1 1    6   27   -6 o   9.8180   0.2162   9.5370   0.3198   10.100   0.2910 -0.5622000 0.4324000 
1 1 1    6   27   -3 o   14.440   0.1975   14.470   0.2832   14.410   0.2753 0.5946000E-01 0.3950000 
1 1 1    6   27    0 o   6.7430   0.2376   6.7330   0.2212   6.7530   0.4205 -0.2000000E-01 0.4751000 
1 1 1    6   27    3 o   5.5190   0.2991   5.5990   0.5133   5.4380   0.3071 0.1616000 0.5981000 
1 1 1    6   27    6 o   10.980   0.2005   10.910   0.2692   11.040   0.2971 -0.1298000 0.4009000 
1 1 1    6   27    9 o   7.4710   0.4486   7.4270   0.8244   7.5140   0.3539 -0.8707000E-01 0.8972000 
1 1 1    6   27   12 o   7.8110   0.3213   8.2090   0.5172   7.4140   0.3814 0.7949000 0.6426000 
1 1 1    6   27   15 o   4.4110   0.4997   5.0690   0.7290   3.7530   0.6836 1.316000 0.9994000 
1 1 1    6   28  -16 o   1.5970   0.5452   1.3510   0.6450   1.8430   0.8791 -0.4916000 1.090000 
1 1 1    6   28  -13 o   5.8240   0.4273   5.9940   0.4763   5.6540   0.7096 0.3394000 0.8546000 
1 1 1    6   28  -10 o   3.2560   0.5901   3.1050   0.8916   3.4080   0.7732 -0.3034000 1.180000 
1 1 1    6   28   -7 o   9.1760   0.2639   9.2350   0.3029   9.1180   0.4322 0.1169000 0.5278000 
1 1 1    6   28   -4 o   14.110   0.2141   14.230   0.2870   13.980   0.3178 0.2443000 0.4282000 
1 1 1    6   28   -1 o   7.2510   0.1756   6.8040   0.2334   7.6980   0.2624 -0.8933000 0.3512000 
1 1 1    6   28    2 o   3.4590   0.2959   3.9150   0.3400   3.0030   0.4843 0.9121000 0.5917000 
1 1 1    6   28    5 o   9.4310   0.2004   9.4140   0.2710   9.4480   0.2953 -0.3492000E-01 0.4008000 
1 1 1    6   28    8 o   8.3290   0.4598   7.6170   0.8570   9.0410   0.3336 -1.424000 0.9196000 
1 1 1    6   28   11 o   9.9940   0.3488   10.030   0.4864   9.9610   0.5001 0.6635000E-01 0.6977000 
1 1 1    6   28   14 o   1.6890   0.5561   1.9980   0.8783   1.3800   0.6822 0.6176000 1.112000 
1 1 1    6   28   17 o   1.1540   0.5904   1.1540   0.5904  ?   ?       ?      ? 
1 1 1    6   29  -14 o   2.0910   0.6380   2.1110   0.9052   2.0720   0.8994 0.3908000E-01 1.276000 
1 1 1    6   29  -11 o   2.5130   0.6722   2.7170   0.9847   2.3080   0.9152 0.4096000 1.344000 
1 1 1    6   29   -8 o   6.3760   0.2897   6.9780   0.3669   5.7750   0.4484 1.204000 0.5794000 
1 1 1    6   29   -5 o   8.6450   0.1914   8.5300   0.2776   8.7600   0.2637 -0.2304000 0.3829000 
1 1 1    6   29   -2 o   10.400   0.3263   11.090   0.2524   9.7030   0.6017 1.392000 0.6525000 
1 1 1    6   29    1 o   12.460   0.2042   12.540   0.2647   12.380   0.3110 0.1617000 0.4084000 
1 1 1    6   29    4 o   8.5690   0.3851   8.4690   0.2637   8.6680   0.7236 -0.1992000 0.7701000 
1 1 1    6   29    7 o   7.0420   0.3207   7.1080   0.5234   6.9770   0.3706 0.1317000 0.6413000 
1 1 1    6   29   10 o   5.4330   0.4193   5.8340   0.6037   5.0320   0.5822 0.8022000 0.8387000 
1 1 1    6   29   13 o   1.4420   0.4842   1.5840   0.7464   1.3000   0.6171 0.2835000 0.9685000 
1 1 1    6   29   16 o   1.3720   0.4791   1.1980   0.6010   1.5450   0.7462 -0.3476000 0.9581000 
1 1 1    6   30  -15 o   1.3860   0.4520   1.5500   0.6641   1.2220   0.6134 0.3286000 0.9040000 
1 1 1    6   30  -12 o   2.7400   0.6125   2.5320   0.7797   2.9480   0.9449 -0.4158000 1.225000 
1 1 1    6   30   -9 o   3.0120   0.4826   4.1750   0.5910   1.8480   0.7631 2.327000 0.9652000 
1 1 1    6   30   -6 o   5.0320   0.3029   5.4410   0.3543   4.6240   0.4914 0.8176000 0.6058000 
1 1 1    6   30   -3 o   2.6180   0.5328   2.6110   0.5198   2.6240   0.9302 -0.1281000E-01 1.066000 
1 1 1    6   30    0 o   6.4940   0.2931   6.3920   0.2393   6.5950   0.5351 -0.2027000 0.5862000 
1 1 1    6   30    3 o   2.6850   0.3870   2.3770   0.6384   2.9940   0.4375 -0.6168000 0.7739000 
1 1 1    6   30    6 o   14.370   0.2535   14.420   0.4356   14.320   0.2596 0.1009000 0.5071000 
1 1 1    6   30    9 o   5.0110   0.4142   5.1610   0.7016   4.8600   0.4403 0.3005000 0.8283000 
1 1 1    6   30   12 o   3.3980   0.5710   3.0370   0.9652   3.7580   0.6105 -0.7201000 1.142000 
1 1 1    6   30   15 o   1.2230   0.4197   1.0380   0.5299   1.4080   0.6509 -0.3700000 0.8393000 
1 1 1    6   31  -13 o   2.2370   0.5567   2.8470   0.7728   1.6270   0.8016 1.220000 1.113000 
1 1 1    6   31  -10 o   2.3780   0.6537   2.5890   0.9458   2.1670   0.9025 0.4222000 1.307000 
1 1 1    6   31   -7 o   3.0360   0.9354  ?   ?    3.0360   0.9354      ?      ? 
1 1 1    6   31   -4 f   4.6150   0.2347   4.6250   0.3057   4.6060   0.3564 0.1928000E-01 0.4695000 
1 1 1    6   31   -1 o   12.690   0.2519   12.690   0.2676   12.680   0.4269 0.1845000E-01 0.5038000 
1 1 1    6   31    2 o   6.6180   0.3070   6.0950   0.5729   7.1410   0.2207 -1.046000 0.6139000 
1 1 1    6   31    5 o   5.8730   0.3472   5.9180   0.6219   5.8270   0.3090 0.9098000E-01 0.6944000 
1 1 1    6   31    8 o   6.1630   0.4118   6.5670   0.7495   5.7590   0.3417 0.8087000 0.8237000 
1 1 1    6   31   11 o   5.7060   0.3812   5.2810   0.6641   6.1320   0.3745 -0.8516000 0.7624000 
1 1 1    6   31   14 o   1.3110   0.4587   1.1730   0.6038   1.4500   0.6907 -0.2771000 0.9174000 
1 1 1    6   32  -11 o   3.2200   0.5542   3.0240   0.6212   3.4150   0.9181 -0.3910000 1.108000 
1 1 1    6   32   -8 o   2.4230   0.6020   1.5500   0.7280   3.2960   0.9589 -1.746000 1.204000 
1 1 1    6   32   -5 o   1.7910   0.5135   1.7790   0.6238   1.8030   0.8159 -0.2471000E-01 1.027000 
1 1 1    6   32   -2 o   5.1980   0.4792   5.3260   0.6591   5.0700   0.6958 0.2562000 0.9584000 
1 1 1    6   32    1 o   10.820   0.2487   10.500   0.4513   11.150   0.2092 -0.6508000 0.4974000 
1 1 1    6   32    4 o   2.1050   0.5521   1.9360   0.8354   2.2750   0.7222 -0.3392000 1.104000 
1 1 1    6   32    7 o   3.3780   0.5699   2.8410   1.0400   3.9140   0.4657 -1.073000 1.140000 
1 1 1    6   32   10 o   2.3700   0.6174   2.4990   0.9376   2.2410   0.8035 0.2574000 1.235000 
1 1 1    6   33   -9 o   1.6730   0.5017   1.7020   0.6463   1.6440   0.7676 0.5772000E-01 1.003000 
1 1 1    6   33   -6 o   1.4380   0.4643   1.1980   0.5077   1.6770   0.7775 -0.4791000 0.9286000 
1 1 1    6   33   -3 o   3.9420   0.7447   4.4800   0.9240   3.4050   1.1680 1.075000 1.489000 
1 1 1    6   33    0 o   6.2930   0.4840   5.6460   0.7941   6.9400   0.5536 -1.294000 0.9680000 
1 1 1    6   33    3 f   5.5750   0.4525   4.9530   0.8757   6.1970   0.2280 -1.244000 0.9049000 
1 1 1    6   33    6 o   2.3970   0.5573   2.6680   0.9026   2.1260   0.6540 0.5420000 1.115000 
1 1 1    6   33    9 o   3.7550   0.5098   3.3680   0.9154   4.1410   0.4491 -0.7731000 1.020000 
1 1 1    6   34   -7 o   1.5040   0.4656   1.3670   0.5496   1.6410   0.7518 -0.2744000 0.9313000 
1 1 1    6   34   -4 o   2.4170   0.4566   2.8460   0.3036   1.9880   0.8613 0.8587000 0.9132000 
1 1 1    6   34   -1 o   2.0410   0.6106   2.1370   0.8303   1.9450   0.8955 0.1920000 1.221000 
1 1 1    6   34    2 o   1.8350   0.4805   1.9050   0.8015   1.7650   0.5302 0.1402000 0.9609000 
1 1 1    6   34    5 o   4.6270   0.3993   4.4280   0.7331   4.8260   0.3165 -0.3983000 0.7985000 
1 1 1    6   34    8 o   4.1370   0.4274   4.3290   0.7358   3.9450   0.4352 0.3843000 0.8548000 
1 1 1    6   35   -8 o   1.0260   0.3741   1.0360   0.5323   1.0170   0.5259 0.1848000E-01 0.7483000 
1 1 1    6   35   -5 o   3.9730   0.4644   4.6170   0.2670   3.3290   0.8895 1.288000 0.9287000 
1 1 1    6   35   -2 o   2.1220   0.5790   2.3110   0.8187   1.9330   0.8190 0.3788000 1.158000 
1 1 1    6   35    1 o   6.9630   0.3530   7.1140   0.4862   6.8130   0.5119 0.3002000 0.7060000 
1 1 1    6   35    4 o   1.7370   0.4487   1.4470   0.6859   2.0280   0.5787 -0.5811000 0.8974000 
1 1 1    6   35    7 o   1.8970   0.4692   1.5160   0.7077   2.2780   0.6162 -0.7628000 0.9384000 
1 1 1    6   36   -3 o   3.7520   0.5648   4.4640   0.6460   3.0400   0.9266 1.424000 1.130000 
1 1 1    6   36    0 o   1.3910   0.4600   1.4750   0.6713   1.3060   0.6291 0.1681000 0.9200000 
1 1 1    6   36    3 o   2.9090   0.4588   2.7590   0.8562   3.0590   0.3302 -0.3005000 0.9177000 
1 1 1    7    1  -27 o   1.0730   0.3961   1.0890   0.5681   1.0580   0.5520 0.3097000E-01 0.7921000 
1 1 1    7    1  -24 f   3.0300   0.8178   3.0580   0.7657   3.0030   1.4450 0.5434000E-01 1.636000 
1 1 1    7    1  -21 o   4.3570   0.4275   4.6820   0.4070   4.0310   0.7519 0.6517000 0.8550000 
1 1 1    7    1  -18 o   1.5060   0.4630   1.3320   0.5904   1.6800   0.7133 -0.3481000 0.9260000 
1 1 1    7    1  -15 o   18.870   0.2363   19.050   0.2788   18.680   0.3817 0.3762000 0.4727000 
1 1 1    7    1  -12 o   8.2970   0.1851   8.2420   0.2733   8.3510   0.2496 -0.1090000 0.3702000 
1 1 1    7    1   -9 o   22.200   0.2430   21.980   0.3406   22.420   0.3466 -0.4374000 0.4859000 
1 1 1    7    1   -6 o   36.340   0.4239   36.150   0.6546   36.530   0.5387 -0.3826000 0.8478000 
1 1 1    7    1   -3 o   28.370   0.4183  ?   ?    28.370   0.4183      ?      ? 
1 1 1    7    1    0 o   25.500   0.2994   25.580   0.4667   25.410   0.3752 0.1668000 0.5988000 
1 1 1    7    1    3 o   36.990   0.4275   36.880   0.6601   37.090   0.5435 -0.2059000 0.8551000 
1 1 1    7    1    6 o   49.930   0.5807   50.630   0.9099   49.230   0.7217 1.398000 1.161000 
1 1 1    7    1    9 o   1.5380   0.4924  ?   ?    1.5380   0.4924      ?      ? 
1 1 1    7    1   12 o   6.1110   0.1903   6.1780   0.2631   6.0440   0.2749 0.1337000 0.3805000 
1 1 1    7    1   15 f   18.380   0.2449   18.230   0.3766   18.530   0.3130 -0.3001000 0.4897000 
1 1 1    7    1   18 o   7.9290   0.2599   7.6110   0.3790   8.2470   0.3557 -0.6359000 0.5198000 
1 1 1    7    1   21 o   4.7700   0.4088   4.5610   0.6934   4.9790   0.4333 -0.4179000 0.8176000 
1 1 1    7    1   24 o   2.0910   0.6528   2.0610   1.0260   2.1210   0.8072 -0.6038000E-01 1.306000 
1 1 1    7    1   27 o   1.1090   0.4089   1.0900   0.5681   1.1280   0.5882 -0.3842000E-01 0.8178000 
1 1 1    7    2  -25 o   4.5470   0.5956   4.9770   0.5226   4.1160   1.0700 0.8603000 1.191000 
1 1 1    7    2  -22 o   2.2610   0.5996   2.0620   0.7395   2.4600   0.9442 -0.3982000 1.199000 
1 1 1    7    2  -19 o   14.600   0.2383   14.890   0.2639   14.310   0.3968 0.5766000 0.4766000 
1 1 1    7    2  -16 o   13.800   0.2193   13.710   0.2732   13.880   0.3431 -0.1612000 0.4386000 
1 1 1    7    2  -13 o   15.180   0.1946   14.980   0.2688   15.390   0.2815 -0.4122000 0.3892000 
1 1 1    7    2  -10 o   14.460   0.1792   14.270   0.2500   14.660   0.2568 -0.3892000 0.3584000 
1 1 1    7    2   -7 o   18.670   0.2071   18.810   0.2962   18.530   0.2897 0.2778000 0.4143000 
1 1 1    7    2   -4 o   24.140   0.4467   24.140   0.4467  ?   ?       ?      ? 
1 1 1    7    2   -1 o   15.950   0.2177   15.960   0.3076   15.930   0.3080 0.3153000E-01 0.4353000 
1 1 1    7    2    2 o   13.650   0.1821   13.560   0.2556   13.730   0.2594 -0.1716000 0.3641000 
1 1 1    7    2    5 o   39.750   0.4114   39.830   0.5827   39.670   0.5810 0.1580000 0.8228000 
1 1 1    7    2    8 o   18.240   0.2043   18.000   0.2854   18.480   0.2924 -0.4742000 0.4086000 
1 1 1    7    2   11 o   1.7420   0.3767   1.3820   0.5881   2.1020   0.4708 -0.7206000 0.7533000 
1 1 1    7    2   14 o   10.900   0.1859   10.980   0.2869   10.830   0.2363 0.1509000 0.3717000 
1 1 1    7    2   17 o   12.900   0.2849   12.700   0.3301   13.100   0.4645 -0.4034000 0.5698000 
1 1 1    7    2   20 o   12.250   0.2996  ?   ?    12.250   0.2996      ?      ? 
1 1 1    7    2   23 o   3.9200   0.5852   2.2400   1.0530   5.6010   0.5113 -3.361000 1.170000 
1 1 1    7    2   26 o   1.3440   0.4906   1.5450   0.8002   1.1430   0.5677 0.4024000 0.9811000 
1 1 1    7    3  -26 o   1.4220   0.5026   1.1900   0.5830   1.6530   0.8190 -0.4635000 1.005000 
1 1 1    7    3  -23 o   4.4310   0.7182   6.1320   0.5476   2.7290   1.3280 3.403000 1.436000 
1 1 1    7    3  -20 o   8.0350   0.4279   10.010   0.3103   6.0650   0.7975 3.941000 0.8558000 
1 1 1    7    3  -17 o   6.7620   0.3794   7.2430   0.2874   6.2800   0.7022 0.9628000 0.7587000 
1 1 1    7    3  -14 o   4.1650   0.2268   4.2130   0.3067   4.1160   0.3341 0.9706000E-01 0.4536000 
1 1 1    7    3  -11 o   9.7780   0.2268   9.2880   0.2162   10.270   0.3987 -0.9810000 0.4535000 
1 1 1    7    3   -8 o   20.560   0.2782   19.400   0.3765   21.710   0.4096 -2.314000 0.5563000 
1 1 1    7    3   -5 o   28.240   0.5154   28.240   0.5154  ?   ?       ?      ? 
1 1 1    7    3   -2 o   10.710   0.2346   10.710   0.2346  ?   ?       ?      ? 
1 1 1    7    3    1 o   20.810   0.2503   20.910   0.3157   20.700   0.3884 0.2104000 0.5006000 
1 1 1    7    3    4 o   14.550   0.1852   14.500   0.2322   14.610   0.2885 -0.1175000 0.3703000 
1 1 1    7    3    7 o   25.320   0.2706   25.540   0.3854   25.110   0.3799 0.4296000 0.5411000 
1 1 1    7    3   10 o   15.520   0.2043   15.430   0.3119   15.620   0.2640 -0.1845000 0.4087000 
1 1 1    7    3   13 f   8.6870   0.1783   8.3100   0.2724   9.0650   0.2300 -0.7544000 0.3566000 
1 1 1    7    3   16 o   5.4710   0.2598   5.9290   0.3350   5.0130   0.3973 0.9156000 0.5197000 
1 1 1    7    3   19 o   8.3170   0.2269   8.5230   0.3504   8.1110   0.2885 0.4112000 0.4539000 
1 1 1    7    3   22 o   2.2180   0.6334   2.1840   1.0080   2.2510   0.7670 -0.6745000E-01 1.267000 
1 1 1    7    3   25 o   1.6810   0.5708   1.8000   0.8962   1.5630   0.7071 0.2372000 1.142000 
1 1 1    7    4  -24 o   2.5940   0.6302   3.0270   0.7815   2.1610   0.9889 0.8656000 1.260000 
1 1 1    7    4  -21 o   3.2800   0.6020   3.5520   0.7940   3.0070   0.9051 0.5448000 1.204000 
1 1 1    7    4  -18 o   12.520   0.2608   13.200   0.3593   11.840   0.3781 1.354000 0.5216000 
1 1 1    7    4  -15 o   6.3200   0.1950   6.6330   0.2648   6.0070   0.2862 0.6263000 0.3899000 
1 1 1    7    4  -12 o   5.3800   0.1848   5.4600   0.2892   5.3000   0.2302 0.1597000 0.3696000 
1 1 1    7    4   -9 o   10.660   0.1662   10.830   0.2167   10.490   0.2519 0.3352000 0.3323000 
1 1 1    7    4   -6 o   30.950   0.3258   31.160   0.4645   30.730   0.4569 0.4350000 0.6515000 
1 1 1    7    4   -3 o   22.890   0.3010   22.960   0.4271   22.820   0.4243 0.1452000 0.6021000 
1 1 1    7    4    3 o   46.750   0.4836   45.600   0.6661   47.890   0.7012 -2.283000 0.9671000 
1 1 1    7    4    6 o   20.930   0.2567   21.140   0.4022   20.710   0.3191 0.4257000 0.5134000 
1 1 1    7    4    9 o   12.680   0.1843   12.520   0.2256   12.840   0.2914 -0.3194000 0.3685000 
1 1 1    7    4   12 o   8.1170   0.1950   7.9560   0.2625   8.2780   0.2883 -0.3214000 0.3899000 
1 1 1    7    4   15 o   6.2990   0.1790   6.1960   0.2562   6.4020   0.2501 -0.2067000 0.3581000 
1 1 1    7    4   18 o   12.250   0.2437   12.210   0.3406   12.280   0.3487 -0.7535000E-01 0.4874000 
1 1 1    7    4   21 o   4.0450   0.4321   3.8240   0.7030   4.2660   0.5028 -0.4415000 0.8642000 
1 1 1    7    4   24 o   1.9980   0.6325   2.0720   0.9899   1.9240   0.7878 0.1480000 1.265000 
1 1 1    7    5  -25 o   1.6090   0.5345   1.7420   0.7772   1.4750   0.7339 0.2671000 1.069000 
1 1 1    7    5  -22 o   2.7230   0.6650   3.0470   0.9420   2.3990   0.9388 0.6483000 1.330000 
1 1 1    7    5  -19 o   2.9480   0.4904   3.5220   0.5512   2.3740   0.8112 1.148000 0.9807000 
1 1 1    7    5  -16 o   2.9550   0.4615   3.1430   0.6202   2.7670   0.6835 0.3760000 0.9229000 
1 1 1    7    5  -13 o   8.9950   0.1816   9.1480   0.2846   8.8430   0.2257 0.3050000 0.3632000 
1 1 1    7    5  -10 o   2.9860   0.2705   2.8120   0.4200   3.1600   0.3411 -0.3485000 0.5410000 
1 1 1    7    5   -7 o   39.030   0.4087   39.170   0.5806   38.890   0.5754 0.2791000 0.8174000 
1 1 1    7    5   -4 o   47.060   0.4873   47.210   0.6914   46.920   0.6869 0.2875000 0.9746000 
1 1 1    7    5   -1 o   45.210   0.5746   45.470   0.8176   44.940   0.8077 0.5300000 1.149000 
1 1 1    7    5    2 o   38.160   0.3958   37.890   0.5556   38.420   0.5639 -0.5356000 0.7916000 
1 1 1    7    5    5 o   30.550   0.3607   30.350   0.4500   30.750   0.5638 -0.3971000 0.7214000 
1 1 1    7    5    8 o   14.910   0.2011   14.740   0.3105   15.080   0.2557 -0.3355000 0.4023000 
1 1 1    7    5   11 o   19.570   0.2517   19.520   0.3897   19.620   0.3188 -0.9758000E-01 0.5035000 
1 1 1    7    5   14 o   10.890   0.1679   10.800   0.2344   10.980   0.2404 -0.1771000 0.3358000 
1 1 1    7    5   17 o   7.0260   0.2176   7.0620   0.3305   6.9890   0.2831 0.7319000E-01 0.4352000 
1 1 1    7    5   20 o   5.1390   0.3300   4.6560   0.5349   5.6220   0.3866 -0.9667000 0.6600000 
1 1 1    7    5   23 o   2.5050   0.6787   2.6980   1.0840   2.3120   0.8167 0.3858000 1.357000 
1 1 1    7    5   26 o   2.0290   0.5861   1.4550   0.7464   2.6030   0.9039 -1.148000 1.172000 
1 1 1    7    6  -26 o   1.7980   0.5727   2.0570   0.8537   1.5380   0.7636 0.5183000 1.145000 
1 1 1    7    6  -23 o   4.7750   0.5587   5.1510   0.6499   4.4000   0.9090 0.7504000 1.117000 
1 1 1    7    6  -20 o   2.6460   0.5617   2.7870   0.7443   2.5050   0.8416 0.2822000 1.123000 
1 1 1    7    6  -17 o   12.210   0.3452   12.210   0.3452  ?   ?       ?      ? 
1 1 1    7    6  -14 o   10.610   0.1723   10.830   0.2490   10.390   0.2383 0.4453000 0.3446000 
1 1 1    7    6  -11 o   5.4310   0.1904   5.4270   0.3096   5.4360   0.2217 -0.9641000E-02 0.3808000 
1 1 1    7    6   -8 o   23.800   0.2907   23.880   0.3705   23.710   0.4481 0.1721000 0.5815000 
1 1 1    7    6   -5 o   29.500   0.4402  ?   ?    29.500   0.4402      ?      ? 
1 1 1    7    6   -2 o   21.520   0.2323   21.520   0.3288   21.520   0.3283 0.2298000E-02 0.4646000 
1 1 1    7    6    4 o   31.320   0.4775   31.980   0.8392   30.650   0.4558 1.332000 0.9550000 
1 1 1    7    6    7 o   8.8630   0.1362   8.9060   0.1918   8.8200   0.1933 0.8643000E-01 0.2723000 
1 1 1    7    6   10 o   15.370   0.1876   15.300   0.2620   15.440   0.2687 -0.1355000 0.3753000 
1 1 1    7    6   13 o   12.830   0.1766   12.740   0.2466   12.910   0.2528 -0.1656000 0.3532000 
1 1 1    7    6   16 o   5.7330   0.2225   5.8460   0.3264   5.6210   0.3025 0.2246000 0.4450000 
1 1 1    7    6   19 o   8.5240   0.2024   8.4630   0.2812   8.5860   0.2912 -0.1221000 0.4048000 
1 1 1    7    6   22 o   1.7230   0.7274  ?   ?    1.7230   0.7274      ?      ? 
1 1 1    7    6   25 f   2.5520   0.5778   1.6560   0.8317   3.4480   0.8022 -1.792000 1.156000 
1 1 1    7    7  -24 o   3.0230   0.6272   3.7020   0.7682   2.3430   0.9917 1.359000 1.254000 
1 1 1    7    7  -21 o   2.9220   0.6315   2.9860   0.8723   2.8580   0.9134 0.1279000 1.263000 
1 1 1    7    7  -18 o   6.6830   0.4169   8.4870   0.3775   4.8780   0.7434 3.609000 0.8337000 
1 1 1    7    7  -15 o   14.440   0.1965   14.390   0.2825   14.480   0.2732 -0.9431000E-01 0.3930000 
1 1 1    7    7  -12 o   10.730   0.1870   10.620   0.2977   10.840   0.2266 -0.2156000 0.3741000 
1 1 1    7    7   -9 o   24.660   0.3026   24.750   0.3860   24.580   0.4661 0.1748000 0.6052000 
1 1 1    7    7   -6 o   9.3600   0.1432   9.3500   0.2070   9.3710   0.1979 -0.2080000E-01 0.2864000 
1 1 1    7    7   -3 o   1.4980   0.3409   1.5350   0.4832   1.4610   0.4811 0.7319000E-01 0.6818000 
1 1 1    7    7    0 o   31.990   0.5827   31.990   0.5827  ?   ?       ?      ? 
1 1 1    7    7    3 o   13.840   0.2881  ?   ?    13.840   0.2881      ?      ? 
1 1 1    7    7    6 o   15.600   0.2051   15.410   0.3163   15.780   0.2611 -0.3662000 0.4102000 
1 1 1    7    7    9 f   10.890   0.1667   10.830   0.2148   10.950   0.2551 -0.1143000 0.3335000 
1 1 1    7    7   12 o   5.4290   0.2529  ?   ?    5.4290   0.2529      ?      ? 
1 1 1    7    7   15 o   15.060   0.1985   15.050   0.2771   15.070   0.2842 -0.2234000E-01 0.3970000 
1 1 1    7    7   18 o   2.3720   0.4945   2.8120   0.7088   1.9310   0.6897 0.8814000 0.9890000 
1 1 1    7    7   21 o   7.9160   0.2764   7.5910   0.4259   8.2410   0.3524 -0.6503000 0.5528000 
1 1 1    7    7   24 o   1.9770   0.5695   1.5080   0.7498   2.4470   0.8574 -0.9395000 1.139000 
1 1 1    7    8  -25 o   1.2130   0.4306   1.2020   0.5947   1.2250   0.6229 -0.2222000E-01 0.8611000 
1 1 1    7    8  -22 o   2.2150   0.7164   2.0190   0.8078   2.4120   1.1830 -0.3935000 1.433000 
1 1 1    7    8  -19 o   2.3540   0.5439   2.0420   0.7462   2.6650   0.7915 -0.6231000 1.088000 
1 1 1    7    8  -16 o   9.2080   0.1956   9.1490   0.2773   9.2670   0.2760 -0.1177000 0.3913000 
1 1 1    7    8  -13 o   3.5660   0.2557   3.5090   0.3965   3.6220   0.3230 -0.1131000 0.5114000 
1 1 1    7    8  -10 o   6.5110   0.1731   6.5920   0.2287   6.4290   0.2598 0.1629000 0.3462000 
1 1 1    7    8   -7 f   23.100   0.2834   22.990   0.4390   23.200   0.3587 -0.2132000 0.5669000 
1 1 1    7    8   -4 o   14.160   0.2095   13.680   0.2902   14.640   0.3023 -0.9619000 0.4190000 
1 1 1    7    8   -1 o   28.560   0.3017   28.420   0.4249   28.690   0.4283 -0.2691000 0.6033000 
1 1 1    7    8    2 o   18.300   0.2485   16.920   0.3350   19.670   0.3671 -2.747000 0.4970000 
1 1 1    7    8    5 o   10.110   0.2523  ?   ?    10.110   0.2523      ?      ? 
1 1 1    7    8    8 o   8.6860   0.1533   9.0080   0.2284   8.3640   0.2044 0.6442000 0.3065000 
1 1 1    7    8   11 o   12.870   0.3022   13.860   0.3142   11.890   0.5163 1.964000 0.6044000 
1 1 1    7    8   14 o   4.4620   0.2645   4.4890   0.3020   4.4350   0.4342 0.5345000E-01 0.5289000 
1 1 1    7    8   17 o   1.7340   0.4655   1.9960   0.7013   1.4720   0.6123 0.5241000 0.9310000 
1 1 1    7    8   20 o   7.6280   0.2387   7.4080   0.3450   7.8490   0.3300 -0.4403000 0.4774000 
1 1 1    7    8   23 o   4.2190   0.6686   3.4590   1.1070   4.9800   0.7501 -1.521000 1.337000 
1 1 1    7    8   26 f   1.1050   0.5751  ?   ?    1.1050   0.5751      ?      ? 
1 1 1    7    9  -23 f   2.1790   0.5606   2.8810   0.8643   1.4780   0.7142 1.404000 1.121000 
1 1 1    7    9  -20 f   4.5520   0.5302   6.7740   0.4095   2.3290   0.9780 4.444000 1.060000 
1 1 1    7    9  -17 o   3.7580   0.4299   4.1530   0.4912   3.3630   0.7057 0.7897000 0.8598000 
1 1 1    7    9  -14 o   4.9790   0.2385   4.6650   0.3311   5.2940   0.3433 -0.6289000 0.4769000 
1 1 1    7    9  -11 o   4.0000   0.2523   4.0160   0.4186   3.9830   0.2816 0.3299000E-01 0.5045000 
1 1 1    7    9   -8 o   17.180   0.2251   17.180   0.2897   17.180   0.3447 0.1156000E-02 0.4503000 
1 1 1    7    9   -5 o   18.830   0.2394   18.960   0.3040   18.710   0.3698 0.2548000 0.4787000 
1 1 1    7    9   -2 o   30.640   0.3637   30.100   0.4503   31.180   0.5713 -1.078000 0.7275000 
1 1 1    7    9    1 o   45.860   0.5324   47.060   0.6917   44.650   0.8095 2.412000 1.065000 
1 1 1    7    9    4 o   15.100   0.4817   15.100   0.4817  ?   ?       ?      ? 
1 1 1    7    9    7 o   6.2290   0.1477   6.0740   0.2109   6.3840   0.2067 -0.3101000 0.2953000 
1 1 1    7    9   10 o   13.580   0.1783   13.520   0.2488   13.650   0.2556 -0.1275000 0.3567000 
1 1 1    7    9   13 o   16.240   0.2053   16.120   0.2837   16.360   0.2968 -0.2411000 0.4106000 
1 1 1    7    9   16 o   6.9240   0.1991   6.6330   0.2772   7.2140   0.2860 -0.5813000 0.3983000 
1 1 1    7    9   19 o   11.840   0.2087   11.710   0.2932   11.970   0.2970 -0.2616000 0.4174000 
1 1 1    7    9   22 o   3.3910   0.5847   3.4660   0.8335   3.3170   0.8202 0.1496000 1.169000 
1 1 1    7    9   25 o   1.7060   0.5698   1.5740   0.7820   1.8370   0.8289 -0.2634000 1.140000 
1 1 1    7   10  -24 f   1.7780   0.5910   1.8730   0.8507   1.6840   0.8205 0.1890000 1.182000 
1 1 1    7   10  -21 o   2.8550   0.6319   3.5620   0.8716   2.1480   0.9151 1.415000 1.264000 
1 1 1    7   10  -18 f   9.4100   0.3338   9.6230   0.5583   9.1970   0.3661 0.4263000 0.6676000 
1 1 1    7   10  -15 o   7.8930   0.2214   7.8680   0.2926   7.9170   0.3324 -0.4889000E-01 0.4428000 
1 1 1    7   10  -12 o   8.0020   0.1959   8.2170   0.3195   7.7870   0.2267 0.4300000 0.3918000 
1 1 1    7   10   -9 o   4.8420   0.1822   4.6320   0.2739   5.0530   0.2403 -0.4209000 0.3644000 
1 1 1    7   10   -6 o   25.460   0.3121   25.810   0.4904   25.120   0.3861 0.6884000 0.6241000 
1 1 1    7   10   -3 o   21.780   0.2397   22.160   0.3445   21.400   0.3336 0.7655000 0.4795000 
1 1 1    7   10    0 o   12.570   0.1569   12.250   0.2162   12.890   0.2275 -0.6396000 0.3138000 
1 1 1    7   10    3 o   18.050   0.2300   17.840   0.3548   18.260   0.2928 -0.4235000 0.4600000 
1 1 1    7   10    6 o   21.630   0.2638   21.310   0.4005   21.950   0.3435 -0.6364000 0.5276000 
1 1 1    7   10    9 o   10.290   0.1589   10.400   0.2225   10.180   0.2270 0.2263000 0.3179000 
1 1 1    7   10   12 o   4.9600   0.2017   5.0850   0.2627   4.8350   0.3061 0.2496000 0.4033000 
1 1 1    7   10   15 o   2.6390   0.4009   2.7170   0.5091   2.5610   0.6195 0.1562000 0.8018000 
1 1 1    7   10   18 o   4.7480   0.3501   4.9820   0.4782   4.5150   0.5114 0.4662000 0.7001000 
1 1 1    7   10   21 o   4.7630   0.5401   3.9520   0.9700   5.5750   0.4752 -1.623000 1.080000 
1 1 1    7   10   24 o   2.0660   0.6009   2.0610   0.8795   2.0710   0.8190 -0.1047000E-01 1.202000 
1 1 1    7   11  -25 o   1.5520   0.5284   1.6560   0.7748   1.4490   0.7186 0.2074000 1.057000 
1 1 1    7   11  -22 o   1.9170   0.5981   1.9700   0.8562   1.8640   0.8354 0.1062000 1.196000 
1 1 1    7   11  -19 f   5.9110   0.3110   5.8910   0.4498   5.9300   0.4295 -0.3937000E-01 0.6219000 
1 1 1    7   11  -16 o   3.3590   0.4352   3.6410   0.6416   3.0760   0.5880 0.5648000 0.8703000 
1 1 1    7   11  -13 o   8.8310   0.1777   8.6620   0.2680   9.0000   0.2335 -0.3376000 0.3555000 
1 1 1    7   11  -10 o   8.1580   0.1817   8.1660   0.2858   8.1500   0.2244 0.1659000E-01 0.3634000 
1 1 1    7   11   -7 o   9.0960   0.1509   8.9580   0.2209   9.2340   0.2055 -0.2760000 0.3017000 
1 1 1    7   11   -4 o   10.850   0.1513   10.770   0.2154   10.930   0.2126 -0.1570000 0.3026000 
1 1 1    7   11   -1 o   29.070   0.3102   29.000   0.4374   29.130   0.4401 -0.1273000 0.6204000 
1 1 1    7   11    2 o   10.910   0.1454   10.950   0.2059   10.860   0.2054 0.8811000E-01 0.2908000 
1 1 1    7   11    5 o   11.640   0.1668   11.640   0.2494   11.640   0.2214 0.7482000E-02 0.3335000 
1 1 1    7   11    8 o   10.480   0.1593   10.520   0.2172   10.450   0.2332 0.7442000E-01 0.3187000 
1 1 1    7   11   11 o   12.520   0.2745   12.550   0.4865   12.490   0.2545 0.6004000E-01 0.5490000 
1 1 1    7   11   14 o   6.7510   0.2132   6.7060   0.2980   6.7960   0.3052 -0.9087000E-01 0.4265000 
1 1 1    7   11   17 o   7.9230   0.2620   7.7570   0.3622   8.0890   0.3788 -0.3319000 0.5241000 
1 1 1    7   11   20 o   7.1830   0.2991   7.1700   0.4514   7.1960   0.3923 -0.2599000E-01 0.5981000 
1 1 1    7   11   23 o   1.9810   0.6146   1.8430   0.8286   2.1180   0.9078 -0.2756000 1.229000 
1 1 1    7   12  -23 o   2.8900   0.7230   2.6710   0.8785   3.1100   1.1490 -0.4387000 1.446000 
1 1 1    7   12  -20 o   5.7600   0.4129   6.2570   0.5612   5.2630   0.6059 0.9942000 0.8258000 
1 1 1    7   12  -17 o   8.4090   0.2276   8.6620   0.3278   8.1570   0.3159 0.5048000 0.4553000 
1 1 1    7   12  -14 o   8.8650   0.2854   8.8650   0.2854  ?   ?       ?      ? 
1 1 1    7   12  -11 o   7.2510   0.1733   7.2970   0.2589   7.2050   0.2304 0.9168000E-01 0.3466000 
1 1 1    7   12   -8 o   8.9530   0.1598   9.1460   0.2360   8.7600   0.2156 0.3860000 0.3197000 
1 1 1    7   12   -5 o   28.310   0.4350   29.050   0.4446   27.580   0.7477 1.471000 0.8699000 
1 1 1    7   12   -2 o   26.950   0.2915   27.060   0.4147   26.840   0.4097 0.2263000 0.5830000 
1 1 1    7   12    1 o   17.020   0.2411   17.250   0.3441   16.780   0.3377 0.4699000 0.4821000 
1 1 1    7   12    4 o   28.200   0.4356   28.350   0.7587   28.040   0.4282 0.3067000 0.8712000 
1 1 1    7   12    7 o   7.2330   0.1496   7.1400   0.2089   7.3260   0.2143 -0.1856000 0.2992000 
1 1 1    7   12   10 f   10.280   0.2850   10.800   0.2336   9.7570   0.5200 1.038000 0.5700000 
1 1 1    7   12   13 o   16.070   0.2346   15.860   0.3593   16.280   0.3019 -0.4246000 0.4693000 
1 1 1    7   12   16 o   1.7920   0.4627   1.4420   0.5977   2.1420   0.7064 -0.7000000 0.9253000 
1 1 1    7   12   19 o   9.3600   0.2256   9.4890   0.3099   9.2300   0.3281 0.2590000 0.4513000 
1 1 1    7   12   22 o   4.3580   0.5529   4.7820   0.6562   3.9350   0.8901 0.8469000 1.106000 
1 1 1    7   12   25 o   1.0940   0.5701  ?   ?    1.0940   0.5701      ?      ? 
1 1 1    7   13  -24 o   1.9000   0.6155   2.0580   0.9086   1.7420   0.8305 0.3157000 1.231000 
1 1 1    7   13  -21 o   5.0200   0.5271   5.4200   0.5642   4.6190   0.8905 0.8001000 1.054000 
1 1 1    7   13  -18 f   2.5030   0.5377   3.1470   0.7555   1.8590   0.7652 1.288000 1.075000 
1 1 1    7   13  -15 o   7.7570   0.2448   7.4820   0.3328   8.0330   0.3590 -0.5503000 0.4895000 
1 1 1    7   13  -12 o   5.8420   0.2337   6.3250   0.2894   5.3600   0.3671 0.9648000 0.4674000 
1 1 1    7   13   -9 o   4.3840   0.2257   4.3930   0.3601   4.3750   0.2721 0.1773000E-01 0.4514000 
1 1 1    7   13   -6 o   10.650   0.1845   10.780   0.2948   10.520   0.2220 0.2560000 0.3690000 
1 1 1    7   13   -3 o   17.590   0.2262   17.560   0.2883   17.620   0.3485 -0.6359000E-01 0.4523000 
1 1 1    7   13    0 o   10.270   0.2533  ?   ?    10.270   0.2533      ?      ? 
1 1 1    7   13    3 o   7.5920   0.1890   7.6050   0.1861   7.5790   0.3291 0.2563000E-01 0.3781000 
1 1 1    7   13    6 o   2.1980   0.4240   2.1170   0.6176   2.2790   0.5809 -0.1619000 0.8479000 
1 1 1    7   13    9 o   3.8600   0.2212   3.7180   0.3115   4.0030   0.3142 -0.2849000 0.4424000 
1 1 1    7   13   12 o   11.720   0.2071   11.300   0.3154   12.150   0.2684 -0.8571000 0.4142000 
1 1 1    7   13   15 o   6.8950   0.2214   6.5960   0.2851   7.1940   0.3388 -0.5982000 0.4428000 
1 1 1    7   13   18 o   5.4600   0.2827   5.2370   0.3952   5.6830   0.4042 -0.4451000 0.5653000 
1 1 1    7   13   21 o   1.6830   0.5280   1.6020   0.7396   1.7640   0.7537 -0.1615000 1.056000 
1 1 1    7   13   24 o   1.3200   0.4614   1.5070   0.7290   1.1330   0.5658 0.3737000 0.9229000 
1 1 1    7   14  -22 o   2.8350   0.6247   3.1140   0.8604   2.5560   0.9059 0.5584000 1.249000 
1 1 1    7   14  -19 o   9.2310   0.2878   9.4120   0.3799   9.0500   0.4324 0.3622000 0.5756000 
1 1 1    7   14  -16 o   2.8220   0.4837   2.9950   0.6800   2.6480   0.6880 0.3473000 0.9673000 
1 1 1    7   14  -13 o   6.7760   0.2180   6.9850   0.2985   6.5670   0.3178 0.4172000 0.4360000 
1 1 1    7   14  -10 o   12.890   0.1838   12.890   0.2660   12.880   0.2538 0.4724000E-02 0.3676000 
1 1 1    7   14   -7 o   14.820   0.1899   14.770   0.2717   14.870   0.2654 -0.9752000E-01 0.3798000 
1 1 1    7   14   -4 o   11.620   0.1608   11.560   0.2284   11.680   0.2265 -0.1107000 0.3216000 
1 1 1    7   14   -1 o   10.480   0.1500   10.410   0.2075   10.540   0.2167 -0.1301000 0.3001000 
1 1 1    7   14    2 o   13.190   0.1671   13.290   0.2359   13.100   0.2368 0.1829000 0.3343000 
1 1 1    7   14    5 o   14.040   0.1791   14.050   0.2523   14.020   0.2543 0.3493000E-01 0.3583000 
1 1 1    7   14    8 o   5.4820   0.1756   5.5220   0.2411   5.4410   0.2555 0.8095000E-01 0.3513000 
1 1 1    7   14   11 o   22.800   0.2610   23.000   0.3691   22.610   0.3690 0.3904000 0.5219000 
1 1 1    7   14   14 o   5.4060   0.2331   5.5680   0.2985   5.2450   0.3580 0.3231000 0.4661000 
1 1 1    7   14   17 o   5.6010   0.3676   5.7760   0.4505   5.4270   0.5810 0.3483000 0.7352000 
1 1 1    7   14   20 o   2.6600   0.6363   2.4610   0.9709   2.8590   0.8226 -0.3989000 1.273000 
1 1 1    7   14   23 o   1.6410   0.5366   1.7400   0.8055   1.5420   0.7093 0.1984000 1.073000 
1 1 1    7   15  -23 o   1.2940   0.4522   1.0660   0.5365   1.5230   0.7280 -0.4567000 0.9043000 
1 1 1    7   15  -20 o   7.7790   0.3327   8.1150   0.4272   7.4420   0.5102 0.6730000 0.6655000 
1 1 1    7   15  -17 o   3.9860   0.4265   3.6030   0.6895   4.3690   0.5022 -0.7656000 0.8530000 
1 1 1    7   15  -14 o   8.0560   0.2164   8.0320   0.3166   8.0800   0.2951 -0.4861000E-01 0.4328000 
1 1 1    7   15  -11 o   5.4230   0.2170   5.3020   0.3375   5.5440   0.2730 -0.2422000 0.4341000 
1 1 1    7   15   -8 o   17.650   0.2148   17.830   0.3107   17.470   0.2968 0.3532000 0.4297000 
1 1 1    7   15   -5 o   25.850   0.3236   25.960   0.4066   25.750   0.5035 0.2066000 0.6472000 
1 1 1    7   15   -2 o   2.1230   0.3066   2.4170   0.3713   1.8290   0.4881 0.5874000 0.6133000 
1 1 1    7   15    1 o   15.280   0.2280   15.340   0.3217   15.210   0.3231 0.1238000 0.4559000 
1 1 1    7   15    4 o   12.010   0.1926   11.600   0.3034   12.420   0.2374 -0.8231000 0.3852000 
1 1 1    7   15    7 o   10.650   0.1645   10.810   0.2340   10.490   0.2313 0.3119000 0.3290000 
1 1 1    7   15   10 o   25.690   0.3251   25.860   0.4063   25.510   0.5076 0.3570000 0.6502000 
1 1 1    7   15   13 o   9.0750   0.2054   9.2700   0.2484   8.8800   0.3271 0.3904000 0.4107000 
1 1 1    7   15   16 o   6.8600   0.4366   6.7850   0.3229   6.9350   0.8113 -0.1497000 0.8732000 
1 1 1    7   15   19 o   2.3500   0.5901   2.0100   0.8308   2.6900   0.8383 -0.6794000 1.180000 
1 1 1    7   15   22 o   1.8320   0.5872   1.9310   0.8195   1.7330   0.8411 0.1981000 1.174000 
1 1 1    7   16  -21 o   2.1080   0.6249   2.2640   0.9220   1.9520   0.8439 0.3123000 1.250000 
1 1 1    7   16  -18 o   2.7310   0.5840   3.3420   0.8174   2.1200   0.8344 1.222000 1.168000 
1 1 1    7   16  -15 o   3.3470   0.4196   3.7290   0.5521   2.9640   0.6319 0.7647000 0.8391000 
1 1 1    7   16  -12 o   16.190   0.2487   16.110   0.3109   16.280   0.3882 -0.1696000 0.4973000 
1 1 1    7   16   -9 o   17.160   0.2132   17.390   0.3083   16.930   0.2945 0.4593000 0.4263000 
1 1 1    7   16   -6 o   11.960   0.2147   11.850   0.3220   12.070   0.2841 -0.2124000 0.4294000 
1 1 1    7   16   -3 o   7.6600   0.1519   7.6720   0.2126   7.6490   0.2170 0.2248000E-01 0.3038000 
1 1 1    7   16    0 o   16.210   0.1949   15.910   0.2716   16.520   0.2795 -0.6033000 0.3897000 
1 1 1    7   16    3 o   10.470   0.2431   10.470   0.2431  ?   ?       ?      ? 
1 1 1    7   16    6 o   11.430   0.1672   11.310   0.2319   11.540   0.2409 -0.2284000 0.3344000 
1 1 1    7   16    9 o   16.620   0.2079   16.640   0.2916   16.600   0.2965 0.3731000E-01 0.4158000 
1 1 1    7   16   18 o   7.6680   0.2724   7.9520   0.3410   7.3850   0.4249 0.5674000 0.5448000 
1 1 1    7   16   21 o   2.3040   0.6167   2.0960   0.8703   2.5120   0.8740 -0.4155000 1.233000 
1 1 1    7   17  -22 o   1.7700   0.5560   1.9870   0.8319   1.5530   0.7378 0.4338000 1.112000 
1 1 1    7   17  -19 o   2.4810   0.6069   2.9930   0.8809   1.9690   0.8349 1.024000 1.214000 
1 1 1    7   17  -16 o   4.7950   0.3584   5.7460   0.4589   3.8450   0.5507 1.901000 0.7169000 
1 1 1    7   17  -13 o   5.8720   0.2594   5.6860   0.4004   6.0580   0.3299 -0.3714000 0.5188000 
1 1 1    7   17  -10 o   12.700   0.2094   12.690   0.3283   12.710   0.2601 -0.2563000E-01 0.4188000 
1 1 1    7   17   -7 o   1.9470   0.3930   2.2570   0.5721   1.6370   0.5390 0.6196000 0.7860000 
1 1 1    7   17   -4 o   7.6540   0.1556   7.8320   0.2256   7.4760   0.2145 0.3561000 0.3113000 
1 1 1    7   17   -1 o   8.5840   0.1471   8.5460   0.2046   8.6230   0.2114 -0.7739000E-01 0.2942000 
1 1 1    7   17    2 o   11.440   0.1608   11.340   0.2231   11.540   0.2317 -0.2013000 0.3217000 
1 1 1    7   17    5 o   4.5320   0.1881   4.5600   0.2434   4.5040   0.2867 0.5529000E-01 0.3761000 
1 1 1    7   17    8 o   7.3360   0.1884   7.2600   0.2846   7.4120   0.2468 -0.1522000 0.3767000 
1 1 1    7   17   11 o   10.820   0.1983   10.500   0.2576   11.150   0.3016 -0.6403000 0.3966000 
1 1 1    7   17   14 o   7.6190   0.2195   7.8820   0.2834   7.3560   0.3353 0.5255000 0.4390000 
1 1 1    7   17   17 o   9.3010   0.2411   9.0840   0.3213   9.5170   0.3595 -0.4333000 0.4822000 
1 1 1    7   17   20 o   6.5540   0.3854   7.1010   0.5147   6.0070   0.5739 1.094000 0.7709000 
1 1 1    7   17   23 o   1.4600   0.4939   1.2080   0.6054   1.7120   0.7806 -0.5042000 0.9879000 
1 1 1    7   18  -20 o   3.6370   0.7046   4.0200   0.8957   3.2540   1.0880 0.7662000 1.409000 
1 1 1    7   18  -17 o   2.5740   0.5843   2.8450   0.8484   2.3040   0.8035 0.5408000 1.169000 
1 1 1    7   18  -14 o   13.630   0.2367   13.340   0.3686   13.930   0.2972 -0.5918000 0.4735000 
1 1 1    7   18  -11 o   19.950   0.2427   20.020   0.3467   19.880   0.3397 0.1375000 0.4854000 
1 1 1    7   18   -8 o   14.200   0.1940   14.410   0.2824   14.000   0.2661 0.4114000 0.3880000 
1 1 1    7   18   -5 o   14.850   0.2394   14.660   0.3278   15.050   0.3489 -0.3856000 0.4788000 
1 1 1    7   18   -2 o   6.2230   0.1563   6.4090   0.2150   6.0360   0.2271 0.3733000 0.3127000 
1 1 1    7   18    1 f   11.280   0.1612   11.300   0.2264   11.250   0.2297 0.5070000E-01 0.3225000 
1 1 1    7   18    4 o   9.6360   0.1901   9.7370   0.3031   9.5350   0.2294 0.2013000 0.3802000 
1 1 1    7   18    7 o   8.7600   0.1866   8.8060   0.2836   8.7140   0.2428 0.9247000E-01 0.3733000 
1 1 1    7   18   10 o   9.3970   0.2284   9.2220   0.2778   9.5730   0.3627 -0.3510000 0.4569000 
1 1 1    7   18   13 o   7.4290   0.2091   7.3700   0.2847   7.4880   0.3062 -0.1183000 0.4182000 
1 1 1    7   18   16 o   12.060   0.2995   12.920   0.3525   11.200   0.4844 1.728000 0.5991000 
1 1 1    7   18   19 o   9.3290   0.3036   9.3290   0.4281   9.3290   0.4307 0.5150000E-03 0.6073000 
1 1 1    7   18   22 o   1.6410   0.5593   1.8650   0.8841   1.4170   0.6852 0.4483000 1.119000 
1 1 1    7   19  -21 o   1.3280   0.4586   1.2770   0.6248   1.3800   0.6714 -0.1029000 0.9171000 
1 1 1    7   19  -18 o   2.4390   0.6359   2.5940   0.8750   2.2840   0.9229 0.3103000 1.272000 
1 1 1    7   19  -15 o   1.4870   0.4792   1.8080   0.7738   1.1660   0.5653 0.6417000 0.9583000 
1 1 1    7   19  -12 f   5.7340   0.3117   5.6910   0.3678   5.7770   0.5033 -0.8634000E-01 0.6233000 
1 1 1    7   19   -9 o   12.890   0.2079   12.870   0.2742   12.910   0.3127 -0.4681000E-01 0.4159000 
1 1 1    7   19   -6 o   7.0220   0.2112   7.1770   0.3516   6.8670   0.2341 0.3100000 0.4224000 
1 1 1    7   19   -3 o   18.040   0.2162   17.800   0.3025   18.270   0.3089 -0.4767000 0.4323000 
1 1 1    7   19    0 o   17.620   0.2106   17.430   0.2943   17.810   0.3013 -0.3798000 0.4212000 
1 1 1    7   19    3 o   25.500   0.4237   25.360   0.3988   25.650   0.7476 -0.2917000 0.8473000 
1 1 1    7   19    6 o   19.990   0.2649   19.980   0.4093   19.990   0.3363 -0.1280000E-01 0.5297000 
1 1 1    7   19    9 o   4.8340   0.2672   4.4970   0.3724   5.1710   0.3832 -0.6742000 0.5344000 
1 1 1    7   19   15 f   10.450   0.2538   10.540   0.3739   10.360   0.3434 0.1744000 0.5077000 
1 1 1    7   19   18 o   6.0860   0.3919   6.7630   0.4964   5.4090   0.6066 1.354000 0.7838000 
1 1 1    7   19   21 o   2.2320   0.6391   2.4220   0.9151   2.0410   0.8923 0.3808000 1.278000 
1 1 1    7   20  -19 o   1.7670   0.5794   1.2440   0.6111   2.2910   0.9845 -1.047000 1.159000 
1 1 1    7   20  -16 o   5.1220   0.5822   2.7150   1.0620   7.5300   0.4777 -4.815000 1.164000 
1 1 1    7   20  -13 o   19.640   0.2788   19.250   0.4293   20.030   0.3559 -0.7790000 0.5577000 
1 1 1    7   20  -10 o   12.680   0.1961   12.750   0.2872   12.600   0.2671 0.1464000 0.3922000 
1 1 1    7   20   -7 o   5.8420   0.2141   5.7930   0.3400   5.8910   0.2604 -0.9728000E-01 0.4283000 
1 1 1    7   20   -4 o   21.170   0.2446   21.590   0.3527   20.760   0.3391 0.8349000 0.4893000 
1 1 1    7   20   -1 o   25.380   0.3165   25.700   0.4942   25.060   0.3954 0.6461000 0.6329000 
1 1 1    7   20    2 o   5.3860   0.1930   5.7920   0.2526   4.9790   0.2919 0.8132000 0.3860000 
1 1 1    7   20    5 o   28.140   0.3110   27.840   0.4341   28.440   0.4454 -0.6001000 0.6220000 
1 1 1    7   20    8 o   8.3220   0.2088   8.0150   0.2693   8.6280   0.3191 -0.6129000 0.4175000 
1 1 1    7   20   11 o   6.4680   0.2877   5.4560   0.3629   7.4790   0.4465 -2.023000 0.5754000 
1 1 1    7   20   14 o   6.5050   0.2868   6.2420   0.4401   6.7690   0.3679 -0.5270000 0.5736000 
1 1 1    7   20   17 o   5.9690   0.4125   5.9270   0.6599   6.0110   0.4952 -0.8445000E-01 0.8250000 
1 1 1    7   20   20 o   2.1210   0.6076   2.3080   0.8961   1.9340   0.8208 0.3741000 1.215000 
1 1 1    7   21  -20 o   3.3970   0.6021   3.4920   0.7699   3.3020   0.9260 0.1903000 1.204000 
1 1 1    7   21  -17 o   3.6570   0.5951   3.0910   0.9108   4.2240   0.7661 -1.133000 1.190000 
1 1 1    7   21  -14 o   3.2110   0.5837   2.9070   0.9835   3.5150   0.6291 -0.6084000 1.167000 
1 1 1    7   21  -11 o   4.5120   0.3099   4.5480   0.4496   4.4760   0.4266 0.7250000E-01 0.6198000 
1 1 1    7   21   -8 o   1.7610   0.4550   1.9390   0.6932   1.5830   0.5895 0.3560000 0.9100000 
1 1 1    7   21   -5 o   3.8120   0.2673   3.6700   0.4403   3.9550   0.3032 -0.2849000 0.5346000 
1 1 1    7   21   -2 o   14.990   0.1920   15.290   0.2746   14.690   0.2686 0.5956000 0.3841000 
1 1 1    7   21    1 o   16.620   0.2051   16.830   0.2905   16.410   0.2896 0.4181000 0.4102000 
1 1 1    7   21    4 o   15.450   0.2331   15.420   0.3680   15.480   0.2862 -0.5925000E-01 0.4662000 
1 1 1    7   21    7 o   3.4670   0.3082   3.0560   0.4300   3.8770   0.4415 -0.8212000 0.6163000 
1 1 1    7   21   10 o   7.6530   0.2653   8.0530   0.2859   7.2530   0.4469 0.8005000 0.5306000 
1 1 1    7   21   13 o   4.2140   0.3704   4.1390   0.4922   4.2900   0.5535 -0.1511000 0.7407000 
1 1 1    7   21   16 o   2.7660   0.5925   3.5820   0.8414   1.9500   0.8346 1.632000 1.185000 
1 1 1    7   21   19 o   1.4800   0.4938   1.4770   0.7013   1.4830   0.6954 -0.6120000E-02 0.9877000 
1 1 1    7   22  -18 o   1.9730   0.6013   2.1870   0.8673   1.7600   0.8331 0.4270000 1.203000 
1 1 1    7   22  -15 o   11.180   0.2717   11.740   0.4208   10.620   0.3439 1.122000 0.5435000 
1 1 1    7   22  -12 o   3.0080   0.4865   3.0650   0.6915   2.9500   0.6844 0.1157000 0.9729000 
1 1 1    7   22   -9 o   1.8650   0.4772   2.0690   0.7287   1.6620   0.6165 0.4077000 0.9545000 
1 1 1    7   22   -6 o   6.7830   0.2882   6.7070   0.4173   6.8600   0.3975 -0.1529000 0.5763000 
1 1 1    7   22   -3 o   9.9640   0.1769   10.200   0.2682   9.7310   0.2307 0.4673000 0.3538000 
1 1 1    7   22    0 o   17.170   0.2104   16.950   0.2936   17.400   0.3014 -0.4474000 0.4207000 
1 1 1    7   22    3 o   18.080   0.2728   18.150   0.3641   18.010   0.4064 0.1427000 0.5456000 
1 1 1    7   22    6 o   7.2980   0.2055   7.0830   0.2695   7.5130   0.3103 -0.4309000 0.4110000 
1 1 1    7   22    9 o   13.980   0.2041   13.710   0.2811   14.240   0.2960 -0.5357000 0.4082000 
1 1 1    7   22   12 o   7.7210   0.2956   9.3250   0.4266   6.1160   0.4093 3.209000 0.5912000 
1 1 1    7   22   15 o   9.5150   0.2904   9.0350   0.3331   9.9950   0.4756 -0.9601000 0.5807000 
1 1 1    7   22   18 o   2.6520   0.6282   3.3430   0.8984   1.9600   0.8782 1.383000 1.256000 
1 1 1    7   23  -19 o   1.4250   0.4938   1.4920   0.7307   1.3570   0.6645 0.1347000 0.9877000 
1 1 1    7   23  -16 o   2.8430   0.6878   2.4850   0.9927   3.2010   0.9521 -0.7160000 1.376000 
1 1 1    7   23  -13 o   7.0690   0.3249   7.4430   0.5245   6.6950   0.3834 0.7479000 0.6497000 
1 1 1    7   23  -10 o   8.3900   0.2254   7.9020   0.3229   8.8780   0.3145 -0.9760000 0.4507000 
1 1 1    7   23   -7 o   2.0960   0.4466   2.3040   0.6707   1.8880   0.5899 0.4164000 0.8932000 
1 1 1    7   23   -4 o   13.020   0.1856   13.090   0.2634   12.940   0.2615 0.1518000 0.3712000 
1 1 1    7   23   -1 o   4.5550   0.2034   4.6130   0.2565   4.4980   0.3158 0.1146000 0.4068000 
1 1 1    7   23    2 o   26.280   0.3277   26.220   0.4157   26.340   0.5068 -0.1143000 0.6554000 
1 1 1    7   23    5 o   12.340   0.1866   12.130   0.2542   12.550   0.2732 -0.4117000 0.3732000 
1 1 1    7   23    8 o   7.3570   0.2564   7.9150   0.4051   6.7990   0.3144 1.116000 0.5128000 
1 1 1    7   23   11 f   15.710   0.2243   15.610   0.3137   15.810   0.3207 -0.2028000 0.4486000 
1 1 1    7   23   14 o   2.7840   0.5812   2.4420   0.7881   3.1260   0.8543 -0.6837000 1.162000 
1 1 1    7   23   17 o   4.9570   0.5067   5.2600   0.8302   4.6540   0.5812 0.6057000 1.013000 
1 1 1    7   23   20 f   1.1970   0.4272   1.2170   0.6219   1.1770   0.5860 0.4040000E-01 0.8545000 
1 1 1    7   24  -17 o   2.5220   0.7168   2.1880   0.9414   2.8570   1.0810 -0.6689000 1.434000 
1 1 1    7   24  -14 o   2.3540   0.6254   2.2300   0.8795   2.4780   0.8894 -0.2480000 1.251000 
1 1 1    7   24  -11 o   7.1680   0.2462   7.3150   0.3708   7.0220   0.3239 0.2925000 0.4923000 
1 1 1    7   24   -8 o   16.690   0.2205   16.620   0.3146   16.750   0.3091 -0.1295000 0.4411000 
1 1 1    7   24   -5 o   19.600   0.2373   19.830   0.3399   19.370   0.3312 0.4601000 0.4746000 
1 1 1    7   24   -2 o   10.680   0.1733   11.030   0.2447   10.330   0.2455 0.7052000 0.3466000 
1 1 1    7   24    1 o   7.5980   0.1670   7.5710   0.2208   7.6260   0.2506 -0.5553000E-01 0.3340000 
1 1 1    7   24    4 o   16.260   0.2492   16.190   0.3927   16.340   0.3069 -0.1476000 0.4983000 
1 1 1    7   24    7 o   8.2200   0.2045   8.1050   0.2749   8.3350   0.3028 -0.2306000 0.4090000 
1 1 1    7   24   10 o   9.7590   0.3681   9.7710   0.4220   9.7460   0.6032 0.2530000E-01 0.7362000 
1 1 1    7   24   13 o   9.5300   0.2527   9.2950   0.3699   9.7640   0.3444 -0.4683000 0.5054000 
1 1 1    7   24   16 o   6.8190   0.3507   7.0530   0.5218   6.5850   0.4687 0.4687000 0.7014000 
1 1 1    7   24   19 o   1.4330   0.4926   1.6000   0.7555   1.2660   0.6322 0.3341000 0.9851000 
1 1 1    7   25  -18 o   1.8170   0.5488   2.0720   0.8163   1.5610   0.7337 0.5110000 1.098000 
1 1 1    7   25  -15 o   4.0550   0.5697   5.5720   0.5162   2.5380   1.0160 3.034000 1.139000 
1 1 1    7   25  -12 o   5.0920   0.4249   5.0270   0.5189   5.1580   0.6729 -0.1310000 0.8497000 
1 1 1    7   25   -9 o   5.1500   0.3673   4.5560   0.6488   5.7430   0.3446 -1.188000 0.7346000 
1 1 1    7   25   -6 o   3.2350   0.4839   3.8090   0.4698   2.6620   0.8462 1.146000 0.9679000 
1 1 1    7   25   -3 o   15.210   0.2013   15.570   0.2922   14.850   0.2770 0.7228000 0.4026000 
1 1 1    7   25    0 o   9.4340   0.1683   9.1740   0.2304   9.6950   0.2453 -0.5211000 0.3366000 
1 1 1    7   25    3 o   8.5200   0.2378   8.5140   0.2351   8.5270   0.4134 -0.1327000E-01 0.4756000 
1 1 1    7   25    6 o   15.180   0.2324   14.790   0.2884   15.580   0.3646 -0.7859000 0.4649000 
1 1 1    7   25    9 o   18.850   0.2688   19.030   0.4066   18.660   0.3516 0.3706000 0.5376000 
1 1 1    7   25   12 o   9.2550   0.2387   9.0220   0.3358   9.4880   0.3394 -0.4663000 0.4775000 
1 1 1    7   25   15 o   2.4240   0.6002   2.1780   0.9043   2.6700   0.7894 -0.4915000 1.200000 
1 1 1    7   25   18 o   1.5900   0.5136   1.3400   0.6589   1.8410   0.7882 -0.5005000 1.027000 
1 1 1    7   26  -16 o   2.3410   0.6574   2.0400   0.8061   2.6420   1.0390 -0.6019000 1.315000 
1 1 1    7   26  -13 o   2.4990   0.6467   3.2040   0.9973   1.7950   0.8235 1.409000 1.293000 
1 1 1    7   26  -10 o   10.050   0.2859   9.6100   0.4873   10.490   0.2991 -0.8762000 0.5718000 
1 1 1    7   26   -7 o   10.230   0.2519   10.180   0.4065   10.280   0.2976 -0.1031000 0.5038000 
1 1 1    7   26   -4 o   8.1830   0.2522   8.3610   0.2709   8.0040   0.4256 0.3572000 0.5045000 
1 1 1    7   26   -1 o   7.5520   0.2396   7.6990   0.4149   7.4050   0.2400 0.2945000 0.4793000 
1 1 1    7   26    2 o   15.570   0.2255   15.420   0.2871   15.730   0.3478 -0.3068000 0.4510000 
1 1 1    7   26    5 o   6.7830   0.2181   6.6890   0.3047   6.8780   0.3121 -0.1892000 0.4362000 
1 1 1    7   26    8 o   10.370   0.2139   10.400   0.2903   10.350   0.3142 0.4968000E-01 0.4278000 
1 1 1    7   26   11 o   4.2100   0.4355   3.4610   0.7066   4.9590   0.5093 -1.498000 0.8710000 
1 1 1    7   26   14 o   5.9180   0.3840   5.7140   0.6245   6.1220   0.4470 -0.4078000 0.7680000 
1 1 1    7   26   17 o   2.1830   0.6051   2.2630   0.9041   2.1030   0.8045 0.1601000 1.210000 
1 1 1    7   27  -17 o   3.2620   0.5818   3.5030   0.7163   3.0200   0.9170 0.4826000 1.164000 
1 1 1    7   27  -14 o   6.7150   0.3560   7.8060   0.3900   5.6240   0.5956 2.183000 0.7120000 
1 1 1    7   27  -11 o   3.4780   0.5566   3.9330   0.8235   3.0230   0.7490 0.9102000 1.113000 
1 1 1    7   27   -8 o   8.4620   0.2208   8.6000   0.3284   8.3250   0.2954 0.2744000 0.4417000 
1 1 1    7   27   -5 o   2.4460   0.4159   2.0360   0.6585   2.8560   0.5083 -0.8206000 0.8318000 
1 1 1    7   27   -2 o   6.9840   0.1803   7.0760   0.2580   6.8920   0.2519 0.1839000 0.3606000 
1 1 1    7   27    1 o   8.3320   0.1846   8.2350   0.2595   8.4280   0.2626 -0.1930000 0.3691000 
1 1 1    7   27    4 o   7.1740   0.3399   7.7290   0.4219   6.6190   0.5330 1.110000 0.6798000 
1 1 1    7   27    7 o   6.2320   0.3470   5.0910   0.4324   7.3730   0.5428 -2.282000 0.6940000 
1 1 1    7   27   10 o   7.3940   0.3369   6.9460   0.5564   7.8410   0.3802 -0.8958000 0.6739000 
1 1 1    7   27   13 f   2.4360   0.6284   2.3980   0.9555   2.4740   0.8165 -0.7584000E-01 1.257000 
1 1 1    7   27   16 o   3.3240   0.6348   3.6830   0.9382   2.9660   0.8553 0.7173000 1.270000 
1 1 1    7   28  -15 o   1.8470   0.5516   2.1160   0.7913   1.5780   0.7687 0.5377000 1.103000 
1 1 1    7   28  -12 o   2.7910   0.6023   3.2650   0.8391   2.3170   0.8644 0.9484000 1.205000 
1 1 1    7   28   -9 o   4.3930   0.3749   4.6810   0.5262   4.1040   0.5341 0.5773000 0.7498000 
1 1 1    7   28   -6 o   3.8300   0.3694   3.6060   0.6342   4.0530   0.3790 -0.4468000 0.7388000 
1 1 1    7   28   -3 o   6.3860   0.1885   6.4220   0.2764   6.3500   0.2562 0.7214000E-01 0.3769000 
1 1 1    7   28    0 o   10.350   0.1796   10.340   0.2436   10.350   0.2641 -0.8407000E-02 0.3593000 
1 1 1    7   28    3 o   10.580   0.1893   11.020   0.2575   10.130   0.2775 0.8976000 0.3785000 
1 1 1    7   28    6 o   2.8090   0.4753   3.2630   0.5517   2.3550   0.7742 0.9078000 0.9506000 
1 1 1    7   28    9 o   1.9800   0.5458   1.9450   0.7638   2.0140   0.7798 -0.6929000E-01 1.092000 
1 1 1    7   28   12 o   1.6940   0.5448   1.8430   0.8370   1.5460   0.6977 0.2972000 1.090000 
1 1 1    7   28   15 o   1.8390   0.5664   2.3570   0.9428   1.3210   0.6279 1.036000 1.133000 
1 1 1    7   29  -13 o   2.9420   0.9814  ?   ?    2.9420   0.9814      ?      ? 
1 1 1    7   29  -10 o   5.8450   0.5454   6.6070   0.9071   5.0830   0.6057 1.524000 1.091000 
1 1 1    7   29   -7 o   2.1230   0.5674   2.1720   0.9111   2.0750   0.6766 0.9639000E-01 1.135000 
1 1 1    7   29   -4 o   5.4610   0.2240   5.2150   0.3501   5.7060   0.2795 -0.4906000 0.4480000 
1 1 1    7   29   -1 o   14.160   0.2171   14.110   0.2815   14.200   0.3307 -0.9628000E-01 0.4343000 
1 1 1    7   29    2 o   3.4650   0.3457   4.0520   0.3559   2.8780   0.5927 1.174000 0.6913000 
1 1 1    7   29    5 o   16.350   0.2588   16.600   0.3954   16.100   0.3342 0.4958000 0.5177000 
1 1 1    7   29    8 o   3.3210   0.4939   3.7020   0.6061   2.9400   0.7799 0.7625000 0.9877000 
1 1 1    7   29   11 f   1.3990   0.4703   1.5130   0.7153   1.2840   0.6109 0.2297000 0.9407000 
1 1 1    7   29   14 o   1.9070   0.5659   1.7640   0.8125   2.0510   0.7878 -0.2879000 1.132000 
1 1 1    7   30  -14 o   1.7050   0.5230   2.0030   0.7976   1.4060   0.6766 0.5979000 1.046000 
1 1 1    7   30  -11 o   3.5580   0.5291   3.1080   0.7663   4.0080   0.7297 -0.8997000 1.058000 
1 1 1    7   30   -8 o   3.9850   0.4410   3.9390   0.6055   4.0300   0.6412 -0.9163000E-01 0.8819000 
1 1 1    7   30   -5 o   3.5810   0.3342   3.3060   0.5279   3.8560   0.4100 -0.5503000 0.6684000 
1 1 1    7   30   -2 o   7.5790   0.1979   8.0140   0.3056   7.1440   0.2516 0.8703000 0.3958000 
1 1 1    7   30    1 o   7.3020   0.2010   7.4850   0.2801   7.1180   0.2884 0.3666000 0.4021000 
1 1 1    7   30    4 o   1.9890   0.5942   2.0650   0.9696   1.9130   0.6872 0.1513000 1.188000 
1 1 1    7   30    7 o   11.640   0.2238   11.300   0.3086   11.980   0.3243 -0.6826000 0.4477000 
1 1 1    7   30   10 o   2.3260   0.5980   2.0900   0.8713   2.5610   0.8192 -0.4709000 1.196000 
1 1 1    7   30   13 o   1.8350   0.5557   1.7790   0.8160   1.8920   0.7546 -0.1128000 1.111000 
1 1 1    7   31  -12 o   1.7480   0.5388   1.7280   0.7447   1.7680   0.7788 -0.4021000E-01 1.078000 
1 1 1    7   31   -9 o   6.0660   0.3287   6.7950   0.3725   5.3370   0.5418 1.458000 0.6575000 
1 1 1    7   31   -6 o   1.4660   0.4471   1.5820   0.6491   1.3510   0.6150 0.2318000 0.8942000 
1 1 1    7   31   -3 o   6.1170   0.1867   6.3310   0.2788   5.9020   0.2484 0.4290000 0.3734000 
1 1 1    7   31    0 o   6.7210   0.1857   6.8110   0.2430   6.6310   0.2810 0.1801000 0.3714000 
1 1 1    7   31    3 o   7.1380   0.2120   7.2320   0.2904   7.0440   0.3090 0.1876000 0.4241000 
1 1 1    7   31    6 o   4.3560   0.2986   4.5200   0.4658   4.1920   0.3738 0.3272000 0.5972000 
1 1 1    7   31    9 o   3.2630   0.5390   2.5400   0.9406   3.9870   0.5265 -1.447000 1.078000 
1 1 1    7   31   12 o   1.7950   0.5132   1.3830   0.6782   2.2070   0.7703 -0.8244000 1.026000 
1 1 1    7   32  -10 o   1.9040   0.5379   1.9020   0.7462   1.9070   0.7750 -0.4474000E-02 1.076000 
1 1 1    7   32   -7 o   2.9110   0.5571   3.1810   0.5760   2.6410   0.9537 0.5398000 1.114000 
1 1 1    7   32   -4 f   6.4160   0.1939   6.0540   0.2686   6.7790   0.2798 -0.7251000 0.3878000 
1 1 1    7   32   -1 o   5.2150   0.3274   5.0260   0.2513   5.4030   0.6047 -0.3768000 0.6549000 
1 1 1    7   32    2 o   4.5550   0.2645   4.7190   0.3601   4.3910   0.3874 0.3285000 0.5289000 
1 1 1    7   32    5 o   3.9940   0.5039   3.1040   0.9440   4.8830   0.3527 -1.778000 1.008000 
1 1 1    7   32    8 o   2.3720   0.6039   2.8540   0.9810   1.8900   0.7045 0.9638000 1.208000 
1 1 1    7   32   11 o   1.4370   0.4781   1.5910   0.7390   1.2840   0.6067 0.3068000 0.9561000 
1 1 1    7   33   -8 o   2.1740   0.5983   2.1620   0.8785   2.1870   0.8125 -0.2586000E-01 1.197000 
1 1 1    7   33   -5 o   3.6020   0.3267   3.5430   0.3920   3.6600   0.5227 -0.1170000 0.6533000 
1 1 1    7   33   -2 o   1.5390   0.4692   1.4650   0.5144   1.6120   0.7849 -0.1472000 0.9385000 
1 1 1    7   33    1 o   4.3400   0.2168   4.0240   0.3267   4.6560   0.2853 -0.6316000 0.4337000 
1 1 1    7   33    4 o   3.5300   0.5258   3.0970   0.8799   3.9630   0.5759 -0.8660000 1.052000 
1 1 1    7   33    7 o   2.3790   0.5366   2.2480   0.8784   2.5110   0.6164 -0.2623000 1.073000 
1 1 1    7   33   10 f   1.5300   0.4975   1.6960   0.7689   1.3630   0.6315 0.3340000 0.9950000 
1 1 1    7   34   -6 o   2.3880   0.5071   2.5220   0.5210   2.2550   0.8701 0.2664000 1.014000 
1 1 1    7   34   -3 o   1.5780   0.5130   1.4160   0.6729   1.7400   0.7744 -0.3239000 1.026000 
1 1 1    7   34    0 o   3.0260   0.5913   3.6630   0.7824   2.3890   0.8867 1.274000 1.183000 
1 1 1    7   34    3 o   5.2950   0.3456   5.0990   0.6378   5.4900   0.2664 -0.3915000 0.6912000 
1 1 1    7   34    6 o   3.0080   0.5094   3.1620   0.8627   2.8530   0.5418 0.3095000 1.019000 
1 1 1    7   35   -4 o   2.4250   0.4323   2.8750   0.2782   1.9760   0.8187 0.8988000 0.8647000 
1 1 1    7   35   -1 o   1.4650   0.4778   1.5260   0.6860   1.4040   0.6652 0.1227000 0.9555000 
1 1 1    7   35    2 o   5.5170   0.3222   5.1480   0.5889   5.8850   0.2613 -0.7374000 0.6443000 
1 1 1    7   35    5 o   2.3500   0.4765   1.9830   0.8188   2.7160   0.4876 -0.7337000 0.9530000 
1 1 1    7   36   -2 o   1.2400   0.4408   1.2820   0.6372   1.1980   0.6093 0.8363000E-01 0.8817000 
1 1 1    7   36    1 o   2.6450   0.5654   3.1270   0.7683   2.1640   0.8298 0.9629000 1.131000 
1 1 1    8    1  -26 f   1.9970   0.5867   2.3950   0.8311   1.5990   0.8283 0.7968000 1.173000 
1 1 1    8    1  -23 o   6.5170   0.9244   6.5170   0.9244  ?   ?       ?      ? 
1 1 1    8    1  -20 o   5.4080   0.3487   5.5310   0.3472   5.2860   0.6047 0.2455000 0.6973000 
1 1 1    8    1  -17 o   7.8970   0.2888   7.5990   0.3840   8.1950   0.4315 -0.5965000 0.5776000 
1 1 1    8    1  -14 o   6.4520   0.1783   6.2930   0.2196   6.6110   0.2810 -0.3182000 0.3566000 
1 1 1    8    1  -11 o   6.9480   0.3215   8.0860   0.2118   5.8100   0.6070 2.276000 0.6429000 
1 1 1    8    1   -8 o   31.740   0.3355   31.810   0.4762   31.660   0.4729 0.1448000 0.6711000 
1 1 1    8    1   -5 o   27.590   0.4113  ?   ?    27.590   0.4113      ?      ? 
1 1 1    8    1   -2 o   40.890   0.4735   40.950   0.7345   40.840   0.5979 0.1077000 0.9471000 
1 1 1    8    1    1 o   42.930   0.5009   43.930   0.7924   41.930   0.6129 2.003000 1.002000 
1 1 1    8    1    4 o   23.300   0.2757   23.200   0.4255   23.400   0.3508 -0.1975000 0.5515000 
1 1 1    8    1    7 o   46.730   0.5447   46.900   0.8481   46.560   0.6837 0.3340000 1.089000 
1 1 1    8    1   10 o   15.380   0.2623   15.770   0.4574   15.000   0.2569 0.7708000 0.5246000 
1 1 1    8    1   13 o   7.8610   0.1972   7.8860   0.2705   7.8370   0.2871 0.4895000E-01 0.3944000 
1 1 1    8    1   16 o   5.5370   0.2300   5.2790   0.3608   5.7950   0.2853 -0.5165000 0.4599000 
1 1 1    8    1   19 o   11.430   0.2295   11.370   0.3592   11.480   0.2858 -0.1114000 0.4591000 
1 1 1    8    1   22 o   2.8560   0.6115   2.9190   0.9646   2.7930   0.7520 0.1256000 1.223000 
1 1 1    8    1   25 o   1.5440   0.5215   1.4710   0.7532   1.6160   0.7215 -0.1446000 1.043000 
1 1 1    8    2  -24 o   8.6110   0.3614   8.6110   0.3614  ?   ?       ?      ? 
1 1 1    8    2  -21 o   2.3590   0.5595   2.5070   0.7025   2.2110   0.8711 0.2953000 1.119000 
1 1 1    8    2  -18 o   4.5960   0.3155   4.9370   0.3166   4.2550   0.5458 0.6813000 0.6310000 
1 1 1    8    2  -15 o   4.7390   0.2314   5.0290   0.2988   4.4500   0.3536 0.5796000 0.4629000 
1 1 1    8    2  -12 o   8.8780   0.1629   8.9700   0.2251   8.7860   0.2355 0.1835000 0.3258000 
1 1 1    8    2   -9 o   14.350   0.1748   14.470   0.2500   14.220   0.2446 0.2560000 0.3497000 
1 1 1    8    2   -6 o   29.460   0.3488   29.400   0.5408   29.530   0.4406 -0.1298000 0.6976000 
1 1 1    8    2   -3 o   60.080   0.7634   59.270   1.0650   60.880   1.0940 -1.608000 1.527000 
1 1 1    8    2    0 o   22.310   0.5833   22.310   0.5833  ?   ?       ?      ? 
1 1 1    8    2    3 o   16.490   0.2560   16.490   0.2560  ?   ?       ?      ? 
1 1 1    8    2    6 o   13.620   0.1836   13.800   0.2291   13.440   0.2870 0.3664000 0.3672000 
1 1 1    8    2    9 o   23.950   0.2938   23.910   0.3676   23.980   0.4584 -0.6607000E-01 0.5876000 
1 1 1    8    2   12 o   8.9340   0.1925   8.9200   0.2642   8.9480   0.2800 -0.2753000E-01 0.3850000 
1 1 1    8    2   15 o   14.370   0.2141   14.350   0.3319   14.390   0.2706 -0.3981000E-01 0.4282000 
1 1 1    8    2   18 o   22.940   0.3342   22.740   0.4674   23.140   0.4777 -0.4033000 0.6683000 
1 1 1    8    2   21 f   3.6680   0.4881   3.0860   0.8452   4.2490   0.4886 -1.162000 0.9763000 
1 1 1    8    2   24 o   2.1120   0.6577   2.3230   1.0600   1.9010   0.7792 0.4214000 1.315000 
1 1 1    8    3  -25 o   1.9800   0.6230   1.8290   0.7803   2.1300   0.9715 -0.3008000 1.246000 
1 1 1    8    3  -22 o   6.6380   0.3694   7.4840   0.3374   5.7930   0.6572 1.691000 0.7387000 
1 1 1    8    3  -19 o   13.870   0.2502   14.700   0.3098   13.040   0.3930 1.657000 0.5004000 
1 1 1    8    3  -16 o   11.310   0.2027   10.960   0.2631   11.670   0.3084 -0.7097000 0.4054000 
1 1 1    8    3  -13 o   6.0390   0.1923   6.0730   0.2536   6.0060   0.2891 0.6738000E-01 0.3846000 
1 1 1    8    3  -10 o   21.060   0.2650   21.040   0.4133   21.080   0.3318 -0.4132000E-01 0.5300000 
1 1 1    8    3   -7 o   19.890   0.2202   19.840   0.3124   19.950   0.3104 -0.1021000 0.4404000 
1 1 1    8    3   -4 o   17.450   0.3412   17.450   0.3412  ?   ?       ?      ? 
1 1 1    8    3   -1 o   38.520   0.3992   38.330   0.5622   38.710   0.5668 -0.3881000 0.7983000 
1 1 1    8    3    2 o   24.370   0.2907   24.030   0.3596   24.700   0.4569 -0.6747000 0.5814000 
1 1 1    8    3    5 o   22.900   0.2768   22.710   0.3431   23.080   0.4345 -0.3660000 0.5537000 
1 1 1    8    3    8 o   18.150   0.2330   18.430   0.3655   17.870   0.2892 0.5665000 0.4661000 
1 1 1    8    3   11 o   9.1210   0.1664   8.9700   0.2561   9.2730   0.2126 -0.3027000 0.3328000 
1 1 1    8    3   14 o   6.8500   0.1894   6.9920   0.2903   6.7080   0.2434 0.2837000 0.3788000 
1 1 1    8    3   17 o   5.5280   0.3404   5.2360   0.6082   5.8190   0.3062 -0.5837000 0.6809000 
1 1 1    8    3   20 o   2.3030   0.5347   2.2290   0.8027   2.3780   0.7065 -0.1495000 1.069000 
1 1 1    8    3   23 o   2.4370   0.6036   1.8660   0.9090   3.0080   0.7944 -1.143000 1.207000 
1 1 1    8    3   26 o   1.4420   0.5021   1.4250   0.7310   1.4580   0.6886 -0.3297000E-01 1.004000 
1 1 1    8    4  -26 o   1.6010   0.5380   1.6680   0.7512   1.5340   0.7705 0.1345000 1.076000 
1 1 1    8    4  -23 o   8.7730   0.4024   8.4910   0.4964   9.0560   0.6334 -0.5648000 0.8048000 
1 1 1    8    4  -20 o   6.8450   0.3729   6.8450   0.3729  ?   ?       ?      ? 
1 1 1    8    4  -17 o   10.250   0.2359   10.140   0.3401   10.360   0.3269 -0.2280000 0.4718000 
1 1 1    8    4  -14 o   11.230   0.1752   11.450   0.2513   11.000   0.2444 0.4505000 0.3505000 
1 1 1    8    4  -11 o   9.3040   0.2116   9.4390   0.2199   9.1680   0.3616 0.2714000 0.4232000 
1 1 1    8    4   -8 o   31.420   0.3338   31.770   0.4782   31.070   0.4658 0.7026000 0.6676000 
1 1 1    8    4   -5 o   30.730   0.3626   30.670   0.4570   30.780   0.5631 -0.1110000 0.7252000 
1 1 1    8    4   -2 o   29.090   0.3760   28.830   0.5275   29.340   0.5359 -0.5094000 0.7519000 
1 1 1    8    4    1 o   19.070   0.2565   18.290   0.3457   19.860   0.3790 -1.568000 0.5130000 
1 1 1    8    4    4 o   8.9600   0.2069   9.7620   0.3673   8.1580   0.1906 1.604000 0.4138000 
1 1 1    8    4    7 o   25.650   0.2748   25.470   0.3857   25.840   0.3917 -0.3775000 0.5497000 
1 1 1    8    4   10 o   17.370   0.2470   17.050   0.3491   17.690   0.3495 -0.6411000 0.4940000 
1 1 1    8    4   13 o   7.4340   0.1605   7.2960   0.2224   7.5720   0.2314 -0.2759000 0.3209000 
1 1 1    8    4   16 o   9.9660   0.2491   9.9630   0.4274   9.9680   0.2561 -0.4940000E-02 0.4983000 
1 1 1    8    4   19 o   3.2430   0.4398   3.2520   0.7026   3.2340   0.5292 0.1798000E-01 0.8796000 
1 1 1    8    4   22 o   2.4370   0.6292   2.2160   0.9829   2.6590   0.7857 -0.4428000 1.258000 
1 1 1    8    4   25 o   2.4450   0.6460   1.9640   0.9648   2.9260   0.8594 -0.9623000 1.292000 
1 1 1    8    5  -24 o   2.2530   0.6339   2.2800   0.8395   2.2260   0.9500 0.5440000E-01 1.268000 
1 1 1    8    5  -21 o   2.7090   0.5714   3.2060   0.7440   2.2120   0.8674 0.9943000 1.143000 
1 1 1    8    5  -18 o   11.540   0.3553   11.540   0.3553  ?   ?       ?      ? 
1 1 1    8    5  -15 o   14.950   0.2010   15.070   0.2863   14.820   0.2821 0.2511000 0.4019000 
1 1 1    8    5  -12 o   16.530   0.2267   16.700   0.2938   16.360   0.3454 0.3463000 0.4534000 
1 1 1    8    5   -9 o   13.300   0.2410   13.100   0.4184   13.500   0.2394 -0.4015000 0.4821000 
1 1 1    8    5   -6 o   35.960   0.3776   35.970   0.5345   35.960   0.5334 0.2872000E-02 0.7551000 
1 1 1    8    5   -3 o   33.800   0.4346   33.170   0.6035   34.440   0.6255 -1.269000 0.8692000 
1 1 1    8    5    0 o   15.610   0.3126  ?   ?    15.610   0.3126      ?      ? 
1 1 1    8    5    3 o   6.7930   0.1403   6.6570   0.1985   6.9290   0.1984 -0.2719000 0.2806000 
1 1 1    8    5    6 o   18.010   0.2282   18.030   0.3561   18.000   0.2855 0.3362000E-01 0.4565000 
1 1 1    8    5    9 o   16.490   0.2133   16.440   0.3251   16.530   0.2763 -0.8623000E-01 0.4266000 
1 1 1    8    5   12 o   15.390   0.2190   15.100   0.2655   15.680   0.3484 -0.5853000 0.4380000 
1 1 1    8    5   15 o   17.030   0.2110   16.910   0.2943   17.160   0.3023 -0.2502000 0.4219000 
1 1 1    8    5   18 o   7.8750   0.2588   7.4270   0.3569   8.3240   0.3750 -0.8970000 0.5177000 
1 1 1    8    5   21 o   2.7990   0.5410   2.4800   0.8379   3.1170   0.6845 -0.6367000 1.082000 
1 1 1    8    5   24 o   2.0810   0.6186   1.9360   0.9150   2.2260   0.8327 -0.2903000 1.237000 
1 1 1    8    6  -25 o   2.1000   0.6465   2.0360   0.8409   2.1650   0.9821 -0.1292000 1.293000 
1 1 1    8    6  -22 o   2.1440   0.9995  ?   ?    2.1440   0.9995      ?      ? 
1 1 1    8    6  -19 f   4.9340   0.3767   5.6840   0.4079   4.1840   0.6335 1.500000 0.7535000 
1 1 1    8    6  -16 o   13.220   0.2272   13.720   0.2831   12.720   0.3555 1.008000 0.4545000 
1 1 1    8    6  -13 f   9.2340   0.1673   9.1450   0.2459   9.3220   0.2269 -0.1773000 0.3346000 
1 1 1    8    6  -10 o   9.0530   0.1709   8.9940   0.2242   9.1110   0.2580 -0.1164000 0.3418000 
1 1 1    8    6   -7 o   13.580   0.1914   13.540   0.2995   13.630   0.2384 -0.9808000E-01 0.3828000 
1 1 1    8    6   -4 o   26.240   0.4262   25.880   0.4813   26.600   0.7035 -0.7229000 0.8524000 
1 1 1    8    6   -1 o   6.9680   0.1657  ?   ?    6.9680   0.1657      ?      ? 
1 1 1    8    6    2 o   8.2230   0.2134  ?   ?    8.2230   0.2134      ?      ? 
1 1 1    8    6    5 o   20.450   0.2523   20.570   0.3175   20.330   0.3922 0.2361000 0.5046000 
1 1 1    8    6    8 o   16.780   0.2149   16.810   0.3284   16.750   0.2771 0.5172000E-01 0.4297000 
1 1 1    8    6   11 o   11.120   0.1834   10.830   0.2785   11.400   0.2386 -0.5695000 0.3667000 
1 1 1    8    6   14 o   13.030   0.1813   12.910   0.2521   13.150   0.2606 -0.2390000 0.3626000 
1 1 1    8    6   17 o   21.910   0.2912   22.080   0.4523   21.740   0.3668 0.3366000 0.5823000 
1 1 1    8    6   20 o   6.8360   0.2694   7.0210   0.4133   6.6510   0.3455 0.3698000 0.5387000 
1 1 1    8    6   23 o   3.9980   0.6953   4.5710   1.1100   3.4250   0.8384 1.145000 1.391000 
1 1 1    8    6   26 o   1.4120   0.5001   1.5060   0.7680   1.3180   0.6408 0.1882000 1.000000 
1 1 1    8    7  -26 o   1.0710   0.5575  ?   ?    1.0710   0.5575      ?      ? 
1 1 1    8    7  -23 o   3.8730   0.6176   4.2430   0.6926   3.5030   1.0230 0.7400000 1.235000 
1 1 1    8    7  -20 o   4.7600   0.5142   7.4820   0.4798   2.0370   0.9097 5.445000 1.028000 
1 1 1    8    7  -17 o   11.910   0.2946   11.600   0.3476   12.230   0.4756 -0.6337000 0.5891000 
1 1 1    8    7  -14 o   10.150   0.1933   10.120   0.2578   10.180   0.2881 -0.5631000E-01 0.3866000 
1 1 1    8    7  -11 o   9.6010   0.1984   9.5620   0.2918   9.6400   0.2689 -0.7764000E-01 0.3968000 
1 1 1    8    7   -8 o   17.450   0.2290   17.590   0.3588   17.300   0.2848 0.2847000 0.4581000 
1 1 1    8    7   -5 o   6.6990   0.1607   6.7940   0.2576   6.6050   0.1922 0.1890000 0.3214000 
1 1 1    8    7   -2 o   13.380   0.1604   13.360   0.2263   13.400   0.2274 -0.4486000E-01 0.3208000 
1 1 1    8    7    4 o   24.130   0.2905   23.760   0.4455   24.500   0.3730 -0.7360000 0.5811000 
1 1 1    8    7    7 o   8.6830   0.1584   8.6040   0.1936   8.7610   0.2506 -0.1566000 0.3167000 
1 1 1    8    7   10 o   3.4230   0.2759   3.0600   0.3870   3.7870   0.3934 -0.7272000 0.5518000 
1 1 1    8    7   13 o   19.950   0.2335   19.950   0.3290   19.950   0.3315 0.2977000E-02 0.4670000 
1 1 1    8    7   16 f   15.030   0.2041   15.140   0.2856   14.930   0.2917 0.2093000 0.4082000 
1 1 1    8    7   19 o   6.9410   0.2299   6.6790   0.3268   7.2020   0.3235 -0.5233000 0.4598000 
1 1 1    8    7   22 o   7.3420   0.3957   7.5720   0.4877   7.1120   0.6233 0.4603000 0.7914000 
1 1 1    8    7   25 o   1.5890   0.5243   1.4230   0.7162   1.7540   0.7660 -0.3311000 1.049000 
1 1 1    8    8  -24 o   1.5660   0.5306   1.4470   0.6856   1.6860   0.8099 -0.2395000 1.061000 
1 1 1    8    8  -21 o   2.5010   0.6412   2.3440   0.8954   2.6570   0.9180 -0.3126000 1.282000 
1 1 1    8    8  -18 o   5.9220   0.3900   6.3830   0.6400   5.4600   0.4459 0.9223000 0.7801000 
1 1 1    8    8  -15 o   6.5400   0.2320   6.3110   0.3853   6.7690   0.2587 -0.4582000 0.4641000 
1 1 1    8    8  -12 o   4.2440   0.2545   3.8870   0.4351   4.6010   0.2639 -0.7146000 0.5089000 
1 1 1    8    8   -9 o   5.1690   0.1710   5.2490   0.2466   5.0890   0.2370 0.1608000 0.3420000 
1 1 1    8    8   -6 o   10.260   0.1506   10.420   0.2189   10.100   0.2069 0.3158000 0.3012000 
1 1 1    8    8   -3 o   12.230   0.1926   12.290   0.2729   12.170   0.2720 0.1151000 0.3853000 
1 1 1    8    8    0 o   21.390   0.2882   21.150   0.4032   21.620   0.4120 -0.4690000 0.5764000 
1 1 1    8    8    3 o   29.160   0.3466   29.400   0.4407   28.930   0.5350 0.4712000 0.6932000 
1 1 1    8    8    6 o   12.520   0.1598   12.350   0.2214   12.690   0.2304 -0.3385000 0.3196000 
1 1 1    8    8    9 o   15.180   0.1862   15.240   0.2626   15.130   0.2642 0.1080000 0.3725000 
1 1 1    8    8   12 o   15.170   0.2358   15.310   0.3424   15.020   0.3242 0.2973000 0.4716000 
1 1 1    8    8   15 o   7.3980   0.2002   7.1890   0.2943   7.6080   0.2716 -0.4192000 0.4005000 
1 1 1    8    8   18 o   5.4440   0.3251   5.3270   0.4695   5.5610   0.4499 -0.2336000 0.6502000 
1 1 1    8    8   21 o   5.8410   0.3600   5.8070   0.5487   5.8750   0.4662 -0.6804000E-01 0.7201000 
1 1 1    8    8   24 o   1.7470   0.5661   1.6840   0.8219   1.8100   0.7786 -0.1261000 1.132000 
1 1 1    8    9  -25 o   1.3930   0.4947   1.2310   0.6182   1.5560   0.7725 -0.3243000 0.9894000 
1 1 1    8    9  -22 f   3.0490   0.6164   3.8080   0.8062   2.2910   0.9327 1.517000 1.233000 
1 1 1    8    9  -19 o   2.3910   0.5606   1.8050   0.7969   2.9780   0.7886 -1.173000 1.121000 
1 1 1    8    9  -16 o   21.450   0.2865   21.730   0.3741   21.180   0.4341 0.5497000 0.5731000 
1 1 1    8    9  -13 o   2.7670   0.3423   2.7890   0.5219   2.7450   0.4432 0.4336000E-01 0.6847000 
1 1 1    8    9  -10 o   5.1140   0.2027   5.0070   0.2744   5.2210   0.2985 -0.2137000 0.4055000 
1 1 1    8    9   -7 o   4.1330   0.1960   4.2400   0.2718   4.0260   0.2824 0.2145000 0.3920000 
1 1 1    8    9   -4 o   11.800   0.1771   11.010   0.2144   12.590   0.2818 -1.581000 0.3541000 
1 1 1    8    9   -1 o   34.470   0.4064   34.740   0.5171   34.210   0.6272 0.5344000 0.8129000 
1 1 1    8    9    2 o   20.360   0.2533   20.270   0.3165   20.440   0.3955 -0.1711000 0.5065000 
1 1 1    8    9    5 o   26.820   0.2881   26.870   0.4072   26.770   0.4076 0.1018000 0.5761000 
1 1 1    8    9    8 o   17.630   0.2059   17.750   0.2902   17.520   0.2922 0.2376000 0.4119000 
1 1 1    8    9   11 o   8.0870   0.1875   8.1470   0.2225   8.0280   0.3019 0.1191000 0.3751000 
1 1 1    8    9   14 o   18.500   0.2252   18.550   0.3144   18.440   0.3224 0.1050000 0.4503000 
1 1 1    8    9   17 o   2.2380   0.6951  ?   ?    2.2380   0.6951      ?      ? 
1 1 1    8    9   20 o   4.1250   0.3851   4.0540   0.5294   4.1960   0.5593 -0.1419000 0.7701000 
1 1 1    8    9   23 o   2.9150   0.6929   2.7130   0.9310   3.1170   1.0260 -0.4037000 1.386000 
1 1 1    8   10  -23 o   1.6030   0.5297   1.5780   0.7289   1.6270   0.7688 -0.4950000E-01 1.059000 
1 1 1    8   10  -20 o   3.3710   0.5365   3.8780   0.6712   2.8640   0.8372 1.014000 1.073000 
1 1 1    8   10  -17 o   11.270   0.2323   11.210   0.3035   11.340   0.3517 -0.1365000 0.4645000 
1 1 1    8   10  -14 o   8.1840   0.2073   8.1610   0.3332   8.2070   0.2467 -0.4661000E-01 0.4146000 
1 1 1    8   10  -11 o   8.2310   0.1657   8.2270   0.2447   8.2360   0.2235 -0.9283000E-02 0.3314000 
1 1 1    8   10   -8 o   13.760   0.1783   13.890   0.2570   13.630   0.2474 0.2587000 0.3567000 
1 1 1    8   10   -5 o   11.290   0.2227   11.100   0.3878   11.490   0.2191 -0.3856000 0.4454000 
1 1 1    8   10   -2 o   20.470   0.2550   20.070   0.3915   20.870   0.3269 -0.7987000 0.5100000 
1 1 1    8   10    1 o   10.250   0.1585   10.490   0.1993   10.010   0.2464 0.4768000 0.3169000 
1 1 1    8   10    4 o   20.180   0.2245   20.250   0.3181   20.100   0.3169 0.1539000 0.4491000 
1 1 1    8   10    7 o   8.4110   0.1415   8.6130   0.1978   8.2090   0.2024 0.4038000 0.2830000 
1 1 1    8   10   10 o   15.880   0.2253   15.740   0.2749   16.030   0.3571 -0.2846000 0.4507000 
1 1 1    8   10   13 o   13.310   0.2019   13.070   0.2569   13.550   0.3115 -0.4723000 0.4038000 
1 1 1    8   10   16 o   5.3580   0.3642   5.3580   0.3642  ?   ?       ?      ? 
1 1 1    8   10   19 o   6.5440   0.2575   6.8970   0.3420   6.1910   0.3851 0.7062000 0.5150000 
1 1 1    8   10   22 o   3.8970   0.5984   4.1440   0.7444   3.6510   0.9372 0.4932000 1.197000 
1 1 1    8   10   25 o   1.5480   0.5199   1.5360   0.7398   1.5590   0.7307 -0.2358000E-01 1.040000 
1 1 1    8   11  -24 o   1.7090   0.5738   1.7290   0.8156   1.6880   0.8073 0.4130000E-01 1.148000 
1 1 1    8   11  -21 o   2.8320   0.6366   3.3550   0.8177   2.3080   0.9758 1.048000 1.273000 
1 1 1    8   11  -18 o   6.9270   0.3050   7.1460   0.4784   6.7080   0.3784 0.4381000 0.6099000 
1 1 1    8   11  -15 o   5.9170   0.2429   5.7800   0.3875   6.0530   0.2929 -0.2736000 0.4857000 
1 1 1    8   11  -12 o   9.4230   0.1978   9.5200   0.3194   9.3260   0.2333 0.1939000 0.3955000 
1 1 1    8   11   -9 o   8.1090   0.1793   8.1760   0.2355   8.0430   0.2705 0.1333000 0.3587000 
1 1 1    8   11   -6 f   6.0960   0.1526   5.9030   0.2243   6.2890   0.2070 -0.3865000 0.3052000 
1 1 1    8   11   -3 o   14.020   0.1904   14.000   0.2913   14.040   0.2454 -0.4222000E-01 0.3808000 
1 1 1    8   11    0 o   13.770   0.2086   13.600   0.2907   13.940   0.2992 -0.3366000 0.4172000 
1 1 1    8   11    3 f   13.240   0.2007   13.070   0.2693   13.410   0.2976 -0.3398000 0.4014000 
1 1 1    8   11    6 o   4.8230   0.2016   4.6150   0.3309   5.0310   0.2302 -0.4165000 0.4032000 
1 1 1    8   11    9 o   11.080   0.1659   11.140   0.2316   11.010   0.2377 0.1334000 0.3319000 
1 1 1    8   11   12 o   5.7190   0.1934   5.6080   0.2622   5.8310   0.2844 -0.2230000 0.3868000 
1 1 1    8   11   15 o   10.320   0.1980   10.440   0.2549   10.200   0.3030 0.2366000 0.3959000 
1 1 1    8   11   18 o   4.0210   0.5669   4.0210   0.5669  ?   ?       ?      ? 
1 1 1    8   11   21 o   3.3460   0.5579   3.7190   0.6612   2.9730   0.8987 0.7462000 1.116000 
1 1 1    8   11   24 f   2.1410   0.6200   2.3960   0.9476   1.8850   0.7997 0.5105000 1.240000 
1 1 1    8   12  -22 o   3.7500   0.6490   3.6250   0.9491   3.8760   0.8855 -0.2512000 1.298000 
1 1 1    8   12  -19 f   7.2630   0.2845   7.6220   0.4114   6.9040   0.3930 0.7184000 0.5689000 
1 1 1    8   12  -16 o   13.340   0.2479   12.950   0.3951   13.740   0.2996 -0.7866000 0.4959000 
1 1 1    8   12  -13 o   6.7130   0.2150   6.7160   0.3430   6.7090   0.2592 0.7576000E-02 0.4299000 
1 1 1    8   12  -10 o   5.4340   0.1919   5.2960   0.2867   5.5720   0.2550 -0.2766000 0.3837000 
1 1 1    8   12   -7 o   5.0620   0.1804   4.8390   0.2761   5.2840   0.2323 -0.4445000 0.3608000 
1 1 1    8   12   -4 o   24.670   0.3032   25.380   0.3935   23.960   0.4614 1.423000 0.6064000 
1 1 1    8   12   -1 o   12.430   0.2842  ?   ?    12.430   0.2842      ?      ? 
1 1 1    8   12    2 o   15.690   0.2623   15.690   0.2623  ?   ?       ?      ? 
1 1 1    8   12    5 o   15.650   0.1891   15.340   0.2624   15.960   0.2723 -0.6203000 0.3782000 
1 1 1    8   12    8 o   6.2380   0.1611   6.0670   0.2216   6.4090   0.2340 -0.3425000 0.3223000 
1 1 1    8   12   11 o   4.6500   0.2205   4.6490   0.2883   4.6510   0.3338 -0.2521000E-02 0.4411000 
1 1 1    8   12   14 o   8.9550   0.1954   9.0910   0.2465   8.8190   0.3032 0.2722000 0.3907000 
1 1 1    8   12   17 o   14.900   0.2506   14.960   0.3821   14.830   0.3244 0.1335000 0.5012000 
1 1 1    8   12   20 o   5.2180   0.4650   3.7790   0.7325   6.6570   0.5730 -2.878000 0.9300000 
1 1 1    8   12   23 o   1.3220   0.4636   1.3780   0.6896   1.2650   0.6196 0.1126000 0.9271000 
1 1 1    8   13  -23 o   1.8990   0.5743   2.2150   0.8644   1.5830   0.7565 0.6327000 1.149000 
1 1 1    8   13  -20 o   5.6640   0.4516   6.4520   0.4742   4.8770   0.7688 1.574000 0.9033000 
1 1 1    8   13  -17 o   2.7640   0.5124   3.1740   0.7008   2.3550   0.7476 0.8191000 1.025000 
1 1 1    8   13  -14 o   15.110   0.2107   15.150   0.3089   15.070   0.2867 0.7752000E-01 0.4215000 
1 1 1    8   13  -11 o   18.750   0.2267   18.920   0.3261   18.590   0.3151 0.3327000 0.4534000 
1 1 1    8   13   -8 o   12.470   0.1937   12.600   0.2565   12.350   0.2903 0.2568000 0.3874000 
1 1 1    8   13   -5 o   5.2150   0.2094   5.1370   0.3472   5.2940   0.2341 -0.1569000 0.4188000 
1 1 1    8   13   -2 o   17.970   0.2088   17.880   0.2939   18.050   0.2967 -0.1674000 0.4176000 
1 1 1    8   13    1 o   10.520   0.2593   10.520   0.2593  ?   ?       ?      ? 
1 1 1    8   13    4 o   15.870   0.1904   15.930   0.2686   15.820   0.2700 0.1107000 0.3808000 
1 1 1    8   13    7 o   22.030   0.2484   21.990   0.3494   22.080   0.3532 -0.9095000E-01 0.4968000 
1 1 1    8   13   10 o   7.8270   0.3421  ?   ?    7.8270   0.3421      ?      ? 
1 1 1    8   13   13 o   6.5710   0.2108   6.7220   0.2582   6.4200   0.3332 0.3022000 0.4215000 
1 1 1    8   13   16 o   9.5070   0.2775   9.5070   0.2775  ?   ?       ?      ? 
1 1 1    8   13   19 o   6.2380   0.3252   6.5600   0.4721   5.9150   0.4473 0.6458000 0.6504000 
1 1 1    8   13   22 o   2.2220   0.6229   2.4160   0.8954   2.0290   0.8663 0.3866000 1.246000 
1 1 1    8   14  -24 o   1.3280   0.4785   1.2610   0.6475   1.3960   0.7046 -0.1350000 0.9570000 
1 1 1    8   14  -21 o   2.1550   0.6463   1.7800   0.7839   2.5300   1.0280 -0.7497000 1.293000 
1 1 1    8   14  -18 o   7.3210   0.3812   6.4930   0.6382   8.1500   0.4171 -1.658000 0.7624000 
1 1 1    8   14  -15 o   5.4020   0.3188   5.3740   0.5186   5.4290   0.3708 -0.5481000E-01 0.6375000 
1 1 1    8   14  -12 o   11.950   0.2372   11.940   0.3610   11.970   0.3077 -0.2551000E-01 0.4744000 
1 1 1    8   14   -9 o   2.3220   0.3666   2.2810   0.5693   2.3640   0.4620 -0.8334000E-01 0.7332000 
1 1 1    8   14   -6 o   14.680   0.1887   14.770   0.2707   14.580   0.2630 0.1936000 0.3774000 
1 1 1    8   14   -3 o   9.6510   0.1708   9.5030   0.2166   9.7990   0.2642 -0.2964000 0.3417000 
1 1 1    8   14    0 o   8.4570   0.1721   8.3830   0.2373   8.5310   0.2493 -0.1487000 0.3441000 
1 1 1    8   14    3 o   14.600   0.1836   14.460   0.2560   14.730   0.2632 -0.2692000 0.3672000 
1 1 1    8   14    6 o   8.6600   0.1552   8.6520   0.2130   8.6670   0.2258 -0.1503000E-01 0.3104000 
1 1 1    8   14    9 o   8.5750   0.1946   8.4610   0.2501   8.6900   0.2983 -0.2295000 0.3893000 
1 1 1    8   14   12 o   8.0430   0.3157  ?   ?    8.0430   0.3157      ?      ? 
1 1 1    8   14   15 o   14.220   0.2080   14.210   0.2863   14.230   0.3018 -0.1836000E-01 0.4160000 
1 1 1    8   14   18 o   5.7400   0.3164   5.4420   0.4225   6.0380   0.4713 -0.5960000 0.6329000 
1 1 1    8   14   21 o   4.5600   0.5041   3.6580   0.8437   5.4620   0.5519 -1.805000 1.008000 
1 1 1    8   14   24 f   1.2980   0.4621   1.3130   0.6671   1.2820   0.6395 0.3164000E-01 0.9242000 
1 1 1    8   15  -22 o   2.2360   0.6184   2.5710   0.9082   1.9010   0.8396 0.6699000 1.237000 
1 1 1    8   15  -19 o   3.0550   0.6562   3.3910   0.8975   2.7200   0.9576 0.6706000 1.312000 
1 1 1    8   15  -16 o   6.3580   0.2727   6.5330   0.4087   6.1830   0.3611 0.3497000 0.5454000 
1 1 1    8   15  -13 o   4.8600   0.2678   4.8350   0.4192   4.8850   0.3333 -0.5068000E-01 0.5356000 
1 1 1    8   15  -10 o   15.540   0.2037   15.510   0.2940   15.570   0.2820 -0.6896000E-01 0.4074000 
1 1 1    8   15   -7 f   8.1150   0.1848   7.9780   0.2562   8.2520   0.2665 -0.2742000 0.3697000 
1 1 1    8   15   -4 o   12.000   0.1942   12.040   0.2418   11.970   0.3041 0.6968000E-01 0.3885000 
1 1 1    8   15   -1 o   11.420   0.1606   11.590   0.2281   11.250   0.2261 0.3482000 0.3212000 
1 1 1    8   15    2 o   6.7080   0.1927   9.5850   0.2400   3.8310   0.3015 5.754000 0.3853000 
1 1 1    8   15    5 o   9.9400   0.1576   9.8920   0.2193   9.9890   0.2264 -0.9654000E-01 0.3152000 
1 1 1    8   15    8 o   6.5850   0.1919   6.5480   0.2347   6.6230   0.3037 -0.7493000E-01 0.3838000 
1 1 1    8   15   11 o   19.710   0.2799   19.610   0.3909   19.810   0.4006 -0.1953000 0.5597000 
1 1 1    8   15   17 o   12.670   0.2396   12.820   0.2991   12.520   0.3744 0.2931000 0.4792000 
1 1 1    8   15   20 o   2.4370   0.5870   2.7290   0.8176   2.1440   0.8424 0.5843000 1.174000 
1 1 1    8   15   23 o   1.8120   0.5572   1.5780   0.7453   2.0460   0.8285 -0.4675000 1.114000 
1 1 1    8   16  -23 o   2.6850   0.6798   2.3820   0.9019   2.9890   1.0170 -0.6071000 1.360000 
1 1 1    8   16  -20 o   4.3880   0.5115   3.8660   0.8325   4.9100   0.5945 -1.044000 1.023000 
1 1 1    8   16  -17 f   9.9240   0.2443   10.120   0.3691   9.7250   0.3203 0.3987000 0.4887000 
1 1 1    8   16  -14 o   3.8690   0.3880   4.1930   0.5178   3.5440   0.5781 0.6490000 0.7761000 
1 1 1    8   16  -11 o   7.2250   0.2160   7.3590   0.3034   7.0910   0.3076 0.2679000 0.4321000 
1 1 1    8   16   -8 o   6.9090   0.1828   6.7720   0.2782   7.0470   0.2371 -0.2749000 0.3656000 
1 1 1    8   16   -5 o   19.890   0.2638   19.890   0.4135   19.880   0.3276 0.1137000E-01 0.5275000 
1 1 1    8   16   -2 o   16.910   0.2034   16.880   0.2881   16.940   0.2871 -0.5932000E-01 0.4067000 
1 1 1    8   16    1 o   9.9040   0.1504   9.8070   0.2084  10.0000   0.2169 -0.1945000 0.3008000 
1 1 1    8   16    4 o   6.9200   0.1534   6.8660   0.2110   6.9730   0.2228 -0.1063000 0.3068000 
1 1 1    8   16    7 o   5.6810   0.2279   5.1030   0.3772   6.2590   0.2558 -1.156000 0.4558000 
1 1 1    8   16   10 f   22.610   0.2975   22.480   0.3658   22.730   0.4693 -0.2487000 0.5950000 
1 1 1    8   16   13 o   8.8950   0.1955   8.7460   0.2605   9.0440   0.2917 -0.2975000 0.3911000 
1 1 1    8   16   16 o   9.9360   0.2888   9.7600   0.3688   10.110   0.4444 -0.3531000 0.5775000 
1 1 1    8   16   19 o   4.3640   0.4618   4.6520   0.5327   4.0750   0.7545 0.5776000 0.9236000 
1 1 1    8   16   22 f   1.4680   0.5037   1.5640   0.7416   1.3730   0.6818 0.1910000 1.007000 
1 1 1    8   17  -21 o   3.6550   0.5842   3.4200   0.8230   3.8900   0.8295 -0.4700000 1.168000 
1 1 1    8   17  -18 o   7.9550   0.4254   8.3420   0.4750   7.5670   0.7059 0.7754000 0.8508000 
1 1 1    8   17  -15 o   9.2450   0.2268   9.6370   0.3388   8.8540   0.3016 0.7828000 0.4536000 
1 1 1    8   17  -12 o   7.9520   0.2534   7.9860   0.3265   7.9190   0.3878 0.6680000E-01 0.5069000 
1 1 1    8   17   -9 o   11.220   0.2046   11.060   0.3261   11.380   0.2471 -0.3275000 0.4091000 
1 1 1    8   17   -6 o   4.9520   0.2213   4.9690   0.3495   4.9350   0.2716 0.3335000E-01 0.4426000 
1 1 1    8   17   -3 o   9.4710   0.1580   9.3950   0.2218   9.5470   0.2250 -0.1517000 0.3160000 
1 1 1    8   17    0 o   14.870   0.1864   14.710   0.2600   15.030   0.2671 -0.3175000 0.3727000 
1 1 1    8   17    3 o   11.990   0.1981   11.910   0.3128   12.070   0.2430 -0.1605000 0.3961000 
1 1 1    8   17    6 o   11.720   0.1743   11.810   0.2418   11.620   0.2510 0.1948000 0.3485000 
1 1 1    8   17    9 o   6.4750   0.1892   6.6030   0.2593   6.3470   0.2757 0.2555000 0.3785000 
1 1 1    8   17   12 o   19.040   0.2341   19.040   0.3275   19.050   0.3346 -0.8558000E-02 0.4682000 
1 1 1    8   17   15 o   13.670   0.2399   13.740   0.2947   13.600   0.3787 0.1447000 0.4798000 
1 1 1    8   17   18 o   10.420   0.2664   10.870   0.3804   9.9680   0.3731 0.9036000 0.5328000 
1 1 1    8   17   21 o   2.0850   0.5811   1.6390   0.7535   2.5310   0.8848 -0.8920000 1.162000 
1 1 1    8   18  -22 o   1.4480   0.4915   1.4330   0.6813   1.4640   0.7085 -0.3083000E-01 0.9829000 
1 1 1    8   18  -19 o   3.0810   0.6045   3.2830   0.8552   2.8800   0.8546 0.4033000 1.209000 
1 1 1    8   18  -16 o   3.9110   0.4734   4.6730   0.5878   3.1480   0.7423 1.525000 0.9469000 
1 1 1    8   18  -13 o   3.7450   0.4057   3.6940   0.5768   3.7970   0.5706 -0.1038000 0.8114000 
1 1 1    8   18  -10 o   9.2390   0.1905   9.1800   0.2837   9.2980   0.2545 -0.1180000 0.3811000 
1 1 1    8   18   -7 o   5.3130   0.2095   5.2720   0.3123   5.3540   0.2792 -0.8170000E-01 0.4189000 
1 1 1    8   18   -4 o   6.3600   0.1807   6.0010   0.2424   6.7190   0.2680 -0.7185000 0.3614000 
1 1 1    8   18   -1 o   4.0430   0.1896   3.9880   0.2599   4.0980   0.2761 -0.1097000 0.3792000 
1 1 1    8   18    2 o   18.180   0.2154   18.240   0.3039   18.130   0.3053 0.1106000 0.4308000 
1 1 1    8   18    5 o   3.5740   0.2561   3.6920   0.2998   3.4550   0.4154 0.2368000 0.5123000 
1 1 1    8   18    8 o   19.170   0.2316   19.420   0.3289   18.920   0.3261 0.4958000 0.4632000 
1 1 1    8   18   11 o   11.590   0.2032   11.240   0.2983   11.950   0.2759 -0.7161000 0.4063000 
1 1 1    8   18   14 o   11.660   0.2036   11.600   0.2796   11.710   0.2960 -0.1135000 0.4072000 
1 1 1    8   18   17 o   1.8850   0.5482   1.6910   0.7175   2.0780   0.8289 -0.3878000 1.096000 
1 1 1    8   18   20 o   2.6930   0.6529   2.7260   0.9465   2.6610   0.8996 0.6524000E-01 1.306000 
1 1 1    8   19  -20 o   1.5210   0.5104   1.5210   0.7226   1.5210   0.7212 -0.6700000E-04 1.021000 
1 1 1    8   19  -17 o   11.120   0.2815   11.520   0.3775   10.720   0.4176 0.7991000 0.5629000 
1 1 1    8   19  -14 o   14.080   0.2460   14.070   0.3863   14.100   0.3047 -0.3144000E-01 0.4920000 
1 1 1    8   19  -11 o   3.9690   0.4055   3.6970   0.7022   4.2420   0.4058 -0.5451000 0.8110000 
1 1 1    8   19   -8 o   4.6080   0.2726   4.8350   0.3928   4.3800   0.3782 0.4559000 0.5453000 
1 1 1    8   19   -5 o   13.880   0.2167   14.100   0.2696   13.660   0.3395 0.4446000 0.4335000 
1 1 1    8   19   -2 o   21.220   0.2737   20.910   0.3429   21.540   0.4267 -0.6354000 0.5474000 
1 1 1    8   19    1 o   20.210   0.2350   20.300   0.3331   20.130   0.3317 0.1695000 0.4701000 
1 1 1    8   19    4 o   11.830   0.2050   12.920   0.2841   10.740   0.2955 2.188000 0.4099000 
1 1 1    8   19    7 o   16.110   0.2237   15.810   0.3312   16.420   0.3007 -0.6082000 0.4473000 
1 1 1    8   19   10 f   10.210   0.2296   9.7770   0.3672   10.640   0.2758 -0.8637000 0.4593000 
1 1 1    8   19   13 o   5.1150   0.2800   5.4510   0.3688   4.7790   0.4215 0.6729000 0.5601000 
1 1 1    8   19   16 o   8.1760   0.3331   8.4590   0.3503   7.8940   0.5666 0.5648000 0.6661000 
1 1 1    8   19   19 o   2.2760   0.6189   2.2630   0.8850   2.2890   0.8653 -0.2585000E-01 1.238000 
1 1 1    8   19   22 o   1.0920   0.5667  ?   ?    1.0920   0.5667      ?      ? 
1 1 1    8   20  -21 o   1.4220   0.4776   1.6130   0.7310   1.2300   0.6148 0.3830000 0.9552000 
1 1 1    8   20  -18 o   1.7210   0.5508   1.8890   0.8187   1.5540   0.7369 0.3357000 1.102000 
1 1 1    8   20  -15 o   8.3360   0.2811   8.5200   0.4407   8.1530   0.3491 0.3670000 0.5622000 
1 1 1    8   20  -12 o   4.9970   0.5611   5.3800   0.4070   4.6130   1.0460 0.7666000 1.122000 
1 1 1    8   20   -9 o   6.9330   0.2144   6.6480   0.3334   7.2190   0.2698 -0.5707000 0.4288000 
1 1 1    8   20   -6 o   5.8910   0.2139   6.0750   0.3342   5.7080   0.2670 0.3676000 0.4278000 
1 1 1    8   20   -3 o   28.790   0.3174   28.950   0.4509   28.640   0.4468 0.3071000 0.6348000 
1 1 1    8   20    0 o   16.890   0.2083   16.760   0.2919   17.010   0.2973 -0.2537000 0.4167000 
1 1 1    8   20    3 o   18.110   0.3549   17.990   0.5985   18.220   0.3816 -0.2306000 0.7098000 
1 1 1    8   20    6 o   6.9010   0.1944   7.0990   0.2683   6.7020   0.2815 0.3976000 0.3889000 
1 1 1    8   20    9 o   9.2630   0.1882   9.0600   0.2599   9.4660   0.2724 -0.4062000 0.3765000 
1 1 1    8   20   12 o   6.5330   0.2322   6.4060   0.3172   6.6600   0.3392 -0.2539000 0.4644000 
1 1 1    8   20   15 f   6.3960   0.2786   6.4410   0.3689   6.3510   0.4177 0.9089000E-01 0.5572000 
1 1 1    8   20   18 o   1.4410   0.4785   1.5520   0.7034   1.3310   0.6489 0.2202000 0.9570000 
1 1 1    8   20   21 f   1.8400   0.5777   1.5010   0.7393   2.1780   0.8879 -0.6772000 1.155000 
1 1 1    8   21  -19 o   3.2910   0.6438   3.4700   0.8884   3.1110   0.9321 0.3597000 1.288000 
1 1 1    8   21  -16 o   3.0460   1.0720   3.0460   1.0720  ?   ?       ?      ? 
1 1 1    8   21  -13 o   4.1140   0.5143   3.3140   0.9267   4.9140   0.4463 -1.600000 1.029000 
1 1 1    8   21  -10 o   3.8300   0.3498   3.8360   0.5589   3.8240   0.4208 0.1160000E-01 0.6996000 
1 1 1    8   21   -7 o   12.840   0.1914   12.750   0.2753   12.930   0.2660 -0.1821000 0.3828000 
1 1 1    8   21   -4 o   4.5620   0.2156   4.4630   0.3188   4.6610   0.2905 -0.1974000 0.4313000 
1 1 1    8   21   -1 o   19.290   0.2289   19.350   0.3240   19.220   0.3233 0.1266000 0.4577000 
1 1 1    8   21    2 o   22.650   0.2591   22.490   0.3622   22.820   0.3707 -0.3233000 0.5183000 
1 1 1    8   21    5 o   4.8190   0.2984   4.8190   0.2984  ?   ?       ?      ? 
1 1 1    8   21    8 o   5.8170   0.2221   5.7820   0.2994   5.8520   0.3282 -0.7045000E-01 0.4442000 
1 1 1    8   21   11 o   14.010   0.2096   14.130   0.2920   13.890   0.3008 0.2491000 0.4192000 
1 1 1    8   21   14 o   8.4940   0.2702   8.7780   0.4019   8.2100   0.3612 0.5677000 0.5404000 
1 1 1    8   21   17 o   5.1020   0.3902   5.6380   0.4647   4.5650   0.6269 1.073000 0.7803000 
1 1 1    8   21   20 o   1.4020   0.4783   1.3660   0.6636   1.4380   0.6890 -0.7156000E-01 0.9566000 
1 1 1    8   22  -20 o   1.3120   0.4527   1.4290   0.6794   1.1940   0.5984 0.2345000 0.9054000 
1 1 1    8   22  -17 o   2.0670   0.5854   2.3090   0.8724   1.8250   0.7808 0.4845000 1.171000 
1 1 1    8   22  -14 o   7.8760   0.3321   7.2430   0.5663   8.5100   0.3469 -1.267000 0.6641000 
1 1 1    8   22  -11 o   8.6290   0.2330   8.6490   0.3298   8.6100   0.3293 0.3898000E-01 0.4660000 
1 1 1    8   22   -8 o   5.3910   0.2364   5.3350   0.3585   5.4470   0.3081 -0.1128000 0.4727000 
1 1 1    8   22   -5 o   11.570   0.2199   11.600   0.2647   11.540   0.3512 0.6240000E-01 0.4397000 
1 1 1    8   22   -2 o   17.730   0.2380   18.000   0.3112   17.470   0.3603 0.5313000 0.4761000 
1 1 1    8   22    1 o   14.620   0.2087   14.600   0.3111   14.640   0.2781 -0.4250000E-01 0.4173000 
1 1 1    8   22    4 o   9.6970   0.1839   9.6070   0.2348   9.7880   0.2830 -0.1813000 0.3677000 
1 1 1    8   22    7 o   7.9060   0.1965   7.6490   0.2627   8.1640   0.2923 -0.5150000 0.3930000 
1 1 1    8   22   10 o   14.050   0.3051  ?   ?    14.050   0.3051      ?      ? 
1 1 1    8   22   13 o   10.450   0.2516   10.120   0.3850   10.770   0.3241 -0.6455000 0.5032000 
1 1 1    8   22   16 o   3.5690   0.5934   3.6180   0.8630   3.5200   0.8146 0.9871000E-01 1.187000 
1 1 1    8   22   19 o   1.4570   0.4894   1.5770   0.7324   1.3360   0.6495 0.2409000 0.9789000 
1 1 1    8   23  -18 o   1.3910   0.4719   1.4660   0.6873   1.3170   0.6468 0.1489000 0.9438000 
1 1 1    8   23  -15 o   6.2110   0.3253   6.5470   0.4658   5.8750   0.4543 0.6717000 0.6507000 
1 1 1    8   23  -12 o   6.7140   0.3515   6.9480   0.3983   6.4810   0.5792 0.4668000 0.7030000 
1 1 1    8   23   -9 o   6.7520   0.2963   6.7040   0.5105   6.7990   0.3008 -0.9491000E-01 0.5926000 
1 1 1    8   23   -6 o   12.300   0.2304   12.500   0.3784   12.100   0.2630 0.3971000 0.4608000 
1 1 1    8   23   -3 o   4.2300   0.2401   4.4730   0.3128   3.9880   0.3644 0.4852000 0.4803000 
1 1 1    8   23    0 o   3.0410   0.3333   3.8500   0.3806   2.2310   0.5473 1.619000 0.6666000 
1 1 1    8   23    3 o   24.180   0.3174   23.800   0.4927   24.560   0.4003 -0.7614000 0.6348000 
1 1 1    8   23    6 o   15.720   0.2116   15.750   0.2936   15.690   0.3048 0.5954000E-01 0.4232000 
1 1 1    8   23    9 o   4.8590   0.2813   4.8990   0.3698   4.8180   0.4239 0.8111000E-01 0.5625000 
1 1 1    8   23   12 o   8.2500   0.2611   8.2580   0.3241   8.2410   0.4095 0.1620000E-01 0.5222000 
1 1 1    8   23   15 o   1.8770   0.5428   2.1290   0.7989   1.6250   0.7352 0.5039000 1.086000 
1 1 1    8   23   18 o   1.3050   0.4523   1.4590   0.6982   1.1510   0.5753 0.3083000 0.9047000 
1 1 1    8   24  -19 o   1.7120   0.5776   1.5440   0.7496   1.8800   0.8791 -0.3362000 1.155000 
1 1 1    8   24  -16 o   3.8710   0.5575   4.1480   0.6638   3.5940   0.8958 0.5533000 1.115000 
1 1 1    8   24  -13 o   5.4590   0.5867   4.7330   1.1010   6.1860   0.4068 -1.453000 1.173000 
1 1 1    8   24  -10 o   8.5640   0.2910  ?   ?    8.5640   0.2910      ?      ? 
1 1 1    8   24   -7 o   16.440   0.2189   16.360   0.3141   16.530   0.3049 -0.1782000 0.4377000 
1 1 1    8   24   -4 o   6.0660   0.1932   6.1240   0.2821   6.0090   0.2640 0.1155000 0.3863000 
1 1 1    8   24   -1 o   3.7280   0.2574   3.5350   0.3698   3.9220   0.3581 -0.3863000 0.5148000 
1 1 1    8   24    2 o   24.360   0.2800   24.390   0.3932   24.340   0.3988 0.4260000E-01 0.5600000 
1 1 1    8   24    5 o   7.1200   0.1956   7.0010   0.2622   7.2390   0.2903 -0.2385000 0.3912000 
1 1 1    8   24    8 o   7.1340   0.2313   6.8580   0.3138   7.4110   0.3399 -0.5532000 0.4626000 
1 1 1    8   24   11 o   7.5940   0.2751   7.3660   0.3633   7.8220   0.4133 -0.4562000 0.5503000 
1 1 1    8   24   14 o   1.9550   0.5670   2.1750   0.8353   1.7340   0.7670 0.4412000 1.134000 
1 1 1    8   24   17 o   2.1040   0.5703   1.5860   0.7742   2.6210   0.8376 -1.035000 1.141000 
1 1 1    8   25  -17 o   1.6300   0.5386   1.7540   0.7836   1.5070   0.7392 0.2476000 1.077000 
1 1 1    8   25  -14 o   5.5600   0.3334   5.9000   0.4694   5.2200   0.4735 0.6801000 0.6668000 
1 1 1    8   25  -11 o   3.8560   0.4451   3.7640   0.7190   3.9470   0.5247 -0.1830000 0.8901000 
1 1 1    8   25   -8 f   4.8940   0.4946   4.4650   0.5031   5.3240   0.8518 -0.8592000 0.9893000 
1 1 1    8   25   -5 o   5.4820   0.2203   5.6220   0.3208   5.3420   0.3019 0.2800000 0.4405000 
1 1 1    8   25   -2 o   8.2880   0.1773   8.3070   0.2475   8.2700   0.2539 0.3762000E-01 0.3546000 
1 1 1    8   25    1 o   17.720   0.2244   17.430   0.3112   18.020   0.3234 -0.5856000 0.4488000 
1 1 1    8   25    4 o   14.240   0.2024   14.240   0.2773   14.230   0.2950 0.7480000E-02 0.4049000 
1 1 1    8   25    7 o   12.010   0.2077   11.930   0.2854   12.080   0.3018 -0.1468000 0.4154000 
1 1 1    8   25   10 o   5.8500   0.4383   6.1440   0.6055   5.5560   0.6339 0.5877000 0.8766000 
1 1 1    8   25   13 o   2.2500   0.5782   2.1960   0.8243   2.3040   0.8112 -0.1076000 1.156000 
1 1 1    8   25   16 f   4.7230   0.5998  ?   ?    4.7230   0.5998      ?      ? 
1 1 1    8   26  -15 o   3.7880   0.5300   4.8400   0.5375   2.7360   0.9135 2.104000 1.060000 
1 1 1    8   26  -12 o   7.9210   0.2758   8.0080   0.3977   7.8340   0.3823 0.1738000 0.5517000 
1 1 1    8   26   -9 o   8.4320   0.2238   8.3250   0.3373   8.5400   0.2944 -0.2147000 0.4477000 
1 1 1    8   26   -6 o   7.2550   0.3506   7.1020   0.5184   7.4080   0.4722 -0.3062000 0.7012000 
1 1 1    8   26   -3 o   7.0760   0.1869   7.4930   0.2606   6.6590   0.2678 0.8340000 0.3737000 
1 1 1    8   26    0 o   3.3230   0.4467   3.5010   0.4083   3.1460   0.7946 0.3555000 0.8933000 
1 1 1    8   26    3 o   2.5130   0.8999  ?   ?    2.5130   0.8999      ?      ? 
1 1 1    8   26    6 o   3.3130   0.4342   3.6890   0.4651   2.9380   0.7334 0.7514000 0.8685000 
1 1 1    8   26    9 o   2.0630   0.5521   1.9420   0.7389   2.1840   0.8207 -0.2423000 1.104000 
1 1 1    8   26   12 o   2.4770   0.5659   1.9920   0.8080   2.9620   0.7927 -0.9697000 1.132000 
1 1 1    8   26   15 o   2.8340   0.6178   2.5640   0.9444   3.1040   0.7967 -0.5405000 1.236000 
1 1 1    8   27  -16 o   1.7620   0.5517   1.7790   0.7776   1.7460   0.7830 0.3276000E-01 1.103000 
1 1 1    8   27  -13 o   2.8780   0.5743   2.1790   0.9213   3.5770   0.6859 -1.398000 1.149000 
1 1 1    8   27  -10 o   4.1320   0.4610   3.7950   0.8021   4.4680   0.4545 -0.6736000 0.9219000 
1 1 1    8   27   -7 o   8.9130   0.2313   9.1710   0.3683   8.6550   0.2799 0.5162000 0.4626000 
1 1 1    8   27   -4 o   5.6110   0.2217   5.7420   0.3087   5.4800   0.3184 0.2620000 0.4435000 
1 1 1    8   27   -1 o   7.5570   0.1925   7.9190   0.2742   7.1940   0.2704 0.7251000 0.3851000 
1 1 1    8   27    2 o   17.560   0.2494   17.710   0.3231   17.400   0.3800 0.3123000 0.4988000 
1 1 1    8   27    5 o   2.8540   0.4433   3.6540   0.4918   2.0540   0.7376 1.600000 0.8865000 
1 1 1    8   27    8 o   7.9310   0.2893   8.7160   0.3228   7.1460   0.4802 1.570000 0.5786000 
1 1 1    8   27   11 o   2.0320   0.6091   1.7620   0.7643   2.3010   0.9486 -0.5395000 1.218000 
1 1 1    8   27   14 o   2.9780   0.6700   3.0370   0.9348   2.9180   0.9600 0.1193000 1.340000 
1 1 1    8   28  -14 o   2.2080   0.5950   1.9790   0.7757   2.4370   0.9023 -0.4579000 1.190000 
1 1 1    8   28  -11 o   3.1800   0.4964   2.5840   0.8395   3.7750   0.5300 -1.192000 0.9928000 
1 1 1    8   28   -8 o   7.4370   0.2391   7.4510   0.3725   7.4240   0.2999 0.2675000E-01 0.4782000 
1 1 1    8   28   -5 o   9.4140   0.2226   9.3790   0.3288   9.4480   0.3001 -0.6891000E-01 0.4452000 
1 1 1    8   28   -2 o   4.2720   0.2635   3.9760   0.3885   4.5690   0.3560 -0.5927000 0.5269000 
1 1 1    8   28    1 o   13.630   0.2145   13.610   0.3159   13.650   0.2903 -0.3865000E-01 0.4290000 
1 1 1    8   28    4 o   7.2440   0.2161   7.0840   0.2896   7.4040   0.3208 -0.3199000 0.4322000 
1 1 1    8   28    7 o   10.150   0.2489   10.320   0.3622   9.9750   0.3415 0.3454000 0.4978000 
1 1 1    8   28   10 o   2.7550   0.6243   2.5750   0.9758   2.9340   0.7791 -0.3595000 1.249000 
1 1 1    8   28   13 o   3.0900   0.6092   3.6600   0.9053   2.5190   0.8153 1.141000 1.218000 
1 1 1    8   29  -12 o   1.4800   0.4980   1.3110   0.6258   1.6490   0.7749 -0.3372000 0.9961000 
1 1 1    8   29   -9 f   7.1030   0.2641   6.7220   0.3970   7.4840   0.3483 -0.7625000 0.5281000 
1 1 1    8   29   -6 o   1.8020   0.5394   1.8070   0.7152   1.7970   0.8078 0.9607000E-02 1.079000 
1 1 1    8   29   -3 o   5.6980   0.2327   5.3590   0.3575   6.0360   0.2981 -0.6774000 0.4655000 
1 1 1    8   29    0 o   4.3780   0.2840   4.2870   0.3454   4.4700   0.4510 -0.1833000 0.5681000 
1 1 1    8   29    3 o   3.6220   0.6831   3.1050   0.5161   4.1380   1.2650 -1.033000 1.366000 
1 1 1    8   29    6 o   8.9540   0.2391   8.9460   0.3523   8.9610   0.3235 -0.1514000E-01 0.4783000 
1 1 1    8   29    9 o   2.0890   0.5472   2.5630   0.8058   1.6160   0.7404 0.9469000 1.094000 
1 1 1    8   29   12 o   3.2460   0.6054   3.3040   0.9837   3.1880   0.7058 0.1159000 1.211000 
1 1 1    8   30  -13 o   2.7770   0.6253   1.9760   0.8200   3.5770   0.9443 -1.601000 1.251000 
1 1 1    8   30  -10 o   5.7930   0.3323   5.1000   0.5573   6.4860   0.3620 -1.386000 0.6645000 
1 1 1    8   30   -7 o   2.3370   0.5268   1.7820   0.8215   2.8920   0.6598 -1.110000 1.054000 
1 1 1    8   30   -4 o   2.3140   0.4298   2.6990   0.5733   1.9290   0.6405 0.7703000 0.8596000 
1 1 1    8   30   -1 o   1.8260   0.4695   1.8370   0.6621   1.8150   0.6658 0.2190000E-01 0.9390000 
1 1 1    8   30    2 o   3.9550   0.3108   3.7930   0.4471   4.1170   0.4320 -0.3238000 0.6217000 
1 1 1    8   30    5 o   4.5490   0.3045   4.4050   0.4257   4.6920   0.4356 -0.2870000 0.6091000 
1 1 1    8   30    8 o   5.7700   0.3510   5.9140   0.4371   5.6250   0.5492 0.2884000 0.7020000 
1 1 1    8   30   11 o   4.0050   0.5141   4.2250   0.8246   3.7860   0.6141 0.4389000 1.028000 
1 1 1    8   31  -11 o   2.5030   0.5382   2.9940   0.7136   2.0130   0.8058 0.9805000 1.076000 
1 1 1    8   31   -8 o   3.5620   0.4038   3.6320   0.6011   3.4910   0.5393 0.1409000 0.8075000 
1 1 1    8   31   -5 o   1.6750   0.4478   1.5930   0.6359   1.7560   0.6307 -0.1626000 0.8956000 
1 1 1    8   31   -2 o   5.1620   0.2414   6.1900   0.3108   4.1340   0.3695 2.056000 0.4828000 
1 1 1    8   31    1 o   7.9710   0.2024   7.9440   0.2741   7.9980   0.2978 -0.5392000E-01 0.4047000 
1 1 1    8   31    4 o   5.1110   0.2729   5.2680   0.3651   4.9540   0.4058 0.3140000 0.5458000 
1 1 1    8   31    7 o   7.0240   0.2441   6.8880   0.3520   7.1590   0.3384 -0.2717000 0.4882000 
1 1 1    8   31   10 o   2.5750   0.5825   2.1840   0.8727   2.9650   0.7719 -0.7808000 1.165000 
1 1 1    8   32   -9 o   5.2080   0.3297   5.4460   0.4088   4.9710   0.5175 0.4756000 0.6595000 
1 1 1    8   32   -6 o   4.1610   0.2925   4.1530   0.4116   4.1700   0.4156 -0.1769000E-01 0.5849000 
1 1 1    8   32   -3 o   1.8870   0.4131   2.2780   0.6012   1.4960   0.5669 0.7815000 0.8263000 
1 1 1    8   32    0 o   3.8140   0.2966   3.8400   0.3467   3.7880   0.4813 0.5244000E-01 0.5931000 
1 1 1    8   32    3 o   1.7560   0.4989   1.9570   0.6549   1.5540   0.7529 0.4028000 0.9979000 
1 1 1    8   32    6 o   7.8030   0.2330   7.9660   0.3246   7.6400   0.3343 0.3258000 0.4660000 
1 1 1    8   32    9 o   1.2190   0.4233   1.3000   0.6412   1.1380   0.5529 0.1619000 0.8466000 
1 1 1    8   33   -7 o   2.1120   0.5090   2.4420   0.6419   1.7830   0.7900 0.6592000 1.018000 
1 1 1    8   33   -4 f   2.6670   0.3563   3.1790   0.4325   2.1560   0.5664 1.023000 0.7126000 
1 1 1    8   33   -1 o   5.3820   0.1934   5.7940   0.2606   4.9700   0.2857 0.8247000 0.3868000 
1 1 1    8   33    2 o   3.8910   0.2804   4.0270   0.3708   3.7560   0.4206 0.2706000 0.5607000 
1 1 1    8   33    5 o   1.8180   0.4856   1.8910   0.7130   1.7460   0.6594 0.1453000 0.9712000 
1 1 1    8   33    8 o   1.2200   0.4141   1.2320   0.6086   1.2080   0.5616 0.2378000E-01 0.8282000 
1 1 1    8   34   -5 o   3.0690   0.3614   3.3870   0.3654   2.7510   0.6236 0.6360000 0.7228000 
1 1 1    8   34   -2 o   3.0100   0.4791   3.6080   0.3303   2.4110   0.8995 1.198000 0.9582000 
1 1 1    8   34    1 o   7.1260   0.1916   7.5360   0.2689   6.7150   0.2730 0.8214000 0.3832000 
1 1 1    8   34    4 o   3.7200   0.4247   3.9410   0.7135   3.4990   0.4610 0.4418000 0.8495000 
1 1 1    8   34    7 o   1.5890   0.4747   1.4600   0.6878   1.7180   0.6543 -0.2582000 0.9493000 
1 1 1    8   35   -3 o   1.3300   0.4111   1.4470   0.5683   1.2140   0.5942 0.2326000 0.8222000 
1 1 1    8   35    0 o   1.7030   0.4829   1.4450   0.5585   1.9600   0.7880 -0.5147000 0.9659000 
1 1 1    8   35    3 o   4.6360   0.2460   4.7610   0.3938   4.5110   0.2950 0.2499000 0.4920000 
1 1 1    9    1  -25 o   4.7680   0.5548   4.8970   0.5120   4.6400   0.9845 0.2572000 1.110000 
1 1 1    9    1  -22 o   5.4080   0.4517   6.0160   0.4429   4.8010   0.7875 1.214000 0.9035000 
1 1 1    9    1  -19 o   14.440   0.2325   14.290   0.2646   14.590   0.3823 -0.2928000 0.4649000 
1 1 1    9    1  -16 o   22.930   0.2783   23.140   0.3266   22.720   0.4508 0.4183000 0.5567000 
1 1 1    9    1  -13 o   5.3010   0.2229   5.5400   0.3244   5.0630   0.3056 0.4771000 0.4457000 
1 1 1    9    1  -10 o   19.430   0.2723   19.780   0.3929   19.090   0.3773 0.6914000 0.5447000 
1 1 1    9    1   -7 o   26.410   0.3160   26.520   0.4010   26.310   0.4884 0.2158000 0.6319000 
1 1 1    9    1   -4 o   7.6090   0.1958  ?   ?    7.6090   0.1958      ?      ? 
1 1 1    9    1   -1 o   21.270   0.2527   21.310   0.3906   21.230   0.3206 0.7722000E-01 0.5053000 
1 1 1    9    1    2 o   20.880   0.3070   20.980   0.3162   20.770   0.5263 0.2081000 0.6140000 
1 1 1    9    1    5 o   14.630   0.2129   14.780   0.3030   14.470   0.2992 0.3070000 0.4259000 
1 1 1    9    1    8 o   20.640   0.2566   20.710   0.3995   20.580   0.3222 0.1380000 0.5132000 
1 1 1    9    1   11 o   11.150   0.2326   11.160   0.4072   11.140   0.2250 0.2483000E-01 0.4652000 
1 1 1    9    1   14 o   11.440   0.1899   11.360   0.2911   11.520   0.2438 -0.1664000 0.3798000 
1 1 1    9    1   17 o   26.100   0.4543   25.850   0.7495   26.360   0.5136 -0.5030000 0.9086000 
1 1 1    9    1   20 f   7.4790   0.2585   7.5300   0.4047   7.4280   0.3218 0.1018000 0.5170000 
1 1 1    9    1   23 o   5.9230   0.6823   3.6190   1.3100   8.2260   0.3826 -4.608000 1.365000 
1 1 1    9    1   26 o   1.6240   0.5488   1.5770   0.8026   1.6710   0.7488 -0.9394000E-01 1.098000 
1 1 1    9    2  -26 o   1.8100   0.5909   1.7800   0.7697   1.8400   0.8967 -0.5966000E-01 1.182000 
1 1 1    9    2  -23 f   6.6470   0.4680   6.6470   0.4680  ?   ?       ?      ? 
1 1 1    9    2  -20 o   1.5980   0.4962   1.2970   0.5882   1.8990   0.7994 -0.6028000 0.9925000 
1 1 1    9    2  -17 f   19.010   0.3360   19.010   0.3360  ?   ?       ?      ? 
1 1 1    9    2  -14 f   7.6200   0.1860   7.5700   0.2441   7.6690   0.2806 -0.9984000E-01 0.3719000 
1 1 1    9    2  -11 o   7.4260   0.2064   7.3020   0.2200   7.5510   0.3492 -0.2487000 0.4127000 
1 1 1    9    2   -8 o   12.940   0.1825   12.720   0.2824   13.170   0.2314 -0.4542000 0.3651000 
1 1 1    9    2   -5 o   14.620   0.2138   14.500   0.3016   14.730   0.3031 -0.2225000 0.4276000 
1 1 1    9    2   -2 o   29.780   0.3835   28.920   0.5295   30.640   0.5549 -1.725000 0.7670000 
1 1 1    9    2    1 o   23.960   0.3151   24.210   0.4498   23.710   0.4415 0.4937000 0.6302000 
1 1 1    9    2    4 o   14.990   0.2158   15.080   0.3064   14.900   0.3041 0.1839000 0.4317000 
1 1 1    9    2    7 o   10.960   0.1453   11.080   0.2056   10.850   0.2053 0.2241000 0.2905000 
1 1 1    9    2   10 o   11.090   0.2747   11.090   0.2747  ?   ?       ?      ? 
1 1 1    9    2   13 o   8.5730   0.1791   8.4090   0.2765   8.7360   0.2278 -0.3268000 0.3582000 
1 1 1    9    2   16 o   14.710   0.2768   14.450   0.4763   14.970   0.2822 -0.5198000 0.5536000 
1 1 1    9    2   19 o   9.2520   0.2327   9.3370   0.3660   9.1660   0.2873 0.1711000 0.4653000 
1 1 1    9    2   22 o   4.2510   0.5851   3.9490   1.0520   4.5530   0.5129 -0.6033000 1.170000 
1 1 1    9    2   25 o   1.6030   0.5479   1.6650   0.8368   1.5410   0.7075 0.1244000 1.096000 
1 1 1    9    3  -24 o   2.0710   0.6190   2.0420   0.7967   2.0990   0.9477 -0.5699000E-01 1.238000 
1 1 1    9    3  -21 o   6.1310   0.3683   6.7180   0.3784   5.5450   0.6320 1.174000 0.7366000 
1 1 1    9    3  -18 o   15.770   0.2421   15.720   0.3132   15.820   0.3691 -0.9872000E-01 0.4841000 
1 1 1    9    3  -15 o   12.340   0.2039   12.320   0.2635   12.360   0.3112 -0.4718000E-01 0.4078000 
1 1 1    9    3  -12 o   5.1060   0.1877   5.1160   0.2617   5.0960   0.2691 0.1972000E-01 0.3754000 
1 1 1    9    3   -9 o   6.3920   0.1486   6.3260   0.2214   6.4580   0.1981 -0.1323000 0.2971000 
1 1 1    9    3   -6 o   12.320   0.1920   12.350   0.2741   12.300   0.2691 0.5673000E-01 0.3841000 
1 1 1    9    3   -3 o   8.0540   0.1953   7.8620   0.2273   8.2460   0.3176 -0.3839000 0.3906000 
1 1 1    9    3    3 o   8.4830   0.1896  ?   ?    8.4830   0.1896      ?      ? 
1 1 1    9    3    6 o   27.210   0.3260   26.750   0.4016   27.680   0.5136 -0.9321000 0.6520000 
1 1 1    9    3    9 o   10.870   0.1653   11.020   0.2501   10.730   0.2163 0.2869000 0.3307000 
1 1 1    9    3   12 o   7.7470   0.1993   7.8230   0.2713   7.6720   0.2921 0.1505000 0.3987000 
1 1 1    9    3   15 o   4.1710   0.2749   4.1410   0.4431   4.2010   0.3253 -0.6069000E-01 0.5497000 
1 1 1    9    3   18 o   9.3780   0.2520   9.5180   0.3467   9.2380   0.3657 0.2803000 0.5039000 
1 1 1    9    3   21 o   1.6360   0.5013   1.9480   0.7930   1.3250   0.6134 0.6230000 1.003000 
1 1 1    9    3   24 o   2.3050   0.6433   2.2960   0.9600   2.3150   0.8566 -0.1873000E-01 1.287000 
1 1 1    9    4  -25 o   2.1630   0.6338   2.3070   0.8385   2.0190   0.9506 0.2878000 1.268000 
1 1 1    9    4  -22 o   4.8100   0.5239   5.7350   0.6084   3.8850   0.8532 1.850000 1.048000 
1 1 1    9    4  -19 o   4.3730   0.5331   6.2380   0.3734   2.5080   0.9986 3.730000 1.066000 
1 1 1    9    4  -16 o   3.9100   0.4071   4.2170   0.4998   3.6030   0.6428 0.6140000 0.8142000 
1 1 1    9    4  -13 o   4.6100   0.2315   5.0200   0.3432   4.2000   0.3109 0.8205000 0.4631000 
1 1 1    9    4  -10 o   4.6310   0.2011   4.3020   0.2782   4.9600   0.2904 -0.6578000 0.4022000 
1 1 1    9    4   -7 o   23.350   0.2871   23.630   0.4516   23.060   0.3545 0.5731000 0.5741000 
1 1 1    9    4   -4 o   43.190   0.6390   42.660   1.1050   43.730   0.6422 -1.078000 1.278000 
1 1 1    9    4   -1 o   14.140   0.2065   14.380   0.2960   13.890   0.2881 0.4835000 0.4131000 
1 1 1    9    4    2 o   32.600   0.4180   32.610   0.5906   32.590   0.5918 0.2073000E-01 0.8361000 
1 1 1    9    4    5 o   17.890   0.1989   17.960   0.2816   17.820   0.2809 0.1357000 0.3977000 
1 1 1    9    4    8 o   22.010   0.2427   21.830   0.3388   22.190   0.3477 -0.3583000 0.4855000 
1 1 1    9    4   11 o   12.920   0.1705   13.050   0.2408   12.790   0.2413 0.2622000 0.3409000 
1 1 1    9    4   14 o   20.460   0.2381   20.290   0.3323   20.630   0.3410 -0.3390000 0.4761000 
1 1 1    9    4   17 o   3.8060   0.4827   3.0890   0.8952   4.5230   0.3611 -1.434000 0.9653000 
1 1 1    9    4   20 o   5.4400   0.3163   5.4280   0.4915   5.4520   0.3982 -0.2358000E-01 0.6326000 
1 1 1    9    4   23 o   2.3250   0.5760   1.8020   0.8114   2.8480   0.8178 -1.046000 1.152000 
1 1 1    9    4   26 o   2.3040   0.5739   1.4090   0.7222   3.1990   0.8921 -1.790000 1.148000 
1 1 1    9    5  -26 o   1.2210   0.4406   1.0860   0.5496   1.3570   0.6889 -0.2716000 0.8813000 
1 1 1    9    5  -23 o   3.9070   0.6632   4.2580   0.8021   3.5560   1.0560 0.7015000 1.326000 
1 1 1    9    5  -20 o   4.2730   0.5323   6.4530   0.4781   2.0930   0.9511 4.360000 1.065000 
1 1 1    9    5  -17 o   16.440   0.3268   16.430   0.3873   16.450   0.5265 -0.1740000E-01 0.6536000 
1 1 1    9    5  -14 o   17.040   0.2361   17.390   0.3085   16.700   0.3575 0.6848000 0.4721000 
1 1 1    9    5  -11 o   11.940   0.2554   12.070   0.3104   11.810   0.4057 0.2583000 0.5108000 
1 1 1    9    5   -8 f   13.420   0.2086   13.330   0.2970   13.500   0.2930 -0.1616000 0.4172000 
1 1 1    9    5   -5 o   43.460   0.6537   43.760   1.1420   43.150   0.6368 0.6180000 1.307000 
1 1 1    9    5   -2 o   12.940   0.2761   12.940   0.2761  ?   ?       ?      ? 
1 1 1    9    5    1 o   4.0970   0.1954   4.0970   0.1954  ?   ?       ?      ? 
1 1 1    9    5    4 o   10.880   0.1646   10.260   0.2200   11.500   0.2449 -1.245000 0.3291000 
1 1 1    9    5    7 o   9.3910   0.1399   9.3690   0.1966   9.4130   0.1990 -0.4425000E-01 0.2797000 
1 1 1    9    5   10 o   10.100   0.1917   10.150   0.2631   10.050   0.2788 0.9742000E-01 0.3834000 
1 1 1    9    5   13 o   5.9470   0.1956   5.8340   0.3000   6.0610   0.2511 -0.2274000 0.3912000 
1 1 1    9    5   16 o   13.240   0.2091   13.420   0.2688   13.060   0.3203 0.3636000 0.4181000 
1 1 1    9    5   19 o   2.2290   0.5280   2.3580   0.7962   2.1010   0.6938 0.2566000 1.056000 
1 1 1    9    5   22 o   2.8660   0.6753   2.9890   0.9521   2.7440   0.9580 0.2452000 1.351000 
1 1 1    9    5   25 o   2.2030   0.6568   2.2170   1.0050   2.1900   0.8463 0.2728000E-01 1.314000 
1 1 1    9    6  -24 o   2.2220   0.6122   1.4620   0.6875   2.9820   1.0130 -1.520000 1.224000 
1 1 1    9    6  -21 o   7.5240   0.3906   7.5240   0.3906  ?   ?       ?      ? 
1 1 1    9    6  -18 o   5.0290   0.3351   5.3470   0.4905   4.7100   0.4568 0.6369000 0.6703000 
1 1 1    9    6  -15 o   8.8120   0.2114   8.9930   0.3376   8.6320   0.2547 0.3605000 0.4229000 
1 1 1    9    6  -12 o   3.1130   0.2679   3.1530   0.4088   3.0730   0.3464 0.7975000E-01 0.5358000 
1 1 1    9    6   -9 o   12.870   0.1695   12.820   0.2429   12.920   0.2364 -0.1041000 0.3389000 
1 1 1    9    6   -6 o   27.130   0.2917   27.240   0.4150   27.010   0.4099 0.2263000 0.5833000 
1 1 1    9    6   -3 o   20.890   0.2572   20.480   0.3191   21.290   0.4035 -0.8101000 0.5144000 
1 1 1    9    6    3 o   5.8340   0.1466   5.9820   0.2091   5.6860   0.2054 0.2966000 0.2932000 
1 1 1    9    6    6 o   11.500   0.2392   11.780   0.4286   11.230   0.2123 0.5499000 0.4783000 
1 1 1    9    6    9 o   9.1510   0.1454   9.2140   0.2016   9.0890   0.2095 0.1250000 0.2907000 
1 1 1    9    6   12 o   2.8420   0.3435   2.8700   0.5213   2.8140   0.4474 0.5514000E-01 0.6870000 
1 1 1    9    6   15 o   14.110   0.2113   14.130   0.3199   14.100   0.2760 0.2493000E-01 0.4225000 
1 1 1    9    6   18 o   8.5430   0.2335   8.4240   0.3623   8.6620   0.2948 -0.2377000 0.4671000 
1 1 1    9    6   21 o   3.5340   0.5157   3.1820   0.8540   3.8860   0.5783 -0.7042000 1.031000 
1 1 1    9    6   24 o   4.8670   0.4833   4.4570   0.7928   5.2780   0.5530 -0.8210000 0.9666000 
1 1 1    9    7  -25 o   1.2640   0.4509   1.2100   0.6080   1.3180   0.6661 -0.1083000 0.9019000 
1 1 1    9    7  -22 o   2.7830   0.6471   2.5400   0.8727   3.0250   0.9555 -0.4850000 1.294000 
1 1 1    9    7  -19 o   3.7400   0.4886   3.1710   0.7053   4.3080   0.6763 -1.136000 0.9772000 
1 1 1    9    7  -16 o   13.860   0.2064   13.690   0.2976   14.040   0.2861 -0.3509000 0.4129000 
1 1 1    9    7  -13 o   10.110   0.1742   10.100   0.2579   10.110   0.2342 -0.8621000E-02 0.3483000 
1 1 1    9    7  -10 o   11.180   0.1649   11.290   0.2398   11.060   0.2264 0.2299000 0.3298000 
1 1 1    9    7   -7 o   28.460   0.3446   28.720   0.5397   28.200   0.4287 0.5183000 0.6892000 
1 1 1    9    7   -4 o   6.3750   0.2186   6.3720   0.3943   6.3780   0.1890 -0.6310000E-02 0.4372000 
1 1 1    9    7   -1 o   8.3600   0.1640   8.2020   0.2303   8.5180   0.2335 -0.3155000 0.3279000 
1 1 1    9    7    2 o   12.270   0.1901   11.530   0.2592   13.010   0.2781 -1.476000 0.3801000 
1 1 1    9    7    5 o   19.190   0.2418   19.330   0.3783   19.060   0.3011 0.2687000 0.4835000 
1 1 1    9    7    8 o   11.160   0.1666   11.160   0.2150   11.160   0.2546 -0.5788000E-02 0.3333000 
1 1 1    9    7   11 o   10.770   0.1895   10.900   0.2265   10.640   0.3038 0.2541000 0.3790000 
1 1 1    9    7   14 o   16.700   0.2379   16.630   0.2929   16.780   0.3749 -0.1504000 0.4758000 
1 1 1    9    7   17 o   2.4740   0.4370   3.3550   0.5836   1.5930   0.6507 1.763000 0.8741000 
1 1 1    9    7   20 o   3.7230   0.4181   3.7310   0.5790   3.7160   0.6033 0.1549000E-01 0.8362000 
1 1 1    9    7   23 o   3.1320   0.6161   2.6990   0.9494   3.5640   0.7854 -0.8656000 1.232000 
1 1 1    9    8  -23 o   2.0680   0.6278   1.9640   0.8187   2.1720   0.9521 -0.2085000 1.256000 
1 1 1    9    8  -20 o   3.7100   0.5521   3.8450   0.7954   3.5760   0.7661 0.2696000 1.104000 
1 1 1    9    8  -17 o   2.6790   0.4846   1.9070   0.8024   3.4510   0.5436 -1.544000 0.9692000 
1 1 1    9    8  -14 o   19.680   0.2376   19.850   0.3449   19.510   0.3268 0.3482000 0.4751000 
1 1 1    9    8  -11 o   6.9330   0.1877   6.8970   0.2588   6.9690   0.2721 -0.7194000E-01 0.3755000 
1 1 1    9    8   -8 o   16.130   0.1955   16.110   0.2795   16.150   0.2735 -0.4156000E-01 0.3911000 
1 1 1    9    8   -5 o   3.9440   0.1747   3.8730   0.2615   4.0150   0.2317 -0.1423000 0.3493000 
1 1 1    9    8   -2 o   14.390   0.2153   14.250   0.3012   14.520   0.3077 -0.2725000 0.4306000 
1 1 1    9    8    1 o   8.1660   0.1772   8.1660   0.1772  ?   ?       ?      ? 
1 1 1    9    8    4 o   13.170   0.2041   13.240   0.2897   13.090   0.2877 0.1457000 0.4083000 
1 1 1    9    8    7 o   13.400   0.1838   13.400   0.2349   13.400   0.2828 0.2172000E-02 0.3677000 
1 1 1    9    8   10 o   7.7030   0.1842   7.7600   0.2166   7.6460   0.2980 0.1139000 0.3684000 
1 1 1    9    8   13 o   13.780   0.2039   13.970   0.2648   13.600   0.3102 0.3758000 0.4079000 
1 1 1    9    8   16 o   10.810   0.2185   10.830   0.2624   10.790   0.3495 0.4076000E-01 0.4370000 
1 1 1    9    8   19 o   9.0350   0.2171   8.8440   0.3050   9.2260   0.3089 -0.3827000 0.4341000 
1 1 1    9    8   22 o   3.2940   0.5774   3.4510   0.7167   3.1370   0.9055 0.3134000 1.155000 
1 1 1    9    8   25 o   2.2110   0.6310   1.6280   0.8056   2.7940   0.9714 -1.166000 1.262000 
1 1 1    9    9  -24 o   2.2950   0.6620   2.1580   0.8695   2.4320   0.9984 -0.2741000 1.324000 
1 1 1    9    9  -21 o   4.8280   0.5534   5.2840   0.5240   4.3720   0.9749 0.9122000 1.107000 
1 1 1    9    9  -18 o   3.3670   0.6307   3.1190   0.8524   3.6160   0.9299 -0.4967000 1.261000 
1 1 1    9    9  -15 o   14.450   0.2057   14.490   0.3035   14.420   0.2778 0.6992000E-01 0.4115000 
1 1 1    9    9  -12 o   11.520   0.1781   11.590   0.2622   11.460   0.2412 0.1327000 0.3563000 
1 1 1    9    9   -9 o   6.1920   0.1687   6.4770   0.2456   5.9060   0.2314 0.5703000 0.3374000 
1 1 1    9    9   -6 o   12.280   0.1813   12.510   0.2374   12.060   0.2742 0.4425000 0.3627000 
1 1 1    9    9   -3 o   11.690   0.2729   11.690   0.2729  ?   ?       ?      ? 
1 1 1    9    9    0 o   10.730   0.1822   10.970   0.2592   10.490   0.2562 0.4811000 0.3645000 
1 1 1    9    9    3 o   4.5680   0.1864   4.0420   0.2781   5.0940   0.2482 -1.052000 0.3727000 
1 1 1    9    9    6 o   7.7990   0.1484   7.9780   0.1923   7.6210   0.2262 0.3568000 0.2969000 
1 1 1    9    9    9 o   17.380   0.2070   17.230   0.2886   17.530   0.2970 -0.3016000 0.4141000 
1 1 1    9    9   12 f   13.600   0.1857   13.760   0.2595   13.440   0.2656 0.3153000 0.3713000 
1 1 1    9    9   15 o   7.6440   0.2138   7.0410   0.3277   8.2480   0.2746 -1.206000 0.4275000 
1 1 1    9    9   18 o   4.5300   0.4569  ?   ?    4.5300   0.4569      ?      ? 
1 1 1    9    9   21 o   6.1850   0.3340   6.2870   0.4207   6.0830   0.5190 0.2042000 0.6681000 
1 1 1    9    9   24 o   1.9870   0.6079   2.1960   0.9337   1.7780   0.7787 0.4178000 1.216000 
1 1 1    9   10  -25 o   1.1550   0.4223   1.2460   0.6392   1.0640   0.5521 0.1824000 0.8446000 
1 1 1    9   10  -22 o   2.5530   0.6732   2.1710   0.9033   2.9350   0.9985 -0.7639000 1.346000 
1 1 1    9   10  -19 o   2.4840   0.6185   2.5240   0.9447   2.4440   0.7987 0.8082000E-01 1.237000 
1 1 1    9   10  -16 o   15.670   0.2459   16.060   0.3339   15.270   0.3612 0.7881000 0.4919000 
1 1 1    9   10  -13 o   11.710   0.1842   11.690   0.2720   11.730   0.2485 -0.4394000E-01 0.3685000 
1 1 1    9   10  -10 o   17.300   0.2365   17.300   0.3700   17.300   0.2948 -0.4444000E-03 0.4731000 
1 1 1    9   10   -7 o   17.020   0.2046   17.060   0.2938   16.980   0.2847 0.8587000E-01 0.4091000 
1 1 1    9   10   -4 o   23.820   0.3686   23.410   0.6354   24.230   0.3739 -0.8193000 0.7373000 
1 1 1    9   10   -1 o   11.670   0.1744   11.610   0.2716   11.720   0.2188 -0.1091000 0.3488000 
1 1 1    9   10    2 o   21.410   0.2940   21.460   0.4152   21.370   0.4163 0.8224000E-01 0.5879000 
1 1 1    9   10    5 o   8.4160   0.1489   8.5270   0.1984   8.3050   0.2222 0.2224000 0.2978000 
1 1 1    9   10    8 o   4.0480   0.2018   4.1660   0.2662   3.9310   0.3034 0.2355000 0.4036000 
1 1 1    9   10   11 f   17.700   0.2433   17.680   0.3004   17.710   0.3828 -0.2938000E-01 0.4866000 
1 1 1    9   10   14 o   12.880   0.2032   12.640   0.2592   13.120   0.3131 -0.4854000 0.4065000 
1 1 1    9   10   17 o   14.440   0.2442   14.500   0.2947   14.370   0.3894 0.1307000 0.4884000 
1 1 1    9   10   20 o   7.7020   0.2628   7.4290   0.3611   7.9760   0.3819 -0.5469000 0.5256000 
1 1 1    9   10   23 o   2.1130   0.6145   1.9020   0.7870   2.3250   0.9439 -0.4233000 1.229000 
1 1 1    9   11  -23 o   3.2000   0.5632   4.3670   0.6991   2.0340   0.8833 2.334000 1.126000 
1 1 1    9   11  -20 o   4.3480   0.5036   4.4330   0.7753   4.2630   0.6429 0.1705000 1.007000 
1 1 1    9   11  -17 o   4.4490   0.3438   4.3140   0.5446   4.5840   0.4198 -0.2702000 0.6876000 
1 1 1    9   11  -14 o   12.700   0.1981   12.730   0.2929   12.680   0.2669 0.4901000E-01 0.3962000 
1 1 1    9   11  -11 o   3.2210   0.3323   3.0100   0.4642   3.4330   0.4757 -0.4227000 0.6647000 
1 1 1    9   11   -8 o   6.3450   0.1735   6.1730   0.2655   6.5170   0.2233 -0.3441000 0.3469000 
1 1 1    9   11   -5 o   12.340   0.1666   12.200   0.2347   12.480   0.2365 -0.2774000 0.3332000 
1 1 1    9   11   -2 o   17.440   0.2243   17.240   0.2845   17.640   0.3469 -0.4000000 0.4487000 
1 1 1    9   11    1 o   23.090   0.4322   23.090   0.4322  ?   ?       ?      ? 
1 1 1    9   11    4 o   18.630   0.2341   18.700   0.3007   18.560   0.3588 0.1429000 0.4681000 
1 1 1    9   11    7 o   3.6380   0.2120   3.7200   0.2777   3.5560   0.3204 0.1639000 0.4240000 
1 1 1    9   11   10 o   20.930   0.2737   20.810   0.4225   21.060   0.3480 -0.2533000 0.5474000 
1 1 1    9   11   13 o   3.4070   0.3156   3.5810   0.4205   3.2340   0.4707 0.3472000 0.6312000 
1 1 1    9   11   16 o   10.630   0.2687   10.630   0.2687  ?   ?       ?      ? 
1 1 1    9   11   19 o   1.9710   0.5091   1.4510   0.6542   2.4910   0.7802 -1.040000 1.018000 
1 1 1    9   11   22 o   2.0330   0.5767   2.3450   0.8400   1.7200   0.7904 0.6255000 1.153000 
1 1 1    9   12  -24 o   1.8190   0.5723   2.1340   0.8708   1.5040   0.7428 0.6307000 1.145000 
1 1 1    9   12  -21 o   6.5760   0.3449   6.4450   0.5031   6.7070   0.4720 -0.2619000 0.6898000 
1 1 1    9   12  -18 o   8.0580   0.3132   8.1690   0.5248   7.9470   0.3420 0.2219000 0.6264000 
1 1 1    9   12  -15 o   8.1570   0.2324   8.0750   0.3356   8.2390   0.3217 -0.1647000 0.4649000 
1 1 1    9   12  -12 o   2.4270   0.5167   3.0160   0.8618   1.8380   0.5704 1.177000 1.033000 
1 1 1    9   12   -9 o   4.0070   0.2647   3.6600   0.4526   4.3540   0.2745 -0.6942000 0.5294000 
1 1 1    9   12   -6 o   15.810   0.1955   15.960   0.2810   15.660   0.2719 0.3015000 0.3909000 
1 1 1    9   12   -3 f   1.8720   0.3431   1.8080   0.4282   1.9350   0.5362 -0.1268000 0.6862000 
1 1 1    9   12    0 o   4.0980   0.2647   4.0980   0.2647  ?   ?       ?      ? 
1 1 1    9   12    3 o   4.8010   0.1980   4.7570   0.2909   4.8450   0.2687 -0.8771000E-01 0.3960000 
1 1 1    9   12    6 f   17.590   0.2078   17.660   0.2932   17.510   0.2945 0.1558000 0.4156000 
1 1 1    9   12    9 o   14.430   0.1878   14.470   0.2625   14.390   0.2686 0.8550000E-01 0.3755000 
1 1 1    9   12   12 o   17.420   0.2160   17.320   0.3006   17.530   0.3101 -0.2112000 0.4319000 
1 1 1    9   12   15 f   4.5660   0.2657   4.5960   0.3514   4.5370   0.3986 0.5975000E-01 0.5314000 
1 1 1    9   12   18 o   10.960   0.2354   10.740   0.3006   11.190   0.3623 -0.4444000 0.4708000 
1 1 1    9   12   21 o   3.8770   0.4754   4.2060   0.5913   3.5470   0.7446 0.6591000 0.9508000 
1 1 1    9   12   24 o   1.2720   0.4447   1.2450   0.6221   1.2990   0.6358 -0.5451000E-01 0.8895000 
1 1 1    9   13  -22 o   2.1230   0.5813   1.6080   0.7371   2.6380   0.8991 -1.030000 1.163000 
1 1 1    9   13  -19 o   5.7670   0.3854   6.0720   0.5969   5.4630   0.4877 0.6093000 0.7708000 
1 1 1    9   13  -16 o   7.5090   0.2395   7.2030   0.3761   7.8160   0.2966 -0.6133000 0.4790000 
1 1 1    9   13  -13 o   9.2770   0.1941   9.2530   0.2869   9.3020   0.2615 -0.4937000E-01 0.3882000 
1 1 1    9   13  -10 o   4.2010   0.2479   4.1420   0.3873   4.2590   0.3096 -0.1177000 0.4958000 
1 1 1    9   13   -7 o   10.760   0.1675   10.870   0.2445   10.650   0.2290 0.2223000 0.3350000 
1 1 1    9   13   -4 o   7.1420   0.2793  ?   ?    7.1420   0.2793      ?      ? 
1 1 1    9   13   -1 o   17.710   0.2074   17.230   0.2857   18.190   0.3007 -0.9612000 0.4148000 
1 1 1    9   13    2 o   3.4520   0.2152   3.1410   0.2615   3.7630   0.3418 -0.6224000 0.4303000 
1 1 1    9   13    5 o   21.850   0.2463   21.980   0.3489   21.720   0.3477 0.2626000 0.4926000 
1 1 1    9   13    8 o   4.6170   0.1998   4.9600   0.2520   4.2750   0.3102 0.6844000 0.3997000 
1 1 1    9   13   11 o   9.1370   0.1744   9.2530   0.2359   9.0210   0.2568 0.2317000 0.3487000 
1 1 1    9   13   14 o   15.660   0.2105   15.540   0.2898   15.770   0.3055 -0.2263000 0.4211000 
1 1 1    9   13   17 f   9.1430   0.2560   9.5360   0.3830   8.7510   0.3398 0.7851000 0.5120000 
1 1 1    9   13   20 o   2.3350   0.5521   2.9480   0.7858   1.7230   0.7756 1.225000 1.104000 
1 1 1    9   13   23 o   1.3690   0.4805   1.5650   0.7668   1.1740   0.5793 0.3902000 0.9611000 
1 1 1    9   14  -23 o   1.3350   0.4650   1.1420   0.5705   1.5290   0.7344 -0.3865000 0.9299000 
1 1 1    9   14  -20 o   2.7590   0.5865   2.2320   0.8807   3.2870   0.7748 -1.055000 1.173000 
1 1 1    9   14  -17 o   4.4750   0.3841   4.5020   0.5933   4.4480   0.4879 0.5370000E-01 0.7681000 
1 1 1    9   14  -14 o   3.0900   0.4947   2.9930   0.8478   3.1880   0.5100 -0.1950000 0.9894000 
1 1 1    9   14  -11 o   15.400   0.2313   15.350   0.3644   15.450   0.2849 -0.1003000 0.4625000 
1 1 1    9   14   -8 o   15.900   0.2256   15.620   0.3502   16.180   0.2843 -0.5593000 0.4511000 
1 1 1    9   14   -5 o   10.320   0.1661   10.170   0.2385   10.470   0.2312 -0.3028000 0.3322000 
1 1 1    9   14   -2 o   1.8030   0.3805   1.7090   0.5630   1.8980   0.5120 -0.1888000 0.7610000 
1 1 1    9   14    1 o   14.400   0.2062   14.320   0.2513   14.490   0.3269 -0.1761000 0.4123000 
1 1 1    9   14    4 o   16.250   0.1962   16.120   0.2734   16.390   0.2816 -0.2676000 0.3925000 
1 1 1    9   14    7 o   4.3080   0.2032   4.3530   0.2803   4.2630   0.2943 0.8933000E-01 0.4064000 
1 1 1    9   14   10 o   18.320   0.3426   18.510   0.6092   18.130   0.3139 0.3751000 0.6853000 
1 1 1    9   14   16 o   7.9120   0.4159   6.0070   0.3997   9.8180   0.7294 -3.811000 0.8317000 
1 1 1    9   14   19 o   3.8080   0.5110   3.7070   0.7446   3.9100   0.7002 -0.2024000 1.022000 
1 1 1    9   14   22 o   2.3620   0.6307   2.2670   0.8958   2.4570   0.8880 -0.1893000 1.261000 
1 1 1    9   15  -21 o   1.9460   0.5790   1.6560   0.7749   2.2350   0.8604 -0.5794000 1.158000 
1 1 1    9   15  -18 o   6.4860   0.5064   6.2990   0.9270   6.6730   0.4079 -0.3733000 1.013000 
1 1 1    9   15  -15 o   5.7800   0.4091  ?   ?    5.7800   0.4091      ?      ? 
1 1 1    9   15  -12 o   9.6030   0.2693  ?   ?    9.6030   0.2693      ?      ? 
1 1 1    9   15   -9 o   5.5660   0.2391   5.3380   0.3235   5.7950   0.3522 -0.4575000 0.4782000 
1 1 1    9   15   -6 o   22.610   0.2569   22.580   0.3648   22.630   0.3619 -0.5453000E-01 0.5139000 
1 1 1    9   15   -3 o   11.190   0.1894   11.250   0.2320   11.130   0.2993 0.1190000 0.3787000 
1 1 1    9   15    0 o   12.290   0.1662   12.250   0.2320   12.330   0.2382 -0.7673000E-01 0.3325000 
1 1 1    9   15    3 o   8.7730   0.1783   8.6170   0.2819   8.9300   0.2184 -0.3127000 0.3566000 
1 1 1    9   15    6 o   19.500   0.2283   19.470   0.3201   19.530   0.3256 -0.5717000E-01 0.4566000 
1 1 1    9   15    9 o   4.0920   0.3874  ?   ?    4.0920   0.3874      ?      ? 
1 1 1    9   15   12 o   16.630   0.2157   16.540   0.2992   16.720   0.3108 -0.1748000 0.4314000 
1 1 1    9   15   15 o   2.7190   0.4796   2.7770   0.6156   2.6610   0.7356 0.1155000 0.9592000 
1 1 1    9   15   18 f   2.3070   0.5808   2.2360   0.7923   2.3780   0.8496 -0.1415000 1.162000 
1 1 1    9   15   21 o   2.3860   0.6051   2.6840   0.8308   2.0870   0.8800 0.5965000 1.210000 
1 1 1    9   16  -22 o   1.4950   0.5054   1.4830   0.7034   1.5080   0.7259 -0.2525000E-01 1.011000 
1 1 1    9   16  -19 o   2.3130   0.5986   2.5120   0.8700   2.1140   0.8223 0.3987000 1.197000 
1 1 1    9   16  -16 f   3.9570   0.5221   3.3860   0.9239   4.5280   0.4867 -1.143000 1.044000 
1 1 1    9   16  -13 o   10.760   0.2854  ?   ?    10.760   0.2854      ?      ? 
1 1 1    9   16  -10 o   18.070   0.2492   17.890   0.3213   18.240   0.3810 -0.3431000 0.4984000 
1 1 1    9   16   -7 o   9.8070   0.1941   9.5560   0.3077   10.060   0.2367 -0.5017000 0.3882000 
1 1 1    9   16   -4 o   14.800   0.2173   14.910   0.2722   14.690   0.3388 0.2229000 0.4346000 
1 1 1    9   16   -1 o   2.1370   0.3789   2.0120   0.5319   2.2610   0.5398 -0.2489000 0.7578000 
1 1 1    9   16    2 o   22.900   0.2940   22.780   0.3623   23.020   0.4632 -0.2414000 0.5881000 
1 1 1    9   16    5 o   4.5860   0.1924   4.7650   0.2538   4.4070   0.2893 0.3581000 0.3849000 
1 1 1    9   16    8 o   18.890   0.2280   18.770   0.3185   19.010   0.3262 -0.2398000 0.4559000 
1 1 1    9   16   11 o   31.110   0.3427   31.130   0.4821   31.100   0.4871 0.2600000E-01 0.6854000 
1 1 1    9   16   14 o   14.290   0.2124   14.360   0.2897   14.210   0.3106 0.1469000 0.4247000 
1 1 1    9   16   17 o   6.5750   0.2929   7.0660   0.3583   6.0830   0.4634 0.9825000 0.5858000 
1 1 1    9   16   20 o   2.3090   0.5303   1.2910   0.6202   3.3260   0.8604 -2.035000 1.061000 
1 1 1    9   16   23 o   1.0980   0.5675  ?   ?    1.0980   0.5675      ?      ? 
1 1 1    9   17  -20 o   1.8650   0.5795   1.5870   0.7327   2.1420   0.8981 -0.5547000 1.159000 
1 1 1    9   17  -17 o   6.0450   0.3577   5.8330   0.5798   6.2580   0.4190 -0.4248000 0.7154000 
1 1 1    9   17  -14 o   10.120   0.2919  ?   ?    10.120   0.2919      ?      ? 
1 1 1    9   17  -11 o   11.340   0.2372   11.260   0.3858   11.430   0.2761 -0.1680000 0.4744000 
1 1 1    9   17   -8 o   15.340   0.2253   14.990   0.3491   15.680   0.2849 -0.6930000 0.4506000 
1 1 1    9   17   -5 o   18.040   0.2708   18.090   0.3935   17.990   0.3721 0.9500000E-01 0.5416000 
1 1 1    9   17   -2 o   6.9630   0.1592   6.8000   0.2238   7.1270   0.2264 -0.3274000 0.3183000 
1 1 1    9   17    1 o   6.7690   0.2127   6.7690   0.2127  ?   ?       ?      ? 
1 1 1    9   17    4 o   11.330   0.1678   11.140   0.2309   11.530   0.2436 -0.3855000 0.3357000 
1 1 1    9   17    7 o   27.760   0.3459   27.560   0.4293   27.950   0.5424 -0.3852000 0.6917000 
1 1 1    9   17   10 o   12.460   0.2319   12.570   0.3427   12.340   0.3124 0.2321000 0.4637000 
1 1 1    9   17   16 o   9.0730   0.2848   9.4570   0.4166   8.6880   0.3885 0.7690000 0.5696000 
1 1 1    9   17   19 o   3.2990   0.5356   4.1940   0.6130   2.4030   0.8786 1.792000 1.071000 
1 1 1    9   17   22 o   1.3920   0.4868   1.4010   0.6997   1.3820   0.6769 0.1970000E-01 0.9735000 
1 1 1    9   18  -21 o   1.4190   0.4802   1.6120   0.7402   1.2270   0.6118 0.3845000 0.9604000 
1 1 1    9   18  -18 o   3.2070   0.6868   2.7910   1.0090   3.6220   0.9324 -0.8311000 1.374000 
1 1 1    9   18  -15 o   9.4000   0.2614   9.4030   0.4154   9.3970   0.3175 0.5681000E-02 0.5229000 
1 1 1    9   18  -12 o   15.620   0.2523   15.140   0.3988   16.110   0.3093 -0.9710000 0.5047000 
1 1 1    9   18   -9 o   6.0560   0.2163   6.0790   0.3263   6.0320   0.2839 0.4710000E-01 0.4325000 
1 1 1    9   18   -6 o   7.4440   0.1808   7.5310   0.2651   7.3560   0.2460 0.1750000 0.3616000 
1 1 1    9   18   -3 o   13.750   0.1855   13.650   0.2616   13.850   0.2629 -0.2030000 0.3709000 
1 1 1    9   18    0 o   17.060   0.2069   17.000   0.2902   17.120   0.2950 -0.1205000 0.4138000 
1 1 1    9   18    3 o   15.860   0.2304   16.040   0.3655   15.680   0.2807 0.3651000 0.4609000 
1 1 1    9   18    6 o   23.950   0.3069   23.730   0.3810   24.180   0.4813 -0.4463000 0.6139000 
1 1 1    9   18    9 o   5.5990   0.2988   5.5990   0.2988  ?   ?       ?      ? 
1 1 1    9   18   15 o   12.510   0.2747   12.900   0.3825   12.120   0.3942 0.7728000 0.5493000 
1 1 1    9   18   18 o   1.7370   0.5329   1.7200   0.7377   1.7530   0.7693 -0.3323000E-01 1.066000 
1 1 1    9   18   21 o   2.2570   0.6289   2.4250   0.9172   2.0890   0.8605 0.3359000 1.258000 
1 1 1    9   19  -19 o   1.6130   0.5118   1.8480   0.7845   1.3780   0.6574 0.4696000 1.024000 
1 1 1    9   19  -16 o   5.5310   0.4528  ?   ?    5.5310   0.4528      ?      ? 
1 1 1    9   19  -13 o   12.060   0.2406   11.940   0.3782   12.180   0.2974 -0.2405000 0.4812000 
1 1 1    9   19  -10 o   11.550   0.2359   11.580   0.3880   11.510   0.2684 0.6970000E-01 0.4718000 
1 1 1    9   19   -7 o   13.100   0.2103   12.910   0.2737   13.280   0.3194 -0.3754000 0.4206000 
1 1 1    9   19   -4 o   19.450   0.2879   19.510   0.4013   19.390   0.4129 0.1274000 0.5758000 
1 1 1    9   19   -1 o   7.2800   0.1812   7.1320   0.2302   7.4280   0.2799 -0.2957000 0.3624000 
1 1 1    9   19    2 o   19.680   0.2661   19.740   0.3262   19.610   0.4205 0.1356000 0.5321000 
1 1 1    9   19    5 o   7.5720   0.1930   7.7740   0.2860   7.3710   0.2594 0.4025000 0.3861000 
1 1 1    9   19    8 f   16.460   0.2145   16.390   0.2951   16.530   0.3115 -0.1431000 0.4291000 
1 1 1    9   19   11 o   2.3700   0.4533   2.7760   0.5678   1.9640   0.7067 0.8120000 0.9065000 
1 1 1    9   19   14 f   10.290   0.2443   10.350   0.2896   10.240   0.3936 0.1068000 0.4887000 
1 1 1    9   19   17 f   2.6650   0.6002   2.8730   0.7818   2.4560   0.9108 0.4170000 1.200000 
1 1 1    9   19   20 o   1.8920   0.5712   1.8710   0.7817   1.9130   0.8332 -0.4195000E-01 1.142000 
1 1 1    9   20  -20 o   1.4810   0.4920   1.5430   0.7073   1.4180   0.6842 0.1252000 0.9841000 
1 1 1    9   20  -17 o   2.1210   0.5890   2.0650   0.8521   2.1780   0.8135 -0.1128000 1.178000 
1 1 1    9   20  -14 o   9.9030   0.3027   9.3870   0.5188   10.420   0.3120 -1.033000 0.6054000 
1 1 1    9   20  -11 o   10.290   0.2055   10.250   0.3105   10.330   0.2693 -0.7791000E-01 0.4110000 
1 1 1    9   20   -8 o   12.770   0.1970   12.530   0.2826   13.000   0.2744 -0.4757000 0.3939000 
1 1 1    9   20   -5 o   11.540   0.2280   11.620   0.3493   11.460   0.2932 0.1569000 0.4561000 
1 1 1    9   20   -2 o   22.290   0.3497   22.200   0.5979   22.380   0.3630 -0.1858000 0.6995000 
1 1 1    9   20    1 o   19.400   0.2588   18.940   0.3190   19.860   0.4077 -0.9196000 0.5177000 
1 1 1    9   20    4 o   17.800   0.3126   17.980   0.4945   17.610   0.3826 0.3697000 0.6253000 
1 1 1    9   20    7 o   5.8040   0.2186   5.7320   0.2860   5.8750   0.3306 -0.1436000 0.4371000 
1 1 1    9   20   10 o   10.490   0.2649   10.740   0.3667   10.240   0.3823 0.5079000 0.5297000 
1 1 1    9   20   13 o   3.1450   0.4636   3.6940   0.5319   2.5960   0.7595 1.099000 0.9273000 
1 1 1    9   20   16 o   2.0040   0.5787   1.8350   0.8167   2.1730   0.8201 -0.3380000 1.157000 
1 1 1    9   20   19 o   3.2550   0.5812   3.3970   0.7510   3.1130   0.8872 0.2846000 1.162000 
1 1 1    9   21  -18 o   1.8490   0.5732   1.6710   0.7551   2.0280   0.8626 -0.3564000 1.146000 
1 1 1    9   21  -15 o   3.2620   0.5857   2.6130   0.9313   3.9100   0.7105 -1.297000 1.171000 
1 1 1    9   21  -12 o   15.140   0.2859   15.080   0.3948   15.200   0.4135 -0.1183000 0.5717000 
1 1 1    9   21   -9 o   8.7580   0.2060   8.6120   0.3074   8.9040   0.2743 -0.2922000 0.4120000 
1 1 1    9   21   -6 o   10.740   0.1867   10.700   0.2714   10.780   0.2563 -0.8225000E-01 0.3733000 
1 1 1    9   21   -3 o   22.050   0.2816   22.320   0.3658   21.770   0.4283 0.5522000 0.5632000 
1 1 1    9   21    0 o   14.590   0.2082   14.350   0.3089   14.830   0.2793 -0.4785000 0.4164000 
1 1 1    9   21    3 o   21.730   0.2797   21.640   0.3564   21.820   0.4312 -0.1741000 0.5594000 
1 1 1    9   21    6 o   4.9750   0.2326   4.9480   0.3287   5.0020   0.3291 -0.5395000E-01 0.4652000 
1 1 1    9   21    9 o   8.3310   0.2033   8.3870   0.2758   8.2760   0.2988 0.1112000 0.4067000 
1 1 1    9   21   12 o   11.840   0.2114   11.770   0.2924   11.920   0.3054 -0.1423000 0.4228000 
1 1 1    9   21   15 o   6.6730   0.3176   7.0140   0.4396   6.3330   0.4585 0.6813000 0.6352000 
1 1 1    9   21   18 o   5.3560   0.4238   6.4930   0.4391   4.2200   0.7251 2.273000 0.8477000 
1 1 1    9   22  -19 o   2.0960   0.5838   2.6730   0.9241   1.5190   0.7137 1.154000 1.168000 
1 1 1    9   22  -16 o   4.8610   0.4159   4.6410   0.6673   5.0800   0.4966 -0.4392000 0.8318000 
1 1 1    9   22  -13 o   3.9030   0.4428   3.7130   0.6996   4.0930   0.5432 -0.3802000 0.8857000 
1 1 1    9   22  -10 o   11.500   0.2078   11.030   0.3066   11.960   0.2806 -0.9329000 0.4156000 
1 1 1    9   22   -7 f   5.1990   0.2458   5.4580   0.3533   4.9410   0.3418 0.5172000 0.4916000 
1 1 1    9   22   -4 f   13.950   0.2328   14.010   0.2806   13.890   0.3716 0.1239000 0.4656000 
1 1 1    9   22   -1 o   4.0340   0.2417   4.0730   0.3320   3.9950   0.3515 0.7822000E-01 0.4835000 
1 1 1    9   22    2 o   9.8970   0.2215   9.7490   0.2366   10.050   0.3746 -0.2962000 0.4431000 
1 1 1    9   22    5 o   18.350   0.2285   18.360   0.3196   18.340   0.3266 0.2281000E-01 0.4569000 
1 1 1    9   22    8 o   14.510   0.2089   14.450   0.2849   14.570   0.3057 -0.1226000 0.4179000 
1 1 1    9   22   11 o   10.640   0.2150   10.690   0.2996   10.590   0.3085 0.9678000E-01 0.4300000 
1 1 1    9   22   14 o   2.0000   0.5341   1.4040   0.6552   2.5950   0.8436 -1.191000 1.068000 
1 1 1    9   22   17 o   2.3450   0.5980   2.2550   0.8187   2.4350   0.8719 -0.1792000 1.196000 
1 1 1    9   22   20 o   1.1190   0.5820  ?   ?    1.1190   0.5820      ?      ? 
1 1 1    9   23  -17 o   1.6500   0.5487   1.7440   0.8415   1.5560   0.7043 0.1885000 1.097000 
1 1 1    9   23  -14 o   4.4450   0.4161   4.4380   0.5987   4.4520   0.5780 -0.1426000E-01 0.8322000 
1 1 1    9   23  -11 o   2.1920   0.5323   1.8960   0.8147   2.4880   0.6854 -0.5917000 1.065000 
1 1 1    9   23   -8 o   10.050   0.2042   10.310   0.2949   9.7850   0.2825 0.5272000 0.4083000 
1 1 1    9   23   -5 o   8.1670   0.2451   8.2640   0.4166   8.0700   0.2582 0.1939000 0.4901000 
1 1 1    9   23   -2 o   14.920   0.2015   14.900   0.2858   14.950   0.2840 -0.4800000E-01 0.4030000 
1 1 1    9   23    1 f   12.370   0.1864   12.490   0.2600   12.250   0.2673 0.2391000 0.3728000 
1 1 1    9   23    4 o   3.8740   0.2759   4.0200   0.3464   3.7280   0.4295 0.2919000 0.5518000 
1 1 1    9   23    7 o   21.850   0.2629   21.820   0.3678   21.880   0.3758 -0.5949000E-01 0.5258000 
1 1 1    9   23   10 o   7.4330   0.4744  ?   ?    7.4330   0.4744      ?      ? 
1 1 1    9   23   13 o   2.7610   0.5613   3.0690   0.7562   2.4540   0.8297 0.6150000 1.123000 
1 1 1    9   23   16 o   4.5670   0.4829   4.6990   0.7261   4.4340   0.6370 0.2648000 0.9659000 
1 1 1    9   23   19 o   1.2570   0.4389   1.2250   0.6130   1.2890   0.6282 -0.6403000E-01 0.8777000 
1 1 1    9   24  -18 o   1.6310   0.5305   1.8420   0.8042   1.4200   0.6922 0.4217000 1.061000 
1 1 1    9   24  -15 o   2.0780   0.5551   2.3790   0.8291   1.7770   0.7383 0.6025000 1.110000 
1 1 1    9   24  -12 o   3.3750   0.9014  ?   ?    3.3750   0.9014      ?      ? 
1 1 1    9   24   -9 o   6.0620   0.2918   5.8020   0.4530   6.3230   0.3678 -0.5210000 0.5835000 
1 1 1    9   24   -6 f   2.0220   0.4791   2.2190   0.7006   1.8260   0.6536 0.3928000 0.9581000 
1 1 1    9   24   -3 o   11.200   0.1867   11.220   0.2624   11.180   0.2657 0.4542000E-01 0.3734000 
1 1 1    9   24    0 o   18.230   0.2274   18.120   0.3197   18.350   0.3234 -0.2284000 0.4547000 
1 1 1    9   24    3 o   23.890   0.3195   23.640   0.4988   24.140   0.3995 -0.4937000 0.6391000 
1 1 1    9   24    6 o   17.350   0.2276   17.400   0.3170   17.310   0.3266 0.8779000E-01 0.4551000 
1 1 1    9   24    9 o   6.4760   0.3389   6.9390   0.3235   6.0120   0.5957 0.9266000 0.6778000 
1 1 1    9   24   12 f   8.2180   0.2830   8.3670   0.4265   8.0700   0.3721 0.2971000 0.5660000 
1 1 1    9   24   15 o   3.0790   0.5680   3.1670   0.7625   2.9910   0.8422 0.1759000 1.136000 
1 1 1    9   24   18 o   1.5150   0.5101   1.4380   0.6968   1.5920   0.7451 -0.1541000 1.020000 
1 1 1    9   25  -16 o   3.3470   0.5417   3.1550   0.7812   3.5390   0.7505 -0.3839000 1.083000 
1 1 1    9   25  -13 o   6.6290   0.2879   6.8240   0.4336   6.4340   0.3788 0.3904000 0.5757000 
1 1 1    9   25  -10 o   9.1420   0.3072   8.7130   0.5327   9.5710   0.3060 -0.8586000 0.6143000 
1 1 1    9   25   -7 o   6.0820   0.2498   6.3810   0.3685   5.7820   0.3375 0.5998000 0.4997000 
1 1 1    9   25   -4 o   7.6240   0.2631   7.6740   0.2825   7.5750   0.4439 0.9891000E-01 0.5262000 
1 1 1    9   25   -1 o   4.4460   0.3739   4.1180   0.6576   4.7730   0.3558 -0.6552000 0.7477000 
1 1 1    9   25    2 o   15.210   0.2472   15.190   0.2882   15.240   0.4016 -0.4882000E-01 0.4943000 
1 1 1    9   25    5 o   9.2750   0.1975   9.1990   0.2635   9.3520   0.2941 -0.1527000 0.3949000 
1 1 1    9   25    8 o   3.4210   0.4509   3.3970   0.5779   3.4450   0.6923 -0.4736000E-01 0.9019000 
1 1 1    9   25   11 o   7.4340   0.2984   7.8620   0.4312   7.0070   0.4126 0.8557000 0.5968000 
1 1 1    9   25   14 o   5.4110   0.3780   5.2600   0.5086   5.5610   0.5592 -0.3004000 0.7559000 
1 1 1    9   25   17 o   1.3640   0.4651   1.4110   0.6830   1.3170   0.6316 0.9364000E-01 0.9303000 
1 1 1    9   26  -14 o   3.3440   0.5186   3.7120   0.6973   2.9760   0.7678 0.7368000 1.037000 
1 1 1    9   26  -11 o   5.4180   0.3693   4.7800   0.5984   6.0550   0.4330 -1.275000 0.7387000 
1 1 1    9   26   -8 o   9.0000   0.2428   9.0110   0.3911   8.9900   0.2879 0.2078000E-01 0.4856000 
1 1 1    9   26   -5 o   5.7010   0.3584   6.1270   0.3296   5.2740   0.6365 0.8532000 0.7168000 
1 1 1    9   26   -2 o   6.3200   0.2122   6.2910   0.2967   6.3490   0.3035 -0.5814000E-01 0.4244000 
1 1 1    9   26    1 o   9.1350   0.1896   9.1840   0.2576   9.0860   0.2783 0.9864000E-01 0.3793000 
1 1 1    9   26    4 o   9.9070   0.2596   10.470   0.2609   9.3410   0.4488 1.132000 0.5192000 
1 1 1    9   26    7 o   7.2500   0.3250   7.3270   0.3402   7.1740   0.5540 0.1526000 0.6501000 
1 1 1    9   26   10 o   3.6630   0.7040   3.0760   1.2210   4.2510   0.7008 -1.175000 1.408000 
1 1 1    9   26   13 o   1.5860   0.5352   1.8060   0.8511   1.3660   0.6490 0.4400000 1.070000 
1 1 1    9   26   16 o   1.8570   0.5782   1.8110   0.8277   1.9030   0.8076 -0.9237000E-01 1.156000 
1 1 1    9   27  -15 o   1.4130   0.4644   1.3660   0.6389   1.4590   0.6743 -0.9292000E-01 0.9289000 
1 1 1    9   27  -12 o   1.5770   0.5167   1.4290   0.6724   1.7250   0.7847 -0.2966000 1.033000 
1 1 1    9   27   -9 o   5.8000   0.3232   5.4690   0.5359   6.1310   0.3614 -0.6622000 0.6464000 
1 1 1    9   27   -6 o   9.3800   0.2876   9.3470   0.4822   9.4130   0.3135 -0.6639000E-01 0.5751000 
1 1 1    9   27   -3 o   7.3740   0.2047   7.3670   0.2897   7.3810   0.2893 -0.1384000E-01 0.4094000 
1 1 1    9   27    0 o   11.790   0.1963   11.650   0.2724   11.920   0.2827 -0.2740000 0.3926000 
1 1 1    9   27    3 o   13.170   0.2534   12.950   0.4078   13.390   0.3009 -0.4473000 0.5068000 
1 1 1    9   27    6 o   9.9030   0.2279   10.010   0.2898   9.7920   0.3519 0.2231000 0.4559000 
1 1 1    9   27    9 o   7.5150   0.3821   7.5340   0.4904   7.4960   0.5859 0.3772000E-01 0.7641000 
1 1 1    9   27   12 o   3.7910   0.4884   4.3140   0.6044   3.2680   0.7674 1.046000 0.9768000 
1 1 1    9   27   15 o   1.6800   0.5346   1.5330   0.7009   1.8270   0.8075 -0.2936000 1.069000 
1 1 1    9   28  -13 o   3.0930   0.5188   1.9800   0.8751   4.2060   0.5574 -2.226000 1.038000 
1 1 1    9   28  -10 o   3.6740   0.4349   3.3830   0.7282   3.9650   0.4758 -0.5818000 0.8699000 
1 1 1    9   28   -7 o   5.8690   0.3416  ?   ?    5.8690   0.3416      ?      ? 
1 1 1    9   28   -4 o   8.0970   0.2174   7.8700   0.2986   8.3230   0.3160 -0.4531000 0.4348000 
1 1 1    9   28   -1 o   1.6680   0.4758   1.6590   0.6695   1.6770   0.6763 -0.1848000E-01 0.9516000 
1 1 1    9   28    2 o   11.170   0.2578   11.460   0.2749   10.880   0.4362 0.5826000 0.5156000 
1 1 1    9   28    5 o   8.6770   0.2252   8.7360   0.3173   8.6180   0.3196 0.1182000 0.4503000 
1 1 1    9   28    8 o   6.3570   0.3300   6.5250   0.4997   6.1880   0.4310 0.3367000 0.6599000 
1 1 1    9   28   11 o   1.6000   0.5022   1.7070   0.7382   1.4940   0.6810 0.2136000 1.004000 
1 1 1    9   28   14 o   2.2820   0.5905   2.1890   0.8337   2.3740   0.8366 -0.1855000 1.181000 
1 1 1    9   29  -14 f   1.6010   0.7150   1.6010   0.7150  ?   ?       ?      ? 
1 1 1    9   29  -11 o   1.6760   0.4775   1.2820   0.6068   2.0700   0.7374 -0.7878000 0.9550000 
1 1 1    9   29   -8 o   8.1260   0.2283   8.1590   0.3490   8.0920   0.2943 0.6684000E-01 0.4565000 
1 1 1    9   29   -5 o   1.9720   0.4675   2.5130   0.6933   1.4310   0.6273 1.083000 0.9349000 
1 1 1    9   29   -2 o   7.1910   0.2250   7.1960   0.2975   7.1860   0.3377 0.1039000E-01 0.4500000 
1 1 1    9   29    1 o   8.7830   0.2156   8.9170   0.2703   8.6480   0.3360 0.2687000 0.4312000 
1 1 1    9   29    4 o   3.7530   0.3913   3.7650   0.4549   3.7410   0.6368 0.2358000E-01 0.7826000 
1 1 1    9   29    7 o   5.4820   0.3306   5.6600   0.4227   5.3050   0.5084 0.3548000 0.6611000 
1 1 1    9   29   10 o   3.9830   0.4469   4.3770   0.5595   3.5880   0.6969 0.7883000 0.8937000 
1 1 1    9   29   13 o   2.3730   0.5961   2.4010   0.8649   2.3450   0.8206 0.5512000E-01 1.192000 
1 1 1    9   30  -12 o   5.5520   0.3502   5.0460   0.4915   6.0580   0.4990 -1.012000 0.7004000 
1 1 1    9   30   -9 o   4.6410   0.3597   4.1450   0.5511   5.1380   0.4626 -0.9931000 0.7195000 
1 1 1    9   30   -6 o   3.3980   0.5510   3.7220   0.5315   3.0740   0.9654 0.6478000 1.102000 
1 1 1    9   30   -3 o   5.5620   0.2446   5.8040   0.3453   5.3190   0.3464 0.4850000 0.4891000 
1 1 1    9   30    0 f   7.6420   0.2315   7.4780   0.3425   7.8050   0.3114 -0.3271000 0.4629000 
1 1 1    9   30    3 o   6.1110   0.3483  ?   ?    6.1110   0.3483      ?      ? 
1 1 1    9   30    6 o   6.4650   0.2741   6.7440   0.3358   6.1860   0.4335 0.5584000 0.5483000 
1 1 1    9   30    9 o   2.2520   0.5565   2.7730   0.7758   1.7320   0.7982 1.041000 1.113000 
1 1 1    9   30   12 o   2.5210   0.5811   2.1420   0.8380   2.9010   0.8053 -0.7590000 1.162000 
1 1 1    9   31  -10 o   3.7950   0.5453   4.7900   0.4686   2.8000   0.9847 1.990000 1.091000 
1 1 1    9   31   -7 o   4.6220   0.2824   4.5970   0.4038   4.6470   0.3950 -0.5044000E-01 0.5648000 
1 1 1    9   31   -4 o   3.5320   0.3235   3.5260   0.4646   3.5380   0.4503 -0.1256000E-01 0.6470000 
1 1 1    9   31   -1 o   3.6620   0.3430   3.8640   0.3971   3.4600   0.5594 0.4038000 0.6860000 
1 1 1    9   31    2 o   8.4570   0.2208   8.6280   0.2780   8.2860   0.3432 0.3414000 0.4416000 
1 1 1    9   31    5 o   11.390   0.2134   11.730   0.2970   11.050   0.3067 0.6771000 0.4269000 
1 1 1    9   31    8 o   2.7670   0.5096   3.0720   0.7037   2.4620   0.7372 0.6101000 1.019000 
1 1 1    9   31   11 o   3.1990   0.5410   3.4270   0.7483   2.9700   0.7815 0.4579000 1.082000 
1 1 1    9   32   -8 o   6.9550   0.2354   6.6380   0.3368   7.2720   0.3291 -0.6338000 0.4709000 
1 1 1    9   32   -5 o   1.1390   0.3734   1.0680   0.5073   1.2110   0.5479 -0.1432000 0.7467000 
1 1 1    9   32   -2 o   1.7840   0.4313   1.7110   0.6086   1.8570   0.6114 -0.1460000 0.8626000 
1 1 1    9   32    1 o   3.2300   0.3489   3.0880   0.4766   3.3720   0.5097 -0.2842000 0.6979000 
1 1 1    9   32    4 o   3.4710   0.3555   3.4220   0.5048   3.5200   0.5008 -0.9753000E-01 0.7110000 
1 1 1    9   32    7 o   2.8250   0.4880   2.7780   0.7293   2.8710   0.6485 -0.9241000E-01 0.9759000 
1 1 1    9   32   10 o   1.3000   0.4571   1.1960   0.6152   1.4040   0.6763 -0.2080000 0.9142000 
1 1 1    9   33   -6 o   2.9380   0.3837   3.1880   0.4627   2.6880   0.6121 0.4996000 0.7673000 
1 1 1    9   33   -3 o   2.8240   0.3371   2.9960   0.4787   2.6520   0.4747 0.3445000 0.6742000 
1 1 1    9   33    0 o   3.6900   0.2912   4.1250   0.3509   3.2550   0.4649 0.8704000 0.5825000 
1 1 1    9   33    3 o   2.5540   0.6045   2.2230   0.8638   2.8860   0.8460 -0.6632000 1.209000 
1 1 1    9   33    6 o   2.6990   0.4753   2.7680   0.6929   2.6290   0.6507 0.1391000 0.9505000 
1 1 1    9   34   -4 o   2.7090   0.3413   2.1980   0.5417   3.2210   0.4154 -1.022000 0.6826000 
1 1 1    9   34   -1 o   1.3570   0.3951   1.3210   0.5557   1.3930   0.5616 -0.7218000E-01 0.7901000 
1 1 1    9   34    2 o   2.2920   0.4204   2.7850   0.5770   1.7990   0.6114 0.9858000 0.8407000 
1 1 1    9   34    5 o   1.8250   0.4726   1.7030   0.6801   1.9470   0.6564 -0.2443000 0.9452000 
1 1 1   10    1  -24 o   3.9170   0.5815   3.3160   0.7578   4.5180   0.8821 -1.202000 1.163000 
1 1 1   10    1  -21 o   6.6220   0.3071   7.0680   0.3209   6.1750   0.5236 0.8937000 0.6141000 
1 1 1   10    1  -18 o   19.920   0.2598   19.970   0.3039   19.880   0.4214 0.8484000E-01 0.5195000 
1 1 1   10    1  -15 o   11.030   0.1847   11.100   0.2209   10.970   0.2962 0.1313000 0.3695000 
1 1 1   10    1  -12 o   3.6490   0.2704   3.6600   0.4141   3.6390   0.3479 0.2112000E-01 0.5408000 
1 1 1   10    1   -9 o   28.450   0.3430   28.960   0.4418   27.940   0.5248 1.025000 0.6860000 
1 1 1   10    1   -6 f   16.760   0.2386   16.630   0.3366   16.890   0.3383 -0.2620000 0.4772000 
1 1 1   10    1   -3 o   32.090   0.4120   32.010   0.5783   32.180   0.5871 -0.1727000 0.8240000 
1 1 1   10    1    0 o   39.090   0.6098   38.960   0.7038   39.220   0.9960 -0.2675000 1.220000 
1 1 1   10    1    3 o   35.520   0.3690   35.580   0.5223   35.470   0.5214 0.1114000 0.7380000 
1 1 1   10    1    6 o   3.3780   0.2283   3.8480   0.2991   2.9070   0.3450 0.9410000 0.4566000 
1 1 1   10    1    9 o   20.440   0.2575   20.470   0.4011   20.400   0.3232 0.7067000E-01 0.5151000 
1 1 1   10    1   12 o   9.9030   0.2053   9.9340   0.2814   9.8710   0.2989 0.6320000E-01 0.4106000 
1 1 1   10    1   15 o   18.950   0.2541   18.870   0.3926   19.040   0.3227 -0.1762000 0.5081000 
1 1 1   10    1   18 o   10.430   0.2471   10.600   0.3396   10.270   0.3589 0.3304000 0.4941000 
1 1 1   10    1   21 o   3.8820   0.4342   4.2970   0.6251   3.4670   0.6027 0.8298000 0.8683000 
1 1 1   10    1   24 o   1.5440   0.5202   1.8490   0.8477   1.2380   0.6034 0.6108000 1.040000 
1 1 1   10    2  -25 o   3.2050   0.9077   3.2050   0.9077  ?   ?       ?      ? 
1 1 1   10    2  -22 o   2.8320   0.6334   2.9580   0.8050   2.7070   0.9782 0.2503000 1.267000 
1 1 1   10    2  -19 o   1.8270   0.5004   1.7940   0.6670   1.8600   0.7462 -0.6593000E-01 1.001000 
1 1 1   10    2  -16 o   8.6730   0.2238   8.9350   0.3284   8.4100   0.3041 0.5245000 0.4475000 
1 1 1   10    2  -13 o   6.4330   0.1897   6.2830   0.2471   6.5820   0.2880 -0.2996000 0.3795000 
1 1 1   10    2  -10 o   8.3700   0.2157   8.2080   0.2127   8.5320   0.3754 -0.3241000 0.4315000 
1 1 1   10    2   -7 o   24.850   0.3019   24.860   0.4709   24.850   0.3781 0.3046000E-02 0.6039000 
1 1 1   10    2   -4 o   23.120   0.2789   22.810   0.4301   23.420   0.3552 -0.6051000 0.5578000 
1 1 1   10    2   -1 o   44.380   0.5650   44.380   0.8000   44.390   0.7980 -0.1431000E-02 1.130000 
1 1 1   10    2    2 o   19.060   0.2306   19.030   0.3562   19.080   0.2931 -0.5180000E-01 0.4612000 
1 1 1   10    2    5 o   36.470   0.3802   36.330   0.5353   36.610   0.5400 -0.2790000 0.7604000 
1 1 1   10    2    8 o   13.100   0.1650   13.090   0.2323   13.110   0.2345 -0.2815000E-01 0.3300000 
1 1 1   10    2   11 o   11.620   0.1851   11.750   0.2895   11.500   0.2307 0.2521000 0.3701000 
1 1 1   10    2   14 o   6.3500   0.2509  ?   ?    6.3500   0.2509      ?      ? 
1 1 1   10    2   17 o   15.490   0.2382   15.390   0.3727   15.580   0.2967 -0.1925000 0.4764000 
1 1 1   10    2   20 o   10.660   0.2381   10.560   0.3690   10.760   0.3010 -0.1991000 0.4762000 
1 1 1   10    2   23 o   3.6540   0.5869   3.8200   0.9314   3.4870   0.7143 0.3327000 1.174000 
1 1 1   10    2   26 f   1.4680   0.5068   1.4620   0.7288   1.4750   0.7044 -0.1339000E-01 1.014000 
1 1 1   10    3  -26 o   1.3220   0.4645   1.2540   0.6120   1.3910   0.6990 -0.1367000 0.9290000 
1 1 1   10    3  -23 o   6.2120   0.4658   6.5590   0.4895   5.8650   0.7927 0.6940000 0.9316000 
1 1 1   10    3  -20 o   8.7660   0.3414   8.7660   0.3414  ?   ?       ?      ? 
1 1 1   10    3  -17 o   6.2840   0.3274   6.1650   0.4018   6.4040   0.5170 -0.2397000 0.6548000 
1 1 1   10    3  -14 o   12.760   0.2027   12.440   0.2599   13.080   0.3110 -0.6381000 0.4054000 
1 1 1   10    3  -11 o   9.9930   0.2428   10.040   0.4038   9.9500   0.2696 0.8566000E-01 0.4855000 
1 1 1   10    3   -8 o   17.730   0.2049   17.660   0.2918   17.790   0.2876 -0.1340000 0.4097000 
1 1 1   10    3   -5 o   19.910   0.2752   19.030   0.3730   20.790   0.4046 -1.752000 0.5504000 
1 1 1   10    3   -2 o   38.310   0.6941  ?   ?    38.310   0.6941      ?      ? 
1 1 1   10    3    1 o   20.350   0.2687   20.310   0.3794   20.390   0.3806 -0.7658000E-01 0.5374000 
1 1 1   10    3    4 o   30.750   0.3227   30.890   0.4580   30.600   0.4547 0.2913000 0.6453000 
1 1 1   10    3    7 o   21.730   0.2380   21.490   0.3325   21.960   0.3406 -0.4668000 0.4760000 
1 1 1   10    3   10 o   12.910   0.1910   12.970   0.2364   12.850   0.3001 0.1176000 0.3820000 
1 1 1   10    3   13 o   15.540   0.2224   15.750   0.3478   15.330   0.2774 0.4158000 0.4449000 
1 1 1   10    3   16 o   15.300   0.3613   15.300   0.3613  ?   ?       ?      ? 
1 1 1   10    3   19 o   6.6120   0.2615   6.4720   0.4117   6.7530   0.3226 -0.2811000 0.5230000 
1 1 1   10    3   22 o   3.8320   0.5995   5.0170   0.6955   2.6460   0.9767 2.371000 1.199000 
1 1 1   10    3   25 o   1.9300   0.6074   2.1720   0.9519   1.6880   0.7548 0.4850000 1.215000 
1 1 1   10    4  -24 o   2.8040   0.5622   3.6350   0.6922   1.9720   0.8860 1.663000 1.124000 
1 1 1   10    4  -21 o   5.5250   0.4261   5.6130   0.5718   5.4380   0.6318 0.1753000 0.8521000 
1 1 1   10    4  -18 o   4.4650   0.3837   5.3810   0.4707   3.5480   0.6060 1.833000 0.7673000 
1 1 1   10    4  -15 o   6.4090   0.2941   6.4090   0.2941  ?   ?       ?      ? 
1 1 1   10    4  -12 o   11.590   0.1907   11.640   0.2460   11.530   0.2914 0.1131000 0.3814000 
1 1 1   10    4   -9 o   14.590   0.2240   15.200   0.3320   13.970   0.3008 1.231000 0.4480000 
1 1 1   10    4   -6 f   14.970   0.1798   15.210   0.2598   14.730   0.2486 0.4841000 0.3596000 
1 1 1   10    4   -3 o   11.140   0.2595  ?   ?    11.140   0.2595      ?      ? 
1 1 1   10    4    0 o   33.580   0.4973   33.580   0.4973  ?   ?       ?      ? 
1 1 1   10    4    3 o   9.8880   0.1580   10.040   0.2243   9.7340   0.2226 0.3069000 0.3160000 
1 1 1   10    4    6 o   18.430   0.2348   18.300   0.2891   18.560   0.3699 -0.2579000 0.4695000 
1 1 1   10    4    9 o   21.570   0.2659   21.700   0.3399   21.440   0.4089 0.2548000 0.5317000 
1 1 1   10    4   12 o   15.360   0.2207   15.070   0.2673   15.660   0.3514 -0.5959000 0.4415000 
1 1 1   10    4   15 o   5.1530   0.2348   5.3330   0.3659   4.9730   0.2944 0.3599000 0.4696000 
1 1 1   10    4   18 o   11.420   0.2523   11.420   0.3462   11.410   0.3671 0.6974000E-02 0.5046000 
1 1 1   10    4   21 o   1.5000   0.4855   1.5110   0.7099   1.4890   0.6625 0.2194000E-01 0.9710000 
1 1 1   10    4   24 o   2.0930   0.5980   2.5620   0.9418   1.6240   0.7373 0.9383000 1.196000 
1 1 1   10    5  -25 o   1.9080   0.6131   1.8730   0.8464   1.9430   0.8872 -0.6937000E-01 1.226000 
1 1 1   10    5  -22 o   5.1960   0.6757   6.9780   0.5492   3.4140   1.2350 3.563000 1.351000 
1 1 1   10    5  -19 o   6.7450   0.2649   6.7630   0.3664   6.7270   0.3826 0.3568000E-01 0.5298000 
1 1 1   10    5  -16 o   2.6330   0.4754   2.8320   0.5983   2.4350   0.7390 0.3975000 0.9508000 
1 1 1   10    5  -13 o   6.8410   0.1813   6.7640   0.2625   6.9180   0.2500 -0.1541000 0.3625000 
1 1 1   10    5  -10 o   9.8830   0.1587   9.6750   0.2311   10.090   0.2176 -0.4172000 0.3174000 
1 1 1   10    5   -7 o   30.150   0.3231   30.320   0.4607   29.980   0.4530 0.3405000 0.6461000 
1 1 1   10    5   -4 o   14.790   0.4447  ?   ?    14.790   0.4447      ?      ? 
1 1 1   10    5    2 o   10.210   0.1628   10.270   0.2302   10.150   0.2303 0.1212000 0.3256000 
1 1 1   10    5    5 o   9.4830   0.1442   9.6840   0.1906   9.2820   0.2164 0.4020000 0.2884000 
1 1 1   10    5    8 o   13.590   0.1854   13.440   0.2372   13.750   0.2850 -0.3186000 0.3708000 
1 1 1   10    5   11 o   9.8120   0.1698   9.8360   0.2187   9.7890   0.2598 0.4724000E-01 0.3396000 
1 1 1   10    5   14 o   16.650   0.2095   16.560   0.2934   16.730   0.2991 -0.1703000 0.4190000 
1 1 1   10    5   17 o   17.960   0.2591   18.180   0.4048   17.740   0.3235 0.4415000 0.5182000 
1 1 1   10    5   20 o   2.1740   0.5183   1.6700   0.7417   2.6780   0.7240 -1.009000 1.037000 
1 1 1   10    5   23 o   1.9340   0.5764   1.8130   0.8150   2.0540   0.8152 -0.2412000 1.153000 
1 1 1   10    6  -23 o   2.6950   0.6540   3.0150   0.8710   2.3750   0.9758 0.6401000 1.308000 
1 1 1   10    6  -20 o   5.2230   0.4565   5.3140   0.5875   5.1320   0.6988 0.1817000 0.9129000 
1 1 1   10    6  -17 o   4.7240   0.3957   4.5360   0.5577   4.9120   0.5615 -0.3758000 0.7915000 
1 1 1   10    6  -14 o   3.6460   0.2832   3.4630   0.4349   3.8280   0.3628 -0.3653000 0.5664000 
1 1 1   10    6  -11 o   10.400   0.2386   10.290   0.4193   10.510   0.2278 -0.2166000 0.4772000 
1 1 1   10    6   -8 o   8.1090   0.1635   8.0050   0.2180   8.2140   0.2438 -0.2089000 0.3270000 
1 1 1   10    6   -5 o   19.460   0.2193   19.440   0.3103   19.490   0.3101 -0.5091000E-01 0.4387000 
1 1 1   10    6   -2 o   46.490   0.8448  ?   ?    46.490   0.8448      ?      ? 
1 1 1   10    6    1 o   4.9860   0.1321   4.4020   0.2038   5.5700   0.1680 -1.168000 0.2641000 
1 1 1   10    6    4 o   13.910   0.1668   13.980   0.2353   13.830   0.2365 0.1452000 0.3336000 
1 1 1   10    6    7 o   9.7060   0.1703   9.4520   0.2246   9.9610   0.2560 -0.5091000 0.3405000 
1 1 1   10    6   10 o   9.5120   0.1749   9.4370   0.2668   9.5880   0.2260 -0.1505000 0.3497000 
1 1 1   10    6   13 o   3.0060   0.3041   2.9720   0.4020   3.0410   0.4563 -0.6999000E-01 0.6082000 
1 1 1   10    6   16 o   12.980   0.2242   12.970   0.2702   12.990   0.3579 -0.1421000E-01 0.4485000 
1 1 1   10    6   19 f   3.3360   0.4965   4.1690   0.6108   2.5040   0.7829 1.665000 0.9930000 
1 1 1   10    6   22 o   2.3750   0.6272   2.6110   0.9216   2.1400   0.8508 0.4715000 1.254000 
1 1 1   10    6   25 o   2.2200   0.6470   2.1540   0.9458   2.2870   0.8832 -0.1329000 1.294000 
1 1 1   10    7  -24 o   1.6520   0.5415   1.7440   0.7757   1.5610   0.7556 0.1828000 1.083000 
1 1 1   10    7  -21 o   2.6190   0.6493   2.6710   0.9168   2.5660   0.9198 0.1051000 1.299000 
1 1 1   10    7  -18 o   6.8970   0.3094   6.0980   0.4946   7.6960   0.3718 -1.598000 0.6188000 
1 1 1   10    7  -15 o   6.2740   0.2391   6.3540   0.3178   6.1950   0.3574 0.1581000 0.4783000 
1 1 1   10    7  -12 o   5.5460   0.1916   5.5670   0.2933   5.5240   0.2466 0.4337000E-01 0.3832000 
1 1 1   10    7   -9 o   9.3690   0.1586   9.5200   0.2334   9.2180   0.2147 0.3016000 0.3171000 
1 1 1   10    7   -6 o   24.930   0.3037   24.810   0.4696   25.060   0.3852 -0.2476000 0.6073000 
1 1 1   10    7   -3 o   15.600   0.2275   15.300   0.3148   15.910   0.3284 -0.6036000 0.4550000 
1 1 1   10    7    0 o   24.900   0.4712   24.900   0.4712  ?   ?       ?      ? 
1 1 1   10    7    3 o   16.050   0.1854   16.230   0.2637   15.870   0.2606 0.3673000 0.3708000 
1 1 1   10    7    6 o   12.610   0.1741   12.380   0.2580   12.830   0.2338 -0.4486000 0.3482000 
1 1 1   10    7    9 o   10.170   0.1556   10.170   0.2183   10.170   0.2219 0.3544000E-02 0.3113000 
1 1 1   10    7   12 o   3.5300   0.3814  ?   ?    3.5300   0.3814      ?      ? 
1 1 1   10    7   15 o   8.9200   0.2163   8.6910   0.3100   9.1490   0.3018 -0.4574000 0.4326000 
1 1 1   10    7   18 o   9.6370   0.2586   9.5880   0.3635   9.6860   0.3679 -0.9784000E-01 0.5172000 
1 1 1   10    7   21 o   3.2730   0.7204   3.3260   1.1340   3.2210   0.8893 0.1050000 1.441000 
1 1 1   10    7   24 o   1.6370   0.5420   1.5400   0.7636   1.7330   0.7693 -0.1929000 1.084000 
1 1 1   10    8  -25 o   1.5810   0.5404   1.2180   0.5998   1.9430   0.8992 -0.7255000 1.081000 
1 1 1   10    8  -22 o   5.2790   0.4459   4.9260   0.6112   5.6320   0.6494 -0.7056000 0.8918000 
1 1 1   10    8  -19 o   11.370   0.4186   11.370   0.4186  ?   ?       ?      ? 
1 1 1   10    8  -16 o   7.5270   0.4221   7.5270   0.4221  ?   ?       ?      ? 
1 1 1   10    8  -13 o   9.2350   0.1781   9.2920   0.2693   9.1790   0.2332 0.1125000 0.3562000 
1 1 1   10    8  -10 o   5.9100   0.2034   6.0530   0.2597   5.7660   0.3131 0.2867000 0.4068000 
1 1 1   10    8   -7 o   16.680   0.1989   16.870   0.2856   16.490   0.2770 0.3854000 0.3979000 
1 1 1   10    8   -4 o   6.4480   0.1404   6.5450   0.2002   6.3520   0.1968 0.1931000 0.2808000 
1 1 1   10    8   -1 o   29.960   0.5579   29.960   0.5579  ?   ?       ?      ? 
1 1 1   10    8    2 o   16.960   0.2406   16.590   0.3347   17.330   0.3457 -0.7376000 0.4812000 
1 1 1   10    8    5 o   8.5540   0.1831   8.4430   0.3112   8.6660   0.1930 -0.2226000 0.3662000 
1 1 1   10    8    8 o   9.6560   0.1511   9.6250   0.2109   9.6880   0.2165 -0.6305000E-01 0.3023000 
1 1 1   10    8   11 o   6.2100   0.1731   6.2690   0.2310   6.1500   0.2579 0.1190000 0.3462000 
1 1 1   10    8   14 o   4.2880   0.2691   4.3540   0.3549   4.2230   0.4047 0.1308000 0.5382000 
1 1 1   10    8   17 f   15.310   0.2148   15.320   0.2996   15.310   0.3079 0.1382000E-01 0.4297000 
1 1 1   10    8   20 o   8.9620   0.2382   8.8760   0.3249   9.0470   0.3484 -0.1708000 0.4764000 
1 1 1   10    8   23 o   3.1230   0.6322   3.5740   0.9307   2.6710   0.8560 0.9033000 1.264000 
1 1 1   10    9  -23 o   3.9710   0.6130   4.3420   0.7054   3.6000   1.0030 0.7426000 1.226000 
1 1 1   10    9  -20 o   3.9600   0.5679   3.7120   0.9256   4.2070   0.6584 -0.4959000 1.136000 
1 1 1   10    9  -17 f   8.9730   0.2758   8.7820   0.4216   9.1650   0.3557 -0.3828000 0.5516000 
1 1 1   10    9  -14 o   8.6660   0.2105   8.5100   0.2929   8.8210   0.3024 -0.3109000 0.4210000 
1 1 1   10    9  -11 o   13.880   0.2123   13.750   0.2725   14.010   0.3256 -0.2507000 0.4245000 
1 1 1   10    9   -8 o   7.1550   0.1572   7.0790   0.2315   7.2320   0.2126 -0.1533000 0.3143000 
1 1 1   10    9   -5 o   11.310   0.1739   11.440   0.2258   11.190   0.2646 0.2494000 0.3479000 
1 1 1   10    9   -2 o   22.810   0.2819   22.730   0.3541   22.890   0.4386 -0.1667000 0.5637000 
1 1 1   10    9    1 o   14.320   0.2161   14.300   0.3023   14.340   0.3089 -0.3642000E-01 0.4322000 
1 1 1   10    9    4 o   7.8720   0.1834   8.1440   0.3134   7.6000   0.1907 0.5439000 0.3668000 
1 1 1   10    9    7 o   6.5150   0.1536   6.2750   0.2025   6.7550   0.2311 -0.4797000 0.3072000 
1 1 1   10    9   10 o   6.7850   0.1897   6.7550   0.2928   6.8160   0.2411 -0.6045000E-01 0.3794000 
1 1 1   10    9   13 o   9.7720   0.1984   9.5730   0.2995   9.9700   0.2602 -0.3967000 0.3968000 
1 1 1   10    9   16 o   14.050   0.2403   14.120   0.2856   13.980   0.3866 0.1374000 0.4806000 
1 1 1   10    9   19 o   7.1160   0.2534   6.9080   0.3505   7.3240   0.3660 -0.4168000 0.5067000 
1 1 1   10    9   22 o   2.5510   0.6600   2.5640   0.9175   2.5370   0.9491 0.2653000E-01 1.320000 
1 1 1   10    9   25 o   1.0860   0.5598  ?   ?    1.0860   0.5598      ?      ? 
1 1 1   10   10  -24 o   1.3860   0.4793   1.3600   0.6589   1.4110   0.6962 -0.5158000E-01 0.9585000 
1 1 1   10   10  -21 o   2.7010   0.6033   3.5380   0.8443   1.8640   0.8620 1.674000 1.207000 
1 1 1   10   10  -18 o   5.7100   0.2978   6.0790   0.4451   5.3400   0.3958 0.7390000 0.5956000 
1 1 1   10   10  -15 o   15.240   0.2480   14.470   0.3929   16.000   0.3027 -1.532000 0.4960000 
1 1 1   10   10  -12 o   5.5450   0.2070   5.2120   0.3198   5.8790   0.2629 -0.6667000 0.4140000 
1 1 1   10   10   -9 f   8.8290   0.1683   8.7030   0.2457   8.9560   0.2301 -0.2535000 0.3366000 
1 1 1   10   10   -6 o   10.070   0.1569   9.9240   0.2250   10.220   0.2186 -0.3001000 0.3137000 
1 1 1   10   10   -3 o   13.820   0.2937  ?   ?    13.820   0.2937      ?      ? 
1 1 1   10   10    3 o   18.410   0.2555   18.440   0.3684   18.390   0.3541 0.5582000E-01 0.5109000 
1 1 1   10   10    6 o   2.8280   0.2436   2.8120   0.3281   2.8440   0.3602 -0.3273000E-01 0.4872000 
1 1 1   10   10    9 o   21.960   0.2494   22.130   0.3526   21.790   0.3529 0.3379000 0.4988000 
1 1 1   10   10   12 o   11.390   0.1773   11.360   0.2450   11.420   0.2565 -0.6643000E-01 0.3547000 
1 1 1   10   10   15 o   6.1020   0.2221   6.2860   0.2851   5.9190   0.3406 0.3672000 0.4441000 
1 1 1   10   10   18 o   6.5310   0.2968   6.1270   0.4291   6.9350   0.4102 -0.8081000 0.5936000 
1 1 1   10   10   21 o   3.1120   0.5493   2.6480   0.8223   3.5770   0.7286 -0.9291000 1.099000 
1 1 1   10   10   24 o   1.8340   0.5681   1.9200   0.8254   1.7470   0.7807 0.1727000 1.136000 
1 1 1   10   11  -22 o   4.2520   0.6358   3.4080   0.9986   5.0970   0.7872 -1.689000 1.272000 
1 1 1   10   11  -19 o   10.350   0.2513   10.570   0.3742   10.130   0.3354 0.4313000 0.5025000 
1 1 1   10   11  -16 o   10.120   0.2445   9.9280   0.4006   10.300   0.2803 -0.3749000 0.4889000 
1 1 1   10   11  -13 o   9.2850   0.2050   9.0250   0.2814   9.5450   0.2982 -0.5197000 0.4100000 
1 1 1   10   11  -10 o   11.030   0.1751   10.980   0.2532   11.080   0.2420 -0.9366000E-01 0.3503000 
1 1 1   10   11   -7 o   14.820   0.1898   14.830   0.2725   14.820   0.2642 0.9766000E-02 0.3795000 
1 1 1   10   11   -4 o   12.010   0.1647   11.420   0.2281   12.600   0.2377 -1.172000 0.3294000 
1 1 1   10   11   -1 o   22.830   0.2885   22.170   0.3486   23.500   0.4598 -1.325000 0.5770000 
1 1 1   10   11    2 o   16.690   0.2217   16.600   0.3448   16.780   0.2787 -0.1822000 0.4433000 
1 1 1   10   11    5 o   6.8870   0.1732   7.2150   0.2723   6.5590   0.2139 0.6567000 0.3463000 
1 1 1   10   11    8 o   15.110   0.1894   15.300   0.2677   14.920   0.2681 0.3810000 0.3788000 
1 1 1   10   11   11 o   10.090   0.1971   9.9300   0.3064   10.250   0.2482 -0.3189000 0.3943000 
1 1 1   10   11   14 o   10.310   0.1842   10.560   0.2517   10.050   0.2691 0.5094000 0.3685000 
1 1 1   10   11   17 o   6.0890   0.3450   6.0890   0.3450  ?   ?       ?      ? 
1 1 1   10   11   20 o   3.4560   0.5482   3.3210   0.7080   3.5910   0.8370 -0.2695000 1.096000 
1 1 1   10   11   23 o   1.6560   0.5334   1.7840   0.7771   1.5280   0.7310 0.2552000 1.067000 
1 1 1   10   12  -23 o   1.6150   0.5383   1.6020   0.7365   1.6270   0.7854 -0.2490000E-01 1.077000 
1 1 1   10   12  -20 o   6.3050   0.3532   6.5800   0.5191   6.0300   0.4792 0.5503000 0.7065000 
1 1 1   10   12  -17 o   3.2210   0.4758   3.2550   0.7228   3.1870   0.6190 0.6814000E-01 0.9516000 
1 1 1   10   12  -14 o   14.800   0.2123   14.770   0.3093   14.820   0.2910 -0.5644000E-01 0.4247000 
1 1 1   10   12  -11 o   8.4680   0.2097   8.3760   0.2690   8.5590   0.3218 -0.1829000 0.4194000 
1 1 1   10   12   -8 o   16.980   0.2098   17.060   0.3026   16.900   0.2907 0.1686000 0.4196000 
1 1 1   10   12   -5 o   21.440   0.2442   21.080   0.3419   21.800   0.3486 -0.7263000 0.4883000 
1 1 1   10   12   -2 o   9.3040   0.2651   9.3040   0.2651  ?   ?       ?      ? 
1 1 1   10   12    1 o   12.880   0.2106   13.530   0.3072   12.230   0.2881 1.306000 0.4212000 
1 1 1   10   12    4 o   8.8310   0.1493   8.6420   0.2087   9.0200   0.2136 -0.3787000 0.2986000 
1 1 1   10   12    7 o   21.130   0.2404   21.180   0.3394   21.080   0.3406 0.1066000 0.4809000 
1 1 1   10   12   10 o   15.990   0.2536   16.370   0.3606   15.610   0.3566 0.7543000 0.5072000 
1 1 1   10   12   13 o   9.8600   0.2084   9.7520   0.2824   9.9680   0.3067 -0.2163000 0.4169000 
1 1 1   10   12   16 o   9.8110   0.2456   10.090   0.3462   9.5320   0.3484 0.5589000 0.4912000 
1 1 1   10   12   19 o   7.1420   0.3183   7.2220   0.4364   7.0610   0.4634 0.1603000 0.6366000 
1 1 1   10   12   22 o   1.9710   0.5523   1.4060   0.6769   2.5360   0.8729 -1.130000 1.105000 
1 1 1   10   13  -21 o   2.3060   0.6248   2.7440   0.9264   1.8670   0.8387 0.8770000 1.250000 
1 1 1   10   13  -18 o   3.6760   0.5789   3.0350   1.0420   4.3170   0.5041 -1.282000 1.158000 
1 1 1   10   13  -15 o   10.100   0.3958   10.100   0.3958  ?   ?       ?      ? 
1 1 1   10   13  -12 o   8.4520   0.2054   8.4700   0.2871   8.4340   0.2939 0.3631000E-01 0.4108000 
1 1 1   10   13   -9 o   12.680   0.1874   12.550   0.2760   12.820   0.2537 -0.2646000 0.3748000 
1 1 1   10   13   -6 o   3.1130   0.3084   3.0230   0.4410   3.2030   0.4312 -0.1806000 0.6168000 
1 1 1   10   13   -3 o   19.320   0.2536   19.210   0.3956   19.430   0.3173 -0.2150000 0.5071000 
1 1 1   10   13    0 o   3.6170   0.3126   3.6170   0.3126  ?   ?       ?      ? 
1 1 1   10   13    3 o   16.210   0.1951   16.170   0.2746   16.250   0.2772 -0.8507000E-01 0.3902000 
1 1 1   10   13    6 o   7.1420   0.1603   7.2750   0.2275   7.0100   0.2258 0.2650000 0.3205000 
1 1 1   10   13    9 o   11.450   0.1986   11.520   0.2377   11.390   0.3182 0.1289000 0.3972000 
1 1 1   10   13   12 o   11.080   0.2154   11.130   0.2918   11.040   0.3170 0.8752000E-01 0.4309000 
1 1 1   10   13   15 o   7.9480   0.3557  ?   ?    7.9480   0.3557      ?      ? 
1 1 1   10   13   18 o   6.3060   0.2932   6.6600   0.3624   5.9530   0.4610 0.7071000 0.5864000 
1 1 1   10   13   21 o   3.3680   0.5579   2.8080   0.8118   3.9280   0.7655 -1.120000 1.116000 
1 1 1   10   14  -22 o   3.5730   0.5921   4.0110   0.7519   3.1340   0.9148 0.8771000 1.184000 
1 1 1   10   14  -19 o   3.6080   0.5965   3.1280   0.8728   4.0890   0.8134 -0.9616000 1.193000 
1 1 1   10   14  -16 o   10.940   0.2195   10.910   0.3293   10.970   0.2904 -0.6101000E-01 0.4390000 
1 1 1   10   14  -13 o   4.1600   0.3097   4.3550   0.4568   3.9660   0.4182 0.3891000 0.6193000 
1 1 1   10   14  -10 o   3.7510   0.3424   3.8570   0.5820   3.6460   0.3609 0.2108000 0.6848000 
1 1 1   10   14   -7 o   9.7910   0.1900   9.7320   0.2495   9.8510   0.2866 -0.1192000 0.3800000 
1 1 1   10   14   -4 o   9.3630   0.1595   9.3970   0.2242   9.3300   0.2269 0.6689000E-01 0.3190000 
1 1 1   10   14   -1 o   9.2080   0.2162   9.2080   0.2162  ?   ?       ?      ? 
1 1 1   10   14    2 o   5.9840   0.1780   6.0720   0.2759   5.8950   0.2250 0.1771000 0.3560000 
1 1 1   10   14    5 o   11.670   0.1929   11.180   0.2984   12.150   0.2445 -0.9672000 0.3858000 
1 1 1   10   14    8 o   16.700   0.2064   16.850   0.2905   16.540   0.2934 0.3155000 0.4128000 
1 1 1   10   14   11 o   14.680   0.2702   14.860   0.2785   14.510   0.4632 0.3500000 0.5404000 
1 1 1   10   14   14 o   3.9460   0.3365   3.9930   0.4306   3.8980   0.5172 0.9558000E-01 0.6730000 
1 1 1   10   14   20 o   2.0780   0.5744   2.0790   0.7856   2.0760   0.8382 0.3018000E-02 1.149000 
1 1 1   10   14   23 o   1.4260   0.4900   1.4130   0.6941   1.4390   0.6918 -0.2605000E-01 0.9799000 
1 1 1   10   15  -23 o   1.1100   0.4063   1.1140   0.5766   1.1050   0.5725 0.8978000E-02 0.8126000 
1 1 1   10   15  -20 o   3.1120   0.5860   2.6750   0.9062   3.5500   0.7431 -0.8745000 1.172000 
1 1 1   10   15  -17 o   3.1460   0.5171   3.3040   0.7676   2.9890   0.6930 0.3148000 1.034000 
1 1 1   10   15  -14 o   11.440   0.2296   11.350   0.3098   11.540   0.3389 -0.1866000 0.4591000 
1 1 1   10   15  -11 o   6.9830   0.2534   7.1020   0.3236   6.8640   0.3900 0.2375000 0.5068000 
1 1 1   10   15   -8 o   15.300   0.2003   15.380   0.2893   15.230   0.2770 0.1530000 0.4005000 
1 1 1   10   15   -5 o   10.560   0.1694   10.320   0.2412   10.810   0.2378 -0.4985000 0.3387000 
1 1 1   10   15   -2 o   8.0070   0.1833   7.6250   0.2191   8.3890   0.2940 -0.7642000 0.3666000 
1 1 1   10   15    1 o   19.270   0.2557   19.330   0.4006   19.210   0.3178 0.1273000 0.5114000 
1 1 1   10   15    4 o   7.3530   0.1789   7.4510   0.2149   7.2550   0.2860 0.1961000 0.3577000 
1 1 1   10   15    7 o   18.730   0.2237   18.740   0.3135   18.720   0.3191 0.1213000E-01 0.4474000 
1 1 1   10   15   10 f   19.210   0.3412   19.670   0.5620   18.740   0.3870 0.9333000 0.6823000 
1 1 1   10   15   13 o   5.0990   0.2729   5.2620   0.3360   4.9360   0.4302 0.3255000 0.5459000 
1 1 1   10   15   16 o   5.7440   0.3683   5.1100   0.5337   6.3770   0.5076 -1.267000 0.7365000 
1 1 1   10   15   19 o   2.5010   0.5795   2.6350   0.7865   2.3660   0.8514 0.2688000 1.159000 
1 1 1   10   15   22 o   1.2680   0.4466   1.4020   0.6826   1.1340   0.5762 0.2682000 0.8933000 
1 1 1   10   16  -21 o   1.9770   0.5632   1.4650   0.6900   2.4900   0.8903 -1.025000 1.126000 
1 1 1   10   16  -18 o   2.9000   0.6630   2.5810   0.9838   3.2190   0.8891 -0.6385000 1.326000 
1 1 1   10   16  -15 o   6.0350   0.3919   5.7480   0.6383   6.3210   0.4547 -0.5732000 0.7837000 
1 1 1   10   16  -12 o   15.140   0.2572   14.640   0.4155   15.640   0.3034 -0.9940000 0.5144000 
1 1 1   10   16   -9 o   17.200   0.2409   17.070   0.3116   17.340   0.3676 -0.2745000 0.4819000 
1 1 1   10   16   -6 o   8.9330   0.1917   9.1010   0.2530   8.7640   0.2882 0.3376000 0.3835000 
1 1 1   10   16   -3 o   5.6610   0.2406   6.1470   0.3338   5.1750   0.3467 0.9720000 0.4813000 
1 1 1   10   16    0 o   7.2860   0.2623   7.2860   0.2623  ?   ?       ?      ? 
1 1 1   10   16    3 o   12.350   0.1924   12.880   0.2442   11.820   0.2974 1.059000 0.3848000 
1 1 1   10   16    6 o   6.2170   0.1769   6.4080   0.2400   6.0250   0.2598 0.3830000 0.3537000 
1 1 1   10   16    9 o   12.510   0.2924   12.510   0.2924  ?   ?       ?      ? 
1 1 1   10   16   15 o   13.870   0.2216   14.560   0.3009   13.180   0.3253 1.382000 0.4431000 
1 1 1   10   16   18 o   1.6630   0.5188   1.7500   0.7385   1.5760   0.7287 0.1735000 1.038000 
1 1 1   10   16   21 o   1.3580   0.4614   1.4310   0.6724   1.2860   0.6320 0.1454000 0.9228000 
1 1 1   10   17  -22 o   1.1390   0.4037   1.2510   0.6164   1.0270   0.5214 0.2240000 0.8073000 
1 1 1   10   17  -19 o   1.6430   0.5180   1.7100   0.7584   1.5760   0.7058 0.1348000 1.036000 
1 1 1   10   17  -16 f   7.4780   0.2759   7.6640   0.4210   7.2930   0.3567 0.3706000 0.5518000 
1 1 1   10   17  -13 o   9.6920   0.2244   9.6080   0.3369   9.7760   0.2965 -0.1684000 0.4488000 
1 1 1   10   17  -10 o   5.7160   0.2470   5.6790   0.3834   5.7520   0.3114 -0.7287000E-01 0.4940000 
1 1 1   10   17   -7 o   6.0400   0.2304   6.1270   0.3701   5.9520   0.2744 0.1752000 0.4608000 
1 1 1   10   17   -4 o   16.000   0.2336   15.870   0.3688   16.140   0.2868 -0.2654000 0.4672000 
1 1 1   10   17   -1 o   13.830   0.2099   13.820   0.2585   13.840   0.3309 -0.1793000E-01 0.4199000 
1 1 1   10   17    2 o   5.7070   0.2013   5.2170   0.3272   6.1970   0.2346 -0.9799000 0.4026000 
1 1 1   10   17    5 o   22.260   0.2554   22.310   0.3603   22.210   0.3622 0.9594000E-01 0.5109000 
1 1 1   10   17    8 o   12.520   0.2530   12.410   0.3982   12.640   0.3122 -0.2318000 0.5060000 
1 1 1   10   17   11 o   6.5280   0.2624   7.2940   0.3637   5.7620   0.3784 1.532000 0.5249000 
1 1 1   10   17   14 o   5.4200   0.3850   6.7040   0.4185   4.1350   0.6464 2.569000 0.7700000 
1 1 1   10   17   17 o   8.9360   0.2808   9.2390   0.3912   8.6330   0.4029 0.6055000 0.5616000 
1 1 1   10   17   20 o   2.2450   0.5991   2.2970   0.8188   2.1940   0.8747 0.1030000 1.198000 
1 1 1   10   18  -20 o   4.2330   0.5578   3.8600   0.8678   4.6060   0.7012 -0.7459000 1.116000 
1 1 1   10   18  -17 o   7.9720   0.3145   8.0040   0.4179   7.9410   0.4701 0.6281000E-01 0.6290000 
1 1 1   10   18  -14 o   10.300   0.2463   10.070   0.3901   10.530   0.3009 -0.4614000 0.4926000 
1 1 1   10   18  -11 o   9.0990   0.2420   8.6910   0.3148   9.5060   0.3677 -0.8152000 0.4841000 
1 1 1   10   18   -8 o   18.040   0.2266   17.980   0.3225   18.090   0.3183 -0.1083000 0.4531000 
1 1 1   10   18   -5 o   13.690   0.2523   13.410   0.4274   13.970   0.2684 -0.5617000 0.5047000 
1 1 1   10   18   -2 o   3.1480   0.3642   3.1480   0.3642  ?   ?       ?      ? 
1 1 1   10   18    1 o   5.9280   0.3022  ?   ?    5.9280   0.3022      ?      ? 
1 1 1   10   18    4 o   10.060   0.1691   9.8160   0.2335   10.310   0.2446 -0.4978000 0.3382000 
1 1 1   10   18    7 o   15.240   0.3538   15.240   0.3538  ?   ?       ?      ? 
1 1 1   10   18   10 o   10.010   0.2214   10.460   0.3452   9.5550   0.2772 0.9039000 0.4427000 
1 1 1   10   18   13 o   14.240   0.2111   14.230   0.2918   14.250   0.3051 -0.2659000E-01 0.4221000 
1 1 1   10   18   16 o   5.6930   0.3891   6.4490   0.5088   4.9380   0.5889 1.511000 0.7783000 
1 1 1   10   18   19 o   2.1400   0.5853   2.4480   0.8453   1.8320   0.8100 0.6162000 1.171000 
1 1 1   10   19  -21 o   1.5800   0.5154   1.3530   0.6461   1.8080   0.8033 -0.4553000 1.031000 
1 1 1   10   19  -18 o   2.3650   0.6397   2.7320   1.0060   1.9990   0.7906 0.7327000 1.279000 
1 1 1   10   19  -15 o   2.8790   0.5566   2.7450   0.8839   3.0120   0.6767 -0.2670000 1.113000 
1 1 1   10   19  -12 o   9.9820   0.2652   9.4230   0.4413   10.540   0.2944 -1.117000 0.5305000 
1 1 1   10   19   -9 o   6.2730   0.2925   6.0240   0.5013   6.5220   0.3015 -0.4973000 0.5849000 
1 1 1   10   19   -6 o   27.600   0.3434   27.230   0.4314   27.970   0.5344 -0.7429000 0.6868000 
1 1 1   10   19   -3 o   23.580   0.4007   23.860   0.6471   23.310   0.4726 0.5514000 0.8013000 
1 1 1   10   19    0 o   4.2260   0.3560   4.2260   0.3560  ?   ?       ?      ? 
1 1 1   10   19    3 f   13.480   0.2235   15.570   0.3249   11.390   0.3069 4.183000 0.4469000 
1 1 1   10   19    6 o   8.8080   0.2051   8.7920   0.2909   8.8230   0.2893 -0.3106000E-01 0.4103000 
1 1 1   10   19    9 o   8.1840   0.2487   7.6330   0.3047   8.7340   0.3930 -1.101000 0.4973000 
1 1 1   10   19   12 o   7.4870   0.2266   7.6020   0.3025   7.3720   0.3376 0.2300000 0.4533000 
1 1 1   10   19   15 o   2.3480   0.5914   2.1360   0.8463   2.5610   0.8262 -0.4249000 1.183000 
1 1 1   10   19   18 o   1.8710   0.5529   2.0520   0.8034   1.6890   0.7597 0.3628000 1.106000 
1 1 1   10   19   21 o   2.0500   0.5528   2.7620   0.8682   1.3390   0.6847 1.423000 1.106000 
1 1 1   10   20  -19 o   1.5820   0.5182   1.6310   0.7355   1.5320   0.7303 0.9901000E-01 1.036000 
1 1 1   10   20  -16 o   6.8960   0.3408   7.0870   0.5225   6.7040   0.4376 0.3830000 0.6816000 
1 1 1   10   20  -13 f   4.2040   0.4346   5.0420   0.6126   3.3650   0.6165 1.676000 0.8691000 
1 1 1   10   20  -10 o   7.7700   0.2611   7.5370   0.4351   8.0030   0.2888 -0.4659000 0.5222000 
1 1 1   10   20   -7 o   6.1460   0.2811   6.3060   0.4707   5.9870   0.3074 0.3185000 0.5622000 
1 1 1   10   20   -4 o   19.950   0.2961   20.130   0.4364   19.770   0.4002 0.3631000 0.5921000 
1 1 1   10   20   -1 o   16.460   0.3147   17.030   0.3719   15.900   0.5077 1.137000 0.6294000 
1 1 1   10   20    2 o   6.5200   0.5832   6.5200   0.5832  ?   ?       ?      ? 
1 1 1   10   20    5 o   1.6490   0.4131   1.9230   0.5840   1.3740   0.5843 0.5498000 0.8261000 
1 1 1   10   20    8 o   7.9080   0.2477   8.3060   0.2621   7.5090   0.4204 0.7965000 0.4954000 
1 1 1   10   20   11 o   11.900   0.2059   11.960   0.2809   11.830   0.3011 0.1215000 0.4117000 
1 1 1   10   20   14 o   4.4040   0.4239   4.4470   0.4886   4.3620   0.6929 0.8525000E-01 0.8479000 
1 1 1   10   20   17 o   3.5330   0.5272   2.9110   0.7943   4.1550   0.6935 -1.244000 1.054000 
1 1 1   10   20   20 o   1.5510   0.5133   1.5020   0.7013   1.6000   0.7497 -0.9839000E-01 1.027000 
1 1 1   10   21  -20 o   1.1150   0.4036   1.1080   0.5712   1.1220   0.5703 -0.1419000E-01 0.8071000 
1 1 1   10   21  -17 o   1.9280   0.5605   2.2710   0.8660   1.5850   0.7118 0.6862000 1.121000 
1 1 1   10   21  -14 o   7.3380   0.4380  ?   ?    7.3380   0.4380      ?      ? 
1 1 1   10   21  -11 o   10.660   0.2699   10.500   0.4203   10.820   0.3389 -0.3184000 0.5399000 
1 1 1   10   21   -8 o   8.3070   0.2066   8.1080   0.3072   8.5060   0.2764 -0.3979000 0.4133000 
1 1 1   10   21   -5 o   15.790   0.2106   16.050   0.3024   15.530   0.2932 0.5179000 0.4212000 
1 1 1   10   21   -2 o   8.4020   0.2175   8.2750   0.2472   8.5290   0.3580 -0.2538000 0.4350000 
1 1 1   10   21    1 o   10.960   0.2454   10.950   0.3412   10.970   0.3528 -0.2530000E-01 0.4908000 
1 1 1   10   21    4 o   25.010   0.2851   24.770   0.3967   25.250   0.4097 -0.4866000 0.5703000 
1 1 1   10   21    7 o   12.930   0.1977   12.790   0.2734   13.070   0.2857 -0.2776000 0.3954000 
1 1 1   10   21   10 o   12.930   0.2078   13.040   0.2853   12.830   0.3022 0.2094000 0.4156000 
1 1 1   10   21   13 o   3.8290   0.6150   3.8290   0.6150  ?   ?       ?      ? 
1 1 1   10   21   16 o   2.4210   0.6129   2.4620   0.8929   2.3810   0.8399 0.8095000E-01 1.226000 
1 1 1   10   21   19 o   1.4990   0.4972   1.3080   0.6284   1.6900   0.7706 -0.3824000 0.9944000 
1 1 1   10   22  -18 o   1.8320   0.6055   1.4870   0.6982   2.1780   0.9894 -0.6908000 1.211000 
1 1 1   10   22  -15 o   5.8370   0.3394   5.4050   0.5252   6.2680   0.4300 -0.8630000 0.6788000 
1 1 1   10   22  -12 o   2.4000   0.6634   2.6680   0.9898   2.1320   0.8837 0.5360000 1.327000 
1 1 1   10   22   -9 o   3.2170   0.5372   3.2110   0.9008   3.2240   0.5855 -0.1276000E-01 1.074000 
1 1 1   10   22   -6 o   10.410   0.1911   10.440   0.2744   10.380   0.2661 0.5853000E-01 0.3822000 
1 1 1   10   22   -3 o   12.160   0.2323   12.180   0.2713   12.140   0.3772 0.4019000E-01 0.4647000 
1 1 1   10   22    0 o   9.9840   0.2165   9.8960   0.2435   10.070   0.3580 -0.1763000 0.4330000 
1 1 1   10   22    3 o   14.030   0.2243   14.320   0.2802   13.750   0.3505 0.5682000 0.4487000 
1 1 1   10   22    6 o   13.850   0.2330   13.910   0.3205   13.790   0.3383 0.1211000 0.4660000 
1 1 1   10   22    9 o   9.6880   0.2550   9.8520   0.2875   9.5230   0.4212 0.3287000 0.5100000 
1 1 1   10   22   12 o   6.4760   0.2805   6.7690   0.3648   6.1830   0.4262 0.5856000 0.5610000 
1 1 1   10   22   15 o   2.7870   0.6034   3.3150   0.7340   2.2580   0.9580 1.057000 1.207000 
1 1 1   10   22   18 f   3.1900   0.5889   3.2670   0.8101   3.1140   0.8549 0.1532000 1.178000 
1 1 1   10   23  -16 o   1.6360   0.5317   1.4820   0.6860   1.7900   0.8126 -0.3074000 1.063000 
1 1 1   10   23  -13 o   2.5610   0.5772   1.9130   0.8662   3.2090   0.7630 -1.297000 1.154000 
1 1 1   10   23  -10 o   6.6970   0.2932   6.5780   0.4378   6.8170   0.3901 -0.2391000 0.5864000 
1 1 1   10   23   -7 o   8.7870   0.2070   8.9890   0.3040   8.5850   0.2810 0.4045000 0.4140000 
1 1 1   10   23   -4 o   6.7500   0.2591   7.1980   0.4323   6.3030   0.2856 0.8953000 0.5181000 
1 1 1   10   23   -1 o   17.620   0.2227   17.540   0.3144   17.690   0.3156 -0.1483000 0.4455000 
1 1 1   10   23    2 o   5.2570   0.2834   5.1460   0.4697   5.3670   0.3173 -0.2207000 0.5668000 
1 1 1   10   23    5 o   16.430   0.2179   16.430   0.3018   16.440   0.3145 -0.7151000E-02 0.4359000 
1 1 1   10   23    8 o   12.230   0.2106   12.110   0.2824   12.360   0.3124 -0.2507000 0.4211000 
1 1 1   10   23   11 o   7.4290   0.2525   7.3440   0.3462   7.5140   0.3675 -0.1699000 0.5049000 
1 1 1   10   23   14 o   7.5450   0.2981   7.3490   0.3860   7.7410   0.4543 -0.3929000 0.5961000 
1 1 1   10   23   17 o   4.4490   0.5018   5.1200   0.6597   3.7790   0.7564 1.341000 1.004000 
1 1 1   10   24  -17 o   2.3180   0.6157   2.4010   0.8393   2.2350   0.9012 0.1658000 1.231000 
1 1 1   10   24  -14 o   7.9870   0.2789   7.9500   0.4051   8.0240   0.3833 -0.7366000E-01 0.5577000 
1 1 1   10   24  -11 o   2.4970   0.6149   2.2060   1.0020   2.7880   0.7129 -0.5818000 1.230000 
1 1 1   10   24   -8 o   1.6870   0.5206   1.9000   0.7626   1.4750   0.7088 0.4241000 1.041000 
1 1 1   10   24   -5 o   8.9300   0.2421   8.9390   0.4027   8.9210   0.2688 0.1815000E-01 0.4842000 
1 1 1   10   24   -2 o   8.5370   0.1877   8.8670   0.2625   8.2060   0.2683 0.6609000 0.3754000 
1 1 1   10   24    1 f   13.330   0.2330   13.370   0.2741   13.300   0.3770 0.6726000E-01 0.4661000 
1 1 1   10   24    4 o   10.930   0.1925   11.100   0.2607   10.750   0.2833 0.3579000 0.3851000 
1 1 1   10   24    7 o   8.3770   0.2168   8.5990   0.2922   8.1550   0.3203 0.4439000 0.4335000 
1 1 1   10   24   10 o   7.9780   0.2513   8.0030   0.3403   7.9530   0.3698 0.4957000E-01 0.5025000 
1 1 1   10   24   13 o   6.8380   0.3129   6.9660   0.3959   6.7110   0.4846 0.2552000 0.6257000 
1 1 1   10   24   16 o   5.7740   0.3788   6.5490   0.4630   5.0000   0.5997 1.548000 0.7577000 
1 1 1   10   25  -15 o   1.7910   0.5166   1.4000   0.6569   2.1820   0.7974 -0.7821000 1.033000 
1 1 1   10   25  -12 o   1.6490   0.5305   1.4370   0.6780   1.8610   0.8162 -0.4238000 1.061000 
1 1 1   10   25   -9 o   6.5270   0.2931   6.9720   0.4568   6.0810   0.3674 0.8914000 0.5862000 
1 1 1   10   25   -6 o   2.7310   0.4595   2.8290   0.6524   2.6330   0.6473 0.1957000 0.9190000 
1 1 1   10   25   -3 o   9.7500   0.1988   9.7260   0.2690   9.7750   0.2929 -0.4839000E-01 0.3977000 
1 1 1   10   25    0 o   2.2740   0.5135   1.3810   0.6455   3.1670   0.7989 -1.786000 1.027000 
1 1 1   10   25    3 f   6.7360   0.2739   6.7630   0.4428   6.7090   0.3226 0.5386000E-01 0.5478000 
1 1 1   10   25    6 o   7.6380   0.2324   7.3720   0.3323   7.9050   0.3251 -0.5321000 0.4649000 
1 1 1   10   25    9 o   6.0450   0.3858   6.3740   0.3734   5.7170   0.6752 0.6570000 0.7716000 
1 1 1   10   25   12 o   7.9550   0.2859   8.2560   0.3548   7.6540   0.4484 0.6011000 0.5718000 
1 1 1   10   25   15 o   6.5310   0.4593   7.9310   0.4154   5.1320   0.8192 2.799000 0.9185000 
1 1 1   10   26  -16 o   1.2680   0.4323   1.3680   0.6392   1.1690   0.5823 0.1993000 0.8646000 
1 1 1   10   26  -13 o   1.8390   0.5371   1.8810   0.7869   1.7960   0.7311 0.8521000E-01 1.074000 
1 1 1   10   26  -10 o   1.8430   0.5398   1.7810   0.7697   1.9040   0.7570 -0.1238000 1.080000 
1 1 1   10   26   -7 o   7.5090   0.2472   7.5760   0.3541   7.4420   0.3450 0.1340000 0.4944000 
1 1 1   10   26   -4 o   2.0080   0.5554   1.8110   0.6726   2.2060   0.8840 -0.3944000 1.111000 
1 1 1   10   26   -1 o   14.000   0.2044   14.120   0.2855   13.890   0.2926 0.2352000 0.4088000 
1 1 1   10   26    2 o   10.060   0.2408   10.050   0.3890   10.060   0.2839 -0.9303000E-02 0.4816000 
1 1 1   10   26    5 o   12.170   0.2095   12.120   0.2833   12.220   0.3086 -0.1076000 0.4189000 
1 1 1   10   26    8 o   1.9750   0.5359   2.0410   0.7512   1.9090   0.7644 0.1323000 1.072000 
1 1 1   10   26   11 o   7.9490   0.4244   8.2720   0.3549   7.6270   0.7711 0.6447000 0.8488000 
1 1 1   10   26   14 o   5.3890   0.5955   6.7170   0.4517   4.0600   1.1020 2.657000 1.191000 
1 1 1   10   27  -14 o   1.5860   0.4976   1.4640   0.6791   1.7070   0.7274 -0.2428000 0.9951000 
1 1 1   10   27  -11 o   7.8660   0.2548   7.5490   0.3914   8.1830   0.3264 -0.6342000 0.5097000 
1 1 1   10   27   -8 o   4.8470   0.3503   4.6370   0.5378   5.0560   0.4491 -0.4185000 0.7007000 
1 1 1   10   27   -5 o   8.2160   0.2836   8.2270   0.4794   8.2040   0.3032 0.2298000E-01 0.5672000 
1 1 1   10   27   -2 o   8.4700   0.2042   8.3940   0.2845   8.5460   0.2930 -0.1512000 0.4084000 
1 1 1   10   27    1 o   7.1020   0.2970   7.4240   0.2853   6.7800   0.5210 0.6440000 0.5940000 
1 1 1   10   27    4 o   9.7560   0.2093   9.9300   0.2800   9.5820   0.3112 0.3479000 0.4186000 
1 1 1   10   27    7 o   5.3600   0.3082   5.6630   0.3969   5.0570   0.4717 0.6066000 0.6164000 
1 1 1   10   27   10 o   4.1570   0.5082   5.5250   0.4298   2.7890   0.9209 2.735000 1.016000 
1 1 1   10   27   13 o   1.9930   0.5738   2.2920   0.8693   1.6930   0.7490 0.5982000 1.148000 
1 1 1   10   28  -12 o   3.0880   0.5938   3.0170   0.7816   3.1590   0.8943 -0.1416000 1.188000 
1 1 1   10   28   -9 o   6.3530   0.2693   6.2030   0.4149   6.5020   0.3433 -0.2992000 0.5385000 
1 1 1   10   28   -6 o   2.7040   0.5393   2.6270   0.8067   2.7800   0.7160 -0.1538000 1.079000 
1 1 1   10   28   -3 o   2.4580   0.4857   2.2340   0.6889   2.6810   0.6848 -0.4469000 0.9714000 
1 1 1   10   28    0 o   2.2370   0.4872   2.6980   0.6708   1.7760   0.7068 0.9217000 0.9744000 
1 1 1   10   28    3 o   4.7260   0.2927   5.1450   0.3628   4.3060   0.4593 0.8390000 0.5853000 
1 1 1   10   28    6 o   16.570   0.3278   17.060   0.3853   16.070   0.5305 0.9831000 0.6556000 
1 1 1   10   28    9 o   3.5340   0.6106   2.6890   0.8311   4.3780   0.8947 -1.689000 1.221000 
1 1 1   10   28   12 o   1.7040   0.5264   1.8620   0.7916   1.5460   0.6940 0.3168000 1.053000 
1 1 1   10   29  -13 f   1.5010   0.4846   1.3650   0.6663   1.6370   0.7038 -0.2719000 0.9692000 
1 1 1   10   29  -10 o   2.2630   0.5255   2.2190   0.7802   2.3080   0.7041 -0.8933000E-01 1.051000 
1 1 1   10   29   -7 o   1.3110   0.4223   1.2840   0.5979   1.3370   0.5965 -0.5343000E-01 0.8445000 
1 1 1   10   29   -4 o   4.0810   0.3571   3.8340   0.5311   4.3290   0.4774 -0.4953000 0.7141000 
1 1 1   10   29   -1 o   3.9360   0.3998   3.9690   0.4995   3.9020   0.6243 0.6687000E-01 0.7995000 
1 1 1   10   29    2 o   1.9620   0.5832   2.1780   0.9237   1.7460   0.7122 0.4313000 1.166000 
1 1 1   10   29    5 o   14.190   0.2639   14.440   0.3664   13.940   0.3800 0.4951000 0.5279000 
1 1 1   10   29    8 o   2.1820   0.5469   2.0810   0.7655   2.2830   0.7812 -0.2020000 1.094000 
1 1 1   10   29   11 o   3.7280   0.5171   4.1630   0.6874   3.2930   0.7727 0.8695000 1.034000 
1 1 1   10   30  -11 o   1.6670   0.4913   1.6620   0.6930   1.6710   0.6966 -0.9074000E-02 0.9825000 
1 1 1   10   30   -8 o   6.3740   0.2526   6.5830   0.3668   6.1650   0.3473 0.4175000 0.5051000 
1 1 1   10   30   -5 o   5.9840   0.6324   6.8840   0.3169   5.0830   1.2240 1.801000 1.265000 
1 1 1   10   30   -2 o   3.4680   0.4186   3.2790   0.6062   3.6570   0.5773 -0.3785000 0.8371000 
1 1 1   10   30    1 o   8.4760   0.2346   8.6020   0.3234   8.3500   0.3400 0.2519000 0.4692000 
1 1 1   10   30    4 o   4.3890   0.3304   4.5640   0.4719   4.2150   0.4626 0.3487000 0.6608000 
1 1 1   10   30    7 o   1.2940   0.4240   1.3640   0.6164   1.2240   0.5825 0.1393000 0.8481000 
1 1 1   10   30   10 f   3.9060   0.4812   4.8370   0.5245   2.9750   0.8068 1.862000 0.9623000 
1 1 1   10   31   -9 o   5.7400   0.2715   5.2390   0.4106   6.2410   0.3553 -1.002000 0.5430000 
1 1 1   10   31   -6 o   1.3520   0.4513   1.3910   0.6846   1.3130   0.5881 0.7740000E-01 0.9025000 
1 1 1   10   31   -3 o   2.6440   0.4334   2.5660   0.6203   2.7220   0.6053 -0.1561000 0.8667000 
1 1 1   10   31    0 o   3.6250   0.3525   3.4580   0.4889   3.7920   0.5079 -0.3333000 0.7050000 
1 1 1   10   31    3 o   8.8140   0.2094   8.9090   0.2901   8.7200   0.3020 0.1889000 0.4188000 
1 1 1   10   31    6 o   2.3210   0.4896   2.8280   0.6801   1.8150   0.7046 1.013000 0.9793000 
1 1 1   10   31    9 o   1.5460   0.4988   1.6580   0.7256   1.4340   0.6846 0.2239000 0.9976000 
1 1 1   10   32   -7 o   2.4330   0.4477   2.4950   0.5917   2.3710   0.6720 0.1237000 0.8954000 
1 1 1   10   32   -4 f   4.6320   0.2573   4.5760   0.3690   4.6880   0.3586 -0.1120000 0.5146000 
1 1 1   10   32   -1 o   1.8650   0.4635   1.9100   0.6474   1.8200   0.6634 0.9029000E-01 0.9269000 
1 1 1   10   32    2 o   5.1870   0.3943   5.9390   0.3201   4.4350   0.7207 1.504000 0.7885000 
1 1 1   10   32    5 o   1.0040   0.3486   1.0400   0.5099   0.9689   0.4755 0.7113000E-01 0.6972000 
1 1 1   10   32    8 o   4.0690   0.3886   4.7250   0.5195   3.4130   0.5781 1.313000 0.7772000 
1 1 1   10   33   -5 o   2.0220   0.4288   2.2820   0.5662   1.7630   0.6442 0.5187000 0.8577000 
1 1 1   10   33   -2 o   3.3440   0.3121   3.4530   0.4224   3.2360   0.4595 0.2171000 0.6241000 
1 1 1   10   33    1 o   2.9740   0.3915   3.2130   0.5062   2.7340   0.5974 0.4789000 0.7831000 
1 1 1   10   33    4 f   3.5330   0.3439   3.4830   0.5441   3.5820   0.4209 -0.9835000E-01 0.6878000 
1 1 1   10   34    0 o   1.3910   0.4002   1.7390   0.6315   1.0430   0.4916 0.6958000 0.8003000 
1 1 1   11    1  -26 o   1.8000   0.5807   1.7670   0.7688   1.8330   0.8705 -0.6605000E-01 1.161000 
1 1 1   11    1  -23 o   2.3600   0.7393   2.0100   0.8644   2.7100   1.2000 -0.7000000 1.479000 
1 1 1   11    1  -20 o   7.5720   0.2457   7.4520   0.3023   7.6910   0.3874 -0.2391000 0.4914000 
1 1 1   11    1  -17 o   2.8370   0.5265   3.2770   0.6313   2.3960   0.8429 0.8809000 1.053000 
1 1 1   11    1  -14 o   8.6370   0.1797   8.7090   0.2143   8.5650   0.2886 0.1448000 0.3594000 
1 1 1   11    1  -11 o   11.430   0.2057   11.410   0.2979   11.450   0.2837 -0.4067000E-01 0.4114000 
1 1 1   11    1   -8 o   25.180   0.2745   25.050   0.3870   25.300   0.3894 -0.2553000 0.5490000 
1 1 1   11    1   -5 o   23.680   0.2871   23.750   0.3628   23.600   0.4450 0.1540000 0.5741000 
1 1 1   11    1   -2 o   37.580   0.3906   37.280   0.5483   37.880   0.5565 -0.5928000 0.7812000 
1 1 1   11    1    1 o   34.740   0.4071   34.850   0.6336   34.630   0.5115 0.2206000 0.8143000 
1 1 1   11    1    4 o   12.230   0.1723   12.420   0.2756   12.030   0.2068 0.3895000 0.3445000 
1 1 1   11    1    7 o   9.8840   0.1621   9.7600   0.2541   10.010   0.2015 -0.2486000 0.3243000 
1 1 1   11    1   10 o   5.1310   0.2514   5.5280   0.4298   4.7330   0.2610 0.7952000 0.5029000 
1 1 1   11    1   13 o   17.860   0.2419   18.020   0.3767   17.700   0.3034 0.3193000 0.4837000 
1 1 1   11    1   16 o   11.270   0.2762   11.290   0.4451   11.260   0.3273 0.3178000E-01 0.5525000 
1 1 1   11    1   19 o   3.1970   0.4533   3.8600   0.6190   2.5340   0.6623 1.326000 0.9065000 
1 1 1   11    1   22 o   4.6400   0.5712   5.3040   0.8832   3.9750   0.7247 1.328000 1.142000 
1 1 1   11    1   25 o   1.4240   0.4953   1.5900   0.7758   1.2580   0.6161 0.3327000 0.9907000 
1 1 1   11    2  -24 o   2.0780   0.6197   2.1130   0.8067   2.0430   0.9409 0.6951000E-01 1.239000 
1 1 1   11    2  -21 o   7.1210   0.2951   7.0490   0.3878   7.1930   0.4450 -0.1446000 0.5903000 
1 1 1   11    2  -18 o   4.4110   0.3665   4.3420   0.5482   4.4800   0.4867 -0.1374000 0.7331000 
1 1 1   11    2  -15 o   1.6290   0.4335   1.6610   0.6248   1.5980   0.6011 0.6257000E-01 0.8670000 
1 1 1   11    2  -12 o   1.2470   0.3728   1.3250   0.5288   1.1700   0.5256 0.1549000 0.7456000 
1 1 1   11    2   -9 o   10.550   0.1784   10.430   0.2758   10.670   0.2265 -0.2389000 0.3569000 
1 1 1   11    2   -6 f   38.380   0.4025   38.850   0.5771   37.910   0.5612 0.9401000 0.8050000 
1 1 1   11    2   -3 o   23.000   0.3079   22.720   0.4307   23.290   0.4401 -0.5657000 0.6157000 
1 1 1   11    2    0 o   29.270   0.4398   28.950   0.7614   29.590   0.4406 -0.6424000 0.8797000 
1 1 1   11    2    3 o   4.7490   0.1050   4.7990   0.1453   4.6990   0.1516 0.1003000 0.2100000 
1 1 1   11    2    6 o   24.120   0.2942   23.840   0.3637   24.400   0.4627 -0.5598000 0.5885000 
1 1 1   11    2    9 o   10.560   0.1851   10.670   0.2746   10.440   0.2484 0.2224000 0.3703000 
1 1 1   11    2   12 o   3.7960   0.2931   4.2810   0.3589   3.3110   0.4635 0.9699000 0.5862000 
1 1 1   11    2   15 f   8.0720   0.1993   8.0580   0.3100   8.0860   0.2506 -0.2837000E-01 0.3987000 
1 1 1   11    2   18 o   13.400   0.2576   13.460   0.3569   13.340   0.3715 0.1127000 0.5152000 
1 1 1   11    2   21 o   6.4550   0.3037   6.9630   0.4555   5.9480   0.4019 1.015000 0.6075000 
1 1 1   11    2   24 o   2.1920   0.6154   2.2610   0.9185   2.1220   0.8192 0.1392000 1.231000 
1 1 1   11    3  -25 o   1.9370   0.6258   1.8390   0.8386   2.0350   0.9292 -0.1964000 1.252000 
1 1 1   11    3  -22 o   6.7440   0.4629   5.5120   0.7704   7.9750   0.5135 -2.462000 0.9259000 
1 1 1   11    3  -19 o   8.1640   0.2516   7.9920   0.3369   8.3360   0.3737 -0.3442000 0.5032000 
1 1 1   11    3  -16 o   6.8530   0.5379   11.350   0.2779   2.3600   1.0390 8.987000 1.076000 
1 1 1   11    3  -13 o   13.460   0.2089   13.700   0.3220   13.220   0.2662 0.4861000 0.4178000 
1 1 1   11    3  -10 o   11.970   0.1848   11.980   0.2408   11.960   0.2804 0.2115000E-01 0.3696000 
1 1 1   11    3   -7 o   9.4210   0.2476  ?   ?    9.4210   0.2476      ?      ? 
1 1 1   11    3   -4 o   18.710   0.2362   18.350   0.3646   19.070   0.3005 -0.7221000 0.4725000 
1 1 1   11    3   -1 o   8.6050   0.1344   8.6840   0.2072   8.5250   0.1713 0.1592000 0.2688000 
1 1 1   11    3    2 o   8.0850   0.1173   8.0940   0.1644   8.0760   0.1673 0.1842000E-01 0.2345000 
1 1 1   11    3    5 o   6.6990   0.1268   6.6090   0.1884   6.7890   0.1699 -0.1801000 0.2537000 
1 1 1   11    3    8 o   4.8150   0.1571   4.9510   0.2218   4.6790   0.2226 0.2720000 0.3142000 
1 1 1   11    3   11 o   15.350   0.1909   15.080   0.2647   15.610   0.2753 -0.5245000 0.3819000 
1 1 1   11    3   14 o   9.1900   0.1933   8.8840   0.2980   9.4960   0.2462 -0.6126000 0.3865000 
1 1 1   11    3   17 o   9.5210   0.2183   9.3780   0.3410   9.6650   0.2725 -0.2876000 0.4365000 
1 1 1   11    3   20 o   8.5100   0.2575   8.4610   0.4022   8.5600   0.3218 -0.9901000E-01 0.5151000 
1 1 1   11    3   23 o   2.3300   0.6178   2.4960   0.9274   2.1640   0.8164 0.3324000 1.236000 
1 1 1   11    3   26 o   1.1280   0.4151   1.0640   0.5520   1.1920   0.6201 -0.1284000 0.8302000 
1 1 1   11    4  -23 o   2.6150   0.7075   2.5960   0.9441   2.6340   1.0540 -0.3835000E-01 1.415000 
1 1 1   11    4  -20 o   3.7900   0.5163   2.6960   0.8752   4.8840   0.5480 -2.188000 1.033000 
1 1 1   11    4  -17 o   3.2810   0.6338   3.5210   0.9077   3.0410   0.8849 0.4803000 1.268000 
1 1 1   11    4  -14 o   4.5460   0.2307   4.6120   0.3245   4.4810   0.3280 0.1316000 0.4614000 
1 1 1   11    4  -11 o   4.0990   0.2648   4.0410   0.3882   4.1560   0.3601 -0.1148000 0.5295000 
1 1 1   11    4   -8 o   18.800   0.2646   19.070   0.3828   18.540   0.3653 0.5351000 0.5292000 
1 1 1   11    4   -5 o   14.900   0.4557   14.900   0.4557  ?   ?       ?      ? 
1 1 1   11    4   -2 o   13.430   0.2060   13.370   0.2909   13.480   0.2918 -0.1144000 0.4121000 
1 1 1   11    4    1 f   20.110   0.2196   20.010   0.3091   20.210   0.3120 -0.2021000 0.4392000 
1 1 1   11    4    4 o   24.220   0.2599   24.050   0.3645   24.400   0.3706 -0.3456000 0.5198000 
1 1 1   11    4    7 o   3.0140   0.1864   2.9060   0.2585   3.1220   0.2685 -0.2161000 0.3728000 
1 1 1   11    4   10 o   13.780   0.1991   13.860   0.3074   13.700   0.2530 0.1564000 0.3982000 
1 1 1   11    4   13 f   4.0470   0.2233   4.0110   0.3106   4.0830   0.3210 -0.7156000E-01 0.4467000 
1 1 1   11    4   16 o   8.7230   0.2365   8.6930   0.3340   8.7530   0.3350 -0.6027000E-01 0.4731000 
1 1 1   11    4   19 o   2.4860   0.5287   2.4250   0.7920   2.5470   0.7007 -0.1220000 1.057000 
1 1 1   11    4   22 o   4.5570   0.5724   5.1850   0.7024   3.9290   0.9040 1.255000 1.145000 
1 1 1   11    4   25 o   2.9800   0.6659   2.6900   1.0300   3.2710   0.8442 -0.5815000 1.332000 
1 1 1   11    5  -24 o   2.0280   0.6109   1.9160   0.8125   2.1400   0.9124 -0.2246000 1.222000 
1 1 1   11    5  -21 o   4.3980   0.4375   4.3620   0.6131   4.4340   0.6241 -0.7256000E-01 0.8749000 
1 1 1   11    5  -18 o   12.040   0.2304   12.080   0.3039   11.990   0.3463 0.9031000E-01 0.4607000 
1 1 1   11    5  -15 o   5.3050   0.2608   5.2400   0.4164   5.3710   0.3141 -0.1313000 0.5216000 
1 1 1   11    5  -12 o   7.3880   0.1767   7.4930   0.2609   7.2820   0.2383 0.2105000 0.3533000 
1 1 1   11    5   -9 o   8.2390   0.1553   8.5080   0.2267   7.9690   0.2124 0.5390000 0.3107000 
1 1 1   11    5   -6 o   19.870   0.2237   19.920   0.3183   19.830   0.3143 0.8088000E-01 0.4473000 
1 1 1   11    5   -3 o   11.450   0.1926   11.370   0.2700   11.530   0.2748 -0.1630000 0.3853000 
1 1 1   11    5    3 o   25.240   0.3030   25.400   0.3850   25.090   0.4679 0.3152000 0.6059000 
1 1 1   11    5    6 o   8.2840   0.2255   8.4990   0.4101   8.0690   0.1875 0.4293000 0.4509000 
1 1 1   11    5    9 o   4.8920   0.1771   4.8720   0.2172   4.9130   0.2798 -0.4092000E-01 0.3542000 
1 1 1   11    5   12 o   15.540   0.2295   15.890   0.2788   15.190   0.3646 0.7036000 0.4590000 
1 1 1   11    5   15 o   4.5400   0.3289   4.5400   0.3289  ?   ?       ?      ? 
1 1 1   11    5   18 o   5.0370   0.3591   4.8940   0.5255   5.1800   0.4896 -0.2861000 0.7182000 
1 1 1   11    5   21 o   2.5430   0.6728   2.9100   1.0880   2.1770   0.7917 0.7338000 1.346000 
1 1 1   11    5   24 o   2.0680   0.5999   2.1800   0.8975   1.9570   0.7963 0.2233000 1.200000 
1 1 1   11    6  -25 o   1.2570   0.4473   1.0610   0.5340   1.4530   0.7178 -0.3920000 0.8947000 
1 1 1   11    6  -22 o   3.0470   0.6631   2.7670   0.8773   3.3270   0.9945 -0.5602000 1.326000 
1 1 1   11    6  -19 o   14.840   0.2501   15.190   0.3324   14.500   0.3738 0.6934000 0.5002000 
1 1 1   11    6  -16 o   5.3490   0.2646   5.3580   0.3903   5.3390   0.3574 0.1931000E-01 0.5292000 
1 1 1   11    6  -13 o   13.680   0.1927   13.590   0.2790   13.770   0.2659 -0.1796000 0.3854000 
1 1 1   11    6  -10 o   5.4390   0.1934   5.4320   0.2636   5.4470   0.2832 -0.1541000E-01 0.3869000 
1 1 1   11    6   -7 o   12.920   0.1861   13.100   0.2436   12.750   0.2815 0.3424000 0.3723000 
1 1 1   11    6   -4 o   26.560   0.3223   26.590   0.4061   26.530   0.5006 0.6289000E-01 0.6446000 
1 1 1   11    6   -1 o   16.080   0.3313  ?   ?    16.080   0.3313      ?      ? 
1 1 1   11    6    2 o   22.250   0.2984   22.360   0.4239   22.130   0.4201 0.2359000 0.5968000 
1 1 1   11    6    5 o   15.620   0.2097   15.370   0.2554   15.870   0.3326 -0.5056000 0.4194000 
1 1 1   11    6    8 o   6.5070   0.1449   6.4260   0.1961   6.5880   0.2132 -0.1621000 0.2897000 
1 1 1   11    6   11 o   9.9880   0.1839   10.090   0.2257   9.8860   0.2904 0.2035000 0.3678000 
1 1 1   11    6   14 o   11.270   0.2197   11.030   0.2876   11.500   0.3320 -0.4705000 0.4393000 
1 1 1   11    6   17 o   5.1000   0.2929   4.8010   0.4577   5.4000   0.3657 -0.5995000 0.5859000 
1 1 1   11    6   20 o   4.6640   0.3955   4.7750   0.6001   4.5530   0.5152 0.2216000 0.7909000 
1 1 1   11    6   23 o   2.1160   0.6029   2.5970   0.9584   1.6340   0.7317 0.9637000 1.206000 
1 1 1   11    7  -23 o   4.1320   0.6558   4.2440   0.7266   4.0190   1.0920 0.2254000 1.312000 
1 1 1   11    7  -20 o   4.6910   0.3964   5.0890   0.5431   4.2920   0.5775 0.7966000 0.7927000 
1 1 1   11    7  -17 o   13.100   0.2702   13.510   0.3737   12.690   0.3905 0.8146000 0.5405000 
1 1 1   11    7  -14 o   6.1600   0.2248   6.0480   0.3656   6.2720   0.2619 -0.2239000 0.4497000 
1 1 1   11    7  -11 o   9.0660   0.2398   9.4600   0.4215   8.6710   0.2287 0.7892000 0.4795000 
1 1 1   11    7   -8 o   9.5640   0.1572   9.6180   0.2294   9.5100   0.2149 0.1085000 0.3143000 
1 1 1   11    7   -5 o   17.880   0.2919  ?   ?    17.880   0.2919      ?      ? 
1 1 1   11    7   -2 o   24.610   0.3311   24.520   0.4666   24.690   0.4700 -0.1700000 0.6623000 
1 1 1   11    7    1 o   25.030   0.3020   24.490   0.4614   25.560   0.3896 -1.071000 0.6039000 
1 1 1   11    7    4 o   3.2570   0.1682   3.3270   0.2369   3.1860   0.2390 0.1411000 0.3365000 
1 1 1   11    7    7 o   12.110   0.1611   12.210   0.2248   12.010   0.2308 0.1958000 0.3222000 
1 1 1   11    7   10 o   8.8130   0.1788   8.6430   0.2757   8.9830   0.2277 -0.3404000 0.3575000 
1 1 1   11    7   13 o   5.6490   0.1996   5.9540   0.2565   5.3430   0.3058 0.6108000 0.3991000 
1 1 1   11    7   16 o   19.280   0.2709   19.120   0.4178   19.440   0.3450 -0.3207000 0.5418000 
1 1 1   11    7   19 o   5.1580   0.3051   5.4740   0.3851   4.8430   0.4734 0.6310000 0.6103000 
1 1 1   11    7   22 o   4.5320   0.6284   3.9250   1.1330   5.1390   0.5439 -1.214000 1.257000 
1 1 1   11    7   25 o   1.7210   0.5696   1.9890   0.8907   1.4530   0.7102 0.5359000 1.139000 
1 1 1   11    8  -24 o   1.5290   0.5140   1.5180   0.7075   1.5390   0.7459 -0.2116000E-01 1.028000 
1 1 1   11    8  -21 o   3.4670   0.6302   4.3720   0.7118   2.5630   1.0400 1.809000 1.260000 
1 1 1   11    8  -18 o   13.860   0.2458   13.750   0.3273   13.980   0.3667 -0.2263000 0.4915000 
1 1 1   11    8  -15 o   5.7780   0.2451   5.7300   0.3880   5.8270   0.2995 -0.9692000E-01 0.4902000 
1 1 1   11    8  -12 o   7.3650   0.1803   7.6240   0.2660   7.1060   0.2435 0.5180000 0.3606000 
1 1 1   11    8   -9 o   7.5450   0.1667   7.3990   0.2457   7.6910   0.2252 -0.2916000 0.3333000 
1 1 1   11    8   -6 o   28.210   0.3069   27.920   0.4310   28.500   0.4371 -0.5746000 0.6138000 
1 1 1   11    8   -3 o   18.180   0.2914   17.650   0.4991   18.700   0.3009 -1.053000 0.5828000 
1 1 1   11    8    0 o   5.2670   0.2649  ?   ?    5.2670   0.2649      ?      ? 
1 1 1   11    8    3 o   31.950   0.3784   31.690   0.5806   32.220   0.4853 -0.5328000 0.7567000 
1 1 1   11    8    6 o   9.8630   0.1435   9.7500   0.2005   9.9750   0.2053 -0.2248000 0.2870000 
1 1 1   11    8    9 o   13.260   0.2006   13.290   0.2455   13.230   0.3173 0.6754000E-01 0.4012000 
1 1 1   11    8   12 o   14.740   0.2212   14.610   0.3437   14.870   0.2785 -0.2666000 0.4424000 
1 1 1   11    8   15 o   13.770   0.2131   13.500   0.2723   14.050   0.3278 -0.5561000 0.4261000 
1 1 1   11    8   18 o   4.6690   0.5189  ?   ?    4.6690   0.5189      ?      ? 
1 1 1   11    8   21 o   4.8590   0.4325   5.6620   0.4649   4.0560   0.7295 1.606000 0.8650000 
1 1 1   11    8   24 o   1.6830   0.5258   1.2620   0.6324   2.1040   0.8401 -0.8423000 1.052000 
1 1 1   11    9  -22 o   5.9790   0.4748   5.3890   0.7303   6.5690   0.6071 -1.180000 0.9496000 
1 1 1   11    9  -19 o   7.2420   0.4320  ?   ?    7.2420   0.4320      ?      ? 
1 1 1   11    9  -16 o   10.030   0.2337   9.7270   0.3287   10.340   0.3322 -0.6109000 0.4674000 
1 1 1   11    9  -13 o   15.130   0.2293   15.070   0.3616   15.190   0.2820 -0.1204000 0.4586000 
1 1 1   11    9  -10 o   9.6470   0.1984   9.5450   0.3203   9.7480   0.2341 -0.2024000 0.3968000 
1 1 1   11    9   -7 o   16.470   0.2008   16.450   0.2877   16.490   0.2803 -0.4427000E-01 0.4017000 
1 1 1   11    9   -4 o   10.050   0.1928   9.9770   0.2706   10.120   0.2747 -0.1457000 0.3856000 
1 1 1   11    9   -1 o   10.690   0.2189   11.370   0.3498  10.0000   0.2631 1.373000 0.4377000 
1 1 1   11    9    2 o   16.050   0.2631   16.150   0.2664   15.950   0.4537 0.1964000 0.5261000 
1 1 1   11    9    5 o   11.690   0.1570   11.910   0.2234   11.460   0.2206 0.4554000 0.3140000 
1 1 1   11    9    8 o   25.290   0.2791   25.220   0.3919   25.350   0.3974 -0.1244000 0.5581000 
1 1 1   11    9   11 o   12.120   0.2067   11.950   0.2478   12.280   0.3309 -0.3328000 0.4134000 
1 1 1   11    9   14 o   16.050   0.2285   15.890   0.2897   16.220   0.3533 -0.3370000 0.4569000 
1 1 1   11    9   17 o   6.3500   0.2743   6.5870   0.3709   6.1140   0.4041 0.4735000 0.5485000 
1 1 1   11    9   20 o   3.2520   0.5511   3.0030   0.8152   3.5010   0.7419 -0.4980000 1.102000 
1 1 1   11    9   23 o   2.9230   0.6556   2.9710   0.8372   2.8750   1.0090 0.9575000E-01 1.311000 
1 1 1   11   10  -23 o   2.5940   0.6918   2.4760   0.8934   2.7110   1.0560 -0.2357000 1.384000 
1 1 1   11   10  -20 o   2.1820   0.6087   2.3980   0.8728   1.9670   0.8488 0.4315000 1.217000 
1 1 1   11   10  -17 o   11.040   0.2647   11.230   0.3956   10.840   0.3518 0.3886000 0.5294000 
1 1 1   11   10  -14 o   4.0460   0.3031   3.8660   0.4901   4.2250   0.3567 -0.3590000 0.6062000 
1 1 1   11   10  -11 o   6.3300   0.2173   6.6680   0.3450   5.9920   0.2644 0.6763000 0.4346000 
1 1 1   11   10   -8 o   3.0550   0.2730   3.2960   0.4006   2.8140   0.3710 0.4813000 0.5460000 
1 1 1   11   10   -5 o   5.4230   0.1723   5.4750   0.2541   5.3720   0.2326 0.1026000 0.3445000 
1 1 1   11   10   -2 o   9.2520   0.1863   8.8320   0.2569   9.6730   0.2699 -0.8406000 0.3726000 
1 1 1   11   10    1 f   7.6090   0.1605   7.8220   0.1871   7.3960   0.2608 0.4269000 0.3210000 
1 1 1   11   10    4 o   5.8510   0.1728   6.4360   0.2780   5.2660   0.2053 1.170000 0.3456000 
1 1 1   11   10    7 o   2.4210   0.2990   2.2320   0.4377   2.6100   0.4075 -0.3778000 0.5981000 
1 1 1   11   10   10 o   7.0540   0.1717   6.8740   0.2359   7.2350   0.2496 -0.3609000 0.3434000 
1 1 1   11   10   13 o   15.310   0.2203   15.180   0.2817   15.450   0.3389 -0.2733000 0.4407000 
1 1 1   11   10   16 f   16.800   0.2717   16.510   0.3888   17.080   0.3796 -0.5785000 0.5434000 
1 1 1   11   10   19 o   4.1130   0.4051   3.7070   0.6064   4.5190   0.5374 -0.8122000 0.8103000 
1 1 1   11   10   22 o   1.8710   0.5708   1.8200   0.8127   1.9220   0.8018 -0.1025000 1.142000 
1 1 1   11   11  -24 o   1.5350   0.5141   1.6860   0.7684   1.3850   0.6830 0.3007000 1.028000 
1 1 1   11   11  -21 o   5.2660   0.4331   5.7610   0.5656   4.7710   0.6559 0.9901000 0.8661000 
1 1 1   11   11  -18 o   4.6950   0.3854   4.3880   0.6496   5.0020   0.4149 -0.6146000 0.7708000 
1 1 1   11   11  -15 o   15.670   0.2213   15.740   0.3241   15.610   0.3014 0.1270000 0.4426000 
1 1 1   11   11  -12 o   7.5410   0.2137   7.5120   0.3411   7.5700   0.2575 -0.5799000E-01 0.4274000 
1 1 1   11   11   -9 o   11.750   0.1976   11.600   0.2593   11.900   0.2982 -0.2951000 0.3952000 
1 1 1   11   11   -6 o   12.870   0.1758   12.680   0.2496   13.070   0.2475 -0.3972000 0.3515000 
1 1 1   11   11   -3 o   6.3070   0.1923   6.1610   0.2683   6.4520   0.2756 -0.2915000 0.3846000 
1 1 1   11   11    0 o   6.3060   0.1623   6.3180   0.2541   6.2940   0.2021 0.2348000E-01 0.3247000 
1 1 1   11   11    3 o   19.330   0.2210   19.120   0.3089   19.530   0.3160 -0.4066000 0.4419000 
1 1 1   11   11    6 o   11.120   0.1614   11.430   0.2284   10.820   0.2281 0.6103000 0.3227000 
1 1 1   11   11    9 o   13.820   0.2120   13.760   0.2549   13.880   0.3388 -0.1214000 0.4240000 
1 1 1   11   11   12 f   9.5400   0.2000   9.4530   0.2739   9.6260   0.2914 -0.1727000 0.3999000 
1 1 1   11   11   15 o   6.3500   0.2372   6.5020   0.3308   6.1980   0.3402 0.3039000 0.4745000 
1 1 1   11   11   18 o   9.1770   0.2418   9.1690   0.3101   9.1850   0.3711 -0.1686000E-01 0.4836000 
1 1 1   11   11   21 o   2.0190   0.5632   1.7140   0.7404   2.3230   0.8489 -0.6089000 1.126000 
1 1 1   11   11   24 o   1.5330   0.5128   1.5110   0.7176   1.5540   0.7326 -0.4259000E-01 1.026000 
1 1 1   11   12  -22 o   4.0070   0.5795   4.1500   0.7703   3.8640   0.8660 0.2856000 1.159000 
1 1 1   11   12  -19 o   8.4120   0.3060   8.1270   0.4954   8.6960   0.3594 -0.5695000 0.6121000 
1 1 1   11   12  -16 f   8.8370   0.2328   8.6350   0.3646   9.0380   0.2895 -0.4026000 0.4656000 
1 1 1   11   12  -13 o   17.530   0.2283   17.700   0.3329   17.360   0.3124 0.3383000 0.4565000 
1 1 1   11   12  -10 o   5.3060   0.2202   5.2340   0.3395   5.3790   0.2804 -0.1449000 0.4403000 
1 1 1   11   12   -7 o   18.080   0.2180   18.320   0.3131   17.850   0.3035 0.4658000 0.4361000 
1 1 1   11   12   -4 o   8.8810   0.1573   8.8180   0.2217   8.9450   0.2231 -0.1274000 0.3146000 
1 1 1   11   12   -1 o   9.6910   0.2737  ?   ?    9.6910   0.2737      ?      ? 
1 1 1   11   12    2 o   7.7970   0.1857   7.8170   0.2597   7.7770   0.2656 0.3999000E-01 0.3715000 
1 1 1   11   12    5 o   12.190   0.1667   12.150   0.2322   12.230   0.2392 -0.8318000E-01 0.3334000 
1 1 1   11   12    8 o   14.910   0.1915   14.890   0.2669   14.930   0.2748 -0.4684000E-01 0.3831000 
1 1 1   11   12   11 o   8.2140   0.2362   8.2980   0.3877   8.1300   0.2697 0.1676000 0.4723000 
1 1 1   11   12   14 o   6.2800   0.2304   6.3810   0.3230   6.1790   0.3286 0.2024000 0.4608000 
1 1 1   11   12   17 o   9.8600   0.3030   9.8600   0.3030  ?   ?       ?      ? 
1 1 1   11   12   20 o   2.3430   0.5635   2.7900   0.7916   1.8960   0.8022 0.8942000 1.127000 
1 1 1   11   12   23 o   1.5390   0.5212   1.4640   0.7081   1.6140   0.7648 -0.1498000 1.042000 
1 1 1   11   13  -23 o   1.6910   0.5488   1.8420   0.7976   1.5400   0.7540 0.3022000 1.098000 
1 1 1   11   13  -20 o   1.8410   0.5549   1.7610   0.7941   1.9210   0.7753 -0.1602000 1.110000 
1 1 1   11   13  -17 o   11.760   0.2620   11.410   0.3599   12.100   0.3808 -0.6890000 0.5239000 
1 1 1   11   13  -14 o   10.270   0.2110   10.350   0.3087   10.190   0.2877 0.1566000 0.4220000 
1 1 1   11   13  -11 o   7.6420   0.2474   7.8850   0.3912   7.3980   0.3028 0.4865000 0.4948000 
1 1 1   11   13   -8 o   17.230   0.2374   17.240   0.3047   17.210   0.3641 0.3222000E-01 0.4748000 
1 1 1   11   13   -5 o   6.2700   0.1978   6.4220   0.2518   6.1180   0.3051 0.3040000 0.3956000 
1 1 1   11   13   -2 o   14.250   0.2089   14.600   0.3297   13.890   0.2567 0.7070000 0.4179000 
1 1 1   11   13    1 o   22.090   0.2801   22.620   0.3580   21.570   0.4308 1.047000 0.5601000 
1 1 1   11   13    4 o   5.8240   0.1890   5.3320   0.3048   6.3150   0.2234 -0.9835000 0.3779000 
1 1 1   11   13    7 o   7.2980   0.1647   7.3530   0.2256   7.2430   0.2401 0.1104000 0.3295000 
1 1 1   11   13   10 o   14.840   0.2628   14.480   0.4416   15.200   0.2850 -0.7273000 0.5255000 
1 1 1   11   13   13 o   12.860   0.1970   12.860   0.2697   12.870   0.2873 -0.1289000E-01 0.3941000 
1 1 1   11   13   16 o   13.430   0.2434   13.110   0.3704   13.750   0.3158 -0.6448000 0.4868000 
1 1 1   11   13   19 o   5.7860   0.3351   5.5060   0.4419   6.0670   0.5039 -0.5609000 0.6702000 
1 1 1   11   13   22 o   1.6740   0.5431   1.5630   0.7368   1.7850   0.7980 -0.2215000 1.086000 
1 1 1   11   14  -21 o   2.3260   0.6442   2.2360   0.9439   2.4160   0.8770 -0.1802000 1.288000 
1 1 1   11   14  -18 o   11.250   0.2804   11.040   0.4571   11.470   0.3248 -0.4288000 0.5607000 
1 1 1   11   14  -15 o   5.1560   0.3393   6.0140   0.5004   4.2980   0.4584 1.715000 0.6786000 
1 1 1   11   14  -12 o   3.5970   0.5366   3.6560   0.8442   3.5380   0.6626 0.1186000 1.073000 
1 1 1   11   14   -9 o   11.350   0.2063   11.610   0.3308   11.090   0.2467 0.5226000 0.4126000 
1 1 1   11   14   -6 o   16.610   0.2076   16.430   0.2933   16.790   0.2938 -0.3599000 0.4151000 
1 1 1   11   14   -3 o   12.630   0.1740   12.510   0.2447   12.750   0.2475 -0.2357000 0.3480000 
1 1 1   11   14    0 f   12.790   0.3031  ?   ?    12.790   0.3031      ?      ? 
1 1 1   11   14    3 o   12.840   0.2191   12.710   0.3080   12.970   0.3118 -0.2581000 0.4383000 
1 1 1   11   14    6 f   10.950   0.1672   11.040   0.2318   10.850   0.2410 0.1850000 0.3344000 
1 1 1   11   14    9 o   23.210   0.3973   23.220   0.3716   23.200   0.7024 0.2545000E-01 0.7946000 
1 1 1   11   14   12 o   19.840   0.2414   19.970   0.3390   19.720   0.3439 0.2557000 0.4829000 
1 1 1   11   14   15 o   13.550   0.2609   12.520   0.3308   14.580   0.4035 -2.055000 0.5217000 
1 1 1   11   14   18 o   8.3250   0.2794   8.9490   0.3834   7.7000   0.4065 1.248000 0.5588000 
1 1 1   11   14   21 o   1.6430   0.5206   1.6730   0.7281   1.6130   0.7444 0.6075000E-01 1.041000 
1 1 1   11   15  -22 o   1.5640   0.5168   1.6160   0.7431   1.5120   0.7185 0.1041000 1.034000 
1 1 1   11   15  -19 f   3.9070   0.5215   4.5080   0.7057   3.3060   0.7680 1.201000 1.043000 
1 1 1   11   15  -16 o   10.310   0.3078   9.9830   0.4657   10.630   0.4027 -0.6470000 0.6157000 
1 1 1   11   15  -13 o   22.040   0.2681   22.070   0.3856   22.000   0.3727 0.6554000E-01 0.5362000 
1 1 1   11   15  -10 o   14.150   0.2031   13.870   0.2945   14.430   0.2796 -0.5577000 0.4061000 
1 1 1   11   15   -7 o   12.150   0.2023   12.350   0.2650   11.940   0.3057 0.4135000 0.4046000 
1 1 1   11   15   -4 o   5.2950   0.1925   5.1440   0.2724   5.4450   0.2720 -0.3004000 0.3849000 
1 1 1   11   15   -1 o   13.430   0.2049   13.520   0.3230   13.330   0.2521 0.1852000 0.4097000 
1 1 1   11   15    2 o   3.3610   0.2190   2.9980   0.3227   3.7240   0.2962 -0.7262000 0.4380000 
1 1 1   11   15    5 o   6.6900   0.2229   5.9970   0.3141   7.3830   0.3163 -1.386000 0.4457000 
1 1 1   11   15    8 o   15.680   0.2452   15.670   0.3292   15.690   0.3634 -0.2155000E-01 0.4904000 
1 1 1   11   15   11 o   27.050   0.3060   27.150   0.4315   26.950   0.4340 0.2055000 0.6120000 
1 1 1   11   15   14 o   13.100   0.3670  ?   ?    13.100   0.3670      ?      ? 
1 1 1   11   15   17 o   9.8720   0.2869   8.8860   0.3385   10.860   0.4634 -1.971000 0.5739000 
1 1 1   11   15   20 o   5.1580   0.4041   5.2420   0.5262   5.0740   0.6133 0.1680000 0.8081000 
1 1 1   11   16  -20 o   4.3450   0.5724   4.2570   0.7433   4.4320   0.8707 -0.1746000 1.145000 
1 1 1   11   16  -17 o   4.0080   0.5597   3.8690   0.8818   4.1470   0.6897 -0.2780000 1.119000 
1 1 1   11   16  -14 o   8.9420   0.3132   8.2900   0.5083   9.5940   0.3661 -1.303000 0.6264000 
1 1 1   11   16  -11 o   7.1770   0.2735   6.8870   0.3619   7.4670   0.4101 -0.5801000 0.5470000 
1 1 1   11   16   -8 o   6.0370   0.2208   6.1270   0.3095   5.9480   0.3149 0.1789000 0.4415000 
1 1 1   11   16   -5 o   12.310   0.1804   12.390   0.2579   12.220   0.2523 0.1687000 0.3608000 
1 1 1   11   16   -2 o   24.790   0.3162   25.310   0.4998   24.270   0.3876 1.041000 0.6325000 
1 1 1   11   16    1 o   8.2390   0.1959   8.2650   0.2720   8.2140   0.2821 0.5088000E-01 0.3918000 
1 1 1   11   16    4 o   12.310   0.1991   12.550   0.2460   12.070   0.3130 0.4810000 0.3981000 
1 1 1   11   16    7 o   25.950   0.3577   25.960   0.4933   25.950   0.5180 0.1856000E-01 0.7153000 
1 1 1   11   16   10 o   20.070   0.2634   19.690   0.3941   20.440   0.3497 -0.7479000 0.5269000 
1 1 1   11   16   13 o   10.490   0.2234   10.690   0.2698   10.290   0.3562 0.4014000 0.4468000 
1 1 1   11   16   16 o   7.7250   0.4362   7.5130   0.7661   7.9370   0.4172 -0.4245000 0.8723000 
1 1 1   11   16   19 o   6.0810   0.3411   6.6140   0.4233   5.5480   0.5349 1.066000 0.6822000 
1 1 1   11   16   22 o   1.8140   0.5858   1.5100   0.7052   2.1180   0.9356 -0.6086000 1.172000 
1 1 1   11   17  -21 o   1.5790   0.5141   1.3830   0.6565   1.7760   0.7914 -0.3931000 1.028000 
1 1 1   11   17  -18 o   3.3370   0.5976   3.2800   0.9770   3.3940   0.6886 -0.1141000 1.195000 
1 1 1   11   17  -15 o   8.8190   0.2534   8.8890   0.3952   8.7500   0.3174 0.1389000 0.5069000 
1 1 1   11   17  -12 o   2.7230   0.6012   2.3780   0.8762   3.0680   0.8235 -0.6904000 1.202000 
1 1 1   11   17   -9 o   18.780   0.2363   19.140   0.3420   18.430   0.3261 0.7057000 0.4725000 
1 1 1   11   17   -6 o   5.4940   0.2910   5.5010   0.5044   5.4880   0.2904 0.1242000E-01 0.5820000 
1 1 1   11   17   -3 o   18.810   0.2526   18.950   0.3208   18.670   0.3903 0.2755000 0.5052000 
1 1 1   11   17    0 o   13.040   0.2068   13.050   0.3273   13.030   0.2530 0.1420000E-01 0.4137000 
1 1 1   11   17    3 o   12.590   0.2007   12.870   0.2512   12.310   0.3132 0.5598000 0.4015000 
1 1 1   11   17    6 o   8.4880   0.2572  ?   ?    8.4880   0.2572      ?      ? 
1 1 1   11   17    9 o   23.490   0.3091   23.600   0.3840   23.390   0.4844 0.2152000 0.6181000 
1 1 1   11   17   12 o   22.460   0.2678   22.300   0.3726   22.610   0.3848 -0.3021000 0.5356000 
1 1 1   11   17   15 o   3.2790   0.6512   3.6400   0.5731   2.9180   1.1700 0.7222000 1.302000 
1 1 1   11   17   18 o   7.2000   0.3015   7.5800   0.3864   6.8200   0.4631 0.7599000 0.6031000 
1 1 1   11   17   21 o   1.5140   0.5095   1.6250   0.7388   1.4030   0.7017 0.2223000 1.019000 
1 1 1   11   18  -19 o   2.8880   0.5942   2.5570   0.8693   3.2190   0.8103 -0.6621000 1.188000 
1 1 1   11   18  -16 o   7.0890   0.3428   7.0480   0.5353   7.1310   0.4284 -0.8244000E-01 0.6856000 
1 1 1   11   18  -13 o   12.190   0.2429   12.290   0.3241   12.080   0.3620 0.2123000 0.4859000 
1 1 1   11   18  -10 o   5.1280   0.3409   4.4920   0.5964   5.7650   0.3302 -1.273000 0.6817000 
1 1 1   11   18   -7 o   26.280   0.2972   26.420   0.4242   26.150   0.4163 0.2706000 0.5943000 
1 1 1   11   18   -4 o   20.880   0.2987   20.880   0.4179   20.870   0.4269 0.5270000E-02 0.5974000 
1 1 1   11   18   -1 o   8.0820   0.2045   8.1990   0.3297   7.9640   0.2420 0.2358000 0.4090000 
1 1 1   11   18    2 o   9.1120   0.2042   9.3540   0.2871   8.8710   0.2905 0.4833000 0.4084000 
1 1 1   11   18    5 f   16.340   0.2820   16.270   0.2906   16.400   0.4834 -0.1341000 0.5640000 
1 1 1   11   18    8 o   8.9730   0.1915   9.0960   0.2569   8.8500   0.2842 0.2459000 0.3831000 
1 1 1   11   18   11 o   15.260   0.2138   15.060   0.2940   15.450   0.3105 -0.3969000 0.4276000 
1 1 1   11   18   14 o   10.260   0.2207   10.460   0.2940   10.060   0.3293 0.4013000 0.4414000 
1 1 1   11   18   17 o   7.7830   0.2902   8.2070   0.3595   7.3600   0.4557 0.8476000 0.5804000 
1 1 1   11   18   20 o   2.4900   0.6056   2.8580   0.8556   2.1220   0.8573 0.7351000 1.211000 
1 1 1   11   19  -20 o   2.2120   0.6039   1.9400   0.8096   2.4850   0.8963 -0.5447000 1.208000 
1 1 1   11   19  -17 o   3.4260   0.5272   2.9410   0.8780   3.9100   0.5840 -0.9693000 1.054000 
1 1 1   11   19  -14 o   3.1090   0.5258   2.6870   0.8610   3.5310   0.6039 -0.8443000 1.052000 
1 1 1   11   19  -11 o   13.840   0.2746   13.790   0.3981   13.900   0.3783 -0.1014000 0.5492000 
1 1 1   11   19   -8 o   7.8240   0.2563   7.8480   0.4252   7.7990   0.2864 0.4937000E-01 0.5126000 
1 1 1   11   19   -5 o   23.170   0.2687   23.350   0.3841   22.990   0.3760 0.3644000 0.5375000 
1 1 1   11   19   -2 o   22.050   0.3821   21.980   0.4575   22.130   0.6122 -0.1533000 0.7643000 
1 1 1   11   19    1 o   23.670   0.3874  ?   ?    23.670   0.3874      ?      ? 
1 1 1   11   19    4 o   15.930   0.2764   16.100   0.2895   15.760   0.4710 0.3409000 0.5528000 
1 1 1   11   19    7 o   9.6250   0.1866   9.5990   0.2517   9.6520   0.2756 -0.5287000E-01 0.3732000 
1 1 1   11   19   10 o   7.9350   0.2135   7.7280   0.2963   8.1410   0.3075 -0.4122000 0.4270000 
1 1 1   11   19   13 o   2.8590   0.5160   2.3930   0.7349   3.3250   0.7246 -0.9317000 1.032000 
1 1 1   11   19   16 o   3.6510   0.5644   3.4100   0.6873   3.8930   0.8955 -0.4830000 1.129000 
1 1 1   11   19   19 o   2.2950   0.6049   2.5580   0.8539   2.0330   0.8571 0.5252000 1.210000 
1 1 1   11   20  -18 o   1.7260   0.5385   1.4550   0.7160   1.9960   0.8044 -0.5412000 1.077000 
1 1 1   11   20  -15 o   4.9650   0.4289   4.3120   0.6887   5.6170   0.5114 -1.305000 0.8578000 
1 1 1   11   20  -12 o   8.5800   0.3197   8.4780   0.5233   8.6830   0.3675 -0.2056000 0.6394000 
1 1 1   11   20   -9 o   7.5780   0.2176   7.5510   0.3249   7.6050   0.2896 -0.5395000E-01 0.4352000 
1 1 1   11   20   -6 o   2.9710   0.4090   2.8640   0.6049   3.0790   0.5507 -0.2148000 0.8180000 
1 1 1   11   20   -3 o   15.830   0.2439   15.950   0.3897   15.710   0.2934 0.2380000 0.4878000 
1 1 1   11   20    0 o   15.730   0.3192   15.680   0.5667   15.780   0.2941 -0.9910000E-01 0.6385000 
1 1 1   11   20    3 o   6.8120   0.2335   7.5790   0.3096   6.0440   0.3496 1.535000 0.4670000 
1 1 1   11   20    6 o   9.8240   0.2134   10.150   0.2578   9.4930   0.3402 0.6615000 0.4268000 
1 1 1   11   20    9 o   9.3210   0.3532  ?   ?    9.3210   0.3532      ?      ? 
1 1 1   11   20   12 o   12.330   0.2178   12.430   0.2981   12.220   0.3176 0.2126000 0.4356000 
1 1 1   11   20   15 o   5.5970   0.4624   4.7320   0.4995   6.4630   0.7783 -1.731000 0.9248000 
1 1 1   11   20   18 o   2.2860   0.5875   1.7790   0.7479   2.7930   0.9063 -1.014000 1.175000 
1 1 1   11   21  -19 o   1.5230   0.5027   1.6130   0.7443   1.4320   0.6758 0.1818000 1.005000 
1 1 1   11   21  -16 o   1.7300   0.5201   1.5130   0.7089   1.9480   0.7613 -0.4350000 1.040000 
1 1 1   11   21  -13 o   8.8770   0.2867   8.3040   0.4632   9.4510   0.3381 -1.148000 0.5735000 
1 1 1   11   21  -10 o   4.5630   0.4417   4.1780   0.7850   4.9490   0.4049 -0.7706000 0.8833000 
1 1 1   11   21   -7 o   10.900   0.1956   11.170   0.2845   10.620   0.2684 0.5488000 0.3911000 
1 1 1   11   21   -4 o   12.820   0.1960   12.780   0.2752   12.860   0.2793 -0.8504000E-01 0.3921000 
1 1 1   11   21   -1 o   6.5810   0.2518   6.6520   0.4115   6.5100   0.2903 0.1419000 0.5036000 
1 1 1   11   21    2 o   11.820   0.2122   12.210   0.2633   11.440   0.3328 0.7711000 0.4243000 
1 1 1   11   21    5 o   14.520   0.2026   14.740   0.2822   14.310   0.2909 0.4238000 0.4053000 
1 1 1   11   21    8 o   13.500   0.2217   13.730   0.3264   13.270   0.3000 0.4542000 0.4433000 
1 1 1   11   21   11 o   7.7820   0.2400   7.9280   0.3277   7.6370   0.3507 0.2905000 0.4800000 
1 1 1   11   21   14 o   3.9450   0.5924   3.3340   0.9709   4.5570   0.6790 -1.223000 1.185000 
1 1 1   11   21   17 o   1.6370   0.5133   1.7140   0.7351   1.5600   0.7166 0.1537000 1.027000 
1 1 1   11   22  -17 o   2.0590   0.5677   1.6280   0.7773   2.4910   0.8275 -0.8633000 1.135000 
1 1 1   11   22  -14 o   2.9240   0.4749   1.7330   0.7651   4.1150   0.5628 -2.382000 0.9498000 
1 1 1   11   22  -11 o   15.170   0.2971   15.230   0.4154   15.110   0.4250 0.1204000 0.5943000 
1 1 1   11   22   -8 o   1.5210   0.4934   1.8800   0.8187   1.1630   0.5509 0.7171000 0.9868000 
1 1 1   11   22   -5 o   10.440   0.2072   10.690   0.2791   10.190   0.3064 0.4965000 0.4145000 
1 1 1   11   22   -2 o   3.0840   0.4947   3.8160   0.6843   2.3520   0.7146 1.463000 0.9895000 
1 1 1   11   22    1 o   14.660   0.2020   14.630   0.2810   14.690   0.2903 -0.6118000E-01 0.4040000 
1 1 1   11   22    4 f   10.880   0.2246   12.100   0.2977   9.6610   0.3364 2.440000 0.4492000 
1 1 1   11   22    7 o   5.7790   0.3469   4.9140   0.5854   6.6440   0.3725 -1.730000 0.6939000 
1 1 1   11   22   10 o   3.3370   0.4684   2.8700   0.7149   3.8030   0.6052 -0.9334000 0.9367000 
1 1 1   11   22   13 o   2.4640   0.6121   2.0860   0.8692   2.8420   0.8621 -0.7564000 1.224000 
1 1 1   11   22   16 o   3.5180   0.5391   3.7800   0.6686   3.2560   0.8457 0.5243000 1.078000 
1 1 1   11   23  -18 f   1.2280   0.4350   1.2320   0.6274   1.2240   0.6027 0.8163000E-02 0.8700000 
1 1 1   11   23  -15 o   2.1570   0.5259   1.5870   0.7154   2.7280   0.7711 -1.141000 1.052000 
1 1 1   11   23  -12 o   8.0610   0.4624   8.4390   0.5287   7.6840   0.7589 0.7560000 0.9249000 
1 1 1   11   23   -9 o   6.9980   0.3319   6.6420   0.5717   7.3530   0.3372 -0.7109000 0.6638000 
1 1 1   11   23   -6 o   13.780   0.2070   13.710   0.2958   13.850   0.2896 -0.1322000 0.4140000 
1 1 1   11   23   -3 o   14.420   0.2415   14.430   0.3878   14.410   0.2880 0.1309000E-01 0.4831000 
1 1 1   11   23    0 o   2.2960   0.4622   1.8220   0.7356   2.7690   0.5598 -0.9468000 0.9244000 
1 1 1   11   23    3 o   6.3850   0.2393   6.8480   0.2740   5.9210   0.3924 0.9275000 0.4786000 
1 1 1   11   23    6 o   10.920   0.2166   10.550   0.2707   11.300   0.3382 -0.7500000 0.4332000 
1 1 1   11   23    9 o   14.080   0.2616   14.350   0.4094   13.800   0.3259 0.5508000 0.5233000 
1 1 1   11   23   12 o   4.4150   0.4629   4.7210   0.5278   4.1100   0.7605 0.6103000 0.9257000 
1 1 1   11   23   15 o   8.7290   0.3251   8.9470   0.3592   8.5110   0.5420 0.4359000 0.6503000 
1 1 1   11   23   18 o   2.6430   0.6004   3.2900   0.8631   1.9970   0.8348 1.293000 1.201000 
1 1 1   11   24  -16 f   1.5140   0.4853   1.2590   0.6100   1.7680   0.7550 -0.5091000 0.9706000 
1 1 1   11   24  -13 o   4.5110   0.4572   3.4160   0.8195   5.6060   0.4057 -2.190000 0.9144000 
1 1 1   11   24  -10 o   3.9380   0.5678   4.0400   0.9921   3.8370   0.5527 0.2028000 1.136000 
1 1 1   11   24   -7 o   2.9550   0.4752   2.7710   0.7255   3.1390   0.6140 -0.3678000 0.9504000 
1 1 1   11   24   -4 o   13.080   0.2776   13.420   0.3947   12.750   0.3904 0.6754000 0.5552000 
1 1 1   11   24   -1 o   4.0560   0.4627   4.3310   0.5886   3.7810   0.7141 0.5496000 0.9254000 
1 1 1   11   24    2 o   5.0740   0.2512   5.3890   0.3299   4.7580   0.3790 0.6313000 0.5025000 
1 1 1   11   24    5 o   4.8200   0.2838   4.5110   0.3926   5.1280   0.4100 -0.6180000 0.5676000 
1 1 1   11   24    8 o   8.8590   0.2240   9.0640   0.3071   8.6530   0.3262 0.4110000 0.4480000 
1 1 1   11   24   11 o   14.540   0.2825   14.630   0.3714   14.440   0.4257 0.1900000 0.5650000 
1 1 1   11   24   14 o   4.5910   0.4325   4.8680   0.5494   4.3140   0.6680 0.5543000 0.8649000 
1 1 1   11   24   17 o   2.1490   0.5971   1.9780   0.8203   2.3200   0.8680 -0.3421000 1.194000 
1 1 1   11   25  -14 o   2.7280   0.5767   2.6340   0.8620   2.8220   0.7662 -0.1885000 1.153000 
1 1 1   11   25  -11 o   2.6000   0.5568   3.0260   0.8207   2.1740   0.7527 0.8522000 1.114000 
1 1 1   11   25   -8 o   2.3490   0.5020   1.5880   0.7535   3.1110   0.6634 -1.523000 1.004000 
1 1 1   11   25   -5 o   9.2920   0.2088   9.1830   0.2934   9.4010   0.2971 -0.2185000 0.4176000 
1 1 1   11   25   -2 o   10.160   0.2442   10.270   0.2753   10.040   0.4034 0.2290000 0.4884000 
1 1 1   11   25    1 o   1.7810   0.4962   1.6420   0.7187   1.9200   0.6844 -0.2777000 0.9925000 
1 1 1   11   25    4 f   4.7050   0.4567   4.7050   0.4567  ?   ?       ?      ? 
1 1 1   11   25    7 o   3.8440   0.5340   3.9290   0.5426   3.7590   0.9199 0.1701000 1.068000 
1 1 1   11   25   10 o   12.320   0.3960   12.840   0.5882   11.810   0.5304 1.031000 0.7920000 
1 1 1   11   25   13 o   2.9690   0.6400   3.0960   0.9829   2.8410   0.8200 0.2554000 1.280000 
1 1 1   11   25   16 o   1.5770   0.5153   1.4140   0.6891   1.7400   0.7664 -0.3267000 1.031000 
1 1 1   11   26  -15 o   1.5200   0.4899   1.6640   0.7336   1.3750   0.6496 0.2889000 0.9799000 
1 1 1   11   26  -12 o   4.9430   0.4524   4.8570   0.7946   5.0290   0.4327 -0.1710000 0.9048000 
1 1 1   11   26   -9 o   5.2590   0.3468   5.0940   0.5015   5.4240   0.4792 -0.3301000 0.6937000 
1 1 1   11   26   -6 o   9.7050   0.2150   9.6930   0.3083   9.7170   0.2997 -0.2390000E-01 0.4299000 
1 1 1   11   26   -3 o   4.5260   0.5299   4.5060   0.7031   4.5460   0.7929 -0.4033000E-01 1.060000 
1 1 1   11   26    0 o   9.2870   0.2965   9.4010   0.4065   9.1740   0.4318 0.2262000 0.5930000 
1 1 1   11   26    3 o   8.7380   0.2054   8.8870   0.2742   8.5890   0.3059 0.2980000 0.4108000 
1 1 1   11   26    6 o   3.1680   0.4673   2.8440   0.6737   3.4920   0.6479 -0.6482000 0.9347000 
1 1 1   11   26    9 o   3.5070   0.6467   3.6560   0.8409   3.3580   0.9827 0.2984000 1.293000 
1 1 1   11   26   12 o   9.2990   0.2523   9.2670   0.3467   9.3310   0.3668 -0.6404000E-01 0.5047000 
1 1 1   11   26   15 o   1.8000   0.5631   1.8070   0.7928   1.7940   0.7999 0.1316000E-01 1.126000 
1 1 1   11   27  -13 o   2.0420   0.5201   1.4910   0.7147   2.5920   0.7558 -1.101000 1.040000 
1 1 1   11   27  -10 o   4.5600   0.3702   4.4090   0.5884   4.7110   0.4494 -0.3020000 0.7404000 
1 1 1   11   27   -7 o   6.2410   0.4596   6.2410   0.4596  ?   ?       ?      ? 
1 1 1   11   27   -4 o   7.4600   0.3073   7.3870   0.5277   7.5330   0.3151 -0.1456000 0.6147000 
1 1 1   11   27   -1 o   2.7020   0.5489   2.8110   0.6009   2.5930   0.9187 0.2178000 1.098000 
1 1 1   11   27    2 o   7.1490   0.2287   7.4120   0.2978   6.8860   0.3471 0.5256000 0.4573000 
1 1 1   11   27    5 o   1.7430   0.4873   1.9120   0.7021   1.5740   0.6761 0.3379000 0.9747000 
1 1 1   11   27    8 o   5.5980   0.3733   5.5450   0.4275   5.6510   0.6120 -0.1051000 0.7465000 
1 1 1   11   27   11 o   6.5890   0.3081   7.4900   0.3849   5.6880   0.4813 1.802000 0.6163000 
1 1 1   11   27   14 o   2.1230   0.6018   2.2240   0.8588   2.0210   0.8432 0.2030000 1.204000 
1 1 1   11   28  -11 o   2.7780   0.5186   2.3290   0.8165   3.2270   0.6396 -0.8983000 1.037000 
1 1 1   11   28   -8 o   9.7070   0.2239   9.7320   0.3282   9.6820   0.3047 0.4995000E-01 0.4478000 
1 1 1   11   28   -5 o   3.9160   0.3977   3.9360   0.5610   3.8960   0.5639 0.4001000E-01 0.7954000 
1 1 1   11   28   -2 o   5.0640   0.3915   4.8870   0.4160   5.2410   0.6632 -0.3545000 0.7829000 
1 1 1   11   28    1 o   7.1230   0.3536   7.0050   0.6257   7.2410   0.3293 -0.2356000 0.7071000 
1 1 1   11   28    4 o   1.9280   0.4903   1.5740   0.6667   2.2820   0.7190 -0.7087000 0.9806000 
1 1 1   11   28    7 o   8.6730   0.2706   9.5460   0.3258   7.7990   0.4323 1.747000 0.5413000 
1 1 1   11   28   10 o   1.3920   0.4599   1.4310   0.6507   1.3530   0.6502 0.7770000E-01 0.9199000 
1 1 1   11   28   13 o   1.2590   0.4347   1.2770   0.6298   1.2410   0.5993 0.3537000E-01 0.8693000 
1 1 1   11   29  -12 o   2.2080   0.5941   2.1250   0.7829   2.2920   0.8938 -0.1666000 1.188000 
1 1 1   11   29   -9 o   2.7790   0.5061   2.7490   0.7601   2.8090   0.6685 -0.5976000E-01 1.012000 
1 1 1   11   29   -6 o   3.9840   0.3453   3.7670   0.5159   4.2000   0.4590 -0.4325000 0.6905000 
1 1 1   11   29   -3 o   7.6840   0.3253   8.0300   0.3556   7.3380   0.5449 0.6922000 0.6506000 
1 1 1   11   29    0 o   2.9110   0.6606   2.9110   0.6606  ?   ?       ?      ? 
1 1 1   11   29    3 o   5.7110   0.2980   6.1890   0.3274   5.2320   0.4980 0.9576000 0.5960000 
1 1 1   11   29    6 o   4.5410   0.3757   4.2410   0.5784   4.8410   0.4797 -0.6000000 0.7515000 
1 1 1   11   29    9 o   1.7850   0.5559   1.7510   0.8248   1.8200   0.7455 -0.6843000E-01 1.112000 
1 1 1   11   29   12 o   2.5110   0.5782   2.9330   0.8466   2.0890   0.7879 0.8445000 1.156000 
1 1 1   11   30  -10 o   1.5620   0.4715   1.6000   0.6772   1.5250   0.6563 0.7475000E-01 0.9431000 
1 1 1   11   30   -7 o   1.9190   0.4897   2.0480   0.6926   1.7900   0.6924 0.2580000 0.9794000 
1 1 1   11   30   -4 o   10.850   0.2783   11.180   0.2919   10.530   0.4738 0.6456000 0.5565000 
1 1 1   11   30   -1 o   3.9580   0.4281   4.4150   0.5495   3.5020   0.6567 0.9129000 0.8563000 
1 1 1   11   30    2 o   6.4460   0.2694   6.6770   0.4085   6.2160   0.3513 0.4607000 0.5388000 
1 1 1   11   30    5 o   4.0440   0.3408   4.2990   0.4666   3.7890   0.4969 0.5102000 0.6817000 
1 1 1   11   30    8 o   2.4330   0.5219   3.0760   0.7495   1.7900   0.7265 1.286000 1.044000 
1 1 1   11   31   -8 o   1.6200   0.4590   1.3770   0.6043   1.8630   0.6909 -0.4865000 0.9179000 
1 1 1   11   31   -5 f   1.9330   0.4796   1.4210   0.6718   2.4460   0.6847 -1.025000 0.9592000 
1 1 1   11   31   -2 o   3.2690   0.4206   3.5620   0.5287   2.9750   0.6542 0.5870000 0.8411000 
1 1 1   11   31    1 o   2.0220   0.5844   1.5800   0.7236   2.4640   0.9178 -0.8843000 1.169000 
1 1 1   11   31    4 o   4.1970   0.3168   4.5380   0.4215   3.8550   0.4729 0.6830000 0.6335000 
1 1 1   11   31    7 o   3.9180   0.3651   3.9930   0.5358   3.8420   0.4962 0.1516000 0.7302000 
1 1 1   11   32   -6 o   1.4760   0.4361   1.5000   0.6174   1.4520   0.6161 0.4821000E-01 0.8722000 
1 1 1   11   32   -3 o   1.7540   0.4565   1.6420   0.6271   1.8660   0.6636 -0.2239000 0.9131000 
1 1 1   11   32    0 o   2.3310   0.4736   2.5180   0.6353   2.1450   0.7025 0.3731000 0.9471000 
1 1 1   11   32    3 o   1.7920   0.4228   2.4360   0.6582   1.1470   0.5309 1.288000 0.8457000 
1 1 1   11   32    6 o   4.0270   0.3515   4.8520   0.4674   3.2010   0.5251 1.651000 0.7030000 
1 1 1   11   33   -4 o   1.1430   0.4126   1.1150   0.5673   1.1720   0.5994 -0.5719000E-01 0.8253000 
1 1 1   11   33   -1 o   1.1990   0.3862   1.1520   0.5355   1.2460   0.5567 -0.9364000E-01 0.7725000 
1 1 1   11   33    2 o   4.2140   0.3979   3.7910   0.7116   4.6360   0.3564 -0.8459000 0.7959000 
1 1 1   12    1  -25 o   1.6810   0.5778   1.8560   0.8845   1.5050   0.7437 0.3513000 1.156000 
1 1 1   12    1  -22 o   8.7090   0.3076   8.2390   0.4382   9.1800   0.4318 -0.9407000 0.6152000 
1 1 1   12    1  -19 o   11.290   0.2187   11.270   0.2597   11.310   0.3520 -0.4158000E-01 0.4374000 
1 1 1   12    1  -16 o   4.2270   0.2862   4.3370   0.3603   4.1180   0.4447 0.2195000 0.5723000 
1 1 1   12    1  -13 o   3.0640   0.2974   3.0440   0.3500   3.0830   0.4809 -0.3962000E-01 0.5948000 
1 1 1   12    1  -10 f   13.380   0.2596   13.380   0.2596  ?   ?       ?      ? 
1 1 1   12    1   -7 o   16.390   0.1943   16.330   0.2742   16.460   0.2754 -0.1252000 0.3886000 
1 1 1   12    1   -4 o   28.150   0.2986   28.290   0.4256   28.010   0.4191 0.2831000 0.5973000 
1 1 1   12    1   -1 o   18.090   0.1997   18.080   0.2829   18.090   0.2819 -0.1206000E-01 0.3994000 
1 1 1   12    1    2 o   14.390   0.1913   14.670   0.3057   14.110   0.2301 0.5690000 0.3826000 
1 1 1   12    1    5 o   25.020   0.3015   24.980   0.4691   25.060   0.3789 -0.7935000E-01 0.6031000 
1 1 1   12    1    8 o   14.310   0.2004   14.320   0.3130   14.300   0.2503 0.2355000E-01 0.4008000 
1 1 1   12    1   11 o   11.790   0.1900   11.810   0.2960   11.760   0.2382 0.4872000E-01 0.3799000 
1 1 1   12    1   14 o   10.420   0.1939   10.440   0.2993   10.410   0.2465 0.3059000E-01 0.3877000 
1 1 1   12    1   17 o   10.120   0.2177   10.170   0.3407   10.060   0.2713 0.1123000 0.4355000 
1 1 1   12    1   20 o   8.3980   0.2630   8.0840   0.4162   8.7120   0.3216 -0.6280000 0.5260000 
1 1 1   12    1   23 o   4.9820   0.4826   4.2940   0.8335   5.6710   0.4866 -1.377000 0.9651000 
1 1 1   12    1   26 o   1.3330   0.4813   1.4300   0.7337   1.2360   0.6231 0.1931000 0.9626000 
1 1 1   12    2  -23 o   3.6130   0.7041   3.3400   0.9444   3.8860   1.0450 -0.5457000 1.408000 
1 1 1   12    2  -20 o   2.3740   0.5550   2.7780   0.6837   1.9690   0.8745 0.8085000 1.110000 
1 1 1   12    2  -17 o   5.0170   0.3145   4.7350   0.4743   5.2980   0.4130 -0.5629000 0.6289000 
1 1 1   12    2  -14 o   10.330   0.1956   10.360   0.2534   10.300   0.2981 0.6742000E-01 0.3913000 
1 1 1   12    2  -11 o   12.070   0.1944   12.300   0.2504   11.830   0.2974 0.4745000 0.3888000 
1 1 1   12    2   -8 o   15.820   0.2122   15.890   0.3268   15.750   0.2707 0.1376000 0.4244000 
1 1 1   12    2   -5 o   16.590   0.2171   16.910   0.2768   16.270   0.3346 0.6390000 0.4343000 
1 1 1   12    2   -2 o   41.270   0.4295   41.700   0.6139   40.840   0.6009 0.8587000 0.8590000 
1 1 1   12    2    1 o   12.440   0.1743   12.580   0.2783   12.290   0.2101 0.2934000 0.3487000 
1 1 1   12    2    4 o   6.0420   0.1142   5.8540   0.1602   6.2290   0.1629 -0.3757000 0.2285000 
1 1 1   12    2    7 o   23.280   0.2864   23.180   0.4442   23.380   0.3615 -0.2075000 0.5727000 
1 1 1   12    2   10 o   4.8310   0.3756   6.2470   0.2820   3.4150   0.6962 2.833000 0.7512000 
1 1 1   12    2   13 o   11.320   0.1953   11.300   0.3048   11.330   0.2444 -0.2394000E-01 0.3907000 
1 1 1   12    2   16 o   17.660   0.3476   17.980   0.5847   17.330   0.3760 0.6479000 0.6952000 
1 1 1   12    2   19 o   15.860   0.2515   15.930   0.3917   15.790   0.3156 0.1445000 0.5030000 
1 1 1   12    2   22 o   2.6070   0.6831   3.2380   1.1000   1.9760   0.8107 1.263000 1.366000 
1 1 1   12    2   25 o   1.5200   0.5169   1.6920   0.8058   1.3490   0.6478 0.3435000 1.034000 
1 1 1   12    3  -24 o   3.5170   0.6044   3.9860   0.6487   3.0480   1.0200 0.9380000 1.209000 
1 1 1   12    3  -21 o   4.2790   0.4470   4.7270   0.4850   3.8310   0.7510 0.8958000 0.8940000 
1 1 1   12    3  -18 o   12.550   0.2318   12.770   0.3007   12.330   0.3529 0.4407000 0.4637000 
1 1 1   12    3  -15 o   11.000   0.2041   11.060   0.2681   10.940   0.3077 0.1139000 0.4081000 
1 1 1   12    3  -12 o   5.9710   0.2140   5.9200   0.2717   6.0220   0.3307 -0.1017000 0.4280000 
1 1 1   12    3   -9 o   7.0680   0.1634   6.9490   0.2482   7.1860   0.2124 -0.2377000 0.3267000 
1 1 1   12    3   -6 o   6.9140   0.2727   6.9140   0.2727  ?   ?       ?      ? 
1 1 1   12    3   -3 o   26.740   0.2856   26.840   0.4060   26.640   0.4018 0.2006000 0.5712000 
1 1 1   12    3    0 o   31.250   0.3293   31.060   0.4622   31.440   0.4691 -0.3743000 0.6585000 
1 1 1   12    3    3 o   13.400   0.1773   13.250   0.2713   13.550   0.2285 -0.2966000 0.3547000 
1 1 1   12    3    6 o   16.960   0.2237   16.680   0.2706   17.250   0.3564 -0.5718000 0.4475000 
1 1 1   12    3    9 o   15.630   0.2108   15.680   0.2650   15.570   0.3279 0.1154000 0.4216000 
1 1 1   12    3   12 o   19.820   0.2932   19.670   0.4050   19.980   0.4240 -0.3088000 0.5864000 
1 1 1   12    3   15 o   17.820   0.3115   18.000   0.5387   17.630   0.3131 0.3695000 0.6230000 
1 1 1   12    3   18 o   6.4240   0.3042   7.0600   0.3988   5.7870   0.4594 1.272000 0.6083000 
1 1 1   12    3   21 o   6.5610   0.4146   6.7840   0.7252   6.3370   0.4019 0.4468000 0.8292000 
1 1 1   12    3   24 o   4.0380   0.5673   4.7210   0.8130   3.3550   0.7915 1.366000 1.135000 
1 1 1   12    4  -25 o   1.4190   0.4949   1.2090   0.5933   1.6300   0.7923 -0.4204000 0.9898000 
1 1 1   12    4  -22 o   3.2660   0.6716   3.6630   0.7787   2.8690   1.0940 0.7934000 1.343000 
1 1 1   12    4  -19 o   4.1500   0.3999   4.1460   0.5541   4.1540   0.5768 -0.7667000E-02 0.7998000 
1 1 1   12    4  -16 o   11.100   0.2399   11.000   0.3514   11.200   0.3267 -0.2008000 0.4798000 
1 1 1   12    4  -13 o   7.4960   0.1862   7.5770   0.2724   7.4160   0.2539 0.1612000 0.3724000 
1 1 1   12    4  -10 o   14.710   0.2100   14.420   0.2704   14.990   0.3213 -0.5739000 0.4199000 
1 1 1   12    4   -7 o   26.920   0.3266   26.750   0.5050   27.090   0.4144 -0.3354000 0.6532000 
1 1 1   12    4   -4 o   11.840   0.1925   11.520   0.2784   12.160   0.2658 -0.6444000 0.3849000 
1 1 1   12    4   -1 o   20.710   0.2547   20.840   0.3961   20.580   0.3202 0.2664000 0.5093000 
1 1 1   12    4    2 o   26.130   0.3134   27.150   0.4979   25.100   0.3807 2.052000 0.6268000 
1 1 1   12    4    5 f   10.310   0.1410   10.450   0.1995   10.170   0.1994 0.2828000 0.2821000 
1 1 1   12    4    8 o   16.480   0.1952   16.400   0.2724   16.560   0.2798 -0.1567000 0.3905000 
1 1 1   12    4   11 o   11.900   0.1705   12.000   0.2369   11.810   0.2453 0.1929000 0.3410000 
1 1 1   12    4   14 o   6.8260   0.2081   6.7940   0.3271   6.8580   0.2574 -0.6440000E-01 0.4162000 
1 1 1   12    4   17 o   12.600   0.2275   12.590   0.3534   12.600   0.2865 -0.1318000E-01 0.4549000 
1 1 1   12    4   20 o   5.8350   0.3286   6.5070   0.4760   5.1630   0.4532 1.344000 0.6572000 
1 1 1   12    4   23 o   3.7390   0.5626   2.6550   0.9752   4.8230   0.5612 -2.167000 1.125000 
1 1 1   12    5  -23 o   3.3120   0.6919   3.5790   0.9846   3.0450   0.9724 0.5338000 1.384000 
1 1 1   12    5  -20 o   4.0920   0.4349   4.1450   0.6148   4.0400   0.6152 0.1048000 0.8698000 
1 1 1   12    5  -17 o   6.2740   0.6877   6.2740   0.6877  ?   ?       ?      ? 
1 1 1   12    5  -14 o   9.4430   0.1845   9.0820   0.2705   9.8040   0.2509 -0.7212000 0.3690000 
1 1 1   12    5  -11 o   7.2730   0.1963   7.4260   0.3171   7.1190   0.2315 0.3076000 0.3926000 
1 1 1   12    5   -8 o   16.400   0.1988   16.050   0.2778   16.760   0.2846 -0.7088000 0.3977000 
1 1 1   12    5   -5 o   1.5450   0.3944   1.6720   0.5668   1.4180   0.5487 0.2533000 0.7889000 
1 1 1   12    5   -2 o   4.7530   0.1916   4.7470   0.2644   4.7600   0.2773 -0.1284000E-01 0.3832000 
1 1 1   12    5    1 o   10.370   0.1691   10.340   0.2380   10.400   0.2404 -0.6401000E-01 0.3382000 
1 1 1   12    5    4 o   4.5350   0.1302   4.8930   0.1770   4.1770   0.1909 0.7151000 0.2604000 
1 1 1   12    5    7 o   17.710   0.2787   17.860   0.2887   17.560   0.4769 0.3045000 0.5575000 
1 1 1   12    5   10 o   12.390   0.1895   12.490   0.2913   12.290   0.2425 0.2002000 0.3790000 
1 1 1   12    5   13 o   19.000   0.2745   18.940   0.3924   19.060   0.3839 -0.1184000 0.5489000 
1 1 1   12    5   16 o   21.440   0.2907   21.300   0.4517   21.580   0.3660 -0.2826000 0.5813000 
1 1 1   12    5   19 o   6.4400   0.2942   6.4950   0.4635   6.3850   0.3626 0.1099000 0.5885000 
1 1 1   12    5   22 o   2.0690   0.6144   2.0790   0.9411   2.0580   0.7903 0.2164000E-01 1.229000 
1 1 1   12    5   25 o   1.4200   0.4819   1.1230   0.5727   1.7180   0.7751 -0.5950000 0.9637000 
1 1 1   12    6  -24 o   2.0190   0.6169   1.4750   0.6979   2.5630   1.0170 -1.088000 1.234000 
1 1 1   12    6  -21 o   3.3500   0.7084   3.4860   0.9777   3.2150   1.0250 0.2707000 1.417000 
1 1 1   12    6  -18 o   9.1350   0.2437   9.1410   0.3312   9.1280   0.3577 0.1358000E-01 0.4875000 
1 1 1   12    6  -15 o   11.840   0.2057   11.820   0.2978   11.860   0.2837 -0.3714000E-01 0.4114000 
1 1 1   12    6  -12 o   9.0360   0.1966   9.0530   0.3122   9.0190   0.2390 0.3332000E-01 0.3932000 
1 1 1   12    6   -9 o   9.6820   0.1621   9.7690   0.2347   9.5960   0.2237 0.1730000 0.3243000 
1 1 1   12    6   -6 o   8.7580   0.1612   9.0080   0.2152   8.5080   0.2400 0.5001000 0.3224000 
1 1 1   12    6   -3 o   22.680   0.3101   22.700   0.4383   22.660   0.4387 0.4109000E-01 0.6202000 
1 1 1   12    6    0 f   15.100   0.2200   15.770   0.3084   14.420   0.3139 1.352000 0.4400000 
1 1 1   12    6    3 o   15.150   0.1994   15.650   0.2598   14.650   0.3026 1.001000 0.3988000 
1 1 1   12    6    6 f   10.060   0.1823   10.260   0.2759   9.8530   0.2385 0.4114000 0.3647000 
1 1 1   12    6    9 o   5.1150   0.1943   5.2360   0.2330   4.9940   0.3110 0.2424000 0.3886000 
1 1 1   12    6   12 o   13.390   0.2158   13.390   0.2555   13.400   0.3478 -0.6110000E-02 0.4316000 
1 1 1   12    6   15 o   26.480   0.3002   26.470   0.4219   26.490   0.4272 -0.2051000E-01 0.6004000 
1 1 1   12    6   18 o   9.3870   0.3582   9.8900   0.3011   8.8840   0.6501 1.006000 0.7164000 
1 1 1   12    6   21 o   4.6770   0.5524   5.5700   0.6126   3.7850   0.9194 1.785000 1.105000 
1 1 1   12    6   24 o   2.3190   0.6493   2.0130   0.9486   2.6250   0.8869 -0.6122000 1.299000 
1 1 1   12    7  -25 o   1.1480   0.5982  ?   ?    1.1480   0.5982      ?      ? 
1 1 1   12    7  -22 o   2.3380   0.5927   2.9580   0.8871   1.7170   0.7863 1.241000 1.185000 
1 1 1   12    7  -19 o   7.7430   0.2671   7.9950   0.3833   7.4900   0.3721 0.5051000 0.5342000 
1 1 1   12    7  -16 o   2.5730   0.8291  ?   ?    2.5730   0.8291      ?      ? 
1 1 1   12    7  -13 f   10.340   0.1850   10.100   0.2761   10.580   0.2464 -0.4767000 0.3701000 
1 1 1   12    7  -10 o   5.6710   0.2859   5.4170   0.2812   5.9260   0.4979 -0.5089000 0.5718000 
1 1 1   12    7   -7 o   16.430   0.1992   16.310   0.2830   16.550   0.2804 -0.2363000 0.3984000 
1 1 1   12    7   -4 o   12.600   0.2504   12.600   0.4036   12.610   0.2966 -0.2007000E-02 0.5008000 
1 1 1   12    7   -1 o   7.5090   0.2514  ?   ?    7.5090   0.2514      ?      ? 
1 1 1   12    7    2 o   15.620   0.2603  ?   ?    15.620   0.2603      ?      ? 
1 1 1   12    7    5 o   13.240   0.2358   13.000   0.2312   13.470   0.4109 -0.4711000 0.4715000 
1 1 1   12    7    8 o   9.6860   0.1540   9.3560   0.2097   10.020   0.2255 -0.6601000 0.3079000 
1 1 1   12    7   11 o   9.4590   0.1654   9.2790   0.2271   9.6390   0.2407 -0.3600000 0.3309000 
1 1 1   12    7   14 o   17.540   0.2399   17.500   0.3070   17.580   0.3687 -0.7814000E-01 0.4798000 
1 1 1   12    7   17 o   5.3620   0.2641   5.5200   0.3580   5.2050   0.3882 0.3151000 0.5281000 
1 1 1   12    7   20 o   2.7590   0.6726   2.7350   1.0270   2.7840   0.8691 -0.4845000E-01 1.345000 
1 1 1   12    7   23 o   1.9410   0.5852   2.1710   0.8939   1.7110   0.7556 0.4604000 1.170000 
1 1 1   12    8  -23 o   1.7620   0.5809   1.8820   0.8502   1.6430   0.7919 0.2388000 1.162000 
1 1 1   12    8  -20 o   3.2300   0.5856   3.1120   0.9160   3.3480   0.7299 -0.2366000 1.171000 
1 1 1   12    8  -17 o   10.880   0.2863   9.8390   0.4479   11.920   0.3568 -2.084000 0.5727000 
1 1 1   12    8  -14 o   15.160   0.2322   15.160   0.3075   15.160   0.3481 -0.2069000E-02 0.4644000 
1 1 1   12    8  -11 o   7.0520   0.1832   7.1320   0.2720   6.9730   0.2455 0.1588000 0.3664000 
1 1 1   12    8   -8 o   15.020   0.1906   15.150   0.2745   14.890   0.2646 0.2585000 0.3813000 
1 1 1   12    8   -5 o   3.4450   0.2891   2.9930   0.4516   3.8980   0.3612 -0.9042000 0.5783000 
1 1 1   12    8   -2 o   5.2810   0.2067   5.2550   0.1990   5.3060   0.3624 -0.5091000E-01 0.4135000 
1 1 1   12    8    1 o   14.360   0.1900   14.370   0.2884   14.360   0.2473 0.8969000E-02 0.3800000 
1 1 1   12    8    4 o   15.620   0.2134   15.250   0.2571   15.980   0.3407 -0.7285000 0.4268000 
1 1 1   12    8    7 o   8.2760   0.1483   8.1480   0.2027   8.4040   0.2166 -0.2560000 0.2966000 
1 1 1   12    8   10 o   7.9380   0.1616   7.9010   0.2232   7.9750   0.2337 -0.7421000E-01 0.3231000 
1 1 1   12    8   13 o   11.300   0.1923   11.360   0.2841   11.240   0.2594 0.1188000 0.3847000 
1 1 1   12    8   16 o   14.570   0.2510   14.830   0.3631   14.310   0.3465 0.5193000 0.5019000 
1 1 1   12    8   19 o   4.9980   0.3216   4.8630   0.4475   5.1330   0.4619 -0.2700000 0.6432000 
1 1 1   12    8   22 o   6.4300   0.5272   5.5720   0.9589   7.2880   0.4383 -1.717000 1.054000 
1 1 1   12    9  -24 f   1.2440   0.4384   1.2520   0.6154   1.2350   0.6244 0.1696000E-01 0.8767000 
1 1 1   12    9  -21 o   3.1680   0.5925   3.1460   0.8579   3.1890   0.8174 -0.4358000E-01 1.185000 
1 1 1   12    9  -18 o   3.9640   0.5474   3.2020   0.9782   4.7250   0.4916 -1.523000 1.095000 
1 1 1   12    9  -15 o   5.1710   0.3452   5.2220   0.5493   5.1190   0.4182 0.1030000 0.6904000 
1 1 1   12    9  -12 o   12.540   0.1894   12.490   0.2755   12.580   0.2599 -0.9236000E-01 0.3787000 
1 1 1   12    9   -9 o   6.5800   0.1749   6.5680   0.2637   6.5920   0.2299 -0.2364000E-01 0.3498000 
1 1 1   12    9   -6 o   19.990   0.2605   20.260   0.4108   19.710   0.3203 0.5478000 0.5209000 
1 1 1   12    9   -3 o   8.4940   0.1451   8.3370   0.2046   8.6520   0.2060 -0.3146000 0.2903000 
1 1 1   12    9    0 o   14.630   0.3209   14.630   0.3209  ?   ?       ?      ? 
1 1 1   12    9    3 o   10.160   0.1883   9.7080   0.2555   10.610   0.2766 -0.9001000 0.3765000 
1 1 1   12    9    6 o   7.2910   0.1475   7.2620   0.2026   7.3200   0.2144 -0.5796000E-01 0.2950000 
1 1 1   12    9    9 o   10.070   0.1875   9.8630   0.2835   10.270   0.2454 -0.4040000 0.3749000 
1 1 1   12    9   12 f   18.150   0.3096   18.240   0.5323   18.060   0.3166 0.1799000 0.6193000 
1 1 1   12    9   15 o   15.560   0.2293   15.910   0.2951   15.210   0.3511 0.6965000 0.4586000 
1 1 1   12    9   18 o   12.070   0.2498   11.980   0.3804   12.170   0.3238 -0.1919000 0.4996000 
1 1 1   12    9   21 o   4.0540   0.4571   3.3570   0.7249   4.7520   0.5572 -1.395000 0.9143000 
1 1 1   12    9   24 o   1.1050   0.3966   1.2270   0.6142   0.9836   0.5019 0.2433000 0.7931000 
1 1 1   12   10  -22 o   3.6680   0.6358   3.5450   0.9338   3.7900   0.8632 -0.2447000 1.272000 
1 1 1   12   10  -19 f   5.2280   0.4416   4.1050   0.7285   6.3520   0.4992 -2.247000 0.8831000 
1 1 1   12   10  -16 o   11.110   0.3492  ?   ?    11.110   0.3492      ?      ? 
1 1 1   12   10  -13 o   8.9390   0.1958   9.0610   0.2930   8.8180   0.2598 0.2432000 0.3916000 
1 1 1   12   10  -10 o   12.650   0.2328   12.790   0.3388   12.510   0.3194 0.2730000 0.4656000 
1 1 1   12   10   -7 o   14.910   0.1922   15.060   0.2779   14.760   0.2657 0.3039000 0.3845000 
1 1 1   12   10   -4 o   10.430   0.1818   10.200   0.2849   10.670   0.2261 -0.4694000 0.3637000 
1 1 1   12   10   -1 o   14.160   0.2240   14.150   0.3159   14.170   0.3175 -0.1704000E-01 0.4479000 
1 1 1   12   10    2 o   11.770   0.1802   11.910   0.2829   11.630   0.2234 0.2837000 0.3605000 
1 1 1   12   10    5 o   11.880   0.1636   11.660   0.2286   12.100   0.2342 -0.4405000 0.3273000 
1 1 1   12   10    8 o   11.370   0.1683   11.570   0.2341   11.170   0.2419 0.4003000 0.3366000 
1 1 1   12   10   11 o   11.640   0.2053   11.630   0.2475   11.650   0.3276 -0.1808000E-01 0.4105000 
1 1 1   12   10   14 o   8.6210   0.1876   8.7350   0.2591   8.5080   0.2714 0.2272000 0.3752000 
1 1 1   12   10   17 o   14.170   0.3005   14.170   0.3005  ?   ?       ?      ? 
1 1 1   12   10   20 o   3.6230   0.5101   4.1370   0.6083   3.1100   0.8190 1.027000 1.020000 
1 1 1   12   10   23 o   1.5880   0.5231   1.6930   0.7598   1.4820   0.7192 0.2112000 1.046000 
1 1 1   12   11  -23 o   1.6180   0.5433   1.4230   0.6810   1.8130   0.8468 -0.3902000 1.087000 
1 1 1   12   11  -20 o   3.1120   0.6192   2.9900   0.8900   3.2340   0.8611 -0.2447000 1.238000 
1 1 1   12   11  -17 o   4.7890   0.3804   4.6310   0.5547   4.9470   0.5206 -0.3161000 0.7608000 
1 1 1   12   11  -14 o   7.4960   0.2213   7.4870   0.3374   7.5050   0.2865 -0.1755000E-01 0.4426000 
1 1 1   12   11  -11 o   5.5870   0.3214   5.7700   0.5695   5.4050   0.2982 0.3649000 0.6428000 
1 1 1   12   11   -8 o   3.6860   0.2736   3.4680   0.4464   3.9040   0.3165 -0.4357000 0.5472000 
1 1 1   12   11   -5 o   12.890   0.1752   12.670   0.2490   13.100   0.2465 -0.4333000 0.3504000 
1 1 1   12   11   -2 f   4.9990   0.2165   4.9130   0.3093   5.0840   0.3032 -0.1711000 0.4331000 
1 1 1   12   11    1 o   9.4440   0.1474   9.4130   0.2063   9.4760   0.2107 -0.6281000E-01 0.2949000 
1 1 1   12   11    4 o   19.460   0.2240   19.390   0.3143   19.540   0.3193 -0.1486000 0.4480000 
1 1 1   12   11    7 o   10.110   0.1588   10.240   0.2219   9.9830   0.2271 0.2540000 0.3175000 
1 1 1   12   11   10 o   19.230   0.2296   18.990   0.3180   19.480   0.3313 -0.4937000 0.4592000 
1 1 1   12   11   13 o   5.8520   0.2183   5.7660   0.2978   5.9370   0.3194 -0.1710000 0.4367000 
1 1 1   12   11   16 o   12.090   0.2362   12.800   0.3556   11.380   0.3109 1.421000 0.4724000 
1 1 1   12   11   19 o   2.1440   0.5674   1.8530   0.7722   2.4350   0.8316 -0.5817000 1.135000 
1 1 1   12   11   22 o   2.3310   0.6002   2.2490   0.8212   2.4130   0.8756 -0.1633000 1.200000 
1 1 1   12   12  -21 f   4.6260   0.5154   4.0360   0.7796   5.2160   0.6744 -1.180000 1.031000 
1 1 1   12   12  -18 o   8.5480   0.2834   8.6550   0.4538   8.4410   0.3394 0.2143000 0.5667000 
1 1 1   12   12  -15 o   4.9360   0.4506   3.6290   0.8063   6.2440   0.4024 -2.615000 0.9012000 
1 1 1   12   12  -12 o   11.560   0.2007   11.950   0.2962   11.170   0.2710 0.7807000 0.4015000 
1 1 1   12   12   -9 o   19.440   0.2628   19.540   0.4138   19.350   0.3240 0.1882000 0.5256000 
1 1 1   12   12   -6 o   7.4600   0.1742   7.5790   0.2522   7.3410   0.2405 0.2385000 0.3485000 
1 1 1   12   12   -3 o   8.7930   0.1969   8.7230   0.2757   8.8640   0.2813 -0.1408000 0.3939000 
1 1 1   12   12    0 o   8.3630   0.1705   8.4970   0.2049   8.2280   0.2725 0.2693000 0.3409000 
1 1 1   12   12    3 o   5.5460   0.1826   5.6490   0.2093   5.4430   0.2993 0.2056000 0.3652000 
1 1 1   12   12    6 o   18.890   0.2216   18.780   0.3094   18.990   0.3173 -0.2065000 0.4432000 
1 1 1   12   12    9 o   11.020   0.1968   10.780   0.2994   11.260   0.2555 -0.4791000 0.3936000 
1 1 1   12   12   12 o   18.300   0.2276   18.310   0.3172   18.290   0.3265 0.2023000E-01 0.4552000 
1 1 1   12   12   15 o   13.910   0.2877   13.910   0.2877  ?   ?       ?      ? 
1 1 1   12   12   18 o   5.9430   0.3104   5.8940   0.4145   5.9910   0.4622 -0.9683000E-01 0.6208000 
1 1 1   12   12   21 o   2.6820   0.5741   3.3790   0.7307   1.9850   0.8856 1.394000 1.148000 
1 1 1   12   13  -22 o   1.5580   0.5112   1.4180   0.6721   1.6970   0.7705 -0.2788000 1.022000 
1 1 1   12   13  -19 o   3.8080   0.4979   3.9930   0.7353   3.6220   0.6715 0.3712000 0.9958000 
1 1 1   12   13  -16 o   6.4130   0.2773   6.7320   0.4156   6.0940   0.3673 0.6385000 0.5546000 
1 1 1   12   13  -13 o   14.150   0.2161   14.010   0.3116   14.280   0.2994 -0.2785000 0.4321000 
1 1 1   12   13  -10 f   4.8380   0.3321   4.7620   0.3829   4.9140   0.5427 -0.1522000 0.6642000 
1 1 1   12   13   -7 o   9.0000   0.1747   8.8420   0.2560   9.1570   0.2378 -0.3149000 0.3494000 
1 1 1   12   13   -4 o   9.0040   0.2042   9.2530   0.2902   8.7540   0.2875 0.4985000 0.4085000 
1 1 1   12   13    2 o   14.030   0.2045   14.460   0.2577   13.600   0.3175 0.8595000 0.4089000 
1 1 1   12   13    5 o   6.9570   0.1831   6.5000   0.2853   7.4140   0.2297 -0.9142000 0.3662000 
1 1 1   12   13    8 o   15.670   0.1991   15.730   0.2775   15.610   0.2855 0.1165000 0.3981000 
1 1 1   12   13   11 o   15.250   0.2391   15.300   0.3299   15.190   0.3461 0.1089000 0.4782000 
1 1 1   12   13   14 o   7.8320   0.2085   7.9850   0.2754   7.6790   0.3132 0.3058000 0.4171000 
1 1 1   12   13   17 o   2.2890   0.5680   2.8530   0.8613   1.7250   0.7408 1.128000 1.136000 
1 1 1   12   13   20 o   7.1180   0.3183   6.6510   0.4169   7.5860   0.4810 -0.9343000 0.6365000 
1 1 1   12   13   23 o   1.4810   0.5118   1.3750   0.6938   1.5870   0.7527 -0.2120000 1.024000 
1 1 1   12   14  -20 o   2.2170   0.6003   2.2650   0.8885   2.1690   0.8077 0.9567000E-01 1.201000 
1 1 1   12   14  -17 o   10.340   0.2801   10.640   0.3748   10.040   0.4164 0.6028000 0.5602000 
1 1 1   12   14  -14 o   16.240   0.2272   16.020   0.3287   16.470   0.3136 -0.4531000 0.4543000 
1 1 1   12   14  -11 f   15.720   0.2532   15.260   0.4026   16.170   0.3072 -0.9063000 0.5064000 
1 1 1   12   14   -8 o   7.7020   0.2657   7.5660   0.4665   7.8380   0.2544 -0.2723000 0.5314000 
1 1 1   12   14   -5 o   13.220   0.2065   13.180   0.2622   13.260   0.3192 -0.7922000E-01 0.4131000 
1 1 1   12   14   -2 o   6.2930   0.1923   5.9680   0.3021   6.6190   0.2380 -0.6513000 0.3845000 
1 1 1   12   14    1 o   18.310   0.2450   18.470   0.3082   18.150   0.3809 0.3221000 0.4900000 
1 1 1   12   14    4 o   13.700   0.2073   13.670   0.3242   13.730   0.2585 -0.5237000E-01 0.4146000 
1 1 1   12   14    7 o   8.6030   0.1670   8.7550   0.2301   8.4520   0.2422 0.3032000 0.3340000 
1 1 1   12   14   10 o   32.980   0.5142  ?   ?    32.980   0.5142      ?      ? 
1 1 1   12   14   13 o   10.220   0.2022   10.240   0.2701   10.200   0.3009 0.4114000E-01 0.4044000 
1 1 1   12   14   16 o   14.290   0.2596   14.610   0.3120   13.980   0.4151 0.6343000 0.5193000 
1 1 1   12   14   19 o   2.2760   0.5878   2.3160   0.8026   2.2360   0.8589 0.7995000E-01 1.176000 
1 1 1   12   14   22 o   1.3030   0.4485   1.3980   0.6648   1.2080   0.6024 0.1894000 0.8971000 
1 1 1   12   15  -21 o   2.0270   0.6052   1.9920   0.8746   2.0610   0.8368 -0.6896000E-01 1.210000 
1 1 1   12   15  -18 o   2.0160   0.5561   2.4700   0.8636   1.5610   0.7010 0.9095000 1.112000 
1 1 1   12   15  -15 o   7.6670   0.3360   6.6220   0.5468   8.7120   0.3908 -2.090000 0.6721000 
1 1 1   12   15  -12 o   5.2810   0.3124   4.7020   0.5177   5.8590   0.3500 -1.157000 0.6249000 
1 1 1   12   15   -9 o   14.930   0.2067   14.840   0.2969   15.020   0.2878 -0.1732000 0.4135000 
1 1 1   12   15   -6 o   8.8680   0.1817   8.8260   0.2615   8.9100   0.2524 -0.8448000E-01 0.3634000 
1 1 1   12   15   -3 o   27.800   0.3070   27.650   0.4330   27.940   0.4354 -0.2895000 0.6141000 
1 1 1   12   15    0 o   12.430   0.1715   12.200   0.2387   12.660   0.2461 -0.4608000 0.3429000 
1 1 1   12   15    3 o   2.8360   0.2656   2.6800   0.3663   2.9920   0.3847 -0.3120000 0.5312000 
1 1 1   12   15    6 o   31.720   0.3451   31.400   0.4822   32.030   0.4937 -0.6304000 0.6901000 
1 1 1   12   15    9 o   13.290   0.3026   13.630   0.5385   12.950   0.2762 0.6742000 0.6052000 
1 1 1   12   15   12 o   15.540   0.2133   15.520   0.2953   15.560   0.3080 -0.4314000E-01 0.4267000 
1 1 1   12   15   15 o   12.510   0.2910   12.410   0.3707   12.620   0.4487 -0.2106000 0.5821000 
1 1 1   12   15   18 o   8.6730   0.2626   8.9510   0.3392   8.3950   0.4009 0.5563000 0.5252000 
1 1 1   12   15   21 o   1.4160   0.4865   1.3070   0.6322   1.5240   0.7396 -0.2168000 0.9730000 
1 1 1   12   16  -19 o   3.9170   0.4994   3.9110   0.7469   3.9220   0.6631 -0.1100000E-01 0.9988000 
1 1 1   12   16  -16 o   2.7960   0.6082   3.3670   0.9273   2.2240   0.7873 1.143000 1.216000 
1 1 1   12   16  -13 o   7.3300   0.2863   7.5190   0.4651   7.1410   0.3339 0.3783000 0.5725000 
1 1 1   12   16  -10 o   15.060   0.2133   15.060   0.3063   15.060   0.2970 0.7248000E-03 0.4267000 
1 1 1   12   16   -7 o   9.5840   0.2194   9.6590   0.3239   9.5090   0.2960 0.1499000 0.4387000 
1 1 1   12   16   -4 o   27.680   0.3067   27.160   0.4275   28.200   0.4400 -1.043000 0.6135000 
1 1 1   12   16   -1 o   4.0960   0.2133   3.8130   0.3028   4.3790   0.3005 -0.5667000 0.4266000 
1 1 1   12   16    2 o   3.6050   0.2241   3.5490   0.3038   3.6620   0.3295 -0.1132000 0.4482000 
1 1 1   12   16    5 o   20.240   0.2377   20.030   0.3322   20.440   0.3402 -0.4045000 0.4755000 
1 1 1   12   16    8 o   17.640   0.2521   17.830   0.3086   17.440   0.3987 0.3970000 0.5041000 
1 1 1   12   16   11 o   20.740   0.2506   20.900   0.3500   20.580   0.3587 0.3124000 0.5011000 
1 1 1   12   16   14 o   7.7350   0.2414   7.5970   0.3183   7.8730   0.3630 -0.2763000 0.4828000 
1 1 1   12   16   17 f   8.3390   0.3440   8.3390   0.3440  ?   ?       ?      ? 
1 1 1   12   16   20 o   1.9900   0.5513   2.4350   0.8353   1.5450   0.7198 0.8903000 1.103000 
1 1 1   12   17  -20 o   1.8680   0.5759   1.9800   0.8047   1.7560   0.8240 0.2240000 1.152000 
1 1 1   12   17  -17 o   4.3230   0.5278   4.3560   0.7088   4.2910   0.7821 0.6437000E-01 1.056000 
1 1 1   12   17  -14 f   8.9450   0.2768   8.4190   0.4500   9.4710   0.3223 -1.052000 0.5535000 
1 1 1   12   17  -11 o   5.9540   0.2977   5.6830   0.4979   6.2240   0.3265 -0.5410000 0.5954000 
1 1 1   12   17   -8 o   21.460   0.2564   21.370   0.3648   21.540   0.3603 -0.1696000 0.5127000 
1 1 1   12   17   -5 o   8.5620   0.2430   8.3960   0.2637   8.7270   0.4084 -0.3319000 0.4861000 
1 1 1   12   17   -2 f   5.6370   0.2245   6.0020   0.2727   5.2710   0.3567 0.7307000 0.4490000 
1 1 1   12   17    1 o   24.840   0.3137   25.100   0.3974   24.580   0.4854 0.5182000 0.6274000 
1 1 1   12   17    4 o   26.590   0.3269   26.440   0.4996   26.740   0.4219 -0.2944000 0.6539000 
1 1 1   12   17    7 o   12.280   0.2136   12.210   0.2579   12.350   0.3405 -0.1451000 0.4271000 
1 1 1   12   17   10 o   13.060   0.2573   13.230   0.3503   12.890   0.3769 0.3443000 0.5145000 
1 1 1   12   17   13 o   18.460   0.2723   18.400   0.4193   18.520   0.3474 -0.1234000 0.5445000 
1 1 1   12   17   16 o   3.7120   0.6089   3.0750   1.0110   4.3480   0.6793 -1.272000 1.218000 
1 1 1   12   17   19 o   1.6940   0.5321   1.6840   0.7335   1.7030   0.7710 -0.1910000E-01 1.064000 
1 1 1   12   18  -18 o   3.4940   0.5343   3.2930   0.8135   3.6950   0.6929 -0.4020000 1.069000 
1 1 1   12   18  -15 o   5.1940   0.4526   4.6600   0.7890   5.7290   0.4435 -1.069000 0.9051000 
1 1 1   12   18  -12 o   12.220   0.2574   12.240   0.3251   12.190   0.3993 0.5298000E-01 0.5149000 
1 1 1   12   18   -9 o   12.800   0.2022   12.830   0.2919   12.780   0.2798 0.4705000E-01 0.4044000 
1 1 1   12   18   -6 o   7.1080   0.2065   7.0140   0.2989   7.2030   0.2850 -0.1898000 0.4130000 
1 1 1   12   18   -3 o   8.5720   0.2383   8.9040   0.2489   8.2400   0.4065 0.6645000 0.4766000 
1 1 1   12   18    0 o   1.6100   0.3844   2.0560   0.5512   1.1630   0.5359 0.8922000 0.7688000 
1 1 1   12   18    3 o   12.760   0.2582   12.760   0.2582  ?   ?       ?      ? 
1 1 1   12   18    6 o   9.7930   0.2162   10.020   0.2773   9.5650   0.3318 0.4561000 0.4324000 
1 1 1   12   18    9 o   8.4290   0.2376   8.5840   0.3652   8.2740   0.3042 0.3105000 0.4752000 
1 1 1   12   18   12 o   10.490   0.2137   10.880   0.2856   10.110   0.3180 0.7755000 0.4275000 
1 1 1   12   18   15 o   3.8940   0.7183   3.9050   0.6645   3.8840   1.2740 0.2066000E-01 1.437000 
1 1 1   12   18   18 o   1.5240   0.4992   1.5180   0.6909   1.5300   0.7208 -0.1241000E-01 0.9985000 
1 1 1   12   19  -19 o   1.5110   0.5044   1.5250   0.7001   1.4970   0.7262 0.2799000E-01 1.009000 
1 1 1   12   19  -16 o   1.7620   0.5255   1.5820   0.7320   1.9420   0.7542 -0.3597000 1.051000 
1 1 1   12   19  -13 o   3.4450   0.5615   3.4690   0.9000   3.4220   0.6717 0.4713000E-01 1.123000 
1 1 1   12   19  -10 o   2.0990   0.5813   1.8980   0.8076   2.3000   0.8365 -0.4021000 1.163000 
1 1 1   12   19   -7 o   6.3930   0.2305   6.4950   0.3396   6.2910   0.3119 0.2046000 0.4611000 
1 1 1   12   19   -4 o   5.2690   0.2578   5.0670   0.3971   5.4710   0.3289 -0.4041000 0.5157000 
1 1 1   12   19   -1 o   22.270   0.2924   22.200   0.3646   22.340   0.4573 -0.1353000 0.5849000 
1 1 1   12   19    2 o   6.9860   0.1816   6.7340   0.2459   7.2370   0.2672 -0.5031000 0.3631000 
1 1 1   12   19    5 o   7.8050   0.3568  ?   ?    7.8050   0.3568      ?      ? 
1 1 1   12   19    8 o   5.5560   0.3313   5.5560   0.3313  ?   ?       ?      ? 
1 1 1   12   19   11 o   6.0500   0.2615   6.1200   0.3429   5.9790   0.3949 0.1414000 0.5230000 
1 1 1   12   19   14 o   5.8830   0.4104   6.6430   0.4111   5.1220   0.7105 1.521000 0.8209000 
1 1 1   12   19   17 o   1.8450   0.5553   1.7960   0.7458   1.8950   0.8229 -0.9925000E-01 1.111000 
1 1 1   12   19   20 o   1.3000   0.4515   1.2980   0.6353   1.3020   0.6416 -0.4054000E-02 0.9029000 
1 1 1   12   20  -17 o   3.2690   0.5978   2.6140   0.8786   3.9240   0.8109 -1.310000 1.196000 
1 1 1   12   20  -14 o   9.5010   0.2776   9.3460   0.3986   9.6570   0.3866 -0.3109000 0.5552000 
1 1 1   12   20  -11 o   10.640   0.2684   10.330   0.3503   10.950   0.4067 -0.6212000 0.5368000 
1 1 1   12   20   -8 o   11.960   0.2417   11.830   0.3903   12.100   0.2854 -0.2682000 0.4835000 
1 1 1   12   20   -5 o   6.0860   0.2357   6.2510   0.3149   5.9220   0.3508 0.3285000 0.4714000 
1 1 1   12   20   -2 o   12.340   0.2170   12.400   0.3390   12.280   0.2710 0.1194000 0.4340000 
1 1 1   12   20    1 o   15.640   0.2367   15.320   0.2882   15.950   0.3756 -0.6275000 0.4735000 
1 1 1   12   20    4 o   6.8560   0.2141   6.9070   0.3119   6.8050   0.2935 0.1022000 0.4283000 
1 1 1   12   20    7 o   12.670   0.1976   12.390   0.2712   12.950   0.2875 -0.5598000 0.3952000 
1 1 1   12   20   10 o   3.8970   0.3834   3.6710   0.5252   4.1240   0.5588 -0.4531000 0.7669000 
1 1 1   12   20   13 o   2.3440   0.5546   2.5590   0.7623   2.1280   0.8058 0.4309000 1.109000 
1 1 1   12   20   16 o   1.5570   0.4975   1.5640   0.6935   1.5500   0.7135 0.1393000E-01 0.9950000 
1 1 1   12   20   19 o   1.8490   0.5663   2.0000   0.8265   1.6970   0.7745 0.3034000 1.133000 
1 1 1   12   21  -18 o   1.7170   0.5522   1.8230   0.8384   1.6120   0.7189 0.2117000 1.104000 
1 1 1   12   21  -15 o   1.7010   0.5165   1.4830   0.6975   1.9190   0.7619 -0.4358000 1.033000 
1 1 1   12   21  -12 o   9.0670   0.3577   9.0290   0.6337   9.1060   0.3320 -0.7675000E-01 0.7154000 
1 1 1   12   21   -9 o   6.7620   0.2619   6.7350   0.3934   6.7900   0.3460 -0.5474000E-01 0.5239000 
1 1 1   12   21   -6 o   9.9510   0.1945   9.8540   0.2791   10.050   0.2710 -0.1940000 0.3890000 
1 1 1   12   21   -3 o   13.080   0.2184   13.180   0.2805   12.970   0.3348 0.2108000 0.4368000 
1 1 1   12   21    0 o   15.610   0.2079   15.530   0.2886   15.680   0.2992 -0.1512000 0.4157000 
1 1 1   12   21    3 o   13.580   0.1970   13.410   0.2708   13.750   0.2863 -0.3351000 0.3941000 
1 1 1   12   21    6 o   13.930   0.2080   13.960   0.2858   13.910   0.3023 0.4134000E-01 0.4160000 
1 1 1   12   21    9 o   4.3810   0.5077   4.2760   0.7326   4.4870   0.7030 -0.2114000 1.015000 
1 1 1   12   21   12 f   5.4350   0.3126   5.5300   0.4186   5.3410   0.4644 0.1891000 0.6252000 
1 1 1   12   21   15 f   4.3160   0.6111   4.3700   0.7836   4.2620   0.9379 0.1081000 1.222000 
1 1 1   12   21   18 o   1.5280   0.4972   1.6530   0.7315   1.4020   0.6737 0.2510000 0.9945000 
1 1 1   12   22  -16 o   4.0620   0.5426   3.7290   0.7403   4.3950   0.7936 -0.6658000 1.085000 
1 1 1   12   22  -13 o   3.4700   0.5570   2.5280   0.9742   4.4120   0.5403 -1.884000 1.114000 
1 1 1   12   22  -10 o   10.310   0.2304   10.410   0.3441   10.200   0.3065 0.2130000 0.4608000 
1 1 1   12   22   -7 o   10.670   0.2120   10.990   0.3021   10.340   0.2974 0.6530000 0.4239000 
1 1 1   12   22   -4 o   6.0760   0.2357   6.0910   0.3347   6.0610   0.3321 0.3011000E-01 0.4715000 
1 1 1   12   22   -1 o   8.4790   0.1910   8.5260   0.2612   8.4310   0.2788 0.9431000E-01 0.3821000 
1 1 1   12   22    2 o   9.3750   0.1936   9.1800   0.2713   9.5690   0.2763 -0.3895000 0.3873000 
1 1 1   12   22    5 o   6.0110   0.2333   5.7800   0.3198   6.2410   0.3398 -0.4611000 0.4666000 
1 1 1   12   22    8 o   6.4570   0.3136   6.3540   0.3332   6.5590   0.5314 -0.2048000 0.6273000 
1 1 1   12   22   11 f   4.5710   0.3680   4.5750   0.4972   4.5670   0.5427 0.8874000E-02 0.7360000 
1 1 1   12   22   14 o   3.8790   0.4749   3.8650   0.6282   3.8920   0.7124 -0.2635000E-01 0.9498000 
1 1 1   12   22   17 o   1.1850   0.4132   0.9955   0.5019   1.3740   0.6566 -0.3789000 0.8264000 
1 1 1   12   23  -17 o   1.2840   0.4344   1.3700   0.6430   1.1970   0.5841 0.1732000 0.8687000 
1 1 1   12   23  -14 o   2.3830   0.5810   2.3280   0.8599   2.4380   0.7815 -0.1097000 1.162000 
1 1 1   12   23  -11 o   5.4520   0.5578   5.8080   0.5125   5.0960   0.9910 0.7118000 1.116000 
1 1 1   12   23   -8 o   5.9270   0.3673   6.2060   0.4300   5.6470   0.5956 0.5591000 0.7346000 
1 1 1   12   23   -5 o   11.000   0.2420   10.910   0.3946   11.080   0.2803 -0.1650000 0.4840000 
1 1 1   12   23   -2 o   8.7380   0.1969   8.7000   0.2764   8.7760   0.2806 -0.7596000E-01 0.3939000 
1 1 1   12   23    1 o   3.9720   0.3491   4.2830   0.3707   3.6620   0.5918 0.6217000 0.6983000 
1 1 1   12   23    4 o   5.7280   0.2433   5.7010   0.3283   5.7540   0.3591 -0.5293000E-01 0.4866000 
1 1 1   12   23    7 o   2.7750   0.4923   2.7980   0.6676   2.7510   0.7237 0.4662000E-01 0.9846000 
1 1 1   12   23   10 o   6.0350   0.3010   6.4480   0.3790   5.6220   0.4677 0.8264000 0.6020000 
1 1 1   12   23   13 o   2.1060   0.5765   1.8880   0.8111   2.3230   0.8195 -0.4346000 1.153000 
1 1 1   12   23   16 o   2.0040   0.5677   2.2420   0.8325   1.7660   0.7721 0.4763000 1.135000 
1 1 1   12   24  -15 o   1.3170   0.4436   1.3440   0.6431   1.2900   0.6113 0.5429000E-01 0.8872000 
1 1 1   12   24  -12 o   2.8560   0.5371   2.4470   0.8486   3.2650   0.6585 -0.8173000 1.074000 
1 1 1   12   24   -9 o   1.9190   0.5650   2.0310   0.8465   1.8070   0.7485 0.2242000 1.130000 
1 1 1   12   24   -6 o   11.190   0.2149   11.150   0.3074   11.220   0.3003 -0.6922000E-01 0.4297000 
1 1 1   12   24   -3 o   11.950   0.2056   12.000   0.2855   11.910   0.2960 0.9447000E-01 0.4112000 
1 1 1   12   24    0 f   1.3570   0.4451   1.1760   0.5450   1.5380   0.7040 -0.3625000 0.8903000 
1 1 1   12   24    3 o   9.7500   0.2405   10.100   0.3829   9.4030   0.2910 0.6931000 0.4809000 
1 1 1   12   24    6 f   11.910   0.2435   11.990   0.3784   11.820   0.3065 0.1750000 0.4870000 
1 1 1   12   24    9 o   6.1420   0.3008   6.1250   0.4334   6.1590   0.4171 -0.3441000E-01 0.6015000 
1 1 1   12   24   12 o   6.2360   0.3609   6.0320   0.5494   6.4390   0.4682 -0.4066000 0.7218000 
1 1 1   12   24   15 o   1.6960   0.5467   1.7520   0.8033   1.6390   0.7417 0.1129000 1.093000 
1 1 1   12   25  -13 o   3.8140   0.4847   3.1450   0.8357   4.4820   0.4913 -1.338000 0.9694000 
1 1 1   12   25  -10 o   3.2340   0.5252   2.9250   0.8387   3.5440   0.6326 -0.6192000 1.050000 
1 1 1   12   25   -7 o   5.1650   0.3212   5.3080   0.4712   5.0220   0.4365 0.2862000 0.6423000 
1 1 1   12   25   -4 o   8.9750   0.2176   9.1930   0.3043   8.7570   0.3110 0.4362000 0.4351000 
1 1 1   12   25   -1 o   1.7310   0.4687   2.0230   0.6864   1.4390   0.6383 0.5839000 0.9373000 
1 1 1   12   25    2 o   12.120   0.2049   12.110   0.2837   12.140   0.2956 -0.2573000E-01 0.4097000 
1 1 1   12   25    5 o   5.7090   0.2758   6.1020   0.3500   5.3160   0.4263 0.7858000 0.5516000 
1 1 1   12   25    8 o   5.6000   0.4057   6.0090   0.4160   5.1900   0.6967 0.8196000 0.8114000 
1 1 1   12   25   11 o   9.5020   0.2840   9.7940   0.4219   9.2090   0.3803 0.5852000 0.5680000 
1 1 1   12   25   14 o   1.8570   0.5672   1.9230   0.7945   1.7900   0.8098 0.1333000 1.134000 
1 1 1   12   26  -14 o   1.5560   0.4807   1.2960   0.6111   1.8160   0.7422 -0.5193000 0.9614000 
1 1 1   12   26  -11 o   1.9120   0.5693   2.1040   0.8293   1.7200   0.7802 0.3846000 1.139000 
1 1 1   12   26   -8 o   2.7360   0.5509   2.3090   0.8714   3.1630   0.6742 -0.8542000 1.102000 
1 1 1   12   26   -5 f   2.6800   0.5192   2.5490   0.7700   2.8110   0.6967 -0.2618000 1.038000 
1 1 1   12   26   -2 o   6.8690   0.3056   6.9690   0.5012   6.7700   0.3497 0.1989000 0.6111000 
1 1 1   12   26    1 o   9.6320   0.2539   9.6950   0.4075   9.5690   0.3028 0.1258000 0.5077000 
1 1 1   12   26    4 o   9.7730   0.2103   9.7410   0.2841   9.8050   0.3102 -0.6376000E-01 0.4207000 
1 1 1   12   26    7 o   8.3700   0.2554   8.3040   0.3215   8.4360   0.3968 -0.1318000 0.5107000 
1 1 1   12   26   10 o   6.6510   0.3380   6.7410   0.4994   6.5600   0.4555 0.1810000 0.6760000 
1 1 1   12   26   13 o   3.1860   0.5526   3.4710   0.7523   2.9010   0.8096 0.5701000 1.105000 
1 1 1   12   27  -12 o   2.8390   0.5385   2.1140   0.8893   3.5630   0.6075 -1.449000 1.077000 
1 1 1   12   27   -9 o   2.8070   0.5232   3.2240   0.7389   2.3900   0.7408 0.8335000 1.046000 
1 1 1   12   27   -6 o   5.7580   0.2952   5.7040   0.3989   5.8130   0.4354 -0.1094000 0.5905000 
1 1 1   12   27   -3 o   13.940   0.3256   13.720   0.5700   14.150   0.3150 -0.4229000 0.6512000 
1 1 1   12   27    0 o   7.3290   0.2315   7.2940   0.3172   7.3640   0.3372 -0.6969000E-01 0.4629000 
1 1 1   12   27    3 o   8.0350   0.2337   7.9690   0.3340   8.1010   0.3269 -0.1318000 0.4674000 
1 1 1   12   27    6 o   10.440   0.2390   10.510   0.2972   10.380   0.3745 0.1245000 0.4781000 
1 1 1   12   27    9 o   3.0090   0.5604   3.8550   0.7919   2.1640   0.7932 1.692000 1.121000 
1 1 1   12   27   12 o   1.6640   0.5195   1.6360   0.7301   1.6920   0.7393 -0.5510000E-01 1.039000 
1 1 1   12   28  -10 o   1.3330   0.4394   1.4150   0.6524   1.2520   0.5887 0.1628000 0.8787000 
1 1 1   12   28   -7 o   2.3630   0.4812   1.7100   0.7104   3.0160   0.6494 -1.306000 0.9625000 
1 1 1   12   28   -4 o   3.1130   0.4713   3.4810   0.5500   2.7450   0.7656 0.7367000 0.9427000 
1 1 1   12   28   -1 o   3.5950   0.5336   3.4260   0.8418   3.7630   0.6559 -0.3371000 1.067000 
1 1 1   12   28    2 o   6.6280   0.2509   6.6820   0.3262   6.5750   0.3813 0.1069000 0.5018000 
1 1 1   12   28    5 o   4.4020   0.3403   4.8560   0.4158   3.9480   0.5389 0.9080000 0.6806000 
1 1 1   12   28    8 o   5.9070   0.4410   6.3990   0.5153   5.4150   0.7158 0.9844000 0.8820000 
1 1 1   12   28   11 o   2.7320   0.5888   2.9280   0.8431   2.5360   0.8221 0.3918000 1.178000 
1 1 1   12   29  -11 o   1.2220   0.4102   1.2780   0.5998   1.1650   0.5598 0.1132000 0.8205000 
1 1 1   12   29   -8 o   2.6800   0.4651   2.9870   0.6342   2.3720   0.6804 0.6154000 0.9302000 
1 1 1   12   29   -5 o   9.5850   0.2133   9.6040   0.3008   9.5670   0.3024 0.3731000E-01 0.4265000 
1 1 1   12   29   -2 o   5.0880   0.4118   4.9830   0.6837   5.1930   0.4592 -0.2096000 0.8236000 
1 1 1   12   29    1 o   1.9430   0.4990   2.1590   0.6954   1.7280   0.7159 0.4309000 0.9980000 
1 1 1   12   29    4 o   5.4980   0.2883   6.0880   0.3421   4.9090   0.4643 1.179000 0.5767000 
1 1 1   12   29    7 o   4.0220   0.3967   4.1810   0.5509   3.8630   0.5710 0.3180000 0.7934000 
1 1 1   12   29   10 o   1.5680   0.4912   1.8170   0.7534   1.3190   0.6304 0.4979000 0.9823000 
1 1 1   12   30   -9 o   4.2710   0.3236   4.2840   0.4538   4.2580   0.4613 0.2601000E-01 0.6472000 
1 1 1   12   30   -6 o   2.0020   0.4725   1.8570   0.6649   2.1480   0.6715 -0.2914000 0.9450000 
1 1 1   12   30   -3 o   9.0730   0.2706   9.1240   0.4445   9.0210   0.3088 0.1023000 0.5413000 
1 1 1   12   30    0 o   4.9580   0.6076   4.9990   1.1380   4.9170   0.4267 0.8118000E-01 1.215000 
1 1 1   12   30    3 o   3.9790   0.3830   4.0690   0.5452   3.8900   0.5380 0.1782000 0.7660000 
1 1 1   12   30    6 o   3.8330   0.3928   4.1260   0.5733   3.5410   0.5372 0.5856000 0.7857000 
1 1 1   12   30    9 o   2.1560   0.5426   2.1020   0.7926   2.2110   0.7412 -0.1092000 1.085000 
1 1 1   12   31   -7 o   2.5040   0.4455   2.2250   0.6295   2.7840   0.6306 -0.5591000 0.8910000 
1 1 1   12   31   -4 o   2.8290   0.5158   2.4660   0.8625   3.1930   0.5659 -0.7265000 1.032000 
1 1 1   12   31   -1 o   1.6820   0.5210   1.6740   0.6590   1.6900   0.8070 -0.1605000E-01 1.042000 
1 1 1   12   31    2 o   1.4720   0.4542   1.6260   0.6897   1.3190   0.5913 0.3074000 0.9084000 
1 1 1   12   31    5 o   4.3870   0.3149   4.7110   0.4452   4.0620   0.4454 0.6487000 0.6297000 
1 1 1   12   32   -5 o   1.2900   0.4606   1.2850   0.6473   1.2940   0.6555 -0.8997000E-02 0.9212000 
1 1 1   12   32   -2 o   3.3290   0.4904   4.1730   0.4425   2.4840   0.8752 1.689000 0.9807000 
1 1 1   12   32    1 o   5.3180   0.3341   4.7090   0.5827   5.9270   0.3271 -1.218000 0.6682000 
1 1 1   12   32    4 o   1.6650   0.4594   1.6420   0.6735   1.6880   0.6250 -0.4607000E-01 0.9188000 
1 1 1   13    1  -24 o   1.7910   0.5803   1.6610   0.7334   1.9220   0.8996 -0.2608000 1.161000 
1 1 1   13    1  -21 o   6.5370   0.3185   6.4640   0.4258   6.6110   0.4738 -0.1475000 0.6370000 
1 1 1   13    1  -18 o   3.5430   0.5468   3.5430   0.5468  ?   ?       ?      ? 
1 1 1   13    1  -15 o   8.6430   0.1910   8.6020   0.2204   8.6840   0.3121 -0.8241000E-01 0.3821000 
1 1 1   13    1  -12 o   7.5030   0.1772   7.4500   0.2021   7.5570   0.2910 -0.1063000 0.3543000 
1 1 1   13    1   -9 o   14.340   0.2658   13.680   0.2534   15.000   0.4672 -1.324000 0.5316000 
1 1 1   13    1   -6 o   3.4310   0.2813   3.4310   0.2813  ?   ?       ?      ? 
1 1 1   13    1   -3 o   52.350   0.5445   52.020   0.7650   52.690   0.7750 -0.6724000 1.089000 
1 1 1   13    1    0 o   11.260   0.1645   11.220   0.2644   11.300   0.1959 -0.8210000E-01 0.3291000 
1 1 1   13    1    3 o   18.280   0.2306   18.270   0.3620   18.280   0.2859 -0.4055000E-02 0.4613000 
1 1 1   13    1    6 o   17.960   0.2194   17.850   0.3608   18.070   0.2499 -0.2176000 0.4389000 
1 1 1   13    1    9 o   2.6260   0.3890   2.8730   0.6623   2.3800   0.4082 0.4926000 0.7780000 
1 1 1   13    1   12 o   16.960   0.2241   17.230   0.3701   16.690   0.2529 0.5366000 0.4482000 
1 1 1   13    1   15 o   18.080   0.3169   18.160   0.5492   18.010   0.3164 0.1437000 0.6338000 
1 1 1   13    1   18 o   1.3650   0.4489   1.2690   0.6016   1.4620   0.6664 -0.1939000 0.8978000 
1 1 1   13    1   21 o   4.9490   0.3878   4.9300   0.6163   4.9680   0.4707 -0.3751000E-01 0.7755000 
1 1 1   13    1   24 o   1.4770   0.5015   1.6660   0.7745   1.2890   0.6373 0.3766000 1.003000 
1 1 1   13    2  -25 o   2.3230   0.5460   3.2210   0.8299   1.4250   0.7099 1.796000 1.092000 
1 1 1   13    2  -22 o   2.7630   0.6887   2.6980   0.8099   2.8280   1.1140 -0.1301000 1.377000 
1 1 1   13    2  -19 o   1.9000   0.7214   1.9000   0.7214  ?   ?       ?      ? 
1 1 1   13    2  -16 o   6.8800   0.5549   11.230   0.2358   2.5280   1.0850 8.704000 1.110000 
1 1 1   13    2  -13 o   11.320   0.2149   11.630   0.3051   11.010   0.3028 0.6167000 0.4299000 
1 1 1   13    2  -10 o   13.970   0.2240   14.080   0.3155   13.850   0.3180 0.2312000 0.4480000 
1 1 1   13    2   -7 o   12.070   0.2105   12.200   0.3022   11.950   0.2932 0.2472000 0.4210000 
1 1 1   13    2   -4 o   50.770   0.5996   50.370   0.7467   51.160   0.9383 -0.7932000 1.199000 
1 1 1   13    2   -1 o   35.990   0.3766   35.970   0.5327   36.010   0.5325 -0.4557000E-01 0.7532000 
1 1 1   13    2    2 o   19.030   0.2095   19.130   0.2974   18.930   0.2952 0.1991000 0.4190000 
1 1 1   13    2    5 o   5.8530   0.1214   5.7710   0.1716   5.9350   0.1719 -0.1640000 0.2429000 
1 1 1   13    2    8 o   12.990   0.2062   12.830   0.3012   13.140   0.2817 -0.3010000 0.4124000 
1 1 1   13    2   11 o   5.2230   0.2141   5.3540   0.3370   5.0920   0.2642 0.2621000 0.4283000 
1 1 1   13    2   14 o   9.7130   0.1984   10.030   0.3092   9.4010   0.2486 0.6253000 0.3967000 
1 1 1   13    2   17 o   4.9520   0.2939   5.1050   0.4572   4.8000   0.3693 0.3048000 0.5877000 
1 1 1   13    2   20 o   1.5700   0.4949   1.5210   0.7088   1.6200   0.6909 -0.9919000E-01 0.9898000 
1 1 1   13    2   23 o   2.9220   0.6141   3.0110   0.9283   2.8330   0.8040 0.1781000 1.228000 
1 1 1   13    3  -23 o   2.0310   0.6141   2.0520   0.8863   2.0100   0.8501 0.4198000E-01 1.228000 
1 1 1   13    3  -20 o   7.7360   0.3142   6.3200   0.4887   9.1510   0.3952 -2.831000 0.6285000 
1 1 1   13    3  -17 o   11.270   0.3062   11.100   0.5120   11.430   0.3359 -0.3249000 0.6124000 
1 1 1   13    3  -14 o   4.4150   0.2658   4.5030   0.3651   4.3270   0.3864 0.1756000 0.5316000 
1 1 1   13    3  -11 o   17.030   0.2367   17.090   0.3035   16.980   0.3635 0.1133000 0.4735000 
1 1 1   13    3   -8 o   7.7570   0.2036   5.5410   0.2252   9.9730   0.3393 -4.431000 0.4073000 
1 1 1   13    3   -5 o   15.500   0.3308  ?   ?    15.500   0.3308      ?      ? 
1 1 1   13    3   -2 o   14.610   0.1729   14.880   0.2488   14.350   0.2401 0.5311000 0.3458000 
1 1 1   13    3    1 o   2.7650   0.1337   2.9100   0.1841   2.6200   0.1938 0.2899000 0.2673000 
1 1 1   13    3    4 o   10.460   0.1395   10.590   0.1975   10.340   0.1971 0.2483000 0.2790000 
1 1 1   13    3    7 o   5.0700   0.2160   5.2310   0.3814   4.9080   0.2029 0.3231000 0.4320000 
1 1 1   13    3   10 o   4.0500   0.1910   4.1970   0.2556   3.9030   0.2840 0.2946000 0.3821000 
1 1 1   13    3   13 o   4.8070   0.2424   4.6240   0.3888   4.9910   0.2895 -0.3678000 0.4847000 
1 1 1   13    3   16 o   20.450   0.3659   20.320   0.6400   20.590   0.3549 -0.2775000 0.7318000 
1 1 1   13    3   19 o   2.3970   0.5451   2.4630   0.8015   2.3300   0.7390 0.1334000 1.090000 
1 1 1   13    3   22 o   3.2570   0.6538   3.0810   1.1100   3.4320   0.6914 -0.3513000 1.308000 
1 1 1   13    3   25 o   1.4720   0.4971   1.3830   0.6796   1.5620   0.7257 -0.1791000 0.9942000 
1 1 1   13    4  -24 o   2.2760   0.6607   1.8690   0.7913   2.6840   1.0580 -0.8150000 1.321000 
1 1 1   13    4  -21 o   1.9000   0.5685   2.1120   0.8597   1.6890   0.7441 0.4228000 1.137000 
1 1 1   13    4  -18 o   8.1800   0.4193   8.1800   0.4193  ?   ?       ?      ? 
1 1 1   13    4  -15 o   3.9630   0.4064   4.8830   0.3736   3.0440   0.7219 1.839000 0.8128000 
1 1 1   13    4  -12 o   14.120   0.1932   13.780   0.2754   14.460   0.2710 -0.6847000 0.3864000 
1 1 1   13    4   -9 o   19.930   0.2324   19.990   0.3325   19.870   0.3247 0.1129000 0.4647000 
1 1 1   13    4   -6 o   22.550   0.4408  ?   ?    22.550   0.4408      ?      ? 
1 1 1   13    4   -3 o   16.980   0.2479   16.990   0.3502   16.970   0.3508 0.1738000E-01 0.4957000 
1 1 1   13    4    0 o   17.020   0.2739   17.020   0.2739  ?   ?       ?      ? 
1 1 1   13    4    3 o   22.090   0.2714   21.420   0.3315   22.750   0.4299 -1.326000 0.5428000 
1 1 1   13    4    6 o   15.890   0.2708   15.490   0.4170   16.280   0.3457 -0.7862000 0.5417000 
1 1 1   13    4    9 o   8.4460   0.1654   8.3760   0.2499   8.5170   0.2168 -0.1417000 0.3309000 
1 1 1   13    4   12 o   15.170   0.2289   15.580   0.2761   14.760   0.3652 0.8203000 0.4578000 
1 1 1   13    4   15 o   22.870   0.3271   23.020   0.4725   22.720   0.4523 0.3030000 0.6541000 
1 1 1   13    4   18 o   8.4040   0.2820   8.5990   0.3784   8.2100   0.4181 0.3891000 0.5639000 
1 1 1   13    4   21 o   5.1370   0.4405   4.8330   0.7022   5.4410   0.5321 -0.6077000 0.8811000 
1 1 1   13    4   24 o   1.6790   0.5506   1.8770   0.8549   1.4810   0.6941 0.3954000 1.101000 
1 1 1   13    5  -25 o   1.0940   0.3915   1.0720   0.5349   1.1150   0.5718 -0.4327000E-01 0.7830000 
1 1 1   13    5  -22 o   2.9820   0.6139   3.3850   0.8371   2.5800   0.8981 0.8043000 1.228000 
1 1 1   13    5  -19 o   4.5290   0.4960   3.0810   0.8914   5.9760   0.4352 -2.895000 0.9920000 
1 1 1   13    5  -16 o   2.2730   0.5682   2.0150   0.7741   2.5310   0.8320 -0.5157000 1.136000 
1 1 1   13    5  -13 f   9.3550   0.1811   9.1390   0.2639   9.5720   0.2480 -0.4331000 0.3622000 
1 1 1   13    5  -10 o   8.4110   0.1822   8.5350   0.2838   8.2870   0.2285 0.2483000 0.3643000 
1 1 1   13    5   -7 o   15.080   0.1862   15.080   0.2647   15.090   0.2618 -0.7578000E-02 0.3723000 
1 1 1   13    5   -4 o   15.830   0.2377   15.630   0.3330   16.030   0.3392 -0.3947000 0.4753000 
1 1 1   13    5   -1 o   22.710   0.2485   22.730   0.3512   22.690   0.3517 0.4222000E-01 0.4971000 
1 1 1   13    5    2 o   16.700   0.1923   16.650   0.2703   16.760   0.2734 -0.1095000 0.3845000 
1 1 1   13    5    5 f   7.0820   0.1378   7.0300   0.1967   7.1340   0.1929 -0.1037000 0.2755000 
1 1 1   13    5    8 o   7.6680   0.1625   7.7140   0.2032   7.6220   0.2537 0.9136000E-01 0.3250000 
1 1 1   13    5   11 o   4.6130   0.2179   4.4740   0.2702   4.7520   0.3419 -0.2776000 0.4358000 
1 1 1   13    5   14 o   17.970   0.3700   17.970   0.3700  ?   ?       ?      ? 
1 1 1   13    5   17 o   13.670   0.3140   13.660   0.5519   13.670   0.2996 -0.1155000E-01 0.6280000 
1 1 1   13    5   20 o   8.6360   0.2930   8.7240   0.4586   8.5490   0.3647 0.1751000 0.5859000 
1 1 1   13    5   23 f   2.5580   0.6284   2.3030   0.9219   2.8130   0.8541 -0.5098000 1.257000 
1 1 1   13    6  -23 o   2.4090   0.6599   2.4390   0.9627   2.3780   0.9027 0.6085000E-01 1.320000 
1 1 1   13    6  -20 o   3.3090   0.5525   3.2680   0.7967   3.3510   0.7657 -0.8216000E-01 1.105000 
1 1 1   13    6  -17 o   3.2680   0.6096   3.0400   1.0840   3.4950   0.5578 -0.4554000 1.219000 
1 1 1   13    6  -14 o   10.720   0.2454   9.9220   0.3552   11.520   0.3388 -1.602000 0.4909000 
1 1 1   13    6  -11 o   12.470   0.2471  ?   ?    12.470   0.2471      ?      ? 
1 1 1   13    6   -8 o   12.020   0.1703   12.280   0.2478   11.770   0.2338 0.5136000 0.3406000 
1 1 1   13    6   -5 f   16.040   0.3439   16.040   0.3439  ?   ?       ?      ? 
1 1 1   13    6   -2 o   13.710   0.2174   13.680   0.3081   13.750   0.3067 -0.6761000E-01 0.4347000 
1 1 1   13    6    1 o   12.590   0.1942   12.250   0.2690   12.930   0.2801 -0.6756000 0.3884000 
1 1 1   13    6    4 o   3.4800   0.1703   3.5020   0.2218   3.4580   0.2584 0.4398000E-01 0.3405000 
1 1 1   13    6    7 o   3.7550   0.1854   3.9880   0.2328   3.5210   0.2886 0.4674000 0.3708000 
1 1 1   13    6   10 o   4.7940   0.1905   4.8910   0.2521   4.6970   0.2857 0.1942000 0.3810000 
1 1 1   13    6   13 o   9.2970   0.1867   9.6150   0.2708   8.9780   0.2571 0.6367000 0.3735000 
1 1 1   13    6   16 o   18.710   0.2397   18.860   0.3372   18.550   0.3407 0.3119000 0.4794000 
1 1 1   13    6   19 o   2.3240   0.5676   2.3610   0.8327   2.2860   0.7715 0.7538000E-01 1.135000 
1 1 1   13    6   22 o   3.1120   0.6467   2.6180   1.0570   3.6060   0.7449 -0.9883000 1.293000 
1 1 1   13    6   25 o   1.0910   0.5690  ?   ?    1.0910   0.5690      ?      ? 
1 1 1   13    7  -24 o   1.6410   0.5402   1.6630   0.7522   1.6200   0.7755 0.4317000E-01 1.080000 
1 1 1   13    7  -21 o   5.0770   0.4105   5.4160   0.5569   4.7390   0.6032 0.6762000 0.8209000 
1 1 1   13    7  -18 o   5.2950   0.3372   5.4270   0.4986   5.1630   0.4542 0.2642000 0.6744000 
1 1 1   13    7  -15 o   14.280   0.2155   14.120   0.3138   14.430   0.2954 -0.3107000 0.4310000 
1 1 1   13    7  -12 o   5.0380   0.2241   4.9820   0.3451   5.0930   0.2861 -0.1112000 0.4483000 
1 1 1   13    7   -9 o   6.3280   0.1797   6.4640   0.2667   6.1930   0.2408 0.2707000 0.3594000 
1 1 1   13    7   -6 o   6.0000   0.2276   5.9570   0.3374   6.0430   0.3056 -0.8594000E-01 0.4552000 
1 1 1   13    7   -3 o   23.960   0.4021   24.180   0.4695   23.740   0.6529 0.4408000 0.8042000 
1 1 1   13    7    0 o   13.090   0.2040   13.660   0.2809   12.520   0.2960 1.141000 0.4081000 
1 1 1   13    7    3 o   23.390   0.2835   23.710   0.3668   23.080   0.4324 0.6333000 0.5670000 
1 1 1   13    7    6 o   19.340   0.2211   19.290   0.3106   19.390   0.3146 -0.9686000E-01 0.4421000 
1 1 1   13    7    9 o   4.0650   0.2247   4.2030   0.3265   3.9270   0.3088 0.2763000 0.4494000 
1 1 1   13    7   12 o   19.740   0.2642   19.300   0.4046   20.190   0.3401 -0.8899000 0.5285000 
1 1 1   13    7   15 o   14.750   0.2877   14.750   0.2877  ?   ?       ?      ? 
1 1 1   13    7   18 o   7.3460   0.2913   7.3760   0.3296   7.3160   0.4805 0.6013000E-01 0.5827000 
1 1 1   13    7   21 o   5.9430   0.3917   6.2370   0.5602   5.6500   0.5476 0.5865000 0.7834000 
1 1 1   13    7   24 o   1.4010   0.4821   1.4350   0.7032   1.3670   0.6596 0.6718000E-01 0.9642000 
1 1 1   13    8  -22 o   1.6620   0.5393   1.6830   0.7637   1.6410   0.7616 0.4185000E-01 1.079000 
1 1 1   13    8  -19 o   5.4480   0.3557   5.5000   0.5243   5.3960   0.4808 0.1037000 0.7114000 
1 1 1   13    8  -16 o   4.6710   0.3399   4.7100   0.4763   4.6320   0.4850 0.7809000E-01 0.6798000 
1 1 1   13    8  -13 f   8.6900   0.2068   8.5380   0.2832   8.8420   0.3014 -0.3042000 0.4136000 
1 1 1   13    8  -10 o   8.3270   0.2246   8.3690   0.3221   8.2850   0.3131 0.8390000E-01 0.4492000 
1 1 1   13    8   -7 o   3.2330   0.2528   3.1200   0.3767   3.3460   0.3371 -0.2258000 0.5055000 
1 1 1   13    8   -4 o   26.460   0.3600   26.260   0.5064   26.660   0.5119 -0.3995000 0.7200000 
1 1 1   13    8   -1 o   9.6050   0.1714   9.9150   0.2091   9.2950   0.2716 0.6207000 0.3428000 
1 1 1   13    8    2 o   11.980   0.1584   12.540   0.2308   11.430   0.2169 1.113000 0.3168000 
1 1 1   13    8    5 o   6.1420   0.1877   6.4200   0.3061   5.8630   0.2173 0.5575000 0.3754000 
1 1 1   13    8    8 o   16.390   0.2259   16.360   0.2784   16.420   0.3559 -0.5564000E-01 0.4518000 
1 1 1   13    8   11 o   26.860   0.2978   26.610   0.4163   27.110   0.4259 -0.5034000 0.5956000 
1 1 1   13    8   14 o   1.6410   0.4400   1.7270   0.6142   1.5550   0.6303 0.1722000 0.8801000 
1 1 1   13    8   17 o   3.4380   0.4551   3.7000   0.5988   3.1760   0.6856 0.5232000 0.9103000 
1 1 1   13    8   20 f   3.3590   0.5479   3.5970   0.6639   3.1220   0.8717 0.4748000 1.096000 
1 1 1   13    8   23 o   1.7500   0.5552   1.9460   0.8523   1.5530   0.7119 0.3933000 1.110000 
1 1 1   13    9  -23 o   2.3390   0.6801   2.5170   0.9752   2.1610   0.9483 0.3561000 1.360000 
1 1 1   13    9  -20 o   7.0510   0.3771   7.2540   0.4640   6.8470   0.5946 0.4065000 0.7543000 
1 1 1   13    9  -17 o   5.8770   0.3794   5.7890   0.6365   5.9650   0.4131 -0.1761000 0.7588000 
1 1 1   13    9  -14 o   9.7900   0.2018   9.8470   0.3030   9.7330   0.2667 0.1136000 0.4036000 
1 1 1   13    9  -11 f   5.2930   0.2213   4.9690   0.3462   5.6170   0.2758 -0.6477000 0.4426000 
1 1 1   13    9   -8 o   12.380   0.1792   12.260   0.2587   12.510   0.2479 -0.2436000 0.3583000 
1 1 1   13    9   -5 o   17.620   0.2094   17.380   0.2953   17.870   0.2970 -0.4963000 0.4188000 
1 1 1   13    9   -2 o   8.9640   0.1906   8.9790   0.2687   8.9480   0.2703 0.3079000E-01 0.3812000 
1 1 1   13    9    1 o   12.430   0.1822   11.710   0.2739   13.160   0.2402 -1.450000 0.3643000 
1 1 1   13    9    4 o   12.490   0.1890   12.300   0.2953   12.690   0.2359 -0.3952000 0.3780000 
1 1 1   13    9    7 o   24.500   0.2708   24.570   0.3834   24.430   0.3826 0.1398000 0.5416000 
1 1 1   13    9   10 o   16.100   0.2027   16.060   0.2820   16.140   0.2911 -0.7406000E-01 0.4053000 
1 1 1   13    9   13 o   6.8560   0.1977   6.8980   0.2652   6.8140   0.2934 0.8377000E-01 0.3955000 
1 1 1   13    9   16 o   4.1910   0.4645   5.0430   0.4264   3.3380   0.8254 1.705000 0.9291000 
1 1 1   13    9   19 o   1.9740   0.5668   1.8330   0.7733   2.1140   0.8288 -0.2804000 1.134000 
1 1 1   13    9   22 o   1.5780   0.5086   1.5800   0.7134   1.5770   0.7250 0.3179000E-02 1.017000 
1 1 1   13   10  -21 o   2.1170   0.6009   2.1020   0.8780   2.1310   0.8206 -0.2894000E-01 1.202000 
1 1 1   13   10  -18 o   6.3490   0.3079   6.4880   0.4626   6.2100   0.4064 0.2783000 0.6157000 
1 1 1   13   10  -15 o   18.220   0.2388   18.200   0.3449   18.250   0.3304 -0.4975000E-01 0.4776000 
1 1 1   13   10  -12 o   9.4990   0.2124   9.1590   0.2957   9.8390   0.3049 -0.6800000 0.4248000 
1 1 1   13   10   -9 o   12.250   0.2044   12.220   0.2646   12.280   0.3117 -0.6009000E-01 0.4088000 
1 1 1   13   10   -6 o   22.380   0.2535   22.240   0.3579   22.520   0.3590 -0.2837000 0.5070000 
1 1 1   13   10   -3 o   5.8110   0.1990   6.3460   0.2214   5.2760   0.3306 1.070000 0.3979000 
1 1 1   13   10    0 o   16.580   0.1987   16.400   0.2793   16.770   0.2828 -0.3720000 0.3975000 
1 1 1   13   10    3 o   18.640   0.2458   18.760   0.3859   18.520   0.3045 0.2396000 0.4916000 
1 1 1   13   10    6 o   19.860   0.2281   20.040   0.3225   19.670   0.3226 0.3619000 0.4561000 
1 1 1   13   10    9 o   16.960   0.2342   16.750   0.3580   17.170   0.3021 -0.4278000 0.4685000 
1 1 1   13   10   12 o   14.710   0.2186   14.660   0.2783   14.770   0.3371 -0.1060000 0.4372000 
1 1 1   13   10   15 o   13.040   0.2318   12.680   0.2771   13.410   0.3716 -0.7271000 0.4635000 
1 1 1   13   10   18 o   5.5750   0.4606  ?   ?    5.5750   0.4606      ?      ? 
1 1 1   13   10   21 o   3.5400   0.5898   3.3920   0.7198   3.6880   0.9346 -0.2957000 1.180000 
1 1 1   13   11  -22 o   1.5940   0.5222   1.7230   0.7789   1.4650   0.6958 0.2576000 1.044000 
1 1 1   13   11  -19 o   2.5120   0.6233   2.3260   0.8809   2.6990   0.8821 -0.3733000 1.247000 
1 1 1   13   11  -16 o   7.3340   0.2736   7.9300   0.4374   6.7370   0.3289 1.192000 0.5473000 
1 1 1   13   11  -13 o   5.1050   0.3509   4.2040   0.6270   6.0060   0.3154 -1.802000 0.7019000 
1 1 1   13   11  -10 o   20.020   0.2940   20.300   0.4242   19.740   0.4071 0.5580000 0.5879000 
1 1 1   13   11   -7 o   18.410   0.2219   18.180   0.3129   18.630   0.3147 -0.4531000 0.4438000 
1 1 1   13   11   -4 f   13.170   0.1766   13.120   0.2495   13.210   0.2499 -0.9433000E-01 0.3531000 
1 1 1   13   11   -1 o   7.8770   0.1918   7.9370   0.2691   7.8180   0.2735 0.1184000 0.3837000 
1 1 1   13   11    2 o   9.7820   0.1710   9.4300   0.2611   10.130   0.2209 -0.7040000 0.3420000 
1 1 1   13   11    5 o   7.7280   0.1587   8.1650   0.2259   7.2900   0.2230 0.8752000 0.3174000 
1 1 1   13   11    8 o   8.2360   0.1853   8.2500   0.2203   8.2210   0.2980 0.2845000E-01 0.3706000 
1 1 1   13   11   11 o   14.530   0.2420   14.410   0.3471   14.660   0.3375 -0.2575000 0.4841000 
1 1 1   13   11   14 o   13.060   0.1995   13.170   0.2754   12.940   0.2887 0.2369000 0.3990000 
1 1 1   13   11   20 o   1.9450   0.5440   2.3040   0.8128   1.5850   0.7233 0.7190000 1.088000 
1 1 1   13   11   23 o   1.5240   0.5168   1.5410   0.7260   1.5080   0.7358 0.3330000E-01 1.034000 
1 1 1   13   12  -23 o   1.3980   0.5057   1.4810   0.7522   1.3140   0.6761 0.1673000 1.011000 
1 1 1   13   12  -20 o   1.6290   0.5042   1.4330   0.6828   1.8240   0.7421 -0.3905000 1.008000 
1 1 1   13   12  -17 o   7.1160   0.3257   7.0300   0.5456   7.2010   0.3558 -0.1719000 0.6514000 
1 1 1   13   12  -14 o   3.4480   0.5091   3.3690   0.8024   3.5260   0.6268 -0.1572000 1.018000 
1 1 1   13   12  -11 o   5.1910   0.2883   5.1200   0.3876   5.2620   0.4268 -0.1420000 0.5765000 
1 1 1   13   12   -8 o   7.4180   0.2155   7.3030   0.2867   7.5320   0.3217 -0.2293000 0.4309000 
1 1 1   13   12   -5 o   16.990   0.2082   17.060   0.2968   16.910   0.2920 0.1593000 0.4163000 
1 1 1   13   12   -2 o   6.1580   0.2109   6.0310   0.2955   6.2860   0.3010 -0.2543000 0.4218000 
1 1 1   13   12    1 o   18.230   0.2135   18.220   0.2997   18.240   0.3043 -0.1780000E-01 0.4271000 
1 1 1   13   12    4 o   5.4620   0.1875   5.1510   0.3019   5.7730   0.2225 -0.6221000 0.3750000 
1 1 1   13   12    7 o   5.4560   0.1825   5.3700   0.2492   5.5410   0.2667 -0.1707000 0.3650000 
1 1 1   13   12   10 o   10.270   0.2612   10.440   0.2748   10.110   0.4444 0.3309000 0.5225000 
1 1 1   13   12   13 o   16.140   0.2181   16.120   0.3015   16.160   0.3153 -0.3404000E-01 0.4362000 
1 1 1   13   12   16 o   9.6980   0.2215   9.7930   0.2988   9.6030   0.3271 0.1896000 0.4430000 
1 1 1   13   12   19 o   3.8190   0.4830   3.5550   0.6628   4.0840   0.7028 -0.5296000 0.9660000 
1 1 1   13   12   22 f   1.5200   0.5054   1.4660   0.6931   1.5740   0.7357 -0.1082000 1.011000 
1 1 1   13   13  -21 o   1.3850   0.4751   1.2920   0.6316   1.4780   0.7099 -0.1855000 0.9502000 
1 1 1   13   13  -18 o   5.5000   0.3849   5.6660   0.5222   5.3350   0.5656 0.3309000 0.7698000 
1 1 1   13   13  -15 o   5.1770   0.6950   5.1770   0.6950  ?   ?       ?      ? 
1 1 1   13   13  -12 o   17.940   0.2686   17.860   0.4249   18.010   0.3287 -0.1418000 0.5372000 
1 1 1   13   13   -9 o   5.0280   0.3232   4.6250   0.5490   5.4310   0.3412 -0.8063000 0.6464000 
1 1 1   13   13   -6 o   4.0070   0.2583   3.8420   0.3818   4.1720   0.3479 -0.3298000 0.5165000 
1 1 1   13   13   -3 o   12.360   0.2198   12.400   0.3090   12.330   0.3127 0.7101000E-01 0.4397000 
1 1 1   13   13    0 o   16.350   0.2515   16.440   0.3561   16.250   0.3553 0.1857000 0.5030000 
1 1 1   13   13    3 o   9.9440   0.1565  10.0000   0.2174   9.8870   0.2252 0.1135000 0.3130000 
1 1 1   13   13    6 o   3.7150   0.2826   3.5260   0.4602   3.9050   0.3281 -0.3788000 0.5652000 
1 1 1   13   13    9 o   15.080   0.2172   15.100   0.2763   15.060   0.3353 0.3502000E-01 0.4345000 
1 1 1   13   13   12 o   21.950   0.2606   22.010   0.3647   21.890   0.3724 0.1250000 0.5212000 
1 1 1   13   13   15 o   4.1460   0.5023   5.1830   0.4952   3.1080   0.8742 2.075000 1.005000 
1 1 1   13   13   18 f   3.4840   0.5216   4.3200   0.5512   2.6470   0.8858 1.673000 1.043000 
1 1 1   13   13   21 o   1.9270   0.5647   2.2030   0.8093   1.6510   0.7878 0.5519000 1.129000 
1 1 1   13   14  -22 o   1.6200   0.5260   1.4850   0.7001   1.7550   0.7853 -0.2692000 1.052000 
1 1 1   13   14  -19 o   2.3710   0.5957   2.6430   0.8918   2.0980   0.7901 0.5448000 1.191000 
1 1 1   13   14  -16 o   8.6840   0.2575   8.4390   0.3931   8.9290   0.3326 -0.4893000 0.5150000 
1 1 1   13   14  -13 o   6.4630   0.3108   6.5920   0.4087   6.3340   0.4682 0.2582000 0.6215000 
1 1 1   13   14  -10 o   18.810   0.2996   18.710   0.4331   18.900   0.4141 -0.1941000 0.5992000 
1 1 1   13   14   -7 o   5.0980   0.3790  ?   ?    5.0980   0.3790      ?      ? 
1 1 1   13   14   -4 o   26.960   0.2991   27.080   0.4254   26.850   0.4206 0.2350000 0.5982000 
1 1 1   13   14   -1 o   14.620   0.2149   14.220   0.2610   15.020   0.3415 -0.8051000 0.4298000 
1 1 1   13   14    2 o   13.340   0.1781   13.320   0.2483   13.370   0.2553 -0.4928000E-01 0.3561000 
1 1 1   13   14    5 o   21.750   0.2490   21.750   0.3501   21.750   0.3542 0.4236000E-02 0.4980000 
1 1 1   13   14    8 o   13.690   0.2628   13.460   0.2624   13.920   0.4555 -0.4603000 0.5256000 
1 1 1   13   14   11 o   13.750   0.1989   13.640   0.2720   13.850   0.2901 -0.2039000 0.3977000 
1 1 1   13   14   14 o   9.7120   0.2474   10.270   0.2805   9.1580   0.4076 1.109000 0.4947000 
1 1 1   13   14   17 o   5.2160   0.4702   5.2230   0.7655   5.2100   0.5464 0.1266000E-01 0.9404000 
1 1 1   13   14   20 o   1.4380   0.4755   1.4600   0.6660   1.4160   0.6790 0.4335000E-01 0.9511000 
1 1 1   13   15  -20 o   1.8490   0.5478   1.8000   0.7691   1.8980   0.7802 -0.9806000E-01 1.096000 
1 1 1   13   15  -17 o   7.2390   0.4064   7.1050   0.4663   7.3730   0.6657 -0.2681000 0.8127000 
1 1 1   13   15  -14 o   9.4710   0.2957   9.8050   0.4342   9.1370   0.4017 0.6677000 0.5915000 
1 1 1   13   15  -11 o   7.3010   0.2422   7.1150   0.3815   7.4880   0.2984 -0.3734000 0.4843000 
1 1 1   13   15   -8 o   10.800   0.2196   11.470   0.3519   10.130   0.2627 1.334000 0.4391000 
1 1 1   13   15   -5 o   16.480   0.2299   16.540   0.3545   16.430   0.2928 0.1101000 0.4597000 
1 1 1   13   15   -2 o   23.520   0.2667   23.510   0.3764   23.540   0.3779 -0.3572000E-01 0.5334000 
1 1 1   13   15    1 o   4.9140   0.1806   4.8830   0.2491   4.9450   0.2616 -0.6259000E-01 0.3612000 
1 1 1   13   15    4 o   18.250   0.2195   17.910   0.3048   18.590   0.3160 -0.6815000 0.4390000 
1 1 1   13   15    7 o   6.2350   0.2027   6.1620   0.2604   6.3080   0.3107 -0.1462000 0.4054000 
1 1 1   13   15   10 o   28.160   0.3161   27.940   0.4406   28.390   0.4535 -0.4483000 0.6323000 
1 1 1   13   15   13 o   6.2780   0.2540   6.6470   0.3067   5.9090   0.4050 0.7382000 0.5080000 
1 1 1   13   15   16 o   6.6080   0.4159   6.6080   0.4159  ?   ?       ?      ? 
1 1 1   13   15   19 o   1.8750   0.5465   2.0540   0.7813   1.6970   0.7642 0.3576000 1.093000 
1 1 1   13   16  -21 o   1.2290   0.4262   1.2310   0.6039   1.2270   0.6016 0.3449000E-02 0.8524000 
1 1 1   13   16  -18 o   2.5020   0.5584   2.0160   0.8238   2.9880   0.7541 -0.9726000 1.117000 
1 1 1   13   16  -15 o   2.1130   0.5304   1.6340   0.7345   2.5920   0.7655 -0.9579000 1.061000 
1 1 1   13   16  -12 o   3.9720   0.4171   2.9740   0.7308   4.9700   0.4020 -1.997000 0.8341000 
1 1 1   13   16   -9 o   13.280   0.2633   13.160   0.3860   13.390   0.3581 -0.2284000 0.5265000 
1 1 1   13   16   -6 o   8.0480   0.2520   8.1310   0.2701   7.9650   0.4254 0.1665000 0.5039000 
1 1 1   13   16   -3 o   27.010   0.3343   27.110   0.5176   26.910   0.4231 0.1950000 0.6686000 
1 1 1   13   16    0 o   18.500   0.2221   18.280   0.3095   18.730   0.3186 -0.4572000 0.4442000 
1 1 1   13   16    3 f   15.840   0.2163   15.210   0.3174   16.470   0.2940 -1.259000 0.4326000 
1 1 1   13   16    6 o   8.4450   0.1909   8.4910   0.2421   8.3990   0.2952 0.9198000E-01 0.3818000 
1 1 1   13   16    9 o   6.0880   0.2628   6.0340   0.3901   6.1420   0.3524 -0.1077000 0.5257000 
1 1 1   13   16   12 o   8.8150   0.2215   8.5380   0.3164   9.0930   0.3100 -0.5557000 0.4430000 
1 1 1   13   16   15 o   3.1850   0.9195  ?   ?    3.1850   0.9195      ?      ? 
1 1 1   13   16   18 o   2.1840   0.5911   2.1600   0.8100   2.2070   0.8612 -0.4713000E-01 1.182000 
1 1 1   13   16   21 o   1.2300   0.4353   1.2050   0.5992   1.2550   0.6316 -0.5049000E-01 0.8706000 
1 1 1   13   17  -19 o   1.7500   0.5331   1.5970   0.7241   1.9030   0.7827 -0.3052000 1.066000 
1 1 1   13   17  -16 o   4.9830   0.3710   5.1520   0.5389   4.8140   0.5100 0.3379000 0.7420000 
1 1 1   13   17  -13 o   2.4230   0.5537   1.7460   0.7687   3.0990   0.7972 -1.353000 1.107000 
1 1 1   13   17  -10 o   9.2490   0.2693   9.0200   0.3981   9.4780   0.3628 -0.4581000 0.5386000 
1 1 1   13   17   -7 o   11.350   0.1997   11.770   0.2933   10.920   0.2712 0.8445000 0.3995000 
1 1 1   13   17   -4 f   6.7680   0.2115   7.1590   0.2648   6.3780   0.3298 0.7816000 0.4230000 
1 1 1   13   17   -1 o   17.030   0.3801   17.030   0.3801  ?   ?       ?      ? 
1 1 1   13   17    2 o   6.6880   0.1848   6.6240   0.2417   6.7510   0.2796 -0.1268000 0.3696000 
1 1 1   13   17    5 o   8.3490   0.2163   7.4220   0.3443   9.2760   0.2618 -1.854000 0.4325000 
1 1 1   13   17   11 o   7.4240   0.2286   8.0180   0.2806   6.8290   0.3610 1.190000 0.4572000 
1 1 1   13   17   14 o   6.7530   0.3420   7.7140   0.4374   5.7910   0.5259 1.923000 0.6840000 
1 1 1   13   17   17 f   2.9640   0.5871   3.2610   0.7426   2.6670   0.9094 0.5944000 1.174000 
1 1 1   13   17   20 o   1.5010   0.4941   1.6990   0.7552   1.3040   0.6372 0.3948000 0.9881000 
1 1 1   13   18  -20 o   1.8210   0.5635   2.1830   0.8983   1.4590   0.6805 0.7237000 1.127000 
1 1 1   13   18  -17 o   8.4180   0.3088   8.6930   0.3987   8.1420   0.4718 0.5510000 0.6177000 
1 1 1   13   18  -14 o   3.5620   0.4816   1.8670   0.8414   5.2560   0.4689 -3.388000 0.9632000 
1 1 1   13   18  -11 o   5.1590   0.4193   4.8650   0.6509   5.4540   0.5287 -0.5892000 0.8386000 
1 1 1   13   18   -8 o   10.880   0.1994   11.020   0.2955   10.750   0.2679 0.2705000 0.3989000 
1 1 1   13   18   -5 o   5.7910   0.2685   5.6330   0.4194   5.9490   0.3354 -0.3155000 0.5370000 
1 1 1   13   18   -2 o   1.8990   0.4923   1.8680   0.6916   1.9300   0.7008 -0.6143000E-01 0.9846000 
1 1 1   13   18    1 o   15.390   0.2011   15.140   0.2789   15.650   0.2897 -0.5114000 0.4022000 
1 1 1   13   18    4 o   13.220   0.1910   13.280   0.2660   13.160   0.2742 0.1231000 0.3821000 
1 1 1   13   18    7 o   9.2530   0.3248  ?   ?    9.2530   0.3248      ?      ? 
1 1 1   13   18   10 o   3.2320   0.4572   2.8030   0.6987   3.6620   0.5898 -0.8589000 0.9144000 
1 1 1   13   18   13 o   2.6480   0.5394   2.2540   0.7506   3.0430   0.7749 -0.7888000 1.079000 
1 1 1   13   18   16 o   2.1870   0.5785   1.9950   0.7640   2.3790   0.8688 -0.3838000 1.157000 
1 1 1   13   18   19 o   1.7250   0.5441   1.3540   0.6449   2.0950   0.8764 -0.7411000 1.088000 
1 1 1   13   19  -18 o   2.2000   0.5853   2.0210   0.8244   2.3780   0.8310 -0.3568000 1.171000 
1 1 1   13   19  -15 o   2.3130   0.5977   2.2640   0.8888   2.3630   0.7994 -0.9931000E-01 1.195000 
1 1 1   13   19  -12 o   10.730   0.3057   10.010   0.4871   11.450   0.3697 -1.439000 0.6115000 
1 1 1   13   19   -9 o   6.3510   0.3517   6.0680   0.5377   6.6330   0.4534 -0.5646000 0.7034000 
1 1 1   13   19   -6 o   15.690   0.2149   15.450   0.3041   15.940   0.3036 -0.4880000 0.4297000 
1 1 1   13   19   -3 o   11.860   0.2222   11.810   0.3491   11.920   0.2749 -0.1033000 0.4444000 
1 1 1   13   19    0 f   9.8760   0.1813   10.100   0.2493   9.6530   0.2632 0.4468000 0.3625000 
1 1 1   13   19    3 o   4.1350   0.3155   4.3890   0.3555   3.8820   0.5213 0.5067000 0.6310000 
1 1 1   13   19    6 o   3.9320   0.3354   3.8880   0.5103   3.9760   0.4354 -0.8868000E-01 0.6708000 
1 1 1   13   19    9 o   12.470   0.2064   12.540   0.2871   12.400   0.2965 0.1377000 0.4127000 
1 1 1   13   19   12 o   6.1480   0.2797   5.8000   0.3833   6.4960   0.4076 -0.6962000 0.5595000 
1 1 1   13   19   15 o   3.7860   0.6924   3.0970   1.2370   4.4750   0.6219 -1.378000 1.385000 
1 1 1   13   19   18 o   2.8690   0.5928   3.3300   0.7543   2.4080   0.9148 0.9222000 1.186000 
1 1 1   13   20  -19 o   1.3450   0.4612   1.2950   0.6410   1.3950   0.6632 -0.9923000E-01 0.9223000 
1 1 1   13   20  -16 o   3.9000   0.4970   3.4380   0.8201   4.3620   0.5617 -0.9236000 0.9940000 
1 1 1   13   20  -13 o   5.4120   0.3568   5.4750   0.5102   5.3480   0.4990 0.1269000 0.7137000 
1 1 1   13   20  -10 o   5.0370   0.4890   4.4790   0.8044   5.5950   0.5563 -1.116000 0.9780000 
1 1 1   13   20   -7 o   4.9460   0.2901   5.0500   0.4218   4.8430   0.3985 0.2071000 0.5803000 
1 1 1   13   20   -4 o   2.9200   0.3950   1.8690   0.6524   3.9710   0.4454 -2.102000 0.7899000 
1 1 1   13   20   -1 o   11.160   0.2352   10.980   0.3224   11.340   0.3426 -0.3664000 0.4705000 
1 1 1   13   20    2 o   4.3260   0.2545   4.3510   0.3441   4.3010   0.3750 0.5044000E-01 0.5090000 
1 1 1   13   20    5 o   20.370   0.2474   20.490   0.3470   20.260   0.3527 0.2219000 0.4948000 
1 1 1   13   20    8 o   9.6960   0.2529   9.9220   0.2916   9.4700   0.4133 0.4516000 0.5058000 
1 1 1   13   20   11 o   5.7190   0.3008   5.6100   0.4178   5.8270   0.4328 -0.2169000 0.6016000 
1 1 1   13   20   14 o   6.9110   0.4121   6.9110   0.4121  ?   ?       ?      ? 
1 1 1   13   20   17 o   1.6010   0.5039   1.1130   0.5504   2.0890   0.8441 -0.9756000 1.008000 
1 1 1   13   21  -17 o   1.3540   0.4699   1.4220   0.6947   1.2860   0.6329 0.1354000 0.9398000 
1 1 1   13   21  -14 o   5.1840   0.3789   4.8130   0.5913   5.5550   0.4739 -0.7416000 0.7577000 
1 1 1   13   21  -11 o   5.1410   0.5990   4.6930   1.0880   5.5900   0.5018 -0.8973000 1.198000 
1 1 1   13   21   -8 o   5.5720   0.3080   5.5200   0.4722   5.6230   0.3957 -0.1036000 0.6161000 
1 1 1   13   21   -5 o   5.5360   0.2944   5.1990   0.3889   5.8740   0.4421 -0.6745000 0.5888000 
1 1 1   13   21   -2 o   6.4500   0.2189   6.4650   0.2940   6.4350   0.3244 0.3026000E-01 0.4378000 
1 1 1   13   21    1 o   9.3500   0.2342   9.5200   0.3201   9.1810   0.3418 0.3393000 0.4683000 
1 1 1   13   21    4 o   11.350   0.1907   11.260   0.2593   11.450   0.2797 -0.1895000 0.3814000 
1 1 1   13   21    7 o   12.340   0.2040   12.390   0.2827   12.290   0.2942 0.9555000E-01 0.4081000 
1 1 1   13   21   10 o   10.700   0.2195   10.640   0.2977   10.770   0.3225 -0.1287000 0.4389000 
1 1 1   13   21   13 o   7.1150   0.3731   7.8970   0.3501   6.3320   0.6591 1.565000 0.7463000 
1 1 1   13   21   16 o   1.3520   0.4570   1.2660   0.6075   1.4390   0.6829 -0.1735000 0.9140000 
1 1 1   13   22  -15 o   2.4460   0.5201   1.7340   0.7557   3.1580   0.7147 -1.424000 1.040000 
1 1 1   13   22  -12 o   7.1020   0.3363   6.8290   0.4479   7.3750   0.5018 -0.5459000 0.6726000 
1 1 1   13   22   -9 o   13.740   0.2745   13.790   0.4533   13.680   0.3096 0.1115000 0.5489000 
1 1 1   13   22   -6 o   3.0190   0.5278   3.7040   0.5662   2.3330   0.8908 1.370000 1.056000 
1 1 1   13   22   -3 o   10.890   0.1981   10.940   0.2792   10.830   0.2811 0.1131000 0.3962000 
1 1 1   13   22    0 o   7.8430   0.2001   8.1050   0.2714   7.5820   0.2941 0.5225000 0.4002000 
1 1 1   13   22    3 o   2.2930   0.4644   2.6220   0.6381   1.9640   0.6748 0.6584000 0.9287000 
1 1 1   13   22    6 o   9.2620   0.2072   9.3790   0.2816   9.1460   0.3040 0.2328000 0.4144000 
1 1 1   13   22    9 o   9.3000   0.2241   9.2260   0.3052   9.3730   0.3282 -0.1464000 0.4482000 
1 1 1   13   22   12 o   3.6560   0.5074   4.1380   0.5682   3.1740   0.8408 0.9637000 1.015000 
1 1 1   13   22   15 o   2.3120   0.6092   1.8550   0.8345   2.7700   0.8879 -0.9147000 1.218000 
1 1 1   13   23  -16 o   1.4160   0.4741   1.3570   0.6663   1.4750   0.6748 -0.1185000 0.9483000 
1 1 1   13   23  -13 o   1.7760   0.5274   1.7630   0.7675   1.7880   0.7235 -0.2480000E-01 1.055000 
1 1 1   13   23  -10 o   1.6100   0.5162   1.8410   0.7903   1.3790   0.6643 0.4627000 1.032000 
1 1 1   13   23   -7 o   6.0830   0.4288   6.0930   0.5828   6.0720   0.6292 0.2053000E-01 0.8576000 
1 1 1   13   23   -4 o   3.3340   0.5147   2.8900   0.6514   3.7780   0.7970 -0.8881000 1.029000 
1 1 1   13   23   -1 o   3.9900   0.4210   3.6200   0.7011   4.3610   0.4664 -0.7406000 0.8420000 
1 1 1   13   23    2 o   9.8790   0.2038   9.6320   0.2861   10.130   0.2903 -0.4948000 0.4076000 
1 1 1   13   23    5 o   7.9440   0.2723   7.5810   0.3230   8.3080   0.4384 -0.7278000 0.5446000 
1 1 1   13   23    8 o   9.9160   0.2652   9.6750   0.4162   10.160   0.3290 -0.4819000 0.5305000 
1 1 1   13   23   11 o   3.1880   0.5573   3.5140   0.6521   2.8620   0.9039 0.6514000 1.115000 
1 1 1   13   23   14 o   3.8560   0.5027   4.9920   0.5298   2.7200   0.8545 2.272000 1.005000 
1 1 1   13   24  -14 o   2.5090   0.5761   2.5050   0.8440   2.5140   0.7843 -0.8564000E-02 1.152000 
1 1 1   13   24  -11 o   7.3720   0.3352   7.1270   0.5671   7.6160   0.3577 -0.4880000 0.6705000 
1 1 1   13   24   -8 o   2.3460   0.5892   2.2910   0.8467   2.4010   0.8195 -0.1101000 1.178000 
1 1 1   13   24   -5 o   9.0390   0.2228   8.9920   0.3195   9.0850   0.3107 -0.9292000E-01 0.4457000 
1 1 1   13   24   -2 o   5.2680   0.2851   5.4930   0.3689   5.0430   0.4349 0.4498000 0.5703000 
1 1 1   13   24    1 o   8.5690   0.2063   8.3620   0.2812   8.7770   0.3019 -0.4153000 0.4126000 
1 1 1   13   24    4 o   3.0020   0.4639   2.7710   0.6483   3.2330   0.6636 -0.4623000 0.9277000 
1 1 1   13   24    7 o   2.5130   0.6090   2.0940   0.7498   2.9320   0.9598 -0.8385000 1.218000 
1 1 1   13   24   10 o   6.7200   0.3505   7.0310   0.5422   6.4080   0.4442 0.6228000 0.7009000 
1 1 1   13   24   13 o   2.3450   0.6242   2.6120   0.9495   2.0780   0.8104 0.5341000 1.248000 
1 1 1   13   24   16 o   1.5330   0.5279   1.4960   0.7515   1.5700   0.7416 -0.7363000E-01 1.056000 
1 1 1   13   25  -15 o   2.0360   0.5657   1.8280   0.7689   2.2450   0.8300 -0.4171000 1.131000 
1 1 1   13   25  -12 o   2.3510   0.5527   2.0030   0.8187   2.6980   0.7428 -0.6945000 1.105000 
1 1 1   13   25   -9 o   6.6770   0.3289   6.2490   0.5408   7.1040   0.3745 -0.8552000 0.6578000 
1 1 1   13   25   -6 o   11.280   0.2333   11.450   0.3529   11.120   0.3054 0.3347000 0.4667000 
1 1 1   13   25   -3 f   7.2290   0.2388   7.2630   0.3240   7.1950   0.3508 0.6789000E-01 0.4775000 
1 1 1   13   25    0 o   5.5690   0.2610   5.3680   0.3592   5.7690   0.3788 -0.4011000 0.5220000 
1 1 1   13   25    3 o   8.3840   0.2178   8.6250   0.2946   8.1420   0.3207 0.4829000 0.4355000 
1 1 1   13   25    6 o   3.2410   0.4890   3.1110   0.6943   3.3710   0.6887 -0.2605000 0.9779000 
1 1 1   13   25    9 f   5.2340   0.3281   5.4630   0.4270   5.0060   0.4982 0.4576000 0.6561000 
1 1 1   13   25   12 o   3.6950   0.5071   3.8200   0.6777   3.5700   0.7546 0.2497000 1.014000 
1 1 1   13   25   15 o   1.3130   0.4523   1.2950   0.6457   1.3310   0.6335 -0.3611000E-01 0.9046000 
1 1 1   13   26  -13 o   1.7530   0.5118   1.5760   0.7055   1.9300   0.7417 -0.3534000 1.024000 
1 1 1   13   26  -10 o   1.8060   0.5252   2.0770   0.8078   1.5350   0.6714 0.5415000 1.050000 
1 1 1   13   26   -7 o   8.6350   0.2565   8.5290   0.3498   8.7410   0.3753 -0.2119000 0.5131000 
1 1 1   13   26   -4 o   7.7390   0.2545   7.4270   0.3294   8.0520   0.3880 -0.6245000 0.5090000 
1 1 1   13   26   -1 o   1.8960   0.5149   1.9690   0.7229   1.8240   0.7333 0.1449000 1.030000 
1 1 1   13   26    2 o   7.7860   0.2413   7.9550   0.3418   7.6170   0.3407 0.3380000 0.4827000 
1 1 1   13   26    5 o   3.2620   0.4761   3.6440   0.5463   2.8810   0.7799 0.7629000 0.9522000 
1 1 1   13   26    8 f   2.2870   0.5965   2.7410   0.9280   1.8320   0.7497 0.9086000 1.193000 
1 1 1   13   26   11 o   1.5890   0.5040   1.6640   0.7251   1.5140   0.7001 0.1498000 1.008000 
1 1 1   13   26   14 o   1.1930   0.4298   1.1840   0.6079   1.2020   0.6078 -0.1861000E-01 0.8596000 
1 1 1   13   27  -11 o   1.5350   0.4865   1.8290   0.7589   1.2400   0.6089 0.5892000 0.9730000 
1 1 1   13   27   -8 f   8.6890   0.2297   8.6870   0.3303   8.6900   0.3194 -0.2471000E-02 0.4594000 
1 1 1   13   27   -5 o   2.5400   0.5256   2.6050   0.7213   2.4760   0.7646 0.1290000 1.051000 
1 1 1   13   27   -2 o   6.0870   0.2763   5.9300   0.3631   6.2450   0.4165 -0.3149000 0.5526000 
1 1 1   13   27    1 o   11.410   0.2287   11.410   0.2899   11.410   0.3539 0.7952000E-02 0.4575000 
1 1 1   13   27    4 o   2.7700   0.4802   3.0940   0.6259   2.4470   0.7285 0.6471000 0.9604000 
1 1 1   13   27    7 o   8.2660   0.2504   8.4490   0.3474   8.0820   0.3606 0.3673000 0.5008000 
1 1 1   13   27   10 o   1.8370   0.5351   2.0270   0.7986   1.6470   0.7125 0.3807000 1.070000 
1 1 1   13   28   -9 o   1.5710   0.4688   1.3820   0.6341   1.7600   0.6908 -0.3774000 0.9377000 
1 1 1   13   28   -6 o   2.6630   0.4864   2.9990   0.6516   2.3270   0.7223 0.6724000 0.9728000 
1 1 1   13   28   -3 o   7.7120   0.2387   7.6530   0.3120   7.7720   0.3613 -0.1192000 0.4773000 
1 1 1   13   28    0 f   4.1020   0.3537   4.5670   0.4292   3.6360   0.5625 0.9307000 0.7075000 
1 1 1   13   28    3 o   1.5960   0.4574   1.2420   0.5769   1.9510   0.7100 -0.7088000 0.9149000 
1 1 1   13   28    6 o   3.0660   0.4968   3.4230   0.5840   2.7090   0.8039 0.7141000 0.9937000 
1 1 1   13   28    9 o   2.0980   0.5368   2.3720   0.7800   1.8230   0.7377 0.5497000 1.074000 
1 1 1   13   29  -10 o   3.4710   0.4373   3.3610   0.6219   3.5800   0.6151 -0.2188000 0.8747000 
1 1 1   13   29   -7 o   2.4280   0.4822   2.3290   0.6888   2.5260   0.6749 -0.1977000 0.9643000 
1 1 1   13   29   -4 o   4.8730   0.3124   4.7360   0.4643   5.0100   0.4181 -0.2741000 0.6248000 
1 1 1   13   29   -1 o   1.9630   0.5189   1.9480   0.6939   1.9790   0.7716 -0.3108000E-01 1.038000 
1 1 1   13   29    2 o   2.7800   0.4967   2.8140   0.6630   2.7460   0.7397 0.6808000E-01 0.9933000 
1 1 1   13   29    5 o   1.3600   0.4386   1.4110   0.6317   1.3090   0.6086 0.1020000 0.8772000 
1 1 1   13   29    8 o   1.7030   0.5236   1.6950   0.7772   1.7100   0.7018 -0.1524000E-01 1.047000 
1 1 1   13   30   -8 o   2.2020   0.4925   2.0430   0.6866   2.3610   0.7063 -0.3176000 0.9850000 
1 1 1   13   30   -5 o   4.0680   0.3193   3.8140   0.4531   4.3220   0.4501 -0.5079000 0.6387000 
1 1 1   13   30   -2 o   1.7200   0.4744   1.3400   0.5903   2.1000   0.7428 -0.7600000 0.9488000 
1 1 1   13   30    1 o   2.5090   0.5657   1.8260   0.7334   3.1920   0.8615 -1.366000 1.131000 
1 1 1   13   30    4 o   3.5250   0.4097   3.5890   0.6447   3.4610   0.5058 0.1286000 0.8194000 
1 1 1   13   30    7 o   1.6670   0.4977   1.6500   0.6970   1.6840   0.7106 -0.3351000E-01 0.9954000 
1 1 1   13   31   -3 o   1.9490   0.4752   1.5580   0.6236   2.3410   0.7174 -0.7836000 0.9505000 
1 1 1   13   31    0 o   6.4890   0.2368   6.6810   0.3345   6.2970   0.3353 0.3844000 0.4737000 
1 1 1   13   31    3 o   1.4100   0.4386   1.4430   0.6356   1.3770   0.6045 0.6531000E-01 0.8771000 
1 1 1   14    1  -23 o   3.3360   0.5961   2.6790   0.8954   3.9940   0.7871 -1.314000 1.192000 
1 1 1   14    1  -20 o   4.8640   0.4684   4.4380   0.5642   5.2900   0.7479 -0.8515000 0.9368000 
1 1 1   14    1  -17 f   8.1170   0.2532   7.6450   0.3740   8.5880   0.3413 -0.9427000 0.5063000 
1 1 1   14    1  -14 o   6.5240   0.2000   6.3920   0.2327   6.6560   0.3254 -0.2646000 0.4000000 
1 1 1   14    1  -11 o   10.260   0.1921   10.220   0.2478   10.310   0.2935 -0.8302000E-01 0.3841000 
1 1 1   14    1   -8 o   24.210   0.2998   23.780   0.4585   24.650   0.3863 -0.8643000 0.5995000 
1 1 1   14    1   -5 o   28.730   0.3479   28.390   0.4309   29.060   0.5463 -0.6611000 0.6958000 
1 1 1   14    1   -2 o   8.3540   0.1265   8.2120   0.1749   8.4960   0.1828 -0.2846000 0.2530000 
1 1 1   14    1    1 o   14.770   0.2219   15.130   0.3190   14.400   0.3086 0.7240000 0.4438000 
1 1 1   14    1    4 o   8.9880   0.1507   8.7690   0.2558   9.2080   0.1594 -0.4388000 0.3014000 
1 1 1   14    1    7 o   18.690   0.3039   18.590   0.5271   18.780   0.3026 -0.1896000 0.6078000 
1 1 1   14    1   10 o   1.5580   0.3857   1.9750   0.6113   1.1400   0.4704 0.8346000 0.7713000 
1 1 1   14    1   13 o   11.950   0.2030   12.120   0.3161   11.790   0.2548 0.3293000 0.4060000 
1 1 1   14    1   16 o   6.7730   0.2434   6.9070   0.3784   6.6400   0.3062 0.2672000 0.4868000 
1 1 1   14    1   19 o   7.0540   0.2798   6.5440   0.4472   7.5650   0.3362 -1.021000 0.5595000 
1 1 1   14    1   22 o   1.9520   0.6146   2.2510   0.9999   1.6520   0.7149 0.5999000 1.229000 
1 1 1   14    1   25 o   1.6390   0.5403   1.7220   0.8086   1.5550   0.7167 0.1663000 1.081000 
1 1 1   14    2  -24 o   2.4020   0.6047   2.7850   0.8278   2.0190   0.8818 0.7660000 1.209000 
1 1 1   14    2  -21 o   2.3120   0.5876   2.1640   0.7841   2.4600   0.8754 -0.2962000 1.175000 
1 1 1   14    2  -18 o   13.900   0.2245   13.670   0.2638   14.140   0.3634 -0.4743000 0.4491000 
1 1 1   14    2  -15 o   16.680   0.2680   16.990   0.3898   16.360   0.3680 0.6272000 0.5360000 
1 1 1   14    2  -12 o   11.440   0.2065   11.660   0.2626   11.220   0.3187 0.4399000 0.4130000 
1 1 1   14    2   -9 o   2.7960   0.3637   2.5660   0.4741   3.0260   0.5516 -0.4598000 0.7273000 
1 1 1   14    2   -6 o   12.510   0.1898   12.030   0.2973   13.000   0.2359 -0.9646000 0.3795000 
1 1 1   14    2   -3 o   26.800   0.2880   26.600   0.4054   27.000   0.4093 -0.3970000 0.5761000 
1 1 1   14    2    0 o   21.170   0.2632   21.260   0.4132   21.090   0.3261 0.1704000 0.5264000 
1 1 1   14    2    3 o   11.920   0.1485   12.040   0.2112   11.800   0.2088 0.2401000 0.2970000 
1 1 1   14    2    6 o   9.7060   0.1412   9.6550   0.1983   9.7560   0.2010 -0.1006000 0.2824000 
1 1 1   14    2    9 o   19.990   0.2594   20.040   0.4055   19.940   0.3235 0.9330000E-01 0.5188000 
1 1 1   14    2   12 o   2.3520   0.3964   2.8820   0.5624   1.8220   0.5587 1.060000 0.7927000 
1 1 1   14    2   15 o   4.7200   0.3163   5.1100   0.4199   4.3300   0.4732 0.7798000 0.6326000 
1 1 1   14    2   18 o   2.4720   0.5622   2.1350   0.7946   2.8090   0.7957 -0.6740000 1.124000 
1 1 1   14    2   21 o   7.2530   0.4094   7.4870   0.7013   7.0180   0.4228 0.4695000 0.8189000 
1 1 1   14    2   24 o   1.8430   0.5888   1.7390   0.8109   1.9480   0.8539 -0.2091000 1.178000 
1 1 1   14    3  -25 o   2.9150   0.6808   3.1040   0.8344   2.7260   1.0760 0.3778000 1.362000 
1 1 1   14    3  -22 o   2.5590   0.6693   2.4740   0.8383   2.6450   1.0440 -0.1714000 1.339000 
1 1 1   14    3  -19 o   8.8080   0.2528   7.7610   0.3476   9.8560   0.3671 -2.095000 0.5056000 
1 1 1   14    3  -16 o   10.530   0.3540   10.530   0.3540  ?   ?       ?      ? 
1 1 1   14    3  -13 o   15.880   0.2113   16.260   0.3033   15.500   0.2944 0.7574000 0.4227000 
1 1 1   14    3  -10 o   18.680   0.2233   18.230   0.3130   19.140   0.3185 -0.9066000 0.4465000 
1 1 1   14    3   -7 o   9.2250   0.1648   9.1130   0.2143   9.3370   0.2504 -0.2236000 0.3296000 
1 1 1   14    3   -4 o   7.7030   0.1405   7.5890   0.1890   7.8170   0.2079 -0.2283000 0.2810000 
1 1 1   14    3   -1 o   16.250   0.2091   16.490   0.3260   16.020   0.2619 0.4740000 0.4182000 
1 1 1   14    3    2 o   14.440   0.1889   14.530   0.2916   14.350   0.2401 0.1801000 0.3778000 
1 1 1   14    3    5 o   20.420   0.2269   20.520   0.3215   20.320   0.3203 0.1936000 0.4538000 
1 1 1   14    3    8 o   15.500   0.2096   15.410   0.2626   15.590   0.3268 -0.1823000 0.4192000 
1 1 1   14    3   11 o   7.0250   0.1932   7.0650   0.3054   6.9860   0.2367 0.7842000E-01 0.3864000 
1 1 1   14    3   14 o   16.470   0.2972   16.360   0.5098   16.580   0.3058 -0.2159000 0.5945000 
1 1 1   14    3   17 o   13.790   0.2363   13.930   0.3665   13.640   0.2982 0.2941000 0.4726000 
1 1 1   14    3   20 o   2.0300   0.5607   2.3200   0.8552   1.7410   0.7254 0.5791000 1.121000 
1 1 1   14    3   23 o   1.6920   0.5354   1.6490   0.7657   1.7340   0.7484 -0.8451000E-01 1.071000 
1 1 1   14    4  -23 o   1.8210   0.5467   2.0620   0.8002   1.5790   0.7450 0.4829000 1.093000 
1 1 1   14    4  -20 o   3.2870   0.5537   3.3440   0.7838   3.2300   0.7824 0.1143000 1.107000 
1 1 1   14    4  -14 o   5.4280   0.3136   6.1810   0.3711   4.6740   0.5057 1.507000 0.6272000 
1 1 1   14    4  -11 o   14.560   0.2243   14.070   0.3522   15.050   0.2779 -0.9787000 0.4486000 
1 1 1   14    4   -8 o   14.970   0.1899   14.920   0.2705   15.010   0.2665 -0.8603000E-01 0.3797000 
1 1 1   14    4   -5 o   29.370   0.4529   28.430   0.7789   30.310   0.4624 -1.883000 0.9058000 
1 1 1   14    4   -2 o   7.1570   0.1582   6.8660   0.2589   7.4480   0.1819 -0.5825000 0.3164000 
1 1 1   14    4    1 o   7.1640   0.1205   7.2700   0.1716   7.0590   0.1693 0.2107000 0.2411000 
1 1 1   14    4    4 o   9.4360   0.1451   9.3700   0.2140   9.5020   0.1961 -0.1318000 0.2903000 
1 1 1   14    4    7 o   3.6010   0.1929   3.7080   0.2328   3.4930   0.3078 0.2155000 0.3859000 
1 1 1   14    4   10 o   11.500   0.1857   11.550   0.2814   11.450   0.2423 0.1004000 0.3714000 
1 1 1   14    4   13 o   19.990   0.3678   19.900   0.6164   20.090   0.4014 -0.1921000 0.7355000 
1 1 1   14    4   16 o   4.6170   0.3303   4.4650   0.5479   4.7690   0.3691 -0.3041000 0.6606000 
1 1 1   14    4   19 o   4.0470   0.4467   4.4290   0.6347   3.6660   0.6288 0.7637000 0.8934000 
1 1 1   14    4   22 o   3.1170   0.6150   2.9780   0.9584   3.2560   0.7708 -0.2787000 1.230000 
1 1 1   14    4   25 o   1.1180   0.4038   1.0390   0.5371   1.1980   0.6031 -0.1590000 0.8076000 
1 1 1   14    5  -24 o   2.2660   0.6153   2.5800   0.8885   1.9530   0.8515 0.6274000 1.231000 
1 1 1   14    5  -21 o   3.7220   0.6047   4.8220   0.6197   2.6220   1.0390 2.199000 1.209000 
1 1 1   14    5  -18 o   8.9850   0.2863   8.0300   0.4403   9.9390   0.3663 -1.908000 0.5727000 
1 1 1   14    5  -15 o   1.8280   0.4848   2.2120   0.7138   1.4430   0.6561 0.7690000 0.9695000 
1 1 1   14    5  -12 o   7.9600   0.1981   8.0110   0.3082   7.9090   0.2490 0.1012000 0.3962000 
1 1 1   14    5   -9 o   13.920   0.2050   13.760   0.2635   14.080   0.3141 -0.3166000 0.4100000 
1 1 1   14    5   -6 o   8.2110   0.2035   7.8380   0.2860   8.5840   0.2895 -0.7460000 0.4069000 
1 1 1   14    5   -3 o   12.910   0.3012  ?   ?    12.910   0.3012      ?      ? 
1 1 1   14    5    0 o   4.6110   0.1807   4.6280   0.2147   4.5940   0.2907 0.3491000E-01 0.3614000 
1 1 1   14    5    3 o   1.4040   0.3044   1.4580   0.4374   1.3490   0.4235 0.1084000 0.6088000 
1 1 1   14    5    6 f   1.6860   0.3604   1.1900   0.4458   2.1820   0.5663 -0.9918000 0.7207000 
1 1 1   14    5    9 o   4.9600   0.1746   5.1770   0.2289   4.7420   0.2636 0.4356000 0.3491000 
1 1 1   14    5   12 o   20.000   0.2699   19.990   0.3310   20.010   0.4265 -0.2149000E-01 0.5399000 
1 1 1   14    5   15 o   11.070   0.3270   11.070   0.3270  ?   ?       ?      ? 
1 1 1   14    5   18 o   6.6280   0.4356   7.6780   0.4309   5.5780   0.7572 2.100000 0.8712000 
1 1 1   14    5   21 o   2.8810   0.6424   3.3340   0.9384   2.4280   0.8776 0.9061000 1.285000 
1 1 1   14    5   24 o   1.9180   0.6050   1.8880   0.9008   1.9470   0.8077 -0.5954000E-01 1.210000 
1 1 1   14    6  -22 o   6.7800   0.4774   6.6790   0.5038   6.8820   0.8111 -0.2028000 0.9549000 
1 1 1   14    6  -19 o   6.3200   0.3210   6.6190   0.4527   6.0210   0.4553 0.5975000 0.6420000 
1 1 1   14    6  -16 o   12.630   0.2644   12.990   0.3754   12.270   0.3724 0.7220000 0.5288000 
1 1 1   14    6  -13 o   2.1720   0.7125  ?   ?    2.1720   0.7125      ?      ? 
1 1 1   14    6  -10 o   3.6940   0.2671   3.4230   0.4261   3.9650   0.3222 -0.5420000 0.5342000 
1 1 1   14    6   -7 o   11.460   0.1665   11.530   0.2412   11.390   0.2297 0.1389000 0.3331000 
1 1 1   14    6   -4 o   11.480   0.2495   11.640   0.2911   11.330   0.4052 0.3042000 0.4989000 
1 1 1   14    6   -1 o   13.860   0.2128   14.200   0.2925   13.520   0.3090 0.6801000 0.4255000 
1 1 1   14    6    2 o   9.4340   0.1947   9.4340   0.1947  ?   ?       ?      ? 
1 1 1   14    6    5 o   7.2280   0.1667   7.2130   0.1853   7.2420   0.2771 -0.2939000E-01 0.3333000 
1 1 1   14    6    8 o   15.100   0.2104   15.140   0.2621   15.060   0.3292 0.8341000E-01 0.4208000 
1 1 1   14    6   11 o   21.500   0.2476   21.370   0.3457   21.620   0.3547 -0.2485000 0.4953000 
1 1 1   14    6   14 o   1.9400   0.4502   1.7380   0.6166   2.1430   0.6561 -0.4053000 0.9004000 
1 1 1   14    6   17 o   3.6800   0.3832   3.5730   0.5130   3.7860   0.5695 -0.2127000 0.7665000 
1 1 1   14    6   20 o   4.5170   0.5455   4.4280   0.9421   4.6060   0.5503 -0.1781000 1.091000 
1 1 1   14    6   23 o   1.9780   0.5696   1.5740   0.7449   2.3830   0.8619 -0.8097000 1.139000 
1 1 1   14    7  -23 o   2.2560   0.6375   2.0350   0.8564   2.4770   0.9445 -0.4417000 1.275000 
1 1 1   14    7  -20 o   2.6910   0.6901   2.7520   0.9508   2.6310   1.0000 0.1206000 1.380000 
1 1 1   14    7  -17 o   6.1530   0.3005   5.7600   0.4741   6.5470   0.3695 -0.7867000 0.6011000 
1 1 1   14    7  -14 o   12.600   0.2017   12.350   0.2897   12.840   0.2806 -0.4925000 0.4033000 
1 1 1   14    7  -11 o   8.2230   0.1809   8.0580   0.2669   8.3890   0.2441 -0.3312000 0.3617000 
1 1 1   14    7   -8 o   5.4430   0.1858   5.2660   0.2813   5.6200   0.2428 -0.3540000 0.3716000 
1 1 1   14    7   -5 o   14.320   0.1833   14.260   0.2615   14.390   0.2570 -0.1353000 0.3666000 
1 1 1   14    7   -2 o   3.0800   0.2842   3.2920   0.3733   2.8680   0.4286 0.4245000 0.5684000 
1 1 1   14    7    1 o   25.150   0.2751   25.460   0.3930   24.840   0.3849 0.6211000 0.5501000 
1 1 1   14    7    4 o   8.3540   0.1552   8.2780   0.2377   8.4300   0.1997 -0.1518000 0.3104000 
1 1 1   14    7    7 f   22.370   0.2505   22.350   0.3523   22.380   0.3563 -0.2952000E-01 0.5011000 
1 1 1   14    7   10 o   14.910   0.1929   14.860   0.2689   14.960   0.2768 -0.1029000 0.3859000 
1 1 1   14    7   13 o   11.790   0.2008   11.740   0.2583   11.840   0.3076 -0.1078000 0.4016000 
1 1 1   14    7   16 o   7.5040   0.2468   7.5160   0.3430   7.4930   0.3550 0.2340000E-01 0.4936000 
1 1 1   14    7   19 o   3.7570   0.4902   4.5530   0.4824   2.9610   0.8534 1.592000 0.9803000 
1 1 1   14    7   22 o   3.5440   0.5975   3.6710   0.9189   3.4170   0.7640 0.2543000 1.195000 
1 1 1   14    8  -24 o   1.2080   0.4372   1.1790   0.6068   1.2370   0.6295 -0.5774000E-01 0.8744000 
1 1 1   14    8  -21 o   2.9920   0.6188   2.8950   0.8927   3.0900   0.8571 -0.1958000 1.238000 
1 1 1   14    8  -18 o   3.9750   0.4558   3.7370   0.7094   4.2130   0.5727 -0.4762000 0.9117000 
1 1 1   14    8  -15 o   4.1950   0.6495   4.1950   0.6495  ?   ?       ?      ? 
1 1 1   14    8  -12 o   11.170   0.2574  ?   ?    11.170   0.2574      ?      ? 
1 1 1   14    8   -9 o   11.250   0.1942   11.050   0.2554   11.440   0.2926 -0.3852000 0.3883000 
1 1 1   14    8   -6 o   26.090   0.2886   26.180   0.4114   26.000   0.4048 0.1838000 0.5771000 
1 1 1   14    8   -3 o   16.670   0.2529   16.730   0.3604   16.610   0.3548 0.1140000 0.5057000 
1 1 1   14    8    0 o   11.710   0.1842   11.950   0.2250   11.470   0.2917 0.4774000 0.3684000 
1 1 1   14    8    3 o   9.2520   0.1427   9.2860   0.2014   9.2180   0.2022 0.6800000E-01 0.2854000 
1 1 1   14    8    6 o   11.890   0.1651   12.080   0.2334   11.700   0.2336 0.3855000 0.3302000 
1 1 1   14    8    9 o   8.2480   0.1641   8.2880   0.2177   8.2070   0.2455 0.8184000E-01 0.3282000 
1 1 1   14    8   12 o   10.590   0.2180   10.550   0.3247   10.630   0.2911 -0.7545000E-01 0.4361000 
1 1 1   14    8   15 o   14.460   0.2421   14.570   0.2896   14.340   0.3880 0.2275000 0.4842000 
1 1 1   14    8   18 o   5.3960   0.5185  ?   ?    5.3960   0.5185      ?      ? 
1 1 1   14    8   21 o   3.9430   0.5359   3.9610   0.6512   3.9260   0.8513 0.3424000E-01 1.072000 
1 1 1   14    8   24 o   1.4020   0.4957   1.3800   0.6986   1.4230   0.7035 -0.4316000E-01 0.9915000 
1 1 1   14    9  -22 o   3.3650   0.6429   3.9650   0.9256   2.7660   0.8925 1.199000 1.286000 
1 1 1   14    9  -19 o   9.9810   0.2917   10.260   0.4575   9.7000   0.3619 0.5623000 0.5833000 
1 1 1   14    9  -16 o   8.4520   0.3590   7.8140   0.4817   9.0910   0.5324 -1.277000 0.7180000 
1 1 1   14    9  -13 o   8.3840   0.2141   8.1210   0.3321   8.6460   0.2703 -0.5252000 0.4282000 
1 1 1   14    9  -10 o   14.540   0.2895   14.400   0.5098   14.670   0.2744 -0.2695000 0.5790000 
1 1 1   14    9   -7 f   18.610   0.2519   18.530   0.3935   18.690   0.3145 -0.1602000 0.5037000 
1 1 1   14    9   -4 o   20.470   0.2346   20.620   0.3345   20.320   0.3289 0.2999000 0.4691000 
1 1 1   14    9   -1 o   7.1560   0.1698   7.0690   0.2009   7.2420   0.2738 -0.1729000 0.3396000 
1 1 1   14    9    2 o   13.650   0.1744   13.360   0.2412   13.940   0.2519 -0.5831000 0.3487000 
1 1 1   14    9    5 o   4.9460   0.1720   4.7640   0.2499   5.1280   0.2363 -0.3632000 0.3439000 
1 1 1   14    9    8 o   2.0500   0.3889   2.1790   0.5332   1.9210   0.5663 0.2581000 0.7779000 
1 1 1   14    9   11 o   9.1770   0.2225   9.2310   0.2670   9.1230   0.3560 0.1075000 0.4450000 
1 1 1   14    9   14 o   5.7300   0.2617   5.9100   0.3365   5.5510   0.4009 0.3591000 0.5234000 
1 1 1   14    9   17 o   5.4390   0.3279   4.8950   0.4853   5.9820   0.4410 -1.087000 0.6557000 
1 1 1   14    9   20 o   5.3580   0.3699   5.6700   0.4657   5.0450   0.5748 0.6250000 0.7398000 
1 1 1   14    9   23 o   1.5850   0.5284   1.8740   0.8447   1.2960   0.6349 0.5784000 1.057000 
1 1 1   14   10  -23 o   1.4240   0.4942   1.6000   0.7690   1.2470   0.6211 0.3530000 0.9885000 
1 1 1   14   10  -20 o   2.7000   0.6206   3.2450   0.9178   2.1550   0.8354 1.090000 1.241000 
1 1 1   14   10  -17 o   9.5200   0.2979   9.3720   0.5085   9.6680   0.3102 -0.2959000 0.5957000 
1 1 1   14   10  -14 o   9.9100   0.2617   10.690   0.3897   9.1350   0.3495 1.551000 0.5234000 
1 1 1   14   10  -11 o   17.770   0.2490   17.780   0.3265   17.760   0.3760 0.1561000E-01 0.4980000 
1 1 1   14   10   -8 o   11.630   0.1814   11.800   0.2654   11.470   0.2473 0.3348000 0.3627000 
1 1 1   14   10   -5 o   3.1730   0.2625   2.8970   0.4179   3.4490   0.3178 -0.5527000 0.5251000 
1 1 1   14   10   -2 o   4.9330   0.1751   5.0440   0.2491   4.8220   0.2460 0.2228000 0.3501000 
1 1 1   14   10    1 o   8.5830   0.1705   8.7380   0.2035   8.4290   0.2736 0.3097000 0.3410000 
1 1 1   14   10    4 o   18.050   0.2109   18.170   0.2977   17.930   0.2989 0.2405000 0.4218000 
1 1 1   14   10    7 o   17.300   0.2079   17.160   0.2892   17.450   0.2987 -0.2898000 0.4158000 
1 1 1   14   10   10 o   12.860   0.2004   13.090   0.2944   12.630   0.2719 0.4636000 0.4007000 
1 1 1   14   10   13 o   7.5780   0.1998   7.6870   0.2650   7.4680   0.2991 0.2188000 0.3996000 
1 1 1   14   10   16 o   11.970   0.2108   12.040   0.2862   11.910   0.3096 0.1363000 0.4216000 
1 1 1   14   10   19 o   2.5470   0.5899   2.7050   0.7678   2.3890   0.8959 0.3167000 1.180000 
1 1 1   14   10   22 o   1.9470   0.5767   2.1000   0.8323   1.7940   0.7983 0.3052000 1.153000 
1 1 1   14   11  -21 o   1.4250   0.4777   1.2280   0.6025   1.6220   0.7416 -0.3933000 0.9555000 
1 1 1   14   11  -18 o   3.3320   0.5720   3.1110   0.9453   3.5520   0.6442 -0.4412000 1.144000 
1 1 1   14   11  -15 o   3.7940   0.4412   3.8270   0.6106   3.7610   0.6370 0.6563000E-01 0.8824000 
1 1 1   14   11  -12 o   3.6630   0.4266   4.0290   0.5167   3.2980   0.6789 0.7308000 0.8532000 
1 1 1   14   11   -9 o   8.3350   0.3111   7.8940   0.3852   8.7760   0.4886 -0.8815000 0.6222000 
1 1 1   14   11   -6 o   19.780   0.2325   19.620   0.3282   19.950   0.3295 -0.3244000 0.4650000 
1 1 1   14   11   -3 o   7.9780   0.2073   8.1430   0.2896   7.8120   0.2967 0.3308000 0.4146000 
1 1 1   14   11    0 o   15.540   0.1907   15.520   0.2686   15.550   0.2707 -0.3111000E-01 0.3814000 
1 1 1   14   11    3 o   16.270   0.1977   16.100   0.2749   16.440   0.2841 -0.3419000 0.3954000 
1 1 1   14   11    6 o   4.4730   0.2474   4.9400   0.3925   4.0060   0.3014 0.9341000 0.4949000 
1 1 1   14   11    9 o   5.6950   0.1970   5.7180   0.2701   5.6720   0.2869 0.4590000E-01 0.3941000 
1 1 1   14   11   12 o   12.900   0.3103   12.900   0.3103  ?   ?       ?      ? 
1 1 1   14   11   15 o   6.4060   0.2753   6.6240   0.3921   6.1870   0.3865 0.4371000 0.5506000 
1 1 1   14   11   18 o   2.7170   0.5597   2.1360   0.8191   3.2980   0.7630 -1.162000 1.119000 
1 1 1   14   11   21 o   1.8110   0.5761   1.4300   0.6841   2.1910   0.9272 -0.7609000 1.152000 
1 1 1   14   12  -22 o   1.6110   0.5229   1.7970   0.7897   1.4250   0.6856 0.3720000 1.046000 
1 1 1   14   12  -19 o   1.7830   0.5466   1.9510   0.8287   1.6150   0.7131 0.3356000 1.093000 
1 1 1   14   12  -16 o   2.1140   0.5623   2.2770   0.8424   1.9510   0.7448 0.3260000 1.125000 
1 1 1   14   12  -13 o   7.4200   0.2734   7.2860   0.4541   7.5540   0.3045 -0.2684000 0.5468000 
1 1 1   14   12  -10 o   10.770   0.2303   10.600   0.3790   10.940   0.2616 -0.3329000 0.4605000 
1 1 1   14   12   -7 o   9.0990   0.2050   9.0090   0.3267   9.1880   0.2477 -0.1786000 0.4100000 
1 1 1   14   12   -4 o   13.430   0.2089   13.730   0.2623   13.130   0.3252 0.5974000 0.4178000 
1 1 1   14   12   -1 o   15.160   0.2419   15.100   0.3405   15.210   0.3437 -0.1168000 0.4838000 
1 1 1   14   12    2 o   11.500   0.1641   11.340   0.2259   11.670   0.2380 -0.3286000 0.3281000 
1 1 1   14   12    5 o   7.5880   0.1778   7.3890   0.2713   7.7870   0.2299 -0.3979000 0.3556000 
1 1 1   14   12    8 o   2.7890   0.3794   2.6110   0.6111   2.9680   0.4497 -0.3577000 0.7587000 
1 1 1   14   12   11 o   25.120   0.3242   25.040   0.5026   25.190   0.4096 -0.1506000 0.6483000 
1 1 1   14   12   17 o   3.3350   0.5635   3.5290   0.6188   3.1400   0.9420 0.3891000 1.127000 
1 1 1   14   12   20 o   2.8940   0.5830   3.0930   0.7449   2.6940   0.8971 0.3991000 1.166000 
1 1 1   14   13  -20 o   1.9920   0.5653   2.2880   0.8561   1.6960   0.7384 0.5920000 1.131000 
1 1 1   14   13  -17 o   2.7560   0.6695   2.7160   1.0970   2.7960   0.7672 -0.8011000E-01 1.339000 
1 1 1   14   13  -14 o   6.5680   0.3141   6.6800   0.4239   6.4560   0.4636 0.2235000 0.6282000 
1 1 1   14   13  -11 o   4.4100   0.3343   4.6360   0.5327   4.1840   0.4040 0.4519000 0.6686000 
1 1 1   14   13   -8 o   19.850   0.3340   20.020   0.3435   19.680   0.5730 0.3384000 0.6681000 
1 1 1   14   13   -5 o   17.650   0.2171   17.540   0.3064   17.750   0.3075 -0.2020000 0.4341000 
1 1 1   14   13   -2 o   8.5260   0.1621   8.8400   0.2253   8.2110   0.2333 0.6294000 0.3243000 
1 1 1   14   13    1 o   6.2220   0.1922   7.0390   0.2118   5.4050   0.3207 1.634000 0.3843000 
1 1 1   14   13    4 o   16.000   0.1990   15.880   0.2777   16.120   0.2849 -0.2399000 0.3979000 
1 1 1   14   13    7 o   14.190   0.2054   14.170   0.3029   14.210   0.2775 -0.3310000E-01 0.4108000 
1 1 1   14   13   10 o   15.110   0.2503   14.840   0.3261   15.390   0.3798 -0.5428000 0.5006000 
1 1 1   14   13   13 o   8.0970   0.2179   8.2900   0.2797   7.9040   0.3341 0.3868000 0.4357000 
1 1 1   14   13   16 o   2.7790   0.5630   2.9100   0.7443   2.6480   0.8450 0.2619000 1.126000 
1 1 1   14   13   19 o   4.5870   0.4161   4.2780   0.5747   4.8970   0.6018 -0.6196000 0.8322000 
1 1 1   14   13   22 o   1.6790   0.5387   1.5050   0.7061   1.8530   0.8138 -0.3474000 1.077000 
1 1 1   14   14  -21 o   1.3080   0.4631   1.3470   0.6875   1.2690   0.6205 0.7778000E-01 0.9261000 
1 1 1   14   14  -18 o   1.8430   0.5451   2.1970   0.8563   1.4900   0.6747 0.7065000 1.090000 
1 1 1   14   14  -15 f   2.5360   0.6083   3.1440   0.9623   1.9290   0.7445 1.215000 1.217000 
1 1 1   14   14  -12 o   8.8890   0.2256   8.1600   0.3436   9.6190   0.2923 -1.460000 0.4511000 
1 1 1   14   14   -9 o   13.660   0.2380   13.210   0.3741   14.110   0.2944 -0.8945000 0.4761000 
1 1 1   14   14   -6 o   14.480   0.2184   14.760   0.3396   14.190   0.2746 0.5739000 0.4367000 
1 1 1   14   14   -3 o   16.410   0.2065   16.320   0.2911   16.490   0.2929 -0.1686000 0.4129000 
1 1 1   14   14    0 o   9.4070   0.1593   9.2280   0.2226   9.5850   0.2279 -0.3572000 0.3185000 
1 1 1   14   14    3 o   12.880   0.1770   12.870   0.2472   12.890   0.2535 -0.1613000E-01 0.3540000 
1 1 1   14   14    6 o   13.480   0.2013   13.360   0.2965   13.590   0.2724 -0.2337000 0.4026000 
1 1 1   14   14    9 o   25.290   0.3227   25.520   0.4045   25.060   0.5029 0.4576000 0.6454000 
1 1 1   14   14   12 o   4.0240   0.4607   4.0240   0.4607  ?   ?       ?      ? 
1 1 1   14   14   15 o   7.6560   0.3437   7.3140   0.4291   7.9980   0.5371 -0.6836000 0.6874000 
1 1 1   14   14   18 o   3.8500   0.5015   3.8620   0.6322   3.8390   0.7786 0.2256000E-01 1.003000 
1 1 1   14   14   21 o   1.6470   0.5347   1.7340   0.7781   1.5600   0.7338 0.1735000 1.069000 
1 1 1   14   15  -19 o   2.1940   0.5617   2.7450   0.8533   1.6430   0.7305 1.102000 1.123000 
1 1 1   14   15  -16 f   9.2620   0.2839   8.9650   0.4081   9.5600   0.3947 -0.5952000 0.5678000 
1 1 1   14   15  -13 o   9.5780   0.3050  ?   ?    9.5780   0.3050      ?      ? 
1 1 1   14   15  -10 o   2.1150   0.5060   1.7880   0.7750   2.4420   0.6507 -0.6537000 1.012000 
1 1 1   14   15   -7 o   6.5720   0.3850  ?   ?    6.5720   0.3850      ?      ? 
1 1 1   14   15   -4 o   11.960   0.3232  ?   ?    11.960   0.3232      ?      ? 
1 1 1   14   15   -1 o   10.090   0.2134   10.250   0.2980   9.9280   0.3056 0.3199000 0.4268000 
1 1 1   14   15    2 o   21.850   0.2846   22.520   0.3664   21.170   0.4355 1.345000 0.5691000 
1 1 1   14   15    5 o   11.260   0.2639   10.880   0.3134   11.630   0.4247 -0.7469000 0.5278000 
1 1 1   14   15    8 o   11.940   0.3114  ?   ?    11.940   0.3114      ?      ? 
1 1 1   14   15   11 o   9.8480   0.2037   9.7250   0.2625   9.9700   0.3116 -0.2449000 0.4075000 
1 1 1   14   15   14 o   8.4500   0.3785  ?   ?    8.4500   0.3785      ?      ? 
1 1 1   14   15   17 o   4.5290   0.4133   4.3230   0.5260   4.7360   0.6377 -0.4127000 0.8267000 
1 1 1   14   15   20 o   1.4170   0.4738   1.6010   0.7253   1.2340   0.6098 0.3665000 0.9476000 
1 1 1   14   16  -20 o   1.5150   0.5047   1.4810   0.6852   1.5490   0.7412 -0.6866000E-01 1.009000 
1 1 1   14   16  -17 f   2.0070   0.5765   1.9800   0.8590   2.0330   0.7692 -0.5264000E-01 1.153000 
1 1 1   14   16  -14 o   6.3310   0.4072   4.9860   0.7282   7.6760   0.3649 -2.690000 0.8145000 
1 1 1   14   16  -11 o   9.4800   0.2142   9.3940   0.3192   9.5660   0.2859 -0.1720000 0.4285000 
1 1 1   14   16   -8 o   25.210   0.2914   25.020   0.4116   25.390   0.4128 -0.3767000 0.5829000 
1 1 1   14   16   -5 o   6.2590   0.2687   6.4020   0.3789   6.1170   0.3809 0.2846000 0.5373000 
1 1 1   14   16   -2 o   24.680   0.3104   24.590   0.3945   24.770   0.4794 -0.1813000 0.6208000 
1 1 1   14   16    1 o   10.490   0.2665   10.490   0.2665  ?   ?       ?      ? 
1 1 1   14   16    4 o   12.220   0.1968   11.990   0.2514   12.450   0.3028 -0.4611000 0.3936000 
1 1 1   14   16    7 o   22.560   0.2988   22.310   0.3647   22.800   0.4733 -0.4924000 0.5975000 
1 1 1   14   16   10 o   3.0640   0.4268   3.4120   0.4585   2.7170   0.7200 0.6951000 0.8536000 
1 1 1   14   16   13 o   5.0430   0.3101   5.1110   0.3858   4.9750   0.4856 0.1355000 0.6202000 
1 1 1   14   16   16 o   6.7550   0.4743   7.6490   0.4657   5.8600   0.8264 1.789000 0.9486000 
1 1 1   14   16   19 o   3.6000   0.5477   3.5500   0.7352   3.6490   0.8119 -0.9923000E-01 1.095000 
1 1 1   14   17  -18 o   1.6220   0.5064   1.3620   0.6479   1.8820   0.7783 -0.5204000 1.013000 
1 1 1   14   17  -15 o   8.2250   0.3570   7.7750   0.5876   8.6750   0.4054 -0.9004000 0.7139000 
1 1 1   14   17  -12 o   16.070   0.2343   16.000   0.3407   16.140   0.3219 -0.1401000 0.4687000 
1 1 1   14   17   -9 o   11.920   0.2028   11.760   0.2969   12.090   0.2763 -0.3243000 0.4056000 
1 1 1   14   17   -6 o   14.610   0.2349   14.390   0.3662   14.840   0.2942 -0.4470000 0.4697000 
1 1 1   14   17   -3 o   7.3560   0.2271   7.4840   0.2701   7.2280   0.3652 0.2564000 0.4542000 
1 1 1   14   17    0 o   12.520   0.1828   12.660   0.2571   12.380   0.2598 0.2856000 0.3655000 
1 1 1   14   17    3 o   8.6080   0.1725   8.3030   0.2339   8.9140   0.2537 -0.6103000 0.3451000 
1 1 1   14   17    6 o   7.7800   0.2501   7.6770   0.3381   7.8840   0.3688 -0.2065000 0.5003000 
1 1 1   14   17    9 o   8.2290   0.2316   8.5290   0.3485   7.9280   0.3051 0.6010000 0.4632000 
1 1 1   14   17   12 o   4.3240   0.3793   4.8310   0.4060   3.8170   0.6409 1.014000 0.7587000 
1 1 1   14   17   15 o   4.8050   0.4604   5.0570   0.6052   4.5520   0.6940 0.5047000 0.9208000 
1 1 1   14   17   18 f   1.7010   0.5167   2.0500   0.7937   1.3520   0.6617 0.6984000 1.033000 
1 1 1   14   18  -19 o   1.2800   0.4376   1.2720   0.6146   1.2880   0.6230 -0.1609000E-01 0.8752000 
1 1 1   14   18  -16 o   3.5610   0.5514   3.4610   0.9173   3.6620   0.6120 -0.2008000 1.103000 
1 1 1   14   18  -13 o   5.3880   0.5046   5.0800   0.9082   5.6950   0.4403 -0.6156000 1.009000 
1 1 1   14   18  -10 o   3.0310   0.6141   3.0070   0.8979   3.0540   0.8381 -0.4674000E-01 1.228000 
1 1 1   14   18   -7 o   10.060   0.2044   9.9250   0.2951   10.200   0.2828 -0.2743000 0.4087000 
1 1 1   14   18   -4 o   6.4800   0.2564   6.6300   0.3004   6.3300   0.4157 0.3009000 0.5129000 
1 1 1   14   18   -1 o   8.0990   0.1857   7.9080   0.2593   8.2900   0.2658 -0.3824000 0.3713000 
1 1 1   14   18    2 o   8.7420   0.1783   8.6340   0.2437   8.8510   0.2604 -0.2175000 0.3566000 
1 1 1   14   18    5 o   17.160   0.2219   16.970   0.3057   17.340   0.3218 -0.3668000 0.4438000 
1 1 1   14   18    8 o   9.9930   0.2338   9.9180   0.3707   10.070   0.2849 -0.1502000 0.4675000 
1 1 1   14   18   11 f   12.000   0.2148   12.340   0.2880   11.670   0.3189 0.6669000 0.4297000 
1 1 1   14   18   14 o   5.4980   0.4565   4.9830   0.4711   6.0130   0.7820 -1.031000 0.9129000 
1 1 1   14   18   17 o   2.8300   0.5953   2.2350   0.8140   3.4260   0.8688 -1.191000 1.191000 
1 1 1   14   19  -17 o   1.3890   0.4700   1.3140   0.6582   1.4630   0.6713 -0.1486000 0.9401000 
1 1 1   14   19  -14 o   6.9350   0.3221   6.7580   0.5015   7.1120   0.4041 -0.3539000 0.6441000 
1 1 1   14   19  -11 f   7.5180   0.2745   7.2860   0.4225   7.7490   0.3506 -0.4629000 0.5490000 
1 1 1   14   19   -8 o   11.430   0.2056   11.680   0.3055   11.170   0.2751 0.5129000 0.4111000 
1 1 1   14   19   -5 o   18.380   0.2318   18.590   0.3327   18.160   0.3230 0.4344000 0.4637000 
1 1 1   14   19   -2 o   6.9780   0.2567   7.0480   0.3483   6.9090   0.3773 0.1395000 0.5135000 
1 1 1   14   19    1 o   11.050   0.2327   10.870   0.3174   11.240   0.3403 -0.3701000 0.4654000 
1 1 1   14   19    4 o   7.4010   0.2298   7.5010   0.2734   7.3010   0.3695 0.2002000 0.4596000 
1 1 1   14   19    7 o   13.360   0.3178   13.360   0.3178  ?   ?       ?      ? 
1 1 1   14   19   10 f   6.0070   0.3767   6.1630   0.5081   5.8510   0.5563 0.3117000 0.7534000 
1 1 1   14   19   13 o   2.4090   0.5735   2.7420   0.7947   2.0770   0.8272 0.6650000 1.147000 
1 1 1   14   19   16 o   3.4720   0.5292   3.2980   0.7352   3.6470   0.7614 -0.3490000 1.058000 
1 1 1   14   19   19 o   1.4050   0.4765   1.5140   0.7082   1.2960   0.6378 0.2179000 0.9531000 
1 1 1   14   20  -18 o   1.1300   0.3957   1.1410   0.5686   1.1190   0.5505 0.2253000E-01 0.7914000 
1 1 1   14   20  -15 o   3.1950   0.5651   2.7670   0.9041   3.6230   0.6782 -0.8558000 1.130000 
1 1 1   14   20  -12 o   3.8450   0.5616   3.0550   0.9592   4.6340   0.5844 -1.578000 1.123000 
1 1 1   14   20   -9 o   10.310   0.2275   10.160   0.3356   10.460   0.3073 -0.2937000 0.4551000 
1 1 1   14   20   -6 o   4.9890   0.2994   4.9750   0.4225   5.0040   0.4243 -0.2878000E-01 0.5988000 
1 1 1   14   20   -3 o   6.8170   0.2168   6.8420   0.2951   6.7910   0.3179 0.5152000E-01 0.4337000 
1 1 1   14   20    0 o   6.3970   0.2597   6.3550   0.3620   6.4380   0.3725 -0.8290000E-01 0.5194000 
1 1 1   14   20    3 o   1.1760   0.3952   1.3020   0.6113   1.0500   0.5011 0.2519000 0.7904000 
1 1 1   14   20    6 o   10.260   0.2017   10.350   0.2691   10.170   0.3004 0.1847000 0.4033000 
1 1 1   14   20    9 o   17.350   0.2361   17.520   0.3326   17.170   0.3353 0.3454000 0.4723000 
1 1 1   14   20   12 o   3.8610   0.4860   4.5910   0.5289   3.1310   0.8155 1.460000 0.9720000 
1 1 1   14   20   15 o   2.4230   0.5840   2.6140   0.7966   2.2330   0.8543 0.3808000 1.168000 
1 1 1   14   20   18 o   1.4020   0.4750   1.2890   0.6254   1.5160   0.7152 -0.2271000 0.9501000 
1 1 1   14   21  -16 o   2.0220   0.5946   1.7360   0.7605   2.3090   0.9142 -0.5733000 1.189000 
1 1 1   14   21  -13 o   7.4940   0.3376   7.5970   0.5599   7.3910   0.3773 0.2059000 0.6752000 
1 1 1   14   21  -10 o   4.5170   0.5319   3.9170   0.8005   5.1160   0.7005 -1.199000 1.064000 
1 1 1   14   21   -7 o   8.0370   0.3327   7.9870   0.4772   8.0870   0.4636 -0.9988000E-01 0.6654000 
1 1 1   14   21   -4 o   6.6090   0.2685   6.3200   0.3430   6.8980   0.4133 -0.5778000 0.5371000 
1 1 1   14   21   -1 f   14.150   0.2064   14.230   0.2907   14.070   0.2931 0.1679000 0.4128000 
1 1 1   14   21    2 o   5.4640   0.2297   5.5180   0.3046   5.4100   0.3440 0.1082000 0.4595000 
1 1 1   14   21    5 o   10.320   0.2003   10.170   0.2721   10.480   0.2940 -0.3126000 0.4006000 
1 1 1   14   21    8 o   7.6780   0.2719   7.7380   0.4248   7.6190   0.3395 0.1185000 0.5438000 
1 1 1   14   21   11 o   5.8360   0.3206   5.6840   0.4489   5.9890   0.4577 -0.3048000 0.6411000 
1 1 1   14   21   14 o   6.2310   0.4377   5.9250   0.5839   6.5380   0.6521 -0.6131000 0.8753000 
1 1 1   14   21   17 o   1.4260   0.4785   1.5050   0.7034   1.3480   0.6488 0.1564000 0.9570000 
1 1 1   14   22  -17 o   1.2140   0.4309   1.1810   0.5875   1.2460   0.6306 -0.6578000E-01 0.8618000 
1 1 1   14   22  -14 f   3.1380   0.5924   2.7520   0.9760   3.5240   0.6716 -0.7723000 1.185000 
1 1 1   14   22  -11 o   1.6330   0.5226   1.6320   0.7630   1.6350   0.7145 -0.2889000E-02 1.045000 
1 1 1   14   22   -8 o   6.0470   0.4317   6.0470   0.4317  ?   ?       ?      ? 
1 1 1   14   22   -5 f   14.190   0.2575   14.250   0.4108   14.130   0.3108 0.1206000 0.5151000 
1 1 1   14   22   -2 o   6.2790   0.2485   6.4760   0.3317   6.0820   0.3701 0.3941000 0.4970000 
1 1 1   14   22    1 f   10.460   0.1986   10.090   0.2716   10.820   0.2899 -0.7235000 0.3973000 
1 1 1   14   22    4 o   2.0580   0.4679   2.5040   0.6482   1.6130   0.6748 0.8914000 0.9357000 
1 1 1   14   22    7 o   11.060   0.2573   11.210   0.2965   10.910   0.4206 0.2992000 0.5147000 
1 1 1   14   22   10 o   9.7770   0.2483   10.100   0.3159   9.4560   0.3831 0.6422000 0.4965000 
1 1 1   14   22   13 o   2.2240   0.6068   2.2190   0.8008   2.2300   0.9120 -0.1073000E-01 1.214000 
1 1 1   14   22   16 o   1.5400   0.4983   1.4490   0.6787   1.6310   0.7299 -0.1820000 0.9967000 
1 1 1   14   23  -15 o   2.3060   0.5672   2.0050   0.7906   2.6070   0.8136 -0.6024000 1.134000 
1 1 1   14   23  -12 o   4.6510   0.3936   4.9710   0.5786   4.3310   0.5338 0.6390000 0.7872000 
1 1 1   14   23   -9 o   2.9870   0.5861   3.1110   0.8522   2.8620   0.8048 0.2489000 1.172000 
1 1 1   14   23   -6 o   2.7210   0.6741   2.7930   0.9788   2.6500   0.9271 0.1426000 1.348000 
1 1 1   14   23   -3 o   14.290   0.2194   14.560   0.3084   14.030   0.3122 0.5314000 0.4389000 
1 1 1   14   23    0 o   4.7420   0.3587   4.7150   0.4011   4.7690   0.5949 -0.5422000E-01 0.7175000 
1 1 1   14   23    3 o   5.9700   0.3003   6.6800   0.4422   5.2600   0.4064 1.420000 0.6006000 
1 1 1   14   23    6 o   5.4680   0.3738   6.4160   0.5250   4.5200   0.5322 1.895000 0.7476000 
1 1 1   14   23    9 o   5.7330   0.3333   5.7760   0.4253   5.6910   0.5134 0.8527000E-01 0.6666000 
1 1 1   14   23   12 o   2.2070   0.5942   2.3400   0.8021   2.0740   0.8768 0.2661000 1.188000 
1 1 1   14   23   15 o   1.6880   0.5309   1.7760   0.7742   1.6010   0.7268 0.1750000 1.062000 
1 1 1   14   24  -13 o   2.3400   0.5554   2.6530   0.8307   2.0270   0.7375 0.6264000 1.111000 
1 1 1   14   24  -10 o   7.1270   0.3509   7.0650   0.4516   7.1900   0.5371 -0.1246000 0.7017000 
1 1 1   14   24   -7 o   11.540   0.2449   11.250   0.3263   11.830   0.3653 -0.5763000 0.4899000 
1 1 1   14   24   -4 o   4.4730   0.3440   4.4720   0.4851   4.4740   0.4879 -0.2082000E-02 0.6880000 
1 1 1   14   24   -1 o   7.1200   0.2383   7.1450   0.3168   7.0940   0.3561 0.5052000E-01 0.4766000 
1 1 1   14   24    2 o   5.4690   0.2834   5.3200   0.4122   5.6180   0.3891 -0.2981000 0.5668000 
1 1 1   14   24    5 o   6.4470   0.2733   6.4840   0.3839   6.4100   0.3891 0.7343000E-01 0.5466000 
1 1 1   14   24    8 o   3.7610   0.5430   3.4150   0.8704   4.1080   0.6495 -0.6934000 1.086000 
1 1 1   14   24   11 o   3.8990   0.5410   4.6090   0.5545   3.1900   0.9291 1.419000 1.082000 
1 1 1   14   24   14 o   1.3490   0.4627   1.1590   0.5713   1.5390   0.7281 -0.3792000 0.9255000 
1 1 1   14   25  -14 o   1.5510   0.4889   1.4680   0.6762   1.6340   0.7061 -0.1659000 0.9777000 
1 1 1   14   25  -11 o   1.6080   0.5159   1.6320   0.7630   1.5830   0.6946 0.4846000E-01 1.032000 
1 1 1   14   25   -8 f   5.7290   0.3276   5.9470   0.4152   5.5110   0.5069 0.4357000 0.6552000 
1 1 1   14   25   -5 o   8.5730   0.2525   8.7090   0.3254   8.4360   0.3861 0.2738000 0.5049000 
1 1 1   14   25   -2 o   8.1110   0.2492   7.8750   0.3649   8.3470   0.3396 -0.4717000 0.4985000 
1 1 1   14   25    1 o   3.0700   0.4723   2.9330   0.6759   3.2060   0.6598 -0.2728000 0.9446000 
1 1 1   14   25    4 o   8.5150   0.2356   8.4030   0.3358   8.6270   0.3305 -0.2241000 0.4712000 
1 1 1   14   25    7 o   3.4730   0.5678   3.0750   0.6880   3.8710   0.9035 -0.7963000 1.136000 
1 1 1   14   25   10 o   2.0150   0.5713   2.0140   0.7878   2.0150   0.8277 -0.8070000E-03 1.143000 
1 1 1   14   25   13 o   1.8140   0.5423   2.0020   0.8064   1.6260   0.7252 0.3753000 1.085000 
1 1 1   14   26  -12 o   1.3200   0.4374   1.1990   0.5839   1.4420   0.6514 -0.2425000 0.8748000 
1 1 1   14   26   -9 o   2.0680   0.5360   1.9440   0.7677   2.1920   0.7483 -0.2484000 1.072000 
1 1 1   14   26   -6 o   3.3330   0.4447   3.4560   0.6039   3.2110   0.6529 0.2446000 0.8894000 
1 1 1   14   26   -3 o   7.8250   0.2376   7.9760   0.3213   7.6750   0.3500 0.3003000 0.4751000 
1 1 1   14   26    0 o   7.4030   0.2574   7.6500   0.3090   7.1560   0.4118 0.4937000 0.5148000 
1 1 1   14   26    3 o   2.3620   0.5181   2.5580   0.6968   2.1650   0.7670 0.3930000 1.036000 
1 1 1   14   26    6 o   1.7040   0.4995   1.6330   0.6863   1.7740   0.7260 -0.1406000 0.9991000 
1 1 1   14   26    9 o   2.9620   0.5721   3.0670   0.7233   2.8580   0.8865 0.2089000 1.144000 
1 1 1   14   26   12 o   2.1350   0.5524   2.7600   0.8633   1.5110   0.6893 1.249000 1.105000 
1 1 1   14   27  -10 o   2.3170   0.5446   2.0830   0.7801   2.5510   0.7602 -0.4678000 1.089000 
1 1 1   14   27   -7 o   4.3490   0.3728   4.2190   0.5934   4.4780   0.4514 -0.2595000 0.7456000 
1 1 1   14   27   -4 o   4.4030   0.3440   4.1830   0.4941   4.6220   0.4786 -0.4387000 0.6879000 
1 1 1   14   27   -1 o   6.4330   0.2549   6.3280   0.3506   6.5380   0.3700 -0.2096000 0.5097000 
1 1 1   14   27    2 o   2.1290   0.5140   2.4530   0.7518   1.8040   0.7010 0.6496000 1.028000 
1 1 1   14   27    5 o   3.5940   0.4204   3.9900   0.5389   3.1990   0.6453 0.7911000 0.8407000 
1 1 1   14   27    8 o   3.1310   0.6373   3.4450   0.9198   2.8160   0.8824 0.6288000 1.275000 
1 1 1   14   27   11 o   2.7120   0.5438   2.1850   0.8397   3.2390   0.6913 -1.053000 1.088000 
1 1 1   14   28   -8 o   1.5750   0.4656   1.4170   0.6312   1.7320   0.6846 -0.3150000 0.9312000 
1 1 1   14   28   -5 o   5.6430   0.2993   5.1490   0.4731   6.1370   0.3669 -0.9880000 0.5987000 
1 1 1   14   28   -2 o   3.4140   0.4304   3.7650   0.5216   3.0630   0.6848 0.7020000 0.8608000 
1 1 1   14   28    1 o   4.7510   0.3076   5.1350   0.4035   4.3680   0.4643 0.7670000 0.6151000 
1 1 1   14   28    4 o   3.5840   0.3759   3.5320   0.5496   3.6350   0.5130 -0.1024000 0.7519000 
1 1 1   14   28    7 o   2.6120   0.5926   3.0670   0.6952   2.1570   0.9600 0.9094000 1.185000 
1 1 1   14   28   10 o   3.7820   0.4707   4.2290   0.6591   3.3350   0.6723 0.8941000 0.9415000 
1 1 1   14   29   -6 o   2.2310   0.4844   2.5220   0.6518   1.9400   0.7168 0.5823000 0.9688000 
1 1 1   14   29   -3 o   2.1320   0.5175   2.0010   0.7460   2.2630   0.7175 -0.2613000 1.035000 
1 1 1   14   29    0 o   1.5830   0.4619   1.9230   0.7059   1.2440   0.5959 0.6792000 0.9238000 
1 1 1   14   29    3 o   3.3390   0.4265   3.4670   0.5736   3.2120   0.6312 0.2555000 0.8529000 
1 1 1   14   29    6 o   4.1320   0.4238   3.8620   0.7084   4.4020   0.4653 -0.5400000 0.8475000 
1 1 1   14   30   -4 o   1.7510   0.4738   1.7700   0.6465   1.7330   0.6927 0.3722000E-01 0.9475000 
1 1 1   14   30   -1 o   5.6380   0.2795   5.7730   0.3997   5.5030   0.3909 0.2704000 0.5591000 
1 1 1   14   30    2 o   5.6370   0.2774   5.7270   0.4324   5.5460   0.3476 0.1810000 0.5548000 
1 1 1   14   30    5 o   1.4780   0.4665   1.6140   0.7265   1.3420   0.5853 0.2721000 0.9329000 
1 1 1   14   31   -2 o   1.8090   0.4164   2.4460   0.6159   1.1720   0.5605 1.274000 0.8328000 
1 1 1   14   31    1 o   2.8040   0.4819   3.4260   0.6922   2.1810   0.6707 1.245000 0.9638000 
1 1 1   15    1  -25 o   1.5820   0.5226   1.6200   0.7317   1.5450   0.7465 0.7443000E-01 1.045000 
1 1 1   15    1  -22 o   2.0430   0.7912   2.0430   0.7912  ?   ?       ?      ? 
1 1 1   15    1  -19 o   5.5900   0.3066   5.4400   0.3778   5.7390   0.4831 -0.2994000 0.6132000 
1 1 1   15    1  -16 o   5.5080   0.3442   5.3410   0.3453   5.6750   0.5956 -0.3336000 0.6885000 
1 1 1   15    1  -13 o   5.6260   0.2177   5.5270   0.2733   5.7260   0.3390 -0.1983000 0.4355000 
1 1 1   15    1  -10 o   4.9550   0.2213   5.1240   0.2689   4.7860   0.3516 0.3381000 0.4427000 
1 1 1   15    1   -7 o   9.8660   0.1710   9.9190   0.2577   9.8130   0.2250 0.1057000 0.3420000 
1 1 1   15    1   -4 o   13.450   0.1684   13.370   0.2361   13.540   0.2403 -0.1632000 0.3369000 
1 1 1   15    1   -1 o   4.4820   0.1776   4.1430   0.3066   4.8210   0.1792 -0.6777000 0.3551000 
1 1 1   15    1    2 o   8.7840   0.1559   8.9680   0.2593   8.6010   0.1732 0.3670000 0.3118000 
1 1 1   15    1    5 o   6.7410   0.1586   6.7710   0.2741   6.7100   0.1595 0.6108000E-01 0.3171000 
1 1 1   15    1    8 o   15.120   0.2739   15.440   0.5001   14.810   0.2238 0.6259000 0.5479000 
1 1 1   15    1   11 o   8.2020   0.1819   8.3530   0.3010   8.0510   0.2044 0.3014000 0.3639000 
1 1 1   15    1   14 o   12.880   0.2149   13.060   0.3373   12.710   0.2664 0.3559000 0.4299000 
1 1 1   15    1   17 o   9.1230   0.2325   9.0700   0.3604   9.1770   0.2939 -0.1064000 0.4651000 
1 1 1   15    1   20 o   6.2730   0.3219   7.1830   0.4710   5.3640   0.4390 1.819000 0.6439000 
1 1 1   15    1   23 o   2.3730   0.6115   2.2370   0.9094   2.5090   0.8179 -0.2720000 1.223000 
1 1 1   15    2  -23 o   1.4550   0.4856   1.6300   0.7386   1.2800   0.6307 0.3495000 0.9713000 
1 1 1   15    2  -20 o   6.2700   0.3041   6.3230   0.3661   6.2180   0.4857 0.1057000 0.6083000 
1 1 1   15    2  -17 o   9.4640   0.2304   9.6130   0.3019   9.3160   0.3482 0.2976000 0.4608000 
1 1 1   15    2  -14 o   9.9080   0.2104   9.6310   0.2760   10.180   0.3175 -0.5530000 0.4207000 
1 1 1   15    2  -11 o   14.600   0.2192   14.450   0.2763   14.750   0.3403 -0.2985000 0.4383000 
1 1 1   15    2   -8 o   11.950   0.2209   10.780   0.3068   13.110   0.3178 -2.331000 0.4417000 
1 1 1   15    2   -5 o   34.000   0.4497   34.790   0.6465   33.210   0.6253 1.583000 0.8994000 
1 1 1   15    2   -2 o   22.540   0.2466   22.420   0.3478   22.660   0.3498 -0.2405000 0.4933000 
1 1 1   15    2    1 o   15.770   0.2113   15.770   0.3342   15.760   0.2586 0.1172000E-01 0.4226000 
1 1 1   15    2    4 o   9.5240   0.1353   9.5890   0.1912   9.4580   0.1915 0.1310000 0.2706000 
1 1 1   15    2    7 o   4.9680   0.2116   4.8830   0.3343   5.0520   0.2596 -0.1687000 0.4232000 
1 1 1   15    2   10 o   7.0620   0.1925   6.8210   0.3123   7.3030   0.2250 -0.4815000 0.3849000 
1 1 1   15    2   13 o   12.300   0.2212   12.360   0.3268   12.240   0.2981 0.1193000 0.4424000 
1 1 1   15    2   16 o   7.7840   0.2347   7.8250   0.3711   7.7440   0.2873 0.8093000E-01 0.4694000 
1 1 1   15    2   19 o   3.6340   0.5004   3.2510   0.8280   4.0170   0.5621 -0.7655000 1.001000 
1 1 1   15    2   22 o   2.0660   0.5884   2.4700   0.9252   1.6630   0.7273 0.8071000 1.177000 
1 1 1   15    2   25 o   1.5280   0.5151   1.6370   0.7818   1.4190   0.6709 0.2176000 1.030000 
1 1 1   15    3  -24 o   2.1180   0.6103   2.1540   0.8348   2.0820   0.8904 0.7244000E-01 1.221000 
1 1 1   15    3  -21 o   1.5390   0.5013   1.6920   0.7527   1.3860   0.6623 0.3063000 1.003000 
1 1 1   15    3  -18 o   8.0340   0.2585   7.8190   0.3509   8.2500   0.3796 -0.4305000 0.5169000 
1 1 1   15    3  -15 o   6.9020   0.4229   6.9020   0.4229  ?   ?       ?      ? 
1 1 1   15    3  -12 o   10.150   0.2089   9.3500   0.2656   10.950   0.3225 -1.596000 0.4177000 
1 1 1   15    3   -9 o   13.250   0.2252   13.170   0.3054   13.340   0.3311 -0.1759000 0.4504000 
1 1 1   15    3   -6 f   24.390   0.3338   24.330   0.4773   24.440   0.4667 -0.1101000 0.6676000 
1 1 1   15    3   -3 o   31.380   0.3363   31.400   0.4770   31.360   0.4741 0.4856000E-01 0.6725000 
1 1 1   15    3    0 o   4.9830   0.1215   4.9930   0.1646   4.9720   0.1789 0.2108000E-01 0.2431000 
1 1 1   15    3    3 o   14.750   0.1930   14.960   0.2488   14.540   0.2950 0.4128000 0.3860000 
1 1 1   15    3    6 o   10.850   0.2343   10.840   0.2513   10.860   0.3955 -0.2355000E-01 0.4686000 
1 1 1   15    3    9 o   1.0380   0.3173   1.1030   0.4625   0.9733   0.4346 0.1301000 0.6346000 
1 1 1   15    3   12 o   7.4070   0.2021   7.4130   0.3146   7.4020   0.2539 0.1149000E-01 0.4043000 
1 1 1   15    3   15 o   16.210   0.3274   16.090   0.5756   16.340   0.3121 -0.2484000 0.6547000 
1 1 1   15    3   18 o   7.3650   0.3196   7.6950   0.4262   7.0350   0.4763 0.6604000 0.6391000 
1 1 1   15    3   21 o   2.6430   0.6104   3.2400   0.8718   2.0460   0.8547 1.194000 1.221000 
1 1 1   15    3   24 o   1.3360   0.4664   1.3750   0.6779   1.2960   0.6408 0.7867000E-01 0.9329000 
1 1 1   15    4  -22 o   2.1970   0.6505   1.9920   0.8235   2.4010   1.0070 -0.4090000 1.301000 
1 1 1   15    4  -19 o   11.940   0.2545   12.150   0.3399   11.720   0.3788 0.4273000 0.5089000 
1 1 1   15    4  -16 o   8.8950   0.2732   7.8560   0.4227   9.9340   0.3462 -2.078000 0.5463000 
1 1 1   15    4  -13 o   12.620   0.1992   12.540   0.2900   12.690   0.2731 -0.1484000 0.3984000 
1 1 1   15    4  -10 o   16.730   0.2097   16.620   0.2975   16.840   0.2957 -0.2222000 0.4195000 
1 1 1   15    4   -7 o   13.360   0.1766   13.350   0.2544   13.380   0.2451 -0.2991000E-01 0.3533000 
1 1 1   15    4   -4 o   28.030   0.3405   28.410   0.5334   27.640   0.4233 0.7695000 0.6809000 
1 1 1   15    4   -1 o   12.250   0.1988   13.160   0.2772   11.330   0.2851 1.832000 0.3976000 
1 1 1   15    4    2 o   15.590   0.2005   15.640   0.3059   15.530   0.2592 0.1067000 0.4009000 
1 1 1   15    4    5 o   4.9090   0.1487   4.6700   0.1879   5.1480   0.2306 -0.4775000 0.2975000 
1 1 1   15    4    8 o   7.6370   0.1611   7.6910   0.2425   7.5820   0.2121 0.1095000 0.3222000 
1 1 1   15    4   11 o   10.530   0.1870   10.420   0.2329   10.650   0.2927 -0.2341000 0.3740000 
1 1 1   15    4   14 o   19.620   0.4207   19.620   0.4207  ?   ?       ?      ? 
1 1 1   15    4   17 o   3.0740   0.5999   2.9810   1.0430   3.1670   0.5932 -0.1860000 1.200000 
1 1 1   15    4   20 o   1.6060   0.7055  ?   ?    1.6060   0.7055      ?      ? 
1 1 1   15    4   23 o   3.6520   0.5958   3.5840   0.9337   3.7200   0.7404 -0.1361000 1.192000 
1 1 1   15    5  -23 o   2.6930   0.6430   2.9990   0.8822   2.3870   0.9356 0.6116000 1.286000 
1 1 1   15    5  -20 o   7.6810   0.3434   7.3340   0.5299   8.0270   0.4369 -0.6923000 0.6868000 
1 1 1   15    5  -14 o   5.1920   0.4527   5.1920   0.4527  ?   ?       ?      ? 
1 1 1   15    5  -11 o   16.240   0.2386   16.230   0.3766   16.240   0.2930 -0.9914000E-02 0.4772000 
1 1 1   15    5   -8 o   21.420   0.2729   21.460   0.3495   21.380   0.4193 0.7766000E-01 0.5458000 
1 1 1   15    5   -5 o   24.900   0.3116   24.670   0.4843   25.130   0.3922 -0.4600000 0.6232000 
1 1 1   15    5   -2 o   20.800   0.2589   20.970   0.3339   20.640   0.3958 0.3374000 0.5178000 
1 1 1   15    5    1 o   10.620   0.2064  ?   ?    10.620   0.2064      ?      ? 
1 1 1   15    5    4 o   18.180   0.2081   18.150   0.2925   18.200   0.2961 -0.5236000E-01 0.4163000 
1 1 1   15    5    7 o   11.890   0.2297   11.890   0.2297  ?   ?       ?      ? 
1 1 1   15    5   10 o   11.580   0.1705   11.680   0.2361   11.470   0.2459 0.2042000 0.3409000 
1 1 1   15    5   13 o   7.1940   0.2014   7.2120   0.2938   7.1760   0.2757 0.3619000E-01 0.4029000 
1 1 1   15    5   16 o   7.2250   0.4974   12.420   0.3616   2.0280   0.9268 10.40000 0.9949000 
1 1 1   15    5   19 o   6.7720   0.3181   6.9760   0.4868   6.5680   0.4097 0.4088000 0.6363000 
1 1 1   15    5   22 o   4.9450   0.4550   5.2670   0.6845   4.6230   0.5996 0.6447000 0.9100000 
1 1 1   15    6  -24 o   1.2420   0.4346   1.2470   0.6139   1.2370   0.6152 0.9492000E-02 0.8692000 
1 1 1   15    6  -21 o   2.3380   0.6098   2.2440   0.8552   2.4330   0.8695 -0.1892000 1.220000 
1 1 1   15    6  -18 o   3.0220   0.5507   3.5830   0.7492   2.4610   0.8073 1.123000 1.101000 
1 1 1   15    6  -15 o   11.100   0.2621   10.680   0.3788   11.520   0.3623 -0.8422000 0.5241000 
1 1 1   15    6  -12 o   5.1330   0.2614   5.0460   0.3505   5.2210   0.3879 -0.1746000 0.5229000 
1 1 1   15    6   -9 o   13.760   0.2067   13.820   0.3231   13.700   0.2578 0.1272000 0.4133000 
1 1 1   15    6   -6 o   19.910   0.2302   19.710   0.3254   20.120   0.3256 -0.4105000 0.4604000 
1 1 1   15    6   -3 o   22.500   0.3152   22.810   0.4514   22.180   0.4400 0.6273000 0.6303000 
1 1 1   15    6    0 o   4.8330   0.1516   4.7930   0.1952   4.8730   0.2319 -0.7989000E-01 0.3031000 
1 1 1   15    6    3 o   17.000   0.1989   16.790   0.2775   17.200   0.2851 -0.4186000 0.3978000 
1 1 1   15    6    6 o   12.380   0.1993   12.510   0.3196   12.240   0.2383 0.2710000 0.3987000 
1 1 1   15    6    9 o   8.5470   0.1580   8.5880   0.2190   8.5060   0.2279 0.8132000E-01 0.3161000 
1 1 1   15    6   12 f   8.7140   0.2697   8.7140   0.2697  ?   ?       ?      ? 
1 1 1   15    6   15 o   8.8690   0.2312   9.4050   0.3285   8.3340   0.3254 1.071000 0.4624000 
1 1 1   15    6   18 o   6.1350   0.3817   5.9790   0.5091   6.2920   0.5689 -0.3126000 0.7635000 
1 1 1   15    6   21 o   5.3620   0.4572   4.8810   0.7322   5.8430   0.5479 -0.9619000 0.9144000 
1 1 1   15    6   24 f   1.4830   0.5058   1.4630   0.7163   1.5020   0.7143 -0.3953000E-01 1.012000 
1 1 1   15    7  -22 o   3.4390   0.7292   3.0150   0.8644   3.8630   1.1750 -0.8481000 1.458000 
1 1 1   15    7  -19 o   3.9930   0.4988   3.6650   0.7844   4.3200   0.6163 -0.6551000 0.9976000 
1 1 1   15    7  -16 o   6.2130   0.3958   5.5410   0.5552   6.8840   0.5644 -1.343000 0.7917000 
1 1 1   15    7  -13 o   2.5850   0.4244   1.9170   0.7064   3.2540   0.4707 -1.337000 0.8488000 
1 1 1   15    7  -10 f   5.5410   0.2461   5.6060   0.3055   5.4760   0.3860 0.1300000 0.4923000 
1 1 1   15    7   -7 o   12.560   0.1770   12.370   0.2537   12.760   0.2469 -0.3907000 0.3540000 
1 1 1   15    7   -4 o   6.4950   0.1913   6.1880   0.3144   6.8010   0.2182 -0.6130000 0.3827000 
1 1 1   15    7   -1 o   11.360   0.1567   11.390   0.2222   11.320   0.2210 0.7424000E-01 0.3134000 
1 1 1   15    7    2 o   4.8010   0.1461   4.7840   0.2080   4.8190   0.2052 -0.3448000E-01 0.2921000 
1 1 1   15    7    5 o   20.900   0.2706   20.680   0.3306   21.110   0.4286 -0.4360000 0.5413000 
1 1 1   15    7    8 o   12.380   0.1892   12.210   0.2878   12.550   0.2458 -0.3326000 0.3785000 
1 1 1   15    7   11 o   11.750   0.1799   11.850   0.2483   11.650   0.2602 0.2023000 0.3597000 
1 1 1   15    7   14 o   5.1050   0.2458   5.2390   0.3143   4.9700   0.3779 0.2693000 0.4915000 
1 1 1   15    7   17 o   14.720   0.2390   14.590   0.3047   14.850   0.3681 -0.2567000 0.4779000 
1 1 1   15    7   20 o   6.2280   0.3556   6.5550   0.5321   5.9010   0.4719 0.6539000 0.7112000 
1 1 1   15    7   23 o   3.1690   0.6645   3.5020   0.9949   2.8360   0.8811 0.6661000 1.329000 
1 1 1   15    8  -23 o   1.4950   0.4982   1.4970   0.7020   1.4930   0.7070 0.4455000E-02 0.9964000 
1 1 1   15    8  -20 o   5.3840   0.3868   5.2570   0.5767   5.5120   0.5155 -0.2541000 0.7735000 
1 1 1   15    8  -17 o   3.7700   0.4575   3.7510   0.6926   3.7880   0.5979 -0.3766000E-01 0.9150000 
1 1 1   15    8  -14 o   7.1990   0.2331   7.4380   0.3505   6.9590   0.3074 0.4791000 0.4662000 
1 1 1   15    8  -11 o   9.9140   0.3107  ?   ?    9.9140   0.3107      ?      ? 
1 1 1   15    8   -8 o   17.290   0.2136   17.120   0.3031   17.460   0.3011 -0.3419000 0.4272000 
1 1 1   15    8   -5 o   10.780   0.3037   10.780   0.3037  ?   ?       ?      ? 
1 1 1   15    8   -2 o   5.6130   0.1897   5.9480   0.2218   5.2780   0.3078 0.6702000 0.3794000 
1 1 1   15    8    1 o   10.020   0.1489   10.080   0.2085   9.9640   0.2127 0.1114000 0.2978000 
1 1 1   15    8    4 o   26.480   0.3290   26.460   0.4091   26.500   0.5153 -0.3909000E-01 0.6580000 
1 1 1   15    8    7 o   6.7490   0.1806   6.8140   0.2154   6.6840   0.2900 0.1296000 0.3612000 
1 1 1   15    8   10 o   16.320   0.2055   16.400   0.2881   16.240   0.2931 0.1603000 0.4110000 
1 1 1   15    8   13 o   7.4840   0.2175   7.6110   0.3194   7.3580   0.2953 0.2532000 0.4350000 
1 1 1   15    8   16 o   8.4530   0.2325   8.5740   0.2912   8.3320   0.3626 0.2427000 0.4651000 
1 1 1   15    8   19 o   4.4010   0.4450   4.7960   0.5035   4.0060   0.7340 0.7899000 0.8900000 
1 1 1   15    8   22 o   1.2850   0.4420   1.1220   0.5666   1.4480   0.6787 -0.3263000 0.8841000 
1 1 1   15    9  -21 o   2.9160   0.6321   2.8610   0.9163   2.9700   0.8711 -0.1083000 1.264000 
1 1 1   15    9  -18 o   3.6460   0.5271   4.3610   0.6712   2.9310   0.8129 1.429000 1.054000 
1 1 1   15    9  -15 o   17.830   0.2931   17.660   0.4226   18.000   0.4062 -0.3403000 0.5861000 
1 1 1   15    9  -12 o   11.530   0.2446   11.330   0.3564   11.730   0.3352 -0.3968000 0.4892000 
1 1 1   15    9   -9 o   24.130   0.3091   24.190   0.4839   24.080   0.3848 0.1034000 0.6182000 
1 1 1   15    9   -6 o   7.0420   0.1707   7.3000   0.2485   6.7850   0.2341 0.5152000 0.3414000 
1 1 1   15    9   -3 o   11.810   0.2148   11.450   0.2996   12.180   0.3078 -0.7289000 0.4295000 
1 1 1   15    9    0 o   9.3660   0.1941   9.6420   0.2643   9.0900   0.2843 0.5521000 0.3882000 
1 1 1   15    9    3 o   7.0730   0.1753   7.0710   0.2015   7.0750   0.2870 -0.4030000E-02 0.3507000 
1 1 1   15    9    6 o   22.290   0.2513   21.880   0.3484   22.710   0.3622 -0.8365000 0.5025000 
1 1 1   15    9    9 o   9.7860   0.1693   9.7580   0.2279   9.8130   0.2503 -0.5531000E-01 0.3385000 
1 1 1   15    9   12 o   8.5230   0.3181  ?   ?    8.5230   0.3181      ?      ? 
1 1 1   15    9   15 o   8.8970   0.3832  ?   ?    8.8970   0.3832      ?      ? 
1 1 1   15    9   18 o   2.3590   0.6343   2.7580   0.9863   1.9600   0.7979 0.7980000 1.269000 
1 1 1   15    9   21 o   1.8950   0.5704   2.1430   0.8597   1.6470   0.7498 0.4955000 1.141000 
1 1 1   15   10  -22 o   1.8330   0.5960   1.8010   0.8197   1.8640   0.8655 -0.6280000E-01 1.192000 
1 1 1   15   10  -19 o   8.8490   0.2851   8.6930   0.4287   9.0050   0.3759 -0.3118000 0.5702000 
1 1 1   15   10  -16 o   8.1890   0.3071   8.1580   0.4542   8.2210   0.4136 -0.6262000E-01 0.6143000 
1 1 1   15   10  -13 o   4.8140   0.3118   4.4020   0.5086   5.2270   0.3608 -0.8253000 0.6236000 
1 1 1   15   10  -10 o   4.8980   0.4658   4.8980   0.4658  ?   ?       ?      ? 
1 1 1   15   10   -7 o   19.840   0.2355   19.710   0.3345   19.970   0.3315 -0.2592000 0.4710000 
1 1 1   15   10   -4 o   10.740   0.2150   10.840   0.3033   10.640   0.3049 0.1946000 0.4301000 
1 1 1   15   10   -1 f   13.300   0.2008   13.230   0.3155   13.370   0.2484 -0.1337000 0.4015000 
1 1 1   15   10    2 o   11.900   0.1659   11.730   0.2306   12.070   0.2384 -0.3377000 0.3317000 
1 1 1   15   10    5 o   18.680   0.2188   18.500   0.3050   18.860   0.3139 -0.3593000 0.4377000 
1 1 1   15   10    8 o   7.3920   0.1677   7.5900   0.2277   7.1950   0.2463 0.3954000 0.3354000 
1 1 1   15   10   11 o   15.040   0.2356   14.980   0.2800   15.090   0.3789 -0.1088000 0.4712000 
1 1 1   15   10   14 o   10.460   0.1999   10.380   0.2710   10.530   0.2940 -0.1592000 0.3998000 
1 1 1   15   10   17 o   3.8850   0.4207   3.6890   0.5601   4.0810   0.6280 -0.3919000 0.8415000 
1 1 1   15   10   20 o   2.5290   0.6000   2.6020   0.8185   2.4550   0.8776 0.1468000 1.200000 
1 1 1   15   10   23 o   1.1430   0.4136   1.1320   0.5822   1.1540   0.5876 -0.2128000E-01 0.8272000 
1 1 1   15   11  -20 o   1.8570   0.5283   1.2620   0.6230   2.4510   0.8533 -1.189000 1.057000 
1 1 1   15   11  -17 o   5.4580   0.3437   5.4000   0.5277   5.5160   0.4403 -0.1157000 0.6873000 
1 1 1   15   11  -14 o   14.040   0.2476   13.480   0.3938   14.600   0.3002 -1.118000 0.4952000 
1 1 1   15   11  -11 o   9.7160   0.3654   9.7160   0.3654  ?   ?       ?      ? 
1 1 1   15   11   -8 o   13.570   0.2175   13.830   0.3408   13.310   0.2703 0.5152000 0.4350000 
1 1 1   15   11   -5 o   19.420   0.2295   19.680   0.3289   19.160   0.3202 0.5227000 0.4590000 
1 1 1   15   11   -2 f   26.220   0.3618   26.350   0.5139   26.090   0.5094 0.2519000 0.7236000 
1 1 1   15   11    1 o   9.2860   0.2046   9.8640   0.2885   8.7080   0.2902 1.155000 0.4092000 
1 1 1   15   11    4 o   13.320   0.1774   13.310   0.2486   13.330   0.2532 -0.2067000E-01 0.3549000 
1 1 1   15   11    7 o   6.2730   0.2080   6.2140   0.2392   6.3320   0.3404 -0.1175000 0.4160000 
1 1 1   15   11   10 o   15.950   0.2098   15.910   0.2885   16.000   0.3046 -0.9079000E-01 0.4195000 
1 1 1   15   11   13 o   7.7500   0.2093   7.7680   0.2751   7.7320   0.3154 0.3641000E-01 0.4185000 
1 1 1   15   11   16 o   6.9960   0.2871   7.5960   0.3296   6.3960   0.4702 1.200000 0.5742000 
1 1 1   15   11   19 o   2.1620   0.5728   2.0390   0.7656   2.2840   0.8523 -0.2448000 1.146000 
1 1 1   15   11   22 o   1.5990   0.5210   1.7920   0.7891   1.4070   0.6804 0.3850000 1.042000 
1 1 1   15   12  -21 o   1.4390   0.4868   1.4570   0.6873   1.4210   0.6894 0.3624000E-01 0.9735000 
1 1 1   15   12  -18 o   7.8130   0.2802   7.2810   0.4328   8.3450   0.3558 -1.064000 0.5603000 
1 1 1   15   12  -15 o   2.4900   0.6071   2.5170   0.8477   2.4630   0.8693 0.5411000E-01 1.214000 
1 1 1   15   12  -12 f   8.3390   0.2197   8.4510   0.3241   8.2260   0.2966 0.2245000 0.4393000 
1 1 1   15   12   -9 o   27.690   0.5427  ?   ?    27.690   0.5427      ?      ? 
1 1 1   15   12   -6 o   7.5210   0.1816   7.4590   0.2637   7.5830   0.2496 -0.1237000 0.3631000 
1 1 1   15   12   -3 o   20.230   0.2952   20.230   0.4175   20.230   0.4174 0.3006000E-02 0.5904000 
1 1 1   15   12    0 o   4.0880   0.2975   5.1910   0.3317   2.9860   0.4940 2.205000 0.5951000 
1 1 1   15   12    3 o   4.7640   0.2174   3.4590   0.3605   6.0700   0.2431 -2.611000 0.4348000 
1 1 1   15   12    6 o   12.820   0.2044   12.660   0.3160   12.970   0.2592 -0.3143000 0.4087000 
1 1 1   15   12    9 o   12.390   0.1964   12.310   0.2896   12.460   0.2654 -0.1558000 0.3928000 
1 1 1   15   12   12 o   9.0920   0.2080   9.2910   0.2636   8.8920   0.3220 0.3995000 0.4161000 
1 1 1   15   12   18 o   2.6710   0.5440   1.9330   0.7554   3.4080   0.7831 -1.475000 1.088000 
1 1 1   15   12   21 o   2.0600   0.6138   2.1400   0.8938   1.9790   0.8414 0.1607000 1.228000 
1 1 1   15   13  -19 o   1.6950   0.5255   1.9200   0.8098   1.4690   0.6701 0.4504000 1.051000 
1 1 1   15   13  -16 o   4.7060   0.5028   4.8200   0.7295   4.5930   0.6922 0.2269000 1.006000 
1 1 1   15   13  -13 o   2.2190   0.5857   2.4630   0.8567   1.9750   0.7990 0.4882000 1.171000 
1 1 1   15   13  -10 f   4.1740   0.7591   4.1740   0.7591  ?   ?       ?      ? 
1 1 1   15   13   -7 o   12.270   0.2300   12.080   0.3358   12.460   0.3143 -0.3760000 0.4599000 
1 1 1   15   13   -4 o   13.880   0.1901   13.980   0.2708   13.780   0.2668 0.1931000 0.3801000 
1 1 1   15   13   -1 o   10.840   0.2146   10.780   0.3023   10.890   0.3048 -0.1078000 0.4293000 
1 1 1   15   13    2 o   5.1760   0.2283   5.0020   0.3113   5.3510   0.3340 -0.3489000 0.4566000 
1 1 1   15   13    5 o   23.680   0.2945   23.670   0.4502   23.690   0.3799 -0.2671000E-01 0.5891000 
1 1 1   15   13    8 o   5.1250   0.2392   5.0320   0.3211   5.2180   0.3546 -0.1852000 0.4784000 
1 1 1   15   13   11 f   13.160   0.2311   12.760   0.3100   13.560   0.3429 -0.8040000 0.4623000 
1 1 1   15   13   14 o   6.3330   0.3261   6.0590   0.3346   6.6070   0.5598 -0.5476000 0.6522000 
1 1 1   15   13   17 o   6.9140   0.3756   7.3430   0.4867   6.4860   0.5723 0.8573000 0.7513000 
1 1 1   15   13   20 o   1.4370   0.4769   1.4270   0.6619   1.4480   0.6867 -0.2169000E-01 0.9538000 
1 1 1   15   14  -20 o   2.0600   0.5831   2.1250   0.8360   1.9960   0.8130 0.1289000 1.166000 
1 1 1   15   14  -17 o   4.5730   0.4177   4.5150   0.6527   4.6310   0.5214 -0.1168000 0.8354000 
1 1 1   15   14  -14 o   9.8660   0.3287   9.8110   0.4689   9.9200   0.4607 -0.1089000 0.6574000 
1 1 1   15   14  -11 o   3.6200   0.3964   3.7850   0.6170   3.4560   0.4977 0.3289000 0.7927000 
1 1 1   15   14   -8 o   9.9710   0.3563  ?   ?    9.9710   0.3563      ?      ? 
1 1 1   15   14   -5 o   9.2630   0.3366   9.2630   0.3366  ?   ?       ?      ? 
1 1 1   15   14   -2 o   11.520   0.2041   12.000   0.3238   11.040   0.2484 0.9564000 0.4081000 
1 1 1   15   14    1 o   13.790   0.2120   14.360   0.2642   13.230   0.3315 1.127000 0.4239000 
1 1 1   15   14    4 o   12.990   0.2626  ?   ?    12.990   0.2626      ?      ? 
1 1 1   15   14    7 o   13.710   0.2189   13.690   0.2667   13.730   0.3471 -0.3283000E-01 0.4377000 
1 1 1   15   14   10 o   5.0610   0.3094   4.7480   0.4950   5.3750   0.3713 -0.6268000 0.6188000 
1 1 1   15   14   13 o   9.4510   0.2210   9.3790   0.2796   9.5240   0.3423 -0.1445000 0.4419000 
1 1 1   15   14   16 o   5.1270   0.4032   5.2530   0.4509   5.0010   0.6686 0.2521000 0.8064000 
1 1 1   15   14   19 o   4.6050   0.4276   4.4060   0.5761   4.8050   0.6320 -0.3996000 0.8551000 
1 1 1   15   15  -18 o   1.5450   0.4961   1.7670   0.7694   1.3220   0.6265 0.4450000 0.9922000 
1 1 1   15   15  -15 f   4.1970   0.5429   3.3690   0.9601   5.0250   0.5072 -1.656000 1.086000 
1 1 1   15   15  -12 o   12.770   0.2513   12.360   0.4050   13.180   0.2976 -0.8237000 0.5026000 
1 1 1   15   15   -9 o   13.080   0.2643   12.820   0.3810   13.340   0.3664 -0.5210000 0.5286000 
1 1 1   15   15   -6 o   13.480   0.2275   13.490   0.2855   13.460   0.3543 0.3647000E-01 0.4550000 
1 1 1   15   15   -3 f   23.200   0.2935   23.650   0.3823   22.750   0.4454 0.8918000 0.5870000 
1 1 1   15   15    0 o   6.9870   0.1795   6.7860   0.2627   7.1890   0.2446 -0.4032000 0.3590000 
1 1 1   15   15    3 o   22.250   0.2840   21.770   0.3546   22.730   0.4436 -0.9538000 0.5679000 
1 1 1   15   15    6 o   28.960   0.3224   28.840   0.4521   29.090   0.4597 -0.2449000 0.6448000 
1 1 1   15   15    9 o   5.7940   0.2320   5.9950   0.2993   5.5920   0.3546 0.4031000 0.4640000 
1 1 1   15   15   12 o   7.1140   0.2367   7.1570   0.3036   7.0710   0.3633 0.8614000E-01 0.4734000 
1 1 1   15   15   15 o   3.8120   0.4991   3.5930   0.7145   4.0310   0.6971 -0.4383000 0.9983000 
1 1 1   15   15   18 o   2.0360   0.5446   2.4840   0.7999   1.5880   0.7392 0.8967000 1.089000 
1 1 1   15   16  -19 f   1.9210   0.5571   1.6400   0.7311   2.2020   0.8408 -0.5622000 1.114000 
1 1 1   15   16  -16 f   5.7000   0.4121   5.4490   0.5957   5.9520   0.5695 -0.5035000 0.8241000 
1 1 1   15   16  -13 o   7.4330   0.3236   7.5540   0.5356   7.3120   0.3633 0.2419000 0.6472000 
1 1 1   15   16  -10 o   4.7330   0.3246   4.5870   0.5091   4.8780   0.4030 -0.2919000 0.6493000 
1 1 1   15   16   -7 o   14.480   0.2111   14.220   0.3017   14.740   0.2953 -0.5163000 0.4221000 
1 1 1   15   16   -4 o   15.750   0.2111   15.680   0.3002   15.820   0.2968 -0.1401000 0.4221000 
1 1 1   15   16   -1 o   2.4430   0.4738   2.5010   0.6527   2.3840   0.6870 0.1167000 0.9476000 
1 1 1   15   16    2 o   11.080   0.2061   11.560   0.2496   10.590   0.3280 0.9770000 0.4122000 
1 1 1   15   16    5 o   2.9490   0.3917   1.8140   0.6848   4.0840   0.3804 -2.270000 0.7834000 
1 1 1   15   16    8 o   5.7560   0.2738   5.8880   0.3112   5.6250   0.4507 0.2628000 0.5477000 
1 1 1   15   16   11 o   11.060   0.2641   11.100   0.3564   11.020   0.3897 0.7841000E-01 0.5281000 
1 1 1   15   16   14 o   3.5150   0.6146   3.0540   0.7567   3.9770   0.9688 -0.9238000 1.229000 
1 1 1   15   16   17 o   3.8050   0.5279   4.2340   0.5793   3.3760   0.8827 0.8583000 1.056000 
1 1 1   15   16   20 o   1.4520   0.4962   1.4310   0.6799   1.4730   0.7228 -0.4249000E-01 0.9923000 
1 1 1   15   17  -17 o   2.5590   0.6358   2.7180   0.9851   2.4000   0.8041 0.3177000 1.272000 
1 1 1   15   17  -14 o   6.6920   0.4450  ?   ?    6.6920   0.4450      ?      ? 
1 1 1   15   17  -11 o   4.3610   0.8188   4.3610   0.8188  ?   ?       ?      ? 
1 1 1   15   17   -8 o   14.890   0.2145   14.860   0.3109   14.920   0.2956 -0.6160000E-01 0.4290000 
1 1 1   15   17   -5 f   6.3490   0.2669   6.6250   0.3124   6.0730   0.4330 0.5522000 0.5339000 
1 1 1   15   17   -2 o   6.8490   0.2592   6.6420   0.3552   7.0560   0.3776 -0.4144000 0.5184000 
1 1 1   15   17    1 o   8.0500   0.2114   8.2680   0.2404   7.8330   0.3477 0.4354000 0.4227000 
1 1 1   15   17    4 o   15.510   0.2073   15.480   0.2894   15.540   0.2968 -0.6464000E-01 0.4146000 
1 1 1   15   17   10 o   11.960   0.2332   12.570   0.3613   11.360   0.2949 1.209000 0.4663000 
1 1 1   15   17   13 o   11.490   0.2936   11.560   0.3953   11.430   0.4342 0.1221000 0.5871000 
1 1 1   15   17   16 o   1.9450   0.5873   2.1610   0.8759   1.7300   0.7827 0.4303000 1.175000 
1 1 1   15   17   19 o   1.6600   0.5261   1.9940   0.8271   1.3260   0.6505 0.6676000 1.052000 
1 1 1   15   18  -18 o   1.1460   0.4001   1.1370   0.5644   1.1550   0.5672 -0.1812000E-01 0.8001000 
1 1 1   15   18  -15 o   2.0940   0.5780   1.9730   0.8315   2.2150   0.8030 -0.2422000 1.156000 
1 1 1   15   18  -12 o   4.1210   0.4615   4.3570   0.7179   3.8840   0.5803 0.4732000 0.9231000 
1 1 1   15   18   -9 o   13.620   0.2785   13.540   0.3972   13.690   0.3906 -0.1443000 0.5571000 
1 1 1   15   18   -6 o   5.8810   0.3025   6.1450   0.3545   5.6170   0.4904 0.5282000 0.6051000 
1 1 1   15   18   -3 o   8.1740   0.2296   8.0810   0.2714   8.2680   0.3703 -0.1865000 0.4591000 
1 1 1   15   18    0 o   9.0690   0.2335   9.2960   0.3139   8.8430   0.3458 0.4537000 0.4670000 
1 1 1   15   18    3 o   6.1360   0.2015   6.0530   0.2685   6.2190   0.3005 -0.1665000 0.4029000 
1 1 1   15   18    6 o   13.740   0.2574   14.280   0.3577   13.190   0.3702 1.092000 0.5148000 
1 1 1   15   18    9 o   5.0970   0.3739   6.0220   0.4869   4.1710   0.5675 1.851000 0.7478000 
1 1 1   15   18   12 o   7.4490   0.3011   7.6580   0.3259   7.2390   0.5063 0.4189000 0.6021000 
1 1 1   15   18   15 o   3.1530   0.6052   3.3730   0.7015   2.9330   0.9863 0.4400000 1.210000 
1 1 1   15   18   18 o   1.6370   0.5249   1.6150   0.7194   1.6590   0.7646 -0.4393000E-01 1.050000 
1 1 1   15   19  -16 o   2.0140   0.5748   2.0530   0.8443   1.9750   0.7803 0.7756000E-01 1.150000 
1 1 1   15   19  -13 o   1.5570   0.5156   1.9610   0.8625   1.1530   0.5652 0.8081000 1.031000 
1 1 1   15   19  -10 o   10.550   0.2794   9.7930   0.4620   11.310   0.3144 -1.513000 0.5588000 
1 1 1   15   19   -7 o   2.0010   0.5827   1.8920   0.8156   2.1100   0.8325 -0.2179000 1.165000 
1 1 1   15   19   -4 o   21.100   0.2899   21.450   0.4587   20.740   0.3546 0.7168000 0.5798000 
1 1 1   15   19   -1 o   21.410   0.3174   20.990   0.4402   21.830   0.4575 -0.8435000 0.6349000 
1 1 1   15   19    2 o   13.600   0.2266   13.730   0.2739   13.470   0.3610 0.2642000 0.4532000 
1 1 1   15   19    5 o   13.950   0.2066   13.800   0.2863   14.100   0.2979 -0.2928000 0.4132000 
1 1 1   15   19    8 o   12.830   0.2106   12.650   0.2897   13.000   0.3057 -0.3461000 0.4212000 
1 1 1   15   19   11 o   7.9230   0.2556   8.4560   0.3451   7.3910   0.3773 1.065000 0.5113000 
1 1 1   15   19   14 o   5.1660   0.4882   5.6950   0.4342   4.6360   0.8746 1.059000 0.9764000 
1 1 1   15   19   17 o   1.5020   0.4910   1.6210   0.7212   1.3830   0.6665 0.2386000 0.9820000 
1 1 1   15   20  -17 o   1.3740   0.4703   1.5700   0.7436   1.1780   0.5760 0.3918000 0.9406000 
1 1 1   15   20  -14 o   5.6720   0.3640   5.0240   0.5785   6.3200   0.4421 -1.295000 0.7281000 
1 1 1   15   20  -11 o   5.6190   0.3699   6.0950   0.4980   5.1430   0.5471 0.9516000 0.7398000 
1 1 1   15   20   -8 o   13.960   0.2239   14.140   0.3238   13.780   0.3094 0.3620000 0.4479000 
1 1 1   15   20   -5 o   12.120   0.2369   12.350   0.2936   11.890   0.3719 0.4591000 0.4739000 
1 1 1   15   20   -2 o   4.9950   0.3541   5.6520   0.4073   4.3390   0.5794 1.313000 0.7082000 
1 1 1   15   20    1 o   3.7300   0.4310   4.7340   0.4416   2.7250   0.7404 2.009000 0.8621000 
1 1 1   15   20    4 o   5.9250   0.2853   5.8700   0.4579   5.9800   0.3403 -0.1098000 0.5706000 
1 1 1   15   20    7 o   13.070   0.2449   13.110   0.3809   13.040   0.3080 0.6625000E-01 0.4899000 
1 1 1   15   20   10 o   6.2360   0.2779   6.5110   0.3749   5.9620   0.4103 0.5487000 0.5558000 
1 1 1   15   20   13 o   7.1860   0.2983   7.9450   0.3562   6.4270   0.4786 1.518000 0.5966000 
1 1 1   15   20   16 o   2.0960   0.5650   1.7260   0.7549   2.4660   0.8410 -0.7406000 1.130000 
1 1 1   15   21  -15 o   2.5240   0.5592   1.9260   0.8074   3.1230   0.7739 -1.196000 1.118000 
1 1 1   15   21  -12 o   2.1940   0.6143   2.3970   0.8781   1.9910   0.8593 0.4065000 1.229000 
1 1 1   15   21   -9 o   8.1950   0.4256   7.9890   0.7174   8.4010   0.4582 -0.4125000 0.8512000 
1 1 1   15   21   -6 o   17.590   0.2394   17.650   0.3424   17.530   0.3346 0.1134000 0.4787000 
1 1 1   15   21   -3 o   7.6000   0.2257   7.5990   0.3069   7.6020   0.3310 -0.3583000E-02 0.4514000 
1 1 1   15   21    0 o   7.7650   0.2071   8.0780   0.2878   7.4520   0.2978 0.6261000 0.4141000 
1 1 1   15   21    3 f   8.9280   0.2161   8.8150   0.2864   9.0400   0.3236 -0.2248000 0.4322000 
1 1 1   15   21    6 o   14.920   0.2186   15.230   0.3040   14.620   0.3143 0.6094000 0.4372000 
1 1 1   15   21    9 o   4.1230   0.4090   4.0720   0.5902   4.1730   0.5665 -0.1012000 0.8180000 
1 1 1   15   21   12 o   4.0020   0.5399   4.4690   0.7799   3.5340   0.7469 0.9355000 1.080000 
1 1 1   15   21   15 o   1.2590   0.4325   1.3190   0.6303   1.1980   0.5925 0.1216000 0.8650000 
1 1 1   15   22  -16 o   1.6020   0.4954   1.3990   0.6517   1.8040   0.7463 -0.4049000 0.9908000 
1 1 1   15   22  -13 f   3.8310   0.4939   3.0120   0.8553   4.6490   0.4940 -1.637000 0.9877000 
1 1 1   15   22  -10 o   2.1910   0.6129   1.9440   0.8743   2.4380   0.8593 -0.4944000 1.226000 
1 1 1   15   22   -7 o   6.4640   0.3989  ?   ?    6.4640   0.3989      ?      ? 
1 1 1   15   22   -4 o   10.640   0.2591   10.770   0.3020   10.510   0.4210 0.2575000 0.5181000 
1 1 1   15   22   -1 o   6.4090   0.3242   7.4010   0.4250   5.4160   0.4897 1.985000 0.6484000 
1 1 1   15   22    2 o   2.3490   0.4593   2.8580   0.5987   1.8410   0.6966 1.017000 0.9186000 
1 1 1   15   22    5 o   5.0520   0.2940   4.7530   0.4219   5.3520   0.4097 -0.5990000 0.5881000 
1 1 1   15   22    8 o   4.0980   0.4499   4.5370   0.4900   3.6590   0.7546 0.8780000 0.8997000 
1 1 1   15   22   11 o   2.9590   0.5429   3.1390   0.7281   2.7790   0.8055 0.3598000 1.086000 
1 1 1   15   22   14 o   2.3840   0.6691   2.3210   0.9345   2.4470   0.9579 -0.1258000 1.338000 
1 1 1   15   23  -14 o   1.5690   0.4870   1.3550   0.6487   1.7820   0.7266 -0.4273000 0.9740000 
1 1 1   15   23  -11 o   1.6140   0.5069   1.5950   0.7265   1.6330   0.7071 -0.3838000E-01 1.014000 
1 1 1   15   23   -8 o   9.6330   0.2384   9.7660   0.3441   9.5000   0.3302 0.2657000 0.4769000 
1 1 1   15   23   -5 o   2.6080   0.5558   2.6040   0.7699   2.6120   0.8019 -0.8269000E-02 1.112000 
1 1 1   15   23   -2 o   3.8260   0.4070   3.3130   0.6135   4.3390   0.5351 -1.027000 0.8141000 
1 1 1   15   23    1 o   3.6650   0.3656   3.4430   0.5295   3.8870   0.5042 -0.4441000 0.7311000 
1 1 1   15   23    4 o   4.0710   0.4203   4.4820   0.6156   3.6600   0.5724 0.8215000 0.8406000 
1 1 1   15   23    7 o   3.1020   0.6546   3.8000   0.8277   2.4040   1.0140 1.396000 1.309000 
1 1 1   15   23   10 o   2.0900   0.5605   2.1060   0.7901   2.0730   0.7952 0.3331000E-01 1.121000 
1 1 1   15   23   13 o   1.8490   0.6073   2.0140   0.9657   1.6830   0.7366 0.3317000 1.215000 
1 1 1   15   24  -12 o   1.8460   0.5203   1.5890   0.7129   2.1030   0.7579 -0.5145000 1.041000 
1 1 1   15   24   -9 o   5.5160   0.4924   4.0570   0.8787   6.9740   0.4446 -2.917000 0.9848000 
1 1 1   15   24   -6 o   14.230   0.2307   14.470   0.3305   13.990   0.3221 0.4809000 0.4615000 
1 1 1   15   24   -3 o   7.5080   0.2504   7.6900   0.3542   7.3260   0.3541 0.3640000 0.5009000 
1 1 1   15   24    0 o   4.4090   0.3436   3.8360   0.5333   4.9830   0.4333 -1.148000 0.6872000 
1 1 1   15   24    3 o   2.9020   0.4413   4.2430   0.5316   1.5620   0.7046 2.681000 0.8826000 
1 1 1   15   24    6 f   5.1200   0.3447   5.7050   0.4049   4.5350   0.5581 1.170000 0.6895000 
1 1 1   15   24    9 o   3.9190   0.4386   3.9980   0.5795   3.8400   0.6586 0.1577000 0.8773000 
1 1 1   15   24   12 o   3.1070   0.6069   2.9460   0.9520   3.2690   0.7529 -0.3223000 1.214000 
1 1 1   15   25  -13 o   1.1560   0.3986   1.2700   0.6088   1.0420   0.5147 0.2282000 0.7972000 
1 1 1   15   25  -10 o   1.8830   0.5600   2.0160   0.7936   1.7490   0.7903 0.2669000 1.120000 
1 1 1   15   25   -7 o   7.1980   0.2636   7.1950   0.3724   7.2000   0.3732 -0.5247000E-02 0.5273000 
1 1 1   15   25   -4 o   1.5710   0.4818   1.3520   0.6199   1.7910   0.7376 -0.4394000 0.9635000 
1 1 1   15   25   -1 o   5.7770   0.3035   4.9580   0.4055   6.5960   0.4516 -1.638000 0.6070000 
1 1 1   15   25    2 o   2.7780   0.5019   3.1390   0.6459   2.4170   0.7684 0.7222000 1.004000 
1 1 1   15   25    5 o   4.9930   0.3207   5.2700   0.4070   4.7170   0.4957 0.5531000 0.6414000 
1 1 1   15   25    8 o   2.2860   0.5278   2.7550   0.7399   1.8170   0.7530 0.9380000 1.056000 
1 1 1   15   25   11 o   1.7540   0.5369   1.7400   0.7837   1.7680   0.7341 -0.2855000E-01 1.074000 
1 1 1   15   26  -11 o   1.1260   0.3864   1.0530   0.5218   1.1990   0.5699 -0.1459000 0.7727000 
1 1 1   15   26   -8 o   3.7220   0.5656  ?   ?    3.7220   0.5656      ?      ? 
1 1 1   15   26   -5 o   5.5940   0.2878   5.3980   0.3930   5.7910   0.4207 -0.3935000 0.5757000 
1 1 1   15   26   -2 o   6.0550   0.2734   5.8150   0.3688   6.2940   0.4037 -0.4787000 0.5468000 
1 1 1   15   26    1 o   4.4920   0.3212   4.5230   0.4090   4.4610   0.4954 0.6259000E-01 0.6424000 
1 1 1   15   26    4 o   5.9340   0.2692   6.3210   0.3455   5.5460   0.4129 0.7755000 0.5384000 
1 1 1   15   26    7 o   1.9930   0.5601   1.8230   0.7943   2.1630   0.7900 -0.3401000 1.120000 
1 1 1   15   26   10 o   4.1370   0.4704   4.5300   0.7181   3.7440   0.6078 0.7860000 0.9408000 
1 1 1   15   27   -9 o   4.0850   0.3633   4.2240   0.5081   3.9470   0.5195 0.2773000 0.7267000 
1 1 1   15   27   -6 o   3.5120   0.4129   3.1870   0.6410   3.8370   0.5206 -0.6502000 0.8258000 
1 1 1   15   27   -3 o   2.3010   0.5150   2.0320   0.7006   2.5690   0.7551 -0.5370000 1.030000 
1 1 1   15   27    0 o   3.9090   0.3686   3.9990   0.4829   3.8180   0.5570 0.1814000 0.7372000 
1 1 1   15   27    3 o   4.2140   0.3423   4.2350   0.4746   4.1930   0.4933 0.4170000E-01 0.6845000 
1 1 1   15   27    6 o   2.7310   0.4950   3.2240   0.6357   2.2390   0.7590 0.9841000 0.9901000 
1 1 1   15   27    9 o   2.8080   0.5903   3.5450   0.8578   2.0720   0.8113 1.473000 1.181000 
1 1 1   15   28   -7 o   3.5820   0.3802   3.4920   0.5423   3.6710   0.5332 -0.1791000 0.7605000 
1 1 1   15   28   -4 f   3.1230   0.4724   2.6050   0.6634   3.6410   0.6727 -1.036000 0.9448000 
1 1 1   15   28   -1 o   2.5410   0.4893   2.0830   0.7017   3.0000   0.6821 -0.9170000 0.9786000 
1 1 1   15   28    2 o   5.5250   0.2725   5.5160   0.3952   5.5340   0.3752 -0.1841000E-01 0.5449000 
1 1 1   15   28    5 o   6.2520   0.3311   6.9150   0.4673   5.5890   0.4692 1.326000 0.6622000 
1 1 1   15   28    8 o   2.3460   0.5844   2.3470   0.9079   2.3440   0.7363 0.2285000E-02 1.169000 
1 1 1   15   29   -5 o   1.9200   0.4869   1.8830   0.6517   1.9580   0.7237 -0.7443000E-01 0.9739000 
1 1 1   15   29   -2 o   1.6830   0.4875   1.5810   0.6426   1.7850   0.7332 -0.2042000 0.9750000 
1 1 1   15   29    1 o   1.9940   0.5121   1.5970   0.7121   2.3920   0.7360 -0.7947000 1.024000 
1 1 1   15   29    4 o   1.7080   0.4876   1.6240   0.6708   1.7920   0.7077 -0.1673000 0.9751000 
1 1 1   15   29    7 o   1.1590   0.4080   1.1080   0.5692   1.2100   0.5847 -0.1019000 0.8161000 
1 1 1   15   30   -3 o   1.3220   0.4194   1.5020   0.6392   1.1410   0.5429 0.3612000 0.8387000 
1 1 1   15   30    0 o   1.8990   0.5040   1.8550   0.7492   1.9420   0.6744 -0.8647000E-01 1.008000 
1 1 1   15   30    3 o   5.3240   0.3082   5.3600   0.5041   5.2880   0.3548 0.7153000E-01 0.6164000 
1 1 1   16    1  -24 o   1.3070   0.4635   1.1570   0.5722   1.4570   0.7293 -0.3000000 0.9269000 
1 1 1   16    1  -21 o   7.5460   0.3176   6.9800   0.4544   8.1110   0.4437 -1.131000 0.6351000 
1 1 1   16    1  -18 o   5.0340   0.3074   4.2740   0.4302   5.7930   0.4392 -1.519000 0.6148000 
1 1 1   16    1  -15 o   5.2030   0.3320   5.2030   0.3320  ?   ?       ?      ? 
1 1 1   16    1  -12 o   5.6790   0.2639   5.3810   0.2454   5.9770   0.4672 -0.5956000 0.5278000 
1 1 1   16    1   -9 o   11.910   0.2159   13.970   0.2903   9.8440   0.3197 4.126000 0.4318000 
1 1 1   16    1   -6 o   8.1450   0.1532   8.5160   0.2096   7.7750   0.2235 0.7412000 0.3064000 
1 1 1   16    1   -3 o   25.200   0.2553   25.450   0.3360   24.950   0.3844 0.5050000 0.5105000 
1 1 1   16    1    0 o   12.960   0.2137   13.140   0.3028   12.780   0.3016 0.3536000 0.4274000 
1 1 1   16    1    3 o   6.7600   0.1504   6.8780   0.2691   6.6410   0.1344 0.2376000 0.3008000 
1 1 1   16    1    6 o   6.0290   0.2011   6.3750   0.3667   5.6830   0.1653 0.6920000 0.4022000 
1 1 1   16    1    9 o   16.630   0.2180   16.360   0.3590   16.900   0.2473 -0.5340000 0.4359000 
1 1 1   16    1   12 o   9.8150   0.1899   9.8430   0.3122   9.7860   0.2162 0.5759000E-01 0.3797000 
1 1 1   16    1   15 o   16.920   0.3319   16.590   0.5828   17.250   0.3178 -0.6550000 0.6638000 
1 1 1   16    1   18 o   2.0190   0.5468   2.1320   0.8229   1.9070   0.7201 0.2250000 1.094000 
1 1 1   16    1   21 o   2.3510   0.6418   1.9390   0.8958   2.7640   0.9193 -0.8253000 1.284000 
1 1 1   16    1   24 o   2.2770   0.6526   2.2930   0.9396   2.2610   0.9058 0.3202000E-01 1.305000 
1 1 1   16    2  -22 o   1.5860   0.5212   1.4630   0.6898   1.7090   0.7815 -0.2459000 1.042000 
1 1 1   16    2  -19 o   9.8980   0.2397   9.6120   0.2985   10.180   0.3751 -0.5718000 0.4794000 
1 1 1   16    2  -16 o   7.0510   0.3466   7.0510   0.3466  ?   ?       ?      ? 
1 1 1   16    2  -13 o   9.1450   0.2092   9.4300   0.3203   8.8590   0.2692 0.5712000 0.4184000 
1 1 1   16    2  -10 o   16.490   0.2089   16.100   0.2913   16.890   0.2995 -0.7918000 0.4178000 
1 1 1   16    2   -7 o   5.2660   0.2019   5.3010   0.2349   5.2310   0.3284 0.6921000E-01 0.4038000 
1 1 1   16    2   -4 o   10.390   0.1615   10.380   0.2140   10.400   0.2418 -0.2099000E-01 0.3229000 
1 1 1   16    2   -1 o   8.9310   0.1333   8.7890   0.1925   9.0740   0.1844 -0.2852000 0.2666000 
1 1 1   16    2    2 o   14.650   0.2664   14.800   0.4729   14.500   0.2457 0.3011000 0.5329000 
1 1 1   16    2    5 o   2.6130   0.3295   2.4090   0.6056   2.8170   0.2597 -0.4075000 0.6589000 
1 1 1   16    2    8 o   3.6780   0.2710   3.9580   0.4730   3.3980   0.2647 0.5599000 0.5421000 
1 1 1   16    2   11 o   7.8380   0.1963   7.6370   0.3172   8.0400   0.2314 -0.4029000 0.3926000 
1 1 1   16    2   14 o   17.990   0.2763   17.760   0.3959   18.210   0.3856 -0.4440000 0.5526000 
1 1 1   16    2   17 o   5.3730   0.3075   5.4030   0.5040   5.3430   0.3524 0.6014000E-01 0.6150000 
1 1 1   16    2   20 o   2.9780   0.5375   2.2130   0.8752   3.7430   0.6244 -1.530000 1.075000 
1 1 1   16    2   23 f   6.7260   0.3766   6.4780   0.6014   6.9740   0.4533 -0.4961000 0.7531000 
1 1 1   16    3  -23 o   1.2910   0.4479   1.1370   0.5610   1.4440   0.6984 -0.3069000 0.8958000 
1 1 1   16    3  -20 o   3.4430   0.5330   3.6990   0.6205   3.1880   0.8668 0.5113000 1.066000 
1 1 1   16    3  -14 f   16.360   0.3950   16.360   0.3950  ?   ?       ?      ? 
1 1 1   16    3  -11 o   6.9150   0.2448   7.2390   0.3537   6.5920   0.3384 0.6474000 0.4895000 
1 1 1   16    3   -8 o   16.450   0.2241   16.460   0.3463   16.450   0.2846 0.1678000E-01 0.4482000 
1 1 1   16    3   -5 o   14.390   0.2257   14.560   0.3365   14.230   0.3007 0.3258000 0.4513000 
1 1 1   16    3   -2 o   23.620   0.2599   23.930   0.3719   23.320   0.3631 0.6052000 0.5197000 
1 1 1   16    3    1 o   17.780   0.2340   17.740   0.3687   17.830   0.2884 -0.8744000E-01 0.4681000 
1 1 1   16    3    4 o   15.960   0.2074   15.760   0.2634   16.160   0.3204 -0.3945000 0.4148000 
1 1 1   16    3    7 o   6.0470   0.2888   6.4790   0.5238   5.6150   0.2433 0.8641000 0.5776000 
1 1 1   16    3   10 o   7.4810   0.2886   7.4680   0.5290   7.4930   0.2308 -0.2467000E-01 0.5771000 
1 1 1   16    3   13 o   13.950   0.3233  ?   ?    13.950   0.3233      ?      ? 
1 1 1   16    3   16 o   8.8030   0.2393   8.7390   0.3730   8.8670   0.2999 -0.1279000 0.4786000 
1 1 1   16    3   19 o   3.0860   0.5393   3.8120   0.7451   2.3610   0.7799 1.452000 1.079000 
1 1 1   16    3   22 o   2.6500   0.6212   3.1140   0.9398   2.1870   0.8124 0.9279000 1.242000 
1 1 1   16    4  -24 f   1.6130   0.5298   1.3660   0.6475   1.8610   0.8388 -0.4950000 1.060000 
1 1 1   16    4  -21 o   1.7510   0.5592   1.5610   0.6966   1.9410   0.8750 -0.3804000 1.118000 
1 1 1   16    4  -18 o   12.150   0.2525   12.070   0.3438   12.230   0.3699 -0.1670000 0.5050000 
1 1 1   16    4  -15 o   13.710   0.2341   13.790   0.3105   13.620   0.3504 0.1757000 0.4682000 
1 1 1   16    4  -12 o   11.830   0.1872   11.960   0.2710   11.700   0.2581 0.2560000 0.3743000 
1 1 1   16    4   -9 o   3.2170   0.2909   2.8890   0.4403   3.5450   0.3804 -0.6564000 0.5819000 
1 1 1   16    4   -6 o   21.860   0.2818   21.840   0.4421   21.870   0.3497 -0.3182000E-01 0.5637000 
1 1 1   16    4   -3 o   12.410   0.1790   12.420   0.2340   12.400   0.2710 0.1367000E-01 0.3580000 
1 1 1   16    4    0 o   9.8010   0.1809   9.8170   0.2257   9.7850   0.2828 0.3281000E-01 0.3619000 
1 1 1   16    4    3 o   9.9990   0.1521   10.130   0.1994   9.8690   0.2296 0.2613000 0.3041000 
1 1 1   16    4    6 o   7.8120   0.2423   7.7600   0.1917   7.8630   0.4451 -0.1025000 0.4846000 
1 1 1   16    4    9 o   10.950   0.1625   10.800   0.2267   11.090   0.2330 -0.2885000 0.3251000 
1 1 1   16    4   12 o   8.7280   0.2061   8.6620   0.3186   8.7930   0.2615 -0.1312000 0.4122000 
1 1 1   16    4   15 o   3.5170   0.6042   4.9800   0.7894   2.0530   0.9151 2.927000 1.208000 
1 1 1   16    4   18 o   3.9830   0.6230   4.4440   0.6259   3.5230   1.0770 0.9216000 1.246000 
1 1 1   16    4   21 f   6.0890   0.5012   7.1360   0.8132   5.0420   0.5861 2.095000 1.002000 
1 1 1   16    4   24 o   1.7090   0.5760   1.6020   0.7963   1.8170   0.8325 -0.2144000 1.152000 
1 1 1   16    5  -22 o   1.9710   0.6213   2.1570   0.9115   1.7850   0.8445 0.3717000 1.243000 
1 1 1   16    5  -19 o   2.6320   0.5888   2.2620   0.8479   3.0010   0.8172 -0.7387000 1.178000 
1 1 1   16    5  -16 o   3.9860   0.4544   4.7420   0.6199   3.2300   0.6647 1.512000 0.9089000 
1 1 1   16    5  -13 o   5.7380   0.3623   5.7380   0.3623  ?   ?       ?      ? 
1 1 1   16    5  -10 o   12.050   0.1853   12.130   0.2649   11.970   0.2591 0.1617000 0.3705000 
1 1 1   16    5   -7 o   14.030   0.1859   14.260   0.2695   13.810   0.2562 0.4489000 0.3719000 
1 1 1   16    5   -4 o   10.040   0.2098   10.010   0.2970   10.070   0.2965 -0.6251000E-01 0.4196000 
1 1 1   16    5   -1 o   12.070   0.1902   11.890   0.2234   12.240   0.3078 -0.3469000 0.3803000 
1 1 1   16    5    2 o   22.720   0.2510   22.610   0.3524   22.820   0.3576 -0.2155000 0.5020000 
1 1 1   16    5    5 f   7.9190   0.1397   7.8380   0.1948   8.0010   0.2004 -0.1631000 0.2795000 
1 1 1   16    5    8 f   4.8380   0.1742   4.9750   0.2348   4.7010   0.2575 0.2736000 0.3484000 
1 1 1   16    5   11 o   11.200   0.1748   11.270   0.2418   11.140   0.2524 0.1296000 0.3495000 
1 1 1   16    5   14 o   10.930   0.2166   10.740   0.2639   11.120   0.3435 -0.3816000 0.4332000 
1 1 1   16    5   17 o   10.890   0.2568   10.610   0.3751   11.170   0.3508 -0.5635000 0.5135000 
1 1 1   16    5   20 o   3.8630   0.5374   4.3100   0.7366   3.4170   0.7826 0.8932000 1.075000 
1 1 1   16    5   23 o   3.0880   0.6381   2.6200   0.9974   3.5560   0.7963 -0.9359000 1.276000 
1 1 1   16    6  -23 o   1.5220   0.5052   1.5010   0.7017   1.5430   0.7269 -0.4255000E-01 1.010000 
1 1 1   16    6  -20 o   3.5850   0.6267   4.0410   0.7443   3.1300   1.0080 0.9116000 1.253000 
1 1 1   16    6  -17 o   9.4630   0.2605   9.0910   0.3616   9.8350   0.3751 -0.7441000 0.5210000 
1 1 1   16    6  -14 o   3.9770   0.4279   3.5410   0.5938   4.4140   0.6162 -0.8729000 0.8558000 
1 1 1   16    6  -11 o   16.690   0.2449   16.840   0.3893   16.530   0.2972 0.3139000 0.4898000 
1 1 1   16    6   -8 o   28.190   0.3471   28.290   0.4426   28.090   0.5347 0.2036000 0.6941000 
1 1 1   16    6   -5 o   8.0150   0.1853   7.9070   0.3036   8.1240   0.2125 -0.2176000 0.3706000 
1 1 1   16    6   -2 o   9.8620   0.2053   10.020   0.2938   9.7000   0.2870 0.3239000 0.4107000 
1 1 1   16    6    1 o   20.290   0.2302   20.420   0.3267   20.170   0.3243 0.2477000 0.4603000 
1 1 1   16    6    4 o   10.640   0.1537   10.750   0.2152   10.530   0.2196 0.2266000 0.3075000 
1 1 1   16    6    7 o   11.290   0.1816   11.170   0.2737   11.420   0.2389 -0.2515000 0.3633000 
1 1 1   16    6   10 o   3.4060   0.2617   3.5970   0.3244   3.2150   0.4107 0.3816000 0.5234000 
1 1 1   16    6   13 o   15.750   0.2114   15.690   0.2927   15.810   0.3050 -0.1193000 0.4228000 
1 1 1   16    6   16 o   11.940   0.2816   11.940   0.2816  ?   ?       ?      ? 
1 1 1   16    6   19 o   3.2410   0.6396   2.7680   1.0380   3.7130   0.7484 -0.9447000 1.279000 
1 1 1   16    6   22 o   4.1490   0.5403   3.4940   0.8957   4.8040   0.6046 -1.310000 1.081000 
1 1 1   16    7  -21 o   2.3720   0.6223   2.3880   0.8875   2.3560   0.8727 0.3213000E-01 1.245000 
1 1 1   16    7  -18 o   5.3720   0.3843   4.8770   0.5873   5.8660   0.4958 -0.9893000 0.7686000 
1 1 1   16    7  -15 o   4.7120   0.3338   4.4610   0.5226   4.9620   0.4155 -0.5009000 0.6676000 
1 1 1   16    7  -12 o   11.570   0.2133   11.720   0.2889   11.420   0.3138 0.2938000 0.4265000 
1 1 1   16    7   -9 o   5.8610   0.2090   5.9380   0.2912   5.7830   0.3000 0.1548000 0.4181000 
1 1 1   16    7   -6 f   5.4160   0.2511   5.3280   0.3695   5.5040   0.3400 -0.1761000 0.5021000 
1 1 1   16    7   -3 o   12.020   0.2188   12.090   0.3104   11.950   0.3083 0.1380000 0.4375000 
1 1 1   16    7    0 o   8.2290   0.1877   7.9230   0.2420   8.5340   0.2869 -0.6106000 0.3753000 
1 1 1   16    7    3 o   15.120   0.1858   15.050   0.2600   15.200   0.2656 -0.1559000 0.3717000 
1 1 1   16    7    6 o   5.4280   0.2315   5.7610   0.3553   5.0950   0.2968 0.6657000 0.4629000 
1 1 1   16    7    9 o   4.5400   0.2013   4.2410   0.2797   4.8390   0.2896 -0.5983000 0.4026000 
1 1 1   16    7   12 o   9.5140   0.2249   9.5890   0.2503   9.4400   0.3737 0.1496000 0.4498000 
1 1 1   16    7   15 o   9.4000   0.2406   8.8220   0.3143   9.9770   0.3643 -1.154000 0.4812000 
1 1 1   16    7   18 o   8.1140   0.3358   8.1140   0.3358  ?   ?       ?      ? 
1 1 1   16    7   21 o   1.9860   0.6201   2.0280   0.9412   1.9450   0.8076 0.8266000E-01 1.240000 
1 1 1   16    8  -22 o   1.6590   0.5668   1.5200   0.7335   1.7980   0.8643 -0.2775000 1.134000 
1 1 1   16    8  -19 o   2.0790   0.5951   2.2090   0.8478   1.9490   0.8354 0.2608000 1.190000 
1 1 1   16    8  -16 f   10.490   0.2787   10.330   0.4134   10.650   0.3739 -0.3119000 0.5573000 
1 1 1   16    8  -13 o   6.5680   0.2358   6.1060   0.3650   7.0290   0.2985 -0.9238000 0.4715000 
1 1 1   16    8  -10 o   6.5120   0.2462   6.5680   0.4128   6.4550   0.2682 0.1122000 0.4923000 
1 1 1   16    8   -7 o   19.540   0.2315   19.620   0.3323   19.460   0.3223 0.1567000 0.4629000 
1 1 1   16    8   -4 o   4.7520   0.1886   4.8190   0.2676   4.6860   0.2658 0.1329000 0.3772000 
1 1 1   16    8   -1 o   14.280   0.1820   14.320   0.2565   14.230   0.2582 0.8979000E-01 0.3640000 
1 1 1   16    8    2 o   15.600   0.1902   15.730   0.2682   15.460   0.2697 0.2711000 0.3804000 
1 1 1   16    8    5 o   20.680   0.2699   20.830   0.4245   20.520   0.3334 0.3028000 0.5398000 
1 1 1   16    8    8 o   4.2060   0.2186   4.4740   0.2593   3.9380   0.3519 0.5362000 0.4371000 
1 1 1   16    8   11 o   12.020   0.1990   12.210   0.2543   11.830   0.3062 0.3754000 0.3980000 
1 1 1   16    8   14 o   5.5380   0.2890   5.1100   0.3716   5.9660   0.4427 -0.8552000 0.5780000 
1 1 1   16    8   17 o   9.6950   0.2483   10.230   0.3010   9.1640   0.3949 1.062000 0.4965000 
1 1 1   16    8   20 f   4.8370   0.4307   5.4430   0.4819   4.2310   0.7140 1.212000 0.8614000 
1 1 1   16    8   23 o   1.7660   0.5719   2.0900   0.9142   1.4420   0.6875 0.6480000 1.144000 
1 1 1   16    9  -23 o   1.1430   0.4185   1.1420   0.5903   1.1430   0.5935 -0.5184000E-03 0.8370000 
1 1 1   16    9  -20 o   2.2070   0.5668   1.6920   0.7666   2.7220   0.8352 -1.029000 1.134000 
1 1 1   16    9  -17 o   3.9510   0.4556   4.2480   0.6434   3.6550   0.6453 0.5931000 0.9113000 
1 1 1   16    9  -14 o   11.700   0.2376   11.420   0.3231   11.980   0.3485 -0.5631000 0.4753000 
1 1 1   16    9  -11 o   4.9910   0.2519   5.0140   0.3765   4.9690   0.3347 0.4475000E-01 0.5038000 
1 1 1   16    9   -8 o   11.180   0.2177   11.190   0.3181   11.170   0.2972 0.1934000E-01 0.4354000 
1 1 1   16    9   -5 o   11.750   0.2014   12.080   0.2501   11.430   0.3158 0.6505000 0.4029000 
1 1 1   16    9   -2 o   10.640   0.1885   10.470   0.2982   10.810   0.2306 -0.3402000 0.3770000 
1 1 1   16    9    1 o   6.8490   0.1483   6.8880   0.2052   6.8090   0.2141 0.7906000E-01 0.2965000 
1 1 1   16    9    4 o   16.050   0.2265   16.210   0.3575   15.880   0.2781 0.3332000 0.4529000 
1 1 1   16    9    7 f   7.1310   0.1801   7.1090   0.2661   7.1530   0.2426 -0.4326000E-01 0.3601000 
1 1 1   16    9   10 o   13.490   0.2072   13.250   0.2624   13.730   0.3206 -0.4739000 0.4143000 
1 1 1   16    9   13 o   7.5190   0.2096   7.4040   0.2797   7.6330   0.3122 -0.2289000 0.4192000 
1 1 1   16    9   16 o   15.390   0.2818   15.620   0.3861   15.160   0.4105 0.4598000 0.5635000 
1 1 1   16    9   19 o   4.0220   0.4672   3.9650   0.6019   4.0800   0.7148 -0.1148000 0.9345000 
1 1 1   16    9   22 o   1.5410   0.5080   1.6190   0.7402   1.4630   0.6958 0.1561000 1.016000 
1 1 1   16   10  -21 o   1.4630   0.4869   1.4810   0.6949   1.4450   0.6822 0.3657000E-01 0.9738000 
1 1 1   16   10  -18 o   2.6830   0.5398   3.7130   0.7705   1.6520   0.7562 2.062000 1.080000 
1 1 1   16   10  -15 o   6.9030   0.2750   6.3700   0.4376   7.4350   0.3334 -1.065000 0.5501000 
1 1 1   16   10  -12 o   11.180   0.2050   10.960   0.3012   11.390   0.2782 -0.4297000 0.4100000 
1 1 1   16   10   -9 o   15.800   0.3166   14.880   0.4955   16.720   0.3943 -1.838000 0.6332000 
1 1 1   16   10   -6 o   29.370   0.3232   29.300   0.4577   29.430   0.4564 -0.1257000 0.6464000 
1 1 1   16   10   -3 o   8.4670   0.1623   8.3400   0.2280   8.5950   0.2311 -0.2546000 0.3246000 
1 1 1   16   10    0 o   6.6230   0.1543   6.6110   0.2127   6.6350   0.2236 -0.2407000E-01 0.3086000 
1 1 1   16   10    3 f   15.420   0.2190   15.310   0.3415   15.530   0.2744 -0.2179000 0.4381000 
1 1 1   16   10    6 o   10.140   0.1844   10.220   0.2323   10.060   0.2866 0.1604000 0.3689000 
1 1 1   16   10    9 o   7.0080   0.1998   6.8210   0.2419   7.1960   0.3181 -0.3753000 0.3996000 
1 1 1   16   10   12 o   5.7840   0.3428   5.7840   0.3428  ?   ?       ?      ? 
1 1 1   16   10   15 o   4.9580   0.3081   4.7620   0.4161   5.1530   0.4545 -0.3909000 0.6162000 
1 1 1   16   10   18 o   6.0660   0.3832   5.9210   0.5400   6.2120   0.5440 -0.2913000 0.7665000 
1 1 1   16   10   21 o   1.5420   0.5119   1.3720   0.6685   1.7130   0.7754 -0.3414000 1.024000 
1 1 1   16   11  -22 o   1.2720   0.4500   1.1480   0.5704   1.3950   0.6961 -0.2462000 0.8999000 
1 1 1   16   11  -19 o   1.5730   0.5063   1.4850   0.6988   1.6620   0.7327 -0.1767000 1.013000 
1 1 1   16   11  -16 o   8.0870   0.3103   7.8020   0.5171   8.3720   0.3430 -0.5701000 0.6206000 
1 1 1   16   11  -13 o   18.130   0.2415   17.920   0.3463   18.350   0.3366 -0.4272000 0.4829000 
1 1 1   16   11  -10 o   17.070   0.2780   17.020   0.4016   17.130   0.3846 -0.1101000 0.5560000 
1 1 1   16   11   -7 o   5.7410   0.2339   5.7790   0.3641   5.7020   0.2936 0.7702000E-01 0.4677000 
1 1 1   16   11   -4 o   13.080   0.2377   12.820   0.3313   13.350   0.3409 -0.5272000 0.4754000 
1 1 1   16   11   -1 o   4.4630   0.2655   4.4840   0.3768   4.4420   0.3742 0.4213000E-01 0.5310000 
1 1 1   16   11    2 o   6.7480   0.1815   6.0950   0.2853   7.4010   0.2243 -1.306000 0.3629000 
1 1 1   16   11    5 o   13.350   0.1791   13.360   0.2496   13.340   0.2568 0.2081000E-01 0.3581000 
1 1 1   16   11    8 o   11.570   0.1900   11.870   0.2463   11.270   0.2893 0.6006000 0.3800000 
1 1 1   16   11   11 o   7.0660   0.3068   7.0660   0.3068  ?   ?       ?      ? 
1 1 1   16   11   14 o   2.7390   0.5483   2.4660   0.6804   3.0120   0.8598 -0.5465000 1.097000 
1 1 1   16   11   17 o   2.6450   0.6404   2.8680   0.8006   2.4230   0.9996 0.4453000 1.281000 
1 1 1   16   11   20 o   1.7630   0.5527   1.2000   0.5853   2.3260   0.9377 -1.126000 1.105000 
1 1 1   16   12  -20 o   1.7390   0.5407   1.6030   0.7272   1.8760   0.8003 -0.2726000 1.081000 
1 1 1   16   12  -17 o   5.5490   0.3912   5.5620   0.5533   5.5370   0.5530 0.2506000E-01 0.7823000 
1 1 1   16   12  -14 o   2.2680   0.5348   2.8510   0.8021   1.6850   0.7075 1.167000 1.070000 
1 1 1   16   12  -11 o   14.280   0.2117   14.180   0.3078   14.370   0.2908 -0.1929000 0.4235000 
1 1 1   16   12   -8 o   15.470   0.3125   15.200   0.2969   15.740   0.5499 -0.5353000 0.6250000 
1 1 1   16   12   -5 o   16.350   0.2937  ?   ?    16.350   0.2937      ?      ? 
1 1 1   16   12   -2 o   9.8080   0.2174   9.8960   0.3095   9.7190   0.3054 0.1771000 0.4348000 
1 1 1   16   12    1 o   5.9660   0.1640   6.0330   0.2221   5.9000   0.2415 0.1332000 0.3281000 
1 1 1   16   12    4 o   13.610   0.1846   13.800   0.2600   13.420   0.2622 0.3816000 0.3692000 
1 1 1   16   12    7 o   4.8190   0.2550   5.0390   0.3552   4.5990   0.3659 0.4398000 0.5099000 
1 1 1   16   12   10 o   14.470   0.3197   14.470   0.3197  ?   ?       ?      ? 
1 1 1   16   12   13 o   7.2570   0.2484   7.4220   0.2976   7.0920   0.3979 0.3298000 0.4968000 
1 1 1   16   12   16 f   15.160   0.2588   15.480   0.3828   14.850   0.3484 0.6300000 0.5177000 
1 1 1   16   12   19 f   1.8800   0.5564   1.8730   0.7585   1.8880   0.8143 -0.1461000E-01 1.113000 
1 1 1   16   13  -21 o   1.6440   0.5342   1.4870   0.7153   1.8020   0.7936 -0.3141000 1.068000 
1 1 1   16   13  -18 o   2.1350   0.5521   1.6760   0.7562   2.5930   0.8045 -0.9175000 1.104000 
1 1 1   16   13  -15 o   4.4040   0.4942   4.4930   0.8337   4.3150   0.5308 0.1781000 0.9883000 
1 1 1   16   13  -12 o   8.6500   0.2261   8.6870   0.3370   8.6130   0.3015 0.7393000E-01 0.4522000 
1 1 1   16   13   -9 o   10.830   0.2429   9.8610   0.3941   11.800   0.2842 -1.943000 0.4859000 
1 1 1   16   13   -6 o   4.7490   0.3072   3.9950   0.5024   5.5030   0.3537 -1.508000 0.6144000 
1 1 1   16   13   -3 o   10.460   0.1891   10.670   0.2872   10.250   0.2462 0.4201000 0.3783000 
1 1 1   16   13    0 f   12.710   0.1790   12.650   0.2503   12.770   0.2559 -0.1144000 0.3580000 
1 1 1   16   13    3 o   23.600   0.3252   23.760   0.4530   23.430   0.4667 0.3255000 0.6504000 
1 1 1   16   13    6 o   20.380   0.3363   20.350   0.3377   20.420   0.5817 -0.7349000E-01 0.6726000 
1 1 1   16   13    9 o   7.5150   0.2260   6.8760   0.2897   8.1530   0.3470 -1.277000 0.4520000 
1 1 1   16   13   12 f   5.5040   0.3315   6.0010   0.3525   5.0060   0.5615 0.9950000 0.6630000 
1 1 1   16   13   15 f   8.2530   0.3296   8.3150   0.4054   8.1910   0.5199 0.1233000 0.6593000 
1 1 1   16   13   18 f   1.8810   0.5473   2.0480   0.7810   1.7140   0.7668 0.3344000 1.095000 
1 1 1   16   13   21 o   1.1760   0.4133   1.0900   0.5466   1.2620   0.6199 -0.1718000 0.8265000 
1 1 1   16   14  -19 o   3.4200   0.5421   2.8120   0.8469   4.0280   0.6771 -1.216000 1.084000 
1 1 1   16   14  -16 o   5.2040   0.5448   4.6030   0.6955   5.8060   0.8387 -1.203000 1.090000 
1 1 1   16   14  -13 o   8.8960   0.2497   8.7110   0.3755   9.0820   0.3294 -0.3710000 0.4995000 
1 1 1   16   14  -10 o   7.7120   0.2721   7.5070   0.4587   7.9170   0.2929 -0.4099000 0.5442000 
1 1 1   16   14   -7 o   23.720   0.3124   23.550   0.3899   23.880   0.4882 -0.3304000 0.6248000 
1 1 1   16   14   -4 f   15.240   0.2209   15.670   0.2901   14.820   0.3332 0.8420000 0.4418000 
1 1 1   16   14   -1 o   13.090   0.3348   13.090   0.3348  ?   ?       ?      ? 
1 1 1   16   14    2 o   6.1170   0.1823   6.1400   0.2365   6.0940   0.2774 0.4532000E-01 0.3646000 
1 1 1   16   14    5 o   14.790   0.1979   15.080   0.2800   14.510   0.2796 0.5683000 0.3957000 
1 1 1   16   14    8 o   17.890   0.2253   18.010   0.3151   17.780   0.3222 0.2276000 0.4507000 
1 1 1   16   14   11 o   4.8750   0.2859   4.5960   0.3835   5.1530   0.4243 -0.5573000 0.5719000 
1 1 1   16   14   14 o   11.310   0.2945   11.920   0.3694   10.700   0.4587 1.219000 0.5889000 
1 1 1   16   14   17 o   3.3140   0.5970   3.4140   0.8548   3.2140   0.8337 0.2001000 1.194000 
1 1 1   16   14   20 o   1.5120   0.5089   1.4300   0.6724   1.5930   0.7641 -0.1633000 1.018000 
1 1 1   16   15  -20 f   1.5780   0.5203   1.5460   0.7100   1.6090   0.7607 -0.6259000E-01 1.041000 
1 1 1   16   15  -17 o   1.9750   0.5685   2.2130   0.8683   1.7380   0.7339 0.4750000 1.137000 
1 1 1   16   15  -14 o   3.7510   0.6208   4.0060   0.8794   3.4960   0.8766 0.5100000 1.242000 
1 1 1   16   15  -11 o   12.740   0.2214   12.550   0.3294   12.920   0.2960 -0.3768000 0.4428000 
1 1 1   16   15   -8 o   6.0040   0.3215   5.8530   0.4805   6.1550   0.4274 -0.3019000 0.6431000 
1 1 1   16   15   -5 f   10.360   0.2499   10.540   0.3556   10.170   0.3511 0.3665000 0.4997000 
1 1 1   16   15   -2 o   11.150   0.2347   11.550   0.3268   10.750   0.3369 0.7933000 0.4693000 
1 1 1   16   15    1 o   5.8320   0.2471   6.7960   0.2614   4.8690   0.4193 1.927000 0.4941000 
1 1 1   16   15    4 o   12.310   0.1847   12.290   0.2551   12.320   0.2671 -0.3565000E-01 0.3693000 
1 1 1   16   15    7 f   5.6320   0.3366  ?   ?    5.6320   0.3366      ?      ? 
1 1 1   16   15   10 o   6.6720   0.2666   6.2870   0.3138   7.0570   0.4312 -0.7702000 0.5333000 
1 1 1   16   15   13 o   8.4350   0.2944   8.4460   0.3853   8.4240   0.4454 0.2244000E-01 0.5889000 
1 1 1   16   15   16 o   4.9850   0.4480   4.7980   0.5031   5.1720   0.7414 -0.3743000 0.8959000 
1 1 1   16   15   19 o   1.7430   0.5429   1.7830   0.7627   1.7030   0.7728 0.7992000E-01 1.086000 
1 1 1   16   16  -18 o   1.5940   0.4996   1.3720   0.6553   1.8160   0.7543 -0.4440000 0.9992000 
1 1 1   16   16  -15 o   4.3560   0.4778   4.2610   0.7409   4.4500   0.6036 -0.1891000 0.9556000 
1 1 1   16   16  -12 o   9.3210   0.2498   9.0220   0.3903   9.6210   0.3119 -0.5995000 0.4996000 
1 1 1   16   16   -9 o   11.630   0.2435   11.360   0.3938   11.890   0.2865 -0.5248000 0.4870000 
1 1 1   16   16   -6 o   3.8170   0.4547   3.4480   0.6968   4.1860   0.5844 -0.7374000 0.9094000 
1 1 1   16   16   -3 o   5.0830   0.2455   5.0630   0.3357   5.1030   0.3584 -0.4068000E-01 0.4911000 
1 1 1   16   16    0 o   7.8300   0.1805   7.6300   0.2481   8.0290   0.2623 -0.3994000 0.3610000 
1 1 1   16   16    3 o   14.700   0.2003   14.690   0.2788   14.700   0.2878 -0.1171000E-01 0.4007000 
1 1 1   16   16    6 o   18.120   0.2598   17.960   0.3164   18.270   0.4123 -0.3124000 0.5197000 
1 1 1   16   16    9 o   1.7640   0.5021   1.6740   0.7276   1.8540   0.6922 -0.1798000 1.004000 
1 1 1   16   16   12 o   13.740   0.2233   13.720   0.3024   13.750   0.3285 -0.2722000E-01 0.4465000 
1 1 1   16   16   15 o   4.7680   0.3830   4.6390   0.5031   4.8970   0.5776 -0.2584000 0.7660000 
1 1 1   16   16   18 o   1.5000   0.5003   1.3770   0.6547   1.6220   0.7566 -0.2441000 1.001000 
1 1 1   16   17  -19 f   1.6820   0.5196   1.4340   0.6738   1.9300   0.7911 -0.4959000 1.039000 
1 1 1   16   17  -16 o   3.3160   0.5005   5.0150   0.6531   1.6170   0.7586 3.398000 1.001000 
1 1 1   16   17  -13 o   8.1810   0.3540   7.6140   0.4449   8.7480   0.5507 -1.134000 0.7080000 
1 1 1   16   17  -10 o   9.9570   0.2973   9.5120   0.4419   10.400   0.3979 -0.8905000 0.5946000 
1 1 1   16   17   -7 f   5.8350   0.2672   5.9990   0.3811   5.6710   0.3745 0.3287000 0.5344000 
1 1 1   16   17   -4 o   16.790   0.2224   16.830   0.3155   16.750   0.3136 0.7869000E-01 0.4449000 
1 1 1   16   17   -1 o   12.120   0.1910   12.060   0.2673   12.180   0.2729 -0.1175000 0.3820000 
1 1 1   16   17    2 o   12.260   0.1907   12.320   0.2635   12.190   0.2757 0.1232000 0.3814000 
1 1 1   16   17    5 o   8.7560   0.1935   8.7790   0.2720   8.7320   0.2753 0.4685000E-01 0.3870000 
1 1 1   16   17    8 o   8.5600   0.2413   8.7220   0.3668   8.3980   0.3138 0.3239000 0.4827000 
1 1 1   16   17   11 o   7.6490   0.2361   8.0850   0.3044   7.2140   0.3611 0.8707000 0.4723000 
1 1 1   16   17   14 o   9.9810   0.4403  ?   ?    9.9810   0.4403      ?      ? 
1 1 1   16   17   17 o   1.6290   0.5159   1.6070   0.7072   1.6500   0.7515 -0.4281000E-01 1.032000 
1 1 1   16   18  -17 o   1.7990   0.5514   1.9780   0.8334   1.6190   0.7222 0.3589000 1.103000 
1 1 1   16   18  -14 o   2.9950   0.6043   2.8140   0.9177   3.1760   0.7864 -0.3619000 1.209000 
1 1 1   16   18  -11 o   11.740   0.2368   11.680   0.3566   11.790   0.3118 -0.1069000 0.4737000 
1 1 1   16   18   -8 o   6.1370   0.3114   6.1190   0.4141   6.1550   0.4651 -0.3654000E-01 0.6227000 
1 1 1   16   18   -5 o   6.5120   0.2674   6.1210   0.4269   6.9020   0.3223 -0.7805000 0.5349000 
1 1 1   16   18   -2 o   14.750   0.2076   14.680   0.2911   14.820   0.2962 -0.1388000 0.4153000 
1 1 1   16   18    1 o   5.7240   0.2114   5.3940   0.2902   6.0540   0.3076 -0.6601000 0.4229000 
1 1 1   16   18    4 o   8.2860   0.1973   8.2210   0.2733   8.3510   0.2845 -0.1301000 0.3945000 
1 1 1   16   18    7 f   12.840   0.2371   12.670   0.3675   13.010   0.2997 -0.3494000 0.4742000 
1 1 1   16   18   10 o   4.4890   0.4213   5.5430   0.5306   3.4350   0.6545 2.108000 0.8426000 
1 1 1   16   18   13 o   6.2810   0.3162   6.9900   0.3532   5.5720   0.5246 1.417000 0.6325000 
1 1 1   16   18   16 o   1.8040   0.5444   1.8260   0.7580   1.7820   0.7817 0.4418000E-01 1.089000 
1 1 1   16   19  -15 o   2.6410   0.6214   2.3970   0.9691   2.8860   0.7782 -0.4889000 1.243000 
1 1 1   16   19  -12 o   1.7520   0.5424   1.5630   0.7225   1.9410   0.8093 -0.3778000 1.085000 
1 1 1   16   19   -9 o   6.2270   0.3796   5.9020   0.6488   6.5520   0.3945 -0.6501000 0.7593000 
1 1 1   16   19   -6 o   3.7570   0.4100   3.3590   0.6204   4.1550   0.5362 -0.7960000 0.8200000 
1 1 1   16   19   -3 o   10.400   0.2262   10.160   0.3482   10.640   0.2888 -0.4857000 0.4524000 
1 1 1   16   19    0 o   4.5840   0.3528   5.1480   0.4200   4.0200   0.5670 1.128000 0.7056000 
1 1 1   16   19    3 o   5.9030   0.2701   5.8040   0.3056   6.0020   0.4453 -0.1983000 0.5401000 
1 1 1   16   19    6 o   16.310   0.2826   16.140   0.3861   16.470   0.4128 -0.3251000 0.5652000 
1 1 1   16   19    9 o   7.3850   0.2482   7.4220   0.3365   7.3480   0.3650 0.7376000E-01 0.4964000 
1 1 1   16   19   12 f   1.9120   0.5416   2.0470   0.7542   1.7770   0.7774 0.2692000 1.083000 
1 1 1   16   19   15 o   3.2360   0.6265   3.7820   0.8781   2.6900   0.8939 1.092000 1.253000 
1 1 1   16   20  -16 o   1.2900   0.4435   1.4460   0.6799   1.1340   0.5698 0.3122000 0.8871000 
1 1 1   16   20  -13 o   6.3750   0.3764   6.5440   0.6208   6.2060   0.4259 0.3382000 0.7528000 
1 1 1   16   20  -10 o   12.730   0.2560   12.250   0.3446   13.210   0.3786 -0.9665000 0.5119000 
1 1 1   16   20   -7 o   20.260   0.2578   20.590   0.3718   19.920   0.3571 0.6686000 0.5155000 
1 1 1   16   20   -4 o   9.3690   0.2500   9.3480   0.3010   9.3900   0.3992 -0.4186000E-01 0.4999000 
1 1 1   16   20   -1 o   2.8400   0.5241   2.8290   0.7200   2.8520   0.7617 -0.2368000E-01 1.048000 
1 1 1   16   20    2 o   15.120   0.2450   15.750   0.3040   14.490   0.3843 1.252000 0.4900000 
1 1 1   16   20    5 o   11.720   0.2060   11.570   0.2838   11.870   0.2987 -0.2995000 0.4120000 
1 1 1   16   20    8 o   6.0930   0.2757   6.1850   0.3713   6.0020   0.4077 0.1830000 0.5514000 
1 1 1   16   20   11 o   5.2150   0.3322   5.0250   0.4663   5.4050   0.4732 -0.3794000 0.6643000 
1 1 1   16   20   14 o   3.1400   0.6003   4.2470   0.8097   2.0330   0.8864 2.214000 1.201000 
1 1 1   16   20   17 o   1.2440   0.4319   1.1200   0.5608   1.3690   0.6570 -0.2495000 0.8638000 
1 1 1   16   21  -14 o   1.8280   0.5401   1.9330   0.7989   1.7240   0.7271 0.2097000 1.080000 
1 1 1   16   21  -11 o   6.4520   0.3317   6.6160   0.4498   6.2890   0.4876 0.3270000 0.6634000 
1 1 1   16   21   -8 o   9.0010   0.2996   9.5890   0.3989   8.4120   0.4471 1.176000 0.5992000 
1 1 1   16   21   -5 o   10.580   0.2663   10.360   0.4273   10.810   0.3181 -0.4511000 0.5327000 
1 1 1   16   21   -2 o   4.3390   0.3201   4.2420   0.4265   4.4360   0.4775 -0.1945000 0.6402000 
1 1 1   16   21    1 o   4.7830   0.2796   4.7490   0.3741   4.8170   0.4156 -0.6850000E-01 0.5592000 
1 1 1   16   21    4 o   7.3950   0.2322   7.4400   0.3202   7.3490   0.3364 0.9104000E-01 0.4644000 
1 1 1   16   21    7 o   5.5110   0.2970   5.6690   0.3895   5.3530   0.4483 0.3167000 0.5939000 
1 1 1   16   21   10 o   5.3690   0.3192   5.2160   0.4410   5.5230   0.4616 -0.3075000 0.6384000 
1 1 1   16   21   13 o   4.3380   0.4376   4.6880   0.5228   3.9870   0.7018 0.7009000 0.8751000 
1 1 1   16   21   16 o   3.6890   0.5507   4.3590   0.6818   3.0200   0.8650 1.339000 1.101000 
1 1 1   16   22  -15 o   1.5130   0.4852   1.5790   0.7036   1.4460   0.6682 0.1329000 0.9703000 
1 1 1   16   22  -12 o   3.7890   0.4848   3.4150   0.7823   4.1630   0.5729 -0.7474000 0.9696000 
1 1 1   16   22   -9 o   5.3350   0.3961   5.2690   0.5341   5.4020   0.5851 -0.1323000 0.7922000 
1 1 1   16   22   -6 f   8.0710   0.2628   7.9160   0.3893   8.2270   0.3532 -0.3103000 0.5256000 
1 1 1   16   22   -3 o   9.3090   0.2275   9.4830   0.3064   9.1350   0.3363 0.3479000 0.4550000 
1 1 1   16   22    0 f   4.8320   0.3520   4.7950   0.4134   4.8690   0.5698 -0.7403000E-01 0.7040000 
1 1 1   16   22    3 o   6.1050   0.2709   5.9630   0.3750   6.2460   0.3912 -0.2835000 0.5419000 
1 1 1   16   22    6 o   6.8300   0.3826   6.6210   0.5698   7.0380   0.5109 -0.4179000 0.7653000 
1 1 1   16   22    9 o   5.9250   0.3022   5.8190   0.4069   6.0320   0.4469 -0.2130000 0.6044000 
1 1 1   16   22   12 o   3.1690   0.5397   3.3240   0.7442   3.0140   0.7818 0.3099000 1.079000 
1 1 1   16   22   15 o   4.9000   0.4844   6.3520   0.5069   3.4490   0.8257 2.903000 0.9689000 
1 1 1   16   23  -13 o   1.3760   0.4588   1.5420   0.7122   1.2100   0.5786 0.3323000 0.9176000 
1 1 1   16   23  -10 o   1.9920   0.5781   2.1440   0.8789   1.8390   0.7512 0.3051000 1.156000 
1 1 1   16   23   -7 o   11.110   0.2314   10.890   0.3354   11.330   0.3188 -0.4422000 0.4627000 
1 1 1   16   23   -4 o   4.2210   0.4306   3.1830   0.6683   5.2590   0.5432 -2.076000 0.8612000 
1 1 1   16   23   -1 o   6.4770   0.2625   6.1670   0.3781   6.7860   0.3643 -0.6192000 0.5250000 
1 1 1   16   23    2 o   4.3230   0.4238   5.0550   0.4223   3.5910   0.7349 1.464000 0.8476000 
1 1 1   16   23    5 o   3.7190   0.5463   3.7190   0.5463  ?   ?       ?      ? 
1 1 1   16   23    8 o   1.6320   0.5135   1.4210   0.6785   1.8430   0.7710 -0.4217000 1.027000 
1 1 1   16   23   11 o   3.2760   0.5140   3.7180   0.6673   2.8340   0.7820 0.8847000 1.028000 
1 1 1   16   23   14 o   1.7410   0.5595   1.8530   0.8289   1.6300   0.7517 0.2226000 1.119000 
1 1 1   16   24  -11 o   1.7390   0.5178   1.9790   0.7935   1.4980   0.6654 0.4807000 1.036000 
1 1 1   16   24   -8 o   6.5930   0.2851   6.6490   0.4065   6.5380   0.3998 0.1111000 0.5701000 
1 1 1   16   24   -5 o   4.7700   0.5072   4.6200   0.6972   4.9200   0.7368 -0.2998000 1.014000 
1 1 1   16   24   -2 o   7.7530   0.2670   7.9930   0.3167   7.5130   0.4300 0.4802000 0.5340000 
1 1 1   16   24    1 o   6.0250   0.2759   6.0840   0.3442   5.9650   0.4312 0.1184000 0.5517000 
1 1 1   16   24    4 o   4.1080   0.3738   3.7150   0.5534   4.5010   0.5026 -0.7855000 0.7475000 
1 1 1   16   24    7 o   2.8670   0.5151   3.2640   0.6640   2.4700   0.7877 0.7946000 1.030000 
1 1 1   16   24   10 o   1.6850   0.5102   1.7850   0.7426   1.5850   0.6998 0.1996000 1.020000 
1 1 1   16   24   13 o   1.6600   0.5209   2.0160   0.8219   1.3030   0.6402 0.7136000 1.042000 
1 1 1   16   25  -12 o   1.2660   0.4251   1.2080   0.5878   1.3240   0.6144 -0.1162000 0.8503000 
1 1 1   16   25   -9 o   3.4510   0.5719   4.1080   0.6867   2.7940   0.9148 1.314000 1.144000 
1 1 1   16   25   -6 o   7.3910   0.2543   7.5560   0.3452   7.2270   0.3736 0.3283000 0.5086000 
1 1 1   16   25   -3 f   5.2900   0.3109   4.9150   0.4309   5.6650   0.4482 -0.7507000 0.6218000 
1 1 1   16   25    0 o   9.3770   0.2261   9.2220   0.3071   9.5320   0.3318 -0.3097000 0.4521000 
1 1 1   16   25    3 o   4.4590   0.3296   4.4420   0.4652   4.4760   0.4670 -0.3409000E-01 0.6592000 
1 1 1   16   25    6 o   3.3540   0.5901   3.2730   0.7034   3.4350   0.9478 -0.1626000 1.180000 
1 1 1   16   25    9 o   1.9610   0.5582   2.0930   0.7928   1.8280   0.7859 0.2651000 1.116000 
1 1 1   16   25   12 o   1.4670   0.4788   1.5750   0.7187   1.3580   0.6328 0.2174000 0.9576000 
1 1 1   16   26  -10 o   1.9940   0.5416   1.8260   0.7862   2.1610   0.7452 -0.3354000 1.083000 
1 1 1   16   26   -7 o   2.3880   0.4802   1.4540   0.6483   3.3230   0.7086 -1.869000 0.9604000 
1 1 1   16   26   -4 o   1.5280   0.4567   1.8320   0.7050   1.2230   0.5807 0.6089000 0.9134000 
1 1 1   16   26   -1 o   2.1050   0.5204   2.0560   0.7075   2.1540   0.7635 -0.9847000E-01 1.041000 
1 1 1   16   26    2 o   5.4350   0.2848   5.6180   0.3916   5.2520   0.4136 0.3660000 0.5696000 
1 1 1   16   26    5 o   6.5030   0.3886   6.5030   0.3886  ?   ?       ?      ? 
1 1 1   16   26    8 o   3.6730   0.4564   3.8180   0.6284   3.5290   0.6621 0.2898000 0.9128000 
1 1 1   16   26   11 o   1.3030   0.4672   1.2570   0.6454   1.3490   0.6757 -0.9179000E-01 0.9344000 
1 1 1   16   27   -8 o   1.5400   0.4667   1.5840   0.6665   1.4950   0.6533 0.8883000E-01 0.9333000 
1 1 1   16   27   -5 o   3.3900   0.4409   2.6630   0.6555   4.1170   0.5900 -1.454000 0.8819000 
1 1 1   16   27   -2 o   8.6970   0.2445   8.7840   0.3050   8.6110   0.3822 0.1728000 0.4890000 
1 1 1   16   27    1 o   4.4210   0.3833   4.5960   0.5256   4.2460   0.5580 0.3503000 0.7666000 
1 1 1   16   27    4 o   1.9140   0.4800   1.4720   0.6444   2.3560   0.7116 -0.8839000 0.9600000 
1 1 1   16   27    7 o   5.1670   0.3063   5.3700   0.4403   4.9640   0.4258 0.4055000 0.6126000 
1 1 1   16   28   -6 o   1.5160   0.4380   0.9860   0.4827   2.0470   0.7310 -1.061000 0.8760000 
1 1 1   16   28   -3 o   2.4800   0.5504   2.3070   0.7596   2.6540   0.7967 -0.3473000 1.101000 
1 1 1   16   28    0 o   3.5720   0.3744   3.7360   0.4979   3.4090   0.5594 0.3267000 0.7488000 
1 1 1   16   28    3 o   2.1530   0.4780   2.6140   0.6976   1.6930   0.6537 0.9208000 0.9560000 
1 1 1   16   28    6 o   1.2410   0.4255   1.3100   0.6079   1.1720   0.5956 0.1372000 0.8511000 
1 1 1   16   29   -4 o   1.2950   0.4192   1.3900   0.6196   1.1990   0.5649 0.1907000 0.8385000 
1 1 1   16   29   -1 o   3.3930   0.4090   3.2600   0.5448   3.5260   0.6101 -0.2655000 0.8179000 
1 1 1   16   29    2 o   3.8220   0.3846   3.9150   0.5524   3.7290   0.5354 0.1867000 0.7693000 
1 1 1   17    1  -23 o   1.1080   0.3933   1.0670   0.5331   1.1500   0.5783 -0.8262000E-01 0.7865000 
1 1 1   17    1  -20 o   5.6990   0.4418   5.2600   0.4582   6.1380   0.7555 -0.8777000 0.8836000 
1 1 1   17    1  -17 o   4.1830   0.3877   4.1750   0.5228   4.1910   0.5728 -0.1593000E-01 0.7755000 
1 1 1   17    1  -14 o   15.860   0.2517   15.450   0.3429   16.260   0.3686 -0.8068000 0.5035000 
1 1 1   17    1  -11 o   18.160   0.2505   18.090   0.3139   18.230   0.3906 -0.1384000 0.5011000 
1 1 1   17    1   -8 o   4.4090   0.3096   2.8190   0.4395   5.9980   0.4360 -3.179000 0.6191000 
1 1 1   17    1   -5 f   4.5010   0.2673   5.6160   0.2727   3.3850   0.4597 2.231000 0.5345000 
1 1 1   17    1   -2 o   9.2740   0.1591   9.1580   0.1558   9.3900   0.2775 -0.2322000 0.3182000 
1 1 1   17    1    1 f   3.4830   0.2593   3.4270   0.3601   3.5400   0.3731 -0.1139000 0.5185000 
1 1 1   17    1    4 o   11.830   0.2192   11.600   0.3980   12.050   0.1839 -0.4480000 0.4384000 
1 1 1   17    1    7 o   11.930   0.1920   12.160   0.3100   11.700   0.2266 0.4625000 0.3841000 
1 1 1   17    1   10 o   9.5110   0.1821   9.6120   0.3070   9.4100   0.1960 0.2021000 0.3642000 
1 1 1   17    1   13 o   8.4240   0.2237   8.3100   0.3352   8.5390   0.2963 -0.2293000 0.4474000 
1 1 1   17    1   16 o   6.1390   0.2656   6.6610   0.4159   5.6170   0.3304 1.044000 0.5312000 
1 1 1   17    1   19 o   4.1120   0.4678   4.3590   0.6958   3.8650   0.6255 0.4942000 0.9356000 
1 1 1   17    1   22 o   2.4950   0.5814   2.0640   0.8719   2.9270   0.7693 -0.8633000 1.163000 
1 1 1   17    2  -24 o   1.3910   0.4843   1.2670   0.6127   1.5140   0.7503 -0.2465000 0.9687000 
1 1 1   17    2  -21 o   6.2720   0.5044   6.5190   0.4648   6.0250   0.8952 0.4945000 1.009000 
1 1 1   17    2  -18 o   5.7900   0.3020   5.8100   0.3632   5.7700   0.4827 0.4007000E-01 0.6041000 
1 1 1   17    2  -15 o   13.910   0.2932   13.000   0.2900   14.820   0.5097 -1.828000 0.5864000 
1 1 1   17    2  -12 o   20.910   0.2743   20.470   0.4197   21.340   0.3533 -0.8694000 0.5486000 
1 1 1   17    2   -9 o   12.110   0.2136   11.810   0.3351   12.410   0.2651 -0.5970000 0.4273000 
1 1 1   17    2   -6 o   6.4690   0.2281   6.2990   0.3258   6.6400   0.3192 -0.3405000 0.4561000 
1 1 1   17    2   -3 o   5.8260   0.3002  ?   ?    5.8260   0.3002      ?      ? 
1 1 1   17    2    0 o   24.650   0.3060   24.340   0.4752   24.970   0.3857 -0.6259000 0.6120000 
1 1 1   17    2    3 o   5.3120   0.1254   5.3110   0.1699   5.3130   0.1846 -0.2359000E-02 0.2509000 
1 1 1   17    2    6 o   10.420   0.2499   10.530   0.4520   10.310   0.2131 0.2226000 0.4997000 
1 1 1   17    2    9 o   5.9380   0.2025   6.2880   0.3408   5.5880   0.2187 0.7000000 0.4050000 
1 1 1   17    2   12 o   2.4160   0.4230   2.5220   0.6675   2.3100   0.5199 0.2117000 0.8461000 
1 1 1   17    2   15 o   2.8910   0.4598   2.6490   0.7538   3.1330   0.5268 -0.4846000 0.9196000 
1 1 1   17    2   18 o   4.3700   0.4208   3.8890   0.7008   4.8520   0.4660 -0.9622000 0.8416000 
1 1 1   17    2   21 o   2.1400   0.6339   2.2520   1.0020   2.0280   0.7768 0.2242000 1.268000 
1 1 1   17    2   24 o   1.3450   0.4698   1.3710   0.6793   1.3190   0.6491 0.5266000E-01 0.9396000 
1 1 1   17    3  -22 o   3.8460   0.6341   3.2650   1.0160   4.4270   0.7586 -1.162000 1.268000 
1 1 1   17    3  -19 o   5.7660   0.3329   6.0350   0.3974   5.4960   0.5342 0.5383000 0.6658000 
1 1 1   17    3  -16 o   4.5570   0.3518   4.9270   0.4730   4.1870   0.5208 0.7401000 0.7035000 
1 1 1   17    3  -13 o   7.0910   0.2836   5.1520   0.4462   9.0310   0.3501 -3.879000 0.5671000 
1 1 1   17    3  -10 o   12.810   0.1887   12.660   0.2639   12.970   0.2699 -0.3181000 0.3775000 
1 1 1   17    3   -7 o   1.7100   0.3680   1.3970   0.5247   2.0230   0.5162 -0.6263000 0.7360000 
1 1 1   17    3   -4 o   21.820   0.2720   22.250   0.3537   21.400   0.4133 0.8489000 0.5440000 
1 1 1   17    3   -1 o   11.610   0.1673   11.770   0.2579   11.460   0.2133 0.3173000 0.3347000 
1 1 1   17    3    2 o   1.4070   0.2516   1.6360   0.3142   1.1780   0.3931 0.4580000 0.5032000 
1 1 1   17    3    5 o   18.540   0.2388   18.520   0.3011   18.560   0.3707 -0.4336000E-01 0.4775000 
1 1 1   17    3    8 o   5.1750   0.1628   5.3650   0.2229   4.9850   0.2372 0.3796000 0.3255000 
1 1 1   17    3   11 o   14.400   0.2394   14.270   0.3423   14.540   0.3348 -0.2697000 0.4789000 
1 1 1   17    3   14 o   6.2710   0.2734   6.1390   0.4029   6.4030   0.3695 -0.2640000 0.5467000 
1 1 1   17    3   17 o   4.1150   0.5672   4.6760   0.9723   3.5540   0.5844 1.123000 1.134000 
1 1 1   17    3   20 o   4.3930   0.6400   4.7330   1.0940   4.0540   0.6642 0.6796000 1.280000 
1 1 1   17    3   23 o   1.6910   0.5465   1.6090   0.7715   1.7740   0.7744 -0.1646000 1.093000 
1 1 1   17    4  -23 o   1.5940   0.5089   1.8360   0.7739   1.3520   0.6611 0.4832000 1.018000 
1 1 1   17    4  -20 o   1.9290   0.5834   1.8740   0.8338   1.9840   0.8161 -0.1102000 1.167000 
1 1 1   17    4  -17 o   10.980   0.3611  ?   ?    10.980   0.3611      ?      ? 
1 1 1   17    4  -14 o   10.310   0.2420   10.130   0.3454   10.490   0.3389 -0.3589000 0.4839000 
1 1 1   17    4  -11 o   20.900   0.2811   20.900   0.4411   20.910   0.3485 -0.1398000E-01 0.5621000 
1 1 1   17    4   -8 o   12.870   0.3301  ?   ?    12.870   0.3301      ?      ? 
1 1 1   17    4   -5 o   8.0420   0.2175   7.8530   0.3070   8.2310   0.3082 -0.3771000 0.4350000 
1 1 1   17    4   -2 o   12.820   0.1672   12.820   0.2390   12.820   0.2340 -0.5274000E-02 0.3344000 
1 1 1   17    4    1 o   10.040   0.1434   9.8480   0.1983   10.240   0.2072 -0.3924000 0.2868000 
1 1 1   17    4    4 o   14.260   0.1764   14.280   0.2473   14.230   0.2517 0.5123000E-01 0.3529000 
1 1 1   17    4    7 o   3.4020   0.3053   3.9730   0.4991   2.8300   0.3517 1.143000 0.6106000 
1 1 1   17    4   10 o   10.570   0.1663   10.530   0.2318   10.610   0.2386 -0.7777000E-01 0.3327000 
1 1 1   17    4   13 o   12.680   0.3443   12.680   0.3443  ?   ?       ?      ? 
1 1 1   17    4   16 o   1.8040   0.5097   1.7690   0.7529   1.8400   0.6871 -0.7150000E-01 1.019000 
1 1 1   17    4   19 o   5.3850   0.4938   5.4520   0.8439   5.3190   0.5132 0.1335000 0.9877000 
1 1 1   17    4   22 o   1.7830   0.5597   1.8820   0.8343   1.6840   0.7462 0.1973000 1.119000 
1 1 1   17    5  -21 o   5.2490   0.4426   4.5320   0.6669   5.9660   0.5822 -1.433000 0.8853000 
1 1 1   17    5  -18 o   2.9380   0.5645   2.4470   0.8665   3.4290   0.7239 -0.9825000 1.129000 
1 1 1   17    5  -15 o   6.7700   0.3797   6.7700   0.3797  ?   ?       ?      ? 
1 1 1   17    5  -12 o   12.290   0.2196   12.100   0.3418   12.490   0.2758 -0.3883000 0.4392000 
1 1 1   17    5   -9 o   16.520   0.2353   17.040   0.3711   16.010   0.2894 1.036000 0.4705000 
1 1 1   17    5   -6 o   9.0190   0.1611   9.0960   0.2351   8.9420   0.2204 0.1540000 0.3222000 
1 1 1   17    5   -3 o   12.910   0.2265   12.880   0.3207   12.940   0.3198 -0.5035000E-01 0.4529000 
1 1 1   17    5    0 o   15.140   0.1844   15.230   0.2619   15.050   0.2597 0.1802000 0.3688000 
1 1 1   17    5    3 o   12.870   0.1660   12.820   0.2322   12.920   0.2374 -0.9685000E-01 0.3320000 
1 1 1   17    5    6 o   8.2910   0.2001   8.4350   0.2420   8.1460   0.3186 0.2886000 0.4001000 
1 1 1   17    5    9 o   5.5930   0.1727   5.6600   0.2311   5.5250   0.2567 0.1354000 0.3454000 
1 1 1   17    5   12 o   1.9160   0.5214   1.5980   0.5762   2.2330   0.8690 -0.6358000 1.043000 
1 1 1   17    5   15 o   12.940   0.2375   13.090   0.3665   12.790   0.3021 0.3003000 0.4749000 
1 1 1   17    5   18 o   2.7630   0.5695   3.7450   0.8036   1.7800   0.8071 1.966000 1.139000 
1 1 1   17    5   21 o   2.2830   0.6647   2.3580   1.0370   2.2080   0.8319 0.1501000 1.329000 
1 1 1   17    6  -22 o   1.5630   0.5266   1.6110   0.7698   1.5160   0.7188 0.9459000E-01 1.053000 
1 1 1   17    6  -19 o   7.9010   0.3376   7.3950   0.5194   8.4070   0.4313 -1.013000 0.6751000 
1 1 1   17    6  -16 o   11.080   0.2479   11.010   0.3345   11.150   0.3660 -0.1376000 0.4959000 
1 1 1   17    6  -13 o   11.680   0.2057   11.320   0.2980   12.040   0.2837 -0.7218000 0.4114000 
1 1 1   17    6  -10 o   10.460   0.2099   10.740   0.2640   10.180   0.3264 0.5611000 0.4198000 
1 1 1   17    6   -7 o   9.9280   0.2151   9.3950   0.3275   10.460   0.2790 -1.066000 0.4302000 
1 1 1   17    6   -4 o   24.320   0.3082   24.230   0.4814   24.410   0.3849 -0.1829000 0.6164000 
1 1 1   17    6   -1 o   8.3950   0.1758   8.4190   0.2054   8.3720   0.2853 0.4693000E-01 0.3516000 
1 1 1   17    6    2 o   4.6050   0.1522   4.6950   0.2067   4.5150   0.2235 0.1798000 0.3045000 
1 1 1   17    6    5 o   1.2480   0.3295   1.4930   0.4697   1.0030   0.4622 0.4898000 0.6590000 
1 1 1   17    6    8 o   19.020   0.2233   18.980   0.3140   19.070   0.3175 -0.8441000E-01 0.4465000 
1 1 1   17    6   11 o   3.2590   0.3008   3.0640   0.4225   3.4540   0.4283 -0.3903000 0.6016000 
1 1 1   17    6   14 o   16.350   0.2710   16.350   0.3790   16.360   0.3875 -0.4419000E-02 0.5420000 
1 1 1   17    6   17 o   4.7070   0.4004   5.4800   0.5165   3.9350   0.6121 1.545000 0.8009000 
1 1 1   17    6   20 o   3.4050   0.6368   4.0880   0.8067   2.7220   0.9856 1.366000 1.274000 
1 1 1   17    6   23 o   1.5210   0.5072   1.3440   0.6677   1.6990   0.7637 -0.3553000 1.014000 
1 1 1   17    7  -23 o   1.4950   0.5011   1.5760   0.7300   1.4140   0.6867 0.1612000 1.002000 
1 1 1   17    7  -20 o   2.4880   0.5852   1.8890   0.8137   3.0870   0.8413 -1.198000 1.170000 
1 1 1   17    7  -17 f   11.490   0.2382   11.720   0.3489   11.260   0.3245 0.4550000 0.4765000 
1 1 1   17    7  -14 o   7.5710   0.2395   6.9850   0.3664   8.1560   0.3084 -1.171000 0.4789000 
1 1 1   17    7  -11 o   5.3150   0.2524   5.2990   0.3545   5.3320   0.3595 -0.3306000E-01 0.5049000 
1 1 1   17    7   -8 o   3.4120   0.5935  ?   ?    3.4120   0.5935      ?      ? 
1 1 1   17    7   -5 o   10.330   0.1924   9.8590   0.3066   10.800   0.2324 -0.9383000 0.3847000 
1 1 1   17    7   -2 o   6.4280   0.2200   6.4440   0.3195   6.4130   0.3024 0.3091000E-01 0.4399000 
1 1 1   17    7    1 o   2.7140   0.2467   2.3530   0.4021   3.0740   0.2859 -0.7208000 0.4934000 
1 1 1   17    7    4 o   14.850   0.1850   14.770   0.2580   14.940   0.2653 -0.1666000 0.3700000 
1 1 1   17    7    7 o   1.3860   0.3640   1.0080   0.4482   1.7630   0.5736 -0.7556000 0.7280000 
1 1 1   17    7   10 o   3.0900   0.3063   3.1720   0.4067   3.0080   0.4582 0.1637000 0.6126000 
1 1 1   17    7   13 o   4.1450   0.2986   3.6710   0.4245   4.6190   0.4202 -0.9480000 0.5973000 
1 1 1   17    7   16 o   11.520   0.2563   10.680   0.3323   12.370   0.3903 -1.697000 0.5126000 
1 1 1   17    7   19 o   6.0710   0.5511  ?   ?    6.0710   0.5511      ?      ? 
1 1 1   17    7   22 o   1.6790   0.5453   1.8730   0.8364   1.4850   0.6998 0.3879000 1.091000 
1 1 1   17    8  -21 o   4.2710   0.5198   4.7850   0.6263   3.7570   0.8297 1.028000 1.040000 
1 1 1   17    8  -18 o   4.6290   0.4801   4.3930   0.8032   4.8660   0.5261 -0.4736000 0.9601000 
1 1 1   17    8  -15 o   4.3810   0.4573   5.0830   0.4941   3.6800   0.7696 1.403000 0.9145000 
1 1 1   17    8  -12 o   2.5530   0.5377   2.3900   0.8068   2.7160   0.7110 -0.3262000 1.075000 
1 1 1   17    8   -9 o   2.6320   0.4598   2.9190   0.6567   2.3460   0.6438 0.5729000 0.9196000 
1 1 1   17    8   -6 o   7.6250   0.1721   7.6250   0.2576   7.6240   0.2284 0.1749000E-02 0.3443000 
1 1 1   17    8   -3 o   13.360   0.2316   13.260   0.3256   13.450   0.3294 -0.1910000 0.4631000 
1 1 1   17    8    0 o   5.9140   0.2046   5.9980   0.2507   5.8300   0.3233 0.1680000 0.4091000 
1 1 1   17    8    3 o   15.680   0.1924   15.630   0.2692   15.740   0.2749 -0.1104000 0.3847000 
1 1 1   17    8    6 o   1.5680   0.3865   1.6920   0.5482   1.4440   0.5450 0.2472000 0.7730000 
1 1 1   17    8    9 o   13.540   0.2004   13.280   0.2915   13.800   0.2751 -0.5193000 0.4009000 
1 1 1   17    8   12 o   12.340   0.2261   12.460   0.3534   12.220   0.2821 0.2440000 0.4522000 
1 1 1   17    8   15 o   5.4780   0.2690   5.0830   0.3781   5.8740   0.3826 -0.7910000 0.5379000 
1 1 1   17    8   18 o   4.2210   0.6337   5.1370   0.4662   3.3060   1.1780 1.832000 1.267000 
1 1 1   17    8   21 o   5.3530   0.4596   5.7590   0.6314   4.9460   0.6679 0.8133000 0.9191000 
1 1 1   17    9  -22 o   1.4180   0.5006   1.4730   0.7500   1.3620   0.6632 0.1110000 1.001000 
1 1 1   17    9  -19 o   5.5990   0.3644   5.5090   0.5482   5.6890   0.4803 -0.1804000 0.7289000 
1 1 1   17    9  -16 o   2.2820   0.6854   3.0340   1.1900   1.5300   0.6805 1.503000 1.371000 
1 1 1   17    9  -13 o   6.6330   0.2498   6.5450   0.3766   6.7220   0.3284 -0.1768000 0.4996000 
1 1 1   17    9   -7 o   14.560   0.2174   14.400   0.2828   14.720   0.3304 -0.3218000 0.4349000 
1 1 1   17    9   -4 o   11.040   0.1980   10.630   0.3126   11.440   0.2432 -0.8083000 0.3961000 
1 1 1   17    9   -1 o   17.690   0.2426   17.630   0.2979   17.750   0.3829 -0.1163000 0.4851000 
1 1 1   17    9    2 o   10.950   0.1604   10.910   0.2248   10.990   0.2287 -0.7584000E-01 0.3207000 
1 1 1   17    9    5 o   8.0450   0.1728   8.0950   0.2120   7.9960   0.2729 0.9895000E-01 0.3455000 
1 1 1   17    9    8 o   3.8100   0.2497   4.0000   0.3188   3.6190   0.3843 0.3812000 0.4993000 
1 1 1   17    9   11 o   12.360   0.2031   12.290   0.2936   12.430   0.2808 -0.1437000 0.4063000 
1 1 1   17    9   14 o   9.0060   0.2503   8.7850   0.3422   9.2270   0.3655 -0.4413000 0.5007000 
1 1 1   17    9   17 o   6.7690   0.2903   6.8110   0.4051   6.7270   0.4158 0.8388000E-01 0.5805000 
1 1 1   17    9   20 o   3.4820   0.6108   3.2850   0.7698   3.6780   0.9485 -0.3932000 1.222000 
1 1 1   17   10  -20 o   2.1310   0.5872   2.3620   0.8624   1.9000   0.7973 0.4614000 1.174000 
1 1 1   17   10  -17 o   6.7730   0.3750   6.5400   0.6282   7.0050   0.4096 -0.4647000 0.7499000 
1 1 1   17   10  -14 o   2.2010   0.5954   2.2740   0.8740   2.1280   0.8088 0.1456000 1.191000 
1 1 1   17   10  -11 o   11.560   0.2033   11.330   0.2981   11.790   0.2764 -0.4595000 0.4065000 
1 1 1   17   10   -8 o   9.6000   0.3470   9.6000   0.3470  ?   ?       ?      ? 
1 1 1   17   10   -5 o   19.220   0.2291   19.180   0.3245   19.250   0.3234 -0.6966000E-01 0.4582000 
1 1 1   17   10   -2 o   19.190   0.2870   19.640   0.4128   18.740   0.3989 0.8938000 0.5741000 
1 1 1   17   10    4 o   11.970   0.2117   12.170   0.2999   11.780   0.2990 0.3920000 0.4235000 
1 1 1   17   10    7 o   15.190   0.2124   15.230   0.3192   15.160   0.2803 0.6671000E-01 0.4248000 
1 1 1   17   10   10 o   2.7250   0.4249   3.1660   0.4708   2.2830   0.7075 0.8825000 0.8499000 
1 1 1   17   10   13 o   8.2330   0.2405   8.0070   0.2854   8.4590   0.3872 -0.4514000 0.4810000 
1 1 1   17   10   16 o   2.7130   0.5433   2.7510   0.7007   2.6740   0.8304 0.7724000E-01 1.087000 
1 1 1   17   10   19 o   1.8460   0.5514   1.7850   0.7493   1.9070   0.8090 -0.1219000 1.103000 
1 1 1   17   10   22 o   1.1600   0.4091   1.1780   0.5850   1.1420   0.5719 0.3572000E-01 0.8181000 
1 1 1   17   11  -21 o   3.2290   0.6374   2.9940   0.8553   3.4640   0.9451 -0.4701000 1.275000 
1 1 1   17   11  -18 o   4.1410   0.4734   4.2470   0.7116   4.0340   0.6247 0.2134000 0.9469000 
1 1 1   17   11  -15 o   10.430   0.3635   9.8880   0.3755   10.970   0.6224 -1.082000 0.7269000 
1 1 1   17   11  -12 f   7.6220   0.2274   7.5970   0.3331   7.6470   0.3097 -0.5031000E-01 0.4548000 
1 1 1   17   11   -9 o   6.2830   0.3852  ?   ?    6.2830   0.3852      ?      ? 
1 1 1   17   11   -6 o   13.660   0.2101   13.730   0.3238   13.600   0.2679 0.1391000 0.4203000 
1 1 1   17   11   -3 o   17.360   0.2434   16.860   0.3771   17.850   0.3079 -0.9877000 0.4869000 
1 1 1   17   11    0 o   7.4340   0.3207  ?   ?    7.4340   0.3207      ?      ? 
1 1 1   17   11    3 o   17.980   0.2153   18.130   0.3048   17.840   0.3043 0.2864000 0.4307000 
1 1 1   17   11    6 o   18.920   0.3024   18.510   0.5083   19.330   0.3278 -0.8141000 0.6048000 
1 1 1   17   11    9 o   16.840   0.2307   16.520   0.3438   17.160   0.3076 -0.6324000 0.4613000 
1 1 1   17   11   15 o   10.890   0.2282   11.150   0.2990   10.630   0.3449 0.5234000 0.4564000 
1 1 1   17   11   18 o   3.0490   0.6291   3.2510   0.8998   2.8470   0.8794 0.4037000 1.258000 
1 1 1   17   11   21 f   1.5620   0.5108   1.4860   0.6950   1.6380   0.7487 -0.1515000 1.022000 
1 1 1   17   12  -19 o   1.7540   0.5342   1.9550   0.8060   1.5520   0.7014 0.4036000 1.068000 
1 1 1   17   12  -16 o   4.0340   0.6446   3.4610   1.1740   4.6060   0.5332 -1.146000 1.289000 
1 1 1   17   12  -13 o   4.6110   0.3532   4.4090   0.5520   4.8140   0.4409 -0.4047000 0.7065000 
1 1 1   17   12  -10 o   15.160   0.2756   14.720   0.4042   15.610   0.3746 -0.8910000 0.5511000 
1 1 1   17   12   -7 o   12.330   0.2393   12.440   0.3482   12.230   0.3283 0.2130000 0.4786000 
1 1 1   17   12   -4 o   14.490   0.3563  ?   ?    14.490   0.3563      ?      ? 
1 1 1   17   12   -1 o   9.5600   0.1994   9.9500   0.2383   9.1700   0.3198 0.7809000 0.3988000 
1 1 1   17   12    2 o   11.150   0.1805   11.260   0.2686   11.050   0.2412 0.2154000 0.3611000 
1 1 1   17   12    5 o   13.510   0.2449   13.920   0.2646   13.090   0.4123 0.8318000 0.4898000 
1 1 1   17   12    8 o   7.5850   0.1870   7.4990   0.2467   7.6710   0.2811 -0.1723000 0.3739000 
1 1 1   17   12   14 o   12.070   0.2739   11.780   0.3680   12.360   0.4058 -0.5808000 0.5478000 
1 1 1   17   12   17 o   5.2030   0.4530   5.7680   0.4258   4.6390   0.7997 1.129000 0.9060000 
1 1 1   17   12   20 o   1.4980   0.5104   1.2240   0.5986   1.7720   0.8268 -0.5476000 1.021000 
1 1 1   17   13  -20 o   1.8400   0.5451   1.7020   0.7420   1.9790   0.7987 -0.2764000 1.090000 
1 1 1   17   13  -17 o   4.1610   0.5109   3.8220   0.8470   4.5000   0.5714 -0.6776000 1.022000 
1 1 1   17   13  -14 o   4.7320   0.5085   3.6660   0.9172   5.7970   0.4395 -2.131000 1.017000 
1 1 1   17   13  -11 o   3.6010   0.4989   2.4010   0.9158   4.8010   0.3962 -2.400000 0.9978000 
1 1 1   17   13   -8 o   14.270   0.3441   13.780   0.5817   14.760   0.3676 -0.9725000 0.6881000 
1 1 1   17   13   -5 o   3.8650   0.2881   3.8540   0.4252   3.8750   0.3887 -0.2169000E-01 0.5761000 
1 1 1   17   13   -2 o   17.060   0.3837   17.060   0.3837  ?   ?       ?      ? 
1 1 1   17   13    1 o   16.490   0.2922   16.490   0.2922  ?   ?       ?      ? 
1 1 1   17   13    4 o   5.6830   0.2254   5.5940   0.3408   5.7730   0.2951 -0.1795000 0.4508000 
1 1 1   17   13    7 o   25.410   0.2880   25.210   0.4024   25.610   0.4120 -0.4008000 0.5760000 
1 1 1   17   13   10 o   13.860   0.2329   13.740   0.2764   13.980   0.3750 -0.2433000 0.4659000 
1 1 1   17   13   13 o   12.580   0.2231   13.000   0.2926   12.160   0.3369 0.8334000 0.4463000 
1 1 1   17   13   16 o   3.6270   0.4841   3.7860   0.5921   3.4680   0.7662 0.3177000 0.9683000 
1 1 1   17   13   19 o   2.0480   0.5805   2.0020   0.7960   2.0930   0.8453 -0.9017000E-01 1.161000 
1 1 1   17   14  -18 o   5.2650   0.4040   4.6940   0.6583   5.8360   0.4686 -1.142000 0.8081000 
1 1 1   17   14  -15 o   5.6460   0.4279   5.9250   0.6597   5.3680   0.5451 0.5564000 0.8558000 
1 1 1   17   14  -12 o   2.6250   0.6069   2.0520   0.8929   3.1990   0.8221 -1.147000 1.214000 
1 1 1   17   14   -9 o   9.0700   0.2112   8.8810   0.3139   9.2590   0.2826 -0.3780000 0.4224000 
1 1 1   17   14   -6 o   7.2120   0.2854   7.4620   0.3940   6.9610   0.4131 0.5007000 0.5709000 
1 1 1   17   14   -3 o   8.6530   0.2470   8.6530   0.3455   8.6540   0.3532 -0.1195000E-02 0.4941000 
1 1 1   17   14    0 o   13.290   0.1859   13.150   0.2595   13.430   0.2663 -0.2771000 0.3718000 
1 1 1   17   14    3 o   7.8650   0.2005   7.0740   0.3118   8.6570   0.2520 -1.583000 0.4009000 
1 1 1   17   14    6 o   9.7340   0.2077   10.070   0.3244   9.3980   0.2593 0.6733000 0.4153000 
1 1 1   17   14    9 o   8.6810   0.2281   8.4930   0.2628   8.8690   0.3729 -0.3766000 0.4562000 
1 1 1   17   14   12 o   14.070   0.2187   13.980   0.2923   14.160   0.3254 -0.1775000 0.4374000 
1 1 1   17   14   15 o   3.9200   0.5431   4.9190   0.4781   2.9200   0.9753 1.999000 1.086000 
1 1 1   17   14   18 o   1.9170   0.5592   1.5380   0.6964   2.2960   0.8750 -0.7575000 1.118000 
1 1 1   17   15  -19 o   1.9990   0.5789   1.9090   0.8073   2.0880   0.8300 -0.1788000 1.158000 
1 1 1   17   15  -16 o   1.7490   0.5472   1.7160   0.7957   1.7830   0.7514 -0.6703000E-01 1.094000 
1 1 1   17   15  -13 o   5.7030   0.3846   5.9720   0.6301   5.4350   0.4411 0.5377000 0.7692000 
1 1 1   17   15  -10 o   7.5000   0.2414   7.3440   0.3653   7.6560   0.3157 -0.3114000 0.4828000 
1 1 1   17   15   -7 f   6.4410   0.2947   6.7030   0.4276   6.1780   0.4056 0.5252000 0.5893000 
1 1 1   17   15   -4 o   8.7890   0.2614   8.8970   0.3598   8.6810   0.3793 0.2158000 0.5228000 
1 1 1   17   15   -1 o   8.2640   0.1840   8.0760   0.2547   8.4510   0.2655 -0.3753000 0.3679000 
1 1 1   17   15    2 o   6.2630   0.1874   6.1630   0.2599   6.3630   0.2700 -0.2001000 0.3747000 
1 1 1   17   15    5 o   7.1060   0.2264   7.2490   0.2711   6.9630   0.3628 0.2855000 0.4529000 
1 1 1   17   15    8 o   11.090   0.1906   10.790   0.2586   11.400   0.2799 -0.6065000 0.3811000 
1 1 1   17   15   11 o   15.670   0.2212   15.940   0.3065   15.410   0.3189 0.5288000 0.4423000 
1 1 1   17   15   14 o   3.9680   0.5418   4.5800   0.6125   3.3560   0.8939 1.224000 1.084000 
1 1 1   17   15   17 o   2.1900   0.6287   2.0390   0.8703   2.3420   0.9075 -0.3028000 1.257000 
1 1 1   17   16  -17 o   2.1910   0.5815   2.0270   0.8374   2.3550   0.8071 -0.3281000 1.163000 
1 1 1   17   16  -14 o   5.9790   0.4327   5.3770   0.7439   6.5820   0.4422 -1.205000 0.8654000 
1 1 1   17   16  -11 o   3.6880   0.6142   3.1770   0.9741   4.1990   0.7485 -1.022000 1.228000 
1 1 1   17   16   -8 o   5.5480   0.3397   5.2750   0.5699   5.8200   0.3699 -0.5455000 0.6794000 
1 1 1   17   16   -5 f   10.090   0.2578   9.9400   0.3634   10.240   0.3658 -0.3001000 0.5156000 
1 1 1   17   16   -2 o   3.9760   0.3988   3.5650   0.6036   4.3860   0.5212 -0.8217000 0.7975000 
1 1 1   17   16    1 o   15.380   0.2050   15.070   0.2825   15.690   0.2971 -0.6156000 0.4099000 
1 1 1   17   16    4 o   13.640   0.1967   13.630   0.2724   13.650   0.2839 -0.1898000E-01 0.3934000 
1 1 1   17   16    7 o   8.3840   0.2044   8.6590   0.2750   8.1090   0.3023 0.5492000 0.4087000 
1 1 1   17   16   10 o   10.710   0.3496  ?   ?    10.710   0.3496      ?      ? 
1 1 1   17   16   13 o   9.4350   0.3197   9.4040   0.3206   9.4670   0.5533 -0.6305000E-01 0.6395000 
1 1 1   17   16   16 o   2.0730   0.5731   2.5200   0.8424   1.6260   0.7771 0.8936000 1.146000 
1 1 1   17   16   19 o   1.3820   0.4703   1.3190   0.6365   1.4460   0.6926 -0.1264000 0.9407000 
1 1 1   17   17  -18 o   2.9410   0.6049   3.2000   0.8511   2.6830   0.8598 0.5172000 1.210000 
1 1 1   17   17  -15 o   4.8210   0.4883   4.6840   0.8201   4.9570   0.5304 -0.2724000 0.9766000 
1 1 1   17   17  -12 o   3.8190   0.5433   4.0930   0.7827   3.5450   0.7537 0.5478000 1.087000 
1 1 1   17   17   -9 o   5.0430   0.4865   4.3780   0.7958   5.7070   0.5600 -1.329000 0.9730000 
1 1 1   17   17   -6 o   7.2420   0.2614   7.2220   0.4124   7.2620   0.3214 -0.3995000E-01 0.5229000 
1 1 1   17   17   -3 o   12.510   0.1991   12.590   0.2788   12.430   0.2843 0.1557000 0.3981000 
1 1 1   17   17    0 o   10.760   0.2176   11.230   0.2618   10.300   0.3478 0.9320000 0.4353000 
1 1 1   17   17    3 o   15.740   0.2105   15.590   0.2919   15.900   0.3032 -0.3115000 0.4209000 
1 1 1   17   17    6 o   14.810   0.2369   14.990   0.3649   14.630   0.3023 0.3533000 0.4739000 
1 1 1   17   17    9 o   5.8780   0.2646   5.8610   0.3559   5.8950   0.3916 -0.3359000E-01 0.5292000 
1 1 1   17   17   12 o   2.2130   0.5746   2.4190   0.8076   2.0080   0.8176 0.4103000 1.149000 
1 1 1   17   17   15 o   2.8550   0.5968   2.6760   0.8118   3.0340   0.8750 -0.3578000 1.194000 
1 1 1   17   17   18 f   2.8690   0.6109   3.4130   0.8122   2.3250   0.9127 1.088000 1.222000 
1 1 1   17   18  -16 o   1.4490   0.4863   1.4120   0.6943   1.4860   0.6810 -0.7384000E-01 0.9725000 
1 1 1   17   18  -13 o   3.5360   0.5623   2.8140   0.9687   4.2590   0.5712 -1.445000 1.125000 
1 1 1   17   18  -10 o   8.0900   0.2837   8.2940   0.4343   7.8860   0.3651 0.4088000 0.5674000 
1 1 1   17   18   -7 o   8.9710   0.2241   9.1310   0.3246   8.8120   0.3089 0.3192000 0.4481000 
1 1 1   17   18   -4 o   12.690   0.2055   12.550   0.2890   12.840   0.2921 -0.2831000 0.4109000 
1 1 1   17   18   -1 o   10.390   0.1926   10.560   0.2659   10.220   0.2787 0.3463000 0.3852000 
1 1 1   17   18    2 o   13.440   0.1984   13.520   0.2740   13.360   0.2870 0.1613000 0.3968000 
1 1 1   17   18    5 o   11.780   0.2297   12.020   0.2841   11.540   0.3610 0.4782000 0.4594000 
1 1 1   17   18    8 o   4.8650   0.2980   5.0780   0.4024   4.6510   0.4398 0.4271000 0.5961000 
1 1 1   17   18   11 o   3.6610   0.4871   4.0780   0.5803   3.2450   0.7824 0.8326000 0.9742000 
1 1 1   17   18   14 o   4.3440   0.4318   3.8820   0.6085   4.8060   0.6129 -0.9233000 0.8636000 
1 1 1   17   18   17 o   1.6840   0.5346   1.7920   0.7802   1.5770   0.7312 0.2157000 1.069000 
1 1 1   17   19  -17 o   1.5050   0.5073   1.4420   0.6840   1.5680   0.7494 -0.1262000 1.015000 
1 1 1   17   19  -14 o   5.6570   0.3520   5.7820   0.5208   5.5310   0.4737 0.2507000 0.7040000 
1 1 1   17   19  -11 o   6.5820   0.3064   6.2450   0.4695   6.9190   0.3937 -0.6741000 0.6127000 
1 1 1   17   19   -8 o   8.5270   0.2901   8.7710   0.3575   8.2830   0.4570 0.4886000 0.5802000 
1 1 1   17   19   -5 o   8.4500   0.2615   8.4630   0.3151   8.4380   0.4173 0.2575000E-01 0.5229000 
1 1 1   17   19   -2 o   10.960   0.2303   10.980   0.2730   10.950   0.3711 0.3129000E-01 0.4607000 
1 1 1   17   19    1 o   11.040   0.2290   11.530   0.2692   10.550   0.3706 0.9825000 0.4580000 
1 1 1   17   19    4 o   8.2640   0.2402   8.6630   0.2827   7.8650   0.3883 0.7981000 0.4803000 
1 1 1   17   19    7 o   11.680   0.2108   11.630   0.2888   11.720   0.3073 -0.8903000E-01 0.4217000 
1 1 1   17   19   10 o   12.490   0.2389   12.680   0.3048   12.310   0.3680 0.3741000 0.4778000 
1 1 1   17   19   13 o   1.9350   0.5773   1.6190   0.7046   2.2500   0.9146 -0.6310000 1.155000 
1 1 1   17   19   16 o   1.6420   0.5173   1.7870   0.7686   1.4970   0.6924 0.2902000 1.035000 
1 1 1   17   20  -15 o   1.8770   0.5531   1.8540   0.7910   1.9000   0.7733 -0.4554000E-01 1.106000 
1 1 1   17   20  -12 f   3.6100   0.6401   3.7830   0.9169   3.4380   0.8935 0.3451000 1.280000 
1 1 1   17   20   -9 o   4.9200   0.4867   4.7690   0.8031   5.0710   0.5502 -0.3015000 0.9735000 
1 1 1   17   20   -6 o   7.2270   0.2619   6.6360   0.3752   7.8180   0.3655 -1.182000 0.5237000 
1 1 1   17   20   -3 o   2.0460   0.5173   1.6450   0.6732   2.4470   0.7856 -0.8021000 1.035000 
1 1 1   17   20    0 o   5.3420   0.2573   5.4100   0.3572   5.2740   0.3705 0.1366000 0.5147000 
1 1 1   17   20    3 o   2.4350   0.5122   2.6380   0.7516   2.2310   0.6961 0.4070000 1.024000 
1 1 1   17   20    6 o   3.8940   0.4355   4.6730   0.5768   3.1150   0.6528 1.558000 0.8711000 
1 1 1   17   20    9 o   10.790   0.2394   11.200   0.2991   10.390   0.3740 0.8081000 0.4789000 
1 1 1   17   20   12 o   3.1590   0.5224   3.2890   0.7071   3.0300   0.7690 0.2584000 1.045000 
1 1 1   17   20   15 o   1.6370   0.5360   1.7500   0.8034   1.5230   0.7099 0.2270000 1.072000 
1 1 1   17   21  -13 f   1.2720   0.4355   1.5090   0.7028   1.0340   0.5145 0.4745000 0.8710000 
1 1 1   17   21  -10 o   6.2300   0.3181   5.8890   0.4924   6.5720   0.4028 -0.6838000 0.6362000 
1 1 1   17   21   -7 o   8.3200   0.2707   8.5380   0.3587   8.1020   0.4054 0.4360000 0.5413000 
1 1 1   17   21   -4 o   9.3320   0.2761   9.4800   0.3197   9.1830   0.4501 0.2962000 0.5521000 
1 1 1   17   21   -1 o   9.0340   0.4024  ?   ?    9.0340   0.4024      ?      ? 
1 1 1   17   21    2 o   8.5760   0.2160   8.4670   0.2953   8.6860   0.3153 -0.2187000 0.4319000 
1 1 1   17   21    5 o   7.4680   0.3085   7.6510   0.3650   7.2860   0.4975 0.3646000 0.6170000 
1 1 1   17   21    8 o   2.7080   0.5559   2.9060   0.7257   2.5090   0.8423 0.3975000 1.112000 
1 1 1   17   21   11 o   8.2990   0.2535   8.4710   0.3416   8.1270   0.3746 0.3437000 0.5070000 
1 1 1   17   21   14 o   3.6910   0.5603   5.0160   0.7205   2.3660   0.8581 2.651000 1.121000 
1 1 1   17   22  -14 o   1.6040   0.5003   1.5870   0.7114   1.6200   0.7037 -0.3215000E-01 1.001000 
1 1 1   17   22  -11 o   1.9320   0.5308   1.5510   0.7313   2.3120   0.7696 -0.7613000 1.062000 
1 1 1   17   22   -8 o   5.0540   0.4242   5.1030   0.5261   5.0060   0.6656 0.9718000E-01 0.8484000 
1 1 1   17   22   -5 o   4.2520   0.4272   3.6620   0.6133   4.8420   0.5948 -1.180000 0.8543000 
1 1 1   17   22   -2 o   8.0720   0.4461  ?   ?    8.0720   0.4461      ?      ? 
1 1 1   17   22    1 o   14.410   0.2345   14.320   0.3454   14.490   0.3171 -0.1723000 0.4689000 
1 1 1   17   22    4 o   7.8870   0.2625   7.9250   0.3627   7.8490   0.3794 0.7611000E-01 0.5249000 
1 1 1   17   22    7 o   2.6270   0.5458   3.1920   0.6560   2.0620   0.8726 1.130000 1.092000 
1 1 1   17   22   10 o   8.4810   0.3180   9.1850   0.3385   7.7760   0.5383 1.409000 0.6359000 
1 1 1   17   22   13 o   1.4380   0.5108   1.1720   0.5884   1.7050   0.8350 -0.5325000 1.022000 
1 1 1   17   23  -12 o   1.2160   0.4148   1.2670   0.6107   1.1660   0.5614 0.1018000 0.8295000 
1 1 1   17   23   -9 f   2.2790   0.4688   1.3400   0.6575   3.2170   0.6685 -1.877000 0.9377000 
1 1 1   17   23   -6 o   1.6860   0.5135   1.5420   0.6857   1.8310   0.7646 -0.2892000 1.027000 
1 1 1   17   23   -3 o   5.0890   0.3240   4.9410   0.4203   5.2370   0.4931 -0.2952000 0.6479000 
1 1 1   17   23    0 o   4.2690   0.3674   3.9510   0.4932   4.5880   0.5446 -0.6373000 0.7347000 
1 1 1   17   23    3 o   9.4550   0.3098   9.4550   0.3098  ?   ?       ?      ? 
1 1 1   17   23    6 o   2.6000   0.5766   3.1360   0.8622   2.0640   0.7658 1.072000 1.153000 
1 1 1   17   23    9 o   4.9060   0.4186   4.6680   0.5307   5.1440   0.6475 -0.4760000 0.8372000 
1 1 1   17   23   12 o   1.3260   0.4549   1.4840   0.7013   1.1690   0.5797 0.3150000 0.9099000 
1 1 1   17   24  -10 o   1.8510   0.5169   1.6630   0.7232   2.0390   0.7388 -0.3763000 1.034000 
1 1 1   17   24   -7 f   3.0820   0.5201   3.3350   0.6935   2.8300   0.7753 0.5045000 1.040000 
1 1 1   17   24   -4 o   7.9890   0.2442   7.7860   0.3288   8.1920   0.3611 -0.4051000 0.4884000 
1 1 1   17   24   -1 f   12.300   0.2193   12.590   0.3010   12.010   0.3191 0.5758000 0.4387000 
1 1 1   17   24    2 o   4.1150   0.3490   3.8400   0.4773   4.3890   0.5091 -0.5497000 0.6979000 
1 1 1   17   24    5 o   2.5660   0.5502   3.2880   0.6332   1.8450   0.8999 1.443000 1.100000 
1 1 1   17   24    8 f   3.5130   0.5293   4.6200   0.6932   2.4060   0.8000 2.213000 1.059000 
1 1 1   17   24   11 o   1.7470   0.5207   2.1120   0.8059   1.3830   0.6597 0.7284000 1.041000 
1 1 1   17   25  -11 o   1.4680   0.4623   1.3480   0.6264   1.5890   0.6801 -0.2412000 0.9246000 
1 1 1   17   25   -8 o   1.6650   0.5295   1.6670   0.7038   1.6630   0.7913 0.4229000E-02 1.059000 
1 1 1   17   25   -5 o   4.4610   0.3587   4.4280   0.4846   4.4940   0.5290 -0.6598000E-01 0.7174000 
1 1 1   17   25   -2 o   2.6570   0.4896   1.8950   0.7115   3.4200   0.6726 -1.525000 0.9791000 
1 1 1   17   25    1 f   1.8800   0.4918   2.2860   0.7170   1.4740   0.6733 0.8119000 0.9836000 
1 1 1   17   25    4 o   5.8220   0.2894   6.2920   0.3843   5.3520   0.4329 0.9394000 0.5789000 
1 1 1   17   25    7 o   1.3240   0.4363   1.3100   0.6176   1.3390   0.6163 -0.2925000E-01 0.8725000 
1 1 1   17   25   10 o   2.7800   0.5871   3.1400   0.8048   2.4200   0.8551 0.7208000 1.174000 
1 1 1   17   26   -9 f   3.6240   0.5163   2.8990   0.8994   4.3490   0.5073 -1.449000 1.033000 
1 1 1   17   26   -6 o   2.4820   0.5323   2.5820   0.6885   2.3830   0.8120 0.1983000 1.065000 
1 1 1   17   26   -3 o   6.1260   0.3001   6.3170   0.4339   5.9350   0.4148 0.3816000 0.6003000 
1 1 1   17   26    0 o   5.3850   0.2941   6.0140   0.3714   4.7560   0.4562 1.258000 0.5883000 
1 1 1   17   26    3 o   7.0370   0.2400   7.2150   0.3297   6.8590   0.3489 0.3553000 0.4801000 
1 1 1   17   26    6 o   2.7260   0.5552   2.5650   0.8965   2.8860   0.6551 -0.3211000 1.110000 
1 1 1   17   26    9 o   2.6070   0.5591   3.0830   0.7695   2.1300   0.8114 0.9527000 1.118000 
1 1 1   17   27   -7 o   3.7020   0.5646  ?   ?    3.7020   0.5646      ?      ? 
1 1 1   17   27   -4 o   1.4800   0.4526   1.5060   0.6332   1.4530   0.6468 0.5273000E-01 0.9051000 
1 1 1   17   27   -1 o   2.7600   0.4683   2.3800   0.6710   3.1400   0.6535 -0.7596000 0.9367000 
1 1 1   17   27    2 o   1.4600   0.4364   1.1580   0.5564   1.7630   0.6725 -0.6057000 0.8728000 
1 1 1   17   27    5 o   2.1640   0.4767   2.9280   0.6889   1.4000   0.6590 1.528000 0.9533000 
1 1 1   17   28   -5 o   1.2280   0.4166   1.2880   0.6065   1.1670   0.5713 0.1209000 0.8332000 
1 1 1   17   28   -2 o   3.5850   0.3649   3.8430   0.4405   3.3270   0.5818 0.5163000 0.7297000 
1 1 1   17   28    1 f   1.8050   0.4653   2.0920   0.6876   1.5180   0.6271 0.5744000 0.9306000 
1 1 1   17   28    4 o   3.3410   0.3932   3.3660   0.5927   3.3150   0.5167 0.5151000E-01 0.7863000 
1 1 1   18    1  -22 o   1.5390   0.5002   1.6090   0.7129   1.4700   0.7018 0.1388000 1.000000 
1 1 1   18    1  -19 o   3.2790   0.5265   3.4080   0.6383   3.1510   0.8376 0.2576000 1.053000 
1 1 1   18    1  -16 o   5.0260   0.3811   4.2450   0.4475   5.8070   0.6170 -1.562000 0.7622000 
1 1 1   18    1  -13 o   3.4570   0.4494   3.4570   0.4494  ?   ?       ?      ? 
1 1 1   18    1  -10 o   9.3780   0.2360   9.4720   0.3421   9.2850   0.3253 0.1872000 0.4720000 
1 1 1   18    1   -7 o   5.0190   0.3593   7.9240   0.2133   2.1130   0.6861 5.811000 0.7185000 
1 1 1   18    1   -4 o   8.4340   0.2141   8.4540   0.1760   8.4140   0.3904 0.3919000E-01 0.4282000 
1 1 1   18    1   -1 o   9.4770   0.1698   9.3550   0.1897   9.6000   0.2816 -0.2450000 0.3395000 
1 1 1   18    1    2 o   4.2160   0.1062  ?   ?    4.2160   0.1062      ?      ? 
1 1 1   18    1    5 o   10.520   0.1744   10.620   0.3005   10.410   0.1771 0.2125000 0.3488000 
1 1 1   18    1    8 o   10.330   0.1960   10.610   0.3228   10.060   0.2223 0.5571000 0.3919000 
1 1 1   18    1   11 o   14.780   0.2114   14.770   0.3493   14.790   0.2383 -0.2097000E-01 0.4229000 
1 1 1   18    1   14 o   17.080   0.3485   16.910   0.5851   17.260   0.3787 -0.3450000 0.6969000 
1 1 1   18    1   17 o   3.4560   0.4524   3.6450   0.7063   3.2660   0.5656 0.3792000 0.9049000 
1 1 1   18    1   20 f   3.6790   0.6607   4.3140   1.0380   3.0440   0.8169 1.270000 1.321000 
1 1 1   18    1   23 o   1.8760   0.5762   2.1370   0.8991   1.6150   0.7207 0.5226000 1.152000 
1 1 1   18    2  -23 o   1.8650   0.5717   1.8350   0.7727   1.8960   0.8427 -0.6183000E-01 1.143000 
1 1 1   18    2  -20 o   2.5610   0.6715   2.5010   0.8068   2.6220   1.0740 -0.1211000 1.343000 
1 1 1   18    2  -17 o   4.5360   0.5613  ?   ?    4.5360   0.5613      ?      ? 
1 1 1   18    2  -14 o   13.630   0.3245   9.2060   0.3095   18.060   0.5704 -8.856000 0.6490000 
1 1 1   18    2   -8 o   5.2320   0.2043   5.5590   0.2621   4.9060   0.3135 0.6533000 0.4086000 
1 1 1   18    2   -5 o   11.220   0.2462   11.070   0.2330   11.370   0.4338 -0.3053000 0.4924000 
1 1 1   18    2   -2 o   12.160   0.1756   12.090   0.2323   12.240   0.2633 -0.1508000 0.3511000 
1 1 1   18    2    1 o   8.9710   0.1710   8.8640   0.2837   9.0780   0.1910 -0.2143000 0.3420000 
1 1 1   18    2    4 o   16.420   0.2440   16.470   0.3570   16.370   0.3328 0.1016000 0.4881000 
1 1 1   18    2    7 o   14.320   0.2284   14.410   0.3359   14.230   0.3097 0.1854000 0.4569000 
1 1 1   18    2   10 o   17.730   0.3279   17.700   0.5803   17.750   0.3053 -0.4916000E-01 0.6557000 
1 1 1   18    2   13 o   17.940   0.3536   17.890   0.5955   17.990   0.3816 -0.9917000E-01 0.7073000 
1 1 1   18    2   16 o   4.1810   0.3658   4.3210   0.5878   4.0410   0.4355 0.2798000 0.7315000 
1 1 1   18    2   19 o   6.5490   0.3391   6.7260   0.5133   6.3720   0.4434 0.3542000 0.6783000 
1 1 1   18    2   22 o   2.1750   0.8135  ?   ?    2.1750   0.8135      ?      ? 
1 1 1   18    3  -21 o   2.1690   0.5907   2.6580   0.8588   1.6800   0.8114 0.9775000 1.181000 
1 1 1   18    3  -18 o   5.2450   0.3448   4.6560   0.4787   5.8330   0.4964 -1.177000 0.6896000 
1 1 1   18    3  -12 o   18.300   0.2310   18.000   0.3248   18.590   0.3285 -0.5899000 0.4619000 
1 1 1   18    3   -9 o   8.6030   0.2195   9.2900   0.3007   7.9160   0.3199 1.373000 0.4390000 
1 1 1   18    3   -6 o   15.260   0.2407   14.980   0.3553   15.550   0.3248 -0.5689000 0.4814000 
1 1 1   18    3   -3 o   21.940   0.2475   22.090   0.3540   21.790   0.3461 0.3025000 0.4951000 
1 1 1   18    3    0 f   6.3410   0.1742   6.3480   0.3025   6.3340   0.1730 0.1458000E-01 0.3485000 
1 1 1   18    3    3 o   15.330   0.1847   15.040   0.2562   15.610   0.2662 -0.5658000 0.3695000 
1 1 1   18    3    6 o   4.8680   0.1551   5.0850   0.2070   4.6520   0.2310 0.4334000 0.3102000 
1 1 1   18    3    9 o   9.5730   0.2003   9.5960   0.3312   9.5490   0.2253 0.4708000E-01 0.4005000 
1 1 1   18    3   12 o   8.2200   0.2551   8.2290   0.4400   8.2110   0.2581 0.1849000E-01 0.5101000 
1 1 1   18    3   15 o   12.150   0.2496   11.570   0.3631   12.730   0.3425 -1.156000 0.4991000 
1 1 1   18    3   18 o   5.4900   0.3781   5.9800   0.5048   5.0000   0.5631 0.9805000 0.7562000 
1 1 1   18    3   21 o   1.9220   0.5770   1.8060   0.8165   2.0380   0.8154 -0.2318000 1.154000 
1 1 1   18    4  -22 o   1.6270   0.5313   1.6740   0.7608   1.5800   0.7419 0.9415000E-01 1.063000 
1 1 1   18    4  -19 o   2.4120   0.6060   2.5110   0.8656   2.3130   0.8483 0.1975000 1.212000 
1 1 1   18    4  -16 o   11.470   0.2652   11.120   0.3896   11.810   0.3599 -0.6889000 0.5304000 
1 1 1   18    4  -13 o   13.950   0.2383   14.050   0.3024   13.860   0.3682 0.1912000 0.4765000 
1 1 1   18    4  -10 o   11.110   0.2272   8.5720   0.3130   13.650   0.3294 -5.077000 0.4544000 
1 1 1   18    4   -7 o   4.4810   0.2160   4.5200   0.3227   4.4420   0.2873 0.7760000E-01 0.4320000 
1 1 1   18    4   -4 o   4.5930   0.2771   4.9360   0.3715   4.2510   0.4114 0.6856000 0.5543000 
1 1 1   18    4   -1 o   17.640   0.2069   17.610   0.2931   17.680   0.2920 -0.6591000E-01 0.4138000 
1 1 1   18    4    2 o   19.410   0.2216   19.400   0.3123   19.420   0.3145 -0.2410000E-01 0.4432000 
1 1 1   18    4    5 o   3.5020   0.1984   3.4700   0.2565   3.5340   0.3029 -0.6400000E-01 0.3969000 
1 1 1   18    4    8 o   2.9890   0.2514   3.0310   0.3295   2.9460   0.3797 0.8533000E-01 0.5028000 
1 1 1   18    4   11 o   11.020   0.2071   11.080   0.3316   10.970   0.2481 0.1052000 0.4141000 
1 1 1   18    4   14 o   5.7660   0.4016   5.8570   0.7141   5.6750   0.3680 0.1819000 0.8033000 
1 1 1   18    4   17 o   1.7570   0.7162  ?   ?    1.7570   0.7162      ?      ? 
1 1 1   18    4   20 o   4.6880   0.4852   4.9370   0.7050   4.4390   0.6667 0.4988000 0.9703000 
1 1 1   18    4   23 o   1.2450   0.4379   1.2880   0.6453   1.2010   0.5921 0.8733000E-01 0.8758000 
1 1 1   18    5  -23 o   1.6780   0.5268   1.9340   0.7932   1.4220   0.6935 0.5116000 1.054000 
1 1 1   18    5  -20 o   4.1950   0.5110   3.7100   0.8161   4.6800   0.6152 -0.9692000 1.022000 
1 1 1   18    5  -17 o   8.8900   0.2858   8.9900   0.4053   8.7910   0.4031 0.1995000 0.5716000 
1 1 1   18    5  -11 o   13.210   0.3157   15.490   0.5349   10.920   0.3353 4.571000 0.6313000 
1 1 1   18    5   -8 f   9.6430   0.1728   9.5780   0.2530   9.7090   0.2353 -0.1303000 0.3455000 
1 1 1   18    5   -5 o   10.530   0.1762   10.820   0.2367   10.240   0.2612 0.5757000 0.3525000 
1 1 1   18    5   -2 o   7.7910   0.2155   7.9160   0.3094   7.6660   0.3001 0.2500000 0.4310000 
1 1 1   18    5    1 o   3.0160   0.2193   1.9310   0.3565   4.1010   0.2556 -2.170000 0.4387000 
1 1 1   18    5    4 o   18.390   0.2388   18.490   0.3020   18.280   0.3701 0.2095000 0.4777000 
1 1 1   18    5    7 o   16.700   0.2026   16.800   0.2862   16.610   0.2868 0.1906000 0.4051000 
1 1 1   18    5   10 o   16.490   0.2065   16.710   0.2914   16.270   0.2926 0.4362000 0.4129000 
1 1 1   18    5   13 o   9.5890   0.2411   9.6420   0.3540   9.5360   0.3274 0.1062000 0.4822000 
1 1 1   18    5   16 o   2.0040   0.5035   2.7450   0.8162   1.2620   0.5898 1.483000 1.007000 
1 1 1   18    5   19 o   3.7710   0.6009   4.2150   0.8066   3.3260   0.8909 0.8891000 1.202000 
1 1 1   18    5   22 o   1.9850   0.5889   1.8750   0.8386   2.0960   0.8271 -0.2202000 1.178000 
1 1 1   18    6  -21 o   1.5190   0.5060   1.3510   0.6532   1.6860   0.7730 -0.3347000 1.012000 
1 1 1   18    6  -18 o   3.8100   0.4991   3.7160   0.7297   3.9030   0.6812 -0.1875000 0.9982000 
1 1 1   18    6  -15 o   8.9560   0.2616   8.2800   0.3546   9.6310   0.3847 -1.351000 0.5232000 
1 1 1   18    6  -12 o   4.9630   0.2864   4.9060   0.4010   5.0210   0.4090 -0.1149000 0.5728000 
1 1 1   18    6   -9 o   18.080   0.2228   18.220   0.3214   17.950   0.3087 0.2737000 0.4456000 
1 1 1   18    6   -6 o   14.320   0.2080   14.490   0.2754   14.150   0.3117 0.3398000 0.4159000 
1 1 1   18    6   -3 o   3.6310   0.2055   3.7510   0.2996   3.5100   0.2815 0.2420000 0.4111000 
1 1 1   18    6    0 o   8.6780   0.1460   8.5050   0.2011   8.8510   0.2116 -0.3454000 0.2919000 
1 1 1   18    6    3 o   6.5350   0.1438   6.6840   0.1969   6.3870   0.2096 0.2967000 0.2875000 
1 1 1   18    6    6 o   10.770   0.1941   10.770   0.3119   10.780   0.2311 -0.4703000E-02 0.3882000 
1 1 1   18    6    9 o   5.7270   0.1800   5.7860   0.2407   5.6680   0.2678 0.1178000 0.3601000 
1 1 1   18    6   12 o   13.670   0.2372   13.630   0.2706   13.700   0.3897 -0.6095000E-01 0.4744000 
1 1 1   18    6   15 o   5.3800   0.3197   5.8330   0.3935   4.9270   0.5040 0.9056000 0.6395000 
1 1 1   18    6   18 o   1.5880   0.5354   1.7370   0.8119   1.4400   0.6982 0.2970000 1.071000 
1 1 1   18    6   21 o   1.5580   0.5154   1.6140   0.7583   1.5010   0.6981 0.1132000 1.031000 
1 1 1   18    7  -22 o   1.5510   0.5420   1.7230   0.8486   1.3790   0.6743 0.3436000 1.084000 
1 1 1   18    7  -19 o   2.5180   0.6200   2.6340   0.8823   2.4010   0.8713 0.2330000 1.240000 
1 1 1   18    7  -16 o   9.0950   0.2775   8.6930   0.3909   9.4980   0.3939 -0.8050000 0.5550000 
1 1 1   18    7  -13 o   11.190   0.2353   10.790   0.3642   11.590   0.2980 -0.8010000 0.4706000 
1 1 1   18    7   -7 o   11.170   0.1941   11.260   0.3052   11.070   0.2397 0.1889000 0.3881000 
1 1 1   18    7   -4 o   10.470   0.2228   10.600   0.3147   10.340   0.3154 0.2539000 0.4456000 
1 1 1   18    7   -1 o   9.7090   0.1848   9.9400   0.2196   9.4770   0.2972 0.4627000 0.3695000 
1 1 1   18    7    2 o   14.970   0.1858   15.300   0.2652   14.640   0.2602 0.6640000 0.3716000 
1 1 1   18    7    5 o   7.0920   0.2004   6.9020   0.2423   7.2810   0.3193 -0.3785000 0.4008000 
1 1 1   18    7    8 o   6.4790   0.1785   6.7130   0.2320   6.2450   0.2713 0.4677000 0.3570000 
1 1 1   18    7   11 o   4.4040   0.2361   4.4950   0.3118   4.3130   0.3545 0.1822000 0.4721000 
1 1 1   18    7   14 o   6.3920   0.2667   6.7780   0.3715   6.0060   0.3828 0.7722000 0.5334000 
1 1 1   18    7   17 o   2.8650   0.5244   3.1150   0.6717   2.6160   0.8055 0.4987000 1.049000 
1 1 1   18    7   20 o   2.0420   0.6168   2.2640   0.9218   1.8200   0.8199 0.4438000 1.234000 
1 1 1   18    8  -20 f   2.4390   0.6183   2.2140   0.8694   2.6650   0.8794 -0.4510000 1.237000 
1 1 1   18    8  -17 o   2.3550   0.6126   2.3080   0.9069   2.4020   0.8238 -0.9360000E-01 1.225000 
1 1 1   18    8  -14 o   6.0360   0.2799   6.0240   0.4265   6.0470   0.3627 -0.2288000E-01 0.5599000 
1 1 1   18    8  -11 o   8.4370   0.2478   8.6830   0.3637   8.1910   0.3367 0.4920000 0.4956000 
1 1 1   18    8   -8 o   22.950   0.2663   23.040   0.3814   22.860   0.3717 0.1812000 0.5326000 
1 1 1   18    8   -5 o   3.8050   0.2353   3.9740   0.3340   3.6360   0.3315 0.3380000 0.4706000 
1 1 1   18    8   -2 o   12.650   0.2038   12.840   0.2505   12.450   0.3216 0.3946000 0.4076000 
1 1 1   18    8    1 o   23.890   0.2672   24.160   0.3812   23.630   0.3745 0.5233000 0.5344000 
1 1 1   18    8    4 o   15.390   0.2993   15.670   0.2731   15.120   0.5327 0.5496000 0.5986000 
1 1 1   18    8    7 o   1.1620   0.3529   1.0130   0.4595   1.3110   0.5358 -0.2981000 0.7059000 
1 1 1   18    8   10 f   8.0040   0.2005   7.9120   0.2674   8.0950   0.2989 -0.1831000 0.4011000 
1 1 1   18    8   13 o   12.370   0.2255   12.680   0.2780   12.070   0.3552 0.6059000 0.4510000 
1 1 1   18    8   16 o   5.3410   0.3108   5.0620   0.4360   5.6200   0.4430 -0.5585000 0.6216000 
1 1 1   18    8   19 o   3.3370   0.5516   3.6340   0.7032   3.0400   0.8501 0.5941000 1.103000 
1 1 1   18    8   22 o   1.7320   0.5601   2.1400   0.9139   1.3230   0.6479 0.8176000 1.120000 
1 1 1   18    9  -21 o   1.5840   0.5150   1.4660   0.6905   1.7020   0.7643 -0.2357000 1.030000 
1 1 1   18    9  -18 o   4.9220   0.4203   5.2610   0.6013   4.5830   0.5873 0.6775000 0.8406000 
1 1 1   18    9  -15 o   4.9580   0.4088   4.8000   0.5849   5.1150   0.5712 -0.3144000 0.8176000 
1 1 1   18    9  -12 o   2.0820   0.5498   2.0990   0.7983   2.0660   0.7563 0.3204000E-01 1.100000 
1 1 1   18    9   -9 o   14.930   0.3628   8.8860   0.3599   20.970   0.6300 -12.08000 0.7256000 
1 1 1   18    9   -6 f   9.8110   0.2206   9.2850   0.3289   10.340   0.2942 -1.052000 0.4412000 
1 1 1   18    9   -3 o   23.220   0.2634   23.290   0.3738   23.150   0.3711 0.1396000 0.5268000 
1 1 1   18    9    3 o   8.3550   0.2633   8.3550   0.2633  ?   ?       ?      ? 
1 1 1   18    9    6 o   14.890   0.1921   14.860   0.2685   14.920   0.2748 -0.5349000E-01 0.3842000 
1 1 1   18    9    9 o   4.9740   0.2321   5.1050   0.3018   4.8440   0.3528 0.2610000 0.4643000 
1 1 1   18    9   12 o   3.6820   0.5922  ?   ?    3.6820   0.5922      ?      ? 
1 1 1   18    9   15 f   8.1570   0.2682   8.0660   0.3182   8.2490   0.4319 -0.1831000 0.5364000 
1 1 1   18    9   18 o   3.0120   0.5835   2.3430   0.8891   3.6810   0.7559 -1.337000 1.167000 
1 1 1   18    9   21 o   1.3460   0.4599   1.3600   0.6500   1.3320   0.6507 0.2858000E-01 0.9197000 
1 1 1   18   10  -19 o   2.0140   0.5704   2.3600   0.8674   1.6680   0.7408 0.6924000 1.141000 
1 1 1   18   10  -16 o   2.7330   0.6447   3.2170   1.0180   2.2490   0.7909 0.9688000 1.289000 
1 1 1   18   10  -13 o   8.8160   0.2907   8.3120   0.4360   9.3200   0.3845 -1.009000 0.5813000 
1 1 1   18   10  -10 o   10.360   0.2013   10.260   0.2969   10.460   0.2720 -0.1977000 0.4026000 
1 1 1   18   10   -7 o   12.100   0.2276   11.950   0.3366   12.240   0.3063 -0.2932000 0.4551000 
1 1 1   18   10   -4 o   8.0750   0.2058   7.7740   0.3323   8.3760   0.2430 -0.6018000 0.4117000 
1 1 1   18   10   -1 o   7.4900   0.3301  ?   ?    7.4900   0.3301      ?      ? 
1 1 1   18   10    2 o   13.170   0.2103   13.130   0.2524   13.210   0.3366 -0.7846000E-01 0.4207000 
1 1 1   18   10    5 o   10.610   0.2094   10.400   0.3414   10.830   0.2426 -0.4240000 0.4188000 
1 1 1   18   10    8 o   7.0390   0.1859   6.8850   0.2511   7.1920   0.2743 -0.3061000 0.3719000 
1 1 1   18   10   11 o   5.7250   0.3398   5.7250   0.3398  ?   ?       ?      ? 
1 1 1   18   10   14 o   6.3110   0.3009   6.0880   0.3479   6.5340   0.4910 -0.4455000 0.6017000 
1 1 1   18   10   17 o   3.2510   0.5397   3.6480   0.6074   2.8530   0.8924 0.7950000 1.079000 
1 1 1   18   10   20 o   1.6670   0.5392   1.5330   0.7300   1.8020   0.7937 -0.2688000 1.078000 
1 1 1   18   11  -20 o   1.5630   0.5045   1.6960   0.7444   1.4300   0.6811 0.2665000 1.009000 
1 1 1   18   11  -17 o   4.6300   0.4628   3.8840   0.7908   5.3760   0.4809 -1.493000 0.9256000 
1 1 1   18   11  -14 o   3.1400   0.5352   3.0870   0.8197   3.1930   0.6882 -0.1068000 1.070000 
1 1 1   18   11  -11 o   6.8320   0.2977   6.6470   0.4557   7.0170   0.3832 -0.3706000 0.5954000 
1 1 1   18   11   -8 o   12.780   0.2540   13.110   0.3741   12.450   0.3436 0.6584000 0.5079000 
1 1 1   18   11   -5 o   14.890   0.2191   14.650   0.2841   15.130   0.3335 -0.4769000 0.4382000 
1 1 1   18   11   -2 o   8.9800   0.2320   9.0810   0.3389   8.8790   0.3169 0.2020000 0.4640000 
1 1 1   18   11    1 o   11.200   0.1990   11.260   0.3149   11.140   0.2434 0.1221000 0.3981000 
1 1 1   18   11    4 o   11.160   0.3031  ?   ?    11.160   0.3031      ?      ? 
1 1 1   18   11    7 o   6.5030   0.1892   6.4460   0.2620   6.5600   0.2730 -0.1140000 0.3784000 
1 1 1   18   11   10 o   4.5240   0.2898   4.6460   0.3648   4.4020   0.4504 0.2439000 0.5796000 
1 1 1   18   11   13 o   3.3770   0.5383   3.1790   0.5925   3.5750   0.8989 -0.3962000 1.077000 
1 1 1   18   11   16 o   6.4030   0.3218   6.3590   0.3859   6.4470   0.5150 -0.8752000E-01 0.6435000 
1 1 1   18   11   19 o   3.2940   0.5669   3.7060   0.6899   2.8810   0.8998 0.8251000 1.134000 
1 1 1   18   12  -18 o   2.7610   0.5555   2.0830   0.8411   3.4380   0.7257 -1.355000 1.111000 
1 1 1   18   12  -15 o   2.5450   0.7412   2.1350   0.9172   2.9540   1.1650 -0.8189000 1.482000 
1 1 1   18   12  -12 o   9.5600   0.2227   9.5550   0.3319   9.5660   0.2971 -0.1071000E-01 0.4454000 
1 1 1   18   12   -9 o   3.3730   0.6487  ?   ?    3.3730   0.6487      ?      ? 
1 1 1   18   12   -6 o   8.4540   0.2105   8.2760   0.2792   8.6310   0.3150 -0.3553000 0.4209000 
1 1 1   18   12   -3 o   5.4070   0.2333   5.5490   0.3069   5.2660   0.3515 0.2832000 0.4666000 
1 1 1   18   12    0 o   14.920   0.3212   14.920   0.3212  ?   ?       ?      ? 
1 1 1   18   12    3 o   9.0970   0.1982   8.5630   0.2850   9.6310   0.2755 -1.068000 0.3964000 
1 1 1   18   12    6 o   13.200   0.1894   13.290   0.2657   13.100   0.2699 0.1982000 0.3788000 
1 1 1   18   12    9 o   11.290   0.1865   11.490   0.2544   11.100   0.2728 0.3929000 0.3731000 
1 1 1   18   12   12 o   13.330   0.2457   13.610   0.3268   13.060   0.3670 0.5533000 0.4914000 
1 1 1   18   12   15 o   2.9540   0.5243   1.8350   0.7590   4.0720   0.7234 -2.237000 1.049000 
1 1 1   18   12   18 o   4.0120   0.5001   4.5640   0.5631   3.4600   0.8267 1.104000 1.000000 
1 1 1   18   13  -19 o   3.0510   0.5881   3.5140   0.8072   2.5890   0.8557 0.9256000 1.176000 
1 1 1   18   13  -16 o   2.9030   0.6056   3.1140   0.9038   2.6910   0.8065 0.4232000 1.211000 
1 1 1   18   13  -13 o   8.0610   0.2634   8.2690   0.3887   7.8520   0.3557 0.4167000 0.5269000 
1 1 1   18   13  -10 o   7.8280   0.2393   7.7630   0.3692   7.8940   0.3046 -0.1310000 0.4786000 
1 1 1   18   13   -7 o   1.9370   0.5143   2.3570   0.7908   1.5170   0.6579 0.8400000 1.029000 
1 1 1   18   13   -4 o   13.120   0.1938   13.240   0.2750   13.000   0.2731 0.2422000 0.3876000 
1 1 1   18   13   -1 o   12.390   0.2166   12.600   0.2604   12.170   0.3462 0.4254000 0.4332000 
1 1 1   18   13    2 o   13.690   0.2127   13.050   0.3217   14.320   0.2784 -1.271000 0.4255000 
1 1 1   18   13    5 o   10.540   0.2034   10.830   0.3146   10.250   0.2581 0.5758000 0.4069000 
1 1 1   18   13    8 o   4.0090   0.2943   4.3540   0.3841   3.6640   0.4460 0.6895000 0.5886000 
1 1 1   18   13   11 o   12.160   0.2052   12.080   0.2843   12.240   0.2959 -0.1620000 0.4103000 
1 1 1   18   13   14 f   6.6810   0.3145   7.4590   0.3762   5.9030   0.5040 1.556000 0.6289000 
1 1 1   18   13   17 o   2.8650   0.6312   2.2320   0.7924   3.4990   0.9828 -1.267000 1.262000 
1 1 1   18   13   20 o   1.2970   0.4521   1.2890   0.6382   1.3060   0.6404 -0.1675000E-01 0.9041000 
1 1 1   18   14  -17 o   3.8620   0.5185   2.7110   0.8993   5.0140   0.5164 -2.303000 1.037000 
1 1 1   18   14  -14 o   3.0480   0.6747   2.6980   0.8710   3.3980   1.0310 -0.7001000 1.349000 
1 1 1   18   14  -11 o   2.2680   0.5127   1.7140   0.7608   2.8220   0.6874 -1.107000 1.025000 
1 1 1   18   14   -8 o   4.3220   0.5275  ?   ?    4.3220   0.5275      ?      ? 
1 1 1   18   14   -5 o   12.870   0.1975   12.940   0.2845   12.800   0.2740 0.1363000 0.3950000 
1 1 1   18   14   -2 o   17.960   0.2863   17.620   0.3998   18.310   0.4098 -0.6939000 0.5726000 
1 1 1   18   14    1 o   7.6630   0.1800   7.5290   0.2434   7.7980   0.2652 -0.2689000 0.3600000 
1 1 1   18   14    4 o   9.2700   0.2036   9.4200   0.2517   9.1200   0.3201 0.2999000 0.4072000 
1 1 1   18   14    7 o   3.4840   0.3851   3.7560   0.5203   3.2120   0.5679 0.5446000 0.7702000 
1 1 1   18   14   10 o   14.740   0.2464   14.690   0.3828   14.800   0.3102 -0.1066000 0.4927000 
1 1 1   18   14   13 o   7.1330   0.3367   7.0450   0.3810   7.2200   0.5553 -0.1745000 0.6734000 
1 1 1   18   14   16 o   2.2430   0.5951   2.2020   0.7821   2.2840   0.8972 -0.8153000E-01 1.190000 
1 1 1   18   14   19 o   1.0580   0.3773   1.1470   0.5690   0.9697   0.4954 0.1772000 0.7545000 
1 1 1   18   15  -18 o   2.1870   0.5290   1.4230   0.6739   2.9500   0.8156 -1.527000 1.058000 
1 1 1   18   15  -15 o   4.4870   0.5038   4.5530   0.6411   4.4200   0.7773 0.1320000 1.008000 
1 1 1   18   15  -12 o   8.6710   0.2988   8.4050   0.5007   8.9370   0.3261 -0.5320000 0.5975000 
1 1 1   18   15   -9 o   8.7170   0.2244   8.6530   0.3281   8.7820   0.3061 -0.1284000 0.4487000 
1 1 1   18   15   -6 o   5.4320   0.4478   5.4880   0.3933   5.3770   0.8046 0.1115000 0.8956000 
1 1 1   18   15   -3 o   16.810   0.2510   16.580   0.3092   17.040   0.3955 -0.4605000 0.5020000 
1 1 1   18   15    0 o   11.820   0.2197   11.920   0.2619   11.730   0.3528 0.1947000 0.4394000 
1 1 1   18   15    3 o   9.7770   0.2065   9.3770   0.3162   10.180   0.2658 -0.8001000 0.4131000 
1 1 1   18   15    6 o   4.8350   0.3056   4.8730   0.4714   4.7970   0.3889 0.7593000E-01 0.6111000 
1 1 1   18   15    9 o   15.670   0.2512   16.010   0.3044   15.330   0.3997 0.6887000 0.5024000 
1 1 1   18   15   12 o   7.5720   0.4908  ?   ?    7.5720   0.4908      ?      ? 
1 1 1   18   15   15 o   1.7130   0.5336   1.4440   0.6619   1.9830   0.8372 -0.5392000 1.067000 
1 1 1   18   15   18 o   1.2730   0.4403   1.2440   0.6089   1.3010   0.6361 -0.5647000E-01 0.8806000 
1 1 1   18   16  -16 o   3.8840   0.5437   2.6930   0.9583   5.0740   0.5140 -2.381000 1.087000 
1 1 1   18   16  -13 o   3.2850   0.5648   2.9300   0.9254   3.6410   0.6479 -0.7116000 1.130000 
1 1 1   18   16  -10 o   8.0290   0.2557   7.8600   0.3826   8.1970   0.3392 -0.3371000 0.5114000 
1 1 1   18   16   -7 o   2.7010   0.4946   3.9690   0.7534   1.4340   0.6410 2.535000 0.9892000 
1 1 1   18   16   -4 o   15.250   0.2467   14.980   0.3023   15.510   0.3900 -0.5329000 0.4934000 
1 1 1   18   16   -1 o   9.5530   0.1882   9.5760   0.2619   9.5310   0.2704 0.4576000E-01 0.3765000 
1 1 1   18   16    2 f   9.8760   0.1818   9.8590   0.2495   9.8940   0.2644 -0.3441000E-01 0.3636000 
1 1 1   18   16    5 o   7.4440   0.2298   7.6000   0.3486   7.2880   0.2995 0.3124000 0.4596000 
1 1 1   18   16   11 o   5.6500   0.2989   5.9650   0.3759   5.3350   0.4649 0.6297000 0.5979000 
1 1 1   18   16   14 o   6.1410   0.3574   5.4530   0.4433   6.8290   0.5607 -1.376000 0.7148000 
1 1 1   18   16   17 o   2.0190   0.5698   2.2700   0.8179   1.7680   0.7936 0.5026000 1.140000 
1 1 1   18   17  -17 o   3.0910   0.5262   2.0740   0.8224   4.1080   0.6567 -2.034000 1.052000 
1 1 1   18   17  -14 f   2.8840   0.5815   2.3490   0.8988   3.4180   0.7382 -1.069000 1.163000 
1 1 1   18   17  -11 o   1.9820   0.8710   1.9820   0.8710  ?   ?       ?      ? 
1 1 1   18   17   -8 o   10.170   0.2627   10.380   0.3264   9.9510   0.4117 0.4306000 0.5254000 
1 1 1   18   17   -5 o   7.8580   0.2826   7.6870   0.4000   8.0290   0.3994 -0.3420000 0.5653000 
1 1 1   18   17   -2 o   7.8250   0.2043   7.9020   0.2827   7.7490   0.2950 0.1533000 0.4086000 
1 1 1   18   17    1 o   19.780   0.2420   20.130   0.3446   19.420   0.3398 0.7105000 0.4840000 
1 1 1   18   17    4 o   13.370   0.2277   13.410   0.2783   13.340   0.3605 0.6386000E-01 0.4554000 
1 1 1   18   17    7 o   4.8610   0.4485   4.8610   0.4485  ?   ?       ?      ? 
1 1 1   18   17   10 o   5.2520   0.3171   5.6380   0.4261   4.8660   0.4696 0.7719000 0.6341000 
1 1 1   18   17   13 o   6.3960   0.3998   7.0560   0.4547   5.7370   0.6577 1.319000 0.7996000 
1 1 1   18   17   16 o   1.6340   0.5475   1.6090   0.7529   1.6590   0.7950 -0.5025000E-01 1.095000 
1 1 1   18   18  -15 o   2.5470   0.6386   2.1360   0.8418   2.9570   0.9604 -0.8208000 1.277000 
1 1 1   18   18  -12 o   3.7630   0.4956   3.9010   0.7440   3.6260   0.6551 0.2744000 0.9913000 
1 1 1   18   18   -9 o   3.1750   0.5505   2.7800   0.8891   3.5690   0.6494 -0.7886000 1.101000 
1 1 1   18   18   -6 o   8.3740   0.2650   8.5440   0.3213   8.2030   0.4216 0.3407000 0.5300000 
1 1 1   18   18   -3 o   8.6500   0.2509   9.0790   0.2833   8.2210   0.4142 0.8580000 0.5018000 
1 1 1   18   18    0 o   4.1900   0.2936   4.3000   0.3820   4.0810   0.4460 0.2196000 0.5872000 
1 1 1   18   18    3 o   10.220   0.1977   10.210   0.2722   10.230   0.2867 -0.1990000E-01 0.3954000 
1 1 1   18   18    6 o   5.7250   0.3682   5.7250   0.3682  ?   ?       ?      ? 
1 1 1   18   18    9 o   3.8850   0.4285   4.0570   0.5397   3.7130   0.6658 0.3441000 0.8571000 
1 1 1   18   18   12 o   3.5190   0.4758   3.9420   0.5651   3.0950   0.7655 0.8475000 0.9515000 
1 1 1   18   18   15 o   4.4990   0.5745   5.5080   0.4823   3.4900   1.0430 2.018000 1.149000 
1 1 1   18   19  -16 o   1.7830   0.5496   1.6090   0.7630   1.9580   0.7913 -0.3494000 1.099000 
1 1 1   18   19  -13 o   3.1560   0.5746   2.5240   0.9642   3.7880   0.6254 -1.264000 1.149000 
1 1 1   18   19  -10 f   6.3160   0.3239   5.9810   0.5047   6.6510   0.4060 -0.6705000 0.6477000 
1 1 1   18   19   -7 o   8.1870   0.3118   8.0870   0.4155   8.2880   0.4651 -0.2013000 0.6236000 
1 1 1   18   19   -4 o   2.0220   0.5093   1.4810   0.6496   2.5630   0.7845 -1.082000 1.019000 
1 1 1   18   19   -1 o   18.820   0.2738   19.000   0.3385   18.650   0.4304 0.3567000 0.5476000 
1 1 1   18   19    2 o   3.3540   0.3769   2.7030   0.5959   4.0050   0.4617 -1.302000 0.7538000 
1 1 1   18   19    5 o   5.8560   0.3363   5.6460   0.4877   6.0660   0.4630 -0.4199000 0.6725000 
1 1 1   18   19    8 f   3.4160   0.4850   4.0260   0.5922   2.8060   0.7683 1.220000 0.9701000 
1 1 1   18   19   11 f   6.9750   0.2696   7.4210   0.3510   6.5280   0.4094 0.8936000 0.5392000 
1 1 1   18   19   14 f   2.1080   0.5377   2.6950   0.8134   1.5220   0.7036 1.174000 1.075000 
1 1 1   18   20  -14 o   1.6460   0.4987   2.1350   0.8271   1.1570   0.5574 0.9779000 0.9974000 
1 1 1   18   20  -11 o   3.2740   0.5396   3.1460   0.8309   3.4030   0.6886 -0.2572000 1.079000 
1 1 1   18   20   -8 o   2.4030   0.6126   1.8900   0.8491   2.9150   0.8832 -1.025000 1.225000 
1 1 1   18   20   -5 o   8.4690   0.3373   7.8710   0.5796   9.0680   0.3450 -1.197000 0.6745000 
1 1 1   18   20   -2 o   9.2120   0.2544   8.9890   0.3903   9.4340   0.3264 -0.4450000 0.5088000 
1 1 1   18   20    1 o   1.3890   0.4543   1.0710   0.5143   1.7080   0.7491 -0.6369000 0.9087000 
1 1 1   18   20    4 o   2.5270   0.6198   2.8010   0.8735   2.2520   0.8796 0.5485000 1.240000 
1 1 1   18   20    7 o   6.0990   0.2985   6.5390   0.3510   5.6580   0.4830 0.8810000 0.5970000 
1 1 1   18   20   10 o   1.6490   0.5053   1.6700   0.7092   1.6270   0.7199 0.4292000E-01 1.011000 
1 1 1   18   20   13 o   1.5140   0.5091   1.7290   0.7920   1.2990   0.6400 0.4306000 1.018000 
1 1 1   18   21  -12 o   5.0010   0.3740   4.7850   0.5843   5.2170   0.4671 -0.4318000 0.7481000 
1 1 1   18   21   -9 o   4.3400   0.4277   3.8990   0.6832   4.7810   0.5149 -0.8821000 0.8555000 
1 1 1   18   21   -6 o   3.4120   0.5012   3.3560   0.6540   3.4680   0.7595 -0.1126000 1.002000 
1 1 1   18   21   -3 o   3.4880   0.4759   3.9550   0.5417   3.0210   0.7826 0.9338000 0.9518000 
1 1 1   18   21    0 f   7.4770   0.2393   7.3390   0.3309   7.6150   0.3458 -0.2764000 0.4786000 
1 1 1   18   21    3 f   9.2950   0.2679   9.0690   0.3259   9.5220   0.4254 -0.4532000 0.5359000 
1 1 1   18   21    6 o   2.9640   0.5498   3.8130   0.7563   2.1150   0.7982 1.697000 1.100000 
1 1 1   18   21    9 o   6.1120   0.3537   6.1190   0.4079   6.1050   0.5779 0.1472000E-01 0.7073000 
1 1 1   18   21   12 o   1.5110   0.5000   1.6130   0.7558   1.4090   0.6547 0.2036000 0.9999000 
1 1 1   18   22  -13 o   2.2150   0.5323   1.7010   0.7284   2.7300   0.7765 -1.029000 1.065000 
1 1 1   18   22  -10 o   3.3370   0.5469   3.7350   0.7009   2.9380   0.8398 0.7969000 1.094000 
1 1 1   18   22   -7 o   5.0150   0.4494   5.7020   0.4325   4.3290   0.7879 1.373000 0.8988000 
1 1 1   18   22   -4 o   8.0490   0.2450   7.9310   0.3317   8.1680   0.3606 -0.2369000 0.4899000 
1 1 1   18   22   -1 o   10.690   0.2346   10.400   0.2940   10.990   0.3656 -0.5920000 0.4692000 
1 1 1   18   22    2 o   5.6390   0.3055   5.9190   0.3736   5.3580   0.4835 0.5612000 0.6110000 
1 1 1   18   22    5 o   4.4860   0.4644   4.8880   0.6083   4.0840   0.7019 0.8034000 0.9288000 
1 1 1   18   22    8 o   4.3250   0.5125   5.2060   0.6031   3.4430   0.8287 1.764000 1.025000 
1 1 1   18   22   11 o   1.9800   0.5408   1.7060   0.7278   2.2530   0.8002 -0.5472000 1.082000 
1 1 1   18   23  -11 o   1.4970   0.4731   1.4140   0.6600   1.5800   0.6780 -0.1657000 0.9462000 
1 1 1   18   23   -8 o   6.8360   0.3345   6.7510   0.5482   6.9210   0.3834 -0.1700000 0.6690000 
1 1 1   18   23   -5 o   4.3970   0.3840   3.8800   0.5711   4.9150   0.5134 -1.034000 0.7679000 
1 1 1   18   23   -2 o   10.360   0.2174   10.380   0.2948   10.340   0.3196 0.3522000E-01 0.4348000 
1 1 1   18   23    1 o   7.4280   0.2675   7.5030   0.3130   7.3530   0.4338 0.1505000 0.5349000 
1 1 1   18   23    4 o   2.2290   0.5891   2.7500   0.8963   1.7080   0.7647 1.043000 1.178000 
1 1 1   18   23    7 f   3.8330   0.4265   4.1690   0.5327   3.4970   0.6663 0.6718000 0.8531000 
1 1 1   18   23   10 o   2.1280   0.5497   2.4200   0.8092   1.8360   0.7443 0.5841000 1.099000 
1 1 1   18   24   -9 o   2.3410   0.5654   2.5860   0.8487   2.0960   0.7471 0.4901000 1.131000 
1 1 1   18   24   -6 o   1.9580   0.5213   2.3350   0.7477   1.5810   0.7266 0.7543000 1.043000 
1 1 1   18   24   -3 o   6.8000   0.3020   7.3780   0.4179   6.2220   0.4360 1.157000 0.6039000 
1 1 1   18   24    0 o   9.7530   0.2240   9.8610   0.3043   9.6450   0.3288 0.2160000 0.4480000 
1 1 1   18   24    3 o   3.3610   0.4428   3.6620   0.5774   3.0610   0.6715 0.6008000 0.8856000 
1 1 1   18   24    6 o   1.3760   0.4473   1.3040   0.6109   1.4470   0.6537 -0.1435000 0.8947000 
1 1 1   18   24    9 o   3.5400   0.4615   4.0140   0.5880   3.0650   0.7115 0.9489000 0.9230000 
1 1 1   18   25   -7 o   2.2020   0.4644   3.0410   0.6485   1.3630   0.6648 1.678000 0.9287000 
1 1 1   18   25   -4 o   2.5180   0.5226   1.9200   0.7224   3.1160   0.7553 -1.196000 1.045000 
1 1 1   18   25   -1 o   6.5020   0.2550   6.3890   0.3453   6.6150   0.3754 -0.2260000 0.5100000 
1 1 1   18   25    2 o   4.3710   0.3175   4.4740   0.4255   4.2690   0.4713 0.2044000 0.6350000 
1 1 1   18   25    5 o   3.2030   0.5235   3.4320   0.7995   2.9750   0.6760 0.4569000 1.047000 
1 1 1   18   25    8 f   1.6180   0.4800   1.9730   0.7563   1.2630   0.5911 0.7101000 0.9599000 
1 1 1   18   26   -8 o   1.4990   0.5244   1.4590   0.7226   1.5390   0.7601 -0.8031000E-01 1.049000 
1 1 1   18   26   -5 o   5.6450   0.2893   6.0340   0.3440   5.2560   0.4653 0.7780000 0.5787000 
1 1 1   18   26   -2 o   3.0270   0.4553   3.0780   0.5759   2.9770   0.7052 0.1011000 0.9105000 
1 1 1   18   26    1 o   4.0690   0.3311   4.6170   0.4099   3.5210   0.5202 1.095000 0.6623000 
1 1 1   18   26    4 o   2.3720   0.5377   2.6040   0.7166   2.1400   0.8018 0.4638000 1.075000 
1 1 1   18   26    7 o   1.5330   0.4694   1.7160   0.7178   1.3510   0.6052 0.3650000 0.9389000 
1 1 1   18   27   -3 o   2.0080   0.4927   1.8730   0.6656   2.1430   0.7267 -0.2696000 0.9855000 
1 1 1   18   27    0 o   4.6830   0.2967   4.6430   0.4134   4.7240   0.4257 -0.8164000E-01 0.5934000 
1 1 1   18   27    3 o   3.2960   0.4033   3.6360   0.5607   2.9550   0.5797 0.6810000 0.8065000 
1 1 1   19    1  -21 o   1.7750   0.7413   1.7750   0.7413  ?   ?       ?      ? 
1 1 1   19    1  -18 o   2.7560   0.5542   2.8460   0.7186   2.6670   0.8439 0.1788000 1.108000 
1 1 1   19    1  -15 o   7.3220   0.3120   7.3220   0.3120  ?   ?       ?      ? 
1 1 1   19    1  -12 o   11.260   0.2753   9.5190   0.2425   13.000   0.4943 -3.483000 0.5506000 
1 1 1   19    1   -9 o   8.3100   0.2027   8.3840   0.2386   8.2360   0.3278 0.1476000 0.4054000 
1 1 1   19    1   -6 o   10.350   0.1835   10.480   0.1930   10.210   0.3122 0.2756000 0.3670000 
1 1 1   19    1   -3 o   4.5150   0.1597   4.5150   0.1597  ?   ?       ?      ? 
1 1 1   19    1    0 o   7.2560   0.2483   6.9390   0.3972   7.5740   0.2979 -0.6352000 0.4965000 
1 1 1   19    1    3 o   10.370   0.2045   10.260   0.2956   10.480   0.2826 -0.2180000 0.4090000 
1 1 1   19    1    6 o   6.6860   0.2682   6.7410   0.5116   6.6310   0.1614 0.1098000 0.5365000 
1 1 1   19    1    9 o   7.6480   0.1982   7.6490   0.3485   7.6470   0.1889 0.1587000E-02 0.3964000 
1 1 1   19    1   12 o   14.320   0.2143   14.130   0.3536   14.510   0.2421 -0.3838000 0.4285000 
1 1 1   19    1   15 o   15.250   0.3841   15.250   0.3841  ?   ?       ?      ? 
1 1 1   19    1   18 o   6.5640   0.3228   6.6890   0.5028   6.4390   0.4049 0.2503000 0.6455000 
1 1 1   19    1   21 o   1.7890   0.5551   1.9890   0.8662   1.5890   0.6945 0.4003000 1.110000 
1 1 1   19    2  -22 o   1.8610   0.5709   1.5800   0.7226   2.1430   0.8840 -0.5633000 1.142000 
1 1 1   19    2  -19 o   6.1690   0.3293   6.2740   0.4093   6.0650   0.5159 0.2088000 0.6585000 
1 1 1   19    2  -16 o   8.5510   0.3173   6.6010   0.3593   10.500   0.5231 -3.898000 0.6346000 
1 1 1   19    2  -13 o   8.7640   0.2184   8.7830   0.2713   8.7450   0.3423 0.3820000E-01 0.4368000 
1 1 1   19    2  -10 o   4.6930   0.2680   4.8460   0.3742   4.5390   0.3838 0.3067000 0.5360000 
1 1 1   19    2   -7 o   20.850   0.2423   20.920   0.3435   20.780   0.3417 0.1420000 0.4846000 
1 1 1   19    2   -4 f   16.210   0.2194   16.100   0.2794   16.330   0.3382 -0.2374000 0.4387000 
1 1 1   19    2   -1 o   7.7770   0.1330   7.9550   0.1960   7.5980   0.1799 0.3565000 0.2660000 
1 1 1   19    2    2 f   11.220   0.1955   10.930   0.2980   11.510   0.2531 -0.5799000 0.3909000 
1 1 1   19    2    5 o   13.680   0.2071   13.650   0.3306   13.720   0.2496 -0.6834000E-01 0.4143000 
1 1 1   19    2    8 o   6.7000   0.2081   6.5150   0.3650   6.8860   0.2000 -0.3712000 0.4162000 
1 1 1   19    2   11 o   8.8850   0.1965   8.9600   0.3270   8.8100   0.2180 0.1502000 0.3930000 
1 1 1   19    2   14 o   1.8810   0.5066   1.9020   0.7595   1.8590   0.6707 0.4325000E-01 1.013000 
1 1 1   19    2   17 o   3.6840   0.6216   4.4390   1.0350   2.9290   0.6883 1.510000 1.243000 
1 1 1   19    2   20 o   5.8670   0.5440   6.3510   0.9341   5.3840   0.5577 0.9667000 1.088000 
1 1 1   19    2   23 o   1.5060   0.5050   1.4800   0.7201   1.5310   0.7083 -0.5113000E-01 1.010000 
1 1 1   19    3  -23 o   1.3880   0.4685   1.5110   0.6925   1.2640   0.6310 0.2472000 0.9369000 
1 1 1   19    3  -20 o   7.0740   0.4524   7.3640   0.4326   6.7840   0.7948 0.5795000 0.9049000 
1 1 1   19    3  -17 o   9.0210   0.3995  ?   ?    9.0210   0.3995      ?      ? 
1 1 1   19    3  -14 o   13.800   0.3675   13.800   0.3675  ?   ?       ?      ? 
1 1 1   19    3  -11 o   11.710   0.3398  ?   ?    11.710   0.3398      ?      ? 
1 1 1   19    3   -8 o   9.4700   0.1723   9.7260   0.2418   9.2150   0.2455 0.5107000 0.3446000 
1 1 1   19    3   -5 o   7.9020   0.2598   7.5460   0.4706   8.2570   0.2200 -0.7107000 0.5195000 
1 1 1   19    3   -2 o   6.7510   0.1382   7.0030   0.2095   6.4990   0.1803 0.5039000 0.2765000 
1 1 1   19    3    1 o   13.980   0.2078   13.840   0.3313   14.110   0.2511 -0.2703000 0.4157000 
1 1 1   19    3    4 o   7.2140   0.1432   7.3170   0.2061   7.1110   0.1990 0.2062000 0.2865000 
1 1 1   19    3    7 o   8.1450   0.1920   8.1430   0.3154   8.1460   0.2189 -0.2861000E-02 0.3839000 
1 1 1   19    3   10 o   12.410   0.2089   12.440   0.3315   12.390   0.2543 0.5235000E-01 0.4178000 
1 1 1   19    3   13 o   13.590   0.2519   13.670   0.3624   13.520   0.3499 0.1552000 0.5038000 
1 1 1   19    3   16 o   5.4800   0.4392   6.8740   0.4526   4.0860   0.7529 2.788000 0.8785000 
1 1 1   19    3   19 o   6.5050   0.4365   6.6110   0.7304   6.4000   0.4780 0.2118000 0.8729000 
1 1 1   19    3   22 o   1.5210   0.5068   1.5440   0.7425   1.4980   0.6899 0.4622000E-01 1.014000 
1 1 1   19    4  -21 o   5.4670   0.5980   5.5140   0.6804   5.4210   0.9835 0.9343000E-01 1.196000 
1 1 1   19    4  -18 o   3.3900   0.5744   3.5940   0.8259   3.1870   0.7985 0.4075000 1.149000 
1 1 1   19    4  -15 o   3.4010   0.4846   3.3240   0.7277   3.4770   0.6402 -0.1538000 0.9692000 
1 1 1   19    4  -12 o   17.180   0.3203   17.180   0.3203  ?   ?       ?      ? 
1 1 1   19    4   -9 o   5.1010   0.3084   4.1660   0.5537   6.0370   0.2717 -1.871000 0.6167000 
1 1 1   19    4   -6 o   13.140   0.1986   13.400   0.3093   12.890   0.2493 0.5077000 0.3972000 
1 1 1   19    4   -3 o   8.7000   0.3071   8.7000   0.3071  ?   ?       ?      ? 
1 1 1   19    4    0 o   5.6260   0.1328   5.5340   0.1845   5.7170   0.1910 -0.1826000 0.2655000 
1 1 1   19    4    3 o   7.9620   0.1500   7.9150   0.1871   8.0080   0.2345 -0.9256000E-01 0.3000000 
1 1 1   19    4    6 o   9.4430   0.1539   9.5210   0.2125   9.3650   0.2227 0.1558000 0.3078000 
1 1 1   19    4    9 o   14.250   0.1878   14.240   0.2643   14.260   0.2669 -0.1534000E-01 0.3756000 
1 1 1   19    4   12 f   6.5170   0.2357   6.7810   0.3774   6.2520   0.2827 0.5292000 0.4715000 
1 1 1   19    4   15 o   6.0080   0.2977   6.2110   0.4409   5.8050   0.4002 0.4060000 0.5955000 
1 1 1   19    4   18 o   1.7640   0.5273   1.4340   0.6868   2.0940   0.8003 -0.6597000 1.055000 
1 1 1   19    4   21 o   3.1030   0.6035   4.0450   0.8743   2.1620   0.8320 1.883000 1.207000 
1 1 1   19    5  -22 o   1.8010   0.5548   1.3330   0.6487   2.2680   0.9003 -0.9349000 1.110000 
1 1 1   19    5  -19 o   2.8500   0.6996   2.9180   0.9703   2.7830   1.0080 0.1345000 1.399000 
1 1 1   19    5  -16 o   5.9930   0.3301   5.9660   0.4803   6.0210   0.4530 -0.5497000E-01 0.6602000 
1 1 1   19    5  -10 o   9.4810   0.2189   9.8960   0.2724   9.0670   0.3428 0.8290000 0.4379000 
1 1 1   19    5   -7 o   15.180   0.2563   15.220   0.3650   15.140   0.3599 0.8762000E-01 0.5126000 
1 1 1   19    5   -4 o   1.6490   0.4708   1.8100   0.6680   1.4880   0.6637 0.3222000 0.9417000 
1 1 1   19    5   -1 o   18.440   0.2160   18.450   0.3052   18.440   0.3058 0.7309000E-02 0.4320000 
1 1 1   19    5    2 o   8.7050   0.1568   8.9590   0.2001   8.4500   0.2415 0.5097000 0.3136000 
1 1 1   19    5    5 o   16.080   0.1971   16.220   0.2780   15.950   0.2796 0.2728000 0.3943000 
1 1 1   19    5    8 o   9.6600   0.1637   9.5920   0.2297   9.7290   0.2334 -0.1364000 0.3275000 
1 1 1   19    5   11 o   6.6900   0.2034   6.6070   0.2803   6.7720   0.2949 -0.1658000 0.4068000 
1 1 1   19    5   14 o   3.8110   0.8743  ?   ?    3.8110   0.8743      ?      ? 
1 1 1   19    5   17 o   7.3130   0.3160   7.0240   0.4685   7.6030   0.4242 -0.5790000 0.6320000 
1 1 1   19    5   20 o   2.9310   0.7411   3.6630   1.2170   2.2000   0.8465 1.462000 1.482000 
1 1 1   19    6  -20 o   1.4110   0.4761   1.5810   0.7304   1.2410   0.6109 0.3401000 0.9522000 
1 1 1   19    6  -17 o   4.2240   0.4566   4.3160   0.6566   4.1330   0.6346 0.1827000 0.9131000 
1 1 1   19    6  -14 o   7.6800   0.2929   7.5850   0.4239   7.7740   0.4042 -0.1889000 0.5857000 
1 1 1   19    6  -11 o   7.0800   0.2800   6.0270   0.4091   8.1330   0.3823 -2.106000 0.5599000 
1 1 1   19    6   -8 o   14.230   0.3276  ?   ?    14.230   0.3276      ?      ? 
1 1 1   19    6   -5 o   2.2170   0.6830  ?   ?    2.2170   0.6830      ?      ? 
1 1 1   19    6   -2 o   2.0800   0.4508   2.4980   0.6400   1.6620   0.6349 0.8363000 0.9015000 
1 1 1   19    6    1 o   2.1170   0.3719   2.0690   0.4012   2.1660   0.6263 -0.9670000E-01 0.7438000 
1 1 1   19    6    4 o   18.640   0.2433   18.460   0.3730   18.810   0.3124 -0.3454000 0.4865000 
1 1 1   19    6    7 o   9.5050   0.1622   9.5490   0.2210   9.4610   0.2373 0.8801000E-01 0.3243000 
1 1 1   19    6   10 o   2.7720   0.3659   3.2180   0.4126   2.3250   0.6043 0.8926000 0.7317000 
1 1 1   19    6   13 o   9.5110   0.3667   9.5110   0.3667  ?   ?       ?      ? 
1 1 1   19    6   16 f   3.8260   0.5017   3.4400   0.8304   4.2120   0.5632 -0.7723000 1.003000 
1 1 1   19    6   19 o   2.7770   0.6377   2.6580   0.9519   2.8960   0.8489 -0.2376000 1.275000 
1 1 1   19    6   22 o   1.4050   0.4820   1.4250   0.6984   1.3850   0.6645 0.3982000E-01 0.9640000 
1 1 1   19    7  -21 o   1.4840   0.4974   1.7050   0.7640   1.2630   0.6372 0.4415000 0.9949000 
1 1 1   19    7  -18 o   2.9600   0.6794   2.9450   0.9102   2.9750   1.0090 -0.3005000E-01 1.359000 
1 1 1   19    7  -15 o   10.870   0.2882   9.6850   0.4265   12.050   0.3876 -2.370000 0.5763000 
1 1 1   19    7  -12 o   6.7000   0.2478   6.5940   0.3581   6.8060   0.3425 -0.2121000 0.4955000 
1 1 1   19    7   -9 o   3.4120   0.4807  ?   ?    3.4120   0.4807      ?      ? 
1 1 1   19    7   -6 o   12.650   0.2542  ?   ?    12.650   0.2542      ?      ? 
1 1 1   19    7   -3 o   3.9240   0.3372   4.3520   0.4364   3.4970   0.5141 0.8552000 0.6743000 
1 1 1   19    7    0 o   7.6500   0.1493   7.5890   0.2089   7.7110   0.2133 -0.1218000 0.2986000 
1 1 1   19    7    3 o   10.220   0.1731   10.150   0.2209   10.290   0.2667 -0.1316000 0.3463000 
1 1 1   19    7    6 o   5.1310   0.2418   5.2530   0.4049   5.0080   0.2644 0.2451000 0.4836000 
1 1 1   19    7    9 o   6.6230   0.1970   6.6520   0.2433   6.5940   0.3100 0.5820000E-01 0.3941000 
1 1 1   19    7   12 o   1.8900   0.6569   1.8900   0.6569  ?   ?       ?      ? 
1 1 1   19    7   15 o   10.630   0.2413   10.800   0.2889   10.460   0.3865 0.3404000 0.4825000 
1 1 1   19    7   18 o   3.8330   0.9884  ?   ?    3.8330   0.9884      ?      ? 
1 1 1   19    7   21 o   1.4730   0.4947   1.3960   0.6838   1.5500   0.7152 -0.1536000 0.9895000 
1 1 1   19    8  -22 o   1.1150   0.4088   1.1300   0.5835   1.1010   0.5726 0.2936000E-01 0.8176000 
1 1 1   19    8  -19 o   1.8540   0.5587   2.1650   0.8682   1.5430   0.7035 0.6220000 1.117000 
1 1 1   19    8  -16 o   2.2430   0.6341   2.1280   0.9161   2.3580   0.8771 -0.2296000 1.268000 
1 1 1   19    8  -13 f   6.3390   0.3211   6.2910   0.4699   6.3870   0.4376 -0.9610000E-01 0.6421000 
1 1 1   19    8  -10 o   10.510   0.2497   11.080   0.3803   9.9470   0.3236 1.130000 0.4993000 
1 1 1   19    8   -7 o   20.770   0.2733   20.710   0.4249   20.840   0.3438 -0.1205000 0.5466000 
1 1 1   19    8   -4 o   3.2670   0.5597   3.2670   0.5597  ?   ?       ?      ? 
1 1 1   19    8   -1 o   14.050   0.2303   14.820   0.3150   13.270   0.3361 1.553000 0.4606000 
1 1 1   19    8    2 o   14.570   0.2066   14.960   0.2657   14.170   0.3166 0.7866000 0.4133000 
1 1 1   19    8    5 o   7.0590   0.2324  ?   ?    7.0590   0.2324      ?      ? 
1 1 1   19    8    8 o   4.8660   0.2279   5.0510   0.2755   4.6820   0.3633 0.3694000 0.4559000 
1 1 1   19    8   11 o   5.9990   0.2172   5.9420   0.2875   6.0550   0.3257 -0.1131000 0.4344000 
1 1 1   19    8   14 o   2.5260   0.4968   2.8590   0.6209   2.1920   0.7757 0.6675000 0.9936000 
1 1 1   19    8   17 o   4.1400   0.6254   4.1400   0.6254  ?   ?       ?      ? 
1 1 1   19    8   20 o   1.8150   0.6000   2.0660   0.9472   1.5630   0.7367 0.5038000 1.200000 
1 1 1   19    9  -20 o   2.1220   0.5973   2.1110   0.8276   2.1320   0.8614 -0.2020000E-01 1.195000 
1 1 1   19    9  -17 o   6.9690   0.3658   6.9940   0.4945   6.9440   0.5391 0.4956000E-01 0.7315000 
1 1 1   19    9  -14 o   11.040   0.2314   11.270   0.3386   10.810   0.3154 0.4647000 0.4627000 
1 1 1   19    9  -11 o   2.1930   0.4915   2.6360   0.7272   1.7500   0.6615 0.8866000 0.9831000 
1 1 1   19    9   -8 o   10.740   0.2348   10.970   0.3474   10.510   0.3158 0.4571000 0.4695000 
1 1 1   19    9   -5 o   9.8840   0.1922   9.8370   0.2565   9.9300   0.2863 -0.9347000E-01 0.3844000 
1 1 1   19    9   -2 o   7.8110   0.2340   7.8080   0.3320   7.8130   0.3298 -0.5350000E-02 0.4679000 
1 1 1   19    9    1 o   19.740   0.2312   19.660   0.3248   19.820   0.3291 -0.1533000 0.4624000 
1 1 1   19    9    4 o   12.110   0.2247   11.880   0.2991   12.330   0.3354 -0.4577000 0.4494000 
1 1 1   19    9    7 o   7.3550   0.1901   7.5150   0.2450   7.1950   0.2907 0.3198000 0.3802000 
1 1 1   19    9   10 o   21.480   0.2547   21.420   0.3548   21.540   0.3655 -0.1224000 0.5093000 
1 1 1   19    9   13 o   8.1120   0.2493   8.2120   0.3543   8.0110   0.3508 0.2017000 0.4986000 
1 1 1   19    9   16 o   7.6900   0.3122   8.0560   0.3832   7.3230   0.4930 0.7336000 0.6244000 
1 1 1   19    9   19 o   4.8790   0.4130   4.9720   0.5224   4.7860   0.6399 0.1865000 0.8260000 
1 1 1   19   10  -21 o   1.2310   0.4456   1.0310   0.5204   1.4310   0.7235 -0.4003000 0.8912000 
1 1 1   19   10  -18 o   3.7200   0.5327   2.7190   0.9058   4.7210   0.5610 -2.002000 1.065000 
1 1 1   19   10  -15 o   5.3000   0.4682   4.9760   0.7189   5.6230   0.5999 -0.6464000 0.9363000 
1 1 1   19   10  -12 o   5.3010   0.3785   4.8140   0.6031   5.7890   0.4574 -0.9747000 0.7569000 
1 1 1   19   10   -9 f   17.320   0.2611   17.740   0.3354   16.900   0.4002 0.8386000 0.5222000 
1 1 1   19   10   -6 o   12.010   0.2233   11.970   0.3274   12.040   0.3036 -0.6818000E-01 0.4465000 
1 1 1   19   10   -3 o   16.730   0.2975  ?   ?    16.730   0.2975      ?      ? 
1 1 1   19   10    0 o   14.400   0.2421   14.530   0.3336   14.280   0.3509 0.2426000 0.4842000 
1 1 1   19   10    3 o   9.0700   0.2623   11.820   0.4194   6.3160   0.3153 5.508000 0.5247000 
1 1 1   19   10    6 o   5.9190   0.1898   6.1280   0.2479   5.7100   0.2874 0.4182000 0.3796000 
1 1 1   19   10    9 o   13.240   0.1921   13.180   0.2648   13.300   0.2783 -0.1203000 0.3842000 
1 1 1   19   10   12 o   5.9250   0.4431  ?   ?    5.9250   0.4431      ?      ? 
1 1 1   19   10   15 o   4.0060   0.4762   4.5100   0.4676   3.5010   0.8297 1.009000 0.9524000 
1 1 1   19   10   18 o   5.3350   0.4469   5.3000   0.6809   5.3710   0.5792 -0.7081000E-01 0.8939000 
1 1 1   19   10   21 o   1.6150   0.5223   1.8950   0.8152   1.3350   0.6531 0.5603000 1.045000 
1 1 1   19   11  -19 o   1.8780   0.5557   1.5480   0.7184   2.2090   0.8480 -0.6611000 1.111000 
1 1 1   19   11  -16 o   4.5310   0.5287   4.5830   0.7894   4.4800   0.7035 0.1029000 1.057000 
1 1 1   19   11  -13 o   6.4670   0.2970   6.6470   0.4386   6.2870   0.4007 0.3607000 0.5941000 
1 1 1   19   11  -10 o   12.750   0.3524  ?   ?    12.750   0.3524      ?      ? 
1 1 1   19   11   -7 o   3.5400   0.4165   3.5350   0.6490   3.5440   0.5221 -0.8378000E-02 0.8329000 
1 1 1   19   11   -4 o   6.0710   0.2366   5.6700   0.3004   6.4710   0.3657 -0.8008000 0.4733000 
1 1 1   19   11   -1 o   14.280   0.3150   14.280   0.3150  ?   ?       ?      ? 
1 1 1   19   11    2 o   15.070   0.4418  ?   ?    15.070   0.4418      ?      ? 
1 1 1   19   11    5 o   14.050   0.1907   13.900   0.2650   14.200   0.2744 -0.2937000 0.3815000 
1 1 1   19   11    8 o   14.460   0.2001   14.550   0.2809   14.360   0.2852 0.1874000 0.4003000 
1 1 1   19   11   11 o   17.250   0.2631   17.130   0.3128   17.370   0.4231 -0.2390000 0.5262000 
1 1 1   19   11   14 o   6.6550   0.3128   6.3250   0.3607   6.9840   0.5111 -0.6587000 0.6255000 
1 1 1   19   11   17 o   3.7820   0.5075   3.9050   0.6247   3.6590   0.7999 0.2461000 1.015000 
1 1 1   19   11   20 o   2.2680   0.6324   2.1790   0.9078   2.3560   0.8806 -0.1775000 1.265000 
1 1 1   19   12  -20 o   1.2580   0.4348   1.1800   0.5860   1.3360   0.6426 -0.1563000 0.8697000 
1 1 1   19   12  -17 o   3.8900   0.5143   3.5610   0.8326   4.2190   0.6041 -0.6578000 1.029000 
1 1 1   19   12  -14 o   6.8220   0.3301   6.8990   0.5196   6.7460   0.4072 0.1532000 0.6602000 
1 1 1   19   12  -11 o   4.4420   0.4486   6.8660   0.4741   2.0180   0.7617 4.848000 0.8972000 
1 1 1   19   12   -8 o   5.6520   0.4647   5.6520   0.4647  ?   ?       ?      ? 
1 1 1   19   12   -5 o   3.6590   0.6527   3.6590   0.6527  ?   ?       ?      ? 
1 1 1   19   12   -2 o   11.910   0.1838   11.830   0.2623   11.980   0.2576 -0.1581000 0.3677000 
1 1 1   19   12    1 o   11.440   0.1757   11.550   0.2462   11.330   0.2507 0.2236000 0.3514000 
1 1 1   19   12    4 o   19.200   0.2607   19.220   0.4040   19.180   0.3296 0.3968000E-01 0.5214000 
1 1 1   19   12    7 o   18.900   0.2329   19.000   0.3284   18.800   0.3303 0.1982000 0.4657000 
1 1 1   19   12   10 o   20.290   0.2486   20.370   0.3475   20.210   0.3555 0.1625000 0.4972000 
1 1 1   19   12   13 o   4.0550   0.4716   4.3520   0.6087   3.7580   0.7205 0.5942000 0.9432000 
1 1 1   19   12   16 f   5.3070   0.3751   5.9080   0.4143   4.7050   0.6255 1.202000 0.7502000 
1 1 1   19   12   19 o   1.7990   0.5689   1.8550   0.7880   1.7440   0.8209 0.1111000 1.138000 
1 1 1   19   13  -18 o   2.7440   0.5841   2.4260   0.8462   3.0610   0.8054 -0.6353000 1.168000 
1 1 1   19   13  -15 o   3.1020   0.6826   2.8830   1.1360   3.3210   0.7573 -0.4380000 1.365000 
1 1 1   19   13  -12 o   4.8160   0.3865   4.7890   0.6199   4.8420   0.4618 -0.5214000E-01 0.7730000 
1 1 1   19   13   -9 o   6.4950   0.2588   6.5340   0.3905   6.4570   0.3396 0.7766000E-01 0.5176000 
1 1 1   19   13   -6 f   9.2680   0.2445   9.1980   0.3708   9.3370   0.3187 -0.1391000 0.4889000 
1 1 1   19   13   -3 o   14.020   0.2019   14.210   0.2896   13.840   0.2815 0.3773000 0.4038000 
1 1 1   19   13    0 o   11.020   0.1790   11.130   0.2513   10.910   0.2550 0.2187000 0.3580000 
1 1 1   19   13    3 o   9.6570   0.1994   9.5480   0.2439   9.7660   0.3155 -0.2179000 0.3987000 
1 1 1   19   13    6 o   12.950   0.1950   12.980   0.2725   12.920   0.2790 0.6395000E-01 0.3900000 
1 1 1   19   13    9 o   7.8750   0.3065   7.8750   0.3065  ?   ?       ?      ? 
1 1 1   19   13   12 o   13.290   0.2165   13.360   0.2950   13.230   0.3168 0.1331000 0.4329000 
1 1 1   19   13   15 f   4.2370   0.4495   4.0710   0.5385   4.4020   0.7199 -0.3306000 0.8990000 
1 1 1   19   13   18 o   2.2910   0.5989   2.5410   0.8371   2.0410   0.8567 0.4995000 1.198000 
1 1 1   19   14  -19 o   1.2490   0.4316   1.3950   0.6652   1.1030   0.5500 0.2917000 0.8631000 
1 1 1   19   14  -16 o   2.8380   0.5966   2.5740   0.8802   3.1010   0.8058 -0.5274000 1.193000 
1 1 1   19   14  -13 o   3.1310   0.6463   3.4130   0.9720   2.8490   0.8521 0.5648000 1.293000 
1 1 1   19   14  -10 o   8.1720   0.2461   7.8530   0.3778   8.4910   0.3155 -0.6379000 0.4922000 
1 1 1   19   14   -7 o   11.150   0.2385   11.120   0.2940   11.180   0.3756 -0.6280000E-01 0.4769000 
1 1 1   19   14   -4 o   12.580   0.2487   12.070   0.3563   13.100   0.3470 -1.029000 0.4974000 
1 1 1   19   14   -1 o   17.490   0.2216   17.850   0.3155   17.140   0.3114 0.7155000 0.4433000 
1 1 1   19   14    2 f   17.920   0.2517   18.290   0.3175   17.560   0.3906 0.7277000 0.5034000 
1 1 1   19   14    5 o   12.050   0.1896   11.860   0.2614   12.250   0.2747 -0.3897000 0.3792000 
1 1 1   19   14    8 o   13.940   0.2061   13.860   0.2835   14.020   0.2993 -0.1626000 0.4122000 
1 1 1   19   14   11 o   5.2110   0.3099   5.7090   0.3550   4.7130   0.5080 0.9958000 0.6198000 
1 1 1   19   14   14 o   6.5140   0.3032   6.7610   0.3714   6.2670   0.4794 0.4938000 0.6064000 
1 1 1   19   14   17 o   1.4330   0.4887   1.4660   0.7069   1.4000   0.6749 0.6616000E-01 0.9773000 
1 1 1   19   15  -17 o   3.9100   0.5096   2.6670   0.8722   5.1540   0.5271 -2.487000 1.019000 
1 1 1   19   15  -14 o   7.6420   0.3439   7.4170   0.5523   7.8670   0.4100 -0.4504000 0.6879000 
1 1 1   19   15  -11 o   14.650   0.2366   14.320   0.3433   14.970   0.3256 -0.6594000 0.4731000 
1 1 1   19   15   -8 o   6.0390   0.2718   6.0760   0.3950   6.0010   0.3736 0.7451000E-01 0.5437000 
1 1 1   19   15   -5 o   12.590   0.2276   12.490   0.2887   12.690   0.3519 -0.1998000 0.4551000 
1 1 1   19   15   -2 o   18.230   0.2925   18.220   0.4148   18.250   0.4123 -0.3428000E-01 0.5849000 
1 1 1   19   15    1 o   20.710   0.2492   20.490   0.3480   20.930   0.3568 -0.4464000 0.4984000 
1 1 1   19   15    4 o   7.6100   0.2173   7.8120   0.3253   7.4080   0.2882 0.4038000 0.4346000 
1 1 1   19   15    7 o   11.960   0.2034   12.200   0.2860   11.710   0.2894 0.4850000 0.4069000 
1 1 1   19   15   10 o   11.330   0.3103  ?   ?    11.330   0.3103      ?      ? 
1 1 1   19   15   13 o   4.0150   0.4552   4.5040   0.5754   3.5260   0.7054 0.9782000 0.9103000 
1 1 1   19   15   16 f   3.9270   0.5256   5.2170   0.5006   2.6370   0.9244 2.580000 1.051000 
1 1 1   19   16  -15 f   5.8360   0.6411  ?   ?    5.8360   0.6411      ?      ? 
1 1 1   19   16  -12 o   5.8310   0.3434   6.1940   0.5031   5.4680   0.4677 0.7259000 0.6869000 
1 1 1   19   16   -9 o   9.1960   0.3152   8.9700   0.4670   9.4230   0.4233 -0.4533000 0.6303000 
1 1 1   19   16   -6 o   5.9820   0.5117   5.5400   0.9608   6.4230   0.3528 -0.8832000 1.023000 
1 1 1   19   16   -3 o   13.930   0.2054   13.860   0.2922   14.010   0.2888 -0.1475000 0.4109000 
1 1 1   19   16    0 o   3.3290   0.4346   4.1790   0.3723   2.4800   0.7855 1.698000 0.8693000 
1 1 1   19   16    3 o   8.1040   0.2193   8.0490   0.2717   8.1590   0.3443 -0.1107000 0.4386000 
1 1 1   19   16    6 o   14.620   0.2129   14.660   0.2980   14.590   0.3041 0.6688000E-01 0.4258000 
1 1 1   19   16    9 o   6.6220   0.3118   6.1350   0.5075   7.1090   0.3625 -0.9734000 0.6237000 
1 1 1   19   16   12 o   1.9610   0.5724   1.6990   0.6985   2.2240   0.9071 -0.5244000 1.145000 
1 1 1   19   16   15 o   2.3090   0.5780   2.5970   0.8083   2.0210   0.8265 0.5759000 1.156000 
1 1 1   19   17  -16 o   1.4120   0.4701   1.3920   0.6655   1.4320   0.6641 -0.3982000E-01 0.9402000 
1 1 1   19   17  -13 o   4.2070   0.5098   4.1300   0.7515   4.2840   0.6892 -0.1539000 1.020000 
1 1 1   19   17  -10 o   8.1910   0.2826   7.9080   0.4016   8.4740   0.3976 -0.5663000 0.5651000 
1 1 1   19   17   -7 o   4.1880   0.5491   3.6940   0.8900   4.6830   0.6435 -0.9894000 1.098000 
1 1 1   19   17   -4 o   14.670   0.2180   14.970   0.3092   14.370   0.3075 0.6080000 0.4360000 
1 1 1   19   17   -1 o   13.390   0.2368   13.720   0.2870   13.060   0.3766 0.6624000 0.4735000 
1 1 1   19   17    2 o   5.2360   0.2777   4.7330   0.3544   5.7400   0.4275 -1.007000 0.5553000 
1 1 1   19   17    5 o   4.8470   0.2820   4.6320   0.4069   5.0610   0.3906 -0.4293000 0.5640000 
1 1 1   19   17    8 o   3.3780   0.5091   3.6630   0.7471   3.0920   0.6917 0.5707000 1.018000 
1 1 1   19   17   11 o   1.5920   0.4822   1.8390   0.7253   1.3460   0.6357 0.4926000 0.9644000 
1 1 1   19   17   14 o   2.6480   0.5070   3.5870   0.6747   1.7100   0.7569 1.877000 1.014000 
1 1 1   19   17   17 o   1.3890   0.4815   1.3320   0.6473   1.4470   0.7130 -0.1143000 0.9630000 
1 1 1   19   18  -14 o   5.2540   0.4246   4.5210   0.7234   5.9870   0.4450 -1.466000 0.8493000 
1 1 1   19   18  -11 o   8.9050   0.2672   8.7250   0.4018   9.0850   0.3523 -0.3604000 0.5344000 
1 1 1   19   18   -8 o   9.1250   0.2599   9.2720   0.4004   8.9770   0.3313 0.2945000 0.5197000 
1 1 1   19   18   -5 o   2.9320   0.6086   2.9690   0.8462   2.8940   0.8750 0.7466000E-01 1.217000 
1 1 1   19   18   -2 o   13.780   0.2096   13.860   0.2907   13.700   0.3019 0.1551000 0.4191000 
1 1 1   19   18    1 o   4.5850   0.3167   4.0010   0.4229   5.1680   0.4717 -1.167000 0.6335000 
1 1 1   19   18    4 o   13.280   0.2352   12.870   0.3598   13.700   0.3030 -0.8292000 0.4704000 
1 1 1   19   18    7 o   3.0360   0.5672   3.8280   0.8463   2.2430   0.7556 1.585000 1.134000 
1 1 1   19   18   10 o   8.2910   0.2498   8.5760   0.3256   8.0050   0.3788 0.5705000 0.4995000 
1 1 1   19   18   13 o   1.7250   0.5512   1.8490   0.8072   1.6010   0.7509 0.2475000 1.102000 
1 1 1   19   18   16 o   1.4700   0.4931   1.3160   0.6541   1.6240   0.7380 -0.3080000 0.9862000 
1 1 1   19   19  -15 o   1.3590   0.4657   1.2690   0.6183   1.4480   0.6966 -0.1794000 0.9314000 
1 1 1   19   19  -12 o   2.7710   0.5963   2.2420   0.8425   3.3000   0.8440 -1.058000 1.193000 
1 1 1   19   19   -9 o   1.8850   0.5416   1.5450   0.7382   2.2250   0.7927 -0.6798000 1.083000 
1 1 1   19   19   -6 o   6.0790   0.4060   5.5400   0.7060   6.6170   0.4012 -1.078000 0.8121000 
1 1 1   19   19   -3 o   4.3130   0.4487   3.3630   0.7570   5.2640   0.4818 -1.901000 0.8973000 
1 1 1   19   19    0 o   8.2610   0.2169   8.3600   0.2917   8.1620   0.3210 0.1979000 0.4338000 
1 1 1   19   19    3 o   3.2340   0.4925   2.8320   0.6498   3.6360   0.7402 -0.8042000 0.9850000 
1 1 1   19   19    6 o   10.790   0.2939   10.710   0.4971   10.860   0.3138 -0.1504000 0.5879000 
1 1 1   19   19    9 f   5.4810   0.3685   5.6080   0.4048   5.3530   0.6159 0.2554000 0.7370000 
1 1 1   19   19   12 o   2.1140   0.6087   1.8530   0.8117   2.3760   0.9072 -0.5231000 1.217000 
1 1 1   19   19   15 o   1.2900   0.4473   1.2430   0.6215   1.3370   0.6433 -0.9434000E-01 0.8945000 
1 1 1   19   20  -13 o   2.0260   0.5566   2.0850   0.8225   1.9680   0.7503 0.1173000 1.113000 
1 1 1   19   20  -10 o   8.1950   0.2661   8.0420   0.3905   8.3480   0.3616 -0.3062000 0.5322000 
1 1 1   19   20   -7 o   4.5290   0.4757   4.6130   0.7658   4.4460   0.5646 0.1670000 0.9514000 
1 1 1   19   20   -4 f   4.1880   0.5397   3.9480   0.5638   4.4280   0.9204 -0.4806000 1.079000 
1 1 1   19   20   -1 o   1.9090   0.8147  ?   ?    1.9090   0.8147      ?      ? 
1 1 1   19   20    2 o   6.5840   0.5515   6.8920   0.5176   6.2760   0.9740 0.6152000 1.103000 
1 1 1   19   20    5 o   6.7280   0.3865   7.2030   0.4780   6.2520   0.6075 0.9508000 0.7730000 
1 1 1   19   20    8 o   4.1770   0.4891   4.1680   0.7525   4.1850   0.6251 -0.1733000E-01 0.9783000 
1 1 1   19   20   11 o   2.5660   0.5771   2.3390   0.8115   2.7920   0.8206 -0.4530000 1.154000 
1 1 1   19   20   14 o   1.9000   0.5549   2.2250   0.8379   1.5750   0.7278 0.6500000 1.110000 
1 1 1   19   21  -11 o   2.4270   0.5672   2.9950   0.8167   1.8580   0.7873 1.137000 1.134000 
1 1 1   19   21   -8 o   4.5560   0.4871   3.9340   0.8505   5.1780   0.4753 -1.244000 0.9743000 
1 1 1   19   21   -5 o   7.1370   0.3272   7.1540   0.3660   7.1200   0.5426 0.3399000E-01 0.6545000 
1 1 1   19   21   -2 o   3.8580   0.4805   4.1570   0.5311   3.5600   0.8009 0.5969000 0.9610000 
1 1 1   19   21    1 f   4.0070   0.5080   3.4830   0.7238   4.5320   0.7130 -1.050000 1.016000 
1 1 1   19   21    4 o   3.1530   0.6707   3.1040   1.1540   3.2020   0.6834 -0.9818000E-01 1.341000 
1 1 1   19   21    7 o   4.7500   0.4946   5.8040   0.3788   3.6970   0.9137 2.107000 0.9891000 
1 1 1   19   21   10 o   5.6950   0.3916   6.0150   0.4379   5.3750   0.6493 0.6402000 0.7832000 
1 1 1   19   21   13 o   1.6400   0.5248   1.7010   0.7804   1.5790   0.7019 0.1223000 1.050000 
1 1 1   19   22  -12 o   2.9350   0.5205   2.7960   0.7800   3.0750   0.6895 -0.2786000 1.041000 
1 1 1   19   22   -9 o   4.3120   0.3813   4.4170   0.5277   4.2070   0.5504 0.2096000 0.7625000 
1 1 1   19   22   -6 o   6.3630   0.4925   6.6430   0.3944   6.0840   0.9026 0.5588000 0.9850000 
1 1 1   19   22   -3 o   5.7910   0.3859   5.7150   0.4968   5.8660   0.5905 -0.1516000 0.7717000 
1 1 1   19   22    0 o   8.1700   0.2703   8.2060   0.4199   8.1330   0.3404 0.7273000E-01 0.5405000 
1 1 1   19   22    3 o   3.7170   0.4838   4.0960   0.4835   3.3380   0.8381 0.7585000 0.9676000 
1 1 1   19   22    6 o   1.4750   0.4649   1.4390   0.6405   1.5120   0.6741 -0.7296000E-01 0.9299000 
1 1 1   19   22    9 o   7.4500   0.2690   7.6590   0.3683   7.2420   0.3921 0.4165000 0.5380000 
1 1 1   19   22   12 o   1.5890   0.5053   1.3280   0.6341   1.8510   0.7870 -0.5225000 1.011000 
1 1 1   19   23  -10 o   1.4130   0.4709   1.4020   0.6658   1.4240   0.6660 -0.2206000E-01 0.9418000 
1 1 1   19   23   -7 f   3.9470   0.6332   3.1410   1.1490   4.7540   0.5328 -1.614000 1.266000 
1 1 1   19   23   -4 o   4.9380   0.3489   5.1320   0.4172   4.7440   0.5593 0.3872000 0.6977000 
1 1 1   19   23   -1 o   9.3330   0.2244   9.4600   0.2997   9.2050   0.3341 0.2555000 0.4488000 
1 1 1   19   23    2 o   9.2400   0.2679   9.5840   0.2971   8.8950   0.4458 0.6889000 0.5357000 
1 1 1   19   23    5 o   1.7250   0.5062   1.7970   0.7321   1.6530   0.6992 0.1435000 1.012000 
1 1 1   19   23    8 o   4.0580   0.4103   4.3470   0.5498   3.7690   0.6092 0.5784000 0.8207000 
1 1 1   19   23   11 o   2.0670   0.5551   2.2900   0.8263   1.8430   0.7415 0.4476000 1.110000 
1 1 1   19   24   -8 o   4.3460   0.3841   4.7100   0.4592   3.9810   0.6158 0.7284000 0.7682000 
1 1 1   19   24   -5 o   5.1070   0.3256   5.0520   0.4088   5.1620   0.5068 -0.1098000 0.6511000 
1 1 1   19   24   -2 o   2.9950   0.4767   3.1690   0.5738   2.8200   0.7614 0.3488000 0.9534000 
1 1 1   19   24    1 o   2.4290   0.4873   2.0260   0.6989   2.8310   0.6791 -0.8055000 0.9745000 
1 1 1   19   24    4 f   3.1550   0.4983   2.7580   0.8297   3.5510   0.5522 -0.7925000 0.9967000 
1 1 1   19   24    7 o   2.5180   0.5181   2.8460   0.7289   2.1900   0.7365 0.6557000 1.036000 
1 1 1   19   24   10 o   1.0660   0.3861   1.0270   0.5308   1.1040   0.5610 -0.7659000E-01 0.7723000 
1 1 1   19   25   -6 o   4.2450   0.4255   4.0960   0.4701   4.3940   0.7093 -0.2982000 0.8509000 
1 1 1   19   25   -3 o   1.5700   0.4730   1.3230   0.5973   1.8160   0.7336 -0.4921000 0.9460000 
1 1 1   19   25    0 o   5.5950   0.2618   5.7700   0.3334   5.4210   0.4036 0.3485000 0.5235000 
1 1 1   19   25    3 o   1.4300   0.4589   1.3140   0.5982   1.5460   0.6962 -0.2313000 0.9179000 
1 1 1   19   25    6 o   3.8410   0.3920   3.9350   0.5732   3.7470   0.5350 0.1879000 0.7840000 
1 1 1   19   26   -4 o   4.9730   0.2907   4.9230   0.3692   5.0220   0.4491 -0.9960000E-01 0.5813000 
1 1 1   19   26   -1 f   3.2890   0.4168   3.4640   0.5379   3.1140   0.6368 0.3498000 0.8335000 
1 1 1   19   26    2 o   1.3360   0.4177   1.3030   0.5825   1.3690   0.5988 -0.6640000E-01 0.8354000 
1 1 1   19   26    5 o   2.1620   0.4907   2.5660   0.7175   1.7570   0.6696 0.8097000 0.9814000 
1 1 1   19   27    1 o   1.9680   0.5563   1.7800   0.8433   2.1560   0.7257 -0.3753000 1.113000 
1 1 1   20    1  -23 o   1.2990   0.4499   1.2230   0.5966   1.3740   0.6737 -0.1510000 0.8999000 
1 1 1   20    1  -20 o   1.6930   0.5396   1.6750   0.7466   1.7100   0.7793 -0.3543000E-01 1.079000 
1 1 1   20    1  -17 o   5.3870   0.3705   4.8400   0.5657   5.9330   0.4786 -1.093000 0.7410000 
1 1 1   20    1  -14 o   2.2600   0.6910   2.2600   0.6910  ?   ?       ?      ? 
1 1 1   20    1  -11 o   11.100   0.3049   11.100   0.3049  ?   ?       ?      ? 
1 1 1   20    1   -8 o   13.160   0.2768   13.400   0.2445   12.920   0.4967 0.4769000 0.5536000 
1 1 1   20    1   -5 o   16.680   0.2552   16.560   0.3459   16.790   0.3753 -0.2306000 0.5104000 
1 1 1   20    1   -2 o   5.3070   0.2412   5.2870   0.1457   5.3260   0.4598 -0.3917000E-01 0.4823000 
1 1 1   20    1    1 o   6.4420   0.2739   6.6710   0.3162   6.2120   0.4474 0.4589000 0.5479000 
1 1 1   20    1    4 o   10.880   0.1793   10.780   0.3122   10.980   0.1764 -0.2029000 0.3585000 
1 1 1   20    1    7 o   12.930   0.2251   12.750   0.3299   13.100   0.3064 -0.3454000 0.4502000 
1 1 1   20    1   10 o   7.5920   0.2014   7.4610   0.3506   7.7220   0.1984 -0.2612000 0.4028000 
1 1 1   20    1   13 f   14.740   0.3143   14.630   0.5549   14.840   0.2954 -0.2080000 0.6286000 
1 1 1   20    1   16 o   1.5180   0.4719   1.5920   0.7067   1.4440   0.6257 0.1471000 0.9438000 
1 1 1   20    1   19 o   3.1860   0.6894   3.5460   1.0890   2.8270   0.8454 0.7188000 1.379000 
1 1 1   20    1   22 o   1.7830   0.5467   1.6970   0.7907   1.8680   0.7553 -0.1712000 1.093000 
1 1 1   20    2  -21 o   1.8030   0.5595   1.5580   0.7192   2.0490   0.8573 -0.4911000 1.119000 
1 1 1   20    2  -18 o   9.5150   0.2919   9.6870   0.4075   9.3420   0.4181 0.3455000 0.5838000 
1 1 1   20    2  -15 o   12.800   0.2352   13.210   0.2904   12.390   0.3702 0.8235000 0.4705000 
1 1 1   20    2  -12 o   8.3030   0.2868   8.1710   0.2544   8.4340   0.5140 -0.2634000 0.5736000 
1 1 1   20    2   -9 o   16.370   0.2347   17.170   0.3702   15.570   0.2884 1.599000 0.4693000 
1 1 1   20    2   -6 o   5.8510   0.2718   5.9630   0.3894   5.7390   0.3792 0.2232000 0.5436000 
1 1 1   20    2   -3 o   8.2130   0.1643   8.2140   0.2516   8.2130   0.2116 0.4807000E-03 0.3287000 
1 1 1   20    2    0 o   17.490   0.2565   17.500   0.3796   17.490   0.3452 0.8394000E-02 0.5131000 
1 1 1   20    2    3 o   7.5370   0.2586   7.2910   0.4934   7.7830   0.1551 -0.4929000 0.5172000 
1 1 1   20    2    6 o   15.610   0.2254   15.630   0.3590   15.580   0.2727 0.5274000E-01 0.4508000 
1 1 1   20    2    9 f   4.8740   0.2771   4.8920   0.5002   4.8550   0.2387 0.3685000E-01 0.5543000 
1 1 1   20    2   12 f   5.8850   0.2578   5.9850   0.4292   5.7850   0.2856 0.1995000 0.5156000 
1 1 1   20    2   15 o   11.150   0.2543   12.330   0.3718   9.9590   0.3470 2.373000 0.5086000 
1 1 1   20    2   18 o   2.1950   0.5840   2.7520   0.9176   1.6370   0.7226 1.115000 1.168000 
1 1 1   20    2   21 o   2.7070   0.8925  ?   ?    2.7070   0.8925      ?      ? 
1 1 1   20    3  -22 o   1.5700   0.5168   1.7150   0.7701   1.4240   0.6895 0.2907000 1.034000 
1 1 1   20    3  -19 o   4.0230   0.5506   3.9540   0.7744   4.0920   0.7829 -0.1378000 1.101000 
1 1 1   20    3  -16 o   9.5330   0.3128   9.2990   0.2923   9.7660   0.5531 -0.4670000 0.6256000 
1 1 1   20    3  -13 o   3.3210   0.7885  ?   ?    3.3210   0.7885      ?      ? 
1 1 1   20    3  -10 o   9.9930   0.2138   10.450   0.3203   9.5320   0.2833 0.9210000 0.4276000 
1 1 1   20    3   -7 o   10.140   0.1742   10.330   0.2465   9.9410   0.2462 0.3896000 0.3484000 
1 1 1   20    3   -4 o   17.570   0.2362   17.730   0.3693   17.420   0.2945 0.3119000 0.4723000 
1 1 1   20    3   -1 o   19.670   0.2501   19.560   0.3194   19.780   0.3849 -0.2202000 0.5002000 
1 1 1   20    3    2 o   9.1360   0.2457   8.8530   0.4486   9.4190   0.2007 -0.5656000 0.4915000 
1 1 1   20    3    5 o   3.0670   0.2262   3.1800   0.2525   2.9540   0.3754 0.2259000 0.4525000 
1 1 1   20    3    8 o   12.590   0.2116   12.640   0.3436   12.540   0.2473 0.1013000 0.4233000 
1 1 1   20    3   11 o   5.0990   0.3226   4.9700   0.5741   5.2280   0.2942 -0.2582000 0.6451000 
1 1 1   20    3   14 o   4.9800   0.3168   5.2820   0.4954   4.6780   0.3950 0.6035000 0.6336000 
1 1 1   20    3   17 f   4.6540   0.4157   5.5170   0.5559   3.7920   0.6181 1.725000 0.8313000 
1 1 1   20    3   20 o   1.8220   0.5883   1.9090   0.9116   1.7350   0.7438 0.1745000 1.177000 
1 1 1   20    3   23 o   1.9170   0.6218   1.8310   0.8875   2.0030   0.8713 -0.1722000 1.244000 
1 1 1   20    4  -20 o   3.2800   0.6626   3.3630   0.7201   3.1980   1.1120 0.1656000 1.325000 
1 1 1   20    4  -17 o   5.7730   0.4913  ?   ?    5.7730   0.4913      ?      ? 
1 1 1   20    4  -14 o   14.470   0.2735   15.330   0.3824   13.600   0.3912 1.735000 0.5470000 
1 1 1   20    4  -11 o   17.760   0.5883   17.760   0.5883  ?   ?       ?      ? 
1 1 1   20    4   -8 o   11.970   0.2434   12.220   0.3514   11.730   0.3369 0.4808000 0.4868000 
1 1 1   20    4   -5 o   5.1220   0.2904   5.1640   0.4160   5.0810   0.4054 0.8308000E-01 0.5809000 
1 1 1   20    4   -2 f   4.2740   0.1787   4.2540   0.2747   4.2940   0.2287 -0.3982000E-01 0.3575000 
1 1 1   20    4    1 o   12.500   0.1808   12.690   0.2358   12.300   0.2742 0.3960000 0.3616000 
1 1 1   20    4    4 o   8.0540   0.1417   8.0140   0.1927   8.0950   0.2079 -0.8170000E-01 0.2835000 
1 1 1   20    4    7 o   7.8840   0.2015   7.6920   0.3341   8.0760   0.2254 -0.3844000 0.4030000 
1 1 1   20    4   10 o   15.690   0.2919   15.870   0.5080   15.520   0.2875 0.3483000 0.5837000 
1 1 1   20    4   13 o   7.3360   0.3512   6.9550   0.6387   7.7160   0.2922 -0.7611000 0.7024000 
1 1 1   20    4   16 o   3.4340   0.5152   3.4770   0.7933   3.3900   0.6574 0.8777000E-01 1.030000 
1 1 1   20    4   19 o   3.2220   0.6061   3.9740   0.8423   2.4690   0.8718 1.505000 1.212000 
1 1 1   20    4   22 o   4.8280   0.6410  ?   ?    4.8280   0.6410      ?      ? 
1 1 1   20    5  -21 f   1.6410   0.5468   1.5420   0.7635   1.7400   0.7830 -0.1970000 1.094000 
1 1 1   20    5  -18 o   2.6600   0.6529   2.5550   0.9726   2.7640   0.8713 -0.2088000 1.306000 
1 1 1   20    5  -15 o   2.8480   0.5454   3.0310   0.7519   2.6650   0.7902 0.3657000 1.091000 
1 1 1   20    5  -12 o   5.5970   0.2757   5.1720   0.4223   6.0210   0.3547 -0.8495000 0.5515000 
1 1 1   20    5   -9 o   7.4600   0.2337   7.3700   0.3350   7.5490   0.3261 -0.1788000 0.4675000 
1 1 1   20    5   -6 o   8.2060   0.2090   7.7440   0.3504   8.6680   0.2279 -0.9238000 0.4180000 
1 1 1   20    5   -3 o   10.450   0.3172  ?   ?    10.450   0.3172      ?      ? 
1 1 1   20    5    0 o   7.9460   0.1553   7.7960   0.2019   8.0970   0.2359 -0.3009000 0.3105000 
1 1 1   20    5    3 o   29.560   0.3607   29.560   0.5585   29.570   0.4566 -0.9172000E-02 0.7214000 
1 1 1   20    5    6 o   7.2570   0.1970   7.1040   0.2138   7.4100   0.3309 -0.3057000 0.3940000 
1 1 1   20    5    9 o   9.0050   0.1770   9.2830   0.2609   8.7280   0.2393 0.5547000 0.3540000 
1 1 1   20    5   12 o   14.550   0.2310   14.390   0.2855   14.710   0.3632 -0.3135000 0.4620000 
1 1 1   20    5   15 o   11.220   0.2662   11.340   0.3851   11.110   0.3675 0.2266000 0.5323000 
1 1 1   20    5   18 o   2.1150   0.5948   2.0300   0.8408   2.2000   0.8417 -0.1703000 1.190000 
1 1 1   20    5   21 o   2.0050   0.5995   2.1920   0.9030   1.8180   0.7888 0.3736000 1.199000 
1 1 1   20    6  -22 o   1.3060   0.4593   1.3870   0.6843   1.2250   0.6129 0.1624000 0.9187000 
1 1 1   20    6  -19 o   2.5410   0.5676   3.4220   0.8560   1.6590   0.7457 1.762000 1.135000 
1 1 1   20    6  -16 o   4.1250   0.4817   4.0340   0.6553   4.2170   0.7061 -0.1827000 0.9633000 
1 1 1   20    6  -13 o   4.9380   0.4090   4.9740   0.5586   4.9020   0.5976 0.7207000E-01 0.8181000 
1 1 1   20    6  -10 o   6.9800   0.3383   5.4710   0.4177   8.4890   0.5323 -3.018000 0.6766000 
1 1 1   20    6   -7 o   10.320   0.1772   10.630   0.2614   10.010   0.2392 0.6162000 0.3544000 
1 1 1   20    6   -4 o   11.240   0.2932   11.210   0.4845   11.270   0.3303 -0.5273000E-01 0.5864000 
1 1 1   20    6   -1 o   16.040   0.2195   15.960   0.2798   16.120   0.3383 -0.1673000 0.4390000 
1 1 1   20    6    2 o   12.930   0.1903   13.090   0.2915   12.780   0.2446 0.3124000 0.3805000 
1 1 1   20    6    5 o   16.630   0.2039   16.600   0.2864   16.660   0.2904 -0.5995000E-01 0.4079000 
1 1 1   20    6    8 o   10.440   0.1836   10.540   0.2675   10.340   0.2516 0.2000000 0.3672000 
1 1 1   20    6   11 o   18.300   0.2278   18.350   0.3189   18.240   0.3254 0.1081000 0.4556000 
1 1 1   20    6   14 o   10.500   0.2217   10.900   0.2803   10.100   0.3434 0.7964000 0.4433000 
1 1 1   20    6   17 o   2.3500   0.5886   1.8750   0.8682   2.8240   0.7951 -0.9488000 1.177000 
1 1 1   20    6   20 o   3.9870   0.5879   3.6020   0.9190   4.3730   0.7334 -0.7707000 1.176000 
1 1 1   20    7  -20 o   1.5690   0.5140   1.5450   0.7216   1.5930   0.7322 -0.4819000E-01 1.028000 
1 1 1   20    7  -17 o   2.4920   0.6067   2.0170   0.8772   2.9680   0.8384 -0.9518000 1.213000 
1 1 1   20    7  -14 o   6.9530   0.3086   6.7040   0.4059   7.2020   0.4649 -0.4979000 0.6172000 
1 1 1   20    7  -11 o   8.8940   0.2078   8.9160   0.3057   8.8710   0.2815 0.4533000E-01 0.4156000 
1 1 1   20    7   -8 o   17.240   0.2448   17.130   0.3770   17.340   0.3122 -0.2085000 0.4895000 
1 1 1   20    7   -5 o   12.810   0.1845   12.910   0.2681   12.700   0.2534 0.2126000 0.3689000 
1 1 1   20    7   -2 o   12.220   0.2507   12.220   0.2507  ?   ?       ?      ? 
1 1 1   20    7    1 o   3.8220   0.2861   3.8220   0.2861  ?   ?       ?      ? 
1 1 1   20    7    4 f   14.600   0.1875   14.470   0.2614   14.720   0.2688 -0.2508000 0.3750000 
1 1 1   20    7    7 o   5.2740   0.1954   5.2850   0.2689   5.2620   0.2836 0.2270000E-01 0.3908000 
1 1 1   20    7   10 o   16.560   0.2132   16.580   0.2974   16.550   0.3055 0.3734000E-01 0.4264000 
1 1 1   20    7   13 o   7.0040   0.2447   6.9400   0.3629   7.0680   0.3282 -0.1281000 0.4893000 
1 1 1   20    7   16 o   4.3820   0.3879   3.9500   0.5624   4.8140   0.5344 -0.8640000 0.7758000 
1 1 1   20    7   19 o   6.2670   0.4336   5.7640   0.6404   6.7700   0.5847 -1.006000 0.8672000 
1 1 1   20    8  -21 o   1.3630   0.4809   1.2650   0.6307   1.4600   0.7262 -0.1950000 0.9618000 
1 1 1   20    8  -18 o   4.4070   0.4599   4.5600   0.6665   4.2540   0.6340 0.3059000 0.9199000 
1 1 1   20    8  -15 o   6.0890   0.3581   5.8020   0.4988   6.3760   0.5140 -0.5747000 0.7162000 
1 1 1   20    8  -12 o   6.0410   0.4627   6.0410   0.4627  ?   ?       ?      ? 
1 1 1   20    8   -9 o   15.420   0.2594   15.440   0.3774   15.390   0.3561 0.4847000E-01 0.5189000 
1 1 1   20    8   -6 o   9.4050   0.2002   9.4320   0.3173   9.3790   0.2442 0.5289000E-01 0.4004000 
1 1 1   20    8   -3 o   14.120   0.3228   14.070   0.5397   14.160   0.3545 -0.8759000E-01 0.6457000 
1 1 1   20    8    0 o   29.210   0.4530   29.210   0.4530  ?   ?       ?      ? 
1 1 1   20    8    3 o   5.0490   0.2177   5.0930   0.3073   5.0040   0.3086 0.8858000E-01 0.4354000 
1 1 1   20    8    6 o   10.040   0.1768   10.050   0.2547   10.040   0.2452 0.1636000E-01 0.3536000 
1 1 1   20    8    9 o   7.4030   0.1991   7.7310   0.2697   7.0740   0.2928 0.6577000 0.3981000 
1 1 1   20    8   12 o   2.7680   0.6673   1.7130   0.6434   3.8240   1.1690 -2.111000 1.335000 
1 1 1   20    8   15 o   6.6740   0.3022   6.5910   0.3421   6.7580   0.4982 -0.1669000 0.6043000 
1 1 1   20    8   18 o   6.3520   0.4540   6.9910   0.4079   5.7120   0.8112 1.279000 0.9080000 
1 1 1   20    8   21 o   1.2230   0.4299   1.1090   0.5633   1.3360   0.6495 -0.2271000 0.8597000 
1 1 1   20    9  -19 o   1.5290   0.4989   1.6920   0.7543   1.3670   0.6533 0.3250000 0.9978000 
1 1 1   20    9  -16 o   2.3090   0.7046   2.5410   1.1400   2.0780   0.8279 0.4625000 1.409000 
1 1 1   20    9  -13 o   2.3870   0.5976   2.5080   0.8624   2.2670   0.8275 0.2413000 1.195000 
1 1 1   20    9  -10 o   16.740   0.2570   16.530   0.4043   16.960   0.3173 -0.4302000 0.5140000 
1 1 1   20    9   -7 o   17.660   0.2243   17.860   0.3236   17.460   0.3106 0.3922000 0.4486000 
1 1 1   20    9   -4 o   8.0660   0.3400   12.230   0.4132   3.9040   0.5400 8.323000 0.6799000 
1 1 1   20    9   -1 o   14.290   0.2964   14.080   0.2672   14.510   0.5291 -0.4347000 0.5927000 
1 1 1   20    9    2 o   10.830   0.2253   10.880   0.3464   10.780   0.2883 0.9135000E-01 0.4507000 
1 1 1   20    9    5 o   16.440   0.2567   16.300   0.3782   16.580   0.3471 -0.2872000 0.5134000 
1 1 1   20    9    8 o   11.680   0.1843   11.570   0.2548   11.790   0.2663 -0.2175000 0.3685000 
1 1 1   20    9   11 o   14.730   0.2426   14.120   0.2826   15.340   0.3945 -1.225000 0.4853000 
1 1 1   20    9   17 o   5.3060   0.3616   5.0560   0.4981   5.5560   0.5244 -0.5004000 0.7232000 
1 1 1   20    9   20 o   1.6870   0.5339   1.6740   0.7454   1.7010   0.7645 -0.2687000E-01 1.068000 
1 1 1   20   10  -20 o   2.2960   0.6095   2.2460   0.8635   2.3470   0.8604 -0.1010000 1.219000 
1 1 1   20   10  -17 o   1.7880   0.5469   1.9640   0.8160   1.6110   0.7285 0.3527000 1.094000 
1 1 1   20   10  -14 f   3.8680   0.5315   3.4970   0.8039   4.2390   0.6957 -0.7419000 1.063000 
1 1 1   20   10  -11 o   8.3750   0.2267   8.1550   0.3438   8.5940   0.2955 -0.4390000 0.4533000 
1 1 1   20   10   -8 o   4.2000   0.3903   4.1490   0.6736   4.2510   0.3944 -0.1020000 0.7805000 
1 1 1   20   10   -5 o   9.5360   0.2090   9.5210   0.3320   9.5500   0.2538 -0.2891000E-01 0.4179000 
1 1 1   20   10   -2 o   9.3370   0.2831   5.7170   0.4005   12.960   0.4003 -7.240000 0.5662000 
1 1 1   20   10    1 o   12.360   0.2532   12.360   0.2532  ?   ?       ?      ? 
1 1 1   20   10    4 o   18.250   0.2572   18.750   0.4094   17.750   0.3115 1.004000 0.5144000 
1 1 1   20   10    7 o   20.480   0.2437   20.830   0.3475   20.130   0.3419 0.6950000 0.4875000 
1 1 1   20   10   10 o   3.9330   0.3373   4.0810   0.4154   3.7860   0.5316 0.2951000 0.6746000 
1 1 1   20   10   13 o   8.8750   0.4297  ?   ?    8.8750   0.4297      ?      ? 
1 1 1   20   10   16 f   2.4730   0.5722   2.5430   0.7553   2.4030   0.8597 0.1396000 1.144000 
1 1 1   20   10   19 o   1.9950   0.6041   1.7120   0.7413   2.2770   0.9540 -0.5649000 1.208000 
1 1 1   20   11  -18 o   1.5410   0.5063   1.5700   0.7280   1.5130   0.7037 0.5701000E-01 1.013000 
1 1 1   20   11  -15 o   5.8940   0.5304   5.5160   0.6772   6.2720   0.8164 -0.7560000 1.061000 
1 1 1   20   11  -12 o   8.6510   0.3027   8.2050   0.4741   9.0980   0.3767 -0.8926000 0.6055000 
1 1 1   20   11   -9 o   6.8870   0.3709  ?   ?    6.8870   0.3709      ?      ? 
1 1 1   20   11   -6 o   10.530   0.1895   10.750   0.2742   10.310   0.2616 0.4426000 0.3789000 
1 1 1   20   11   -3 o   8.5280   0.3719   8.5280   0.3719  ?   ?       ?      ? 
1 1 1   20   11    0 o   10.150   0.2265   10.130   0.3364   10.170   0.3034 -0.3718000E-01 0.4530000 
1 1 1   20   11    3 f   18.790   0.2560   19.130   0.3998   18.450   0.3198 0.6758000 0.5120000 
1 1 1   20   11    6 o   24.380   0.2806   24.360   0.3938   24.400   0.3998 -0.4184000E-01 0.5612000 
1 1 1   20   11    9 o   15.950   0.2128   15.910   0.2929   15.990   0.3086 -0.7724000E-01 0.4255000 
1 1 1   20   11   12 o   5.9890   0.3481   5.6600   0.3937   6.3190   0.5741 -0.6589000 0.6961000 
1 1 1   20   11   15 o   8.7860   0.3291   8.7860   0.3291  ?   ?       ?      ? 
1 1 1   20   11   18 o   3.5880   0.5904   4.5390   0.7433   2.6370   0.9174 1.902000 1.181000 
1 1 1   20   12  -19 o   1.3720   0.4626   1.2360   0.6051   1.5070   0.6999 -0.2709000 0.9252000 
1 1 1   20   12  -16 o   3.4070   0.5157   2.1130   0.8672   4.7010   0.5584 -2.589000 1.031000 
1 1 1   20   12  -13 o   8.1940   0.2703   8.1100   0.4065   8.2790   0.3565 -0.1686000 0.5407000 
1 1 1   20   12  -10 o   7.8680   0.4889   7.8680   0.4889  ?   ?       ?      ? 
1 1 1   20   12   -7 o   7.4410   0.2095   7.7610   0.3030   7.1200   0.2894 0.6406000 0.4190000 
1 1 1   20   12   -4 o   18.210   0.3269  ?   ?    18.210   0.3269      ?      ? 
1 1 1   20   12   -1 o   4.9240   0.2490   4.7020   0.3225   5.1460   0.3795 -0.4443000 0.4980000 
1 1 1   20   12    2 o   8.4510   0.1956   8.3470   0.2947   8.5540   0.2572 -0.2072000 0.3912000 
1 1 1   20   12    5 o   15.250   0.2056   15.400   0.2895   15.100   0.2920 0.2925000 0.4112000 
1 1 1   20   12    8 o   2.7250   0.4380   2.7480   0.6146   2.7030   0.6242 0.4524000E-01 0.8760000 
1 1 1   20   12   11 o   15.580   0.2572   15.700   0.4023   15.460   0.3206 0.2365000 0.5144000 
1 1 1   20   12   14 o   3.0200   0.5204   3.7780   0.5476   2.2620   0.8850 1.516000 1.041000 
1 1 1   20   12   17 o   5.2360   0.5743   6.8340   0.4095   3.6370   1.0730 3.197000 1.149000 
1 1 1   20   13  -17 o   2.1490   0.5725   1.8850   0.8074   2.4130   0.8118 -0.5282000 1.145000 
1 1 1   20   13  -14 o   7.8870   0.3220   7.5080   0.4282   8.2660   0.4809 -0.7584000 0.6439000 
1 1 1   20   13  -11 o   2.0340   0.5473   1.8650   0.7919   2.2040   0.7557 -0.3386000 1.095000 
1 1 1   20   13   -8 o   13.210   0.2452   13.460   0.3919   12.970   0.2948 0.4960000 0.4904000 
1 1 1   20   13   -5 o   5.7920   0.2885   6.0480   0.4278   5.5370   0.3873 0.5118000 0.5771000 
1 1 1   20   13   -2 o   7.6840   0.3797   7.6840   0.3797  ?   ?       ?      ? 
1 1 1   20   13    1 o   13.660   0.2180   13.830   0.2771   13.480   0.3367 0.3406000 0.4361000 
1 1 1   20   13    4 o   6.5590   0.2308   6.0460   0.3621   7.0730   0.2864 -1.027000 0.4617000 
1 1 1   20   13    7 o   11.140   0.1941   11.160   0.2728   11.120   0.2761 0.4344000E-01 0.3881000 
1 1 1   20   13   10 o   4.5620   0.4509   4.5620   0.4509  ?   ?       ?      ? 
1 1 1   20   13   13 o   6.0840   0.4977  ?   ?    6.0840   0.4977      ?      ? 
1 1 1   20   13   16 o   6.4660   0.3479   7.3280   0.3727   5.6050   0.5874 1.723000 0.6957000 
1 1 1   20   13   19 o   1.3540   0.4740   1.5600   0.7458   1.1490   0.5853 0.4114000 0.9480000 
1 1 1   20   14  -18 o   2.4500   0.5654   1.8200   0.7687   3.0810   0.8292 -1.261000 1.131000 
1 1 1   20   14  -15 o   2.3700   0.5964   1.9290   0.8587   2.8110   0.8279 -0.8820000 1.193000 
1 1 1   20   14  -12 o   3.1640   0.5944   2.9220   0.9866   3.4060   0.6632 -0.4836000 1.189000 
1 1 1   20   14   -9 o   12.100   0.2215   12.130   0.3229   12.060   0.3033 0.6041000E-01 0.4430000 
1 1 1   20   14   -6 f   4.0170   0.3477   4.4110   0.4886   3.6230   0.4948 0.7877000 0.6954000 
1 1 1   20   14   -3 o   20.070   0.3105   19.600   0.4392   20.530   0.4389 -0.9327000 0.6209000 
1 1 1   20   14    0 o   13.300   0.2753   13.300   0.2753  ?   ?       ?      ? 
1 1 1   20   14    3 o   16.860   0.2192   16.910   0.3095   16.800   0.3103 0.1171000 0.4383000 
1 1 1   20   14    6 o   8.5990   0.2021   8.7120   0.2852   8.4870   0.2865 0.2244000 0.4042000 
1 1 1   20   14    9 o   4.7370   0.3423   5.1690   0.4580   4.3040   0.5088 0.8653000 0.6845000 
1 1 1   20   14   12 o   3.4050   0.5957   3.6560   0.5800   3.1530   1.0410 0.5030000 1.191000 
1 1 1   20   14   15 o   3.3300   0.5531   3.1130   0.7238   3.5460   0.8365 -0.4335000 1.106000 
1 1 1   20   14   18 o   1.2160   0.4250   1.2660   0.6186   1.1650   0.5830 0.1017000 0.8501000 
1 1 1   20   15  -16 o   1.7030   0.5240   1.5970   0.7238   1.8100   0.7579 -0.2135000 1.048000 
1 1 1   20   15  -13 o   6.7100   0.3793   6.3460   0.6481   7.0730   0.3942 -0.7267000 0.7586000 
1 1 1   20   15  -10 o   6.5640   0.3240   6.3650   0.5256   6.7630   0.3789 -0.3974000 0.6479000 
1 1 1   20   15   -7 o   14.010   0.2500   14.320   0.3991   13.700   0.3011 0.6239000 0.4999000 
1 1 1   20   15   -4 o   6.8850   0.4786  ?   ?    6.8850   0.4786      ?      ? 
1 1 1   20   15   -1 o   5.0860   0.3390   5.0860   0.3390  ?   ?       ?      ? 
1 1 1   20   15    2 o   10.780   0.2100   10.540   0.3203   11.030   0.2718 -0.4955000 0.4201000 
1 1 1   20   15    5 o   11.060   0.1933   11.190   0.2643   10.930   0.2822 0.2537000 0.3866000 
1 1 1   20   15    8 o   7.6560   0.2292   7.7460   0.3046   7.5670   0.3425 0.1787000 0.4584000 
1 1 1   20   15   11 o   2.3150   0.5594   2.3380   0.7299   2.2920   0.8480 0.4630000E-01 1.119000 
1 1 1   20   15   14 o   2.2610   0.5522   2.6920   0.7823   1.8300   0.7796 0.8628000 1.104000 
1 1 1   20   15   17 o   1.5210   0.5193   1.5310   0.7319   1.5120   0.7369 0.1944000E-01 1.039000 
1 1 1   20   16  -17 o   1.2040   0.4177   1.2160   0.5947   1.1930   0.5867 0.2213000E-01 0.8354000 
1 1 1   20   16  -14 o   1.9440   0.6022   2.1390   0.9096   1.7490   0.7895 0.3898000 1.204000 
1 1 1   20   16  -11 o   14.940   0.2459   14.770   0.3565   15.120   0.3389 -0.3488000 0.4919000 
1 1 1   20   16   -8 o   11.170   0.2271   11.240   0.3240   11.110   0.3183 0.1372000 0.4542000 
1 1 1   20   16   -5 o   11.950   0.3725   11.950   0.3725  ?   ?       ?      ? 
1 1 1   20   16   -2 o   7.5100   0.2372   7.6930   0.2895   7.3260   0.3758 0.3677000 0.4744000 
1 1 1   20   16    1 f   9.1570   0.2116   9.0900   0.2650   9.2250   0.3300 -0.1358000 0.4232000 
1 1 1   20   16    4 o   2.9720   0.4254   2.9860   0.5905   2.9590   0.6124 0.2667000E-01 0.8507000 
1 1 1   20   16    7 o   13.410   0.2136   13.550   0.2996   13.270   0.3045 0.2753000 0.4272000 
1 1 1   20   16   10 o   6.8450   0.2748   6.8110   0.3451   6.8780   0.4278 -0.6614000E-01 0.5496000 
1 1 1   20   16   13 o   3.1700   0.5713   3.0210   0.7144   3.3180   0.8918 -0.2967000 1.143000 
1 1 1   20   16   16 o   1.4600   0.5031   1.3600   0.6661   1.5600   0.7541 -0.1999000 1.006000 
1 1 1   20   17  -15 o   1.4840   0.4981   1.5170   0.7322   1.4520   0.6755 0.6519000E-01 0.9962000 
1 1 1   20   17  -12 o   6.5260   0.3135   6.3380   0.4765   6.7140   0.4076 -0.3755000 0.6271000 
1 1 1   20   17   -9 o   7.0440   0.3060   7.2470   0.4108   6.8410   0.4536 0.4064000 0.6120000 
1 1 1   20   17   -6 o   3.0400   0.4977   3.5930   0.6299   2.4880   0.7706 1.106000 0.9953000 
1 1 1   20   17   -3 o   4.1560   0.4009   4.2050   0.4403   4.1060   0.6702 0.9887000E-01 0.8019000 
1 1 1   20   17    0 o   10.940   0.3703   10.940   0.3703  ?   ?       ?      ? 
1 1 1   20   17    3 o   6.1320   0.2314   6.0590   0.3279   6.2040   0.3265 -0.1445000 0.4627000 
1 1 1   20   17    6 o   6.7840   0.2543   7.2750   0.3384   6.2920   0.3798 0.9835000 0.5086000 
1 1 1   20   17    9 o   6.7280   0.2983   7.1430   0.3607   6.3120   0.4751 0.8302000 0.5965000 
1 1 1   20   17   12 o   4.0950   0.7473   4.8710   1.2490   3.3190   0.8216 1.553000 1.495000 
1 1 1   20   17   15 o   1.3100   0.4433   1.3460   0.6362   1.2740   0.6175 0.7187000E-01 0.8865000 
1 1 1   20   18  -13 o   1.8970   0.5600   2.5240   0.9425   1.2690   0.6049 1.256000 1.120000 
1 1 1   20   18  -10 o   2.2770   0.5729   2.1970   0.8257   2.3580   0.7943 -0.1605000 1.146000 
1 1 1   20   18   -7 o   6.2740   0.3170   6.0210   0.4231   6.5260   0.4723 -0.5052000 0.6341000 
1 1 1   20   18   -4 o   6.2070   0.5159  ?   ?    6.2070   0.5159      ?      ? 
1 1 1   20   18   -1 o   3.8010   0.4324   3.0180   0.5761   4.5830   0.6451 -1.565000 0.8648000 
1 1 1   20   18    2 o   3.5310   0.4200   3.0610   0.6845   4.0000   0.4868 -0.9391000 0.8399000 
1 1 1   20   18    5 o   18.780   0.2709   18.940   0.4107   18.610   0.3532 0.3295000 0.5417000 
1 1 1   20   18    8 o   6.6590   0.3195   6.9650   0.4733   6.3540   0.4292 0.6116000 0.6389000 
1 1 1   20   18   11 o   4.9600   0.3503   4.9340   0.4643   4.9860   0.5246 -0.5265000E-01 0.7006000 
1 1 1   20   18   14 o   1.4080   0.4623   1.4590   0.6686   1.3560   0.6387 0.1021000 0.9247000 
1 1 1   20   19  -14 o   1.3010   0.4327   1.0640   0.5311   1.5380   0.6834 -0.4742000 0.8655000 
1 1 1   20   19  -11 o   2.6990   0.5733   2.7870   0.8374   2.6120   0.7833 0.1746000 1.147000 
1 1 1   20   19   -8 o   5.0640   0.4071   5.2370   0.5059   4.8910   0.6380 0.3466000 0.8143000 
1 1 1   20   19   -5 o   12.100   0.2775   12.120   0.4098   12.090   0.3744 0.2800000E-01 0.5551000 
1 1 1   20   19   -2 o   2.8090   0.6520   2.9420   0.6875   2.6760   1.1080 0.2659000 1.304000 
1 1 1   20   19    1 o   5.3670   0.6349   5.9450   0.3853   4.7890   1.2100 1.156000 1.270000 
1 1 1   20   19    4 o   3.2170   0.5816   3.7330   0.7024   2.7020   0.9272 1.031000 1.163000 
1 1 1   20   19    7 o   10.520   0.2248   10.970   0.3130   10.070   0.3227 0.9031000 0.4496000 
1 1 1   20   19   10 o   4.1130   0.4294   4.2790   0.5461   3.9470   0.6629 0.3320000 0.8589000 
1 1 1   20   19   13 o   1.4800   0.4773   1.4170   0.6585   1.5440   0.6910 -0.1269000 0.9546000 
1 1 1   20   20  -12 o   1.6510   0.5119   1.5500   0.7251   1.7520   0.7229 -0.2027000 1.024000 
1 1 1   20   20   -9 o   3.8840   0.4428   3.9400   0.6512   3.8280   0.6003 0.1117000 0.8857000 
1 1 1   20   20   -6 o   6.0550   0.3581   6.2610   0.4066   5.8480   0.5896 0.4127000 0.7162000 
1 1 1   20   20   -3 o   2.1590   0.6759   1.3940   0.6616   2.9240   1.1790 -1.530000 1.352000 
1 1 1   20   20    0 o   3.8050   0.5589   3.9880   0.6559   3.6220   0.9051 0.3658000 1.118000 
1 1 1   20   20    3 o   4.7890   0.4739   6.2290   0.4606   3.3480   0.8283 2.882000 0.9478000 
1 1 1   20   20    6 o   4.3960   0.4047   4.7550   0.5736   4.0360   0.5712 0.7191000 0.8095000 
1 1 1   20   20    9 o   4.8290   0.4126   4.7470   0.6514   4.9110   0.5066 -0.1645000 0.8252000 
1 1 1   20   20   12 o   1.7840   0.5517   2.1300   0.8861   1.4370   0.6575 0.6929000 1.103000 
1 1 1   20   21  -10 o   2.0100   0.5841   1.9210   0.8234   2.1000   0.8287 -0.1791000 1.168000 
1 1 1   20   21   -7 o   3.7730   0.5123   3.6180   0.7993   3.9280   0.6412 -0.3096000 1.025000 
1 1 1   20   21   -4 o   7.2750   0.3098   7.7240   0.3324   6.8250   0.5229 0.8989000 0.6196000 
1 1 1   20   21   -1 f   6.8180   0.3445   5.8360   0.4999   7.7990   0.4740 -1.964000 0.6889000 
1 1 1   20   21    2 o   5.9360   0.5398   5.6520   1.0070   6.2200   0.3886 -0.5681000 1.080000 
1 1 1   20   21    5 o   3.8650   0.4209   4.3050   0.5453   3.4250   0.6412 0.8798000 0.8418000 
1 1 1   20   21    8 o   5.4080   0.3240   5.5460   0.4459   5.2700   0.4701 0.2760000 0.6479000 
1 1 1   20   21   11 o   1.5380   0.4830   1.8160   0.7522   1.2600   0.6059 0.5553000 0.9659000 
1 1 1   20   22  -11 o   1.7620   0.5171   1.6610   0.7318   1.8630   0.7308 -0.2024000 1.034000 
1 1 1   20   22   -8 o   1.3390   0.4405   1.4820   0.6666   1.1970   0.5760 0.2846000 0.8810000 
1 1 1   20   22   -5 o   5.1690   0.3808   5.5860   0.5296   4.7530   0.5473 0.8321000 0.7616000 
1 1 1   20   22   -2 o   1.8780   0.5631   1.5090   0.6590   2.2460   0.9132 -0.7365000 1.126000 
1 1 1   20   22    1 o   6.2180   0.3295   7.0350   0.3361   5.4000   0.5670 1.635000 0.6591000 
1 1 1   20   22    4 o   6.0540   0.2776   6.5050   0.3730   5.6030   0.4114 0.9024000 0.5553000 
1 1 1   20   22    7 o   4.3680   0.3553   4.2680   0.4994   4.4690   0.5054 -0.2005000 0.7105000 
1 1 1   20   22   10 f   4.0330   0.4336   4.0380   0.6430   4.0280   0.5818 0.1052000E-01 0.8671000 
1 1 1   20   23   -9 o   1.9110   0.5359   1.7650   0.7112   2.0570   0.8017 -0.2927000 1.072000 
1 1 1   20   23   -6 o   4.0670   0.4886   3.3710   0.8192   4.7620   0.5329 -1.391000 0.9773000 
1 1 1   20   23   -3 o   3.1820   0.5446   2.8250   0.6445   3.5390   0.8780 -0.7141000 1.089000 
1 1 1   20   23    0 o   5.5080   0.3714   6.3140   0.3535   4.7020   0.6534 1.611000 0.7429000 
1 1 1   20   23    3 o   6.8930   0.2892   7.3160   0.4367   6.4690   0.3792 0.8471000 0.5784000 
1 1 1   20   23    6 o   1.4650   0.4596   1.3930   0.6316   1.5370   0.6678 -0.1446000 0.9191000 
1 1 1   20   23    9 o   3.8670   0.4306   4.8670   0.5106   2.8680   0.6935 1.998000 0.8612000 
1 1 1   20   24   -7 o   5.2640   0.3122   5.3390   0.3921   5.1890   0.4860 0.1503000 0.6244000 
1 1 1   20   24   -4 o   1.3820   0.4358   1.5800   0.6417   1.1840   0.5898 0.3967000 0.8716000 
1 1 1   20   24   -1 f   3.4090   0.5133   3.9590   0.4600   2.8580   0.9177 1.101000 1.027000 
1 1 1   20   24    2 o   3.6790   0.4272   4.0250   0.6126   3.3320   0.5954 0.6930000 0.8543000 
1 1 1   20   24    5 o   1.6650   0.4772   2.0750   0.7528   1.2540   0.5868 0.8204000 0.9545000 
1 1 1   20   24    8 o   1.3040   0.4315   1.3760   0.6412   1.2330   0.5776 0.1424000 0.8630000 
1 1 1   20   25   -5 o   1.7930   0.5060   1.8930   0.6710   1.6930   0.7575 0.1999000 1.012000 
1 1 1   20   25   -2 o   4.3990   0.3245   4.0890   0.4329   4.7080   0.4835 -0.6194000 0.6490000 
1 1 1   20   25    1 o   3.5220   0.4551   3.7130   0.4872   3.3300   0.7688 0.3830000 0.9101000 
1 1 1   20   25    4 o   2.7020   0.4608   3.0370   0.6545   2.3670   0.6488 0.6699000 0.9216000 
1 1 1   20   26    0 o   2.2100   0.5132   2.3070   0.6359   2.1120   0.8057 0.1946000 1.026000 
1 1 1   21    1  -22 o   1.3570   0.4658   1.3800   0.6630   1.3340   0.6546 0.4581000E-01 0.9317000 
1 1 1   21    1  -19 o   3.8670   0.5189   4.5990   0.5454   3.1340   0.8829 1.465000 1.038000 
1 1 1   21    1  -16 o   10.960   0.2322   10.400   0.2758   11.510   0.3735 -1.106000 0.4643000 
1 1 1   21    1  -13 o   2.9250   0.4838   2.9250   0.4838  ?   ?       ?      ? 
1 1 1   21    1  -10 o   22.460   0.2951   22.450   0.3686   22.460   0.4610 -0.9010000E-02 0.5903000 
1 1 1   21    1   -7 o   21.710   0.2683   22.040   0.3051   21.370   0.4414 0.6734000 0.5366000 
1 1 1   21    1   -4 o   12.820   0.2639   12.570   0.2004   13.060   0.4883 -0.4856000 0.5278000 
1 1 1   21    1   -1 o   25.430   0.5047  ?   ?    25.430   0.5047      ?      ? 
1 1 1   21    1    2 o   5.7260   0.2338   5.4950   0.3297   5.9580   0.3316 -0.4633000 0.4676000 
1 1 1   21    1    5 o   16.570   0.2191   16.460   0.3676   16.690   0.2385 -0.2345000 0.4382000 
1 1 1   21    1    8 o   11.780   0.2032   11.850   0.3277   11.710   0.2402 0.1406000 0.4063000 
1 1 1   21    1   11 o   11.120   0.2524   11.020   0.4545   11.210   0.2195 -0.1882000 0.5047000 
1 1 1   21    1   14 o   2.5890   0.4881   2.1460   0.7887   3.0320   0.5753 -0.8851000 0.9762000 
1 1 1   21    1   17 o   1.6040   0.5344   1.7990   0.8590   1.4090   0.6359 0.3905000 1.069000 
1 1 1   21    1   20 o   4.6750   0.6346   5.1460   1.1410   4.2040   0.5568 0.9425000 1.269000 
1 1 1   21    1   23 o   1.2910   0.4441   1.1520   0.5828   1.4310   0.6702 -0.2796000 0.8882000 
1 1 1   21    2  -20 f   2.7670   0.8186   2.7670   0.8186  ?   ?       ?      ? 
1 1 1   21    2  -17 o   8.3490   0.3053   8.6070   0.4416   8.0900   0.4216 0.5166000 0.6106000 
1 1 1   21    2  -14 o   6.7610   0.3531   6.7610   0.3531  ?   ?       ?      ? 
1 1 1   21    2  -11 o   13.280   0.3378   13.280   0.3378  ?   ?       ?      ? 
1 1 1   21    2   -8 o   11.640   0.2312   11.640   0.2312  ?   ?       ?      ? 
1 1 1   21    2   -5 o   2.3530   0.5425   2.3650   0.8216   2.3420   0.7088 0.2209000E-01 1.085000 
1 1 1   21    2   -2 o   16.490   0.2192   16.690   0.2410   16.280   0.3661 0.4147000 0.4383000 
1 1 1   21    2    1 o   11.030   0.2223   10.720   0.3076   11.330   0.3211 -0.6148000 0.4446000 
1 1 1   21    2    4 o   13.730   0.1977   13.720   0.3366   13.750   0.2074 -0.2610000E-01 0.3954000 
1 1 1   21    2    7 o   8.0440   0.2049   8.1730   0.3297   7.9150   0.2435 0.2575000 0.4099000 
1 1 1   21    2   10 o   5.3310   0.2639   5.3440   0.4682   5.3190   0.2435 0.2482000E-01 0.5278000 
1 1 1   21    2   13 o   13.740   0.2362   13.800   0.3728   13.680   0.2900 0.1239000 0.4724000 
1 1 1   21    2   16 o   8.0070   0.3195   9.8220   0.3945   6.1920   0.5027 3.630000 0.6390000 
1 1 1   21    2   19 o   5.1180   0.5114   4.9380   0.7353   5.2980   0.7110 -0.3606000 1.023000 
1 1 1   21    2   22 o   1.5320   0.5084   1.5690   0.7429   1.4960   0.6942 0.7263000E-01 1.017000 
1 1 1   21    3  -21 o   1.9590   0.5823   1.8930   0.7858   2.0250   0.8596 -0.1320000 1.165000 
1 1 1   21    3  -18 o   2.7480   0.6060   2.6360   0.8150   2.8590   0.8972 -0.2229000 1.212000 
1 1 1   21    3  -15 o   11.250   0.2320   11.260   0.2674   11.240   0.3791 0.1892000E-01 0.4639000 
1 1 1   21    3  -12 o   8.6140   0.2479   8.5600   0.3107   8.6670   0.3863 -0.1070000 0.4958000 
1 1 1   21    3   -9 o   18.770   0.3261  ?   ?    18.770   0.3261      ?      ? 
1 1 1   21    3   -6 o   29.620   0.3262   29.340   0.4588   29.900   0.4638 -0.5561000 0.6524000 
1 1 1   21    3   -3 o   4.1640   0.2601   3.8550   0.4684   4.4730   0.2263 -0.6184000 0.5203000 
1 1 1   21    3    0 o   5.9750   0.2908   6.0790   0.5558   5.8720   0.1715 0.2072000 0.5816000 
1 1 1   21    3    3 o   10.550   0.1498   10.230   0.2039   10.860   0.2196 -0.6278000 0.2996000 
1 1 1   21    3    6 o   4.9000   0.2363   5.1000   0.4024   4.7010   0.2477 0.3984000 0.4726000 
1 1 1   21    3    9 o   25.430   0.3234   25.300   0.5042   25.560   0.4050 -0.2589000 0.6467000 
1 1 1   21    3   12 o   14.360   0.2581   14.260   0.3741   14.460   0.3557 -0.2009000 0.5162000 
1 1 1   21    3   15 o   4.2890   0.4052   4.1240   0.6840   4.4550   0.4346 -0.3302000 0.8104000 
1 1 1   21    3   18 o   1.7980   0.5572   1.7360   0.8208   1.8610   0.7537 -0.1253000 1.114000 
1 1 1   21    3   21 o   1.7150   0.5491   2.0050   0.8698   1.4250   0.6705 0.5800000 1.098000 
1 1 1   21    4  -22 o   1.9840   0.5959   1.5970   0.7380   2.3700   0.9357 -0.7733000 1.192000 
1 1 1   21    4  -19 o   2.1640   0.6165   2.3300   0.8143   1.9980   0.9258 0.3323000 1.233000 
1 1 1   21    4  -16 f   5.6350   0.4251   6.0190   0.4846   5.2510   0.6985 0.7688000 0.8502000 
1 1 1   21    4  -13 o   12.990   0.3717   12.990   0.3717  ?   ?       ?      ? 
1 1 1   21    4  -10 o   7.4960   0.3641  ?   ?    7.4960   0.3641      ?      ? 
1 1 1   21    4   -7 o   24.560   0.2777   24.660   0.3968   24.470   0.3887 0.1896000 0.5555000 
1 1 1   21    4   -4 o   9.7860   0.2316   9.8510   0.3328   9.7210   0.3221 0.1296000 0.4631000 
1 1 1   21    4   -1 o   5.1640   0.1525   5.3440   0.2354   4.9840   0.1939 0.3599000 0.3050000 
1 1 1   21    4    2 o   25.390   0.2806   25.020   0.3908   25.760   0.4027 -0.7341000 0.5611000 
1 1 1   21    4    5 o   8.5210   0.1505   8.5280   0.2074   8.5150   0.2182 0.1283000E-01 0.3011000 
1 1 1   21    4    8 o   17.140   0.2102   17.290   0.2977   16.980   0.2970 0.3153000 0.4205000 
1 1 1   21    4   11 o   8.1360   0.2265   8.3770   0.3655   7.8940   0.2676 0.4827000 0.4530000 
1 1 1   21    4   14 o   16.740   0.2605   16.400   0.4027   17.080   0.3305 -0.6839000 0.5210000 
1 1 1   21    4   17 o   1.9750   0.5634   1.7720   0.7969   2.1780   0.7966 -0.4057000 1.127000 
1 1 1   21    4   20 o   2.4770   0.6305   3.0060   0.9814   1.9470   0.7919 1.058000 1.261000 
1 1 1   21    5  -20 o   1.7060   0.5978   1.4640   0.6951   1.9490   0.9728 -0.4853000 1.196000 
1 1 1   21    5  -17 f   2.7420   0.8376  ?   ?    2.7420   0.8376      ?      ? 
1 1 1   21    5  -14 o   7.4650   0.3132   6.8000   0.4587   8.1300   0.4265 -1.330000 0.6264000 
1 1 1   21    5  -11 o   5.4810   0.3353   5.3230   0.4798   5.6400   0.4686 -0.3172000 0.6706000 
1 1 1   21    5   -8 f   5.2400   0.2240   5.4900   0.3094   4.9910   0.3240 0.4992000 0.4480000 
1 1 1   21    5   -5 o   6.1450   0.2453   5.3340   0.4218   6.9560   0.2505 -1.622000 0.4906000 
1 1 1   21    5   -2 o   5.3490   0.1761   5.4030   0.2804   5.2950   0.2132 0.1084000 0.3522000 
1 1 1   21    5    1 f   17.520   0.2089   17.740   0.2988   17.300   0.2922 0.4439000 0.4179000 
1 1 1   21    5    4 o   12.870   0.1737   12.810   0.2396   12.930   0.2515 -0.1218000 0.3474000 
1 1 1   21    5    7 f   11.210   0.2088   11.170   0.3334   11.250   0.2513 -0.7722000E-01 0.4175000 
1 1 1   21    5   10 o   15.530   0.2050   15.310   0.2850   15.740   0.2947 -0.4314000 0.4099000 
1 1 1   21    5   13 o   11.690   0.2381   11.590   0.3772   11.800   0.2907 -0.2120000 0.4762000 
1 1 1   21    5   16 o   7.9400   0.3741  ?   ?    7.9400   0.3741      ?      ? 
1 1 1   21    5   19 o   1.8770   0.5871   2.1190   0.8926   1.6340   0.7628 0.4849000 1.174000 
1 1 1   21    5   22 o   1.2670   0.4470   1.1970   0.6126   1.3380   0.6512 -0.1408000 0.8941000 
1 1 1   21    6  -21 o   1.3540   0.4733   1.3240   0.6684   1.3830   0.6703 -0.5865000E-01 0.9466000 
1 1 1   21    6  -18 o   2.4650   0.5840   3.2420   0.8492   1.6870   0.8019 1.555000 1.168000 
1 1 1   21    6  -15 o   3.9140   0.4855   4.0090   0.6762   3.8200   0.6969 0.1886000 0.9710000 
1 1 1   21    6  -12 o   6.2860   0.2638   5.9440   0.3860   6.6270   0.3596 -0.6831000 0.5276000 
1 1 1   21    6   -9 o   12.280   0.2159   12.030   0.2837   12.520   0.3256 -0.4856000 0.4319000 
1 1 1   21    6   -6 o   8.2320   0.2482   7.7530   0.3592   8.7110   0.3427 -0.9574000 0.4965000 
1 1 1   21    6   -3 o   10.680   0.1669   10.850   0.2447   10.520   0.2271 0.3267000 0.3338000 
1 1 1   21    6    0 o   10.520   0.1747   10.100   0.2605   10.930   0.2329 -0.8324000 0.3495000 
1 1 1   21    6    3 o   10.410   0.1586   10.470   0.2190   10.340   0.2295 0.1294000 0.3173000 
1 1 1   21    6    6 o   6.6760   0.2147   6.8230   0.2210   6.5290   0.3681 0.2937000 0.4293000 
1 1 1   21    6    9 o   11.560   0.1819   11.640   0.2535   11.470   0.2609 0.1672000 0.3638000 
1 1 1   21    6   12 o   8.8610   0.2278   9.1830   0.3162   8.5390   0.3279 0.6446000 0.4555000 
1 1 1   21    6   15 o   5.4770   0.5170  ?   ?    5.4770   0.5170      ?      ? 
1 1 1   21    6   18 o   2.6890   0.6754   2.2230   0.9148   3.1540   0.9940 -0.9311000 1.351000 
1 1 1   21    6   21 o   1.6830   0.5413   1.5190   0.7249   1.8480   0.8041 -0.3293000 1.083000 
1 1 1   21    7  -19 o   1.6850   0.5342   1.4910   0.7012   1.8790   0.8062 -0.3873000 1.068000 
1 1 1   21    7  -16 o   3.1890   0.6132   3.5270   0.8312   2.8500   0.9018 0.6767000 1.226000 
1 1 1   21    7  -13 o   6.6940   0.4793  ?   ?    6.6940   0.4793      ?      ? 
1 1 1   21    7  -10 o   18.220   0.2679   18.120   0.3338   18.330   0.4192 -0.2146000 0.5359000 
1 1 1   21    7   -7 o   6.0650   0.3109   6.0650   0.3109  ?   ?       ?      ? 
1 1 1   21    7   -4 o   11.260   0.2400   11.300   0.3405   11.220   0.3384 0.8013000E-01 0.4800000 
1 1 1   21    7   -1 o   8.9120   0.2114   8.8040   0.2651   9.0210   0.3295 -0.2166000 0.4229000 
1 1 1   21    7    2 o   16.320   0.2021   16.460   0.2856   16.180   0.2860 0.2842000 0.4042000 
1 1 1   21    7    5 o   19.610   0.2856   19.690   0.3840   19.520   0.4228 0.1675000 0.5711000 
1 1 1   21    7    8 o   8.6200   0.1809   8.5760   0.2438   8.6630   0.2674 -0.8693000E-01 0.3618000 
1 1 1   21    7   11 o   7.0730   0.2257   7.3960   0.2909   6.7510   0.3452 0.6452000 0.4514000 
1 1 1   21    7   17 o   4.9560   0.4417   5.6880   0.5853   4.2250   0.6616 1.463000 0.8833000 
1 1 1   21    7   20 o   1.7740   0.5635   1.9310   0.8501   1.6160   0.7400 0.3143000 1.127000 
1 1 1   21    8  -20 o   1.4890   0.4977   1.6160   0.7440   1.3620   0.6614 0.2541000 0.9955000 
1 1 1   21    8  -17 o   1.9890   0.5674   1.7860   0.7928   2.1930   0.8121 -0.4069000 1.135000 
1 1 1   21    8  -14 o   7.3120   0.3134   6.8450   0.5002   7.7790   0.3777 -0.9332000 0.6268000 
1 1 1   21    8  -11 o   6.6170   0.2447   6.7220   0.3706   6.5120   0.3197 0.2102000 0.4894000 
1 1 1   21    8   -8 o   8.4350   0.2258   9.1740   0.3398   7.6950   0.2975 1.479000 0.4516000 
1 1 1   21    8   -5 o   8.1040   0.3676   8.1040   0.3676  ?   ?       ?      ? 
1 1 1   21    8   -2 o   12.250   0.2572   12.460   0.3897   12.030   0.3359 0.4285000 0.5145000 
1 1 1   21    8    1 o   20.100   0.2359   20.280   0.3351   19.930   0.3323 0.3500000 0.4719000 
1 1 1   21    8    4 o   9.4480   0.1711   9.4550   0.2471   9.4420   0.2368 0.1296000E-01 0.3423000 
1 1 1   21    8    7 o   9.0810   0.1716   9.1100   0.2340   9.0530   0.2512 0.5703000E-01 0.3433000 
1 1 1   21    8   10 f   5.1890   0.2550   5.2650   0.3073   5.1120   0.4070 0.1533000 0.5100000 
1 1 1   21    8   13 o   10.690   0.2096   10.530   0.2869   10.860   0.3056 -0.3304000 0.4191000 
1 1 1   21    8   16 o   5.9500   0.3446   6.2670   0.3961   5.6320   0.5640 0.6358000 0.6892000 
1 1 1   21    8   19 o   1.3410   0.4724   1.4150   0.7102   1.2680   0.6233 0.1476000 0.9449000 
1 1 1   21    9  -18 o   2.8720   0.6038   3.0910   0.8569   2.6520   0.8509 0.4388000 1.208000 
1 1 1   21    9  -15 o   3.8270   0.5644   4.2430   0.8026   3.4100   0.7937 0.8330000 1.129000 
1 1 1   21    9  -12 o   3.9370   0.4737   4.4680   0.6875   3.4060   0.6517 1.062000 0.9473000 
1 1 1   21    9   -9 o   19.380   0.2771   19.090   0.3442   19.670   0.4344 -0.5833000 0.5542000 
1 1 1   21    9   -3 o   6.8860   0.1913   6.7070   0.2662   7.0650   0.2748 -0.3576000 0.3826000 
1 1 1   21    9    0 o   6.1990   0.2012   5.8410   0.2958   6.5580   0.2728 -0.7170000 0.4024000 
1 1 1   21    9    3 o   17.150   0.3108   16.750   0.2936   17.540   0.5479 -0.7935000 0.6216000 
1 1 1   21    9    6 o   8.2210   0.1761   8.2830   0.2392   8.1580   0.2586 0.1258000 0.3523000 
1 1 1   21    9    9 o   6.3460   0.2088   6.2340   0.2875   6.4580   0.3029 -0.2241000 0.4176000 
1 1 1   21    9   12 o   3.7650   0.7065   4.5010   1.2100   3.0290   0.7306 1.472000 1.413000 
1 1 1   21    9   15 o   2.5540   0.7746   2.5540   0.7746  ?   ?       ?      ? 
1 1 1   21    9   18 o   1.4370   0.4865   1.4640   0.6767   1.4090   0.6991 0.5412000E-01 0.9730000 
1 1 1   21   10  -19 f   1.5700   0.5007   1.9000   0.7962   1.2400   0.6074 0.6598000 1.001000 
1 1 1   21   10  -16 o   1.9610   0.5665   1.6590   0.7621   2.2620   0.8385 -0.6035000 1.133000 
1 1 1   21   10  -13 o   6.8930   0.2903   7.1860   0.4120   6.6000   0.4092 0.5865000 0.5806000 
1 1 1   21   10  -10 o   11.030   0.2549   11.000   0.3769   11.050   0.3432 -0.5378000E-01 0.5098000 
1 1 1   21   10   -7 o   7.9970   0.2435   7.8790   0.4012   8.1140   0.2760 -0.2344000 0.4870000 
1 1 1   21   10   -4 o   11.400   0.1858   11.420   0.2684   11.390   0.2570 0.2692000E-01 0.3716000 
1 1 1   21   10   -1 o   14.320   0.3085   14.180   0.5503   14.460   0.2789 -0.2755000 0.6169000 
1 1 1   21   10    2 o   6.5260   0.2478   6.1460   0.2970   6.9060   0.3968 -0.7602000 0.4957000 
1 1 1   21   10    5 o   32.050   0.3525   31.810   0.4928   32.300   0.5040 -0.4922000 0.7049000 
1 1 1   21   10    8 o   5.1420   0.2404   5.2190   0.3186   5.0650   0.3601 0.1545000 0.4808000 
1 1 1   21   10   11 o   2.7190   0.4437   3.7240   0.4744   1.7150   0.7499 2.009000 0.8874000 
1 1 1   21   10   14 o   6.8840   0.2858   6.8270   0.4018   6.9400   0.4065 -0.1131000 0.5716000 
1 1 1   21   10   17 f   5.6710   0.3816   6.4870   0.4256   4.8540   0.6336 1.633000 0.7632000 
1 1 1   21   10   20 o   1.0370   0.3774   1.0900   0.5620   0.9826   0.5038 0.1078000 0.7548000 
1 1 1   21   11  -17 o   4.1050   0.5163   3.8040   0.7939   4.4060   0.6603 -0.6024000 1.033000 
1 1 1   21   11  -14 o   1.8460   0.5719   1.8040   0.8207   1.8870   0.7966 -0.8331000E-01 1.144000 
1 1 1   21   11  -11 o   2.1860   0.5361   2.5620   0.7971   1.8100   0.7171 0.7521000 1.072000 
1 1 1   21   11   -8 o   17.750   0.2317   17.690   0.3326   17.800   0.3228 -0.1056000 0.4635000 
1 1 1   21   11   -5 o   13.880   0.2653   13.870   0.3776   13.880   0.3728 -0.7988000E-02 0.5306000 
1 1 1   21   11   -2 o   17.410   0.2472   17.490   0.3857   17.330   0.3094 0.1565000 0.4944000 
1 1 1   21   11    1 f   9.4700   0.2573  ?   ?    9.4700   0.2573      ?      ? 
1 1 1   21   11    4 o   3.0020   0.3953   2.3760   0.6762   3.6270   0.4098 -1.251000 0.7906000 
1 1 1   21   11    7 o   10.080   0.1898   10.090   0.2675   10.080   0.2695 0.1015000E-01 0.3797000 
1 1 1   21   11   10 o   10.470   0.1997   10.280   0.2701   10.650   0.2942 -0.3778000 0.3994000 
1 1 1   21   11   13 o   5.9380   0.3192   6.4970   0.3900   5.3790   0.5054 1.118000 0.6384000 
1 1 1   21   11   16 o   7.3700   0.2922   7.9150   0.3495   6.8260   0.4685 1.089000 0.5844000 
1 1 1   21   11   19 o   1.5380   0.5163   1.6330   0.7629   1.4440   0.6958 0.1897000 1.033000 
1 1 1   21   12  -18 o   1.7500   0.5477   1.6220   0.7553   1.8780   0.7935 -0.2557000 1.095000 
1 1 1   21   12  -15 o   4.5530   0.5072   5.1350   0.7599   3.9710   0.6721 1.164000 1.014000 
1 1 1   21   12  -12 o   2.4800   0.5776   2.8350   0.8584   2.1240   0.7731 0.7112000 1.155000 
1 1 1   21   12   -9 o   3.7060   0.5426   3.0010   0.9258   4.4110   0.5661 -1.410000 1.085000 
1 1 1   21   12   -6 o   7.2160   0.2692   7.6180   0.4042   6.8140   0.3558 0.8038000 0.5385000 
1 1 1   21   12   -3 o   12.570   0.2631   12.180   0.3739   12.970   0.3702 -0.7919000 0.5261000 
1 1 1   21   12    0 o   5.5940   0.2769   5.4420   0.3442   5.7450   0.4339 -0.3027000 0.5538000 
1 1 1   21   12    3 o   19.060   0.2326   19.070   0.3270   19.040   0.3309 0.3153000E-01 0.4652000 
1 1 1   21   12    6 o   13.010   0.1952   12.830   0.2683   13.180   0.2835 -0.3506000 0.3904000 
1 1 1   21   12    9 o   8.8110   0.2073   9.0640   0.2699   8.5570   0.3148 0.5066000 0.4146000 
1 1 1   21   12   12 o   1.7740   0.5317   1.5740   0.7191   1.9750   0.7835 -0.4004000 1.063000 
1 1 1   21   12   15 o   2.4620   0.5908   2.4960   0.7626   2.4280   0.9024 0.6822000E-01 1.182000 
1 1 1   21   12   18 o   2.3670   0.6402   2.9420   0.9965   1.7930   0.8039 1.150000 1.280000 
1 1 1   21   13  -16 o   3.3350   0.5630   3.3620   0.8099   3.3090   0.7824 0.5312000E-01 1.126000 
1 1 1   21   13  -13 o   5.9030   0.3418   5.8810   0.5320   5.9240   0.4294 -0.4258000E-01 0.6837000 
1 1 1   21   13  -10 f   11.830   0.2319   11.280   0.3467   12.390   0.3079 -1.109000 0.4637000 
1 1 1   21   13   -7 o   7.2030   0.3137   6.2900   0.5080   8.1170   0.3681 -1.827000 0.6274000 
1 1 1   21   13   -4 o   20.640   0.3223   20.720   0.4568   20.560   0.4548 0.1573000 0.6446000 
1 1 1   21   13   -1 o   3.9680   0.6039  ?   ?    3.9680   0.6039      ?      ? 
1 1 1   21   13    2 f   7.5370   0.1904   7.8390   0.2564   7.2350   0.2817 0.6036000 0.3809000 
1 1 1   21   13    5 o   16.700   0.2206   16.740   0.3101   16.660   0.3138 0.7534000E-01 0.4411000 
1 1 1   21   13    8 o   14.810   0.2152   14.950   0.2972   14.680   0.3114 0.2626000 0.4305000 
1 1 1   21   13   11 o   2.3890   0.6240   1.9710   0.8628   2.8070   0.9016 -0.8368000 1.248000 
1 1 1   21   13   14 o   5.1510   0.3554   4.7780   0.4785   5.5240   0.5256 -0.7458000 0.7107000 
1 1 1   21   13   17 o   2.8340   0.6077   3.3730   0.7427   2.2960   0.9622 1.077000 1.215000 
1 1 1   21   14  -17 o   1.9390   0.5617   1.9550   0.7892   1.9230   0.7995 0.3272000E-01 1.123000 
1 1 1   21   14  -14 o   3.5040   0.6473   2.7880   1.0020   4.2200   0.8194 -1.432000 1.295000 
1 1 1   21   14  -11 o   7.1590   0.3410   7.0720   0.5405   7.2450   0.4158 -0.1737000 0.6819000 
1 1 1   21   14   -8 o   11.060   0.2249   10.830   0.3273   11.290   0.3085 -0.4570000 0.4498000 
1 1 1   21   14   -5 o   11.700   0.2202   11.140   0.2919   12.260   0.3297 -1.119000 0.4403000 
1 1 1   21   14   -2 o   8.2630   0.3859  ?   ?    8.2630   0.3859      ?      ? 
1 1 1   21   14    1 o   11.970   0.1931   11.970   0.2710   11.960   0.2751 0.1270000E-01 0.3861000 
1 1 1   21   14    4 o   5.1190   0.2519   4.9890   0.3462   5.2480   0.3661 -0.2591000 0.5038000 
1 1 1   21   14    7 o   8.5530   0.2137   8.6870   0.2952   8.4190   0.3091 0.2681000 0.4274000 
1 1 1   21   14   10 o   8.3710   0.3306   8.0370   0.5670   8.7050   0.3401 -0.6679000 0.6611000 
1 1 1   21   14   13 o   3.6300   0.4690   4.2240   0.5147   3.0370   0.7843 1.186000 0.9381000 
1 1 1   21   14   16 o   2.6450   0.6597   2.8910   0.9635   2.3990   0.9012 0.4920000 1.319000 
1 1 1   21   15  -15 o   2.2340   0.5757   1.8930   0.8096   2.5750   0.8188 -0.6828000 1.151000 
1 1 1   21   15  -12 o   2.8980   0.5797   2.7050   0.9115   3.0910   0.7166 -0.3867000 1.159000 
1 1 1   21   15   -9 f   5.0660   0.3717   5.3530   0.5541   4.7800   0.4957 0.5727000 0.7435000 
1 1 1   21   15   -6 o   8.4080   0.2790   8.7060   0.3210   8.1100   0.4564 0.5961000 0.5580000 
1 1 1   21   15   -3 o   6.3310   0.3040   6.6140   0.3969   6.0470   0.4607 0.5677000 0.6081000 
1 1 1   21   15    0 o   5.5960   0.3119   5.5570   0.3935   5.6360   0.4841 -0.7856000E-01 0.6238000 
1 1 1   21   15    3 o   8.8070   0.1948   8.6100   0.2708   9.0040   0.2801 -0.3941000 0.3895000 
1 1 1   21   15    6 o   14.360   0.2148   14.070   0.3010   14.650   0.3066 -0.5834000 0.4297000 
1 1 1   21   15    9 o   11.420   0.4164  ?   ?    11.420   0.4164      ?      ? 
1 1 1   21   15   12 o   2.4940   0.6354   2.1420   0.9952   2.8460   0.7901 -0.7036000 1.271000 
1 1 1   21   15   15 o   1.7490   0.5508   1.3560   0.6417   2.1410   0.8954 -0.7845000 1.102000 
1 1 1   21   16  -16 o   1.5310   0.4965   1.5230   0.7047   1.5400   0.6994 -0.1691000E-01 0.9929000 
1 1 1   21   16  -13 o   3.3890   0.5728   2.8750   0.8737   3.9020   0.7409 -1.027000 1.146000 
1 1 1   21   16  -10 o   8.1870   0.2682   8.0240   0.3922   8.3490   0.3658 -0.3245000 0.5364000 
1 1 1   21   16   -7 o   8.4340   0.4457  ?   ?    8.4340   0.4457      ?      ? 
1 1 1   21   16   -4 o   8.2730   0.2453   8.0050   0.3234   8.5420   0.3690 -0.5369000 0.4906000 
1 1 1   21   16   -1 o   5.1290   0.5508  ?   ?    5.1290   0.5508      ?      ? 
1 1 1   21   16    2 o   10.340   0.1978   10.440   0.2721   10.240   0.2871 0.2026000 0.3956000 
1 1 1   21   16    5 o   12.000   0.2037   12.090   0.2793   11.920   0.2965 0.1720000 0.4073000 
1 1 1   21   16    8 o   13.670   0.3345   13.870   0.5257   13.470   0.4137 0.4058000 0.6690000 
1 1 1   21   16   11 o   6.5040   0.3355   6.7470   0.3666   6.2600   0.5619 0.4876000 0.6709000 
1 1 1   21   16   14 o   1.9450   0.5478   1.8060   0.7480   2.0840   0.8005 -0.2786000 1.096000 
1 1 1   21   17  -14 o   1.9410   0.5947   1.6650   0.7817   2.2170   0.8964 -0.5513000 1.189000 
1 1 1   21   17  -11 o   2.6480   0.5607   3.2420   0.8086   2.0540   0.7770 1.188000 1.121000 
1 1 1   21   17   -8 o   2.3520   0.5971   2.5850   0.8342   2.1190   0.8545 0.4658000 1.194000 
1 1 1   21   17   -5 o   5.6760   0.3285   5.1530   0.5158   6.1990   0.4071 -1.047000 0.6571000 
1 1 1   21   17   -2 o   10.080   0.2772   11.180   0.3729   8.9710   0.4103 2.210000 0.5544000 
1 1 1   21   17    1 o   12.990   0.2406   13.080   0.2848   12.890   0.3878 0.1862000 0.4812000 
1 1 1   21   17    4 o   7.2290   0.2694   7.4680   0.4167   6.9900   0.3415 0.4780000 0.5387000 
1 1 1   21   17    7 o   1.5700   0.5086   1.4650   0.6609   1.6750   0.7733 -0.2095000 1.017000 
1 1 1   21   17   10 o   4.0140   0.4321   4.1770   0.5298   3.8500   0.6826 0.3276000 0.8641000 
1 1 1   21   17   13 o   1.3200   0.4433   1.4260   0.6612   1.2140   0.5907 0.2120000 0.8866000 
1 1 1   21   18  -12 o   2.1910   0.5931   2.5430   0.8682   1.8390   0.8083 0.7043000 1.186000 
1 1 1   21   18   -9 o   4.8150   0.4104   3.9980   0.6774   5.6320   0.4636 -1.634000 0.8208000 
1 1 1   21   18   -6 o   6.5890   0.3000   6.4600   0.4007   6.7180   0.4465 -0.2577000 0.5999000 
1 1 1   21   18   -3 o   6.1430   0.3950   6.5040   0.5514   5.7830   0.5657 0.7208000 0.7900000 
1 1 1   21   18    0 o   8.0210   0.3304  ?   ?    8.0210   0.3304      ?      ? 
1 1 1   21   18    3 o   2.4330   0.4799   1.7080   0.6995   3.1590   0.6571 -1.451000 0.9597000 
1 1 1   21   18    6 o   13.520   0.2589   13.340   0.2991   13.710   0.4227 -0.3689000 0.5178000 
1 1 1   21   18    9 o   3.1090   0.5167   3.1870   0.6800   3.0310   0.7780 0.1563000 1.033000 
1 1 1   21   18   12 o   2.2220   0.5884   2.2670   0.8733   2.1780   0.7888 0.8886000E-01 1.177000 
1 1 1   21   19  -13 o   1.1940   0.4143   1.1240   0.5531   1.2640   0.6169 -0.1396000 0.8285000 
1 1 1   21   19  -10 o   3.8330   0.5444   3.8530   0.6994   3.8120   0.8346 0.4183000E-01 1.089000 
1 1 1   21   19   -7 o   2.4860   0.5960   2.4990   0.8841   2.4730   0.7995 0.2606000E-01 1.192000 
1 1 1   21   19   -4 o   9.6630   0.2726   9.3550   0.3237   9.9720   0.4387 -0.6165000 0.5452000 
1 1 1   21   19   -1 o   10.070   0.3705   10.070   0.3705  ?   ?       ?      ? 
1 1 1   21   19    2 o   2.8180   0.5460   2.6120   0.7863   3.0240   0.7577 -0.4121000 1.092000 
1 1 1   21   19    5 o   2.5210   0.5620   2.5680   0.7390   2.4750   0.8469 0.9285000E-01 1.124000 
1 1 1   21   19    8 o   2.5370   0.4989   3.2490   0.6654   1.8250   0.7435 1.424000 0.9978000 
1 1 1   21   19   11 o   1.8200   0.5491   1.3060   0.6211   2.3340   0.9056 -1.028000 1.098000 
1 1 1   21   20  -11 o   1.2400   0.4266   1.2150   0.5914   1.2640   0.6151 -0.4882000E-01 0.8533000 
1 1 1   21   20   -8 o   5.2490   0.3355   5.6270   0.4508   4.8710   0.4969 0.7561000 0.6709000 
1 1 1   21   20   -5 o   6.5180   0.2875   6.5960   0.3894   6.4410   0.4231 0.1551000 0.5750000 
1 1 1   21   20   -2 o   6.3370   0.5546   5.0610   1.0430   7.6130   0.3764 -2.552000 1.109000 
1 1 1   21   20    1 o   1.9010   0.5084   2.2100   0.7138   1.5930   0.7242 0.6176000 1.017000 
1 1 1   21   20    4 o   2.2650   0.5442   2.7250   0.8227   1.8050   0.7127 0.9200000 1.088000 
1 1 1   21   20    7 o   5.9570   0.2976   5.8880   0.4160   6.0260   0.4257 -0.1379000 0.5952000 
1 1 1   21   20   10 o   2.8010   0.4561   4.1200   0.5752   1.4810   0.7079 2.639000 0.9121000 
1 1 1   21   21   -9 o   2.4630   0.5356   3.0100   0.7622   1.9170   0.7528 1.093000 1.071000 
1 1 1   21   21   -6 o   1.6050   0.4931   1.4090   0.6434   1.8000   0.7474 -0.3911000 0.9861000 
1 1 1   21   21   -3 o   5.8450   0.3552   6.2000   0.4983   5.4890   0.5065 0.7107000 0.7105000 
1 1 1   21   21    0 o   6.7610   0.2860   6.6540   0.4455   6.8690   0.3586 -0.2156000 0.5719000 
1 1 1   21   21    3 o   4.6140   0.3302   5.2350   0.4109   3.9920   0.5170 1.243000 0.6604000 
1 1 1   21   21    6 o   7.6610   0.2462   8.1700   0.3245   7.1520   0.3703 1.018000 0.4924000 
1 1 1   21   21    9 o   1.9510   0.5398   1.8840   0.7582   2.0170   0.7685 -0.1333000 1.080000 
1 1 1   21   22  -10 o   1.2240   0.4211   1.2760   0.6005   1.1710   0.5906 0.1045000 0.8423000 
1 1 1   21   22   -7 o   1.5150   0.4675   1.2960   0.5997   1.7350   0.7172 -0.4391000 0.9349000 
1 1 1   21   22   -4 o   6.3800   0.3125   5.8490   0.4934   6.9110   0.3838 -1.062000 0.6251000 
1 1 1   21   22   -1 o   8.3380   0.2648   8.7840   0.3899   7.8920   0.3584 0.8917000 0.5296000 
1 1 1   21   22    2 o   3.9160   0.3611   4.0950   0.4600   3.7360   0.5569 0.3593000 0.7223000 
1 1 1   21   22    5 o   2.0140   0.5241   2.3430   0.7821   1.6850   0.6980 0.6578000 1.048000 
1 1 1   21   22    8 o   2.2030   0.5430   2.3100   0.7928   2.0950   0.7423 0.2150000 1.086000 
1 1 1   21   23   -8 o   2.3230   0.5227   2.1350   0.7250   2.5110   0.7531 -0.3767000 1.045000 
1 1 1   21   23   -5 o   2.3520   0.5305   2.3680   0.6811   2.3360   0.8135 0.3245000E-01 1.061000 
1 1 1   21   23   -2 o   2.8330   0.5397   3.0430   0.7425   2.6230   0.7835 0.4199000 1.079000 
1 1 1   21   23    1 o   1.6160   0.4889   1.5470   0.6871   1.6860   0.6956 -0.1388000 0.9778000 
1 1 1   21   23    4 o   3.6170   0.4102   4.4610   0.4729   2.7740   0.6703 1.687000 0.8203000 
1 1 1   21   23    7 o   2.2410   0.4938   2.7970   0.7128   1.6850   0.6836 1.113000 0.9877000 
1 1 1   21   24   -6 o   2.3350   0.5225   2.4560   0.6861   2.2150   0.7883 0.2409000 1.045000 
1 1 1   21   24   -3 o   4.0030   0.4140   3.7900   0.6222   4.2160   0.5463 -0.4263000 0.8280000 
1 1 1   21   24    0 o   1.9780   0.5058   1.6830   0.7070   2.2730   0.7236 -0.5898000 1.012000 
1 1 1   21   24    3 o   2.4710   0.4769   2.6330   0.6534   2.3090   0.6947 0.3236000 0.9537000 
1 1 1   21   24    6 o   1.2400   0.4114   1.4670   0.6590   1.0130   0.4927 0.4537000 0.8228000 
1 1 1   21   25   -1 o   2.3090   0.5178   2.2360   0.7641   2.3810   0.6991 -0.1450000 1.036000 
1 1 1   21   25    2 o   1.2220   0.3959   1.3270   0.5937   1.1180   0.5240 0.2092000 0.7918000 
1 1 1   22    1  -21 o   1.5250   0.5048   1.3320   0.6366   1.7180   0.7835 -0.3859000 1.010000 
1 1 1   22    1  -18 o   4.9980   0.3970   4.8190   0.5113   5.1770   0.6076 -0.3581000 0.7941000 
1 1 1   22    1  -15 f   6.6290   0.2719   6.7700   0.3211   6.4870   0.4388 0.2834000 0.5438000 
1 1 1   22    1  -12 o   8.3410   0.2388   8.3410   0.2388  ?   ?       ?      ? 
1 1 1   22    1   -9 o   14.770   0.2173   14.870   0.2410   14.670   0.3618 0.2028000 0.4347000 
1 1 1   22    1   -6 o   7.9440   0.1947   7.8920   0.1858   7.9970   0.3422 -0.1051000 0.3894000 
1 1 1   22    1   -3 o   7.5910   0.1802   7.7820   0.1621   7.4000   0.3219 0.3818000 0.3604000 
1 1 1   22    1    0 o   12.820   0.2878   12.790   0.3315   12.860   0.4705 -0.6817000E-01 0.5756000 
1 1 1   22    1    3 o   14.980   0.2673   14.680   0.4864   15.280   0.2217 -0.6044000 0.5346000 
1 1 1   22    1    6 o   4.9320   0.2858   5.2450   0.5436   4.6190   0.1766 0.6264000 0.5716000 
1 1 1   22    1    9 o   12.050   0.2174   12.260   0.3570   11.840   0.2482 0.4242000 0.4348000 
1 1 1   22    1   12 o   16.050   0.3165   15.700   0.5757   16.410   0.2633 -0.7011000 0.6330000 
1 1 1   22    1   15 o   8.3270   0.2505   8.4390   0.4155   8.2140   0.2800 0.2247000 0.5010000 
1 1 1   22    1   18 o   3.0400   0.6658   3.4870   1.0870   2.5930   0.7692 0.8941000 1.332000 
1 1 1   22    1   21 o   2.7650   0.5778   1.9370   0.8599   3.5930   0.7720 -1.656000 1.156000 
1 1 1   22    2  -22 o   1.2250   0.4309   1.4190   0.6830   1.0310   0.5255 0.3886000 0.8617000 
1 1 1   22    2  -19 o   2.3720   0.6748   2.3560   0.8605   2.3890   1.0400 -0.3323000E-01 1.350000 
1 1 1   22    2  -16 o   3.8830   0.4668   3.9270   0.5049   3.8400   0.7854 0.8643000E-01 0.9337000 
1 1 1   22    2  -13 o   5.8850   0.2818   5.2400   0.3617   6.5310   0.4322 -1.291000 0.5636000 
1 1 1   22    2  -10 o   3.9640   0.3493   3.9640   0.3493  ?   ?       ?      ? 
1 1 1   22    2   -7 o   8.1220   0.2032   8.5470   0.2034   7.6960   0.3518 0.8513000 0.4064000 
1 1 1   22    2   -4 o   11.250   0.2599   11.280   0.1926   11.230   0.4829 0.4644000E-01 0.5198000 
1 1 1   22    2   -1 o   11.350   0.2033   11.220   0.2456   11.470   0.3241 -0.2502000 0.4067000 
1 1 1   22    2    2 o   14.030   0.2422   14.180   0.3416   13.880   0.3435 0.2994000 0.4845000 
1 1 1   22    2    5 o   11.420   0.1897   11.200   0.3257   11.650   0.1947 -0.4529000 0.3794000 
1 1 1   22    2    8 o   11.990   0.1962   11.890   0.3330   12.090   0.2077 -0.2032000 0.3925000 
1 1 1   22    2   11 o   8.0790   0.2339   7.8130   0.3906   8.3450   0.2576 -0.5328000 0.4679000 
1 1 1   22    2   14 o   4.2060   0.3696   4.9690   0.5493   3.4430   0.4948 1.526000 0.7393000 
1 1 1   22    2   17 o   5.9430   0.3465   6.2590   0.5571   5.6270   0.4120 0.6324000 0.6929000 
1 1 1   22    2   20 o   2.4700   0.6258   3.1150   0.9899   1.8250   0.7661 1.290000 1.252000 
1 1 1   22    3  -20 f   2.1300   0.5739   2.6020   0.8172   1.6580   0.8061 0.9441000 1.148000 
1 1 1   22    3  -17 o   3.8810   0.4935   4.2070   0.5565   3.5550   0.8152 0.6524000 0.9870000 
1 1 1   22    3  -14 o   8.1180   0.2521   8.0230   0.2717   8.2130   0.4248 -0.1905000 0.5043000 
1 1 1   22    3  -11 o   15.410   0.2750   15.620   0.3964   15.210   0.3813 0.4110000 0.5500000 
1 1 1   22    3   -8 o   11.630   0.2094   11.660   0.2694   11.590   0.3207 0.7187000E-01 0.4188000 
1 1 1   22    3   -5 f   3.4780   0.4638   2.6020   0.8780   4.3550   0.2992 -1.753000 0.9276000 
1 1 1   22    3   -2 o   13.760   0.1807   13.800   0.2584   13.730   0.2525 0.6764000E-01 0.3613000 
1 1 1   22    3    1 o   20.890   0.2751   20.650   0.4318   21.130   0.3409 -0.4779000 0.5502000 
1 1 1   22    3    4 o   2.8870   0.3563   3.0710   0.6187   2.7030   0.3533 0.3681000 0.7125000 
1 1 1   22    3    7 o   8.5080   0.2049   8.5700   0.3361   8.4450   0.2347 0.1256000 0.4099000 
1 1 1   22    3   10 f   19.050   0.2870   18.880   0.4211   19.220   0.3900 -0.3351000 0.5740000 
1 1 1   22    3   13 o   9.4160   0.2406   9.1550   0.3895   9.6780   0.2825 -0.5227000 0.4812000 
1 1 1   22    3   16 o   2.5100   0.5630   3.2050   0.8704   1.8160   0.7143 1.389000 1.126000 
1 1 1   22    3   19 o   3.3420   0.7814   4.5020   1.3060   2.1810   0.8579 2.321000 1.563000 
1 1 1   22    3   22 o   1.8140   0.5758   1.7790   0.8253   1.8480   0.8031 -0.6929000E-01 1.152000 
1 1 1   22    4  -21 f   2.2150   0.6193   2.2000   0.8392   2.2300   0.9111 -0.3002000E-01 1.239000 
1 1 1   22    4  -18 o   1.7070   0.5631   1.5750   0.7157   1.8390   0.8697 -0.2637000 1.126000 
1 1 1   22    4  -15 o   4.9110   0.4030   5.3560   0.5041   4.4670   0.6289 0.8895000 0.8061000 
1 1 1   22    4  -12 o   12.110   0.2445   12.560   0.3025   11.670   0.3842 0.8837000 0.4890000 
1 1 1   22    4   -9 o   6.7050   0.2372   7.2160   0.3420   6.1930   0.3287 1.023000 0.4743000 
1 1 1   22    4   -6 o   16.090   0.2400   15.660   0.3798   16.520   0.2936 -0.8564000 0.4800000 
1 1 1   22    4   -3 o   11.930   0.1719   12.010   0.2516   11.860   0.2342 0.1453000 0.3437000 
1 1 1   22    4    0 f   7.5110   0.1375   7.5900   0.1959   7.4310   0.1931 0.1590000 0.2751000 
1 1 1   22    4    3 o   3.2830   0.1834   3.4640   0.2109   3.1030   0.3002 0.3609000 0.3669000 
1 1 1   22    4    6 o   21.570   0.2485   21.590   0.3492   21.560   0.3537 0.3443000E-01 0.4971000 
1 1 1   22    4    9 o   23.370   0.3307   23.020   0.4756   23.710   0.4596 -0.6850000 0.6614000 
1 1 1   22    4   12 o   14.590   0.3350   15.050   0.6026   14.130   0.2928 0.9214000 0.6699000 
1 1 1   22    4   15 o   8.8640   0.2761   8.7940   0.4417   8.9340   0.3315 -0.1400000 0.5522000 
1 1 1   22    4   18 o   5.1530   0.4209   5.9420   0.5973   4.3650   0.5930 1.577000 0.8417000 
1 1 1   22    4   21 o   1.3420   0.4638   1.4640   0.7093   1.2210   0.5977 0.2431000 0.9276000 
1 1 1   22    5  -19 o   1.5120   0.4977   1.6190   0.7355   1.4050   0.6707 0.2145000 0.9954000 
1 1 1   22    5  -16 o   4.0790   0.6403   4.0290   0.6842   4.1290   1.0830 -0.1006000 1.281000 
1 1 1   22    5  -13 o   3.3980   0.5191   2.0770   0.8798   4.7180   0.5510 -2.641000 1.038000 
1 1 1   22    5   -7 o   12.620   0.3142  ?   ?    12.620   0.3142      ?      ? 
1 1 1   22    5   -4 o   11.670   0.2170   11.480   0.2553   11.860   0.3509 -0.3894000 0.4339000 
1 1 1   22    5   -1 o   9.5020   0.1546   9.5480   0.2219   9.4550   0.2154 0.9264000E-01 0.3092000 
1 1 1   22    5    2 o   2.3160   0.2622   2.3450   0.3444   2.2870   0.3955 0.5800000E-01 0.5244000 
1 1 1   22    5    5 o   12.060   0.1728   12.270   0.2431   11.840   0.2457 0.4298000 0.3456000 
1 1 1   22    5    8 o   13.630   0.2061   13.650   0.2647   13.600   0.3159 0.5206000E-01 0.4121000 
1 1 1   22    5   11 o   2.6200   0.6860  ?   ?    2.6200   0.6860      ?      ? 
1 1 1   22    5   14 o   3.6830   0.5940  ?   ?    3.6830   0.5940      ?      ? 
1 1 1   22    5   17 o   3.4400   0.7687  ?   ?    3.4400   0.7687      ?      ? 
1 1 1   22    5   20 o   3.3890   0.6419   3.8510   0.9490   2.9280   0.8647 0.9229000 1.284000 
1 1 1   22    6  -20 o   1.4530   0.5167   1.4280   0.7005   1.4780   0.7599 -0.5062000E-01 1.033000 
1 1 1   22    6  -17 o   2.2990   0.6531   2.5780   0.9610   2.0190   0.8846 0.5585000 1.306000 
1 1 1   22    6  -14 o   3.9810   0.4927   4.0150   0.6609   3.9460   0.7310 0.6849000E-01 0.9855000 
1 1 1   22    6  -11 o   6.7770   0.2390   6.6430   0.3453   6.9110   0.3307 -0.2687000 0.4781000 
1 1 1   22    6   -8 o   7.3030   0.2013   7.4260   0.2973   7.1800   0.2716 0.2463000 0.4027000 
1 1 1   22    6   -5 o   4.6530   0.3433   3.6510   0.6277   5.6540   0.2785 -2.003000 0.6867000 
1 1 1   22    6   -2 o   11.410   0.1714   11.330   0.2463   11.490   0.2385 -0.1581000 0.3429000 
1 1 1   22    6    1 o   18.050   0.2163   18.120   0.3062   17.990   0.3058 0.1250000 0.4327000 
1 1 1   22    6    4 o   18.070   0.2173   18.050   0.3035   18.090   0.3112 -0.3662000E-01 0.4347000 
1 1 1   22    6    7 o   10.180   0.1806   10.320   0.2368   10.050   0.2727 0.2647000 0.3612000 
1 1 1   22    6   10 o   7.3190   0.1957   7.1680   0.2697   7.4710   0.2837 -0.3029000 0.3915000 
1 1 1   22    6   13 o   11.370   0.2486   11.360   0.3926   11.370   0.3051 -0.1452000E-01 0.4972000 
1 1 1   22    6   16 o   4.9200   0.5055   4.3200   0.9089   5.5190   0.4427 -1.198000 1.011000 
1 1 1   22    6   19 o   3.5350   0.7103   3.3970   1.1940   3.6740   0.7699 -0.2772000 1.421000 
1 1 1   22    7  -18 o   2.5190   0.6105   2.1380   0.8500   2.9010   0.8764 -0.7622000 1.221000 
1 1 1   22    7  -15 o   3.2730   0.5661   3.0440   0.8506   3.5010   0.7472 -0.4568000 1.132000 
1 1 1   22    7  -12 o   13.290   0.2210   13.020   0.3176   13.550   0.3074 -0.5297000 0.4420000 
1 1 1   22    7   -9 f   9.9450   0.1999   9.8860   0.2973  10.0000   0.2672 -0.1168000 0.3998000 
1 1 1   22    7   -6 o   10.170   0.3604   10.170   0.3604  ?   ?       ?      ? 
1 1 1   22    7   -3 o   12.800   0.2316   12.550   0.3037   13.050   0.3498 -0.5006000 0.4632000 
1 1 1   22    7    0 o   3.2480   0.3378   3.3730   0.3059   3.1240   0.6022 0.2491000 0.6755000 
1 1 1   22    7    3 o   10.410   0.1745   10.470   0.2564   10.350   0.2368 0.1191000 0.3490000 
1 1 1   22    7    6 o   9.2200   0.2178   9.4110   0.3548   9.0290   0.2527 0.3820000 0.4356000 
1 1 1   22    7    9 o   9.3540   0.1912   9.5970   0.2564   9.1120   0.2837 0.4850000 0.3824000 
1 1 1   22    7   12 o   13.410   0.2503   13.370   0.2885   13.450   0.4091 -0.8172000E-01 0.5006000 
1 1 1   22    7   15 o   3.3780   0.4979   3.0580   0.7528   3.6990   0.6518 -0.6412000 0.9958000 
1 1 1   22    7   18 o   1.7060   0.5606   1.6460   0.7640   1.7670   0.8207 -0.1211000 1.121000 
1 1 1   22    8  -19 o   1.5050   0.4950   1.7500   0.7732   1.2610   0.6184 0.4885000 0.9901000 
1 1 1   22    8  -16 o   2.0230   0.6178   2.1980   0.9302   1.8480   0.8132 0.3492000 1.236000 
1 1 1   22    8  -13 o   2.6540   0.5751   3.4820   0.8198   1.8260   0.8067 1.656000 1.150000 
1 1 1   22    8  -10 o   7.6480   0.2771   7.5970   0.4653   7.7000   0.3009 -0.1037000 0.5541000 
1 1 1   22    8   -7 o   14.790   0.2399   14.370   0.3815   15.200   0.2909 -0.8285000 0.4798000 
1 1 1   22    8   -4 o   10.280   0.1932   9.9350   0.2607   10.630   0.2853 -0.6963000 0.3865000 
1 1 1   22    8   -1 o   14.130   0.2073   14.110   0.2690   14.150   0.3156 -0.3437000E-01 0.4147000 
1 1 1   22    8    2 o   1.5870   0.5781   1.5870   0.5781  ?   ?       ?      ? 
1 1 1   22    8    5 o   8.7740   0.2161   8.9770   0.2299   8.5710   0.3660 0.4060000 0.4322000 
1 1 1   22    8    8 o   3.2290   0.3405   3.4020   0.4199   3.0570   0.5362 0.3453000 0.6810000 
1 1 1   22    8   11 o   7.5820   0.2574   7.8870   0.2794   7.2770   0.4324 0.6099000 0.5148000 
1 1 1   22    8   14 o   7.0930   0.2520   7.1710   0.3386   7.0150   0.3735 0.1564000 0.5041000 
1 1 1   22    8   17 o   5.7320   0.3395   5.9650   0.4230   5.4990   0.5311 0.4659000 0.6790000 
1 1 1   22    8   20 o   1.2900   0.4501   1.2760   0.6370   1.3030   0.6362 -0.2767000E-01 0.9002000 
1 1 1   22    9  -17 o   2.3400   0.5931   2.7330   0.8768   1.9480   0.7990 0.7853000 1.186000 
1 1 1   22    9  -14 o   7.9030   0.2893   7.4270   0.4445   8.3790   0.3702 -0.9524000 0.5785000 
1 1 1   22    9  -11 o   4.1260   0.3842   3.9520   0.6064   4.3000   0.4721 -0.3476000 0.7685000 
1 1 1   22    9   -8 o   10.990   0.3099  ?   ?    10.990   0.3099      ?      ? 
1 1 1   22    9   -5 o   3.7800   0.4580   3.7420   0.6413   3.8180   0.6541 -0.7595000E-01 0.9161000 
1 1 1   22    9   -2 o   13.990   0.2279   14.220   0.3667   13.760   0.2707 0.4560000 0.4558000 
1 1 1   22    9    1 o   10.670   0.1734   10.960   0.2445   10.370   0.2459 0.5869000 0.3468000 
1 1 1   22    9    4 o   25.690   0.3305   25.690   0.4084   25.690   0.5196 0.1146000E-02 0.6609000 
1 1 1   22    9    7 o   3.4330   0.3272   3.8600   0.3543   3.0070   0.5502 0.8534000 0.6544000 
1 1 1   22    9   10 o   7.9680   0.2113   8.0680   0.2772   7.8690   0.3189 0.1994000 0.4226000 
1 1 1   22    9   13 o   5.5590   0.3016   5.7660   0.3759   5.3510   0.4718 0.4150000 0.6032000 
1 1 1   22    9   16 o   2.8560   0.5486   3.8280   0.7561   1.8840   0.7951 1.944000 1.097000 
1 1 1   22    9   19 o   1.4860   0.4910   1.6760   0.7469   1.2970   0.6375 0.3789000 0.9819000 
1 1 1   22   10  -18 o   1.8600   0.5535   2.1510   0.8444   1.5700   0.7159 0.5802000 1.107000 
1 1 1   22   10  -15 o   4.4810   0.5303   4.6750   0.6435   4.2860   0.8431 0.3893000 1.061000 
1 1 1   22   10  -12 o   12.060   0.2285   11.760   0.3356   12.360   0.3102 -0.5944000 0.4570000 
1 1 1   22   10   -9 o   12.410   0.2546   12.220   0.3122   12.590   0.4024 -0.3727000 0.5093000 
1 1 1   22   10   -6 o   15.440   0.2772   15.730   0.3961   15.140   0.3880 0.5917000 0.5544000 
1 1 1   22   10   -3 o   9.0860   0.2682   9.2070   0.3795   8.9650   0.3792 0.2413000 0.5365000 
1 1 1   22   10    0 o   7.0440   0.2274   6.5600   0.2555   7.5270   0.3762 -0.9677000 0.4547000 
1 1 1   22   10    3 o   9.9380   0.1778   10.080   0.2440   9.7930   0.2586 0.2893000 0.3556000 
1 1 1   22   10    6 o   16.060   0.2111   15.950   0.2927   16.160   0.3042 -0.2098000 0.4221000 
1 1 1   22   10    9 o   4.8870   0.2775   4.5950   0.3982   5.1790   0.3868 -0.5841000 0.5551000 
1 1 1   22   10   12 o   4.3850   0.6487  ?   ?    4.3850   0.6487      ?      ? 
1 1 1   22   10   15 o   4.2980   0.3969   4.3380   0.5038   4.2570   0.6134 0.8045000E-01 0.7938000 
1 1 1   22   10   18 o   1.6350   0.5433   1.7750   0.8068   1.4960   0.7278 0.2782000 1.087000 
1 1 1   22   11  -16 o   5.6910   0.3716   5.5440   0.5617   5.8390   0.4867 -0.2958000 0.7432000 
1 1 1   22   11  -13 o   6.3720   0.3924   6.9230   0.5312   5.8200   0.5777 1.103000 0.7848000 
1 1 1   22   11  -10 o   7.3040   0.3593   5.9920   0.5656   8.6160   0.4432 -2.624000 0.7185000 
1 1 1   22   11   -7 o   17.540   0.2309   17.370   0.3295   17.710   0.3234 -0.3367000 0.4617000 
1 1 1   22   11   -4 o   5.5300   0.2570   6.1020   0.3384   4.9570   0.3868 1.145000 0.5139000 
1 1 1   22   11   -1 o   10.740   0.2227   11.360   0.2604   10.120   0.3614 1.239000 0.4454000 
1 1 1   22   11    2 o   30.140   0.3801   29.910   0.5908   30.360   0.4784 -0.4431000 0.7602000 
1 1 1   22   11    5 o   5.1160   0.2357   5.0640   0.3250   5.1680   0.3413 -0.1038000 0.4713000 
1 1 1   22   11    8 o   9.3820   0.1968   9.5520   0.2659   9.2110   0.2903 0.3407000 0.3936000 
1 1 1   22   11   11 o   6.1110   0.4767   5.2620   0.4389   6.9600   0.8464 -1.698000 0.9534000 
1 1 1   22   11   14 o   4.3390   0.4493   5.1440   0.4374   3.5330   0.7850 1.611000 0.8987000 
1 1 1   22   11   17 o   1.4950   0.5050   1.3270   0.6323   1.6640   0.7877 -0.3371000 1.010000 
1 1 1   22   12  -17 f   4.0650   0.4992   3.5010   0.8181   4.6290   0.5724 -1.128000 0.9984000 
1 1 1   22   12  -14 o   5.2070   0.4006   4.9040   0.6268   5.5100   0.4990 -0.6063000 0.8012000 
1 1 1   22   12  -11 o   6.6520   0.3113   6.0150   0.5005   7.2890   0.3704 -1.274000 0.6226000 
1 1 1   22   12   -8 o   14.190   0.2584   13.940   0.3165   14.450   0.4085 -0.5103000 0.5168000 
1 1 1   22   12   -5 o   13.160   0.2073   12.980   0.2963   13.350   0.2901 -0.3700000 0.4147000 
1 1 1   22   12   -2 o   5.8570   0.3349   6.4410   0.4405   5.2740   0.5045 1.167000 0.6697000 
1 1 1   22   12    1 o   4.6320   0.2453   4.7670   0.3179   4.4980   0.3736 0.2689000 0.4906000 
1 1 1   22   12    4 o   22.200   0.2620   22.310   0.3698   22.080   0.3713 0.2292000 0.5240000 
1 1 1   22   12    7 o   6.7580   0.2272   6.6880   0.3067   6.8280   0.3352 -0.1397000 0.4544000 
1 1 1   22   12   13 o   2.4690   0.5331   2.9510   0.6990   1.9870   0.8051 0.9643000 1.066000 
1 1 1   22   12   16 o   1.3320   0.4597   1.2370   0.6159   1.4270   0.6826 -0.1903000 0.9194000 
1 1 1   22   13  -15 o   2.5170   0.5837   1.8930   0.8603   3.1420   0.7892 -1.249000 1.167000 
1 1 1   22   13  -12 o   13.540   0.3020   13.150   0.4559   13.940   0.3962 -0.7903000 0.6040000 
1 1 1   22   13   -9 o   12.230   0.2241   12.230   0.3262   12.230   0.3075 -0.3443000E-02 0.4482000 
1 1 1   22   13   -6 o   5.2190   0.3158   5.4540   0.4256   4.9830   0.4666 0.4706000 0.6316000 
1 1 1   22   13   -3 o   13.800   0.2046   13.900   0.2905   13.690   0.2881 0.2166000 0.4091000 
1 1 1   22   13    0 o   8.6000   0.2364   8.5000   0.2637   8.7000   0.3923 -0.2007000 0.4728000 
1 1 1   22   13    3 o   18.410   0.2345   18.700   0.3334   18.120   0.3297 0.5726000 0.4689000 
1 1 1   22   13    6 o   19.230   0.2423   19.130   0.3375   19.320   0.3477 -0.1947000 0.4846000 
1 1 1   22   13    9 o   10.870   0.2134   10.890   0.2927   10.850   0.3107 0.4399000E-01 0.4269000 
1 1 1   22   13   12 o   2.1280   0.6088   1.7990   0.8105   2.4580   0.9086 -0.6585000 1.218000 
1 1 1   22   13   15 o   2.6080   0.5338   3.3900   0.7206   1.8260   0.7877 1.564000 1.068000 
1 1 1   22   14  -16 o   1.9720   0.5614   2.1780   0.8319   1.7660   0.7541 0.4122000 1.123000 
1 1 1   22   14  -13 o   6.9780   0.3787   7.4310   0.5720   6.5250   0.4965 0.9068000 0.7574000 
1 1 1   22   14  -10 o   5.2340   0.3791   5.1350   0.5418   5.3330   0.5303 -0.1983000 0.7581000 
1 1 1   22   14   -7 o   8.2360   0.3257   9.1960   0.4303   7.2760   0.4890 1.920000 0.6514000 
1 1 1   22   14   -4 o   11.820   0.2456   11.500   0.3959   12.140   0.2909 -0.6369000 0.4913000 
1 1 1   22   14   -1 o   9.5700   0.1956   9.3720   0.2717   9.7680   0.2815 -0.3952000 0.3912000 
1 1 1   22   14    2 o   8.4630   0.2012   8.7900   0.2767   8.1360   0.2920 0.6541000 0.4023000 
1 1 1   22   14    5 o   9.3850   0.2063   9.8300   0.2938   8.9400   0.2898 0.8903000 0.4127000 
1 1 1   22   14    8 o   5.2280   0.4376   5.4440   0.6406   5.0120   0.5964 0.4325000 0.8753000 
1 1 1   22   14   11 o   5.2110   0.3592   5.3140   0.4962   5.1090   0.5193 0.2046000 0.7183000 
1 1 1   22   14   14 o   3.4580   0.5195   3.5850   0.6814   3.3310   0.7844 0.2541000 1.039000 
1 1 1   22   14   17 o   1.1200   0.4082   1.2070   0.6174   1.0340   0.5341 0.1730000 0.8163000 
1 1 1   22   15  -14 o   2.0460   0.5814   1.7550   0.8481   2.3370   0.7954 -0.5817000 1.163000 
1 1 1   22   15  -11 o   5.9960   0.3172   6.2520   0.4747   5.7400   0.4209 0.5120000 0.6344000 
1 1 1   22   15   -8 o   3.5030   0.5359   3.4170   0.8220   3.5880   0.6879 -0.1711000 1.072000 
1 1 1   22   15   -5 o   5.9130   0.2717   5.9580   0.3747   5.8690   0.3936 0.8880000E-01 0.5434000 
1 1 1   22   15   -2 o   3.7080   0.3653   3.2340   0.5476   4.1820   0.4835 -0.9482000 0.7305000 
1 1 1   22   15    1 o   6.2860   0.2782   6.5110   0.3053   6.0600   0.4653 0.4515000 0.5565000 
1 1 1   22   15    4 o   12.180   0.2368   12.030   0.3688   12.330   0.2971 -0.3046000 0.4736000 
1 1 1   22   15    7 o   13.480   0.2349   13.480   0.3489   13.470   0.3147 0.1189000E-01 0.4698000 
1 1 1   22   15   10 o   9.4240   0.2768   9.7670   0.4331   9.0800   0.3448 0.6868000 0.5536000 
1 1 1   22   15   13 o   4.3430   0.4089   4.4090   0.5361   4.2780   0.6176 0.1310000 0.8178000 
1 1 1   22   15   16 o   2.2130   0.5416   3.0030   0.8455   1.4220   0.6773 1.580000 1.083000 
1 1 1   22   16  -15 o   1.5550   0.4979   1.6000   0.7198   1.5090   0.6882 0.9067000E-01 0.9959000 
1 1 1   22   16  -12 o   3.0510   0.5326   2.3950   0.8400   3.7060   0.6550 -1.311000 1.065000 
1 1 1   22   16   -9 o   5.9980   0.3127   5.8380   0.4450   6.1590   0.4395 -0.3208000 0.6255000 
1 1 1   22   16   -6 o   2.4410   0.6196   2.5080   0.9576   2.3730   0.7866 0.1349000 1.239000 
1 1 1   22   16   -3 o   5.0030   0.3760   5.1700   0.3857   4.8370   0.6455 0.3326000 0.7520000 
1 1 1   22   16    0 o   4.3810   0.4347   4.5280   0.5973   4.2350   0.6317 0.2932000 0.8694000 
1 1 1   22   16    3 o   3.9000   0.3364   4.0940   0.4365   3.7070   0.5120 0.3870000 0.6728000 
1 1 1   22   16    6 o   10.640   0.2264   10.780   0.3363   10.490   0.3032 0.2934000 0.4528000 
1 1 1   22   16    9 o   1.8580   0.5610   2.1780   0.8794   1.5380   0.6970 0.6396000 1.122000 
1 1 1   22   16   12 o   1.7870   0.5279   1.4300   0.6513   2.1450   0.8311 -0.7144000 1.056000 
1 1 1   22   16   15 o   1.9630   0.5707   2.1650   0.8499   1.7610   0.7618 0.4035000 1.141000 
1 1 1   22   17  -13 o   1.5250   0.5159   1.4800   0.6921   1.5690   0.7653 -0.8885000E-01 1.032000 
1 1 1   22   17  -10 o   4.0860   0.5920   4.1940   0.8644   3.9780   0.8093 0.2160000 1.184000 
1 1 1   22   17   -7 o   5.2190   0.4082   5.4000   0.6428   5.0370   0.5032 0.3624000 0.8163000 
1 1 1   22   17   -4 o   4.1260   0.6045   3.9680   0.6039   4.2830   1.0470 -0.3155000 1.209000 
1 1 1   22   17   -1 o   2.1390   0.5234   1.8760   0.6954   2.4020   0.7823 -0.5253000 1.047000 
1 1 1   22   17    2 o   4.0850   0.3573   4.4860   0.4417   3.6840   0.5617 0.8016000 0.7146000 
1 1 1   22   17    5 o   3.5870   0.4139   3.2520   0.5672   3.9210   0.6029 -0.6694000 0.8278000 
1 1 1   22   17    8 o   3.0130   0.5138   3.2160   0.7012   2.8100   0.7512 0.4065000 1.028000 
1 1 1   22   17   11 o   2.2970   0.5798   2.6520   0.8590   1.9410   0.7789 0.7112000 1.160000 
1 1 1   22   17   14 o   2.7520   0.5939   2.8170   0.8687   2.6860   0.8102 0.1307000 1.188000 
1 1 1   22   18  -11 o   2.8380   0.5601   2.5790   0.8390   3.0970   0.7423 -0.5176000 1.120000 
1 1 1   22   18   -8 o   2.7710   0.5753   2.9160   0.7973   2.6260   0.8296 0.2892000 1.151000 
1 1 1   22   18   -5 o   7.2340   0.3139   7.3910   0.4890   7.0760   0.3937 0.3150000 0.6278000 
1 1 1   22   18   -2 o   5.8350   0.3329   5.7750   0.4707   5.8950   0.4709 -0.1204000 0.6658000 
1 1 1   22   18    1 o   4.4770   0.4225   4.4770   0.4225  ?   ?       ?      ? 
1 1 1   22   18    4 o   2.4640   0.4989   2.2010   0.7126   2.7260   0.6984 -0.5248000 0.9978000 
1 1 1   22   18    7 o   7.7940   0.2961   7.9800   0.3536   7.6080   0.4751 0.3726000 0.5923000 
1 1 1   22   18   10 o   1.5210   0.4855   1.5600   0.6875   1.4820   0.6858 0.7738000E-01 0.9711000 
1 1 1   22   18   13 o   2.3040   0.5755   2.6100   0.8562   1.9990   0.7693 0.6114000 1.151000 
1 1 1   22   19  -12 o   1.8610   0.5538   1.7420   0.7373   1.9800   0.8264 -0.2382000 1.108000 
1 1 1   22   19   -9 o   1.4640   0.4690   1.3120   0.6201   1.6170   0.7037 -0.3051000 0.9379000 
1 1 1   22   19   -6 o   6.8160   0.2734   6.9200   0.3725   6.7110   0.4003 0.2091000 0.5469000 
1 1 1   22   19   -3 o   5.5040   0.3484   5.7650   0.5073   5.2430   0.4777 0.5222000 0.6968000 
1 1 1   22   19    0 o   7.8410   0.2298   7.6070   0.3080   8.0750   0.3411 -0.4680000 0.4596000 
1 1 1   22   19    3 o   4.6180   0.3671   4.7290   0.4283   4.5070   0.5963 0.2223000 0.7342000 
1 1 1   22   19    6 o   3.0010   0.6693   2.8890   1.1380   3.1120   0.7054 -0.2227000 1.339000 
1 1 1   22   19    9 o   7.0540   0.3024   7.1440   0.4630   6.9640   0.3892 0.1801000 0.6048000 
1 1 1   22   19   12 o   1.2800   0.4290   1.2190   0.5923   1.3410   0.6208 -0.1216000 0.8581000 
1 1 1   22   20  -10 o   1.4300   0.4565   1.6090   0.6942   1.2520   0.5930 0.3574000 0.9130000 
1 1 1   22   20   -7 o   2.6180   0.5185   3.0300   0.6886   2.2050   0.7753 0.8256000 1.037000 
1 1 1   22   20   -4 o   3.1060   0.5057   3.0330   0.6612   3.1790   0.7652 -0.1461000 1.011000 
1 1 1   22   20   -1 o   1.7950   0.5291   1.6950   0.7404   1.8960   0.7562 -0.2003000 1.058000 
1 1 1   22   20    2 f   2.0540   0.4696   2.7230   0.6671   1.3850   0.6611 1.337000 0.9393000 
1 1 1   22   20    5 o   3.3920   0.5380   3.4670   0.8690   3.3160   0.6346 0.1509000 1.076000 
1 1 1   22   20    8 o   2.1820   0.5510   2.2480   0.7923   2.1160   0.7658 0.1319000 1.102000 
1 1 1   22   20   11 o   1.7460   0.5209   1.5820   0.7331   1.9100   0.7403 -0.3280000 1.042000 
1 1 1   22   21   -8 o   2.0600   0.5140   1.5730   0.6855   2.5470   0.7660 -0.9745000 1.028000 
1 1 1   22   21   -5 o   2.5690   0.5337   2.5120   0.7164   2.6260   0.7914 -0.1133000 1.067000 
1 1 1   22   21   -2 o   7.4300   0.2453   7.3340   0.3209   7.5270   0.3710 -0.1929000 0.4906000 
1 1 1   22   21    1 o   4.3930   0.3828   4.8080   0.5530   3.9780   0.5295 0.8298000 0.7656000 
1 1 1   22   21    4 o   2.5580   0.4915   2.3960   0.6902   2.7200   0.7000 -0.3239000 0.9830000 
1 1 1   22   21    7 o   4.4830   0.3619   4.8330   0.4826   4.1330   0.5394 0.7006000 0.7238000 
1 1 1   22   21   10 o   1.4400   0.4769   1.6400   0.7263   1.2400   0.6182 0.3997000 0.9538000 
1 1 1   22   22   -6 o   2.8360   0.5072   2.6130   0.7055   3.0600   0.7288 -0.4477000 1.014000 
1 1 1   22   22   -3 o   5.5710   0.2989   5.7860   0.3532   5.3550   0.4822 0.4304000 0.5977000 
1 1 1   22   22    0 o   4.3600   0.3236   4.4600   0.4128   4.2610   0.4985 0.1997000 0.6472000 
1 1 1   22   22    3 o   1.5590   0.4574   1.7400   0.6814   1.3780   0.6103 0.3622000 0.9147000 
1 1 1   22   22    6 o   1.3750   0.4352   1.2350   0.5870   1.5160   0.6427 -0.2809000 0.8704000 
1 1 1   22   23   -4 o   1.1690   0.3883   1.2430   0.5618   1.0950   0.5361 0.1475000 0.7765000 
1 1 1   22   23   -1 o   2.3200   0.4821   2.6840   0.6268   1.9550   0.7326 0.7286000 0.9641000 
1 1 1   22   23    2 o   5.5990   0.2562   5.8150   0.3556   5.3830   0.3690 0.4326000 0.5124000 
1 1 1   22   23    5 o   1.5520   0.4675   1.6550   0.7046   1.4480   0.6146 0.2066000 0.9350000 
1 1 1   22   24   -2 o   4.0160   0.3539   4.3380   0.4017   3.6950   0.5827 0.6430000 0.7078000 
1 1 1   22   24    1 o   3.9180   0.3270   4.2760   0.4134   3.5600   0.5068 0.7159000 0.6540000 
1 1 1   23    1  -20 o   2.0270   0.5905   1.9290   0.7928   2.1250   0.8753 -0.1965000 1.181000 
1 1 1   23    1  -17 o   5.6020   0.3746   5.7190   0.4809   5.4860   0.5745 0.2328000 0.7492000 
1 1 1   23    1  -14 o   13.010   0.2286   12.920   0.2567   13.100   0.3784 -0.1836000 0.4573000 
1 1 1   23    1  -11 o   6.8880   0.2789   6.8830   0.3484   6.8930   0.4356 -0.1069000E-01 0.5578000 
1 1 1   23    1   -8 o   17.260   0.2352   17.300   0.2601   17.230   0.3920 0.7093000E-01 0.4704000 
1 1 1   23    1   -5 o   15.820   0.2359   15.600   0.2875   16.040   0.3741 -0.4447000 0.4718000 
1 1 1   23    1   -2 o   21.350   0.2650   21.410   0.2932   21.290   0.4416 0.1242000 0.5301000 
1 1 1   23    1    1 o   9.7260   0.2281   9.5440   0.3220   9.9080   0.3231 -0.3638000 0.4561000 
1 1 1   23    1    4 o   16.090   0.2163   15.440   0.3590   16.730   0.2413 -1.285000 0.4326000 
1 1 1   23    1    7 o   15.670   0.2477   15.530   0.3679   15.800   0.3319 -0.2732000 0.4954000 
1 1 1   23    1   10 o   8.4470   0.2919   8.6560   0.5455   8.2380   0.2081 0.4178000 0.5839000 
1 1 1   23    1   13 f   2.5770   0.5093   3.4540   0.7470   1.7000   0.6925 1.754000 1.019000 
1 1 1   23    1   16 o   6.7380   0.3092   6.2110   0.5348   7.2640   0.3104 -1.052000 0.6184000 
1 1 1   23    1   19 o   3.1450   0.7060   4.9560   1.2410   1.3340   0.6740 3.622000 1.412000 
1 1 1   23    1   22 o   3.3900   0.5637   2.2720   0.9534   4.5080   0.6016 -2.236000 1.127000 
1 1 1   23    2  -21 o   1.4770   0.4944   1.3600   0.6496   1.5940   0.7454 -0.2338000 0.9888000 
1 1 1   23    2  -18 o   3.4650   0.5727   3.4070   0.7544   3.5240   0.8618 -0.1170000 1.145000 
1 1 1   23    2  -15 o   9.6250   0.2480   9.7140   0.2820   9.5360   0.4080 0.1772000 0.4960000 
1 1 1   23    2  -12 o   11.830   0.3081   11.680   0.2449   11.970   0.5653 -0.2904000 0.6161000 
1 1 1   23    2   -9 o   8.0490   0.2397   8.0490   0.2397  ?   ?       ?      ? 
1 1 1   23    2   -6 o   19.490   0.2519   19.650   0.2805   19.330   0.4184 0.3148000 0.5037000 
1 1 1   23    2   -3 o   1.4220   0.3760   1.4070   0.4214   1.4370   0.6227 -0.2926000E-01 0.7519000 
1 1 1   23    2    0 o   6.1990   0.2950   6.2620   0.3515   6.1360   0.4738 0.1259000 0.5900000 
1 1 1   23    2    3 o   24.820   0.3836   24.180   0.6881   25.460   0.3394 -1.278000 0.7673000 
1 1 1   23    2    6 o   16.350   0.2828   16.030   0.5101   16.680   0.2445 -0.6572000 0.5657000 
1 1 1   23    2    9 o   3.7060   0.4799   4.0400   0.8994   3.3710   0.3353 0.6696000 0.9599000 
1 1 1   23    2   12 o   9.0200   0.2246   9.0520   0.3836   8.9890   0.2339 0.6236000E-01 0.4493000 
1 1 1   23    2   15 o   3.1810   0.5014   3.9880   0.7008   2.3750   0.7172 1.613000 1.003000 
1 1 1   23    2   18 o   4.3030   0.6512  ?   ?    4.3030   0.6512      ?      ? 
1 1 1   23    2   21 o   3.3300   0.6339   2.9990   1.0120   3.6600   0.7637 -0.6611000 1.268000 
1 1 1   23    3  -19 o   3.4650   0.5644   3.6930   0.6309   3.2360   0.9360 0.4569000 1.129000 
1 1 1   23    3  -16 o   6.5730   0.3555   6.2910   0.4581   6.8550   0.5437 -0.5641000 0.7110000 
1 1 1   23    3  -13 o   12.100   0.2375   12.100   0.2590   12.110   0.3982 -0.1463000E-01 0.4750000 
1 1 1   23    3  -10 o   9.1990   0.2349   9.8560   0.2945   8.5430   0.3661 1.313000 0.4698000 
1 1 1   23    3   -7 o   14.640   0.2001   14.550   0.2846   14.720   0.2814 -0.1696000 0.4002000 
1 1 1   23    3   -4 o   8.3280   0.1801   8.2610   0.2452   8.3950   0.2639 -0.1344000 0.3602000 
1 1 1   23    3   -1 o   6.8110   0.1455   6.6790   0.2194   6.9440   0.1912 -0.2645000 0.2910000 
1 1 1   23    3    2 o   23.170   0.2999   23.470   0.4760   22.880   0.3648 0.5913000 0.5997000 
1 1 1   23    3    5 o   10.280   0.1918   10.380   0.3346   10.180   0.1874 0.1992000 0.3835000 
1 1 1   23    3    8 o   6.9480   0.2698   7.0770   0.4818   6.8200   0.2430 0.2570000 0.5396000 
1 1 1   23    3   11 o   22.230   0.3961   21.900   0.6967   22.560   0.3774 -0.6663000 0.7923000 
1 1 1   23    3   14 o   9.0190   0.2556   9.1430   0.4020   8.8960   0.3159 0.2465000 0.5112000 
1 1 1   23    3   17 o   3.8800   0.5906   4.7980   0.9445   2.9630   0.7092 1.835000 1.181000 
1 1 1   23    3   20 o   1.3770   0.4711   1.5240   0.7241   1.2290   0.6028 0.2951000 0.9421000 
1 1 1   23    4  -20 o   2.1870   0.5856   2.6370   0.8638   1.7360   0.7909 0.9009000 1.171000 
1 1 1   23    4  -17 o   2.1080   0.5908   1.9480   0.7960   2.2680   0.8733 -0.3202000 1.182000 
1 1 1   23    4  -14 o   6.1980   0.3312   6.5240   0.4218   5.8730   0.5109 0.6509000 0.6625000 
1 1 1   23    4  -11 o   18.510   0.2788   18.650   0.4413   18.370   0.3409 0.2718000 0.5576000 
1 1 1   23    4   -8 o   9.3660   0.3254  ?   ?    9.3660   0.3254      ?      ? 
1 1 1   23    4   -5 f   9.0600   0.2877   9.1250   0.5107   8.9960   0.2651 0.1294000 0.5754000 
1 1 1   23    4   -2 o   19.160   0.2265   19.240   0.3238   19.080   0.3167 0.1623000 0.4529000 
1 1 1   23    4    1 o   9.1120   0.1943   9.2500   0.3276   8.9730   0.2088 0.2768000 0.3885000 
1 1 1   23    4    4 o   4.1810   0.1704   3.7730   0.2217   4.5890   0.2587 -0.8154000 0.3407000 
1 1 1   23    4    7 o   7.6480   0.2697   7.8380   0.4729   7.4580   0.2596 0.3802000 0.5395000 
1 1 1   23    4   10 o   9.3790   0.2445   9.4180   0.3768   9.3400   0.3116 0.7758000E-01 0.4890000 
1 1 1   23    4   13 o   9.1580   0.2534   9.6400   0.4006   8.6770   0.3103 0.9628000 0.5067000 
1 1 1   23    4   16 o   4.9150   0.5558   4.3000   1.0320   5.5290   0.4119 -1.229000 1.112000 
1 1 1   23    4   19 o   1.4660   0.6885  ?   ?    1.4660   0.6885      ?      ? 
1 1 1   23    5  -21 o   1.0400   0.5401   1.0400   0.5401  ?   ?       ?      ? 
1 1 1   23    5  -18 o   2.6910   0.6184   2.6070   0.8742   2.7760   0.8749 -0.1683000 1.237000 
1 1 1   23    5  -15 o   5.2360   0.3888   5.0900   0.5596   5.3830   0.5400 -0.2937000 0.7776000 
1 1 1   23    5  -12 o   3.3520   0.5542   4.6050   0.6102   2.0990   0.9252 2.506000 1.108000 
1 1 1   23    5   -9 o   18.170   0.4191  ?   ?    18.170   0.4191      ?      ? 
1 1 1   23    5   -6 o   8.4140   0.1995   8.1520   0.3096   8.6760   0.2515 -0.5235000 0.3989000 
1 1 1   23    5   -3 o   4.4620   0.2010   4.8600   0.2999   4.0650   0.2677 0.7952000 0.4020000 
1 1 1   23    5    0 o   12.950   0.1751   12.960   0.2480   12.930   0.2471 0.3673000E-01 0.3501000 
1 1 1   23    5    3 o   24.910   0.2782   24.820   0.3914   25.010   0.3955 -0.1839000 0.5564000 
1 1 1   23    5    6 o   19.620   0.2561   19.610   0.3281   19.630   0.3934 -0.2163000E-01 0.5122000 
1 1 1   23    5    9 o   9.8040   0.1835   9.9780   0.2584   9.6300   0.2606 0.3486000 0.3670000 
1 1 1   23    5   12 o   11.540   0.3250  ?   ?    11.540   0.3250      ?      ? 
1 1 1   23    5   15 o   1.9850   0.5604   2.4000   0.8910   1.5700   0.6798 0.8302000 1.121000 
1 1 1   23    5   18 o   3.9910   0.5813   4.6540   0.7718   3.3280   0.8695 1.326000 1.163000 
1 1 1   23    6  -19 o   2.2220   0.5982   2.5180   0.8678   1.9260   0.8235 0.5922000 1.196000 
1 1 1   23    6  -16 o   4.6890   0.6612   5.4370   0.6816   3.9400   1.1330 1.498000 1.322000 
1 1 1   23    6  -13 o   11.340   0.3137   11.610   0.5350   11.070   0.3277 0.5429000 0.6274000 
1 1 1   23    6  -10 o   12.130   0.2790   12.180   0.4042   12.080   0.3846 0.1017000 0.5579000 
1 1 1   23    6   -7 o   13.710   0.1989   13.760   0.2888   13.660   0.2735 0.1060000 0.3978000 
1 1 1   23    6   -4 o   15.470   0.2977   15.560   0.5241   15.380   0.2824 0.1856000 0.5954000 
1 1 1   23    6   -1 o   9.8040   0.1616   9.7360   0.2304   9.8730   0.2268 -0.1376000 0.3232000 
1 1 1   23    6    2 o   5.7740   0.1653   5.5490   0.2328   5.9990   0.2346 -0.4493000 0.3306000 
1 1 1   23    6    5 o   9.6170   0.1768   9.6290   0.2247   9.6050   0.2730 0.2399000E-01 0.3536000 
1 1 1   23    6    8 o   7.1220   0.1909   7.1320   0.2438   7.1130   0.2938 0.1857000E-01 0.3818000 
1 1 1   23    6   11 o   9.5110   0.2133   9.5980   0.3114   9.4240   0.2917 0.1741000 0.4267000 
1 1 1   23    6   14 o   10.310   0.2661   10.200   0.4239   10.420   0.3217 -0.2187000 0.5321000 
1 1 1   23    6   17 o   3.1730   0.5984   4.1390   0.8703   2.2070   0.8217 1.932000 1.197000 
1 1 1   23    6   20 o   1.4850   0.5037   1.6450   0.7738   1.3250   0.6451 0.3201000 1.007000 
1 1 1   23    7  -20 o   1.1200   0.4022   1.0550   0.5366   1.1840   0.5992 -0.1292000 0.8044000 
1 1 1   23    7  -17 o   2.2330   0.6319   2.2340   0.9266   2.2330   0.8593 0.4900000E-03 1.264000 
1 1 1   23    7  -14 f   7.2850   0.2913   7.2920   0.4145   7.2780   0.4094 0.1412000E-01 0.5826000 
1 1 1   23    7  -11 o   6.3480   0.3208   6.8430   0.3782   5.8530   0.5183 0.9900000 0.6416000 
1 1 1   23    7   -8 o   6.5690   0.2188   6.6660   0.3285   6.4720   0.2891 0.1942000 0.4376000 
1 1 1   23    7   -5 o   3.9340   0.2593   4.0420   0.3876   3.8260   0.3445 0.2160000 0.5186000 
1 1 1   23    7   -2 o   16.820   0.2332   16.650   0.3004   16.980   0.3568 -0.3319000 0.4664000 
1 1 1   23    7    1 o   17.550   0.2370   17.170   0.3008   17.920   0.3663 -0.7525000 0.4740000 
1 1 1   23    7    4 o   11.980   0.1763   12.040   0.2429   11.930   0.2555 0.1064000 0.3525000 
1 1 1   23    7    7 o   7.4950   0.1823   7.6140   0.2387   7.3750   0.2756 0.2398000 0.3646000 
1 1 1   23    7   10 o   12.490   0.2270   12.500   0.2740   12.490   0.3620 0.3819000E-02 0.4540000 
1 1 1   23    7   13 o   15.930   0.2689   15.760   0.4216   16.100   0.3338 -0.3356000 0.5377000 
1 1 1   23    7   16 o   1.8770   0.5760   2.0720   0.8804   1.6820   0.7431 0.3901000 1.152000 
1 1 1   23    7   19 o   1.3630   0.4689   1.4780   0.7092   1.2470   0.6135 0.2313000 0.9377000 
1 1 1   23    8  -18 o   1.5900   0.5089   1.7500   0.7587   1.4300   0.6785 0.3192000 1.018000 
1 1 1   23    8  -15 o   5.0000   0.4399   5.3010   0.5538   4.6990   0.6837 0.6027000 0.8799000 
1 1 1   23    8  -12 o   7.8760   0.2866   7.7680   0.3897   7.9830   0.4203 -0.2152000 0.5732000 
1 1 1   23    8   -9 o   6.9200   0.2712   6.9260   0.4018   6.9140   0.3643 0.1195000E-01 0.5424000 
1 1 1   23    8   -6 o   11.230   0.2303   11.190   0.3431   11.280   0.3072 -0.8845000E-01 0.4605000 
1 1 1   23    8   -3 o   15.530   0.2422   15.580   0.3887   15.490   0.2890 0.8880000E-01 0.4843000 
1 1 1   23    8    0 o   22.650   0.2611   22.910   0.3728   22.400   0.3657 0.5026000 0.5222000 
1 1 1   23    8    3 o   4.5800   0.2092   4.9380   0.2723   4.2220   0.3176 0.7155000 0.4184000 
1 1 1   23    8    6 o   18.470   0.2650   18.530   0.4186   18.410   0.3253 0.1203000 0.5301000 
1 1 1   23    8    9 o   2.1850   0.4678   2.2300   0.6233   2.1390   0.6977 0.9119000E-01 0.9355000 
1 1 1   23    8   12 o   5.4280   0.3736   5.6750   0.3652   5.1810   0.6519 0.4940000 0.7472000 
1 1 1   23    8   15 o   4.1850   0.4691   3.6600   0.7075   4.7100   0.6162 -1.050000 0.9382000 
1 1 1   23    8   18 o   3.6170   0.7097   4.6490   0.7880   2.5840   1.1810 2.066000 1.419000 
1 1 1   23    9  -19 o   1.8070   0.5578   1.7980   0.7854   1.8150   0.7922 -0.1685000E-01 1.116000 
1 1 1   23    9  -16 o   2.7650   0.6168   2.2500   0.9523   3.2800   0.7842 -1.030000 1.234000 
1 1 1   23    9  -13 o   7.2520   0.3345   6.6350   0.5502   7.8690   0.3805 -1.234000 0.6690000 
1 1 1   23    9  -10 o   10.010   0.2196   10.060   0.3222   9.9480   0.2983 0.1145000 0.4391000 
1 1 1   23    9   -7 o   5.4100   0.2496   5.4260   0.3799   5.3930   0.3240 0.3259000E-01 0.4993000 
1 1 1   23    9   -4 o   7.3990   0.2541   6.8130   0.4352   7.9860   0.2625 -1.173000 0.5083000 
1 1 1   23    9   -1 o   14.780   0.2361   14.560   0.2792   15.010   0.3809 -0.4492000 0.4722000 
1 1 1   23    9    2 o   15.040   0.2006   15.220   0.2829   14.860   0.2844 0.3634000 0.4012000 
1 1 1   23    9    5 o   5.9650   0.2624   6.3930   0.4256   5.5380   0.3071 0.8551000 0.5248000 
1 1 1   23    9    8 o   7.5150   0.2032   7.5550   0.2736   7.4760   0.3004 0.7941000E-01 0.4063000 
1 1 1   23    9   11 o   6.4230   0.2890   7.3220   0.3641   5.5240   0.4489 1.798000 0.5780000 
1 1 1   23    9   14 o   4.1040   0.4311   3.8240   0.5507   4.3840   0.6635 -0.5601000 0.8622000 
1 1 1   23    9   17 o   3.5940   0.5733   4.6630   0.5510   2.5250   1.0050 2.139000 1.147000 
1 1 1   23   10  -17 o   1.6240   0.5204   1.7580   0.7757   1.4900   0.6940 0.2682000 1.041000 
1 1 1   23   10  -14 o   3.8970   0.4906   4.1770   0.7004   3.6170   0.6870 0.5607000 0.9811000 
1 1 1   23   10  -11 o   5.2390   0.3583   4.8640   0.5734   5.6130   0.4296 -0.7491000 0.7165000 
1 1 1   23   10   -8 o   5.3510   0.4248  ?   ?    5.3510   0.4248      ?      ? 
1 1 1   23   10   -5 o   9.8030   0.1963   9.7070   0.2892   9.8990   0.2657 -0.1915000 0.3927000 
1 1 1   23   10   -2 o   15.150   0.2058   15.170   0.2918   15.140   0.2902 0.2586000E-01 0.4115000 
1 1 1   23   10    1 o   11.470   0.2240   11.590   0.2535   11.340   0.3695 0.2512000 0.4481000 
1 1 1   23   10    4 o   15.130   0.2422   14.970   0.3832   15.290   0.2963 -0.3183000 0.4844000 
1 1 1   23   10    7 o   10.130   0.2006   10.220   0.2822   10.040   0.2851 0.1820000 0.4011000 
1 1 1   23   10   10 o   6.4380   0.2820   6.5440   0.3349   6.3320   0.4538 0.2117000 0.5640000 
1 1 1   23   10   13 o   3.9110   0.4775   3.7670   0.5558   4.0550   0.7765 -0.2874000 0.9549000 
1 1 1   23   10   16 o   2.2820   0.6218   2.5200   0.9289   2.0450   0.8270 0.4756000 1.244000 
1 1 1   23   11  -18 o   1.5340   0.4990   1.2800   0.6253   1.7870   0.7778 -0.5072000 0.9980000 
1 1 1   23   11  -15 o   3.0120   0.6379   3.4020   0.8404   2.6220   0.9598 0.7802000 1.276000 
1 1 1   23   11  -12 o   3.7050   0.5550   3.9900   0.7938   3.4200   0.7758 0.5705000 1.110000 
1 1 1   23   11   -9 o   2.0060   0.5615   2.0210   0.8408   1.9910   0.7444 0.3008000E-01 1.123000 
1 1 1   23   11   -6 o   2.9860   0.5132   2.8480   0.8051   3.1240   0.6367 -0.2754000 1.026000 
1 1 1   23   11   -3 o   12.100   0.2339   12.410   0.2813   11.800   0.3738 0.6105000 0.4679000 
1 1 1   23   11    0 o   4.8440   0.5134  ?   ?    4.8440   0.5134      ?      ? 
1 1 1   23   11    3 o   10.670   0.2246   11.040   0.3618   10.290   0.2665 0.7473000 0.4493000 
1 1 1   23   11    6 o   8.7010   0.1961   8.7010   0.2614   8.7000   0.2925 0.7620000E-03 0.3923000 
1 1 1   23   11    9 o   5.8510   0.2702   6.1000   0.3439   5.6020   0.4169 0.4972000 0.5404000 
1 1 1   23   11   12 o   2.0120   0.6160   1.6280   0.7591   2.3960   0.9704 -0.7677000 1.232000 
1 1 1   23   11   15 o   4.8900   0.3991   5.2710   0.4609   4.5080   0.6515 0.7636000 0.7981000 
1 1 1   23   11   18 o   1.3580   0.4807   1.4620   0.7342   1.2540   0.6208 0.2084000 0.9615000 
1 1 1   23   12  -16 o   1.5850   0.5086   1.7740   0.7776   1.3950   0.6556 0.3788000 1.017000 
1 1 1   23   12  -13 o   4.2630   0.5165   3.8770   0.8962   4.6480   0.5138 -0.7707000 1.033000 
1 1 1   23   12  -10 o   2.6420   0.5566   3.6260   0.8573   1.6590   0.7101 1.967000 1.113000 
1 1 1   23   12   -7 o   10.800   0.3443  ?   ?    10.800   0.3443      ?      ? 
1 1 1   23   12   -4 o   12.560   0.2203   12.580   0.3348   12.540   0.2863 0.3836000E-01 0.4405000 
1 1 1   23   12   -1 f   8.1600   0.2510   8.6120   0.2726   7.7090   0.4215 0.9034000 0.5020000 
1 1 1   23   12    2 o   11.040   0.1913   11.230   0.2677   10.840   0.2733 0.3946000 0.3825000 
1 1 1   23   12    5 o   16.170   0.2184   16.330   0.3083   16.010   0.3094 0.3229000 0.4368000 
1 1 1   23   12    8 o   8.8590   0.2560   9.0400   0.2988   8.6780   0.4158 0.3623000 0.5120000 
1 1 1   23   12   11 o   1.8900   0.5507   2.2570   0.8090   1.5220   0.7475 0.7347000 1.101000 
1 1 1   23   12   14 o   6.1780   0.3372   7.0210   0.3783   5.3350   0.5583 1.686000 0.6744000 
1 1 1   23   12   17 o   1.3050   0.4485   1.3300   0.6418   1.2800   0.6265 0.4948000E-01 0.8969000 
1 1 1   23   13  -14 o   2.0880   0.6035   1.9240   0.8061   2.2520   0.8983 -0.3283000 1.207000 
1 1 1   23   13  -11 o   2.6250   0.5602   3.4560   0.8355   1.7930   0.7464 1.663000 1.120000 
1 1 1   23   13   -8 o   12.000   0.2577   11.840   0.4144   12.160   0.3065 -0.3199000 0.5155000 
1 1 1   23   13   -5 o   12.290   0.2772   12.050   0.3886   12.530   0.3954 -0.4789000 0.5544000 
1 1 1   23   13   -2 o   7.1390   0.3112   7.5250   0.4150   6.7520   0.4639 0.7734000 0.6224000 
1 1 1   23   13    1 o   4.0580   0.3062   3.8840   0.4150   4.2320   0.4504 -0.3478000 0.6125000 
1 1 1   23   13    4 o   8.8480   0.2810   9.0410   0.3922   8.6540   0.4025 0.3878000 0.5619000 
1 1 1   23   13    7 o   4.1880   0.3507   4.2030   0.4787   4.1740   0.5126 0.2943000E-01 0.7014000 
1 1 1   23   13   10 o   7.7230   0.3178   7.7230   0.3178  ?   ?       ?      ? 
1 1 1   23   13   13 o   1.7260   0.5148   1.6990   0.7082   1.7520   0.7473 -0.5286000E-01 1.030000 
1 1 1   23   13   16 o   1.2690   0.4381   1.2540   0.6116   1.2840   0.6276 -0.3039000E-01 0.8763000 
1 1 1   23   14  -15 o   1.6790   0.5170   2.0000   0.8084   1.3580   0.6448 0.6411000 1.034000 
1 1 1   23   14  -12 o   2.6980   0.6163   2.2020   0.8626   3.1940   0.8806 -0.9921000 1.233000 
1 1 1   23   14   -9 o   7.6710   0.2920   7.6050   0.3885   7.7370   0.4361 -0.1325000 0.5840000 
1 1 1   23   14   -6 o   5.1150   0.3210   5.1810   0.4559   5.0490   0.4520 0.1320000 0.6420000 
1 1 1   23   14   -3 o   8.1030   0.2633   8.1740   0.3005   8.0320   0.4326 0.1411000 0.5267000 
1 1 1   23   14    0 o   4.6190   0.3453   5.2830   0.4881   3.9540   0.4885 1.329000 0.6905000 
1 1 1   23   14    3 o   4.5860   0.2810   4.4550   0.3969   4.7160   0.3979 -0.2610000 0.5620000 
1 1 1   23   14    6 o   7.0870   0.2333   7.3480   0.3046   6.8260   0.3533 0.5218000 0.4665000 
1 1 1   23   14    9 o   7.6960   0.2623   7.9270   0.3204   7.4660   0.4154 0.4615000 0.5246000 
1 1 1   23   14   12 o   3.3640   0.4957   3.3400   0.6610   3.3880   0.7389 -0.4875000E-01 0.9914000 
1 1 1   23   14   15 o   1.6940   0.5204   1.9520   0.7958   1.4370   0.6707 0.5150000 1.041000 
1 1 1   23   15  -13 o   2.9770   0.5656   2.2970   0.9285   3.6570   0.6463 -1.361000 1.131000 
1 1 1   23   15  -10 o   5.2040   0.4260   5.3380   0.5165   5.0700   0.6776 0.2673000 0.8521000 
1 1 1   23   15   -7 o   6.9020   0.5137   6.9020   0.5137  ?   ?       ?      ? 
1 1 1   23   15   -4 o   8.3680   0.2806   7.8910   0.4622   8.8450   0.3184 -0.9543000 0.5613000 
1 1 1   23   15   -1 f   6.7420   0.2303   6.7040   0.3060   6.7790   0.3442 -0.7547000E-01 0.4605000 
1 1 1   23   15    2 o   8.0490   0.2143   8.2650   0.2884   7.8330   0.3169 0.4318000 0.4285000 
1 1 1   23   15    5 o   9.9330   0.2180   10.260   0.3150   9.6050   0.3015 0.6557000 0.4361000 
1 1 1   23   15    8 o   3.4480   0.4690   4.1020   0.5311   2.7940   0.7731 1.308000 0.9379000 
1 1 1   23   15   11 o   2.7720   0.5184   3.4800   0.6612   2.0640   0.7985 1.416000 1.037000 
1 1 1   23   15   14 f   1.7060   0.5062   2.0950   0.7938   1.3170   0.6283 0.7776000 1.012000 
1 1 1   23   16  -14 o   1.7740   0.5679   1.7520   0.8478   1.7970   0.7559 -0.4463000E-01 1.136000 
1 1 1   23   16  -11 o   2.0770   0.5566   2.3320   0.8279   1.8220   0.7442 0.5097000 1.113000 
1 1 1   23   16   -8 o   1.8410   0.5405   2.0610   0.8099   1.6210   0.7158 0.4401000 1.081000 
1 1 1   23   16   -5 o   5.3230   0.4702   5.0500   0.4745   5.5950   0.8118 -0.5456000 0.9403000 
1 1 1   23   16   -2 o   5.1770   0.3021   5.0960   0.4208   5.2590   0.4336 -0.1631000 0.6042000 
1 1 1   23   16    1 o   9.2380   0.2166   8.9300   0.3114   9.5470   0.3011 -0.6171000 0.4331000 
1 1 1   23   16    4 o   7.0130   0.2440   7.1780   0.3182   6.8480   0.3699 0.3298000 0.4880000 
1 1 1   23   16    7 o   8.3380   0.2363   8.7510   0.3162   7.9250   0.3514 0.8259000 0.4727000 
1 1 1   23   16   10 o   2.6230   0.5664   2.9760   0.7171   2.2700   0.8770 0.7066000 1.133000 
1 1 1   23   16   13 o   3.2800   0.5141   4.0020   0.6138   2.5580   0.8248 1.444000 1.028000 
1 1 1   23   17  -12 o   1.1600   0.4015   1.2600   0.6085   1.0600   0.5239 0.2008000 0.8030000 
1 1 1   23   17   -9 o   5.0980   0.4143   5.1910   0.5128   5.0050   0.6510 0.1864000 0.8287000 
1 1 1   23   17   -6 o   2.1630   0.5789   2.1320   0.8498   2.1950   0.7863 -0.6285000E-01 1.158000 
1 1 1   23   17   -3 o   9.2460   0.2326   9.1100   0.3052   9.3810   0.3511 -0.2711000 0.4652000 
1 1 1   23   17    0 o   5.7350   0.2922   5.7510   0.3476   5.7190   0.4698 0.3194000E-01 0.5844000 
1 1 1   23   17    3 o   1.3030   0.4222   1.2760   0.5809   1.3300   0.6127 -0.5427000E-01 0.8443000 
1 1 1   23   17    6 o   11.400   0.2168   11.330   0.3004   11.480   0.3127 -0.1424000 0.4336000 
1 1 1   23   17    9 o   4.6960   0.4359   4.7290   0.7192   4.6640   0.4928 0.6484000E-01 0.8718000 
1 1 1   23   17   12 o   2.4800   0.5344   3.0340   0.7531   1.9260   0.7583 1.108000 1.069000 
1 1 1   23   18  -10 o   1.9320   0.5341   2.0570   0.7810   1.8070   0.7287 0.2501000 1.068000 
1 1 1   23   18   -7 o   2.0590   0.5254   1.6420   0.7070   2.4750   0.7774 -0.8332000 1.051000 
1 1 1   23   18   -4 o   6.8210   0.3070   6.5040   0.4702   7.1380   0.3947 -0.6343000 0.6139000 
1 1 1   23   18   -1 o   7.7780   0.2743   7.4770   0.3053   8.0790   0.4557 -0.6019000 0.5485000 
1 1 1   23   18    2 o   5.0720   0.3256   5.0270   0.4899   5.1170   0.4290 -0.8941000E-01 0.6512000 
1 1 1   23   18    5 o   5.4830   0.2842   5.6210   0.3664   5.3440   0.4345 0.2767000 0.5684000 
1 1 1   23   18    8 o   6.2440   0.3589   6.0590   0.6050   6.4290   0.3864 -0.3705000 0.7178000 
1 1 1   23   18   11 o   2.1730   0.5387   2.6960   0.8108   1.6510   0.7096 1.045000 1.077000 
1 1 1   23   19  -11 o   1.6810   0.4899   2.0010   0.7524   1.3610   0.6276 0.6401000 0.9798000 
1 1 1   23   19   -8 o   6.6750   0.2738   6.5130   0.3887   6.8360   0.3859 -0.3223000 0.5477000 
1 1 1   23   19   -5 o   5.0100   0.3260   4.9030   0.4445   5.1160   0.4770 -0.2130000 0.6520000 
1 1 1   23   19   -2 o   8.7960   0.2669   9.0730   0.3002   8.5190   0.4414 0.5539000 0.5338000 
1 1 1   23   19    1 o   2.4720   0.5177   2.8760   0.6309   2.0680   0.8209 0.8075000 1.035000 
1 1 1   23   19    4 f   2.2450   0.5378   2.4130   0.7133   2.0770   0.8050 0.3356000 1.076000 
1 1 1   23   19    7 o   5.7670   0.3695   6.1080   0.6016   5.4270   0.4291 0.6807000 0.7389000 
1 1 1   23   19   10 o   6.7850   0.5079  ?   ?    6.7850   0.5079      ?      ? 
1 1 1   23   20   -9 o   1.6930   0.5006   1.6560   0.7016   1.7300   0.7141 -0.7407000E-01 1.001000 
1 1 1   23   20   -6 o   2.1850   0.5330   2.3710   0.7375   1.9990   0.7696 0.3716000 1.066000 
1 1 1   23   20   -3 o   5.2800   0.2895   5.0740   0.3851   5.4870   0.4325 -0.4125000 0.5791000 
1 1 1   23   20    0 o   8.1200   0.2649   8.3350   0.2950   7.9050   0.4400 0.4298000 0.5297000 
1 1 1   23   20    3 o   1.7250   0.5128   1.7330   0.6902   1.7170   0.7586 0.1602000E-01 1.026000 
1 1 1   23   20    6 o   2.9620   0.4900   2.5860   0.7467   3.3380   0.6349 -0.7520000 0.9801000 
1 1 1   23   20    9 o   1.5960   0.4633   1.2100   0.5859   1.9820   0.7179 -0.7718000 0.9267000 
1 1 1   23   21   -7 f   2.2020   0.4824   2.6920   0.6495   1.7110   0.7135 0.9811000 0.9648000 
1 1 1   23   21   -4 f   3.6100   0.4291   3.9150   0.4783   3.3060   0.7125 0.6081000 0.8582000 
1 1 1   23   21   -1 o   1.5880   0.4507   1.9350   0.6814   1.2400   0.5902 0.6947000 0.9015000 
1 1 1   23   21    2 o   4.2610   0.3840   4.8820   0.5590   3.6400   0.5266 1.242000 0.7680000 
1 1 1   23   21    5 o   2.0380   0.5079   2.2820   0.7465   1.7930   0.6890 0.4884000 1.016000 
1 1 1   23   21    8 o   1.5580   0.4833   1.6340   0.7184   1.4830   0.6467 0.1511000 0.9666000 
1 1 1   23   22   -5 o   1.3330   0.4202   1.4720   0.6151   1.1930   0.5726 0.2782000 0.8404000 
1 1 1   23   22   -2 o   2.0970   0.5055   1.8440   0.6644   2.3500   0.7621 -0.5060000 1.011000 
1 1 1   23   22    1 o   1.4620   0.4411   1.5350   0.6318   1.3900   0.6158 0.1446000 0.8822000 
1 1 1   23   22    4 o   1.9060   0.4621   2.3570   0.6864   1.4540   0.6189 0.9028000 0.9243000 
1 1 1   23   23   -3 o   1.8490   0.6049   2.0580   0.9162   1.6400   0.7902 0.4181000 1.210000 
1 1 1   23   23    0 o   2.6000   0.4654   2.4130   0.6390   2.7870   0.6767 -0.3745000 0.9308000 
1 1 1   23   23    3 o   1.0630   0.3834   1.1240   0.5742   1.0020   0.5082 0.1222000 0.7668000 
1 1 1   24    1  -19 o   3.5640   0.6574   3.5640   0.6574  ?   ?       ?      ? 
1 1 1   24    1  -16 o   3.7170   0.4936   3.3190   0.6360   4.1140   0.7551 -0.7950000 0.9873000 
1 1 1   24    1  -13 o   6.3600   0.2957   5.1190   0.3833   7.6010   0.4503 -2.481000 0.5913000 
1 1 1   24    1  -10 o   5.6250   0.3384   7.1550   0.2784   4.0940   0.6169 3.061000 0.6768000 
1 1 1   24    1   -7 f   24.970   0.3035   25.370   0.3470   24.560   0.4980 0.8133000 0.6070000 
1 1 1   24    1   -4 o   6.0460   0.2098   6.0980   0.1781   5.9930   0.3798 0.1045000 0.4195000 
1 1 1   24    1   -1 o   23.540   0.3378   23.680   0.4804   23.400   0.4749 0.2781000 0.6755000 
1 1 1   24    1    2 o   14.190   0.2468   14.310   0.3486   14.060   0.3496 0.2470000 0.4937000 
1 1 1   24    1    5 o   17.780   0.2346   17.870   0.3960   17.690   0.2518 0.1759000 0.4693000 
1 1 1   24    1    8 o   8.4890   0.1961   8.3900   0.3463   8.5890   0.1842 -0.1984000 0.3922000 
1 1 1   24    1   11 o   4.4880   0.3843   4.3760   0.7127   4.5990   0.2876 -0.2231000 0.7685000 
1 1 1   24    1   14 o   3.4290   0.5457   3.2750   0.9975   3.5830   0.4429 -0.3081000 1.091000 
1 1 1   24    1   17 o   2.3890   0.5685   1.9530   0.8997   2.8250   0.6953 -0.8715000 1.137000 
1 1 1   24    1   20 o   2.6860   0.6061   3.5040   0.9471   1.8680   0.7568 1.637000 1.212000 
1 1 1   24    2  -20 o   1.4110   0.4752   1.4290   0.6679   1.3930   0.6762 0.3573000E-01 0.9504000 
1 1 1   24    2  -17 o   4.8060   0.4246   4.6180   0.5055   4.9940   0.6825 -0.3760000 0.8493000 
1 1 1   24    2  -14 o   9.2560   0.2515   9.2590   0.2771   9.2530   0.4198 0.5837000E-02 0.5030000 
1 1 1   24    2  -11 o   8.2080   0.3468   7.9330   0.3472   8.4830   0.6004 -0.5493000 0.6936000 
1 1 1   24    2   -8 o   12.520   0.2116   12.420   0.2250   12.620   0.3584 -0.1979000 0.4232000 
1 1 1   24    2   -5 o   14.570   0.2289   14.480   0.2717   14.650   0.3684 -0.1653000 0.4578000 
1 1 1   24    2   -2 f   11.270   0.1926   11.250   0.1869   11.280   0.3368 -0.2817000E-01 0.3852000 
1 1 1   24    2    1 o   23.050   0.3334   22.770   0.4661   23.340   0.4768 -0.5717000 0.6668000 
1 1 1   24    2    4 o   15.890   0.2191   15.840   0.3710   15.950   0.2330 -0.1154000 0.4381000 
1 1 1   24    2    7 o   11.160   0.2268   10.620   0.3461   11.710   0.2933 -1.081000 0.4536000 
1 1 1   24    2   10 f   11.250   0.3017   11.080   0.5480   11.410   0.2523 -0.3314000 0.6033000 
1 1 1   24    2   13 o   9.1130   0.2586   9.6860   0.3997   8.5390   0.3284 1.147000 0.5173000 
1 1 1   24    2   16 o   3.1860   0.5744   3.7030   0.9061   2.6700   0.7063 1.033000 1.149000 
1 1 1   24    2   19 o   2.0250   0.5869   2.6160   0.9588   1.4340   0.6771 1.183000 1.174000 
1 1 1   24    3  -21 o   1.3670   0.4745   1.3810   0.6736   1.3530   0.6684 0.2785000E-01 0.9489000 
1 1 1   24    3  -18 o   3.0190   0.5524   4.0010   0.5788   2.0370   0.9410 1.964000 1.105000 
1 1 1   24    3  -15 o   6.8650   0.3189   6.9100   0.3950   6.8200   0.5006 0.8919000E-01 0.6377000 
1 1 1   24    3  -12 o   7.4710   0.2915   7.6250   0.2995   7.3170   0.5003 0.3078000 0.5831000 
1 1 1   24    3   -9 o   11.190   0.2189   11.470   0.2823   10.910   0.3347 0.5664000 0.4379000 
1 1 1   24    3   -6 o   16.660   0.2148   16.530   0.3035   16.780   0.3040 -0.2438000 0.4295000 
1 1 1   24    3   -3 o   20.200   0.2384   20.200   0.3387   20.210   0.3355 -0.1672000E-01 0.4768000 
1 1 1   24    3    0 o   7.6200   0.2023   7.6480   0.3503   7.5930   0.2023 0.5438000E-01 0.4045000 
1 1 1   24    3    3 o   13.000   0.2630   12.920   0.4619   13.070   0.2517 -0.1410000 0.5260000 
1 1 1   24    3    6 o   14.060   0.2670   13.550   0.4811   14.570   0.2320 -1.013000 0.5341000 
1 1 1   24    3    9 o   5.1920   0.3014   5.1480   0.5390   5.2360   0.2699 -0.8850000E-01 0.6028000 
1 1 1   24    3   12 o   6.5440   0.2704   7.2610   0.4459   5.8280   0.3060 1.432000 0.5408000 
1 1 1   24    3   15 o   3.9610   0.4678   4.5520   0.7347   3.3700   0.5794 1.181000 0.9357000 
1 1 1   24    3   18 o   3.7490   0.7423   4.6720   1.2580   2.8250   0.7878 1.847000 1.485000 
1 1 1   24    3   21 o   1.2800   0.4578   1.4280   0.7217   1.1320   0.5635 0.2955000 0.9156000 
1 1 1   24    4  -19 o   1.9700   0.5912   2.1540   0.8109   1.7850   0.8606 0.3693000 1.182000 
1 1 1   24    4  -16 o   3.1950   0.5898   3.8710   0.7272   2.5200   0.9288 1.351000 1.180000 
1 1 1   24    4  -13 o   4.8520   0.4590   5.0370   0.7098   4.6680   0.5821 0.3697000 0.9180000 
1 1 1   24    4  -10 f   14.820   0.2817   14.490   0.4054   15.150   0.3913 -0.6644000 0.5635000 
1 1 1   24    4   -7 o   12.000   0.2157   11.800   0.2803   12.200   0.3280 -0.4032000 0.4315000 
1 1 1   24    4   -4 o   10.900   0.2803   10.680   0.2631   11.130   0.4949 -0.4549000 0.5605000 
1 1 1   24    4   -1 o   4.9420   0.1564   5.1010   0.2378   4.7820   0.2032 0.3191000 0.3128000 
1 1 1   24    4    2 o   26.430   0.3361   26.390   0.5279   26.470   0.4161 -0.8044000E-01 0.6722000 
1 1 1   24    4    5 f   15.680   0.2142   15.440   0.3174   15.920   0.2878 -0.4739000 0.4285000 
1 1 1   24    4    8 o   8.8320   0.2229   8.6970   0.3646   8.9670   0.2567 -0.2699000 0.4459000 
1 1 1   24    4   11 o   12.540   0.2483   12.580   0.4030   12.500   0.2901 0.7638000E-01 0.4965000 
1 1 1   24    4   14 o   4.4540   0.4062   4.3760   0.6824   4.5320   0.4408 -0.1560000 0.8124000 
1 1 1   24    4   17 f   8.1380   0.3279   8.1840   0.5269   8.0910   0.3906 0.9353000E-01 0.6559000 
1 1 1   24    4   20 o   1.7060   0.5466   1.7160   0.7968   1.6950   0.7484 0.2188000E-01 1.093000 
1 1 1   24    5  -20 o   1.4660   0.4900   1.5280   0.7082   1.4040   0.6773 0.1240000 0.9799000 
1 1 1   24    5  -17 o   2.5870   0.6129   2.6670   0.8475   2.5060   0.8857 0.1602000 1.226000 
1 1 1   24    5  -14 o   4.4830   0.4445   4.1940   0.6322   4.7730   0.6251 -0.5792000 0.8891000 
1 1 1   24    5  -11 f   5.4000   0.3726   6.2940   0.3889   4.5060   0.6357 1.788000 0.7452000 
1 1 1   24    5   -8 o   12.630   0.2166   12.050   0.2851   13.210   0.3260 -1.152000 0.4331000 
1 1 1   24    5   -5 o   18.960   0.2790   18.790   0.3958   19.140   0.3933 -0.3514000 0.5580000 
1 1 1   24    5   -2 o   13.720   0.2009   13.520   0.3053   13.920   0.2612 -0.4037000 0.4018000 
1 1 1   24    5    1 o   24.780   0.3083   25.050   0.4774   24.510   0.3901 0.5402000 0.6165000 
1 1 1   24    5    4 o   15.590   0.2170   15.550   0.2802   15.620   0.3315 -0.7039000E-01 0.4340000 
1 1 1   24    5    7 o   13.510   0.2327   13.560   0.3740   13.460   0.2770 0.9965000E-01 0.4654000 
1 1 1   24    5   10 o   12.980   0.3213   13.960   0.5784   12.010   0.2798 1.947000 0.6425000 
1 1 1   24    5   13 o   10.820   0.2560   10.730   0.4085   10.900   0.3088 -0.1685000 0.5121000 
1 1 1   24    5   16 o   9.8840   0.3042   9.7430   0.4758   10.030   0.3792 -0.2818000 0.6084000 
1 1 1   24    5   19 o   1.4490   0.4860   1.2450   0.6216   1.6520   0.7474 -0.4065000 0.9721000 
1 1 1   24    6  -18 o   1.6290   0.5237   1.3740   0.6598   1.8840   0.8135 -0.5097000 1.047000 
1 1 1   24    6  -15 o   2.9000   0.6524   2.9690   0.9798   2.8320   0.8617 0.1370000 1.305000 
1 1 1   24    6  -12 o   5.4140   0.4006   4.7510   0.6363   6.0770   0.4867 -1.326000 0.8012000 
1 1 1   24    6   -9 o   9.6370   0.2242   9.7870   0.3497   9.4870   0.2808 0.3005000 0.4484000 
1 1 1   24    6   -6 o   14.380   0.2043   14.280   0.2973   14.480   0.2802 -0.2032000 0.4086000 
1 1 1   24    6   -3 o   13.310   0.2072   13.540   0.2816   13.070   0.3040 0.4676000 0.4144000 
1 1 1   24    6    0 o   12.720   0.1907   12.900   0.2537   12.550   0.2846 0.3525000 0.3813000 
1 1 1   24    6    3 o   1.7790   0.3446   2.0730   0.4234   1.4850   0.5438 0.5876000 0.6892000 
1 1 1   24    6    6 o   8.2270   0.2193   8.2040   0.2316   8.2500   0.3724 -0.4595000E-01 0.4385000 
1 1 1   24    6    9 o   6.9140   0.2297   6.9130   0.3003   6.9160   0.3476 -0.2619000E-02 0.4593000 
1 1 1   24    6   12 o   4.9940   0.2982   5.2420   0.3853   4.7460   0.4553 0.4951000 0.5964000 
1 1 1   24    6   15 o   3.3410   0.9578  ?   ?    3.3410   0.9578      ?      ? 
1 1 1   24    6   18 o   2.1400   0.6702   2.7490   1.1390   1.5320   0.7070 1.217000 1.340000 
1 1 1   24    7  -19 o   1.2140   0.4261   1.3020   0.6297   1.1260   0.5743 0.1762000 0.8523000 
1 1 1   24    7  -16 o   2.3500   0.6954   2.0610   0.9209   2.6390   1.0420 -0.5782000 1.391000 
1 1 1   24    7  -13 o   10.630   0.2689   10.410   0.4223   10.850   0.3329 -0.4402000 0.5378000 
1 1 1   24    7  -10 o   8.0900   0.2815   8.0370   0.4597   8.1430   0.3252 -0.1053000 0.5631000 
1 1 1   24    7   -7 o   16.810   0.2231   16.390   0.3186   17.230   0.3124 -0.8372000 0.4462000 
1 1 1   24    7   -4 o   2.4980   0.4985   2.9300   0.8250   2.0670   0.5596 0.8629000 0.9969000 
1 1 1   24    7   -1 o   17.410   0.2180   17.330   0.3083   17.490   0.3081 -0.1639000 0.4359000 
1 1 1   24    7    2 o   8.8900   0.1673   9.0750   0.2292   8.7050   0.2438 0.3705000 0.3347000 
1 1 1   24    7    5 o   9.1120   0.1740   9.1480   0.2324   9.0750   0.2590 0.7234000E-01 0.3480000 
1 1 1   24    7    8 o   10.050   0.1862  10.0000   0.2538   10.100   0.2725 -0.9243000E-01 0.3724000 
1 1 1   24    7   11 o   6.4690   0.2434   6.5510   0.3182   6.3870   0.3683 0.1648000 0.4867000 
1 1 1   24    7   14 o   7.0990   0.3090   6.5310   0.3973   7.6670   0.4733 -1.136000 0.6180000 
1 1 1   24    7   17 o   1.9130   0.6112   1.8490   0.8397   1.9770   0.8885 -0.1280000 1.222000 
1 1 1   24    8  -17 o   3.3690   0.6413   3.0010   0.9898   3.7380   0.8156 -0.7370000 1.283000 
1 1 1   24    8  -14 o   2.3120   0.5916   1.9380   0.8457   2.6870   0.8274 -0.7489000 1.183000 
1 1 1   24    8  -11 o   7.7040   0.3125   7.6360   0.4685   7.7720   0.4136 -0.1358000 0.6249000 
1 1 1   24    8   -8 o   10.970   0.2456   10.920   0.3677   11.020   0.3257 -0.1006000 0.4912000 
1 1 1   24    8   -5 o   5.3890   0.2452   5.8490   0.3308   4.9300   0.3619 0.9192000 0.4904000 
1 1 1   24    8   -2 o   12.490   0.2248   12.590   0.2642   12.390   0.3639 0.2057000 0.4497000 
1 1 1   24    8    1 o   7.6050   0.1769   8.0640   0.2370   7.1460   0.2628 0.9179000 0.3539000 
1 1 1   24    8    4 o   10.970   0.1784   10.840   0.2420   11.100   0.2622 -0.2611000 0.3568000 
1 1 1   24    8    7 o   11.740   0.1910   11.760   0.2612   11.730   0.2786 0.3433000E-01 0.3819000 
1 1 1   24    8   10 o   2.9780   0.4792   3.0930   0.6220   2.8620   0.7292 0.2309000 0.9584000 
1 1 1   24    8   13 o   2.4470   0.5721   2.5870   0.7967   2.3070   0.8212 0.2798000 1.144000 
1 1 1   24    8   16 f   2.7790   0.6471   2.7040   0.9678   2.8530   0.8594 -0.1491000 1.294000 
1 1 1   24    8   19 o   1.2340   0.4424   1.2770   0.6487   1.1920   0.6018 0.8518000E-01 0.8849000 
1 1 1   24    9  -18 o   2.3100   0.6049   2.2430   0.8524   2.3770   0.8587 -0.1342000 1.210000 
1 1 1   24    9  -15 f   1.5540   0.5199   1.4870   0.7033   1.6210   0.7660 -0.1345000 1.040000 
1 1 1   24    9  -12 o   1.5900   0.5082   1.6110   0.7467   1.5700   0.6896 0.4127000E-01 1.016000 
1 1 1   24    9   -9 f   10.090   0.4281   10.090   0.4281  ?   ?       ?      ? 
1 1 1   24    9   -6 o   12.800   0.2752   12.960   0.3914   12.650   0.3871 0.3127000 0.5505000 
1 1 1   24    9   -3 o   2.1720   0.4655   2.0160   0.6837   2.3280   0.6320 -0.3117000 0.9311000 
1 1 1   24    9    0 o   7.3910   0.2443   7.4350   0.2852   7.3470   0.3968 0.8776000E-01 0.4887000 
1 1 1   24    9    3 o   15.070   0.2032   15.090   0.2841   15.040   0.2906 0.5044000E-01 0.4064000 
1 1 1   24    9    6 o   7.3920   0.1992   7.5780   0.2554   7.2060   0.3057 0.3724000 0.3984000 
1 1 1   24    9    9 o   3.5040   0.4330   3.6360   0.4944   3.3710   0.7110 0.2655000 0.8660000 
1 1 1   24    9   12 o   2.6240   0.6824   2.5520   0.9930   2.6970   0.9364 -0.1450000 1.365000 
1 1 1   24    9   15 o   4.4480   0.4559   5.5890   0.4423   3.3060   0.7974 2.283000 0.9119000 
1 1 1   24    9   18 o   2.2100   0.6522   2.3500   0.9150   2.0700   0.9296 0.2794000 1.304000 
1 1 1   24   10  -16 o   1.7590   0.5467   1.9070   0.8089   1.6110   0.7358 0.2960000 1.093000 
1 1 1   24   10  -13 o   2.6760   0.6095   2.9000   0.8698   2.4520   0.8540 0.4479000 1.219000 
1 1 1   24   10  -10 o   6.4980   0.3539   6.0080   0.6014   6.9880   0.3732 -0.9800000 0.7078000 
1 1 1   24   10   -7 o   4.1950   0.3343   4.3380   0.4902   4.0520   0.4545 0.2857000 0.6685000 
1 1 1   24   10   -4 o   2.6640   0.4431   2.3040   0.7089   3.0240   0.5318 -0.7203000 0.8862000 
1 1 1   24   10   -1 o   7.9970   0.2440   7.5720   0.4032   8.4210   0.2749 -0.8487000 0.4880000 
1 1 1   24   10    2 o   12.180   0.2307   12.140   0.2625   12.220   0.3795 -0.8186000E-01 0.4614000 
1 1 1   24   10    5 o   6.5790   0.2069   6.6710   0.2764   6.4860   0.3078 0.1848000 0.4137000 
1 1 1   24   10    8 o   7.9160   0.2611   8.0210   0.2852   7.8100   0.4375 0.2106000 0.5223000 
1 1 1   24   10   11 o   4.9010   0.3407   5.0160   0.4595   4.7860   0.5032 0.2305000 0.6815000 
1 1 1   24   10   14 o   6.7210   0.3419   6.4370   0.3803   7.0060   0.5682 -0.5692000 0.6837000 
1 1 1   24   10   17 o   2.0080   0.5945   2.0020   0.8004   2.0140   0.8793 -0.1134000E-01 1.189000 
1 1 1   24   11  -17 o   1.6960   0.5288   1.7670   0.7608   1.6240   0.7348 0.1422000 1.058000 
1 1 1   24   11  -14 o   2.2030   0.5678   1.8020   0.7870   2.6050   0.8187 -0.8028000 1.136000 
1 1 1   24   11  -11 o   9.0790   0.4190  ?   ?    9.0790   0.4190      ?      ? 
1 1 1   24   11   -8 o   4.6930   0.3747   5.1270   0.4910   4.2600   0.5661 0.8673000 0.7494000 
1 1 1   24   11   -5 o   4.6350   0.3342   5.3450   0.4136   3.9260   0.5251 1.419000 0.6684000 
1 1 1   24   11   -2 o   16.810   0.2214   16.720   0.3127   16.900   0.3135 -0.1827000 0.4428000 
1 1 1   24   11    1 o   14.330   0.2431   14.300   0.3893   14.350   0.2912 -0.5747000E-01 0.4861000 
1 1 1   24   11    4 o   4.5320   0.4178   4.5220   0.5670   4.5410   0.6138 -0.1894000E-01 0.8356000 
1 1 1   24   11    7 o   5.7710   0.2527   6.1110   0.3195   5.4310   0.3914 0.6797000 0.5053000 
1 1 1   24   11   10 o   7.1720   0.2886   7.8600   0.4202   6.4840   0.3957 1.376000 0.5771000 
1 1 1   24   11   13 o   3.7780   0.4555   3.7300   0.5726   3.8250   0.7084 -0.9515000E-01 0.9109000 
1 1 1   24   11   16 o   2.5500   0.5911   2.8230   0.8294   2.2760   0.8424 0.5469000 1.182000 
1 1 1   24   12  -15 o   3.6390   0.6007   3.0480   0.9990   4.2310   0.6675 -1.182000 1.201000 
1 1 1   24   12  -12 o   8.2070   0.3616  ?   ?    8.2070   0.3616      ?      ? 
1 1 1   24   12   -9 o   10.910   0.2527   10.320   0.3956   11.500   0.3146 -1.176000 0.5054000 
1 1 1   24   12   -6 o   3.8940   0.3852   4.2180   0.5283   3.5690   0.5607 0.6494000 0.7704000 
1 1 1   24   12   -3 o   9.1040   0.2943   9.1040   0.2943  ?   ?       ?      ? 
1 1 1   24   12    0 o   6.2280   0.2884   6.1140   0.4821   6.3420   0.3167 -0.2277000 0.5768000 
1 1 1   24   12    3 o   5.8110   0.2351   6.2450   0.3095   5.3760   0.3540 0.8687000 0.4703000 
1 1 1   24   12    6 o   4.2870   0.3125   4.6250   0.3786   3.9480   0.4974 0.6772000 0.6251000 
1 1 1   24   12    9 o   7.8670   0.2769   8.1340   0.3400   7.5990   0.4370 0.5352000 0.5537000 
1 1 1   24   12   12 o   2.5850   0.5381   2.6930   0.7151   2.4780   0.8042 0.2154000 1.076000 
1 1 1   24   12   15 f   2.2990   0.4906   3.3000   0.7544   1.2980   0.6274 2.002000 0.9812000 
1 1 1   24   13  -16 o   1.3760   0.4784   1.3680   0.6844   1.3850   0.6687 -0.1699000E-01 0.9569000 
1 1 1   24   13  -13 o   2.9580   0.5653   2.7540   0.8765   3.1620   0.7142 -0.4077000 1.131000 
1 1 1   24   13  -10 o   8.0420   0.3291   7.8620   0.4289   8.2230   0.4993 -0.3613000 0.6583000 
1 1 1   24   13   -7 o   3.1880   0.6988   3.3810   1.0510   2.9940   0.9209 0.3863000 1.398000 
1 1 1   24   13   -4 o   6.0050   0.3315   5.8080   0.5566   6.2010   0.3602 -0.3932000 0.6630000 
1 1 1   24   13   -1 o   3.9740   0.3086   3.8880   0.4281   4.0610   0.4446 -0.1738000 0.6172000 
1 1 1   24   13    2 o   3.1010   0.4444   2.7780   0.7209   3.4240   0.5197 -0.6459000 0.8887000 
1 1 1   24   13    5 o   2.4940   0.4893   2.8610   0.6494   2.1270   0.7320 0.7339000 0.9786000 
1 1 1   24   13    8 o   6.6410   0.2828   6.8110   0.3675   6.4700   0.4299 0.3402000 0.5656000 
1 1 1   24   13   11 o   1.5600   0.5128   1.8860   0.8340   1.2350   0.5969 0.6504000 1.026000 
1 1 1   24   13   14 o   1.8760   0.5464   2.0220   0.7921   1.7300   0.7529 0.2914000 1.093000 
1 1 1   24   14  -14 f   2.1280   0.6099   2.3240   0.9068   1.9320   0.8158 0.3919000 1.220000 
1 1 1   24   14  -11 o   4.5750   0.5117   3.8900   0.9033   5.2590   0.4811 -1.369000 1.023000 
1 1 1   24   14   -8 o   6.8030   0.3129   7.1200   0.4081   6.4860   0.4745 0.6342000 0.6259000 
1 1 1   24   14   -5 o   6.6070   0.2781   6.3720   0.4246   6.8410   0.3593 -0.4686000 0.5562000 
1 1 1   24   14   -2 o   9.8660   0.2478   9.9580   0.2823   9.7740   0.4073 0.1840000 0.4956000 
1 1 1   24   14    1 f   9.4170   0.2003   9.3940   0.2721   9.4400   0.2940 -0.4617000E-01 0.4006000 
1 1 1   24   14    4 o   2.2210   0.4798   2.5970   0.6522   1.8440   0.7038 0.7528000 0.9595000 
1 1 1   24   14    7 o   2.4880   0.5393   2.0270   0.7361   2.9500   0.7883 -0.9231000 1.079000 
1 1 1   24   14   10 o   3.5240   0.5780   3.9320   0.6229   3.1160   0.9737 0.8167000 1.156000 
1 1 1   24   14   13 o   3.2100   0.5237   3.2240   0.7325   3.1950   0.7487 0.2910000E-01 1.047000 
1 1 1   24   15  -12 o   1.7500   0.5569   2.0220   0.8639   1.4780   0.7030 0.5446000 1.114000 
1 1 1   24   15   -9 o   6.2310   0.3153   6.7290   0.4349   5.7340   0.4567 0.9953000 0.6306000 
1 1 1   24   15   -6 o   5.4840   0.4868   5.7110   0.4132   5.2570   0.8815 0.4545000 0.9735000 
1 1 1   24   15   -3 o   4.7510   0.3256   4.8840   0.4361   4.6190   0.4835 0.2649000 0.6511000 
1 1 1   24   15    0 o   2.4460   0.5096   2.0920   0.7086   2.8000   0.7325 -0.7080000 1.019000 
1 1 1   24   15    3 o   5.9630   0.2564   6.1490   0.3414   5.7780   0.3826 0.3714000 0.5128000 
1 1 1   24   15    6 o   2.0060   0.5178   1.8650   0.7021   2.1460   0.7614 -0.2810000 1.036000 
1 1 1   24   15    9 o   4.3740   0.6598   4.8470   0.4493   3.9010   1.2410 0.9462000 1.320000 
1 1 1   24   15   12 o   1.3380   0.4459   1.2940   0.6125   1.3820   0.6481 -0.8800000E-01 0.8917000 
1 1 1   24   16  -13 o   1.7060   0.5608   1.5480   0.7027   1.8640   0.8743 -0.3166000 1.122000 
1 1 1   24   16  -10 o   3.2820   0.5824   3.7010   0.8615   2.8620   0.7840 0.8390000 1.165000 
1 1 1   24   16   -7 o   4.8620   0.3665   5.1140   0.4930   4.6100   0.5425 0.5044000 0.7330000 
1 1 1   24   16   -4 o   7.3730   0.2570   7.4520   0.3379   7.2940   0.3874 0.1578000 0.5141000 
1 1 1   24   16   -1 o   7.3530   0.2545   7.2340   0.3161   7.4730   0.3989 -0.2388000 0.5090000 
1 1 1   24   16    2 o   2.5570   0.5148   2.2720   0.6957   2.8430   0.7589 -0.5714000 1.030000 
1 1 1   24   16    5 o   10.580   0.2114   10.500   0.2899   10.660   0.3078 -0.1616000 0.4229000 
1 1 1   24   16    8 o   2.9610   0.5032   3.4360   0.6368   2.4860   0.7793 0.9499000 1.006000 
1 1 1   24   16   11 o   2.3230   0.5518   2.0680   0.7679   2.5780   0.7927 -0.5096000 1.104000 
1 1 1   24   17  -11 o   2.1200   0.5541   2.0540   0.7944   2.1850   0.7726 -0.1306000 1.108000 
1 1 1   24   17   -8 o   2.2930   0.5389   2.8840   0.7984   1.7030   0.7240 1.181000 1.078000 
1 1 1   24   17   -5 o   4.9220   0.3921   5.7030   0.4306   4.1410   0.6555 1.563000 0.7843000 
1 1 1   24   17   -2 o   6.6540   0.2860   6.6620   0.4191   6.6450   0.3894 0.1716000E-01 0.5720000 
1 1 1   24   17    1 o   5.1460   0.3502   5.1200   0.3938   5.1730   0.5793 -0.5323000E-01 0.7005000 
1 1 1   24   17    4 o   5.9420   0.2527   5.9550   0.3443   5.9290   0.3699 0.2546000E-01 0.5053000 
1 1 1   24   17    7 o   7.8150   0.2484   8.0190   0.3433   7.6110   0.3592 0.4077000 0.4969000 
1 1 1   24   17   10 o   1.6150   0.5092   1.5240   0.7125   1.7060   0.7278 -0.1815000 1.018000 
1 1 1   24   18   -9 o   5.8890   0.3056   5.8280   0.4377   5.9500   0.4265 -0.1220000 0.6112000 
1 1 1   24   18   -6 o   4.4760   0.3755   4.7770   0.4591   4.1750   0.5943 0.6019000 0.7510000 
1 1 1   24   18   -3 o   5.6790   0.3664   6.1090   0.3726   5.2500   0.6309 0.8586000 0.7327000 
1 1 1   24   18    0 o   2.6430   0.4840   2.7550   0.6110   2.5300   0.7507 0.2244000 0.9680000 
1 1 1   24   18    3 o   3.0120   0.4859   3.7470   0.5163   2.2770   0.8234 1.470000 0.9719000 
1 1 1   24   18    6 o   6.8370   0.5226   7.5350   0.3555   6.1380   0.9830 1.397000 1.045000 
1 1 1   24   18    9 o   6.8530   0.4983  ?   ?    6.8530   0.4983      ?      ? 
1 1 1   24   19  -10 o   1.1130   0.4018   1.0620   0.5462   1.1640   0.5895 -0.1018000 0.8036000 
1 1 1   24   19   -7 o   4.0320   0.3804   4.0560   0.5061   4.0080   0.5680 0.4878000E-01 0.7608000 
1 1 1   24   19   -4 o   7.7540   0.2445   7.7960   0.3265   7.7120   0.3641 0.8342000E-01 0.4891000 
1 1 1   24   19   -1 o   7.1980   0.2789   6.9200   0.3149   7.4760   0.4604 -0.5561000 0.5578000 
1 1 1   24   19    2 o   4.8170   0.2895   4.9930   0.3842   4.6410   0.4332 0.3515000 0.5790000 
1 1 1   24   19    5 o   7.1880   0.2954   7.6180   0.3255   6.7580   0.4931 0.8608000 0.5909000 
1 1 1   24   19    8 o   5.8080   0.3044   5.6070   0.4624   6.0100   0.3958 -0.4023000 0.6087000 
1 1 1   24   20   -8 o   1.5980   0.4740   1.7980   0.6929   1.3990   0.6470 0.3998000 0.9480000 
1 1 1   24   20   -5 o   1.6520   0.4822   1.5400   0.6403   1.7650   0.7213 -0.2242000 0.9645000 
1 1 1   24   20   -2 o   2.1340   0.5411   1.8280   0.7601   2.4400   0.7702 -0.6116000 1.082000 
1 1 1   24   20    1 o   2.1400   0.5156   2.3070   0.6864   1.9730   0.7696 0.3337000 1.031000 
1 1 1   24   20    4 o   2.5590   0.4867   2.9530   0.6606   2.1650   0.7148 0.7884000 0.9733000 
1 1 1   24   20    7 o   2.0720   0.5356   2.3510   0.8146   1.7920   0.6956 0.5590000 1.071000 
1 1 1   24   21   -6 f   1.4900   0.4550   1.6040   0.6597   1.3750   0.6269 0.2297000 0.9101000 
1 1 1   24   21   -3 o   3.0160   0.4370   3.9580   0.4479   2.0730   0.7504 1.885000 0.8739000 
1 1 1   24   21    0 o   2.2260   0.5005   1.6790   0.7211   2.7730   0.6944 -1.094000 1.001000 
1 1 1   24   21    3 o   2.6770   0.5257   2.9090   0.8066   2.4440   0.6745 0.4650000 1.051000 
1 1 1   24   21    6 o   1.1850   0.3936   1.0120   0.5039   1.3580   0.6048 -0.3463000 0.7872000 
1 1 1   24   22   -1 o   1.1140   0.3722   1.2000   0.5462   1.0280   0.5057 0.1712000 0.7444000 
1 1 1   24   22    2 o   3.1690   0.4010   3.5600   0.5337   2.7780   0.5987 0.7824000 0.8020000 
1 1 1   25    1  -21 o   1.3140   0.4572   1.0630   0.5325   1.5640   0.7433 -0.5008000 0.9144000 
1 1 1   25    1  -18 f   1.7190   0.5408   1.6470   0.7295   1.7910   0.7985 -0.1436000 1.082000 
1 1 1   25    1  -15 o   7.9900   0.2813   7.6010   0.3140   8.3790   0.4669 -0.7780000 0.5627000 
1 1 1   25    1  -12 f   15.200   0.3004   15.200   0.3004  ?   ?       ?      ? 
1 1 1   25    1   -9 o   2.1930   0.6048   2.1930   0.6048  ?   ?       ?      ? 
1 1 1   25    1   -6 f   18.530   0.2479   18.300   0.2686   18.750   0.4169 -0.4425000 0.4959000 
1 1 1   25    1   -3 o   4.8400   0.2371   5.0190   0.1803   4.6600   0.4387 0.3585000 0.4743000 
1 1 1   25    1    0 o   17.650   0.2795   17.860   0.3985   17.450   0.3920 0.4087000 0.5590000 
1 1 1   25    1    3 o   13.020   0.2449   13.000   0.3456   13.050   0.3470 -0.5031000E-01 0.4898000 
1 1 1   25    1    6 o   17.040   0.2315   16.660   0.3876   17.410   0.2533 -0.7483000 0.4630000 
1 1 1   25    1    9 o   13.760   0.2358   13.400   0.3714   14.120   0.2906 -0.7113000 0.4716000 
1 1 1   25    1   12 o   5.8500   0.3253   5.5400   0.5982   6.1610   0.2560 -0.6217000 0.6507000 
1 1 1   25    1   15 o   1.7570   0.5279   1.9080   0.8305   1.6070   0.6520 0.3009000 1.056000 
1 1 1   25    1   18 o   3.9620   0.6629   3.0890   1.2360   4.8340   0.4787 -1.745000 1.326000 
1 1 1   25    1   21 o   1.9400   0.5594   1.3970   0.7117   2.4820   0.8631 -1.085000 1.119000 
1 1 1   25    2  -19 o   1.7970   0.5194   2.3350   0.8309   1.2590   0.6234 1.076000 1.039000 
1 1 1   25    2  -16 o   3.2220   0.6080   2.9570   0.8463   3.4870   0.8731 -0.5307000 1.216000 
1 1 1   25    2  -13 o   3.5010   0.4912   4.7160   0.3820   2.2870   0.9052 2.429000 0.9825000 
1 1 1   25    2  -10 o   9.7830   0.3267   9.8600   0.4064   9.7070   0.5117 0.1533000 0.6534000 
1 1 1   25    2   -7 o   7.5090   0.2534   7.5090   0.2534  ?   ?       ?      ? 
1 1 1   25    2   -4 o   8.5960   0.2028   8.7140   0.1908   8.4780   0.3580 0.2364000 0.4057000 
1 1 1   25    2   -1 f   8.1270   0.2446   8.1400   0.3441   8.1130   0.3478 0.2785000E-01 0.4892000 
1 1 1   25    2    2 o   5.4390   0.2953   5.2960   0.4187   5.5810   0.4165 -0.2851000 0.5906000 
1 1 1   25    2    5 o   9.8070   0.1933   9.8300   0.3428   9.7840   0.1786 0.4590000E-01 0.3865000 
1 1 1   25    2    8 o   1.4410   0.4395   1.7500   0.7273   1.1330   0.4935 0.6171000 0.8789000 
1 1 1   25    2   11 o   3.0690   0.5195   3.3450   0.9138   2.7930   0.4947 0.5516000 1.039000 
1 1 1   25    2   14 o   3.6480   0.5704   3.6340   1.0140   3.6630   0.5227 -0.2937000E-01 1.141000 
1 1 1   25    2   17 o   8.7120   0.6557   8.7120   0.6557  ?   ?       ?      ? 
1 1 1   25    2   20 o   1.7810   0.5344   1.4810   0.7155   2.0820   0.7940 -0.6005000 1.069000 
1 1 1   25    3  -20 o   1.1680   0.4121   1.0340   0.5190   1.3020   0.6402 -0.2681000 0.8242000 
1 1 1   25    3  -17 o   2.3990   0.6696   2.2970   0.7962   2.5010   1.0770 -0.2039000 1.339000 
1 1 1   25    3  -14 o   4.2330   0.4954   5.0670   0.3961   3.3990   0.9082 1.668000 0.9908000 
1 1 1   25    3  -11 o   9.4240   0.2710   9.6770   0.3436   9.1700   0.4191 0.5068000 0.5419000 
1 1 1   25    3   -8 o   6.3710   0.2620   6.2570   0.3315   6.4840   0.4057 -0.2269000 0.5239000 
1 1 1   25    3   -5 o   10.980   0.1827   11.220   0.2602   10.730   0.2567 0.4873000 0.3655000 
1 1 1   25    3   -2 o   7.1360   0.2029   7.2840   0.1668   6.9870   0.3700 0.2964000 0.4059000 
1 1 1   25    3    1 o   17.530   0.2832   17.610   0.4000   17.450   0.4010 0.1584000 0.5664000 
1 1 1   25    3    4 f   13.030   0.2197   12.930   0.3559   13.130   0.2578 -0.2049000 0.4394000 
1 1 1   25    3    7 o   6.2930   0.2750   5.9550   0.4464   6.6300   0.3213 -0.6749000 0.5500000 
1 1 1   25    3   10 o   13.850   0.3178   14.030   0.5871   13.680   0.2431 0.3526000 0.6355000 
1 1 1   25    3   13 o   4.8420   0.4133   5.1030   0.6270   4.5820   0.5387 0.5218000 0.8266000 
1 1 1   25    3   16 o   4.4900   0.5079   4.2800   0.8407   4.6990   0.5701 -0.4190000 1.016000 
1 1 1   25    3   19 o   1.7140   0.5457   1.5770   0.7508   1.8510   0.7922 -0.2743000 1.091000 
1 1 1   25    4  -18 o   3.2750   0.5835   3.3740   0.7047   3.1770   0.9301 0.1973000 1.167000 
1 1 1   25    4  -15 o   2.1750   0.5752   1.5320   0.6836   2.8190   0.9253 -1.286000 1.150000 
1 1 1   25    4  -12 o   3.4810   0.5867   2.8580   0.9665   4.1040   0.6653 -1.247000 1.173000 
1 1 1   25    4   -9 o   15.980   0.2245   16.450   0.3261   15.510   0.3086 0.9388000 0.4490000 
1 1 1   25    4   -6 o   15.140   0.2305   14.860   0.2988   15.410   0.3510 -0.5495000 0.4610000 
1 1 1   25    4   -3 o   9.7150   0.1830   9.4250   0.2784  10.0000   0.2374 -0.5794000 0.3659000 
1 1 1   25    4    0 o   12.280   0.2240   12.220   0.3550   12.350   0.2733 -0.1262000 0.4480000 
1 1 1   25    4    3 o   5.4340   0.2889   5.5530   0.5311   5.3150   0.2276 0.2375000 0.5778000 
1 1 1   25    4    6 f   13.400   0.2805   13.040   0.4891   13.760   0.2746 -0.7254000 0.5609000 
1 1 1   25    4    9 o   3.6530   0.4404   5.1900   0.5775   2.1150   0.6650 3.075000 0.8808000 
1 1 1   25    4   12 o   1.8690   0.5498   2.1780   0.8865   1.5590   0.6504 0.6184000 1.100000 
1 1 1   25    4   15 o   2.9640   0.5724   2.2430   0.9768   3.6850   0.5969 -1.442000 1.145000 
1 1 1   25    4   18 o   3.9540   0.5620   3.5540   0.9363   4.3550   0.6217 -0.8009000 1.124000 
1 1 1   25    5  -19 o   1.5960   0.5189   1.7690   0.7771   1.4240   0.6878 0.3454000 1.038000 
1 1 1   25    5  -16 o   2.7360   0.6803   2.9050   0.8629   2.5680   1.0520 0.3371000 1.361000 
1 1 1   25    5  -13 o   6.4030   0.3181   6.4930   0.4280   6.3130   0.4707 0.1801000 0.6362000 
1 1 1   25    5  -10 o   2.2980   0.5820   2.5350   0.7316   2.0610   0.9054 0.4742000 1.164000 
1 1 1   25    5   -7 o   3.0710   0.5531   2.6690   0.8380   3.4740   0.7222 -0.8046000 1.106000 
1 1 1   25    5   -4 o   10.690   0.2913   10.560   0.2622   10.820   0.5203 -0.2614000 0.5826000 
1 1 1   25    5   -1 o   6.1510   0.1691   6.0370   0.2486   6.2650   0.2293 -0.2285000 0.3382000 
1 1 1   25    5    2 o   6.6300   0.1536   6.7110   0.1926   6.5490   0.2392 0.1626000 0.3072000 
1 1 1   25    5    5 o   8.3910   0.1642   8.2310   0.2185   8.5520   0.2452 -0.3214000 0.3284000 
1 1 1   25    5    8 o   14.760   0.2063   14.840   0.2836   14.680   0.2997 0.1584000 0.4126000 
1 1 1   25    5   11 o   6.8440   0.3204   7.1400   0.5349   6.5490   0.3528 0.5918000 0.6408000 
1 1 1   25    5   14 o   3.1180   0.9490  ?   ?    3.1180   0.9490      ?      ? 
1 1 1   25    5   17 o   2.7740   0.7681   3.0050   1.0110   2.5420   1.1560 0.4627000 1.536000 
1 1 1   25    6  -17 o   1.7340   0.5382   1.8940   0.7956   1.5730   0.7249 0.3215000 1.076000 
1 1 1   25    6  -14 o   4.6900   0.4547   4.4150   0.6829   4.9650   0.6005 -0.5499000 0.9094000 
1 1 1   25    6  -11 o   5.4730   0.3405   5.4940   0.5292   5.4520   0.4286 0.4188000E-01 0.6810000 
1 1 1   25    6   -8 o   7.1510   0.3858   7.1510   0.3858  ?   ?       ?      ? 
1 1 1   25    6   -5 o   7.2730   0.2827  ?   ?    7.2730   0.2827      ?      ? 
1 1 1   25    6   -2 o   12.150   0.1830   11.980   0.2594   12.320   0.2581 -0.3378000 0.3659000 
1 1 1   25    6    1 o   4.0160   0.2089   4.0220   0.2746   4.0100   0.3148 0.1183000E-01 0.4178000 
1 1 1   25    6    4 o   9.4840   0.1671   9.2290   0.2242   9.7400   0.2479 -0.5107000 0.3343000 
1 1 1   25    6    7 o   16.380   0.2543   16.200   0.4013   16.550   0.3123 -0.3521000 0.5085000 
1 1 1   25    6   10 o   3.2210   0.4281   3.2980   0.5232   3.1430   0.6778 0.1557000 0.8562000 
1 1 1   25    6   13 f   5.4340   0.3992   5.3370   0.6640   5.5300   0.4435 -0.1930000 0.7985000 
1 1 1   25    6   16 o   5.6740   0.4122   5.5610   0.6736   5.7880   0.4752 -0.2264000 0.8244000 
1 1 1   25    6   19 o   1.5740   0.5210   1.4050   0.6930   1.7440   0.7781 -0.3396000 1.042000 
1 1 1   25    7  -18 o   1.5450   0.5010   1.2130   0.5971   1.8760   0.8047 -0.6626000 1.002000 
1 1 1   25    7  -15 o   1.9000   0.5708   1.7400   0.7686   2.0600   0.8440 -0.3199000 1.142000 
1 1 1   25    7  -12 o   3.1340   0.5771   3.5100   0.7560   2.7580   0.8721 0.7518000 1.154000 
1 1 1   25    7   -9 o   5.3130   0.4623  ?   ?    5.3130   0.4623      ?      ? 
1 1 1   25    7   -6 o   8.8610   0.2887   8.6850   0.4133   9.0380   0.4031 -0.3531000 0.5774000 
1 1 1   25    7   -3 o   9.6720   0.2227   9.4040   0.2613   9.9390   0.3607 -0.5347000 0.4454000 
1 1 1   25    7    0 o   16.170   0.2076   16.240   0.2943   16.100   0.2928 0.1424000 0.4151000 
1 1 1   25    7    3 o   12.800   0.1841   12.870   0.2534   12.720   0.2672 0.1492000 0.3683000 
1 1 1   25    7    6 o   11.830   0.2334   12.110   0.2601   11.550   0.3877 0.5516000 0.4668000 
1 1 1   25    7    9 o   3.7420   0.4548   3.6890   0.4693   3.7960   0.7793 -0.1067000 0.9097000 
1 1 1   25    7   12 o   6.0860   0.3660   5.8440   0.4051   6.3290   0.6097 -0.4847000 0.7320000 
1 1 1   25    7   15 o   4.1420   0.5290   3.9810   0.8904   4.3030   0.5716 -0.3218000 1.058000 
1 1 1   25    7   18 o   1.3850   0.4738   1.4790   0.7120   1.2910   0.6255 0.1874000 0.9477000 
1 1 1   25    8  -16 o   1.9200   0.6039   2.1010   0.9044   1.7390   0.8006 0.3618000 1.208000 
1 1 1   25    8  -13 o   4.6920   0.4580   4.7750   0.7286   4.6090   0.5553 0.1656000 0.9161000 
1 1 1   25    8  -10 o   9.3680   0.2902   9.2980   0.4450   9.4370   0.3726 -0.1393000 0.5804000 
1 1 1   25    8   -7 o   8.9760   0.2499   9.3890   0.4131   8.5620   0.2813 0.8269000 0.4998000 
1 1 1   25    8   -4 o   12.000   0.2134   12.110   0.2858   11.890   0.3170 0.2226000 0.4268000 
1 1 1   25    8   -1 o   6.2550   0.1904   6.2330   0.2696   6.2760   0.2690 -0.4268000E-01 0.3809000 
1 1 1   25    8    2 o   11.060   0.1800   11.130   0.2499   10.980   0.2590 0.1534000 0.3600000 
1 1 1   25    8    5 o   11.500   0.2267   11.610   0.2523   11.390   0.3767 0.2251000 0.4534000 
1 1 1   25    8    8 o   5.5270   0.5348   5.9530   0.3131   5.1010   1.0230 0.8521000 1.070000 
1 1 1   25    8   11 o   5.1200   0.3191   5.1520   0.4041   5.0890   0.4940 0.6309000E-01 0.6382000 
1 1 1   25    8   14 o   2.5070   0.5656   2.2010   0.7738   2.8130   0.8250 -0.6119000 1.131000 
1 1 1   25    8   17 f   2.0090   0.6117   2.0080   0.8812   2.0090   0.8486 -0.1431000E-02 1.223000 
1 1 1   25    9  -17 o   1.6490   0.5247   1.4060   0.6824   1.8920   0.7973 -0.4860000 1.049000 
1 1 1   25    9  -14 o   5.6420   0.3736   5.9960   0.5260   5.2870   0.5308 0.7094000 0.7473000 
1 1 1   25    9  -11 o   5.2590   0.3987   4.8390   0.6549   5.6790   0.4549 -0.8395000 0.7973000 
1 1 1   25    9   -8 o   4.5590   0.3810   5.0880   0.4951   4.0290   0.5793 1.059000 0.7620000 
1 1 1   25    9   -5 o   12.680   0.2049   12.580   0.2926   12.790   0.2870 -0.2136000 0.4099000 
1 1 1   25    9   -2 o   7.4620   0.1915   7.5690   0.2704   7.3550   0.2713 0.2137000 0.3830000 
1 1 1   25    9    1 o   22.250   0.2618   22.640   0.3742   21.850   0.3663 0.7920000 0.5237000 
1 1 1   25    9    4 o   7.8230   0.2533   7.7610   0.2514   7.8860   0.4398 -0.1241000 0.5066000 
1 1 1   25    9    7 o   7.7280   0.2096   7.8280   0.2807   7.6280   0.3114 0.2002000 0.4192000 
1 1 1   25    9   10 o   12.140   0.2149   12.290   0.3003   11.990   0.3075 0.2987000 0.4297000 
1 1 1   25    9   13 o   2.7460   0.5627   2.9130   0.7218   2.5790   0.8635 0.3341000 1.125000 
1 1 1   25    9   16 o   4.5620   0.4460   5.1980   0.5335   3.9270   0.7149 1.270000 0.8920000 
1 1 1   25   10  -15 o   1.5120   0.4905   1.9020   0.7994   1.1230   0.5685 0.7788000 0.9809000 
1 1 1   25   10  -12 o   4.7830   0.4284   4.2540   0.6486   5.3110   0.5598 -1.057000 0.8568000 
1 1 1   25   10   -9 o   7.8190   0.2605   7.5030   0.3959   8.1340   0.3388 -0.6310000 0.5210000 
1 1 1   25   10   -6 o   15.750   0.2236   15.710   0.3207   15.790   0.3116 -0.7839000E-01 0.4471000 
1 1 1   25   10   -3 o   12.570   0.2378   12.270   0.2827   12.870   0.3825 -0.5978000 0.4756000 
1 1 1   25   10    0 o   19.790   0.3150   19.940   0.4456   19.640   0.4454 0.2928000 0.6300000 
1 1 1   25   10    3 o   9.7140   0.2350   10.040   0.2596   9.3880   0.3918 0.6530000 0.4700000 
1 1 1   25   10    6 o   10.460   0.1958   10.700   0.2626   10.230   0.2904 0.4734000 0.3915000 
1 1 1   25   10    9 o   13.160   0.2356   13.070   0.3547   13.250   0.3102 -0.1815000 0.4712000 
1 1 1   25   10   12 o   2.3700   0.6272   2.3960   0.9357   2.3450   0.8355 0.5115000E-01 1.254000 
1 1 1   25   10   15 f   5.8720   0.3626   6.8810   0.3960   4.8640   0.6075 2.017000 0.7252000 
1 1 1   25   11  -16 o   2.2390   0.5883   2.5710   0.8453   1.9070   0.8185 0.6641000 1.177000 
1 1 1   25   11  -13 o   3.9400   0.4885   4.1290   0.7110   3.7500   0.6700 0.3789000 0.9770000 
1 1 1   25   11  -10 o   7.5780   0.4414   7.1150   0.4488   8.0400   0.7603 -0.9241000 0.8829000 
1 1 1   25   11   -7 o   15.720   0.2998   15.850   0.4288   15.590   0.4191 0.2513000 0.5996000 
1 1 1   25   11   -4 o   8.8920   0.2594   8.8030   0.4290   8.9810   0.2918 -0.1780000 0.5189000 
1 1 1   25   11   -1 o   7.0210   0.2085   6.7860   0.2912   7.2560   0.2984 -0.4703000 0.4169000 
1 1 1   25   11    2 o   6.4780   0.2792   6.2030   0.4643   6.7530   0.3101 -0.5495000 0.5583000 
1 1 1   25   11    5 o   2.8640   0.4188   3.1390   0.5181   2.5890   0.6581 0.5494000 0.8376000 
1 1 1   25   11    8 o   7.6500   0.2562   7.9050   0.3019   7.3950   0.4141 0.5101000 0.5125000 
1 1 1   25   11   11 o   3.8620   0.4943   3.8490   0.5142   3.8750   0.8444 -0.2635000E-01 0.9886000 
1 1 1   25   11   14 o   4.5920   0.4141   4.9000   0.4955   4.2850   0.6636 0.6153000 0.8282000 
1 1 1   25   12  -14 o   2.4050   0.6133   2.1670   0.9041   2.6440   0.8291 -0.4768000 1.227000 
1 1 1   25   12  -11 o   2.0000   0.6001   1.9620   0.8812   2.0370   0.8150 -0.7502000E-01 1.200000 
1 1 1   25   12   -8 o   15.410   0.2970   14.970   0.4042   15.850   0.4351 -0.8860000 0.5939000 
1 1 1   25   12   -5 f   4.7360   0.3227   5.0700   0.4459   4.4020   0.4667 0.6680000 0.6454000 
1 1 1   25   12   -2 o   4.5840   0.2918   4.1760   0.4124   4.9910   0.4128 -0.8152000 0.5835000 
1 1 1   25   12    1 o   5.1150   0.3449   5.6720   0.3120   4.5570   0.6153 1.115000 0.6898000 
1 1 1   25   12    4 o   8.1070   0.2046   8.3780   0.2788   7.8360   0.2996 0.5424000 0.4093000 
1 1 1   25   12    7 o   6.4010   0.2586   6.9650   0.3176   5.8370   0.4081 1.127000 0.5171000 
1 1 1   25   12   10 f   2.8650   0.4938   3.6040   0.5649   2.1250   0.8101 1.479000 0.9876000 
1 1 1   25   12   13 o   3.0240   0.5473   3.0110   0.7224   3.0360   0.8222 -0.2540000E-01 1.095000 
1 1 1   25   13  -15 o   1.3590   0.4575   1.3060   0.6294   1.4130   0.6641 -0.1074000 0.9150000 
1 1 1   25   13  -12 o   1.7060   0.5202   1.5700   0.7239   1.8430   0.7472 -0.2724000 1.040000 
1 1 1   25   13   -9 o   6.6670   0.2900   6.6780   0.4362   6.6570   0.3823 0.2101000E-01 0.5800000 
1 1 1   25   13   -6 f   5.5690   0.3280   5.7710   0.4864   5.3670   0.4400 0.4034000 0.6559000 
1 1 1   25   13   -3 o   6.5800   0.2346   6.5370   0.3307   6.6230   0.3327 -0.8690000E-01 0.4691000 
1 1 1   25   13    0 o   3.7160   0.4439   3.5450   0.4649   3.8860   0.7564 -0.3406000 0.8879000 
1 1 1   25   13    3 o   9.9390   0.2013   9.9650   0.2749   9.9120   0.2941 0.5306000E-01 0.4026000 
1 1 1   25   13    6 o   3.8310   0.3840   4.0120   0.4933   3.6500   0.5887 0.3620000 0.7680000 
1 1 1   25   13    9 o   4.4610   0.3903   5.0220   0.4799   3.9000   0.6157 1.122000 0.7807000 
1 1 1   25   13   12 o   3.8450   0.4509   3.7340   0.6195   3.9550   0.6554 -0.2209000 0.9018000 
1 1 1   25   13   15 o   1.0690   0.3779   1.0510   0.5265   1.0870   0.5423 -0.3596000E-01 0.7559000 
1 1 1   25   14  -13 o   1.8100   0.5142   1.4100   0.6673   2.2090   0.7825 -0.7990000 1.028000 
1 1 1   25   14  -10 o   1.7160   0.5219   1.8930   0.7828   1.5390   0.6903 0.3536000 1.044000 
1 1 1   25   14   -7 o   11.380   0.2686   11.310   0.3306   11.460   0.4236 -0.1486000 0.5373000 
1 1 1   25   14   -4 o   6.2070   0.2942   6.4700   0.4034   5.9430   0.4283 0.5269000 0.5884000 
1 1 1   25   14   -1 o   1.5720   0.4592   1.3080   0.5893   1.8350   0.7045 -0.5270000 0.9184000 
1 1 1   25   14    2 o   4.3260   0.3391   4.5730   0.4283   4.0780   0.5260 0.4955000 0.6783000 
1 1 1   25   14    5 o   4.5020   0.3621   4.8990   0.4153   4.1050   0.5932 0.7937000 0.7241000 
1 1 1   25   14    8 o   7.0020   0.2958   7.4160   0.3380   6.5890   0.4854 0.8267000 0.5915000 
1 1 1   25   14   11 o   2.9880   0.6014   2.7620   0.9545   3.2140   0.7320 -0.4521000 1.203000 
1 1 1   25   14   14 o   1.3380   0.4459   1.2570   0.6062   1.4190   0.6541 -0.1615000 0.8918000 
1 1 1   25   15  -11 o   2.0400   0.5520   2.4660   0.8276   1.6150   0.7307 0.8513000 1.104000 
1 1 1   25   15   -8 f   3.1210   0.5311   3.6960   0.6787   2.5460   0.8172 1.150000 1.062000 
1 1 1   25   15   -5 o   2.2370   0.4846   2.9660   0.6992   1.5090   0.6711 1.457000 0.9692000 
1 1 1   25   15   -2 o   4.0660   0.4822   4.0660   0.4822  ?   ?       ?      ? 
1 1 1   25   15    1 o   2.7810   0.4844   2.8740   0.5923   2.6890   0.7667 0.1856000 0.9688000 
1 1 1   25   15    4 o   5.5170   0.2700   5.5870   0.3628   5.4460   0.4001 0.1416000 0.5400000 
1 1 1   25   15    7 o   3.4610   0.4532   4.1490   0.5004   2.7730   0.7557 1.376000 0.9064000 
1 1 1   25   15   10 o   1.8990   0.5358   1.5680   0.7363   2.2300   0.7785 -0.6619000 1.072000 
1 1 1   25   15   13 o   1.3830   0.4595   1.3940   0.6562   1.3720   0.6435 0.2211000E-01 0.9190000 
1 1 1   25   16  -12 o   1.9410   0.5378   1.6410   0.7501   2.2410   0.7709 -0.5999000 1.076000 
1 1 1   25   16   -9 f   1.3340   0.4462   1.4090   0.6520   1.2600   0.6094 0.1493000 0.8924000 
1 1 1   25   16   -6 o   6.5390   0.4818   6.4880   0.8812   6.5900   0.3900 -0.1014000 0.9637000 
1 1 1   25   16   -3 o   9.6940   0.2227   9.7120   0.3041   9.6770   0.3254 0.3578000E-01 0.4454000 
1 1 1   25   16    0 o   10.540   0.2136   10.340   0.2843   10.740   0.3188 -0.3978000 0.4271000 
1 1 1   25   16    3 o   6.4540   0.2547   6.5340   0.3393   6.3740   0.3798 0.1595000 0.5093000 
1 1 1   25   16    6 o   7.2640   0.2387   7.0400   0.3296   7.4870   0.3452 -0.4472000 0.4773000 
1 1 1   25   16    9 o   2.8470   0.6137   2.8260   0.8515   2.8680   0.8841 -0.4155000E-01 1.227000 
1 1 1   25   16   12 o   4.0860   0.4276   4.4200   0.6058   3.7520   0.6035 0.6673000 0.8552000 
1 1 1   25   17  -10 o   4.7590   0.3533   4.9730   0.4696   4.5440   0.5281 0.4287000 0.7067000 
1 1 1   25   17   -7 o   1.4800   0.4649   1.5970   0.6816   1.3620   0.6323 0.2350000 0.9297000 
1 1 1   25   17   -4 o   4.0990   0.4861   4.5300   0.4387   3.6670   0.8675 0.8627000 0.9721000 
1 1 1   25   17   -1 o   3.2820   0.5091   2.6820   0.6592   3.8810   0.7760 -1.198000 1.018000 
1 1 1   25   17    2 o   2.6730   0.5141   2.3040   0.7668   3.0410   0.6851 -0.7363000 1.028000 
1 1 1   25   17    5 o   5.6350   0.2959   5.6160   0.4399   5.6540   0.3960 -0.3793000E-01 0.5919000 
1 1 1   25   17    8 o   1.9080   0.5767   2.0160   0.7618   1.8000   0.8660 0.2163000 1.153000 
1 1 1   25   17   11 o   1.5050   0.4719   1.3340   0.6355   1.6760   0.6977 -0.3417000 0.9437000 
1 1 1   25   18   -8 o   4.6450   0.3483   4.5210   0.4924   4.7690   0.4929 -0.2480000 0.6967000 
1 1 1   25   18   -5 o   4.7080   0.3858   4.8250   0.6042   4.5910   0.4798 0.2339000 0.7715000 
1 1 1   25   18   -2 o   3.5520   0.4018   3.4540   0.5300   3.6500   0.6041 -0.1962000 0.8037000 
1 1 1   25   18    1 o   4.9410   0.2871   4.7250   0.3792   5.1570   0.4311 -0.4327000 0.5741000 
1 1 1   25   18    4 o   2.8380   0.4641   2.9710   0.6505   2.7040   0.6622 0.2663000 0.9282000 
1 1 1   25   18    7 o   5.9260   0.3423   6.2730   0.3893   5.5780   0.5632 0.6951000 0.6847000 
1 1 1   25   19   -6 o   2.7940   0.4914   3.0310   0.6258   2.5570   0.7579 0.4742000 0.9828000 
1 1 1   25   19   -3 f   3.3010   0.5092   2.9000   0.7935   3.7020   0.6384 -0.8022000 1.018000 
1 1 1   25   19    0 o   2.8600   0.4558   3.2110   0.5283   2.5090   0.7428 0.7021000 0.9115000 
1 1 1   25   19    3 o   4.6940   0.3003   5.1100   0.3786   4.2790   0.4662 0.8306000 0.6006000 
1 1 1   25   19    6 o   5.7500   0.3290   5.8760   0.4174   5.6240   0.5087 0.2514000 0.6581000 
1 1 1   25   20   -4 o   1.1860   0.3939   1.2020   0.5505   1.1700   0.5636 0.3238000E-01 0.7878000 
1 1 1   25   20   -1 o   3.6320   0.4691   3.2520   0.7676   4.0130   0.5395 -0.7605000 0.9382000 
1 1 1   25   20    2 o   1.2950   0.4230   1.1190   0.5254   1.4700   0.6631 -0.3508000 0.8460000 
1 1 1   25   20    5 o   1.9350   0.4926   1.5720   0.7125   2.2980   0.6803 -0.7260000 0.9851000 
1 1 1   25   21   -2 f   1.3770   0.4206   1.6140   0.6299   1.1400   0.5577 0.4736000 0.8413000 
1 1 1   25   21    1 o   2.8040   0.4845   2.3150   0.7912   3.2930   0.5594 -0.9788000 0.9690000 
1 1 1   26    1  -20 o   1.6460   0.5208   1.7510   0.7486   1.5400   0.7242 0.2108000 1.042000 
1 1 1   26    1  -17 o   1.7820   0.5556   1.6620   0.7315   1.9020   0.8365 -0.2404000 1.111000 
1 1 1   26    1  -14 o   5.5190   0.3501   5.5370   0.3652   5.5000   0.5974 0.3657000E-01 0.7001000 
1 1 1   26    1  -11 o   9.2700   0.2567   9.4360   0.3042   9.1030   0.4137 0.3325000 0.5135000 
1 1 1   26    1   -8 o   1.5320   0.5833   1.5320   0.5833  ?   ?       ?      ? 
1 1 1   26    1   -5 o   16.170   0.2951   16.170   0.2951  ?   ?       ?      ? 
1 1 1   26    1   -2 o   4.9850   0.2284   4.7200   0.1754   5.2500   0.4217 -0.5303000 0.4567000 
1 1 1   26    1    1 o   19.320   0.2989   19.280   0.4207   19.370   0.4247 -0.8393000E-01 0.5978000 
1 1 1   26    1    4 o   15.570   0.2180   15.250   0.3687   15.890   0.2327 -0.6369000 0.4360000 
1 1 1   26    1    7 o   14.980   0.2940   14.580   0.5124   15.380   0.2882 -0.8046000 0.5879000 
1 1 1   26    1   10 o   6.5260   0.2312  ?   ?    6.5260   0.2312      ?      ? 
1 1 1   26    1   13 o   5.3480   0.3623   5.4220   0.5983   5.2730   0.4089 0.1488000 0.7247000 
1 1 1   26    1   16 o   1.9180   0.5482   1.7380   0.8320   2.0990   0.7141 -0.3614000 1.096000 
1 1 1   26    1   19 o   2.4080   0.6166   1.7960   0.8125   3.0200   0.9278 -1.224000 1.233000 
1 1 1   26    2  -18 o   2.6340   0.6518   2.6840   0.7914   2.5840   1.0360 0.1007000 1.304000 
1 1 1   26    2  -15 o   4.1790   0.4847   3.1380   0.7349   5.2200   0.6322 -2.082000 0.9694000 
1 1 1   26    2  -12 o   8.8780   0.2638   8.9330   0.2696   8.8220   0.4535 0.1108000 0.5276000 
1 1 1   26    2   -9 o   7.1870   0.3214   7.3260   0.2473   7.0470   0.5933 0.2789000 0.6428000 
1 1 1   26    2   -6 o   9.3080   0.2218   9.3080   0.2218  ?   ?       ?      ? 
1 1 1   26    2   -3 o   6.8830   0.2110   6.7210   0.1850   7.0440   0.3792 -0.3228000 0.4220000 
1 1 1   26    2    0 o   6.9310   0.2679   6.8400   0.3858   7.0210   0.3719 -0.1807000 0.5358000 
1 1 1   26    2    3 o   5.7870   0.2975   5.7480   0.4158   5.8270   0.4255 -0.7964000E-01 0.5950000 
1 1 1   26    2    6 o   8.6920   0.2138   8.6990   0.3766   8.6850   0.2024 0.1368000E-01 0.4276000 
1 1 1   26    2    9 o   10.260   0.3290   10.260   0.6046   10.260   0.2596 0.2378000E-02 0.6580000 
1 1 1   26    2   12 o   4.9240   0.4006   5.0290   0.7211   4.8190   0.3490 0.2098000 0.8011000 
1 1 1   26    2   15 o   2.9080   0.5800   3.1750   0.9300   2.6410   0.6932 0.5348000 1.160000 
1 1 1   26    2   18 o   2.7340   0.7690  ?   ?    2.7340   0.7690      ?      ? 
1 1 1   26    3  -19 o   1.7890   0.5376   2.0000   0.7842   1.5790   0.7356 0.4218000 1.075000 
1 1 1   26    3  -16 o   4.4070   0.5737   4.0510   0.8781   4.7640   0.7386 -0.7127000 1.147000 
1 1 1   26    3  -13 o   2.3810   0.5930   2.1530   0.7156   2.6090   0.9459 -0.4552000 1.186000 
1 1 1   26    3  -10 o   6.4720   0.2903   5.7650   0.3338   7.1790   0.4751 -1.414000 0.5806000 
1 1 1   26    3   -7 o   10.100   0.2166   10.090   0.2239   10.110   0.3708 -0.2113000E-01 0.4332000 
1 1 1   26    3   -4 o   13.580   0.2272   13.000   0.2405   14.160   0.3855 -1.162000 0.4544000 
1 1 1   26    3   -1 o   15.580   0.2364   15.700   0.2797   15.460   0.3813 0.2448000 0.4728000 
1 1 1   26    3    2 o   14.080   0.3111   13.960   0.4961   14.210   0.3755 -0.2471000 0.6222000 
1 1 1   26    3    5 o   7.5070   0.2363   7.4020   0.3931   7.6120   0.2625 -0.2102000 0.4727000 
1 1 1   26    3    8 o   11.110   0.2252   10.730   0.3762   11.500   0.2476 -0.7728000 0.4504000 
1 1 1   26    3   11 f   9.8420   0.2632   10.260   0.4565   9.4240   0.2619 0.8362000 0.5263000 
1 1 1   26    3   14 o   5.8490   0.3592   6.1540   0.6073   5.5440   0.3837 0.6094000 0.7184000 
1 1 1   26    3   17 o   1.3240   0.6568  ?   ?    1.3240   0.6568      ?      ? 
1 1 1   26    4  -17 o   2.1590   0.5689   2.3880   0.7777   1.9300   0.8306 0.4578000 1.138000 
1 1 1   26    4  -14 o   9.5760   0.2754   9.9280   0.2938   9.2240   0.4658 0.7038000 0.5507000 
1 1 1   26    4  -11 o   1.6140   0.5057   1.5350   0.6872   1.6940   0.7421 -0.1590000 1.011000 
1 1 1   26    4   -8 o   3.6270   0.4485   3.3270   0.6719   3.9260   0.5943 -0.5981000 0.8971000 
1 1 1   26    4   -5 o   13.660   0.2408   14.020   0.3964   13.310   0.2735 0.7175000 0.4816000 
1 1 1   26    4   -2 o   8.6380   0.1786   8.4630   0.2429   8.8130   0.2620 -0.3498000 0.3573000 
1 1 1   26    4    1 o   16.800   0.2631   16.840   0.3992   16.750   0.3429 0.9426000E-01 0.5262000 
1 1 1   26    4    4 o   18.050   0.2609   17.890   0.4127   18.210   0.3195 -0.3245000 0.5219000 
1 1 1   26    4    7 o   2.2230   0.5641   2.1730   0.8367   2.2740   0.7569 -0.1010000 1.128000 
1 1 1   26    4   10 o   9.4420   0.3488   9.6480   0.6326   9.2360   0.2940 0.4126000 0.6976000 
1 1 1   26    4   13 o   8.1500   0.3402   7.7720   0.4821   8.5270   0.4802 -0.7549000 0.6804000 
1 1 1   26    4   16 o   2.2340   0.6080   2.8570   0.9734   1.6100   0.7290 1.247000 1.216000 
1 1 1   26    4   19 o   1.5910   0.5281   1.6670   0.7844   1.5150   0.7074 0.1527000 1.056000 
1 1 1   26    5  -18 o   2.5540   0.6850   2.3380   0.7955   2.7710   1.1150 -0.4329000 1.370000 
1 1 1   26    5  -15 o   3.8930   0.5792   4.1050   0.7300   3.6800   0.8994 0.4259000 1.158000 
1 1 1   26    5  -12 o   6.9190   0.3439   7.8460   0.3871   5.9920   0.5686 1.853000 0.6878000 
1 1 1   26    5   -9 o   10.450   0.2368   10.510   0.3070   10.400   0.3606 0.1106000 0.4736000 
1 1 1   26    5   -6 o   3.3650   0.4406   2.9350   0.7666   3.7940   0.4344 -0.8585000 0.8811000 
1 1 1   26    5   -3 o   6.8470   0.1856   6.5150   0.2790   7.1790   0.2449 -0.6646000 0.3712000 
1 1 1   26    5    0 o   16.940   0.2128   17.010   0.2988   16.860   0.3030 0.1485000 0.4256000 
1 1 1   26    5    3 o   10.090   0.1735   10.170   0.2238   10.020   0.2652 0.1501000 0.3470000 
1 1 1   26    5    6 o   14.390   0.2148   14.380   0.3162   14.400   0.2909 -0.2081000E-01 0.4296000 
1 1 1   26    5    9 o   1.1240   0.5506  ?   ?    1.1240   0.5506      ?      ? 
1 1 1   26    5   12 o   7.0520   0.3786   7.2750   0.4984   6.8300   0.5701 0.4447000 0.7573000 
1 1 1   26    5   15 o   3.0520   0.6075   3.3640   0.9414   2.7410   0.7680 0.6234000 1.215000 
1 1 1   26    5   18 o   2.8000   0.6289   2.7960   0.9839   2.8040   0.7836 -0.8630000E-02 1.258000 
1 1 1   26    6  -16 o   2.1340   0.6205   1.6990   0.7990   2.5690   0.9495 -0.8707000 1.241000 
1 1 1   26    6  -13 o   1.7050   0.5343   1.5150   0.6962   1.8950   0.8108 -0.3803000 1.069000 
1 1 1   26    6  -10 o   8.6370   0.4737  ?   ?    8.6370   0.4737      ?      ? 
1 1 1   26    6   -7 o   12.450   0.2075   12.260   0.3025   12.630   0.2841 -0.3758000 0.4150000 
1 1 1   26    6   -4 o   7.5160   0.2549   7.6420   0.4178   7.3890   0.2921 0.2530000 0.5098000 
1 1 1   26    6   -1 o   17.520   0.2398   17.360   0.3627   17.690   0.3138 -0.3317000 0.4796000 
1 1 1   26    6    2 o   4.4800   0.2010   4.3980   0.2519   4.5620   0.3132 -0.1645000 0.4019000 
1 1 1   26    6    5 o   9.7730   0.1792   10.140   0.2383   9.4060   0.2677 0.7346000 0.3584000 
1 1 1   26    6    8 o   4.0470   1.1250  ?   ?    4.0470   1.1250      ?      ? 
1 1 1   26    6   11 o   4.5720   0.5069  ?   ?    4.5720   0.5069      ?      ? 
1 1 1   26    6   14 o   5.0720   0.4389   5.1300   0.7287   5.0150   0.4893 0.1157000 0.8777000 
1 1 1   26    6   17 o   2.0280   0.5605   1.5330   0.7639   2.5220   0.8203 -0.9887000 1.121000 
1 1 1   26    7  -17 o   1.3990   0.4687   1.2080   0.5927   1.5910   0.7264 -0.3831000 0.9375000 
1 1 1   26    7  -14 o   2.0720   0.5888   2.3210   0.8570   1.8230   0.8077 0.4981000 1.178000 
1 1 1   26    7  -11 o   11.980   0.2317   11.610   0.3400   12.350   0.3149 -0.7325000 0.4634000 
1 1 1   26    7   -8 o   7.8740   0.3500   7.8740   0.3500  ?   ?       ?      ? 
1 1 1   26    7   -5 o   9.1920   0.2146   9.5460   0.3295   8.8380   0.2751 0.7076000 0.4292000 
1 1 1   26    7   -2 o   18.100   0.2276   17.680   0.3173   18.510   0.3263 -0.8341000 0.4551000 
1 1 1   26    7    1 o   8.0960   0.1718   8.1830   0.2348   8.0090   0.2508 0.1735000 0.3436000 
1 1 1   26    7    4 o   5.8070   0.2708   5.4960   0.2541   6.1190   0.4782 -0.6230000 0.5415000 
1 1 1   26    7    7 o   9.6370   0.2627   9.8270   0.3985   9.4470   0.3425 0.3794000 0.5254000 
1 1 1   26    7   10 o   7.4440   0.2489   8.3360   0.3005   6.5510   0.3969 1.785000 0.4978000 
1 1 1   26    7   13 o   2.6900   0.6361   3.1190   0.9482   2.2610   0.8481 0.8579000 1.272000 
1 1 1   26    7   16 o   3.4880   0.5998   4.3510   0.8508   2.6250   0.8457 1.725000 1.200000 
1 1 1   26    8  -15 f   1.9860   0.5773   1.9240   0.8051   2.0480   0.8275 -0.1242000 1.155000 
1 1 1   26    8  -12 o   4.8950   0.4911   4.0910   0.8062   5.6990   0.5611 -1.608000 0.9822000 
1 1 1   26    8   -9 o   9.2170   0.2743   9.4870   0.3923   8.9460   0.3836 0.5409000 0.5487000 
1 1 1   26    8   -6 o   6.7500   0.3604  ?   ?    6.7500   0.3604      ?      ? 
1 1 1   26    8   -3 o   15.050   0.2831   15.020   0.3999   15.080   0.4008 -0.6513000E-01 0.5662000 
1 1 1   26    8    0 o   10.450   0.2703   10.120   0.3782   10.790   0.3863 -0.6675000 0.5406000 
1 1 1   26    8    3 o   9.7980   0.1806   9.8810   0.2478   9.7150   0.2628 0.1660000 0.3612000 
1 1 1   26    8    6 o   4.8610   0.3544   5.6160   0.5345   4.1060   0.4655 1.510000 0.7088000 
1 1 1   26    8    9 o   2.7500   0.4573   1.9600   0.6970   3.5400   0.5922 -1.579000 0.9146000 
1 1 1   26    8   12 o   4.0870   0.5935   4.9120   0.4401   3.2630   1.1020 1.648000 1.187000 
1 1 1   26    8   15 o   7.2860   0.2923   7.7750   0.3665   6.7960   0.4555 0.9789000 0.5847000 
1 1 1   26    9  -16 o   1.7950   0.5511   1.9840   0.8045   1.6060   0.7532 0.3782000 1.102000 
1 1 1   26    9  -13 o   3.4620   0.5898   3.1990   0.9491   3.7250   0.7004 -0.5263000 1.180000 
1 1 1   26    9  -10 o   4.7690   0.5366   5.4510   0.6358   4.0880   0.8646 1.363000 1.073000 
1 1 1   26    9   -7 o   5.6430   0.3668   5.3950   0.4628   5.8920   0.5692 -0.4975000 0.7336000 
1 1 1   26    9   -4 o   7.5890   0.2899  ?   ?    7.5890   0.2899      ?      ? 
1 1 1   26    9   -1 o   11.240   0.2355   11.340   0.2651   11.140   0.3892 0.1990000 0.4709000 
1 1 1   26    9    2 o   9.6830   0.1883   10.010   0.2580   9.3570   0.2742 0.6528000 0.3765000 
1 1 1   26    9    5 f   3.5260   0.3255   3.7690   0.3852   3.2840   0.5249 0.4843000 0.6511000 
1 1 1   26    9    8 o   9.7270   0.2203   9.7580   0.3182   9.6960   0.3047 0.6200000E-01 0.4406000 
1 1 1   26    9   11 o   1.9070   0.5170   2.1830   0.7169   1.6300   0.7452 0.5530000 1.034000 
1 1 1   26    9   14 o   3.8060   0.4940   4.7230   0.5011   2.8890   0.8516 1.833000 0.9881000 
1 1 1   26    9   17 o   1.1630   0.5987   1.1630   0.5987  ?   ?       ?      ? 
1 1 1   26   10  -14 o   2.0930   0.6170   2.1610   0.9196   2.0240   0.8229 0.1371000 1.234000 
1 1 1   26   10  -11 o   6.3260   0.3823   6.0260   0.6407   6.6270   0.4174 -0.6011000 0.7647000 
1 1 1   26   10   -8 o   6.5470   0.2758   6.3850   0.4198   6.7090   0.3578 -0.3238000 0.5516000 
1 1 1   26   10   -5 o   10.730   0.2121   10.790   0.3044   10.680   0.2954 0.1070000 0.4241000 
1 1 1   26   10   -2 o   6.0950   0.2844   6.3500   0.4621   5.8410   0.3317 0.5087000 0.5688000 
1 1 1   26   10    1 o   6.4690   0.2783   6.8560   0.2776   6.0810   0.4824 0.7751000 0.5566000 
1 1 1   26   10    4 o   2.8850   0.3923   3.0780   0.5019   2.6920   0.6031 0.3859000 0.7846000 
1 1 1   26   10    7 o   9.8320   0.2292   9.9190   0.2743   9.7440   0.3672 0.1750000 0.4583000 
1 1 1   26   10   10 o   5.7570   0.2996   5.7850   0.3657   5.7300   0.4747 0.5417000E-01 0.5992000 
1 1 1   26   10   13 f   2.1450   0.5259   1.3980   0.6383   2.8910   0.8359 -1.493000 1.052000 
1 1 1   26   10   16 o   2.0240   0.6032   1.9970   0.8089   2.0520   0.8951 -0.5519000E-01 1.206000 
1 1 1   26   11  -15 o   1.8990   0.5823   1.9190   0.8384   1.8800   0.8083 0.3920000E-01 1.165000 
1 1 1   26   11  -12 o   1.4000   0.4623   1.2820   0.6202   1.5180   0.6858 -0.2365000 0.9246000 
1 1 1   26   11   -9 o   3.5130   0.5980   3.0490   0.9644   3.9770   0.7075 -0.9278000 1.196000 
1 1 1   26   11   -6 o   3.6660   0.4137   3.6590   0.6302   3.6740   0.5362 -0.1465000E-01 0.8274000 
1 1 1   26   11   -3 o   6.5230   0.2275   6.3300   0.3194   6.7160   0.3242 -0.3857000 0.4551000 
1 1 1   26   11    0 o   6.4550   0.2888   6.3840   0.4742   6.5260   0.3298 -0.1415000 0.5776000 
1 1 1   26   11    3 o   3.6260   0.4696   3.8520   0.7594   3.4010   0.5527 0.4511000 0.9392000 
1 1 1   26   11    6 o   6.1320   0.2401   6.3920   0.3066   5.8720   0.3696 0.5201000 0.4802000 
1 1 1   26   11    9 o   6.3150   0.2695   6.4590   0.3256   6.1710   0.4296 0.2886000 0.5391000 
1 1 1   26   11   12 o   2.2700   0.5734   1.8620   0.8423   2.6780   0.7783 -0.8156000 1.147000 
1 1 1   26   11   15 o   1.5030   0.4903   1.5640   0.7074   1.4420   0.6791 0.1221000 0.9806000 
1 1 1   26   12  -13 o   2.4800   0.5762   2.2710   0.8471   2.6890   0.7813 -0.4174000 1.152000 
1 1 1   26   12  -10 o   5.6950   0.3589   5.0890   0.5257   6.3010   0.4887 -1.212000 0.7178000 
1 1 1   26   12   -7 o   6.1160   0.3133   5.7180   0.4569   6.5140   0.4289 -0.7966000 0.6267000 
1 1 1   26   12   -4 f   3.3270   0.4286   3.0410   0.6341   3.6130   0.5768 -0.5717000 0.8572000 
1 1 1   26   12   -1 o   8.9040   0.2015   8.6850   0.2762   9.1220   0.2935 -0.4367000 0.4030000 
1 1 1   26   12    2 o   13.290   0.2079   13.360   0.2892   13.230   0.2988 0.1299000 0.4159000 
1 1 1   26   12    5 o   2.9320   0.4490   3.4800   0.5252   2.3840   0.7284 1.096000 0.8980000 
1 1 1   26   12    8 o   8.8110   0.2406   9.0440   0.3408   8.5780   0.3396 0.4658000 0.4811000 
1 1 1   26   12   11 o   3.6430   0.5365   4.3220   0.4953   2.9640   0.9518 1.358000 1.073000 
1 1 1   26   12   14 o   1.2280   0.4268   1.1580   0.5703   1.2970   0.6352 -0.1383000 0.8537000 
1 1 1   26   13  -14 o   1.3120   0.4635   1.1320   0.5631   1.4920   0.7364 -0.3596000 0.9270000 
1 1 1   26   13  -11 o   1.5990   0.5137   1.5740   0.7407   1.6240   0.7119 -0.5076000E-01 1.027000 
1 1 1   26   13   -8 o   2.0950   0.5787   2.1330   0.8890   2.0560   0.7412 0.7731000E-01 1.157000 
1 1 1   26   13   -5 o   6.9700   0.3591   6.9700   0.3591  ?   ?       ?      ? 
1 1 1   26   13   -2 f   6.1110   0.5371  ?   ?    6.1110   0.5371      ?      ? 
1 1 1   26   13    1 o   9.4910   0.2155   9.5520   0.3077   9.4300   0.3018 0.1213000 0.4310000 
1 1 1   26   13    4 o   15.590   0.2600   16.170   0.3690   15.020   0.3663 1.148000 0.5200000 
1 1 1   26   13    7 o   8.0260   0.2556   8.4290   0.2909   7.6240   0.4203 0.8049000 0.5112000 
1 1 1   26   13   10 o   2.1610   0.5471   2.0520   0.7520   2.2700   0.7950 -0.2183000 1.094000 
1 1 1   26   13   13 o   1.2670   0.4289   1.3680   0.6451   1.1650   0.5655 0.2036000 0.8579000 
1 1 1   26   14  -12 o   1.3790   0.4556   1.5040   0.6876   1.2530   0.5978 0.2515000 0.9111000 
1 1 1   26   14   -9 o   1.9290   0.5353   1.8010   0.7629   2.0580   0.7513 -0.2569000 1.071000 
1 1 1   26   14   -6 o   8.2900   0.2970   8.5340   0.3406   8.0460   0.4866 0.4884000 0.5939000 
1 1 1   26   14   -3 o   5.5380   0.2805   5.1560   0.3971   5.9210   0.3963 -0.7656000 0.5610000 
1 1 1   26   14    0 o   4.4700   0.3347   3.5480   0.4878   5.3920   0.4586 -1.845000 0.6695000 
1 1 1   26   14    3 o   7.5780   0.2278   7.5430   0.3100   7.6140   0.3340 -0.7138000E-01 0.4557000 
1 1 1   26   14    6 f   10.480   0.2124   10.890   0.2868   10.080   0.3135 0.8094000 0.4249000 
1 1 1   26   14    9 o   6.3840   0.2778   6.5180   0.3783   6.2500   0.4070 0.2679000 0.5556000 
1 1 1   26   14   12 o   1.5320   0.4819   1.7950   0.7538   1.2690   0.6007 0.5258000 0.9639000 
1 1 1   26   15  -10 o   1.4370   0.4837   1.4140   0.6824   1.4610   0.6857 -0.4673000E-01 0.9674000 
1 1 1   26   15   -7 f   3.3200   0.5352   2.8030   0.8898   3.8380   0.5949 -1.036000 1.070000 
1 1 1   26   15   -4 o   5.1130   0.2985   5.0030   0.4121   5.2230   0.4320 -0.2208000 0.5970000 
1 1 1   26   15   -1 o   3.2500   0.4962   3.8620   0.4715   2.6370   0.8733 1.225000 0.9925000 
1 1 1   26   15    2 o   4.3310   0.3421   4.1280   0.4749   4.5340   0.4925 -0.4063000 0.6842000 
1 1 1   26   15    5 o   2.7120   0.4843   3.2000   0.6058   2.2230   0.7558 0.9779000 0.9686000 
1 1 1   26   15    8 o   5.0120   0.3490   4.9470   0.5291   5.0780   0.4552 -0.1306000 0.6980000 
1 1 1   26   15   11 o   1.9640   0.5148   2.5160   0.8026   1.4130   0.6449 1.104000 1.030000 
1 1 1   26   16  -11 o   1.1370   0.4091   1.2380   0.6237   1.0350   0.5295 0.2034000 0.8181000 
1 1 1   26   16   -8 o   2.1530   0.5398   1.9490   0.7524   2.3570   0.7742 -0.4079000 1.080000 
1 1 1   26   16   -5 o   5.9270   0.4671   5.8500   0.3923   6.0040   0.8479 -0.1545000 0.9342000 
1 1 1   26   16   -2 o   2.1650   0.5308   1.8770   0.7335   2.4520   0.7674 -0.5752000 1.062000 
1 1 1   26   16    1 o   3.4950   0.3891   3.3850   0.5104   3.6050   0.5875 -0.2199000 0.7782000 
1 1 1   26   16    4 o   3.0470   0.4502   2.9510   0.6389   3.1430   0.6345 -0.1921000 0.9005000 
1 1 1   26   16    7 o   6.6240   0.3077   7.4940   0.3409   5.7540   0.5124 1.741000 0.6155000 
1 1 1   26   16   10 o   1.1850   0.4143   1.2890   0.6383   1.0800   0.5285 0.2090000 0.8287000 
1 1 1   26   17   -9 o   4.1600   0.3837   4.1660   0.5355   4.1540   0.5496 0.1214000E-01 0.7674000 
1 1 1   26   17   -6 o   1.5710   0.4421   0.9225   0.4609   2.2200   0.7547 -1.298000 0.8843000 
1 1 1   26   17   -3 o   4.4360   0.4410   4.8530   0.4088   4.0180   0.7816 0.8345000 0.8821000 
1 1 1   26   17    0 o   2.1130   0.4901   1.5240   0.6291   2.7030   0.7517 -1.179000 0.9802000 
1 1 1   26   17    3 o   3.1890   0.4396   3.7570   0.4869   2.6210   0.7320 1.135000 0.8792000 
1 1 1   26   17    6 o   3.8800   0.4385   4.5480   0.4585   3.2120   0.7475 1.335000 0.8769000 
1 1 1   26   17    9 o   1.4970   0.4918   1.4260   0.7185   1.5670   0.6716 -0.1411000 0.9835000 
1 1 1   26   18   -7 o   1.9450   0.4969   2.3130   0.7197   1.5770   0.6854 0.7362000 0.9939000 
1 1 1   26   18   -4 o   2.7540   0.5617   2.7190   0.6529   2.7900   0.9141 -0.7077000E-01 1.123000 
1 1 1   26   18   -1 f   3.1220   0.4369   2.6400   0.6285   3.6040   0.6071 -0.9640000 0.8738000 
1 1 1   26   18    2 o   3.9840   0.3335   4.2130   0.4236   3.7540   0.5152 0.4593000 0.6670000 
1 1 1   26   18    5 o   2.0640   0.4767   2.4700   0.6837   1.6580   0.6646 0.8128000 0.9534000 
1 1 1   26   18    8 o   1.4580   0.4953   1.4760   0.7444   1.4390   0.6535 0.3661000E-01 0.9905000 
1 1 1   26   19   -5 o   3.9430   0.3623   4.0760   0.4408   3.8100   0.5751 0.2661000 0.7246000 
1 1 1   26   19   -2 o   2.1910   0.5199   2.0710   0.6442   2.3100   0.8162 -0.2389000 1.040000 
1 1 1   26   19    1 o   1.6980   0.4559   1.9390   0.6627   1.4580   0.6263 0.4807000 0.9118000 
1 1 1   26   19    4 f   1.8190   0.4800   1.7560   0.6836   1.8830   0.6739 -0.1274000 0.9599000 
1 1 1   26   20    0 o   1.2780   0.4129   1.3110   0.5714   1.2440   0.5962 0.6683000E-01 0.8258000 
1 1 1   27    1  -19 o   3.5070   0.5779   3.5880   0.7101   3.4270   0.9118 0.1602000 1.156000 
1 1 1   27    1  -16 o   5.5510   0.4307   5.6870   0.5417   5.4160   0.6696 0.2719000 0.8613000 
1 1 1   27    1  -13 o   2.0280   0.5171   2.3970   0.6878   1.6590   0.7724 0.7373000 1.034000 
1 1 1   27    1  -10 o   4.2780   0.3984   4.2780   0.3984  ?   ?       ?      ? 
1 1 1   27    1   -7 o   13.160   0.3181   9.4460   0.2367   16.870   0.5906 -7.426000 0.6363000 
1 1 1   27    1   -4 o   5.9830   0.1971   5.9830   0.1971  ?   ?       ?      ? 
1 1 1   27    1   -1 o   13.040   0.2557   12.850   0.3634   13.240   0.3598 -0.3838000 0.5114000 
1 1 1   27    1    2 o   12.770   0.2531   12.870   0.3561   12.660   0.3597 0.2103000 0.5062000 
1 1 1   27    1    5 f   9.0320   0.2671   9.1980   0.4847   8.8660   0.2245 0.3321000 0.5342000 
1 1 1   27    1    8 o   4.1000   0.5214   4.1020   0.9835   4.0990   0.3467 0.2128000E-02 1.043000 
1 1 1   27    1   11 o   2.1090   0.5725   2.5540   0.9748   1.6640   0.6006 0.8906000 1.145000 
1 1 1   27    1   14 f   3.2190   0.5448   2.8390   0.9765   3.5980   0.4834 -0.7591000 1.090000 
1 1 1   27    1   17 o   2.1660   0.6789   2.1810   0.9881   2.1520   0.9313 0.2859000E-01 1.358000 
1 1 1   27    2  -17 o   3.0080   0.6606   3.1510   0.7342   2.8650   1.0980 0.2863000 1.321000 
1 1 1   27    2  -14 o   4.0330   0.5001   4.4090   0.4682   3.6570   0.8838 0.7521000 1.000000 
1 1 1   27    2  -11 o   13.040   0.2552   13.180   0.3051   12.900   0.4092 0.2811000 0.5104000 
1 1 1   27    2   -8 o   10.040   0.3021   10.030   0.2284   10.040   0.5594 -0.8718000E-02 0.6042000 
1 1 1   27    2   -5 o   20.720   0.3692   21.110   0.3557   20.330   0.6470 0.7779000 0.7383000 
1 1 1   27    2   -2 o   16.170   0.2373   15.990   0.2633   16.350   0.3949 -0.3561000 0.4746000 
1 1 1   27    2    1 o   11.640   0.3127   11.750   0.5057   11.530   0.3679 0.2273000 0.6254000 
1 1 1   27    2    4 o   3.1970   0.3584   3.3020   0.6857   3.0920   0.2089 0.2099000 0.7168000 
1 1 1   27    2    7 o   7.2500   0.2521   7.1000   0.4560   7.3990   0.2152 -0.2991000 0.5042000 
1 1 1   27    2   10 o   8.4380   0.2603   8.2980   0.4690   8.5780   0.2259 -0.2797000 0.5206000 
1 1 1   27    2   13 o   8.2000   0.2978   8.3380   0.4718   8.0620   0.3636 0.2762000 0.5956000 
1 1 1   27    2   16 o   1.5550   0.5107   1.7410   0.8043   1.3680   0.6295 0.3730000 1.021000 
1 1 1   27    2   19 o   1.8270   0.5884   1.5670   0.7576   2.0870   0.9006 -0.5199000 1.177000 
1 1 1   27    3  -18 o   3.4170   0.5886   4.1220   0.6961   2.7110   0.9494 1.412000 1.177000 
1 1 1   27    3  -15 o   8.8950   0.3132   8.9080   0.3656   8.8820   0.5087 0.2636000E-01 0.6265000 
1 1 1   27    3  -12 o   4.3380   0.4258   4.4470   0.4254   4.2300   0.7377 0.2170000 0.8516000 
1 1 1   27    3   -9 o   17.440   0.2643   17.700   0.3165   17.190   0.4234 0.5108000 0.5286000 
1 1 1   27    3   -6 o   15.620   0.2383   15.740   0.2544   15.500   0.4031 0.2444000 0.4767000 
1 1 1   27    3   -3 o   6.7120   0.3037   6.1240   0.1922   7.2990   0.5763 -1.175000 0.6075000 
1 1 1   27    3    0 o   9.3980   0.3225   9.4430   0.3683   9.3530   0.5295 0.8985000E-01 0.6450000 
1 1 1   27    3    3 o   13.680   0.2184   13.960   0.3729   13.390   0.2274 0.5686000 0.4367000 
1 1 1   27    3    6 o   7.5740   0.2449   7.4060   0.4414   7.7430   0.2124 -0.3376000 0.4899000 
1 1 1   27    3    9 o   2.8880   0.4934  ?   ?    2.8880   0.4934      ?      ? 
1 1 1   27    3   12 o   13.270   0.3059   13.640   0.4308   12.900   0.4346 0.7376000 0.6119000 
1 1 1   27    3   15 o   3.2660   0.5872   3.3030   0.9626   3.2290   0.6728 0.7430000E-01 1.174000 
1 1 1   27    3   18 o   1.6110   0.5281   1.8490   0.8353   1.3740   0.6465 0.4749000 1.056000 
1 1 1   27    4  -16 o   3.9590   0.5649   4.6550   0.6203   3.2630   0.9442 1.392000 1.130000 
1 1 1   27    4  -13 o   6.4830   0.3449   6.4150   0.3583   6.5510   0.5894 -0.1357000 0.6897000 
1 1 1   27    4  -10 o   7.2570   0.3164   7.0860   0.3600   7.4270   0.5203 -0.3409000 0.6327000 
1 1 1   27    4   -7 o   7.3630   0.2259   7.1440   0.3289   7.5820   0.3098 -0.4382000 0.4518000 
1 1 1   27    4   -4 o   4.7400   0.3406   4.6710   0.3669   4.8100   0.5739 -0.1384000 0.6812000 
1 1 1   27    4   -1 o   6.0630   0.1658   6.2370   0.2274   5.8880   0.2412 0.3485000 0.3315000 
1 1 1   27    4    2 o   2.7190   0.4077   2.8470   0.7799   2.5900   0.2381 0.2563000 0.8155000 
1 1 1   27    4    5 o   14.030   0.2237   13.790   0.3817   14.270   0.2334 -0.4793000 0.4474000 
1 1 1   27    4    8 o   7.5150   0.3315   7.6010   0.4759   7.4290   0.4614 0.1718000 0.6629000 
1 1 1   27    4   11 o   6.0060   0.3449   6.5660   0.5736   5.4460   0.3832 1.120000 0.6899000 
1 1 1   27    4   14 f   2.9950   0.7030  ?   ?    2.9950   0.7030      ?      ? 
1 1 1   27    4   17 o   3.9740   0.6665   3.2860   1.2310   4.6620   0.5114 -1.376000 1.333000 
1 1 1   27    5  -17 o   3.7600   0.5567   4.6110   0.5579   2.9090   0.9636 1.703000 1.113000 
1 1 1   27    5  -14 o   4.4230   0.5431   4.5400   0.8205   4.3070   0.7119 0.2326000 1.086000 
1 1 1   27    5  -11 o   5.3850   0.3541   6.0000   0.4560   4.7690   0.5420 1.230000 0.7083000 
1 1 1   27    5   -8 o   7.5700   0.2794   7.3110   0.4002   7.8290   0.3900 -0.5179000 0.5588000 
1 1 1   27    5   -5 o   6.8980   0.2194   6.4760   0.3463   7.3200   0.2693 -0.8441000 0.4387000 
1 1 1   27    5   -2 o   6.0210   0.1827   5.9840   0.2642   6.0570   0.2525 -0.7261000E-01 0.3654000 
1 1 1   27    5    1 o   3.9880   0.3336   4.0660   0.6161   3.9100   0.2559 0.1562000 0.6671000 
1 1 1   27    5    4 o   9.3220   0.2300   9.5040   0.2333   9.1400   0.3965 0.3644000 0.4601000 
1 1 1   27    5    7 o   10.780   0.4228   10.170   0.6524   11.390   0.5381 -1.218000 0.8457000 
1 1 1   27    5   10 f   6.7620   0.4476   6.8880   0.8188   6.6370   0.3617 0.2517000 0.8951000 
1 1 1   27    5   13 o   4.4570   0.5904   4.6000   0.9262   4.3140   0.7326 0.2858000 1.181000 
1 1 1   27    5   16 o   2.0950   0.5775   1.6090   0.7659   2.5810   0.8645 -0.9718000 1.155000 
1 1 1   27    6  -15 o   3.2630   0.5920   3.5040   0.7677   3.0230   0.9012 0.4812000 1.184000 
1 1 1   27    6  -12 o   4.0820   0.4915   4.8540   0.5734   3.3100   0.7983 1.544000 0.9829000 
1 1 1   27    6   -9 o   6.9260   0.2938   7.1400   0.4594   6.7120   0.3663 0.4281000 0.5876000 
1 1 1   27    6   -6 o   3.9890   0.3569   3.9640   0.5431   4.0140   0.4633 -0.4963000E-01 0.7138000 
1 1 1   27    6   -3 o   5.9290   0.2812   5.4390   0.3159   6.4180   0.4653 -0.9782000 0.5624000 
1 1 1   27    6    0 o   2.2300   0.4884   2.5200   0.8070   1.9390   0.5504 0.5810000 0.9768000 
1 1 1   27    6    3 o   8.7520   0.1775   9.2450   0.2289   8.2600   0.2715 0.9852000 0.3551000 
1 1 1   27    6    6 o   7.5920   0.2160   7.9270   0.2610   7.2560   0.3442 0.6714000 0.4319000 
1 1 1   27    6    9 o   5.1850   0.2850   5.1970   0.3418   5.1730   0.4561 0.2393000E-01 0.5700000 
1 1 1   27    6   12 o   2.1290   0.5667   1.8000   0.8532   2.4570   0.7460 -0.6563000 1.133000 
1 1 1   27    6   15 o   2.4120   0.6307   2.4710   0.9556   2.3530   0.8233 0.1181000 1.261000 
1 1 1   27    7  -16 o   1.5230   0.5106   1.3930   0.6808   1.6520   0.7612 -0.2594000 1.021000 
1 1 1   27    7  -13 o   2.3650   0.6369   2.3400   0.8564   2.3890   0.9428 -0.4919000E-01 1.274000 
1 1 1   27    7  -10 o   7.4260   0.3714   7.7230   0.5306   7.1300   0.5198 0.5931000 0.7428000 
1 1 1   27    7   -7 o   4.0200   0.5228   2.2160   0.8749   5.8240   0.5724 -3.609000 1.046000 
1 1 1   27    7   -4 o   5.7430   0.3280   5.4920   0.5673   5.9940   0.3295 -0.5022000 0.6560000 
1 1 1   27    7   -1 o   8.4540   0.1892   8.4890   0.2819   8.4190   0.2524 0.6976000E-01 0.3784000 
1 1 1   27    7    2 o   7.0570   0.1911   7.4020   0.2501   6.7110   0.2891 0.6914000 0.3823000 
1 1 1   27    7    5 o   4.5280   0.2468   4.7730   0.2898   4.2830   0.3996 0.4898000 0.4936000 
1 1 1   27    7    8 o   4.7610   0.2793   5.0250   0.3359   4.4970   0.4464 0.5277000 0.5587000 
1 1 1   27    7   11 o   4.4630   0.3952   4.7180   0.4833   4.2080   0.6255 0.5101000 0.7905000 
1 1 1   27    7   14 o   7.8170   0.3385   7.6670   0.5475   7.9670   0.3981 -0.2998000 0.6769000 
1 1 1   27    7   17 o   5.9420   0.4421   5.5060   0.7468   6.3780   0.4734 -0.8724000 0.8842000 
1 1 1   27    8  -14 o   1.4260   0.4886   1.6210   0.7722   1.2310   0.5987 0.3906000 0.9772000 
1 1 1   27    8  -11 o   6.2250   0.4879   6.5150   0.8697   5.9340   0.4424 0.5809000 0.9757000 
1 1 1   27    8   -8 o   4.2450   0.4462   3.7510   0.6848   4.7390   0.5723 -0.9883000 0.8925000 
1 1 1   27    8   -5 o   2.4640   0.6625  ?   ?    2.4640   0.6625      ?      ? 
1 1 1   27    8   -2 o   5.4570   0.2304   5.4970   0.3193   5.4170   0.3322 0.7949000E-01 0.4608000 
1 1 1   27    8    1 o   3.6030   0.3283   3.9490   0.3714   3.2560   0.5414 0.6931000 0.6566000 
1 1 1   27    8    4 o   6.9980   0.1912   7.1090   0.2556   6.8860   0.2845 0.2226000 0.3825000 
1 1 1   27    8    7 o   4.0440   0.3404   4.5710   0.3950   3.5170   0.5546 1.054000 0.6809000 
1 1 1   27    8   10 o   4.0230   0.3620   4.0280   0.4789   4.0180   0.5431 0.9357000E-02 0.7241000 
1 1 1   27    8   13 o   1.6010   0.5234   1.6250   0.7682   1.5770   0.7111 0.4792000E-01 1.047000 
1 1 1   27    8   16 o   1.7560   0.5627   1.5170   0.7575   1.9950   0.8324 -0.4786000 1.125000 
1 1 1   27    9  -15 o   1.4710   0.4866   1.6700   0.7386   1.2710   0.6335 0.3988000 0.9731000 
1 1 1   27    9  -12 o   2.9340   0.6070   2.6980   0.8294   3.1700   0.8865 -0.4725000 1.214000 
1 1 1   27    9   -9 o   11.630   0.3686   11.460   0.5821   11.800   0.4522 -0.3386000 0.7371000 
1 1 1   27    9   -6 o   4.1690   0.4713   4.0150   0.8256   4.3240   0.4548 -0.3092000 0.9426000 
1 1 1   27    9   -3 o   4.2180   0.2894   3.9640   0.4168   4.4710   0.4016 -0.5071000 0.5788000 
1 1 1   27    9    0 o   3.2730   0.3471   2.9910   0.4994   3.5550   0.4821 -0.5637000 0.6941000 
1 1 1   27    9    3 o   8.4300   0.1901   8.7350   0.2635   8.1240   0.2740 0.6103000 0.3802000 
1 1 1   27    9    6 o   5.8830   0.3561   5.8730   0.5637   5.8930   0.4354 -0.1984000E-01 0.7123000 
1 1 1   27    9    9 o   3.1410   0.4576   2.9750   0.6199   3.3070   0.6732 -0.3327000 0.9152000 
1 1 1   27    9   12 o   2.4060   0.5730   2.7010   0.7067   2.1100   0.9020 0.5910000 1.146000 
1 1 1   27    9   15 o   2.4650   0.5996   2.4370   0.8392   2.4920   0.8567 -0.5483000E-01 1.199000 
1 1 1   27   10  -13 f   1.6550   0.5258   1.6360   0.7554   1.6740   0.7317 -0.3786000E-01 1.052000 
1 1 1   27   10  -10 o   8.2780   0.2721   7.6980   0.4253   8.8580   0.3396 -1.160000 0.5442000 
1 1 1   27   10   -7 o   3.2560   0.6478   3.6570   0.9056   2.8550   0.9266 0.8013000 1.296000 
1 1 1   27   10   -4 f   4.0980   0.3519   3.6510   0.5445   4.5450   0.4459 -0.8937000 0.7037000 
1 1 1   27   10   -1 o   11.850   0.1992   12.130   0.2808   11.560   0.2826 0.5656000 0.3984000 
1 1 1   27   10    2 o   2.3280   0.4661   2.5400   0.6094   2.1170   0.7053 0.4229000 0.9321000 
1 1 1   27   10    5 o   8.4060   0.2657   8.5330   0.4368   8.2800   0.3026 0.2525000 0.5314000 
1 1 1   27   10    8 o   9.6530   0.2284   9.4340   0.2806   9.8710   0.3605 -0.4368000 0.4569000 
1 1 1   27   10   11 f   2.9180   0.4960   2.3620   0.7144   3.4730   0.6883 -1.112000 0.9920000 
1 1 1   27   10   14 o   1.7030   0.5260   1.6890   0.7382   1.7170   0.7495 -0.2827000E-01 1.052000 
1 1 1   27   11  -14 o   1.3010   0.4394   1.0980   0.5431   1.5030   0.6908 -0.4046000 0.8787000 
1 1 1   27   11  -11 o   2.3960   0.5805   2.4630   0.8377   2.3290   0.8039 0.1337000 1.161000 
1 1 1   27   11   -8 o   4.3750   0.6066   4.3750   0.6066  ?   ?       ?      ? 
1 1 1   27   11   -5 o   6.5250   0.2756   6.4100   0.4138   6.6400   0.3641 -0.2297000 0.5511000 
1 1 1   27   11   -2 o   7.5570   0.2122   7.6510   0.2925   7.4640   0.3076 0.1868000 0.4245000 
1 1 1   27   11    1 o   3.7960   0.3550   4.2300   0.3965   3.3620   0.5890 0.8683000 0.7101000 
1 1 1   27   11    4 o   7.0340   0.3310   7.1650   0.5759   6.9030   0.3263 0.2614000 0.6620000 
1 1 1   27   11    7 o   14.660   0.2680   14.530   0.3776   14.780   0.3805 -0.2514000 0.5361000 
1 1 1   27   11   10 o   1.4870   0.4672   1.6370   0.6884   1.3380   0.6317 0.2985000 0.9343000 
1 1 1   27   11   13 o   3.5900   0.4877   4.0280   0.6043   3.1520   0.7656 0.8762000 0.9753000 
1 1 1   27   12  -12 o   1.5020   0.4820   1.8110   0.7712   1.1920   0.5783 0.6187000 0.9639000 
1 1 1   27   12   -9 o   1.7230   0.5300   1.5410   0.7241   1.9050   0.7741 -0.3639000 1.060000 
1 1 1   27   12   -6 o   2.2090   0.8759   2.2090   0.8759  ?   ?       ?      ? 
1 1 1   27   12   -3 o   10.070   0.2208   9.5220   0.3253   10.620   0.2988 -1.093000 0.4417000 
1 1 1   27   12    0 o   8.2600   0.2189   8.4860   0.3141   8.0340   0.3049 0.4519000 0.4377000 
1 1 1   27   12    3 o   11.110   0.2152   11.080   0.3086   11.140   0.3001 -0.5523000E-01 0.4304000 
1 1 1   27   12    6 o   3.8420   0.4147   4.4260   0.4095   3.2590   0.7214 1.167000 0.8295000 
1 1 1   27   12    9 o   2.9030   0.4881   3.4380   0.5769   2.3670   0.7875 1.071000 0.9762000 
1 1 1   27   12   12 o   3.0090   0.6231   2.9220   0.9944   3.0960   0.7513 -0.1740000 1.246000 
1 1 1   27   13  -10 o   5.9530   0.3675   5.3600   0.6061   6.5460   0.4159 -1.186000 0.7351000 
1 1 1   27   13   -7 o   5.4690   0.4010   5.8810   0.4396   5.0570   0.6709 0.8246000 0.8021000 
1 1 1   27   13   -4 o   2.5180   0.5045   2.0420   0.7197   2.9950   0.7072 -0.9523000 1.009000 
1 1 1   27   13   -1 o   6.3760   0.2709   6.2500   0.3255   6.5020   0.4332 -0.2524000 0.5419000 
1 1 1   27   13    2 o   4.6190   0.3609   5.2490   0.3626   3.9900   0.6241 1.260000 0.7218000 
1 1 1   27   13    5 o   6.4620   0.2479   6.7290   0.3274   6.1950   0.3723 0.5339000 0.4958000 
1 1 1   27   13    8 o   3.1210   0.4469   4.1200   0.4773   2.1210   0.7558 1.999000 0.8939000 
1 1 1   27   13   11 o   1.5510   0.4847   1.6920   0.7214   1.4110   0.6476 0.2813000 0.9695000 
1 1 1   27   14  -11 o   1.1590   0.3971   1.1040   0.5385   1.2130   0.5837 -0.1091000 0.7942000 
1 1 1   27   14   -8 f   1.3370   0.4433   1.3010   0.6185   1.3730   0.6352 -0.7135000E-01 0.8866000 
1 1 1   27   14   -5 o   3.6080   0.5134   4.8980   0.4697   2.3170   0.9131 2.581000 1.027000 
1 1 1   27   14   -2 o   4.6310   0.3208   4.9820   0.3877   4.2800   0.5111 0.7026000 0.6416000 
1 1 1   27   14    1 o   7.9050   0.2228   7.5360   0.2998   8.2730   0.3296 -0.7370000 0.4455000 
1 1 1   27   14    4 o   6.3010   0.2546   6.9290   0.3281   5.6720   0.3895 1.257000 0.5093000 
1 1 1   27   14    7 o   4.4150   0.3636   4.5160   0.5183   4.3130   0.5102 0.2023000 0.7273000 
1 1 1   27   14   10 o   2.9860   0.5490   3.5040   0.6328   2.4680   0.8972 1.036000 1.098000 
1 1 1   27   15   -9 o   1.2920   0.4367   0.9782   0.4907   1.6050   0.7225 -0.6269000 0.8734000 
1 1 1   27   15   -6 o   1.5970   0.5164   1.5720   0.7118   1.6210   0.7484 -0.4937000E-01 1.033000 
1 1 1   27   15   -3 o   4.8150   0.3088   4.9610   0.3908   4.6690   0.4783 0.2918000 0.6176000 
1 1 1   27   15    0 o   5.2320   0.2796   5.2080   0.3655   5.2560   0.4234 -0.4825000E-01 0.5593000 
1 1 1   27   15    3 o   4.5240   0.3114   4.6820   0.3980   4.3670   0.4791 0.3151000 0.6228000 
1 1 1   27   15    6 o   1.8150   0.5064   1.9220   0.6904   1.7080   0.7409 0.2147000 1.013000 
1 1 1   27   15    9 o   2.6740   0.5026   3.2710   0.6709   2.0770   0.7486 1.194000 1.005000 
1 1 1   27   16   -7 o   2.9730   0.4839   3.1000   0.6415   2.8470   0.7246 0.2526000 0.9677000 
1 1 1   27   16   -4 o   2.4000   0.5110   2.1010   0.6965   2.6980   0.7478 -0.5964000 1.022000 
1 1 1   27   16   -1 o   7.1280   0.2616   6.9830   0.3096   7.2730   0.4217 -0.2906000 0.5231000 
1 1 1   27   16    2 f   7.9870   0.2261   7.9290   0.3087   8.0450   0.3304 -0.1160000 0.4521000 
1 1 1   27   16    5 o   6.4920   0.2635   7.0590   0.3978   5.9250   0.3457 1.134000 0.5270000 
1 1 1   27   16    8 o   1.4910   0.4499   1.1600   0.5632   1.8220   0.7017 -0.6614000 0.8998000 
1 1 1   27   17   -5 o   1.4110   0.4386   1.5350   0.6403   1.2860   0.5997 0.2497000 0.8773000 
1 1 1   27   17   -2 f   4.2060   0.3394   4.5050   0.3794   3.9070   0.5630 0.5986000 0.6789000 
1 1 1   27   17    1 o   1.1700   0.3816   1.2960   0.5680   1.0440   0.5098 0.2513000 0.7633000 
1 1 1   27   17    4 o   1.9320   0.4899   1.8400   0.6895   2.0250   0.6960 -0.1849000 0.9797000 
1 1 1   27   17    7 o   2.1240   0.5271   2.5220   0.8200   1.7250   0.6624 0.7966000 1.054000 
1 1 1   27   18   -3 o   1.5480   0.4712   1.3500   0.5790   1.7460   0.7437 -0.3957000 0.9425000 
1 1 1   27   18    0 o   1.4860   0.4455   1.4990   0.6146   1.4720   0.6451 0.2730000E-01 0.8910000 
1 1 1   27   18    3 o   3.8850   0.3341   4.2710   0.4214   3.4990   0.5187 0.7722000 0.6683000 
1 1 1   27   19   -1 o   1.3830   0.4644   1.1620   0.5885   1.6040   0.7185 -0.4427000 0.9287000 
1 1 1   28    1  -18 o   3.6240   0.5327   4.8720   0.5310   2.3760   0.9237 2.496000 1.065000 
1 1 1   28    1  -15 o   8.2120   0.3047   8.3250   0.3200   8.0990   0.5186 0.2255000 0.6094000 
1 1 1   28    1  -12 o   4.5670   0.4144   4.3190   0.4290   4.8150   0.7091 -0.4963000 0.8288000 
1 1 1   28    1   -9 o   3.5120   0.4408   2.3170   0.6084   4.7060   0.6379 -2.389000 0.8815000 
1 1 1   28    1   -6 o   6.3720   0.2484   6.3720   0.2484  ?   ?       ?      ? 
1 1 1   28    1   -3 o   5.2510   0.2545   5.0760   0.2137   5.4270   0.4620 -0.3510000 0.5090000 
1 1 1   28    1    0 o   8.9610   0.2704   9.1190   0.3821   8.8030   0.3826 0.3163000 0.5407000 
1 1 1   28    1    3 o   9.8850   0.3073   9.5900   0.4883   10.180   0.3734 -0.5905000 0.6147000 
1 1 1   28    1    6 o   10.370   0.3093   10.340   0.5843   10.410   0.2033 -0.7164000E-01 0.6187000 
1 1 1   28    1    9 o   10.100   0.2210   10.450   0.3845   9.7370   0.2180 0.7172000 0.4420000 
1 1 1   28    1   12 o   3.4430   0.5603   4.3210   0.8385   2.5640   0.7433 1.758000 1.121000 
1 1 1   28    1   15 o   2.5260   0.5734   2.1720   0.9652   2.8790   0.6194 -0.7067000 1.147000 
1 1 1   28    1   18 o   1.9740   0.5325   1.5680   0.7490   2.3810   0.7570 -0.8128000 1.065000 
1 1 1   28    2  -16 o   3.3920   0.6831   3.9080   0.7564   2.8760   1.1380 1.032000 1.366000 
1 1 1   28    2  -13 o   4.4510   0.4740   4.6870   0.4312   4.2150   0.8442 0.4724000 0.9480000 
1 1 1   28    2  -10 o   4.7760   0.3766   4.1140   0.4180   5.4380   0.6266 -1.324000 0.7532000 
1 1 1   28    2   -7 o   5.6230   0.4008   5.6090   0.2928   5.6360   0.7463 -0.2721000E-01 0.8017000 
1 1 1   28    2   -4 o   2.8640   0.5380   1.4620   0.5207   4.2650   0.9416 -2.803000 1.076000 
1 1 1   28    2   -1 o   10.960   0.3257   11.060   0.3707   10.860   0.5355 0.1914000 0.6513000 
1 1 1   28    2    2 o   19.530   0.3787   20.150   0.4448   18.900   0.6130 1.254000 0.7574000 
1 1 1   28    2    5 o   8.7220   0.2209   8.4540   0.3939   8.9900   0.1998 -0.5359000 0.4417000 
1 1 1   28    2    8 o   7.2770   0.3328   7.0420   0.4641   7.5120   0.4772 -0.4697000 0.6657000 
1 1 1   28    2   11 o   9.7220   0.2771   9.5650   0.4994   9.8780   0.2405 -0.3131000 0.5543000 
1 1 1   28    2   14 o   1.6090   0.5370   1.9870   0.9100   1.2320   0.5705 0.7541000 1.074000 
1 1 1   28    2   17 o   5.0690   0.4458   4.9580   0.7786   5.1810   0.4345 -0.2230000 0.8916000 
1 1 1   28    3  -17 o   2.5660   0.6314   2.9680   0.7878   2.1650   0.9868 0.8026000 1.263000 
1 1 1   28    3  -14 o   7.3310   0.3301   7.6770   0.3308   6.9860   0.5714 0.6901000 0.6603000 
1 1 1   28    3  -11 o   4.9750   0.4563   5.7810   0.4260   4.1690   0.8070 1.612000 0.9125000 
1 1 1   28    3   -8 o   7.6850   0.2673   7.4470   0.2767   7.9230   0.4575 -0.4759000 0.5346000 
1 1 1   28    3   -5 o   10.990   0.2349   11.140   0.2624   10.840   0.3897 0.3016000 0.4698000 
1 1 1   28    3   -2 o   7.8000   0.2231   7.3800   0.1774   8.2190   0.4094 -0.8384000 0.4462000 
1 1 1   28    3    1 o   17.990   0.2998   18.010   0.4259   17.960   0.4221 0.5070000E-01 0.5996000 
1 1 1   28    3    4 o   1.8290   0.5247   2.2730   0.8221   1.3850   0.6524 0.8882000 1.049000 
1 1 1   28    3    7 o   6.8250   0.2836   6.8760   0.4872   6.7730   0.2903 0.1027000 0.5671000 
1 1 1   28    3   10 o   7.3160   0.2919   7.8330   0.5203   6.8000   0.2647 1.033000 0.5837000 
1 1 1   28    3   13 o   2.5110   0.6269   2.5120   0.9543   2.5090   0.8132 0.2418000E-02 1.254000 
1 1 1   28    3   16 o   6.2830   0.5806   5.3840   1.0860   7.1830   0.4114 -1.798000 1.161000 
1 1 1   28    4  -18 o   1.2140   0.4347   1.1870   0.5976   1.2410   0.6315 -0.5429000E-01 0.8695000 
1 1 1   28    4  -15 o   3.3380   0.5499   4.2590   0.5249   2.4180   0.9665 1.841000 1.100000 
1 1 1   28    4  -12 o   3.8370   0.5225   4.3170   0.4797   3.3580   0.9284 0.9597000 1.045000 
1 1 1   28    4   -9 o   9.7750   0.2529   9.8960   0.2510   9.6540   0.4393 0.2422000 0.5059000 
1 1 1   28    4   -6 o   6.7720   0.2653   6.3190   0.3999   7.2250   0.3486 -0.9058000 0.5306000 
1 1 1   28    4   -3 o   16.710   0.2603   16.400   0.3085   17.020   0.4192 -0.6128000 0.5205000 
1 1 1   28    4    0 o   8.1900   0.2318   7.7160   0.4064   8.6640   0.2232 -0.9480000 0.4636000 
1 1 1   28    4    3 o   16.050   0.2489   15.600   0.3978   16.500   0.2993 -0.8932000 0.4978000 
1 1 1   28    4    6 o   11.610   0.3753   19.190   0.6716   4.0290   0.3350 15.16000 0.7505000 
1 1 1   28    4    9 o   5.0110   0.3675   5.3220   0.6234   4.7000   0.3893 0.6224000 0.7350000 
1 1 1   28    4   12 o   5.2610   0.3966   5.7540   0.6779   4.7690   0.4119 0.9842000 0.7932000 
1 1 1   28    4   15 o   3.4980   0.6280   4.4390   0.8191   2.5570   0.9522 1.882000 1.256000 
1 1 1   28    4   18 o   1.2410   0.4419   1.2650   0.6449   1.2170   0.6044 0.4842000E-01 0.8838000 
1 1 1   28    5  -16 o   1.5570   0.5267   1.5240   0.7338   1.5910   0.7557 -0.6687000E-01 1.053000 
1 1 1   28    5  -13 o   1.7960   0.5615   2.1280   0.8846   1.4640   0.6918 0.6641000 1.123000 
1 1 1   28    5  -10 o   3.9280   0.6223   4.4100   0.8551   3.4460   0.9043 0.9640000 1.245000 
1 1 1   28    5   -7 o   5.7540   0.4575   6.2070   0.3916   5.3010   0.8269 0.9057000 0.9150000 
1 1 1   28    5   -4 o   6.6990   0.3468   6.4410   0.5065   6.9580   0.4739 -0.5173000 0.6936000 
1 1 1   28    5   -1 o   11.100   0.1776   11.070   0.2497   11.140   0.2526 -0.6462000E-01 0.3553000 
1 1 1   28    5    2 o   10.110   0.2279   9.8140   0.3808   10.400   0.2506 -0.5837000 0.4559000 
1 1 1   28    5    5 o   2.9520   0.5285   2.9760   0.8601   2.9280   0.6144 0.4796000E-01 1.057000 
1 1 1   28    5    8 o   4.3350   0.4018  ?   ?    4.3350   0.4018      ?      ? 
1 1 1   28    5   11 o   4.4400   0.4746   5.6730   0.6740   3.2070   0.6684 2.466000 0.9492000 
1 1 1   28    5   14 o   2.1850   0.5654   1.6770   0.7831   2.6940   0.8158 -1.017000 1.131000 
1 1 1   28    5   17 o   1.5070   0.4984   1.3720   0.6945   1.6420   0.7151 -0.2698000 0.9968000 
1 1 1   28    6  -17 f   1.0640   0.5465   1.0640   0.5465  ?   ?       ?      ? 
1 1 1   28    6  -14 o   3.8610   0.6349   3.7510   0.9890   3.9700   0.7964 -0.2195000 1.270000 
1 1 1   28    6  -11 o   5.6800   0.4366   5.1060   0.7335   6.2530   0.4737 -1.147000 0.8732000 
1 1 1   28    6   -8 o   8.8900   0.2565   8.2460   0.4195   9.5340   0.2952 -1.288000 0.5130000 
1 1 1   28    6   -5 o   5.1450   0.2720   5.3260   0.4067   4.9640   0.3611 0.3621000 0.5439000 
1 1 1   28    6   -2 o   1.5620   0.4161   1.4070   0.5816   1.7170   0.5952 -0.3093000 0.8322000 
1 1 1   28    6    1 o   7.7910   0.1679   8.4670   0.2398   7.1150   0.2351 1.353000 0.3358000 
1 1 1   28    6    4 o   11.030   0.1972   11.500   0.2512   10.560   0.3041 0.9374000 0.3944000 
1 1 1   28    6    7 f   8.2460   0.2831   8.1770   0.4610   8.3150   0.3286 -0.1375000 0.5662000 
1 1 1   28    6   10 o   3.3990   0.6628   4.6600   1.0970   2.1370   0.7446 2.523000 1.326000 
1 1 1   28    6   13 o   8.2590   0.3800   8.7570   0.5087   7.7600   0.5645 0.9973000 0.7599000 
1 1 1   28    6   16 o   5.6240   0.6248   4.6010   1.1680   6.6470   0.4430 -2.045000 1.250000 
1 1 1   28    7  -15 o   3.5680   0.5647   3.2040   0.7987   3.9320   0.7985 -0.7280000 1.129000 
1 1 1   28    7  -12 o   7.2310   0.3438   7.0400   0.4281   7.4220   0.5380 -0.3826000 0.6876000 
1 1 1   28    7   -9 o   11.100   0.2249   10.960   0.3307   11.240   0.3048 -0.2824000 0.4498000 
1 1 1   28    7   -6 o   5.9340   0.2831   6.1850   0.3959   5.6830   0.4048 0.5015000 0.5662000 
1 1 1   28    7   -3 o   4.4070   0.3821   3.9930   0.4407   4.8200   0.6243 -0.8263000 0.7642000 
1 1 1   28    7    0 o   5.8630   0.1987   6.3370   0.2570   5.3890   0.3032 0.9472000 0.3974000 
1 1 1   28    7    3 o   1.6570   0.4317   1.3610   0.5347   1.9530   0.6779 -0.5916000 0.8634000 
1 1 1   28    7    6 o   7.1580   0.2920   7.6880   0.3188   6.6270   0.4892 1.061000 0.5839000 
1 1 1   28    7    9 o   5.3990   0.2726   5.5580   0.3420   5.2400   0.4247 0.3175000 0.5452000 
1 1 1   28    7   12 o   3.2510   0.6026   2.6250   0.9930   3.8770   0.6832 -1.252000 1.205000 
1 1 1   28    7   15 o   2.2970   0.6429   2.5550   0.9711   2.0380   0.8427 0.5171000 1.286000 
1 1 1   28    8  -13 f   1.4230   0.4665   1.7390   0.7556   1.1070   0.5473 0.6316000 0.9330000 
1 1 1   28    8  -10 o   7.0090   0.4972   5.8640   0.9102   8.1530   0.4004 -2.289000 0.9944000 
1 1 1   28    8   -7 o   7.0990   0.2828   7.7840   0.4121   6.4140   0.3874 1.370000 0.5656000 
1 1 1   28    8   -4 o   13.130   0.2277   12.880   0.3002   13.390   0.3425 -0.5094000 0.4554000 
1 1 1   28    8   -1 o   7.2650   0.2080   7.3700   0.3014   7.1600   0.2866 0.2097000 0.4160000 
1 1 1   28    8    2 o   6.5050   0.2136   6.9490   0.2655   6.0610   0.3347 0.8876000 0.4272000 
1 1 1   28    8    5 o   5.1860   0.2652   5.5430   0.2979   4.8290   0.4388 0.7141000 0.5304000 
1 1 1   28    8    8 o   8.2630   0.2237   8.4100   0.2981   8.1170   0.3337 0.2927000 0.4474000 
1 1 1   28    8   11 o   4.1590   0.4973   4.0560   0.5302   4.2610   0.8415 -0.2058000 0.9946000 
1 1 1   28    8   14 o   1.7690   0.5549   1.6770   0.7908   1.8610   0.7787 -0.1836000 1.110000 
1 1 1   28    9  -14 o   2.1830   0.5423   1.6270   0.7246   2.7390   0.8070 -1.112000 1.085000 
1 1 1   28    9  -11 o   4.8120   0.3856   4.3830   0.5913   5.2400   0.4951 -0.8572000 0.7712000 
1 1 1   28    9   -8 o   8.4110   0.3620   7.7500   0.6125   9.0730   0.3861 -1.323000 0.7240000 
1 1 1   28    9   -5 o   6.0250   0.2826   5.7610   0.4420   6.2890   0.3522 -0.5274000 0.5652000 
1 1 1   28    9   -2 o   11.090   0.2484   10.720   0.2768   11.450   0.4126 -0.7298000 0.4968000 
1 1 1   28    9    1 o   5.8130   0.2320   6.0500   0.2971   5.5770   0.3563 0.4730000 0.4639000 
1 1 1   28    9    4 o   3.2340   0.3974   3.4030   0.4516   3.0660   0.6541 0.3367000 0.7948000 
1 1 1   28    9    7 o   3.9130   0.3509   3.9330   0.4346   3.8930   0.5509 0.3965000E-01 0.7017000 
1 1 1   28    9   10 o   2.7800   0.4888   2.9630   0.6061   2.5960   0.7669 0.3663000 0.9775000 
1 1 1   28    9   13 o   1.5650   0.5182   1.6910   0.7894   1.4400   0.6715 0.2502000 1.036000 
1 1 1   28   10  -12 o   1.5680   0.5085   1.5930   0.7113   1.5430   0.7270 0.5059000E-01 1.017000 
1 1 1   28   10   -9 o   9.9680   0.3819   9.2920   0.6932   10.640   0.3208 -1.352000 0.7639000 
1 1 1   28   10   -6 o   3.0430   0.6766  ?   ?    3.0430   0.6766      ?      ? 
1 1 1   28   10   -3 o   6.6890   0.2277   6.5360   0.3198   6.8430   0.3243 -0.3069000 0.4555000 
1 1 1   28   10    0 o   5.5900   0.3545   6.3400   0.3007   4.8400   0.6421 1.500000 0.7091000 
1 1 1   28   10    3 o   11.850   0.2520   12.010   0.2782   11.700   0.4202 0.3139000 0.5039000 
1 1 1   28   10    6 o   11.100   0.2367   11.180   0.3307   11.020   0.3387 0.1688000 0.4734000 
1 1 1   28   10    9 o   6.3870   0.2637   6.4710   0.3374   6.3040   0.4054 0.1673000 0.5274000 
1 1 1   28   10   12 o   1.6410   0.5248   1.4600   0.6621   1.8220   0.8145 -0.3626000 1.050000 
1 1 1   28   11  -13 o   1.4680   0.4822   1.5400   0.7089   1.3950   0.6538 0.1445000 0.9644000 
1 1 1   28   11  -10 o   1.5540   0.4894   1.8470   0.7724   1.2600   0.6011 0.5871000 0.9788000 
1 1 1   28   11   -7 o   3.5560   0.4703   3.7140   0.6352   3.3980   0.6938 0.3168000 0.9407000 
1 1 1   28   11   -4 o   6.3400   0.2793   6.1980   0.3748   6.4820   0.4141 -0.2846000 0.5585000 
1 1 1   28   11   -1 o   3.3310   0.5737   3.3790   0.9918   3.2830   0.5769 0.9587000E-01 1.147000 
1 1 1   28   11    2 o   2.4170   0.5822   2.2010   0.6974   2.6320   0.9325 -0.4312000 1.164000 
1 1 1   28   11    5 o   3.6730   0.4374   3.8070   0.4416   3.5400   0.7552 0.2668000 0.8748000 
1 1 1   28   11    8 o   2.2360   0.4889   2.6730   0.6551   1.7990   0.7259 0.8748000 0.9778000 
1 1 1   28   11   11 o   1.8800   0.5257   1.7360   0.7330   2.0250   0.7536 -0.2897000 1.051000 
1 1 1   28   12  -11 o   1.8950   0.5437   1.8730   0.7721   1.9180   0.7658 -0.4524000E-01 1.087000 
1 1 1   28   12   -8 o   4.7860   0.5134   5.2710   0.5975   4.3020   0.8351 0.9692000 1.027000 
1 1 1   28   12   -5 o   2.2350   0.5236   1.8570   0.7241   2.6130   0.7563 -0.7552000 1.047000 
1 1 1   28   12   -2 o   6.8440   0.2453   6.8320   0.3160   6.8560   0.3754 -0.2401000E-01 0.4907000 
1 1 1   28   12    1 o   3.1250   0.5727   3.0280   0.8781   3.2210   0.7355 -0.1934000 1.145000 
1 1 1   28   12    4 o   1.9800   0.4981   2.2590   0.6904   1.7010   0.7183 0.5584000 0.9963000 
1 1 1   28   12    7 o   8.4450   0.2238   9.0310   0.2983   7.8590   0.3338 1.172000 0.4477000 
1 1 1   28   12   10 o   1.4460   0.4571   1.6480   0.6962   1.2440   0.5926 0.4049000 0.9143000 
1 1 1   28   13   -9 o   2.7310   0.5455   2.4600   0.8036   3.0020   0.7378 -0.5426000 1.091000 
1 1 1   28   13   -6 o   2.2290   0.5447   2.1350   0.7656   2.3230   0.7750 -0.1876000 1.089000 
1 1 1   28   13   -3 o   3.7330   0.3773   3.8270   0.4831   3.6390   0.5796 0.1878000 0.7545000 
1 1 1   28   13    0 o   7.3200   0.2181   7.4930   0.2901   7.1470   0.3258 0.3462000 0.4362000 
1 1 1   28   13    3 o   4.9040   0.2766   4.8230   0.3662   4.9860   0.4147 -0.1630000 0.5532000 
1 1 1   28   13    6 o   2.6700   0.4904   2.9890   0.6597   2.3510   0.7258 0.6383000 0.9808000 
1 1 1   28   13    9 o   3.1590   0.4745   3.8020   0.5454   2.5160   0.7766 1.286000 0.9490000 
1 1 1   28   14  -10 o   2.4000   0.5780   2.1820   0.8459   2.6180   0.7879 -0.4361000 1.156000 
1 1 1   28   14   -7 o   1.8510   0.5452   2.0840   0.7522   1.6180   0.7895 0.4661000 1.090000 
1 1 1   28   14   -4 o   3.7290   0.3764   3.4420   0.5366   4.0150   0.5279 -0.5732000 0.7528000 
1 1 1   28   14   -1 o   6.5960   0.2390   6.7560   0.3128   6.4350   0.3614 0.3209000 0.4780000 
1 1 1   28   14    2 o   2.9760   0.4491   2.9630   0.6031   2.9900   0.6657 -0.2783000E-01 0.8982000 
1 1 1   28   14    5 o   3.7030   0.4047   3.8710   0.4967   3.5340   0.6391 0.3369000 0.8094000 
1 1 1   28   14    8 o   3.7300   0.4220   4.0340   0.5472   3.4270   0.6427 0.6063000 0.8441000 
1 1 1   28   15   -8 o   2.7810   0.5410   2.2050   0.8614   3.3570   0.6548 -1.153000 1.082000 
1 1 1   28   15   -5 o   2.6400   0.5044   3.2150   0.6108   2.0660   0.8030 1.149000 1.009000 
1 1 1   28   15   -2 o   1.6780   0.4858   1.6890   0.6841   1.6670   0.6900 0.2179000E-01 0.9716000 
1 1 1   28   15    1 o   5.8190   0.2629   5.8840   0.3348   5.7530   0.4055 0.1312000 0.5258000 
1 1 1   28   15    4 o   1.6690   0.4657   1.9900   0.6910   1.3490   0.6244 0.6413000 0.9313000 
1 1 1   28   15    7 o   1.7980   0.4914   2.0820   0.7426   1.5130   0.6437 0.5697000 0.9827000 
1 1 1   28   16   -6 o   1.4590   0.4686   1.4650   0.6766   1.4530   0.6484 0.1195000E-01 0.9371000 
1 1 1   28   16   -3 o   4.0720   0.3436   4.2210   0.4127   3.9220   0.5495 0.2989000 0.6872000 
1 1 1   28   16    0 o   2.2240   0.4951   1.9230   0.6768   2.5240   0.7229 -0.6006000 0.9903000 
1 1 1   28   16    3 o   2.6040   0.4264   3.3940   0.5144   1.8140   0.6802 1.580000 0.8528000 
1 1 1   28   16    6 o   3.2670   0.4882   4.0550   0.6255   2.4790   0.7498 1.576000 0.9765000 
1 1 1   28   17   -4 o   2.5960   0.4582   2.6530   0.5810   2.5380   0.7087 0.1144000 0.9164000 
1 1 1   28   17   -1 o   1.1270   0.3657   1.3650   0.5822   0.8889   0.4427 0.4758000 0.7314000 
1 1 1   28   17    2 o   2.5920   0.4464   2.6810   0.6065   2.5030   0.6551 0.1781000 0.8927000 
1 1 1   28   17    5 o   1.6340   0.5054   1.2980   0.6553   1.9700   0.7697 -0.6727000 1.011000 
1 1 1   29    1  -17 o   3.1250   0.6071   3.6310   0.7450   2.6190   0.9586 1.012000 1.214000 
1 1 1   29    1  -14 o   3.6420   0.5387   4.4180   0.4718   2.8650   0.9686 1.552000 1.077000 
1 1 1   29    1  -11 o   6.1390   0.3527   6.4460   0.3830   5.8320   0.5925 0.6138000 0.7055000 
1 1 1   29    1   -8 o   3.8480   0.4375   3.7990   0.3933   3.8970   0.7816 -0.9858000E-01 0.8750000 
1 1 1   29    1   -5 o   9.0460   0.3413   8.9930   0.4124   9.0990   0.5438 -0.1062000 0.6825000 
1 1 1   29    1   -2 o   8.4350   0.2835   8.1930   0.1742   8.6780   0.5396 -0.4847000 0.5670000 
1 1 1   29    1    1 o   19.540   0.3878   19.640   0.4411   19.430   0.6379 0.2188000 0.7756000 
1 1 1   29    1    4 o   8.4210   0.3775   8.0370   0.6418   8.8060   0.3976 -0.7692000 0.7550000 
1 1 1   29    1    7 o   2.1100   0.4147   1.5350   0.7214   2.6850   0.4090 -1.150000 0.8293000 
1 1 1   29    1   10 o   8.9300   0.2523   8.9230   0.4459   8.9380   0.2364 -0.1493000E-01 0.5047000 
1 1 1   29    1   13 o   2.9240   0.6477   3.2430   1.0280   2.6050   0.7880 0.6376000 1.295000 
1 1 1   29    1   16 o   6.4880   0.3642   5.8880   0.6460   7.0880   0.3363 -1.200000 0.7283000 
1 1 1   29    2  -18 o   1.2620   0.4327   1.4110   0.6568   1.1130   0.5634 0.2976000 0.8654000 
1 1 1   29    2  -15 o   2.5850   0.6352   2.4140   0.8121   2.7550   0.9769 -0.3412000 1.270000 
1 1 1   29    2  -12 o   7.7740   0.2909   8.0730   0.3012   7.4750   0.4977 0.5979000 0.5818000 
1 1 1   29    2   -9 o   12.990   0.2478   12.900   0.2538   13.080   0.4258 -0.1750000 0.4957000 
1 1 1   29    2   -6 o   10.290   0.2430   10.310   0.2471   10.270   0.4184 0.3974000E-01 0.4859000 
1 1 1   29    2   -3 o   9.5990   0.2886   9.3310   0.1950   9.8660   0.5433 -0.5352000 0.5772000 
1 1 1   29    2    0 o   9.9790   0.2757   9.9700   0.4004   9.9880   0.3790 -0.1799000E-01 0.5514000 
1 1 1   29    2    3 o   10.400   0.3500   10.540   0.3807   10.260   0.5875 0.2851000 0.7001000 
1 1 1   29    2    6 o   7.8800   0.2379   8.0240   0.4338   7.7350   0.1957 0.2890000 0.4759000 
1 1 1   29    2    9 o   3.5990   0.4709   3.5600   0.8647   3.6390   0.3733 -0.7894000E-01 0.9418000 
1 1 1   29    2   12 o   2.0140   0.5608   2.0680   0.9015   1.9610   0.6672 0.1065000 1.122000 
1 1 1   29    2   15 o   6.4690   0.5134  ?   ?    6.4690   0.5134      ?      ? 
1 1 1   29    2   18 o   1.2620   0.4276   1.1020   0.5592   1.4220   0.6470 -0.3200000 0.8551000 
1 1 1   29    3  -16 o   3.9170   0.5756   3.9310   0.7389   3.9040   0.8827 0.2696000E-01 1.151000 
1 1 1   29    3  -13 o   4.9060   0.5208   6.1120   0.3793   3.7000   0.9701 2.412000 1.042000 
1 1 1   29    3  -10 o   6.2090   0.3507   6.0760   0.4326   6.3430   0.5521 -0.2678000 0.7014000 
1 1 1   29    3   -7 o   4.0540   0.4264   3.9620   0.4031   4.1470   0.7516 -0.1849000 0.8529000 
1 1 1   29    3   -4 o   5.2420   0.4999   5.0860   0.6287   5.3970   0.7775 -0.3112000 0.9999000 
1 1 1   29    3   -1 o   7.4810   0.3036   7.3810   0.4317   7.5800   0.4269 -0.1983000 0.6071000 
1 1 1   29    3    2 o   15.170   0.3579   14.880   0.3951   15.450   0.5968 -0.5706000 0.7157000 
1 1 1   29    3    5 o   6.7110   0.4536   5.9680   0.8656   7.4550   0.2714 -1.487000 0.9072000 
1 1 1   29    3    8 o   4.2530   0.5472  ?   ?    4.2530   0.5472      ?      ? 
1 1 1   29    3   11 o   4.7370   0.4953   4.2170   0.9259   5.2570   0.3520 -1.040000 0.9905000 
1 1 1   29    3   14 f   4.6160   0.4473   4.7270   0.7638   4.5050   0.4657 0.2211000 0.8946000 
1 1 1   29    3   17 o   1.4880   0.5004   1.8810   0.8450   1.0960   0.5363 0.7854000 1.001000 
1 1 1   29    4  -17 o   1.2400   0.4351   1.3290   0.6484   1.1520   0.5805 0.1772000 0.8703000 
1 1 1   29    4  -14 o   2.9100   0.7442   3.1750   1.0060   2.6450   1.0970 0.5297000 1.488000 
1 1 1   29    4  -11 o   3.3780   0.6821   3.7340   0.9583   3.0230   0.9708 0.7109000 1.364000 
1 1 1   29    4   -8 o   6.1660   0.3109   5.9530   0.3105   6.3800   0.5388 -0.4268000 0.6219000 
1 1 1   29    4   -5 o   7.3660   0.3718   7.6530   0.2715   7.0790   0.6922 0.5738000 0.7436000 
1 1 1   29    4   -2 o   20.370   0.2739   20.410   0.2920   20.330   0.4636 0.7958000E-01 0.5479000 
1 1 1   29    4    1 o   5.3290   0.4027   5.1080   0.5969   5.5510   0.5408 -0.4427000 0.8055000 
1 1 1   29    4    4 o   4.2730   0.5635   3.8160   1.1080   4.7310   0.2036 -0.9155000 1.127000 
1 1 1   29    4    7 o   2.7070   0.5623   3.2750   0.8952   2.1400   0.6809 1.135000 1.125000 
1 1 1   29    4   10 o   7.9530   0.2785   8.6930   0.4843   7.2130   0.2752 1.480000 0.5570000 
1 1 1   29    4   13 o   1.8040   0.7837  ?   ?    1.8040   0.7837      ?      ? 
1 1 1   29    4   16 o   4.1310   0.5337   4.0340   0.9213   4.2270   0.5392 -0.1935000 1.067000 
1 1 1   29    5  -15 o   2.0200   0.5889   1.6990   0.7160   2.3410   0.9352 -0.6421000 1.178000 
1 1 1   29    5  -12 o   3.3200   0.5683   4.2140   0.7505   2.4250   0.8535 1.789000 1.137000 
1 1 1   29    5   -9 f   4.6740   0.3847   5.1140   0.4878   4.2330   0.5949 0.8810000 0.7693000 
1 1 1   29    5   -6 o   3.5120   0.5017   2.5560   0.8716   4.4670   0.4973 -1.911000 1.003000 
1 1 1   29    5   -3 o   16.350   0.2410   15.760   0.3052   16.940   0.3730 -1.174000 0.4820000 
1 1 1   29    5    0 o   2.1290   0.4641   2.1610   0.8116   2.0970   0.4503 0.6383000E-01 0.9282000 
1 1 1   29    5    3 o   2.3750   0.5124   2.6250   0.8519   2.1250   0.5696 0.4994000 1.025000 
1 1 1   29    5    6 o   7.1670   0.2756   7.1580   0.4943   7.1760   0.2438 -0.1854000E-01 0.5512000 
1 1 1   29    5    9 o   3.5190   0.5154   4.2480   0.7820   2.7890   0.6716 1.459000 1.031000 
1 1 1   29    5   12 o   6.7890   0.3851   6.9510   0.6175   6.6260   0.4602 0.3244000 0.7702000 
1 1 1   29    5   15 o   1.6640   0.5366   1.5640   0.7756   1.7650   0.7417 -0.2007000 1.073000 
1 1 1   29    6  -16 o   2.1500   0.6248   2.4960   0.9468   1.8040   0.8154 0.6922000 1.250000 
1 1 1   29    6  -13 o   2.5810   0.6044   2.4410   0.8419   2.7210   0.8673 -0.2804000 1.209000 
1 1 1   29    6  -10 o   2.3960   0.5780   3.0040   0.8141   1.7890   0.8209 1.214000 1.156000 
1 1 1   29    6   -7 o   7.4540   0.2812   6.1650   0.4781   8.7420   0.2963 -2.578000 0.5625000 
1 1 1   29    6   -4 o   5.5800   0.3675   5.2130   0.6430   5.9470   0.3561 -0.7340000 0.7351000 
1 1 1   29    6   -1 o   8.8630   0.1777   8.7280   0.2460   8.9990   0.2566 -0.2706000 0.3555000 
1 1 1   29    6    2 o   2.0140   0.5162   2.5170   0.8522   1.5120   0.5827 1.005000 1.032000 
1 1 1   29    6    5 o   14.060   0.2236   14.090   0.3399   14.020   0.2906 0.6881000E-01 0.4472000 
1 1 1   29    6    8 o   4.3810   0.4581   4.3430   0.7909   4.4190   0.4626 -0.7582000E-01 0.9162000 
1 1 1   29    6   11 o   4.9690   0.5108   4.9080   0.8339   5.0310   0.5901 -0.1227000 1.022000 
1 1 1   29    6   14 o   2.1320   0.6007   1.9910   0.8665   2.2720   0.8321 -0.2812000 1.201000 
1 1 1   29    7  -14 o   2.3450   0.6018   2.5880   0.8442   2.1020   0.8580 0.4863000 1.204000 
1 1 1   29    7  -11 o   6.1470   0.3683   6.2790   0.4450   6.0160   0.5870 0.2637000 0.7366000 
1 1 1   29    7   -8 o   4.0360   0.4503   3.1370   0.7801   4.9360   0.4500 -1.800000 0.9006000 
1 1 1   29    7   -5 o   6.4590   0.2582   6.1330   0.3767   6.7850   0.3532 -0.6512000 0.5164000 
1 1 1   29    7   -2 o   8.1150   0.2586   8.0020   0.2704   8.2280   0.4409 -0.2262000 0.5172000 
1 1 1   29    7    1 o   5.5410   0.2132   5.6100   0.2795   5.4730   0.3220 0.1367000 0.4264000 
1 1 1   29    7    4 o   9.9470   0.1978   9.9340   0.2874   9.9600   0.2719 -0.2580000E-01 0.3957000 
1 1 1   29    7    7 o   13.100   0.2760   12.720   0.4272   13.490   0.3494 -0.7706000 0.5519000 
1 1 1   29    7   10 o   2.1410   0.5394   2.1370   0.7381   2.1450   0.7869 -0.7449000E-02 1.079000 
1 1 1   29    7   13 o   2.5320   0.6200   3.2700   0.9876   1.7950   0.7497 1.475000 1.240000 
1 1 1   29    8  -12 f   4.5990   0.4103   4.0830   0.6366   5.1160   0.5179 -1.033000 0.8206000 
1 1 1   29    8   -9 o   1.7610   0.5733   1.7650   0.7608   1.7570   0.8579 0.8339000E-02 1.147000 
1 1 1   29    8   -6 o   3.5030   0.4765   3.0570   0.7974   3.9500   0.5221 -0.8931000 0.9531000 
1 1 1   29    8   -3 o   14.820   0.2166   14.480   0.3036   15.160   0.3089 -0.6765000 0.4331000 
1 1 1   29    8    0 o   7.5820   0.1970   7.8240   0.2642   7.3400   0.2921 0.4843000 0.3939000 
1 1 1   29    8    3 o   3.6570   0.3684   3.5200   0.3820   3.7940   0.6301 -0.2736000 0.7368000 
1 1 1   29    8    6 f   4.5330   0.4072   4.7230   0.3638   4.3420   0.7287 0.3810000 0.8144000 
1 1 1   29    8    9 o   8.6800   0.2260   8.9600   0.2942   8.4000   0.3432 0.5598000 0.4520000 
1 1 1   29    8   12 o   3.1660   0.5160   3.8680   0.5738   2.4630   0.8578 1.404000 1.032000 
1 1 1   29    9  -13 o   1.0870   0.3819   1.0270   0.5126   1.1470   0.5662 -0.1199000 0.7638000 
1 1 1   29    9  -10 o   2.8810   0.5419   2.2800   0.8206   3.4810   0.7078 -1.201000 1.084000 
1 1 1   29    9   -7 f   5.7600   0.4675  ?   ?    5.7600   0.4675      ?      ? 
1 1 1   29    9   -4 o   2.2610   0.4810   1.5780   0.6662   2.9440   0.6939 -1.366000 0.9619000 
1 1 1   29    9   -1 o   6.5940   0.3077   6.5940   0.3077  ?   ?       ?      ? 
1 1 1   29    9    2 o   6.6070   0.2575   6.9990   0.3198   6.2150   0.4037 0.7840000 0.5151000 
1 1 1   29    9    5 o   7.2470   0.3122   7.4060   0.3332   7.0880   0.5281 0.3182000 0.6245000 
1 1 1   29    9    8 o   10.850   0.2143   11.040   0.2856   10.670   0.3197 0.3662000 0.4287000 
1 1 1   29    9   11 o   2.3550   0.5053   2.9220   0.6980   1.7870   0.7310 1.136000 1.011000 
1 1 1   29    9   14 o   1.4680   0.5196   1.6280   0.8175   1.3080   0.6415 0.3208000 1.039000 
1 1 1   29   10  -11 o   1.5830   0.5023   1.7020   0.7399   1.4640   0.6797 0.2374000 1.005000 
1 1 1   29   10   -8 o   2.0020   0.5557   1.8650   0.7651   2.1390   0.8061 -0.2742000 1.111000 
1 1 1   29   10   -5 o   2.0900   0.5542   1.7930   0.7470   2.3880   0.8189 -0.5943000 1.108000 
1 1 1   29   10   -2 o   8.0590   0.3611   7.6680   0.6529   8.4510   0.3087 -0.7830000 0.7222000 
1 1 1   29   10    1 o   4.4370   0.3349   4.0140   0.4358   4.8610   0.5087 -0.8472000 0.6698000 
1 1 1   29   10    4 o   3.4250   0.5732   3.9170   0.4646   2.9330   1.0480 0.9843000 1.146000 
1 1 1   29   10    7 o   4.6070   0.3200   5.1390   0.3531   4.0750   0.5338 1.065000 0.6400000 
1 1 1   29   10   10 o   4.5800   0.3715   5.0720   0.4240   4.0880   0.6103 0.9834000 0.7431000 
1 1 1   29   10   13 o   1.2570   0.4287   0.9980   0.5028   1.5170   0.6945 -0.5188000 0.8574000 
1 1 1   29   11  -12 o   1.3930   0.4653   1.4840   0.6830   1.3010   0.6320 0.1833000 0.9305000 
1 1 1   29   11   -9 o   2.3670   0.6304   2.3830   0.9836   2.3510   0.7887 0.3222000E-01 1.261000 
1 1 1   29   11   -6 o   5.7420   0.3372   5.0390   0.5550   6.4460   0.3832 -1.408000 0.6745000 
1 1 1   29   11   -3 o   6.1930   0.2530   6.3870   0.3239   5.9990   0.3888 0.3879000 0.5060000 
1 1 1   29   11    0 o   1.8020   0.4788   2.0690   0.6688   1.5350   0.6853 0.5340000 0.9575000 
1 1 1   29   11    3 o   1.7950   0.5027   1.6750   0.6614   1.9150   0.7571 -0.2393000 1.005000 
1 1 1   29   11    6 o   8.5110   0.2141   8.7140   0.2858   8.3090   0.3187 0.4056000 0.4281000 
1 1 1   29   11    9 o   6.2840   0.2716   6.7710   0.3519   5.7970   0.4137 0.9741000 0.5431000 
1 1 1   29   11   12 o   1.6800   0.5166   1.5270   0.7321   1.8320   0.7289 -0.3052000 1.033000 
1 1 1   29   12  -10 o   1.1800   0.4028   0.9875   0.4934   1.3720   0.6368 -0.3841000 0.8056000 
1 1 1   29   12   -7 o   1.3630   0.4583   1.5920   0.7325   1.1350   0.5512 0.4565000 0.9167000 
1 1 1   29   12   -4 o   2.0820   0.5224   2.1740   0.7115   1.9910   0.7651 0.1823000 1.045000 
1 1 1   29   12   -1 o   2.7550   0.4545   2.8610   0.5803   2.6500   0.6996 0.2116000 0.9089000 
1 1 1   29   12    2 o   4.1110   0.4921   4.1010   0.7565   4.1220   0.6295 -0.2156000E-01 0.9842000 
1 1 1   29   12    5 o   2.9550   0.4285   2.8600   0.6035   3.0500   0.6084 -0.1898000 0.8570000 
1 1 1   29   12    8 o   9.3020   0.2204   9.6390   0.2952   8.9650   0.3273 0.6748000 0.4407000 
1 1 1   29   12   11 o   1.5060   0.4834   1.6960   0.7270   1.3150   0.6373 0.3817000 0.9668000 
1 1 1   29   13   -8 o   1.5190   0.4870   1.5310   0.7078   1.5060   0.6690 0.2495000E-01 0.9739000 
1 1 1   29   13   -5 o   1.3980   0.4539   1.3300   0.6042   1.4660   0.6776 -0.1358000 0.9079000 
1 1 1   29   13   -2 o   2.0620   0.4785   2.2870   0.6630   1.8370   0.6903 0.4503000 0.9571000 
1 1 1   29   13    1 o   2.3650   0.5161   2.1440   0.6481   2.5870   0.8034 -0.4431000 1.032000 
1 1 1   29   13    4 o   2.1180   0.5022   2.3130   0.7226   1.9230   0.6977 0.3900000 1.004000 
1 1 1   29   13    7 o   2.1770   0.5026   2.1390   0.7057   2.2160   0.7159 -0.7754000E-01 1.005000 
1 1 1   29   13   10 o   2.8650   0.5441   2.8430   0.8229   2.8870   0.7121 -0.4403000E-01 1.088000 
1 1 1   29   14   -6 o   1.5830   0.4944   1.6910   0.7241   1.4750   0.6733 0.2159000 0.9887000 
1 1 1   29   14   -3 o   1.2430   0.4030   1.2750   0.5694   1.2110   0.5706 0.6469000E-01 0.8061000 
1 1 1   29   14    0 o   1.4740   0.4453   1.3320   0.5784   1.6150   0.6774 -0.2823000 0.8907000 
1 1 1   29   14    3 o   2.9440   0.4567   3.5530   0.4712   2.3350   0.7826 1.218000 0.9135000 
1 1 1   29   14    6 o   2.2200   0.4843   2.5890   0.6855   1.8510   0.6845 0.7375000 0.9687000 
1 1 1   29   15   -7 o   1.1800   0.4212   1.1730   0.5963   1.1880   0.5952 -0.1497000E-01 0.8425000 
1 1 1   29   15   -4 o   2.9570   0.4643   3.2550   0.5029   2.6590   0.7807 0.5961000 0.9287000 
1 1 1   29   15   -1 o   2.6070   0.4468   3.2340   0.5140   1.9800   0.7309 1.254000 0.8936000 
1 1 1   29   15    2 o   2.5840   0.4542   3.2750   0.5081   1.8920   0.7531 1.383000 0.9085000 
1 1 1   29   15    5 o   1.7410   0.4923   1.9590   0.7687   1.5230   0.6153 0.4368000 0.9847000 
1 1 1   29   16   -2 o   2.5460   0.4350   2.9930   0.5022   2.1000   0.7105 0.8927000 0.8701000 
1 1 1   29   16    1 o   2.2500   0.4581   2.4540   0.5942   2.0460   0.6972 0.4080000 0.9161000 
1 1 1   29   16    4 o   1.3300   0.4265   1.6330   0.6935   1.0280   0.4968 0.6052000 0.8531000 
1 1 1   30    1  -16 o   2.1780   0.6700   1.9560   0.8488   2.4000   1.0370 -0.4440000 1.340000 
1 1 1   30    1  -13 o   4.2890   0.5376   5.2210   0.4124   3.3570   0.9931 1.865000 1.075000 
1 1 1   30    1  -10 o   6.3370   0.3239   6.3720   0.3153   6.3010   0.5659 0.7071000E-01 0.6478000 
1 1 1   30    1   -7 o   11.880   0.2378   12.190   0.2462   11.560   0.4069 0.6296000 0.4756000 
1 1 1   30    1   -4 o   8.4370   0.3940   8.3990   0.6656   8.4740   0.4218 -0.7512000E-01 0.7880000 
1 1 1   30    1   -1 o   7.5420   0.3915   8.2030   0.4483   6.8810   0.6418 1.322000 0.7829000 
1 1 1   30    1    2 o   4.3000   0.5781   4.3210   0.9305   4.2800   0.6862 0.4018000E-01 1.156000 
1 1 1   30    1    5 o   10.490   0.2253   10.620   0.4059   10.360   0.1957 0.2642000 0.4506000 
1 1 1   30    1    8 o   3.9330   0.4524   4.1790   0.7729   3.6860   0.4704 0.4933000 0.9049000 
1 1 1   30    1   11 o   7.0710   0.3325   6.7980   0.6129   7.3450   0.2579 -0.5468000 0.6649000 
1 1 1   30    1   14 o   3.1100   0.6573   3.4680   0.9366   2.7520   0.9225 0.7163000 1.315000 
1 1 1   30    1   17 o   1.3440   0.4514   1.2770   0.6350   1.4100   0.6418 -0.1332000 0.9028000 
1 1 1   30    2  -17 o   1.3850   0.4722   1.4080   0.6662   1.3620   0.6693 0.4626000E-01 0.9444000 
1 1 1   30    2  -14 o   4.8120   0.7517   4.2090   1.3340   5.4140   0.6939 -1.205000 1.503000 
1 1 1   30    2  -11 o   4.6860   0.5574   4.2330   0.9131   5.1390   0.6396 -0.9068000 1.115000 
1 1 1   30    2   -8 o   4.5100   0.4513   3.1910   0.6912   5.8290   0.5804 -2.637000 0.9026000 
1 1 1   30    2   -5 o   7.2240   0.2792   7.0090   0.3203   7.4390   0.4573 -0.4297000 0.5583000 
1 1 1   30    2   -2 o   5.0050   0.3226   5.2020   0.1904   4.8080   0.6164 0.3940000 0.6452000 
1 1 1   30    2    1 o   14.670   0.3598   14.780   0.5911   14.560   0.4103 0.2188000 0.7196000 
1 1 1   30    2    4 o   12.770   0.2800   12.710   0.3939   12.830   0.3981 -0.1244000 0.5600000 
1 1 1   30    2    7 o   3.7850   0.4331   4.1990   0.7785   3.3700   0.3797 0.8286000 0.8661000 
1 1 1   30    2   10 o   3.4020   0.4936   3.3400   0.8817   3.4640   0.4442 -0.1241000 0.9872000 
1 1 1   30    2   13 o   2.9760   0.6085   2.8980   1.0550   3.0530   0.6064 -0.1551000 1.217000 
1 1 1   30    2   16 f   1.9190   0.5285   1.5960   0.7579   2.2410   0.7369 -0.6453000 1.057000 
1 1 1   30    3  -15 o   4.7820   0.5223   6.1080   0.4142   3.4560   0.9590 2.652000 1.045000 
1 1 1   30    3  -12 o   3.4780   0.5302   4.3360   0.4773   2.6210   0.9469 1.715000 1.060000 
1 1 1   30    3   -9 o   3.3730   0.5240   3.5920   0.4950   3.1550   0.9237 0.4370000 1.048000 
1 1 1   30    3   -6 o   3.7640   0.4608   2.6860   0.5643   4.8420   0.7285 -2.156000 0.9215000 
1 1 1   30    3   -3 o   8.8090   0.2368   7.9920   0.2181   9.6260   0.4204 -1.635000 0.4736000 
1 1 1   30    3    0 o   13.000   0.3599   12.610   0.5861   13.400   0.4179 -0.7905000 0.7198000 
1 1 1   30    3    3 o   9.7040   0.3654   9.5000   0.5929   9.9080   0.4272 -0.4074000 0.7308000 
1 1 1   30    3    6 o   6.8430   0.2799   6.9440   0.5165   6.7420   0.2159 0.2022000 0.5598000 
1 1 1   30    3    9 o   6.2010   0.2938   6.4110   0.5159   5.9910   0.2812 0.4203000 0.5876000 
1 1 1   30    3   12 o   4.5710   0.6244   3.7120   1.2000   5.4300   0.3442 -1.718000 1.249000 
1 1 1   30    3   15 o   1.3590   0.4615   1.3360   0.6764   1.3810   0.6282 -0.4470000E-01 0.9231000 
1 1 1   30    4  -16 o   1.7260   0.5785   1.5800   0.7136   1.8720   0.9108 -0.2920000 1.157000 
1 1 1   30    4  -13 o   1.7390   0.5641   1.6140   0.6893   1.8640   0.8931 -0.2503000 1.128000 
1 1 1   30    4  -10 o   9.8240   0.2956   10.060   0.3452   9.5870   0.4800 0.4729000 0.5913000 
1 1 1   30    4   -7 o   6.8740   0.2918   6.1460   0.2969   7.6030   0.5024 -1.457000 0.5836000 
1 1 1   30    4   -4 o   14.930   0.2502   14.820   0.2775   15.040   0.4164 -0.2171000 0.5004000 
1 1 1   30    4   -1 o   8.6430   0.4067   8.7780   0.4591   8.5070   0.6714 0.2711000 0.8133000 
1 1 1   30    4    2 o   4.4550   0.6048   4.3510   1.0100   4.5600   0.6654 -0.2087000 1.210000 
1 1 1   30    4    5 o   6.9040   0.2784   6.5980   0.5167   7.2110   0.2074 -0.6132000 0.5568000 
1 1 1   30    4    8 o   5.5110   0.3902  ?   ?    5.5110   0.3902      ?      ? 
1 1 1   30    4   11 o   2.3900   0.6745   2.8620   1.1610   1.9180   0.6866 0.9438000 1.349000 
1 1 1   30    4   14 o   2.1140   0.6079   1.7920   0.8214   2.4350   0.8965 -0.6437000 1.216000 
1 1 1   30    5  -14 o   2.2510   0.5582   2.6810   0.7519   1.8210   0.8253 0.8599000 1.116000 
1 1 1   30    5  -11 o   2.8480   0.5353   3.3460   0.6699   2.3500   0.8353 0.9952000 1.071000 
1 1 1   30    5   -8 o   4.4790   0.3797   4.3240   0.5547   4.6330   0.5186 -0.3091000 0.7593000 
1 1 1   30    5   -5 f   4.6140   0.3546   4.4420   0.5489   4.7850   0.4492 -0.3435000 0.7093000 
1 1 1   30    5   -2 o   3.1870   0.3687   2.9730   0.5244   3.4010   0.5184 -0.4283000 0.7373000 
1 1 1   30    5    1 o   9.9610   0.3267   9.8550   0.6103   10.070   0.2334 -0.2125000 0.6534000 
1 1 1   30    5    4 o   7.7730   0.2585   7.9530   0.4513   7.5930   0.2522 0.3598000 0.5170000 
1 1 1   30    5    7 o   2.5110   0.6015   2.9200   0.9437   2.1030   0.7460 0.8175000 1.203000 
1 1 1   30    5   10 o   2.1780   0.6202   2.2950   1.0110   2.0620   0.7184 0.2325000 1.240000 
1 1 1   30    5   13 o   2.5730   0.5990   3.7270   0.9954   1.4190   0.6667 2.308000 1.198000 
1 1 1   30    6  -15 o   2.1020   0.5396   2.5690   0.7754   1.6350   0.7507 0.9336000 1.079000 
1 1 1   30    6  -12 o   5.6900   0.3595   5.8590   0.4674   5.5200   0.5465 0.3391000 0.7191000 
1 1 1   30    6   -9 o   3.8380   0.5001   4.0760   0.7186   3.5990   0.6958 0.4773000 1.000000 
1 1 1   30    6   -6 o   3.0880   0.4748   2.7120   0.7411   3.4640   0.5937 -0.7520000 0.9496000 
1 1 1   30    6   -3 o   6.8860   0.2257   6.4850   0.3493   7.2870   0.2858 -0.8021000 0.4514000 
1 1 1   30    6    0 f   7.0010   0.1805   6.9440   0.2610   7.0580   0.2495 -0.1145000 0.3611000 
1 1 1   30    6    3 o   5.6320   0.4811   5.8320   0.9084   5.4310   0.3172 0.4005000 0.9621000 
1 1 1   30    6    6 o   7.4340   0.3050   7.5030   0.5233   7.3650   0.3133 0.1384000 0.6099000 
1 1 1   30    6    9 o   4.7050   0.4004   5.2850   0.6417   4.1240   0.4790 1.161000 0.8007000 
1 1 1   30    6   12 o   2.8670   0.6214   2.7070   1.0010   3.0270   0.7364 -0.3194000 1.243000 
1 1 1   30    6   15 o   1.8200   0.5536   1.6950   0.8027   1.9450   0.7627 -0.2499000 1.107000 
1 1 1   30    7  -13 o   2.0480   0.5642   1.6840   0.7310   2.4120   0.8595 -0.7285000 1.128000 
1 1 1   30    7  -10 o   5.1380   0.4504   4.8500   0.7393   5.4260   0.5145 -0.5758000 0.9007000 
1 1 1   30    7   -7 o   3.4530   0.4546   3.6500   0.6691   3.2560   0.6157 0.3939000 0.9093000 
1 1 1   30    7   -4 o   9.3580   0.3971   8.5460   0.7416   10.170   0.2844 -1.624000 0.7942000 
1 1 1   30    7   -1 o   9.5450   0.2082   9.4140   0.2916   9.6770   0.2974 -0.2626000 0.4165000 
1 1 1   30    7    2 o   4.3990   0.2428   4.6230   0.2981   4.1760   0.3832 0.4478000 0.4856000 
1 1 1   30    7    5 o   4.2310   0.2753   4.4790   0.3147   3.9830   0.4519 0.4964000 0.5507000 
1 1 1   30    7    8 o   4.1070   0.3857   4.5390   0.3916   3.6750   0.6647 0.8634000 0.7715000 
1 1 1   30    7   11 o   2.9540   0.6288   3.1380   1.0250   2.7690   0.7291 0.3686000 1.258000 
1 1 1   30    7   14 o   1.7240   0.5660   1.5580   0.7519   1.8900   0.8461 -0.3327000 1.132000 
1 1 1   30    8  -11 o   1.5940   0.4962   1.3870   0.6435   1.8000   0.7556 -0.4128000 0.9925000 
1 1 1   30    8   -8 o   6.0240   0.3268   5.6090   0.4822   6.4390   0.4411 -0.8297000 0.6535000 
1 1 1   30    8   -5 o   4.6150   0.4192   4.0330   0.7344   5.1970   0.4043 -1.165000 0.8383000 
1 1 1   30    8   -2 o   12.070   0.2212   12.190   0.3340   11.950   0.2900 0.2401000 0.4423000 
1 1 1   30    8    1 o   3.8580   0.3017   3.9860   0.3964   3.7290   0.4549 0.2567000 0.6034000 
1 1 1   30    8    4 o   7.9500   0.2032   8.3010   0.2665   7.6000   0.3068 0.7014000 0.4064000 
1 1 1   30    8    7 o   2.6080   0.5854   2.2850   0.9104   2.9310   0.7363 -0.6461000 1.171000 
1 1 1   30    8   10 o   4.2330   0.4100   5.1490   0.4251   3.3180   0.7011 1.831000 0.8199000 
1 1 1   30    8   13 o   1.4030   0.4845   1.4730   0.7333   1.3340   0.6334 0.1384000 0.9690000 
1 1 1   30    9  -12 o   1.2680   0.4285   1.1560   0.5599   1.3810   0.6489 -0.2251000 0.8571000 
1 1 1   30    9   -9 o   3.1670   0.6069   2.9110   0.7774   3.4230   0.9323 -0.5120000 1.214000 
1 1 1   30    9   -6 o   5.3680   0.3204   5.0880   0.4505   5.6480   0.4558 -0.5607000 0.6408000 
1 1 1   30    9   -3 o   2.2700   0.7053  ?   ?    2.2700   0.7053      ?      ? 
1 1 1   30    9    0 o   3.5460   0.3581   3.7760   0.4712   3.3170   0.5394 0.4591000 0.7162000 
1 1 1   30    9    3 o   6.6300   0.2417   7.1880   0.3017   6.0710   0.3777 1.117000 0.4834000 
1 1 1   30    9    6 o   7.8500   0.3623   7.9640   0.6472   7.7360   0.3259 0.2278000 0.7247000 
1 1 1   30    9    9 o   4.3460   0.3281   4.2730   0.4167   4.4190   0.5068 -0.1457000 0.6561000 
1 1 1   30    9   12 o   2.0070   0.5434   2.1480   0.8081   1.8650   0.7268 0.2835000 1.087000 
1 1 1   30   10  -10 o   1.4310   0.4582   1.0580   0.5247   1.8040   0.7512 -0.7458000 0.9163000 
1 1 1   30   10   -7 o   5.0150   0.3241   5.0970   0.4454   4.9330   0.4710 0.1638000 0.6483000 
1 1 1   30   10   -4 o   6.6740   0.2648   5.8580   0.4215   7.4910   0.3207 -1.632000 0.5296000 
1 1 1   30   10   -1 o   5.3950   0.3720   5.3950   0.3720  ?   ?       ?      ? 
1 1 1   30   10    2 o   2.9550   0.4813   3.1950   0.6384   2.7150   0.7205 0.4800000 0.9627000 
1 1 1   30   10    5 o   6.6670   0.2243   6.9800   0.2889   6.3550   0.3431 0.6253000 0.4485000 
1 1 1   30   10    8 o   8.1480   0.2239   8.4730   0.3003   7.8240   0.3322 0.6492000 0.4478000 
1 1 1   30   10   11 o   2.8880   0.5127   2.5540   0.7829   3.2220   0.6621 -0.6682000 1.025000 
1 1 1   30   11   -8 o   1.6110   0.5176   1.5090   0.6691   1.7130   0.7899 -0.2042000 1.035000 
1 1 1   30   11   -5 o   4.0950   0.4524   3.9410   0.6863   4.2490   0.5897 -0.3074000 0.9049000 
1 1 1   30   11   -2 o   5.5820   0.2889   5.3550   0.3993   5.8090   0.4177 -0.4543000 0.5778000 
1 1 1   30   11    1 o   2.7750   0.5192   3.3370   0.5816   2.2140   0.8604 1.123000 1.038000 
1 1 1   30   11    4 o   6.1320   0.3333   5.8100   0.5719   6.4530   0.3427 -0.6430000 0.6667000 
1 1 1   30   11    7 o   8.5350   0.2191   9.0190   0.2954   8.0510   0.3236 0.9682000 0.4381000 
1 1 1   30   11   10 o   5.8480   0.2956   6.6120   0.4044   5.0840   0.4314 1.528000 0.5913000 
1 1 1   30   12   -9 o   1.7960   0.5215   1.5760   0.7046   2.0160   0.7689 -0.4399000 1.043000 
1 1 1   30   12   -6 o   2.3690   0.5143   2.3750   0.7091   2.3640   0.7452 0.1094000E-01 1.029000 
1 1 1   30   12   -3 o   2.5880   0.4861   2.5530   0.6944   2.6230   0.6806 -0.7075000E-01 0.9723000 
1 1 1   30   12    0 o   1.3890   0.4380   1.2980   0.5884   1.4790   0.6489 -0.1807000 0.8760000 
1 1 1   30   12    3 o   1.4510   0.4726   1.4950   0.7056   1.4070   0.6291 0.8859000E-01 0.9453000 
1 1 1   30   12    6 o   4.0770   0.3117   4.1150   0.4305   4.0400   0.4508 0.7422000E-01 0.6233000 
1 1 1   30   12    9 o   4.8780   0.3278   5.6510   0.4357   4.1060   0.4898 1.545000 0.6555000 
1 1 1   30   13   -7 o   1.1880   0.4080   1.1150   0.5372   1.2610   0.6143 -0.1462000 0.8160000 
1 1 1   30   13   -4 f   1.2380   0.4069   1.3060   0.5948   1.1710   0.5556 0.1349000 0.8139000 
1 1 1   30   13   -1 o   2.1670   0.4821   2.4290   0.5982   1.9050   0.7561 0.5244000 0.9642000 
1 1 1   30   13    2 o   1.9810   0.4720   2.4430   0.6844   1.5180   0.6501 0.9245000 0.9439000 
1 1 1   30   13    5 o   3.0710   0.4024   3.3040   0.5382   2.8390   0.5983 0.4647000 0.8048000 
1 1 1   30   13    8 o   3.5210   0.4057   4.2730   0.5193   2.7680   0.6234 1.505000 0.8114000 
1 1 1   30   14   -5 o   3.6430   0.4447   3.1830   0.6633   4.1030   0.5925 -0.9196000 0.8894000 
1 1 1   30   14   -2 o   1.7040   0.4541   1.8970   0.6335   1.5110   0.6509 0.3861000 0.9083000 
1 1 1   30   14    1 o   4.5330   0.3024   4.7150   0.4050   4.3510   0.4490 0.3639000 0.6047000 
1 1 1   30   14    4 o   2.0250   0.4761   2.1410   0.6880   1.9100   0.6582 0.2318000 0.9521000 
1 1 1   30   15   -3 o   1.1280   0.3821   1.0340   0.4991   1.2220   0.5787 -0.1875000 0.7642000 
1 1 1   30   15    0 o   2.5050   0.4771   2.0420   0.6631   2.9680   0.6862 -0.9260000 0.9543000 
1 1 1   30   15    3 o   1.4910   0.4430   1.5030   0.6265   1.4790   0.6266 0.2414000E-01 0.8860000 
1 1 1   31    1  -15 o   4.0850   0.5536   4.0850   0.5536  ?   ?       ?      ? 
1 1 1   31    1  -12 f   6.6530   0.3484   7.2240   0.3211   6.0830   0.6184 1.140000 0.6968000 
1 1 1   31    1   -9 o   1.4950   0.4846   1.1090   0.5267   1.8820   0.8135 -0.7730000 0.9691000 
1 1 1   31    1   -6 o   6.5920   0.2845   6.3050   0.2597   6.8800   0.5062 -0.5752000 0.5690000 
1 1 1   31    1   -3 o   8.1760   0.2505   8.3810   0.2088   7.9700   0.4554 0.4106000 0.5010000 
1 1 1   31    1    0 o   17.180   0.3022   17.010   0.4276   17.340   0.4271 -0.3323000 0.6043000 
1 1 1   31    1    3 o   15.200   0.2921   15.180   0.4108   15.230   0.4155 -0.4543000E-01 0.5842000 
1 1 1   31    1    6 o   9.5590   0.2364   9.6050   0.4239   9.5140   0.2092 0.9168000E-01 0.4727000 
1 1 1   31    1    9 o   2.3420   0.5449   2.4300   0.9232   2.2550   0.5789 0.1748000 1.090000 
1 1 1   31    1   12 o   6.6750   0.2956  ?   ?    6.6750   0.2956      ?      ? 
1 1 1   31    1   15 o   1.4610   0.4856   1.6930   0.7818   1.2290   0.5761 0.4639000 0.9711000 
1 1 1   31    2  -16 f   1.8280   0.5766   1.9270   0.8280   1.7290   0.8026 0.1980000 1.153000 
1 1 1   31    2  -13 o   6.7740   0.3673   7.3700   0.3590   6.1790   0.6410 1.190000 0.7346000 
1 1 1   31    2  -10 o   6.9920   0.3226   7.1320   0.3135   6.8520   0.5638 0.2804000 0.6452000 
1 1 1   31    2   -7 o   3.7820   0.4427   3.0670   0.5201   4.4980   0.7164 -1.431000 0.8853000 
1 1 1   31    2   -4 o   2.5160   0.5054   2.5830   0.4926   2.4500   0.8826 0.1328000 1.011000 
1 1 1   31    2   -1 o   7.9740   0.3294   8.3610   0.4525   7.5870   0.4788 0.7737000 0.6588000 
1 1 1   31    2    2 o   8.1880   0.3166   8.0560   0.4367   8.3200   0.4586 -0.2647000 0.6332000 
1 1 1   31    2    5 o   4.3290   0.4208   3.9510   0.8141   4.7070   0.2133 -0.7561000 0.8416000 
1 1 1   31    2    8 o   4.1930   0.4192   4.4300   0.7177   3.9560   0.4335 0.4735000 0.8384000 
1 1 1   31    2   11 o   10.020   0.2753   10.080   0.4902   9.9550   0.2506 0.1273000 0.5505000 
1 1 1   31    2   14 o   2.4130   0.5515   1.6310   0.8107   3.1940   0.7478 -1.563000 1.103000 
1 1 1   31    3  -14 o   1.9450   0.5719   1.9710   0.7660   1.9190   0.8493 0.5254000E-01 1.144000 
1 1 1   31    3  -11 o   5.2340   0.3910   5.2380   0.3993   5.2300   0.6723 0.7335000E-02 0.7819000 
1 1 1   31    3   -8 o   5.3470   0.3686   5.3330   0.3381   5.3610   0.6550 -0.2837000E-01 0.7372000 
1 1 1   31    3   -5 o   5.4360   0.3504   5.1380   0.3515   5.7340   0.6063 -0.5964000 0.7008000 
1 1 1   31    3   -2 f   9.4380   0.2333   9.4630   0.1860   9.4130   0.4280 0.5026000E-01 0.4667000 
1 1 1   31    3    1 o   11.020   0.2837   10.640   0.4025   11.410   0.3999 -0.7762000 0.5674000 
1 1 1   31    3    4 o   3.3790   0.5772   2.6900   0.8917   4.0680   0.7333 -1.379000 1.154000 
1 1 1   31    3    7 o   9.6670   0.2540   9.4370   0.4589   9.8970   0.2179 -0.4595000 0.5080000 
1 1 1   31    3   10 o   7.0380   0.3045   6.6740   0.5474   7.4020   0.2669 -0.7283000 0.6090000 
1 1 1   31    3   13 o   3.8620   0.5468   3.8500   0.9552   3.8750   0.5323 -0.2540000E-01 1.094000 
1 1 1   31    4  -15 o   1.4770   0.5067   1.3630   0.6300   1.5920   0.7937 -0.2286000 1.013000 
1 1 1   31    4  -12 o   3.0440   0.6199   3.5510   0.5722   2.5380   1.1000 1.013000 1.240000 
1 1 1   31    4   -9 o   3.4450   0.5420   3.3550   0.5575   3.5350   0.9296 -0.1798000 1.084000 
1 1 1   31    4   -6 o   1.9760   0.5019   2.2510   0.6276   1.7010   0.7834 0.5501000 1.004000 
1 1 1   31    4   -3 o   8.6230   0.2508   8.2560   0.2101   8.9900   0.4555 -0.7341000 0.5016000 
1 1 1   31    4    0 o   18.830   0.3203   18.880   0.4521   18.780   0.4538 0.1019000 0.6405000 
1 1 1   31    4    3 o   4.2630   0.5250   3.5970   0.8374   4.9290   0.6334 -1.332000 1.050000 
1 1 1   31    4    6 o   2.3360   0.5327   2.7630   0.9145   1.9090   0.5464 0.8541000 1.065000 
1 1 1   31    4    9 o   2.3260   0.5531   2.1870   0.9032   2.4650   0.6388 -0.2783000 1.106000 
1 1 1   31    4   12 o   2.9550   0.5663   2.5020   0.9813   3.4080   0.5655 -0.9056000 1.133000 
1 1 1   31    4   15 o   2.0250   0.5769   1.9290   0.8640   2.1220   0.7649 -0.1928000 1.154000 
1 1 1   31    5  -13 o   3.7950   0.5205   4.9860   0.4376   2.6040   0.9445 2.383000 1.041000 
1 1 1   31    5  -10 o   4.7550   0.6847   5.9760   0.5233   3.5350   1.2650 2.442000 1.369000 
1 1 1   31    5   -7 o   6.9180   0.2507   7.1210   0.3326   6.7150   0.3752 0.4067000 0.5014000 
1 1 1   31    5   -4 o   4.5680   0.4158   4.0980   0.5128   5.0390   0.6548 -0.9418000 0.8317000 
1 1 1   31    5   -1 o   7.5790   0.1567   7.2030   0.1756   7.9550   0.2597 -0.7513000 0.3134000 
1 1 1   31    5    2 o   4.8860   0.4814   5.0170   0.6320   4.7560   0.7264 0.2612000 0.9628000 
1 1 1   31    5    5 o   4.2450   0.3724   4.4870   0.6747   4.0030   0.3155 0.4837000 0.7448000 
1 1 1   31    5    8 o   4.2820   0.5755   3.7360   1.0630   4.8290   0.4411 -1.093000 1.151000 
1 1 1   31    5   11 o   5.0300   0.4305   5.7600   0.7302   4.3010   0.4561 1.459000 0.8609000 
1 1 1   31    5   14 o   1.4350   0.4874   1.3540   0.6876   1.5160   0.6910 -0.1619000 0.9749000 
1 1 1   31    6  -14 o   1.3280   0.4596   1.4080   0.6739   1.2470   0.6252 0.1610000 0.9192000 
1 1 1   31    6  -11 o   2.2670   0.5846   1.9390   0.7694   2.5960   0.8805 -0.6568000 1.169000 
1 1 1   31    6   -8 o   7.1280   0.4052  ?   ?    7.1280   0.4052      ?      ? 
1 1 1   31    6   -5 o   3.0860   0.4784   3.0320   0.6957   3.1390   0.6568 -0.1077000 0.9568000 
1 1 1   31    6   -2 o   8.6000   0.1894   8.3770   0.2648   8.8230   0.2709 -0.4467000 0.3788000 
1 1 1   31    6    1 o   5.6440   0.2947   5.7530   0.5410   5.5360   0.2339 0.2176000 0.5894000 
1 1 1   31    6    4 o   3.4190   0.2958   3.6410   0.3216   3.1960   0.4967 0.4452000 0.5917000 
1 1 1   31    6    7 o   6.0870   0.4190   6.7150   0.7330   5.4600   0.4060 1.255000 0.8379000 
1 1 1   31    6   10 o   1.6980   0.5345   1.8350   0.8386   1.5620   0.6629 0.2723000 1.069000 
1 1 1   31    6   13 o   1.5620   0.5344   1.6120   0.7780   1.5120   0.7327 0.1002000 1.069000 
1 1 1   31    7  -12 o   1.7420   0.5313   1.5870   0.6979   1.8980   0.8012 -0.3111000 1.063000 
1 1 1   31    7   -9 o   2.8790   0.5695   3.0740   0.7602   2.6850   0.8482 0.3885000 1.139000 
1 1 1   31    7   -6 o   1.5160   0.4757   1.6440   0.7231   1.3880   0.6182 0.2567000 0.9513000 
1 1 1   31    7   -3 o   3.4040   0.5175   3.6120   0.4914   3.1950   0.9110 0.4169000 1.035000 
1 1 1   31    7    0 f   8.4730   0.1833   8.3550   0.2535   8.5900   0.2648 -0.2355000 0.3666000 
1 1 1   31    7    3 f   6.0410   0.2015   6.5200   0.2257   5.5620   0.3338 0.9580000 0.4029000 
1 1 1   31    7    6 o   3.2110   0.4159   3.7460   0.4202   2.6760   0.7180 1.070000 0.8319000 
1 1 1   31    7    9 o   2.5430   0.5976   2.4470   0.9337   2.6390   0.7461 -0.1917000 1.195000 
1 1 1   31    7   12 o   1.7610   0.5626   2.0730   0.9173   1.4480   0.6517 0.6251000 1.125000 
1 1 1   31    8  -10 o   2.0740   0.5610   1.7720   0.7844   2.3750   0.8022 -0.6032000 1.122000 
1 1 1   31    8   -7 o   8.6080   0.2358   8.0340   0.3436   9.1820   0.3231 -1.148000 0.4717000 
1 1 1   31    8   -4 o   8.2640   0.2926   8.5120   0.4722   8.0160   0.3458 0.4958000 0.5853000 
1 1 1   31    8   -1 o   7.5740   0.2026   7.5720   0.2846   7.5760   0.2885 -0.3398000E-02 0.4053000 
1 1 1   31    8    2 o   8.2860   0.1970   8.4210   0.2690   8.1520   0.2880 0.2690000 0.3941000 
1 1 1   31    8    5 o   5.4060   0.2511   5.8340   0.2827   4.9780   0.4151 0.8563000 0.5022000 
1 1 1   31    8    8 o   4.1550   0.3363   4.2870   0.4111   4.0230   0.5324 0.2635000 0.6727000 
1 1 1   31    8   11 o   2.4530   0.6276   2.5540   1.0080   2.3510   0.7472 0.2027000 1.255000 
1 1 1   31    9  -11 o   1.2620   0.4265   1.2580   0.5999   1.2660   0.6064 -0.8340000E-02 0.8530000 
1 1 1   31    9   -8 o   3.1470   0.5128   3.2490   0.7010   3.0450   0.7485 0.2044000 1.026000 
1 1 1   31    9   -5 o   9.9600   0.2151   9.5830   0.3052   10.340   0.3033 -0.7542000 0.4303000 
1 1 1   31    9   -2 o   1.8340   0.5874   1.2650   0.5679   2.4030   1.0280 -1.137000 1.175000 
1 1 1   31    9    1 o   3.9570   0.3293   3.5500   0.4064   4.3640   0.5183 -0.8138000 0.6586000 
1 1 1   31    9    4 o   5.5160   0.2400   6.1440   0.2871   4.8890   0.3846 1.255000 0.4799000 
1 1 1   31    9    7 o   1.7020   0.4599   1.9580   0.6575   1.4460   0.6432 0.5120000 0.9198000 
1 1 1   31    9   10 o   2.8620   0.5365   3.4130   0.7111   2.3110   0.8036 1.103000 1.073000 
1 1 1   31   10   -9 o   1.3030   0.4420   1.4260   0.6735   1.1810   0.5725 0.2445000 0.8839000 
1 1 1   31   10   -6 o   2.9080   0.4914   2.4250   0.7305   3.3900   0.6576 -0.9646000 0.9828000 
1 1 1   31   10   -3 o   6.5850   0.2260   6.2410   0.3189   6.9290   0.3203 -0.6886000 0.4520000 
1 1 1   31   10    0 o   2.3030   0.4574   2.2980   0.6212   2.3080   0.6716 -0.9672000E-02 0.9148000 
1 1 1   31   10    3 o   3.6920   0.3865   4.2060   0.3751   3.1780   0.6760 1.028000 0.7731000 
1 1 1   31   10    6 o   1.7720   0.5295   1.6850   0.8010   1.8590   0.6927 -0.1744000 1.059000 
1 1 1   31   10    9 o   5.4850   0.3984   5.0050   0.7096   5.9650   0.3623 -0.9600000 0.7967000 
1 1 1   31   11   -7 o   1.4690   0.4551   1.2270   0.5746   1.7100   0.7059 -0.4822000 0.9102000 
1 1 1   31   11   -4 o   2.1230   0.4808   2.2180   0.6489   2.0280   0.7096 0.1898000 0.9616000 
1 1 1   31   11   -1 o   3.7070   0.4888   3.5610   0.8291   3.8530   0.5180 -0.2917000 0.9776000 
1 1 1   31   11    2 o   2.5360   0.5395   2.6070   0.6370   2.4640   0.8708 0.1430000 1.079000 
1 1 1   31   11    5 o   4.0410   0.4148   4.6520   0.6564   3.4300   0.5073 1.222000 0.8296000 
1 1 1   31   11    8 o   2.0040   0.4927   2.3280   0.7207   1.6800   0.6720 0.6479000 0.9854000 
1 1 1   31   12   -5 o   1.3510   0.4369   1.1520   0.5399   1.5500   0.6870 -0.3974000 0.8738000 
1 1 1   31   12   -2 o   2.1330   0.4476   2.4410   0.5762   1.8260   0.6851 0.6152000 0.8952000 
1 1 1   31   12    1 o   1.9480   0.5371   2.0440   0.8256   1.8510   0.6874 0.1932000 1.074000 
1 1 1   31   12    4 o   2.1820   0.5188   2.0030   0.8176   2.3610   0.6390 -0.3576000 1.038000 
1 1 1   31   12    7 o   2.2620   0.4627   2.8380   0.6632   1.6860   0.6453 1.152000 0.9253000 
1 1 1   31   13   -3 o   1.8930   0.4706   1.7790   0.6407   2.0070   0.6895 -0.2281000 0.9412000 
1 1 1   31   13    0 o   2.9290   0.4091   2.5560   0.5773   3.3020   0.5798 -0.7457000 0.8182000 
1 1 1   31   13    3 o   1.8930   0.4521   2.3630   0.6680   1.4220   0.6094 0.9411000 0.9042000 
1 1 1   31   14   -1 o   2.6130   0.4389   2.7230   0.5169   2.5030   0.7096 0.2198000 0.8779000 
1 1 1   31   14    2 o   1.5650   0.4037   2.1680   0.6472   0.9626   0.4827 1.205000 0.8073000 
1 1 1   32    1  -14 o   3.2560   0.6766   3.2560   0.6766  ?   ?       ?      ? 
1 1 1   32    1  -11 o   2.1210   0.5801   2.3420   0.7963   1.9000   0.8439 0.4416000 1.160000 
1 1 1   32    1   -8 o   3.7690   0.4752   3.3830   0.5019   4.1560   0.8071 -0.7729000 0.9504000 
1 1 1   32    1   -5 o   11.350   0.2571   11.350   0.2998   11.340   0.4177 0.7149000E-02 0.5141000 
1 1 1   32    1   -2 o   6.8320   0.3442   6.8050   0.4906   6.8590   0.4829 -0.5485000E-01 0.6884000 
1 1 1   32    1    1 o   13.670   0.2920   13.470   0.4172   13.860   0.4087 -0.3911000 0.5840000 
1 1 1   32    1    4 o   8.3280   0.3066   8.3990   0.4300   8.2580   0.4371 0.1407000 0.6131000 
1 1 1   32    1    7 o   5.2880   0.3298   5.8840   0.5824   4.6920   0.3095 1.192000 0.6595000 
1 1 1   32    1   10 o   7.7320   0.2938   7.4810   0.5308   7.9830   0.2521 -0.5016000 0.5876000 
1 1 1   32    1   13 o   3.8840   0.6476   3.3160   1.2270   4.4520   0.4139 -1.137000 1.295000 
1 1 1   32    1   16 o   1.7860   0.5953   1.8710   0.9050   1.7010   0.7736 0.1702000 1.191000 
1 1 1   32    2  -15 f   1.2350   0.4300   1.2220   0.5936   1.2480   0.6222 -0.2627000E-01 0.8599000 
1 1 1   32    2  -12 o   3.3420   0.5795   3.0060   0.7313   3.6790   0.8992 -0.6722000 1.159000 
1 1 1   32    2   -9 o   1.6680   0.4833   1.9950   0.7051   1.3420   0.6610 0.6532000 0.9665000 
1 1 1   32    2   -6 o   8.4280   0.2667   8.2880   0.2459   8.5680   0.4734 -0.2795000 0.5334000 
1 1 1   32    2   -3 o   9.4340   0.2359   9.1530   0.2053   9.7160   0.4248 -0.5625000 0.4718000 
1 1 1   32    2    0 o   4.8700   0.4733   4.1460   0.7411   5.5940   0.5889 -1.448000 0.9466000 
1 1 1   32    2    3 o   6.5130   0.3834   7.0630   0.4967   5.9630   0.5842 1.100000 0.7668000 
1 1 1   32    2    6 o   4.8220   0.4018   4.1340   0.7681   5.5090   0.2360 -1.376000 0.8036000 
1 1 1   32    2    9 f   5.6100   0.3571   5.6190   0.6523   5.6020   0.2907 0.1618000E-01 0.7141000 
1 1 1   32    2   12 o   3.2350   0.5679   2.7740   1.0330   3.6960   0.4732 -0.9226000 1.136000 
1 1 1   32    2   15 o   1.3360   0.4597   1.5540   0.7442   1.1180   0.5397 0.4356000 0.9193000 
1 1 1   32    3  -13 o   1.5850   0.5006   1.6520   0.6940   1.5180   0.7216 0.1336000 1.001000 
1 1 1   32    3  -10 o   6.8390   0.4137   6.6840   0.6069   6.9940   0.5625 -0.3095000 0.8275000 
1 1 1   32    3   -7 o   1.5020   0.4877   1.2390   0.5620   1.7650   0.7972 -0.5256000 0.9754000 
1 1 1   32    3   -4 o   5.8290   0.3129   5.5590   0.2657   6.0990   0.5667 -0.5399000 0.6259000 
1 1 1   32    3   -1 f   11.790   0.2940   11.640   0.4159   11.950   0.4158 -0.3119000 0.5881000 
1 1 1   32    3    2 o   7.3890   0.3508   7.6850   0.4769   7.0920   0.5145 0.5928000 0.7015000 
1 1 1   32    3    5 o   7.0530   0.2844   6.8930   0.5369   7.2130   0.1877 -0.3202000 0.5688000 
1 1 1   32    3    8 o   2.6560   0.6071  ?   ?    2.6560   0.6071      ?      ? 
1 1 1   32    3   11 o   3.2040   0.5727   3.2290   1.0140   3.1780   0.5318 0.5046000E-01 1.145000 
1 1 1   32    3   14 o   2.9520   0.6441   2.6370   1.0200   3.2660   0.7872 -0.6293000 1.288000 
1 1 1   32    4  -14 o   1.1320   0.4026   1.0760   0.5271   1.1880   0.6086 -0.1117000 0.8051000 
1 1 1   32    4  -11 o   2.9620   0.6118   3.4140   0.5642   2.5110   1.0860 0.9030000 1.224000 
1 1 1   32    4   -8 o   5.8740   0.3524   6.0310   0.3220   5.7170   0.6269 0.3136000 0.7047000 
1 1 1   32    4   -5 o   3.2700   0.5439   2.9710   0.6021   3.5700   0.9059 -0.5991000 1.088000 
1 1 1   32    4   -2 o   2.5120   0.4729   2.6400   0.3448   2.3840   0.8807 0.2562000 0.9458000 
1 1 1   32    4    1 f   11.330   0.2935   11.290   0.4193   11.370   0.4108 -0.7651000E-01 0.5870000 
1 1 1   32    4    4 o   7.1630   0.3559   7.0110   0.5068   7.3150   0.5000 -0.3041000 0.7119000 
1 1 1   32    4    7 o   6.7990   0.2969   6.7950   0.5436   6.8020   0.2388 -0.7816000E-02 0.5937000 
1 1 1   32    4   10 o   2.2480   0.5495   2.1200   0.8736   2.3760   0.6669 -0.2561000 1.099000 
1 1 1   32    4   13 o   3.3830   0.6455   2.7360   1.1870   4.0300   0.5065 -1.295000 1.291000 
1 1 1   32    5  -12 o   2.7890   0.6026   2.7880   0.7376   2.7910   0.9531 -0.2786000E-02 1.205000 
1 1 1   32    5   -9 o   3.1530   0.5273   4.2650   0.4288   2.0400   0.9634 2.225000 1.055000 
1 1 1   32    5   -6 o   3.0830   0.5355   3.0250   0.5270   3.1410   0.9322 -0.1162000 1.071000 
1 1 1   32    5   -3 o   4.0580   0.4910   5.0650   0.2578   3.0510   0.9476 2.014000 0.9821000 
1 1 1   32    5    0 o   4.3840   0.5314   4.2900   0.7821   4.4780   0.7196 -0.1878000 1.063000 
1 1 1   32    5    3 o   2.4210   0.6400   2.4540   0.8950   2.3890   0.9150 0.6546000E-01 1.280000 
1 1 1   32    5    6 o   11.910   0.3268   11.200   0.6110   12.610   0.2320 -1.404000 0.6535000 
1 1 1   32    5    9 o   1.8180   0.5215   1.8040   0.8161   1.8310   0.6495 -0.2716000E-01 1.043000 
1 1 1   32    5   12 o   3.9390   0.5847   3.2620   1.0570   4.6160   0.4999 -1.354000 1.169000 
1 1 1   32    6  -10 o   2.0960   0.5899   1.6580   0.7675   2.5330   0.8959 -0.8751000 1.180000 
1 1 1   32    6   -7 o   2.3720   0.6002   2.2520   0.8093   2.4930   0.8866 -0.2417000 1.200000 
1 1 1   32    6   -4 o   3.0990   0.5796   2.9610   0.6718   3.2360   0.9447 -0.2751000 1.159000 
1 1 1   32    6   -1 o   4.8270   0.2108   4.4540   0.2919   5.1990   0.3043 -0.7450000 0.4217000 
1 1 1   32    6    2 o   3.8420   0.4068   4.2130   0.7527   3.4720   0.3087 0.7407000 0.8135000 
1 1 1   32    6    5 o   5.1620   0.4339   5.4700   0.8221   4.8540   0.2775 0.6161000 0.8677000 
1 1 1   32    6    8 o   4.3280   0.4813   4.5620   0.7976   4.0950   0.5390 0.4679000 0.9626000 
1 1 1   32    6   11 o   1.3150   0.4435   1.2640   0.6330   1.3670   0.6213 -0.1030000 0.8870000 
1 1 1   32    7  -11 o   2.2160   0.5549   1.7240   0.7149   2.7070   0.8489 -0.9832000 1.110000 
1 1 1   32    7   -8 o   4.5970   0.3968   3.6500   0.6357   5.5430   0.4752 -1.893000 0.7937000 
1 1 1   32    7   -5 f   3.5370   0.4094   3.3130   0.6240   3.7620   0.5301 -0.4494000 0.8188000 
1 1 1   32    7   -2 o   2.7810   0.4007   2.9030   0.5298   2.6580   0.6014 0.2459000 0.8014000 
1 1 1   32    7    1 o   6.8380   0.3559   6.7290   0.6605   6.9460   0.2656 -0.2164000 0.7119000 
1 1 1   32    7    4 o   3.5740   0.3150   3.8670   0.3136   3.2810   0.5463 0.5863000 0.6299000 
1 1 1   32    7    7 o   2.4470   0.6490   2.6860   0.9690   2.2090   0.8637 0.4769000 1.298000 
1 1 1   32    7   10 o   1.5410   0.5048   1.7210   0.8039   1.3620   0.6108 0.3589000 1.010000 
1 1 1   32    8   -9 o   1.8990   0.5737   1.7220   0.7331   2.0760   0.8827 -0.3544000 1.147000 
1 1 1   32    8   -6 o   5.3400   0.3030   4.8930   0.4624   5.7880   0.3918 -0.8949000 0.6061000 
1 1 1   32    8   -3 o   1.6990   0.4747   2.0010   0.6700   1.3980   0.6727 0.6029000 0.9495000 
1 1 1   32    8    0 o   1.8640   0.4588   1.7850   0.6161   1.9430   0.6799 -0.1578000 0.9175000 
1 1 1   32    8    3 o   6.8620   0.2052   7.4490   0.2522   6.2740   0.3239 1.175000 0.4105000 
1 1 1   32    8    6 o   3.7140   0.3368   4.1090   0.3697   3.3190   0.5631 0.7901000 0.6736000 
1 1 1   32    8    9 o   2.4230   0.5105   2.3530   0.7049   2.4940   0.7386 -0.1409000 1.021000 
1 1 1   32    9  -10 o   1.2210   0.4409   1.3580   0.6820   1.0850   0.5591 0.2733000 0.8819000 
1 1 1   32    9   -7 o   5.3090   0.3022   5.0220   0.4228   5.5960   0.4319 -0.5740000 0.6044000 
1 1 1   32    9   -4 o   3.7130   0.3400   3.5910   0.4671   3.8340   0.4941 -0.2435000 0.6800000 
1 1 1   32    9   -1 o   6.8470   0.2035   7.0050   0.2713   6.6900   0.3034 0.3151000 0.4070000 
1 1 1   32    9    2 o   4.0240   0.3063   4.5090   0.3481   3.5390   0.5040 0.9708000 0.6125000 
1 1 1   32    9    5 o   1.7250   0.4467   1.5260   0.6081   1.9240   0.6545 -0.3982000 0.8934000 
1 1 1   32    9    8 f   1.0470   0.3597   0.9664   0.4751   1.1280   0.5402 -0.1620000 0.7194000 
1 1 1   32   10   -8 o   3.9530   0.3792   3.4060   0.5661   4.5010   0.5046 -1.095000 0.7583000 
1 1 1   32   10   -5 o   5.3880   0.2716   4.8460   0.3820   5.9300   0.3862 -1.084000 0.5432000 
1 1 1   32   10   -2 o   2.1500   0.5449   2.2400   0.8568   2.0600   0.6733 0.1806000 1.090000 
1 1 1   32   10    1 o   2.1860   0.4788   2.6300   0.5691   1.7420   0.7701 0.8884000 0.9575000 
1 1 1   32   10    4 o   1.2940   0.3996   1.4900   0.6078   1.0980   0.5189 0.3919000 0.7991000 
1 1 1   32   10    7 o   5.1130   0.2934   5.7300   0.3694   4.4950   0.4560 1.235000 0.5868000 
1 1 1   32   11   -6 o   4.2800   0.3362   4.0980   0.4692   4.4610   0.4816 -0.3636000 0.6723000 
1 1 1   32   11   -3 o   1.2220   0.3912   1.1860   0.5282   1.2570   0.5772 -0.7157000E-01 0.7824000 
1 1 1   32   11    0 o   6.1050   0.3166   6.6780   0.2803   5.5320   0.5678 1.146000 0.6332000 
1 1 1   32   11    3 o   1.6370   0.5243   1.3250   0.5870   1.9500   0.8690 -0.6243000 1.049000 
1 1 1   32   11    6 o   3.8990   0.3332   4.4620   0.4661   3.3360   0.4763 1.126000 0.6664000 
1 1 1   32   12   -4 o   1.3440   0.4130   1.2920   0.5545   1.3960   0.6122 -0.1045000 0.8260000 
1 1 1   32   12   -1 o   6.1830   0.2283   6.1020   0.2804   6.2640   0.3603 -0.1625000 0.4566000 
1 1 1   32   12    2 o   2.6370   0.4778   1.8540   0.8205   3.4200   0.4900 -1.566000 0.9557000 
1 1 1   32   12    5 o   1.5540   0.4675   1.2750   0.6476   1.8330   0.6745 -0.5573000 0.9351000 
1 1 1   33    1  -13 o   2.0380   0.7469   2.0380   0.7469  ?   ?       ?      ? 
1 1 1   33    1  -10 o   2.6260   0.5348   3.1350   0.5930   2.1170   0.8902 1.019000 1.070000 
1 1 1   33    1   -7 o   4.3720   0.4392   4.2750   0.3698   4.4690   0.7968 -0.1943000 0.8784000 
1 1 1   33    1   -4 o   1.3830   0.4512   1.1710   0.5211   1.5950   0.7366 -0.4247000 0.9023000 
1 1 1   33    1   -1 f   9.5050   0.3061   9.1060   0.4402   9.9040   0.4255 -0.7979000 0.6122000 
1 1 1   33    1    2 o   2.7270   0.6213   2.2440   0.8659   3.2110   0.8912 -0.9663000 1.243000 
1 1 1   33    1    5 o   7.0770   0.2586   7.2390   0.4898   6.9140   0.1664 0.3253000 0.5173000 
1 1 1   33    1    8 f   9.0500   0.2817   9.3350   0.4749   8.7650   0.3032 0.5703000 0.5634000 
1 1 1   33    1   11 o   2.1260   0.5959   2.3470   0.9873   1.9040   0.6674 0.4428000 1.192000 
1 1 1   33    1   14 o   1.7050   0.5390   1.5860   0.7653   1.8250   0.7592 -0.2394000 1.078000 
1 1 1   33    2  -14 o   2.7990   0.5670   3.5490   0.6965   2.0500   0.8949 1.499000 1.134000 
1 1 1   33    2  -11 o   4.4520   0.5252   5.4190   0.4160   3.4860   0.9646 1.933000 1.050000 
1 1 1   33    2   -8 o   4.5470   0.4377   4.7740   0.3643   4.3210   0.7960 0.4523000 0.8754000 
1 1 1   33    2   -5 o   8.4990   0.3522   8.2410   0.5206   8.7570   0.4746 -0.5157000 0.7045000 
1 1 1   33    2   -2 o   14.490   0.3016   14.390   0.4283   14.590   0.4247 -0.1976000 0.6032000 
1 1 1   33    2    1 o   10.050   0.3060   9.9810   0.4459   10.120   0.4192 -0.1407000 0.6120000 
1 1 1   33    2    4 o   12.810   0.2993   12.700   0.4259   12.920   0.4207 -0.2211000 0.5986000 
1 1 1   33    2    7 o   5.0460   0.3706   5.1930   0.6859   4.8990   0.2811 0.2942000 0.7412000 
1 1 1   33    2   10 o   1.5690   0.5005   1.8760   0.8263   1.2620   0.5650 0.6142000 1.001000 
1 1 1   33    2   13 o   1.6880   0.5232   1.6720   0.8026   1.7050   0.6714 -0.3281000E-01 1.046000 
1 1 1   33    3  -12 o   1.5440   0.4999   1.4690   0.6534   1.6200   0.7566 -0.1514000 0.9997000 
1 1 1   33    3   -9 o   2.3390   0.5411   2.7700   0.6728   1.9070   0.8477 0.8624000 1.082000 
1 1 1   33    3   -6 o   8.1880   0.3016   8.6880   0.2893   7.6880   0.5293 1.000000 0.6032000 
1 1 1   33    3   -3 o   7.4460   0.2718   7.2750   0.2093   7.6160   0.5017 -0.3409000 0.5436000 
1 1 1   33    3    0 o   10.330   0.3021   10.370   0.4263   10.280   0.4283 0.9393000E-01 0.6043000 
1 1 1   33    3    3 o   6.4540   0.3840   6.8430   0.5188   6.0640   0.5663 0.7796000 0.7680000 
1 1 1   33    3    6 o   8.0380   0.2677   8.0430   0.4945   8.0330   0.2052 0.1036000E-01 0.5354000 
1 1 1   33    3    9 o   2.4600   0.5127   1.9830   0.8644   2.9370   0.5517 -0.9543000 1.025000 
1 1 1   33    3   12 o   1.5250   0.5184   1.7140   0.8469   1.3370   0.5982 0.3771000 1.037000 
1 1 1   33    4  -13 o   1.2970   0.4469   1.2450   0.5846   1.3500   0.6762 -0.1051000 0.8939000 
1 1 1   33    4  -10 o   2.1200   0.5908   2.2140   0.7815   2.0250   0.8861 0.1890000 1.182000 
1 1 1   33    4   -7 o   4.6480   0.4442   5.0010   0.3393   4.2940   0.8211 0.7075000 0.8885000 
1 1 1   33    4   -4 o   2.4450   0.5325   2.4450   0.5325  ?   ?       ?      ? 
1 1 1   33    4   -1 o   5.7960   0.4087   5.9510   0.5870   5.6400   0.5690 0.3112000 0.8175000 
1 1 1   33    4    2 o   5.9470   0.4129   5.8730   0.6095   6.0210   0.5573 -0.1481000 0.8259000 
1 1 1   33    4    5 o   4.3740   0.4327   4.1670   0.8377   4.5810   0.2174 -0.4136000 0.8655000 
1 1 1   33    4    8 o   2.5740   0.5734   2.4550   0.9577   2.6930   0.6308 -0.2381000 1.147000 
1 1 1   33    4   11 o   1.6510   0.5267   1.7930   0.8282   1.5080   0.6511 0.2856000 1.053000 
1 1 1   33    5  -11 o   2.1020   0.5627   2.2160   0.7300   1.9880   0.8565 0.2283000 1.125000 
1 1 1   33    5   -8 o   2.1910   0.5524   2.5020   0.6300   1.8790   0.9075 0.6228000 1.105000 
1 1 1   33    5   -5 o   5.8140   0.3594   6.2200   0.2918   5.4080   0.6569 0.8122000 0.7188000 
1 1 1   33    5   -2 o   1.6100   0.4422   1.6510   0.4950   1.5700   0.7328 0.8091000E-01 0.8843000 
1 1 1   33    5    1 o   1.9670   0.5924   2.1780   0.8968   1.7560   0.7743 0.4217000 1.185000 
1 1 1   33    5    4 o   3.8860   0.5522   3.1220   1.0890   4.6490   0.1850 -1.527000 1.104000 
1 1 1   33    5    7 o   2.8180   0.5494   2.8340   0.9882   2.8020   0.4804 0.3204000E-01 1.099000 
1 1 1   33    5   10 o   1.5590   0.4935   1.5060   0.7144   1.6110   0.6811 -0.1053000 0.9871000 
1 1 1   33    6   -9 o   2.9060   0.5109   3.2600   0.5858   2.5530   0.8371 0.7066000 1.022000 
1 1 1   33    6   -6 o   3.1850   0.5443   2.4620   0.7589   3.9090   0.7805 -1.447000 1.089000 
1 1 1   33    6   -3 o   6.6900   0.2409   6.0160   0.3473   7.3640   0.3339 -1.348000 0.4817000 
1 1 1   33    6    0 o   5.2480   0.5297   4.5770   1.0300   5.9200   0.2464 -1.343000 1.059000 
1 1 1   33    6    3 o   1.2410   0.4138   1.4350   0.6904   1.0460   0.4564 0.3899000 0.8276000 
1 1 1   33    6    6 o   2.6690   0.5375   2.5110   0.9570   2.8270   0.4896 -0.3160000 1.075000 
1 1 1   33    6    9 o   2.6010   0.5555   2.5360   0.9289   2.6660   0.6095 -0.1306000 1.111000 
1 1 1   33    7  -10 o   1.3910   0.4654   1.4610   0.6806   1.3220   0.6350 0.1391000 0.9308000 
1 1 1   33    7   -7 o   1.7840   0.5141   1.7500   0.7091   1.8190   0.7446 -0.6889000E-01 1.028000 
1 1 1   33    7   -4 o   2.8570   0.5426   2.5340   0.9111   3.1800   0.5897 -0.6459000 1.085000 
1 1 1   33    7   -1 o   3.3310   0.3071   2.8880   0.4352   3.7740   0.4335 -0.8859000 0.6143000 
1 1 1   33    7    2 o   3.0820   0.4795   3.1750   0.8694   2.9880   0.4046 0.1870000 0.9589000 
1 1 1   33    7    5 o   2.9730   0.5108   2.5560   0.9090   3.3900   0.4662 -0.8337000 1.022000 
1 1 1   33    7    8 o   4.9460   0.4432   4.5470   0.8006   5.3440   0.3804 -0.7968000 0.8864000 
1 1 1   33    8   -8 o   4.6180   0.3449   4.3590   0.4660   4.8760   0.5086 -0.5164000 0.6898000 
1 1 1   33    8   -5 o   2.0650   0.5019   1.9180   0.6908   2.2120   0.7282 -0.2933000 1.004000 
1 1 1   33    8   -2 o   3.7740   0.2981   3.3130   0.4484   4.2340   0.3929 -0.9211000 0.5962000 
1 1 1   33    8    1 o   1.7480   0.4124   1.9860   0.5769   1.5100   0.5894 0.4765000 0.8248000 
1 1 1   33    8    4 o   5.4630   0.2351   6.3200   0.2786   4.6060   0.3789 1.714000 0.4703000 
1 1 1   33    8    7 o   3.9400   0.3250   4.3660   0.4259   3.5140   0.4911 0.8522000 0.6501000 
1 1 1   33    9   -6 o   2.4640   0.5030   2.0570   0.7062   2.8710   0.7165 -0.8143000 1.006000 
1 1 1   33    9   -3 o   1.7170   0.5079   1.7550   0.7637   1.6790   0.6697 0.7556000E-01 1.016000 
1 1 1   33    9    0 o   2.0610   0.3938   2.7170   0.5284   1.4060   0.5841 1.311000 0.7877000 
1 1 1   33    9    3 o   5.9470   0.2278   6.6810   0.2750   5.2130   0.3632 1.468000 0.4556000 
1 1 1   33    9    6 o   1.2470   0.4188   1.0800   0.5148   1.4140   0.6607 -0.3332000 0.8376000 
1 1 1   33   10   -4 o   3.6670   0.3261   3.0450   0.4695   4.2880   0.4526 -1.243000 0.6522000 
1 1 1   33   10   -1 o   4.4680   0.4371   5.2370   0.3077   3.7000   0.8181 1.537000 0.8741000 
1 1 1   33   10    2 o   3.0520   0.3769   3.3560   0.4782   2.7490   0.5828 0.6071000 0.7538000 
1 1 1   33   10    5 o   2.3860   0.4831   2.8960   0.5776   1.8750   0.7746 1.021000 0.9662000 
1 1 1   33   11   -2 f   5.6630   0.3046   5.3190   0.5177   6.0070   0.3212 -0.6874000 0.6092000 
1 1 1   33   11    1 o   4.1040   0.3860   4.5020   0.3537   3.7070   0.6862 0.7949000 0.7720000 
1 1 1   33   11    4 o   1.1390   0.5816   1.1390   0.5816  ?   ?       ?      ? 
1 1 1   34    1  -12 o   2.7070   0.7286   2.7070   0.7286  ?   ?       ?      ? 
1 1 1   34    1   -9 o   4.1080   0.5094   4.4190   0.4166   3.7980   0.9297 0.6209000 1.019000 
1 1 1   34    1   -6 o   6.2140   0.3124   6.1510   0.2699   6.2770   0.5636 -0.1267000 0.6249000 
1 1 1   34    1   -3 o   4.3170   0.4137   4.2210   0.2825   4.4130   0.7776 -0.1920000 0.8273000 
1 1 1   34    1    0 o   3.2540   0.6046   2.7260   0.9347   3.7810   0.7670 -1.055000 1.209000 
1 1 1   34    1    3 o   5.7260   0.4318   5.4460   0.6322   6.0060   0.5884 -0.5601000 0.8636000 
1 1 1   34    1    6 f   7.4250   0.2879   7.5030   0.5366   7.3470   0.2090 0.1564000 0.5758000 
1 1 1   34    1    9 o   2.5220   0.6324   2.9800   1.0970   2.0630   0.6287 0.9172000 1.265000 
1 1 1   34    1   12 o   1.3450   0.4518   1.4180   0.7000   1.2720   0.5716 0.1462000 0.9037000 
1 1 1   34    2  -13 o   1.5190   0.4997   1.3830   0.6421   1.6550   0.7659 -0.2718000 0.9994000 
1 1 1   34    2  -10 o   1.7570   0.5461   1.6470   0.6885   1.8680   0.8478 -0.2212000 1.092000 
1 1 1   34    2   -7 o   2.7810   0.5350   3.1760   0.4966   2.3860   0.9477 0.7899000 1.070000 
1 1 1   34    2   -4 o   5.2310   0.3498   5.1040   0.2766   5.3590   0.6426 -0.2552000 0.6996000 
1 1 1   34    2   -1 o   5.9400   0.4064   5.9970   0.5949   5.8820   0.5538 0.1146000 0.8128000 
1 1 1   34    2    2 f   8.3740   0.3384   8.0710   0.4882   8.6770   0.4687 -0.6057000 0.6768000 
1 1 1   34    2    5 o   2.8780   0.6280   3.6300   0.9138   2.1260   0.8617 1.504000 1.256000 
1 1 1   34    2    8 o   2.2330   0.5596   2.0420   0.9289   2.4230   0.6244 -0.3804000 1.119000 
1 1 1   34    2   11 o   1.8090   0.5944   2.1680   1.0090   1.4500   0.6281 0.7185000 1.189000 
1 1 1   34    3  -11 o   1.4060   0.4745   1.1440   0.5489   1.6670   0.7740 -0.5232000 0.9489000 
1 1 1   34    3   -8 o   2.5270   0.5878   2.3030   0.6630   2.7520   0.9709 -0.4485000 1.176000 
1 1 1   34    3   -5 o   8.7240   0.2865   9.1130   0.2921   8.3350   0.4930 0.7780000 0.5730000 
1 1 1   34    3   -2 o   7.4140   0.3675   6.9900   0.5610   7.8370   0.4749 -0.8474000 0.7350000 
1 1 1   34    3    1 o   6.5770   0.3874   6.6780   0.5660   6.4750   0.5292 0.2030000 0.7748000 
1 1 1   34    3    4 o   5.5240   0.4293   5.9470   0.5807   5.1020   0.6325 0.8443000 0.8587000 
1 1 1   34    3    7 o   1.5460   0.4782   1.6030   0.7763   1.4900   0.5586 0.1122000 0.9564000 
1 1 1   34    3   10 o   2.2580   0.5723   2.3880   0.9078   2.1290   0.6972 0.2592000 1.145000 
1 1 1   34    4   -9 o   2.0040   0.4460   2.7770   0.6511   1.2310   0.6096 1.546000 0.8919000 
1 1 1   34    4   -6 f   2.3800   0.5412   2.5820   0.6220   2.1790   0.8857 0.4026000 1.082000 
1 1 1   34    4   -3 o   3.2390   0.4881   3.4700   0.3209   3.0080   0.9220 0.4616000 0.9763000 
1 1 1   34    4    0 o   4.3290   0.5263   4.6590   0.7239   3.9990   0.7642 0.6598000 1.053000 
1 1 1   34    4    3 o   2.6170   0.6538   2.7440   0.9395   2.4900   0.9095 0.2547000 1.308000 
1 1 1   34    4    6 o   3.5600   0.4707   4.0570   0.8766   3.0640   0.3431 0.9930000 0.9413000 
1 1 1   34    4    9 o   2.2950   0.5228   2.1360   0.8856   2.4540   0.5559 -0.3184000 1.046000 
1 1 1   34    5  -10 o   1.1230   0.3929   1.0700   0.5244   1.1760   0.5853 -0.1059000 0.7858000 
1 1 1   34    5   -7 o   4.5820   0.4264   4.4720   0.3838   4.6930   0.7616 -0.2212000 0.8528000 
1 1 1   34    5   -4 o   3.0950   0.5700   3.6780   0.3673   2.5130   1.0790 1.165000 1.140000 
1 1 1   34    5   -1 o   3.2270   0.7125   3.2890   1.0910   3.1650   0.9171 0.1233000 1.425000 
1 1 1   34    5    2 o   3.7460   0.6541   3.7070   0.9993   3.7850   0.8443 -0.7774000E-01 1.308000 
1 1 1   34    5    5 o   4.5060   0.4602   3.8490   0.8987   5.1630   0.1985 -1.313000 0.9204000 
1 1 1   34    5    8 o   1.9870   0.5103   1.5800   0.7435   2.3950   0.6993 -0.8150000 1.021000 
1 1 1   34    6   -8 o   4.4720   0.4860   5.3980   0.4115   3.5460   0.8807 1.852000 0.9720000 
1 1 1   34    6   -5 o   1.2860   0.4121   1.2880   0.5598   1.2840   0.6050 0.4412000E-02 0.8243000 
1 1 1   34    6   -2 o   8.0500   0.1976   8.0500   0.1976  ?   ?       ?      ? 
1 1 1   34    6    1 o   5.3320   0.4559   5.1900   0.6535   5.4740   0.6358 -0.2842000 0.9118000 
1 1 1   34    6    4 o   1.7830   0.4779   1.7990   0.8184   1.7680   0.4937 0.3124000E-01 0.9558000 
1 1 1   34    6    7 o   4.1720   0.4682   3.6560   0.8811   4.6880   0.3168 -1.032000 0.9363000 
1 1 1   34    7   -6 o   4.1070   0.3781   3.2920   0.5777   4.9230   0.4880 -1.631000 0.7562000 
1 1 1   34    7   -3 o   1.7140   0.4533   1.7570   0.6133   1.6700   0.6677 0.8709000E-01 0.9066000 
1 1 1   34    7    0 o   1.6710   0.4922   1.7610   0.7925   1.5800   0.5840 0.1812000 0.9844000 
1 1 1   34    7    3 f   2.8640   0.6217   3.0940   0.8670   2.6330   0.8912 0.4613000 1.243000 
1 1 1   34    7    6 o   1.9050   0.4449   1.5370   0.7254   2.2720   0.5152 -0.7344000 0.8897000 
1 1 1   34    8   -7 o   2.3390   0.5137   2.4770   0.6955   2.2010   0.7561 0.2759000 1.027000 
1 1 1   34    8   -4 o   2.6880   0.5165   2.2210   0.8283   3.1540   0.6174 -0.9335000 1.033000 
1 1 1   34    8   -1 o   1.4790   0.4135   1.5410   0.5792   1.4180   0.5903 0.1228000 0.8270000 
1 1 1   34    8    2 o   3.7100   0.3998   4.0700   0.6996   3.3510   0.3873 0.7194000 0.7997000 
1 1 1   34    8    5 o   0.9351   0.3211   0.9904   0.4774   0.8798   0.4296 0.1106000 0.6422000 
1 1 1   34    9   -5 o   1.2860   0.4078   1.3610   0.5852   1.2110   0.5681 0.1499000 0.8156000 
1 1 1   34    9   -2 o   1.3340   0.3954   1.3980   0.5565   1.2690   0.5618 0.1290000 0.7908000 
1 1 1   34    9    1 o   1.5450   0.4083   1.2490   0.5464   1.8420   0.6068 -0.5931000 0.8166000 
1 1 1   34    9    4 o   4.0010   0.3137   5.2160   0.3287   2.7870   0.5344 2.429000 0.6274000 
1 1 1   34   10    0 o   1.4790   0.4122   1.5640   0.5893   1.3950   0.5766 0.1688000 0.8244000 
1 1 1   35    1  -11 o   1.4200   0.6580   1.4200   0.6580  ?   ?       ?      ? 
1 1 1   35    1   -8 o   4.8400   0.4870   5.9660   0.3018   3.7150   0.9260 2.251000 0.9739000 
1 1 1   35    1   -5 o   3.2980   0.5775   3.1080   0.6688   3.4880   0.9416 -0.3802000 1.155000 
1 1 1   35    1   -2 o   2.0780   0.6063   2.2950   0.8986   1.8610   0.8141 0.4336000 1.213000 
1 1 1   35    1    1 o   5.7320   0.4244   5.6110   0.6539   5.8530   0.5413 -0.2412000 0.8489000 
1 1 1   35    1    4 o   2.8910   0.6598   2.8020   0.9314   2.9800   0.9348 -0.1787000 1.320000 
1 1 1   35    1    7 o   1.8440   0.4890   1.7610   0.8030   1.9270   0.5581 -0.1659000 0.9779000 
1 1 1   35    1   10 o   1.8390   0.5588   1.8920   0.9246   1.7870   0.6279 0.1043000 1.118000 
1 1 1   35    2  -12 o   1.1050   0.4024   1.1160   0.5740   1.0930   0.5641 0.2264000E-01 0.8048000 
1 1 1   35    2   -9 o   6.0060   0.6055   7.0010   0.2994   5.0100   1.1730 1.990000 1.211000 
1 1 1   35    2   -6 o   1.9110   0.5425   1.6870   0.6219   2.1340   0.8891 -0.4468000 1.085000 
1 1 1   35    2   -3 o   2.1700   0.5365   1.7870   0.5400   2.5530   0.9272 -0.7657000 1.073000 
1 1 1   35    2    0 o   3.4150   0.6137   3.0390   0.8982   3.7920   0.8364 -0.7530000 1.227000 
1 1 1   35    2    3 o   2.4530   0.6445   2.3800   0.9010   2.5260   0.9217 -0.1459000 1.289000 
1 1 1   35    2    6 o   1.9380   0.4978   1.9400   0.8731   1.9370   0.4786 0.3629000E-02 0.9956000 
1 1 1   35    2    9 o   2.1730   0.6105   2.1180   0.8935   2.2280   0.8321 -0.1095000 1.221000 
1 1 1   35    2   12 o   1.1530   0.4075   1.0540   0.5442   1.2520   0.6066 -0.1977000 0.8150000 
1 1 1   35    3  -10 o   1.6030   0.4932   1.8280   0.7248   1.3780   0.6691 0.4507000 0.9864000 
1 1 1   35    3   -7 o   2.3210   0.5490   2.7100   0.5821   1.9310   0.9310 0.7791000 1.098000 
1 1 1   35    3   -4 o   6.5700   0.3085   6.8050   0.2419   6.3350   0.5675 0.4698000 0.6169000 
1 1 1   35    3   -1 o   7.1740   0.3777   7.3220   0.5398   7.0250   0.5286 0.2972000 0.7555000 
1 1 1   35    3    2 o   7.4800   0.3647   7.4430   0.5101   7.5170   0.5214 -0.7426000E-01 0.7295000 
1 1 1   35    3    5 o   3.8030   0.6688   3.6180   1.0550   3.9890   0.8225 -0.3707000 1.338000 
1 1 1   35    3    8 o   3.1730   0.5033   3.1050   0.9242   3.2420   0.3989 -0.1370000 1.007000 
1 1 1   35    3   11 o   1.2160   0.4142   1.3010   0.6388   1.1320   0.5275 0.1689000 0.8284000 
1 1 1   35    4   -8 o   3.0850   0.4835   4.0640   0.4087   2.1070   0.8764 1.958000 0.9670000 
1 1 1   35    4   -5 o   5.9740   0.6205   7.4440   0.3232   4.5040   1.1980 2.941000 1.241000 
1 1 1   35    4   -2 o   3.1140   0.7096   3.1470   1.1040   3.0810   0.8924 0.6627000E-01 1.419000 
1 1 1   35    4    1 o   8.3250   0.4103   8.7180   0.6628   7.9320   0.4839 0.7860000 0.8207000 
1 1 1   35    4    4 o   3.5570   0.7353   3.8420   0.8942   3.2730   1.1670 0.5687000 1.471000 
1 1 1   35    4    7 o   1.8800   0.4642   1.6460   0.7662   2.1140   0.5241 -0.4678000 0.9283000 
1 1 1   35    4   10 o   1.3160   0.4628   1.5130   0.7563   1.1190   0.5337 0.3933000 0.9257000 
1 1 1   35    5   -9 o   2.2420   0.5090   2.7100   0.6353   1.7740   0.7953 0.9359000 1.018000 
1 1 1   35    5   -6 o   1.8430   0.4530   2.3260   0.6216   1.3590   0.6590 0.9674000 0.9059000 
1 1 1   35    5   -3 o   6.1150   0.3429   7.0500   0.2059   5.1800   0.6541 1.870000 0.6858000 
1 1 1   35    5    0 o   2.3730   0.6846   2.0310   0.8601   2.7160   1.0650 -0.6843000 1.369000 
1 1 1   35    5    3 o   2.2370   0.6036   2.5940   0.8935   1.8790   0.8119 0.7149000 1.207000 
1 1 1   35    5    6 o   2.2230   0.5154   2.4260   0.9187   2.0210   0.4674 0.4053000 1.031000 
1 1 1   35    5    9 o   2.4210   0.4176   1.4490   0.6978   3.3930   0.4588 -1.944000 0.8351000 
1 1 1   35    6   -7 o   2.9600   0.4907   3.3830   0.4531   2.5370   0.8706 0.8466000 0.9815000 
1 1 1   35    6   -4 o   2.5580   0.4942   3.0350   0.4976   2.0810   0.8539 0.9541000 0.9883000 
1 1 1   35    6   -1 o   2.9800   0.6280   3.4410   0.8905   2.5190   0.8858 0.9216000 1.256000 
1 1 1   35    6    2 o   1.4330   0.4713   1.2380   0.6081   1.6280   0.7202 -0.3906000 0.9426000 
1 1 1   35    6    5 o   1.3430   0.4252   1.4550   0.6931   1.2300   0.4927 0.2256000 0.8504000 
1 1 1   35    6    8 f   1.1460   0.5902   1.1460   0.5902  ?   ?       ?      ? 
1 1 1   35    7   -5 o   2.6360   0.4790   2.6290   0.6218   2.6430   0.7288 -0.1387000E-01 0.9580000 
1 1 1   35    7   -2 o   6.0400   0.3233   6.4090   0.2674   5.6700   0.5886 0.7390000 0.6465000 
1 1 1   35    7    1 o   1.3140   0.3850   1.1880   0.5849   1.4400   0.5007 -0.2521000 0.7699000 
1 1 1   35    7    4 o   2.5980   0.4639   2.3010   0.8612   2.8960   0.3450 -0.5948000 0.9277000 
1 1 1   35    8   -3 f   2.7320   0.4236   3.6730   0.3427   1.7910   0.7748 1.882000 0.8472000 
1 1 1   35    8    0 o   1.1360   0.3580   1.0320   0.4761   1.2390   0.5347 -0.2075000 0.7160000 
1 1 1   35    8    3 o   2.6280   0.5552   3.2410   0.7635   2.0150   0.8063 1.226000 1.110000 
1 1 1   36    1  -10 o   1.3220   0.4596   1.1470   0.5445   1.4970   0.7407 -0.3494000 0.9193000 
1 1 1   36    1   -7 o   1.8730   0.5181   1.9590   0.6415   1.7870   0.8138 0.1724000 1.036000 
1 1 1   36    1   -4 f   3.1700   0.5009   3.6680   0.3502   2.6710   0.9386 0.9964000 1.002000 
1 1 1   36    1   -1 o   6.8840   0.3927   7.6630   0.5152   6.1040   0.5927 1.558000 0.7853000 
1 1 1   36    1    2 o   8.0260   0.3451   7.1250   0.5007   8.9280   0.4750 -1.804000 0.6902000 
1 1 1   36    1    5 o   4.4810   0.5527   4.1050   0.8664   4.8560   0.6864 -0.7508000 1.105000 
1 1 1   36    1    8 o   4.8120   0.4497   4.5420   0.7977   5.0820   0.4155 -0.5394000 0.8994000 
1 1 1   36    1   11 o   2.3710   0.5397   2.1750   0.9082   2.5670   0.5832 -0.3915000 1.079000 
1 1 1   36    2   -8 o   1.3330   0.4450   1.3440   0.5849   1.3220   0.6709 0.2202000E-01 0.8901000 
1 1 1   36    2   -5 o   4.5810   0.4854   4.7900   0.5626   4.3710   0.7912 0.4195000 0.9708000 
1 1 1   36    2   -2 o   2.1730   0.6060   2.1100   0.8511   2.2350   0.8629 -0.1257000 1.212000 
1 1 1   36    2    1 o   4.7840   0.4896   4.7270   0.7251   4.8410   0.6579 -0.1134000 0.9791000 
1 1 1   36    2    4 o   2.6410   0.6963   2.8300   1.0660   2.4520   0.8964 0.3781000 1.393000 
1 1 1   36    2    7 o   1.1160   0.3896   1.3640   0.6608   0.8675   0.4130 0.4967000 0.7793000 
1 1 1   36    2   10 o   1.6740   0.5006   1.6890   0.7816   1.6590   0.6258 0.3000000E-01 1.001000 
1 1 1   36    3   -9 o   2.4280   0.4312   3.3640   0.5101   1.4920   0.6953 1.872000 0.8623000 
1 1 1   36    3   -6 o   2.1170   0.5117   2.5030   0.5871   1.7300   0.8382 0.7732000 1.023000 
1 1 1   36    3   -3 o   7.0790   0.2969   7.5050   0.2078   6.6520   0.5563 0.8538000 0.5938000 
1 1 1   36    3    0 f   5.1050   0.5656   4.9220   0.9221   5.2870   0.6551 -0.3658000 1.131000 
1 1 1   36    3    3 o   4.9780   0.5926   5.2760   0.6440   4.6790   0.9950 0.5965000 1.185000 
1 1 1   36    3    6 o   3.7770   0.4573   3.2450   0.8897   4.3100   0.2117 -1.065000 0.9146000 
1 1 1   36    3    9 o   2.7510   0.4404   1.5300   0.7610   3.9710   0.4434 -2.441000 0.8808000 
1 1 1   36    4   -7 o   2.2890   0.4758   2.8420   0.5712   1.7370   0.7612 1.105000 0.9517000 
1 1 1   36    4   -4 o   2.8300   0.4899   3.4460   0.3746   2.2140   0.9054 1.232000 0.9799000 
1 1 1   36    4   -1 o   3.8360   0.6679   4.4560   0.7915   3.2170   1.0760 1.239000 1.336000 
1 1 1   36    4    2 o   7.6670   0.3296   8.0750   0.4649   7.2600   0.4672 0.8157000 0.6591000 
1 1 1   36    4    5 o   1.5310   0.5007   1.5910   0.7367   1.4700   0.6782 0.1215000 1.001000 
1 1 1   36    4    8 o   2.7740   0.4944   2.2610   0.9098   3.2870   0.3874 -1.026000 0.9888000 
1 1 1   36    5   -5 o   1.8500   0.5029   2.1180   0.7028   1.5830   0.7195 0.5352000 1.006000 
1 1 1   36    5   -2 o   5.0800   0.3891   5.9540   0.1895   4.2070   0.7548 1.746000 0.7782000 
1 1 1   36    5    1 o   2.5950   0.6127   2.9110   0.8867   2.2790   0.8459 0.6322000 1.225000 
1 1 1   36    5    4 o   3.4260   0.5536   3.3100   0.8404   3.5430   0.7207 -0.2327000 1.107000 
1 1 1   36    5    7 o   1.1810   0.4251   1.1620   0.5965   1.1990   0.6059 -0.3650000E-01 0.8502000 
1 1 1   36    6   -3 o   2.5930   0.4286   3.1800   0.3237   2.0060   0.7936 1.174000 0.8571000 
1 1 1   36    6    0 f   1.2820   0.4376   1.2670   0.6146   1.2980   0.6230 -0.3094000E-01 0.8752000 
1 1 1   36    6    3 o   1.4330   0.4729   1.3260   0.6350   1.5390   0.7008 -0.2132000 0.9457000 
1 1 1   36    7   -1 o   1.7380   0.4273   2.0450   0.5297   1.4310   0.6707 0.6147000 0.8546000 
1 1 1   36    7    2 o   1.9410   0.6306   1.9870   0.9167   1.8940   0.8663 0.9327000E-01 1.261000 
1 1 1   37    1   -9 o   3.3240   0.4775   4.7910   0.4150   1.8570   0.8601 2.935000 0.9550000 
1 1 1   37    1   -6 o   1.3970   0.4525   1.3500   0.5833   1.4450   0.6920 -0.9506000E-01 0.9051000 
1 1 1   37    1   -3 o   1.8330   0.5023   1.3210   0.5079   2.3440   0.8668 -1.022000 1.005000 
1 1 1   37    1    0 o   3.0680   0.6347   3.1330   0.8812   3.0030   0.9136 0.1300000 1.269000 
1 1 1   37    1    3 o   2.2250   0.6412   2.0890   0.9142   2.3610   0.8992 -0.2712000 1.282000 
1 1 1   37    1    6 o   3.5790   0.4788   3.2320   0.9139   3.9260   0.2864 -0.6941000 0.9577000 
1 1 1   37    1    9 o   2.5090   0.6345   2.9300   0.9659   2.0870   0.8231 0.8423000 1.269000 
1 1 1   37    2   -7 o   2.8370   0.4914   3.4840   0.4304   2.1910   0.8836 1.293000 0.9828000 
1 1 1   37    2   -4 o   2.4110   0.4929   2.9240   0.4308   1.8990   0.8867 1.025000 0.9859000 
1 1 1   37    2   -1 o   2.0720   0.6194   2.0700   0.9172   2.0750   0.8327 -0.5263000E-02 1.239000 
1 1 1   37    2    2 o   3.5920   0.6929   3.9220   0.8488   3.2630   1.0950 0.6582000 1.386000 
1 1 1   37    2    5 f   3.3740   0.5905   3.2820   0.8849   3.4650   0.7821 -0.1831000 1.181000 
1 1 1   37    2    8 o   3.3600   0.5892   2.7110   1.1400   4.0090   0.2985 -1.298000 1.178000 
1 1 1   37    3   -5 o   1.9420   0.5335   1.9120   0.6795   1.9710   0.8225 -0.5947000E-01 1.067000 
1 1 1   37    3   -2 o   3.4910   0.5995   3.8680   0.7822   3.1150   0.9088 0.7526000 1.199000 
1 1 1   37    3    1 o   3.6790   0.5951   3.5440   0.8821   3.8140   0.7990 -0.2695000 1.190000 
1 1 1   37    3    4 o   3.6310   0.5597   3.1900   0.8658   4.0720   0.7095 -0.8828000 1.119000 
1 1 1   37    3    7 o   1.8090   0.4623   1.5970   0.7909   2.0200   0.4788 -0.4231000 0.9246000 
1 1 1   37    4   -3 o   7.4250   0.2649   7.5020   0.2486   7.3470   0.4678 0.1551000 0.5297000 
1 1 1   37    4    0 o   2.6300   0.6225   2.4240   0.8979   2.8350   0.8623 -0.4111000 1.245000 
1 1 1   37    4    3 o   3.3710   0.5644   2.8210   0.8566   3.9210   0.7352 -1.100000 1.129000 
1 1 1   37    4    6 o   1.1000   0.5671   1.1000   0.5671  ?   ?       ?      ? 
1 1 1   37    5   -1 o   1.3350   0.4464   1.2820   0.6136   1.3880   0.6486 -0.1055000 0.8928000 
1 1 1   37    5    2 o   1.7670   0.5222   1.9510   0.7861   1.5840   0.6875 0.3678000 1.044000 
1 1 1   38    1   -5 o   1.3080   0.4465   1.2730   0.5849   1.3440   0.6748 -0.7116000E-01 0.8930000 
1 1 1   38    1   -2 o   2.7440   0.6731   2.5170   1.0030   2.9720   0.8975 -0.4544000 1.346000 
1 1 1   38    1    1 o   3.0940   0.6392   2.3600   1.0310   3.8270   0.7563 -1.466000 1.278000 
1 1 1   38    1    4 o   4.2130   0.7420   4.2130   0.7420  ?   ?       ?      ? 
1 1 1   38    1    7 o   3.0530   0.4647   1.9890   0.8611   4.1160   0.3497 -2.126000 0.9294000 
1 1 1   38    2   -6 o   1.0560   0.5013   1.0560   0.5013  ?   ?       ?      ? 
1 1 1   38    2   -3 o   1.4580   0.4318   1.3530   0.4829   1.5640   0.7161 -0.2106000 0.8637000 
1 1 1   38    2    0 o   4.3890   0.4966   4.5490   0.6621   4.2280   0.7404 0.3207000 0.9932000 
1 1 1   38    2    3 o   4.5820   0.4723   4.3650   0.7234   4.7980   0.6074 -0.4329000 0.9446000 
1 1 1   38    2    6 o   1.9730   0.5595   1.4940   0.7473   2.4530   0.8330 -0.9589000 1.119000 
1 1 1   38    3   -4 o   2.7350   0.4820   3.5070   0.3442   1.9630   0.9005 1.544000 0.9640000 
1 1 1   38    3   -1 o   1.4600   0.4748   1.3350   0.6346   1.5850   0.7065 -0.2501000 0.9496000 
1 1 1   38    3    2 o   1.9500   0.5584   2.2110   0.8527   1.6890   0.7213 0.5219000 1.117000 
1 1 1   39    1   -4 o   4.5500   0.5482   5.5950   0.2402   3.5050   1.0700 2.091000 1.096000 
1 1 1   39    1   -1 o   1.3690   0.4622   1.5570   0.7040   1.1810   0.5990 0.3766000 0.9244000 
1 1 1   39    1    2 o   1.4610   0.4901   1.4880   0.6849   1.4330   0.7012 0.5534000E-01 0.9802000 
1 1 1   39    2    1 o   3.0690   1.1320   3.0690   1.1320  ?   ?       ?      ? 
#END OF REFLECTIONS
